##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     SHELXL-97
_journal_data_validation_number     ?
_journal_date_recd_electronic     2007-11-19
_journal_date_accepted     2008-06-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      7
_journal_page_first     m928
_journal_page_last     m928
_journal_paper_category     QM
_journal_coeditor_code     KJ2082
_publ_contact_author_name     'Prof. Xie, Ya-Bo'
_publ_contact_author_address
;
College of Environmental and Energy Engineering
Beijing University of Technology
Beijing 100022
People's Republic of China
;
_publ_contact_author_email     xieyabo@bjut.edu.cn
_publ_contact_author_fax     '86-10-67391983'
_publ_contact_author_phone     '86-10-67392130'
_publ_section_title
;
Pentaaqua(1H-benzimidazole-5,6-dicarboxylato-κN³)copper(II)
pentahydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Gao, Qian'
;
College of Environmental and Energy Engineering
Beijing University of Technology
Beijing 100022
People's Republic of China
;
    'Gao, Wei-Hong'
;
College of Environmental and Energy Engineering
Beijing University of Technology
Beijing 100022
People's Republic of China
;
    'Zhang, Chao-Yan'
;
College of Environmental and Energy Engineering
Beijing University of Technology
Beijing 100022
People's Republic of China
;
    'Xie, Ya-Bo'
;
College of Environmental and Energy Engineering
Beijing University of Technology
Beijing 100022
People's Republic of China
;
data_I
_chemical_name_systematic
;
Pentaaqua(1H-benzimidazole-5,6-dicarboxylato-\kN³)copper(II)
pentahydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H14 Cu N2 O9, 5(H2 O)'
_chemical_formula_sum     'C9 H24 Cu N2 O14'
_chemical_formula_iupac     '[Cu (C9 H4 N2 O4) (H2 O)5], 5H2 O'
_chemical_formula_weight     447.84
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.8449(5)
_cell_length_b     11.4381(8)
_cell_length_c     12.3549(9)
_cell_angle_alpha     78.15490(10)
_cell_angle_beta     78.62240(10)
_cell_angle_gamma     74.88040(10)
_cell_volume     903.29(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2164
_cell_measurement_theta_min     2.73
_cell_measurement_theta_max     27.65
_cell_measurement_temperature     296(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Green
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.24
_exptl_crystal_density_diffrn     1.647
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     466
_exptl_absorpt_coefficient_mu     1.283
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1998)'
_exptl_absorpt_correction_T_min     0.7483
_exptl_absorpt_correction_T_max     0.7483
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4648
_diffrn_reflns_av_R_equivalents     0.0177
_diffrn_reflns_av_sigmaI/netI     0.0346
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3164
_reflns_number_gt     2774
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0402
_refine_ls_R_factor_gt     0.0338
_refine_ls_wR_factor_gt     0.0879
_refine_ls_wR_factor_ref     0.0924
_refine_ls_goodness_of_fit_ref     1.050
_refine_ls_restrained_S_all     1.056
_refine_ls_number_reflns     3164
_refine_ls_number_parameters     295
_refine_ls_number_restraints     20
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0394P)²+1.2855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.322
_refine_diff_density_min     -0.535
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cu' 'Cu' 0.3201 1.2651
                         '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'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_computing_data_reduction     'SAINT (Bruker, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    Cu Cu2 0.40064(5) 0.90276(3) 0.25900(3) 0.01956(13) Uani d . 1 . .
    C C1 0.5610(5) 0.7927(3) 0.0504(2) 0.0208(6) Uani d . 1 . .
    H H1B 0.5372 0.8719 0.0100 0.025 Uiso calc R 1 . .
    C C2 0.5701(4) 0.6408(2) 0.1857(2) 0.0155(6) Uani d . 1 . .
    C C3 0.5523(4) 0.5625(2) 0.2878(2) 0.0164(6) Uani d . 1 . .
    H H3A 0.4908 0.5933 0.3535 0.020 Uiso calc R 1 . .
    C C4 0.6288(4) 0.4374(2) 0.2891(2) 0.0164(6) Uani d . 1 . .
    C C5 0.7248(4) 0.3904(3) 0.1890(2) 0.0174(6) Uani d . 1 . .
    C C6 0.7410(5) 0.4686(3) 0.0879(2) 0.0209(6) Uani d . 1 . .
    H H6A 0.8036 0.4385 0.0220 0.025 Uiso calc R 1 . .
    C C7 0.6613(4) 0.5927(3) 0.0878(2) 0.0188(6) Uani d . 1 . .
    C C8 0.6183(4) 0.3556(2) 0.4017(2) 0.0181(6) Uani d . 1 . .
    C C9 0.7972(5) 0.2539(3) 0.1890(2) 0.0200(6) Uani d . 1 . .
    N N1 0.6497(4) 0.6937(2) 0.0032(2) 0.0232(6) Uani d . 1 . .
    H H1A 0.6921 0.6925 -0.0670 0.028 Uiso calc R 1 . .
    N N2 0.5095(4) 0.7684(2) 0.16013(19) 0.0178(5) Uani d . 1 . .
    O O1 0.7832(3) 0.3070(2) 0.43846(19) 0.0333(6) Uani d . 1 . .
    O O1W 0.1811(3) 0.8182(2) 0.36057(18) 0.0231(5) Uani d D 1 . .
    H H1D 0.206(6) 0.780(3) 0.418(2) 0.035 Uiso d D 1 . .
    H H1C 0.145(6) 0.774(3) 0.331(3) 0.035 Uiso d D 1 . .
    O O2 0.4460(3) 0.3461(2) 0.45410(18) 0.0296(5) Uani d . 1 . .
    O O2W 0.2065(4) 0.9916(2) 0.14521(19) 0.0267(5) Uani d D 1 . .
    H H2B 0.151(6) 0.950(3) 0.122(3) 0.040 Uiso d D 1 . .
    H H2A 0.119(5) 1.055(3) 0.154(3) 0.040 Uiso d D 1 . .
    O O3 0.6926(3) 0.18604(18) 0.25581(18) 0.0281(5) Uani d . 1 . .
    O O3W 0.6198(3) 0.9979(2) 0.16683(18) 0.0236(5) Uani d D 1 . .
    H H3B 0.652(6) 1.045(3) 0.196(3) 0.035 Uiso d D 1 . .
    H H3C 0.719(5) 0.957(3) 0.139(3) 0.035 Uiso d D 1 . .
    O O4 0.9510(3) 0.21717(19) 0.12100(18) 0.0296(5) Uani d . 1 . .
    O O4W 0.2824(5) 1.0432(2) 0.3484(2) 0.0410(7) Uani d D 1 . .
    H H4B 0.255(7) 1.113(3) 0.320(4) 0.061 Uiso d D 1 . .
    H H4A 0.275(7) 1.030(4) 0.416(2) 0.061 Uiso d D 1 . .
    O O5W 0.6079(3) 0.8194(2) 0.36953(18) 0.0241(5) Uani d D 1 . .
    H H5B 0.647(6) 0.873(3) 0.385(3) 0.036 Uiso d D 1 . .
    H H5A 0.579(6) 0.775(3) 0.424(2) 0.036 Uiso d D 1 . .
    O O6W 0.0815(4) 0.4415(2) 0.3683(2) 0.0397(6) Uani d D 1 . .
    H H6B -0.005(6) 0.402(4) 0.403(4) 0.060 Uiso d D 1 . .
    H H6C 0.164(6) 0.421(4) 0.410(3) 0.060 Uiso d D 1 . .
    O O7W 0.2891(4) 0.2718(2) 0.2314(2) 0.0330(5) Uani d D 1 . .
    H H7A 0.406(4) 0.257(4) 0.244(4) 0.050 Uiso d D 1 . .
    H H7B 0.224(6) 0.331(3) 0.262(3) 0.050 Uiso d D 1 . .
    O O8W 0.9900(4) 0.6813(2) 0.2776(2) 0.0353(6) Uani d D 1 . .
    H H8B 0.874(4) 0.710(4) 0.303(3) 0.053 Uiso d D 1 . .
    H H8A 1.008(7) 0.609(3) 0.303(4) 0.053 Uiso d D 1 . .
    O O9W -0.0044(4) 0.8476(2) 0.0862(2) 0.0339(6) Uani d D 1 . .
    H H9B 0.018(7) 0.825(4) 0.027(3) 0.051 Uiso d D 1 . .
    H H9A 0.013(7) 0.789(3) 0.133(3) 0.051 Uiso d D 1 . .
    O O10W 0.8011(4) 0.9835(2) 0.4212(2) 0.0312(5) Uani d D 1 . .
    H H10B 0.779(6) 1.053(3) 0.387(3) 0.047 Uiso d D 1 . .
    H H10A 0.919(4) 0.953(4) 0.402(3) 0.047 Uiso d D 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Cu2 O4W . 2.037(2) ?
    Cu2 O2W . 2.055(2) ?
    Cu2 N2 . 2.055(2) ?
    Cu2 O1W . 2.070(2) ?
    Cu2 O5W . 2.076(2) ?
    Cu2 O3W . 2.097(2) ?
    C1 N2 . 1.322(4) ?
    C1 N1 . 1.328(4) ?
    C1 H1B . 0.9300 ?
    C2 C3 . 1.393(4) ?
    C2 N2 . 1.396(3) ?
    C2 C7 . 1.397(4) ?
    C3 C4 . 1.387(4) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.420(4) ?
    C4 C8 . 1.510(4) ?
    C5 C6 . 1.382(4) ?
    C5 C9 . 1.510(4) ?
    C6 C7 . 1.381(4) ?
    C6 H6A . 0.9300 ?
    C7 N1 . 1.387(4) ?
    C8 O2 . 1.248(4) ?
    C8 O1 . 1.249(4) ?
    C9 O4 . 1.248(4) ?
    C9 O3 . 1.261(4) ?
    N1 H1A . 0.8600 ?
    O1W H1D . 0.78(2) ?
    O1W H1C . 0.80(2) ?
    O2W H2B . 0.80(3) ?
    O2W H2A . 0.82(3) ?
    O3W H3B . 0.81(2) ?
    O3W H3C . 0.78(2) ?
    O4W H4B . 0.79(3) ?
    O4W H4A . 0.81(3) ?
    O5W H5B . 0.80(2) ?
    O5W H5A . 0.78(2) ?
    O6W H6B . 0.84(3) ?
    O6W H6C . 0.79(3) ?
    O7W H7A . 0.81(3) ?
    O7W H7B . 0.83(3) ?
    O8W H8B . 0.80(3) ?
    O8W H8A . 0.81(3) ?
    O9W H9B . 0.81(3) ?
    O9W H9A . 0.79(3) ?
    O10W H10B . 0.81(3) ?
    O10W H10A . 0.80(3) ?
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
    O4W Cu2 O2W . . 88.82(10) ?
    O4W Cu2 N2 . . 176.07(10) ?
    O2W Cu2 N2 . . 87.32(9) ?
    O4W Cu2 O1W . . 86.06(10) ?
    O2W Cu2 O1W . . 92.49(9) ?
    N2 Cu2 O1W . . 94.83(9) ?
    O4W Cu2 O5W . . 90.71(11) ?
    O2W Cu2 O5W . . 176.77(9) ?
    N2 Cu2 O5W . . 93.11(9) ?
    O1W Cu2 O5W . . 90.66(9) ?
    O4W Cu2 O3W . . 89.28(10) ?
    O2W Cu2 O3W . . 89.14(9) ?
    N2 Cu2 O3W . . 89.94(9) ?
    O1W Cu2 O3W . . 175.03(9) ?
    O5W Cu2 O3W . . 87.67(9) ?
    N2 C1 N1 . . 113.8(2) ?
    N2 C1 H1B . . 123.1 ?
    N1 C1 H1B . . 123.1 ?
    C3 C2 N2 . . 130.6(3) ?
    C3 C2 C7 . . 120.0(3) ?
    N2 C2 C7 . . 109.4(2) ?
    C4 C3 C2 . . 118.3(3) ?
    C4 C3 H3A . . 120.8 ?
    C2 C3 H3A . . 120.8 ?
    C3 C4 C5 . . 120.9(3) ?
    C3 C4 C8 . . 117.1(2) ?
    C5 C4 C8 . . 121.9(2) ?
    C6 C5 C4 . . 120.5(3) ?
    C6 C5 C9 . . 118.4(3) ?
    C4 C5 C9 . . 121.0(3) ?
    C7 C6 C5 . . 117.9(3) ?
    C7 C6 H6A . . 121.0 ?
    C5 C6 H6A . . 121.0 ?
    C6 C7 N1 . . 132.7(3) ?
    C6 C7 C2 . . 122.3(3) ?
    N1 C7 C2 . . 105.0(2) ?
    O2 C8 O1 . . 124.5(3) ?
    O2 C8 C4 . . 118.2(2) ?
    O1 C8 C4 . . 117.3(3) ?
    O4 C9 O3 . . 125.0(3) ?
    O4 C9 C5 . . 117.9(3) ?
    O3 C9 C5 . . 117.0(3) ?
    C1 N1 C7 . . 107.4(2) ?
    C1 N1 H1A . . 126.3 ?
    C7 N1 H1A . . 126.3 ?
    C1 N2 C2 . . 104.4(2) ?
    C1 N2 Cu2 . . 122.93(19) ?
    C2 N2 Cu2 . . 132.25(19) ?
    Cu2 O1W H1D . . 118(3) ?
    Cu2 O1W H1C . . 113(3) ?
    H1D O1W H1C . . 106(4) ?
    Cu2 O2W H2B . . 117(3) ?
    Cu2 O2W H2A . . 123(3) ?
    H2B O2W H2A . . 105(4) ?
    Cu2 O3W H3B . . 118(3) ?
    Cu2 O3W H3C . . 115(3) ?
    H3B O3W H3C . . 109(4) ?
    Cu2 O4W H4B . . 123(3) ?
    Cu2 O4W H4A . . 120(3) ?
    H4B O4W H4A . . 116(5) ?
    Cu2 O5W H5B . . 107(3) ?
    Cu2 O5W H5A . . 122(3) ?
    H5B O5W H5A . . 109(4) ?
    H6B O6W H6C . . 100(5) ?
    H7A O7W H7B . . 107(4) ?
    H8B O8W H8A . . 104(5) ?
    H9B O9W H9A . . 108(4) ?
    H10B O10W H10A . . 107(4) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N2 C2 C3 C4 . . . . -179.4(3) ?
    C7 C2 C3 C4 . . . . 0.6(4) ?
    C2 C3 C4 C5 . . . . 0.7(4) ?
    C2 C3 C4 C8 . . . . 176.6(3) ?
    C3 C4 C5 C6 . . . . -1.1(4) ?
    C8 C4 C5 C6 . . . . -176.7(3) ?
    C3 C4 C5 C9 . . . . -176.4(3) ?
    C8 C4 C5 C9 . . . . 7.9(4) ?
    C4 C5 C6 C7 . . . . 0.1(4) ?
    C9 C5 C6 C7 . . . . 175.5(3) ?
    C5 C6 C7 N1 . . . . -179.2(3) ?
    C5 C6 C7 C2 . . . . 1.3(5) ?
    C3 C2 C7 C6 . . . . -1.6(5) ?
    N2 C2 C7 C6 . . . . 178.3(3) ?
    C3 C2 C7 N1 . . . . 178.7(3) ?
    N2 C2 C7 N1 . . . . -1.3(3) ?
    C3 C4 C8 O2 . . . . 67.2(4) ?
    C5 C4 C8 O2 . . . . -116.9(3) ?
    C3 C4 C8 O1 . . . . -109.2(3) ?
    C5 C4 C8 O1 . . . . 66.7(4) ?
    C6 C5 C9 O4 . . . . 36.1(4) ?
    C4 C5 C9 O4 . . . . -148.5(3) ?
    C6 C5 C9 O3 . . . . -141.7(3) ?
    C4 C5 C9 O3 . . . . 33.8(4) ?
    N2 C1 N1 C7 . . . . -0.4(4) ?
    C6 C7 N1 C1 . . . . -178.6(3) ?
    C2 C7 N1 C1 . . . . 1.0(3) ?
    N1 C1 N2 C2 . . . . -0.5(3) ?
    N1 C1 N2 Cu2 . . . . 172.7(2) ?
    C3 C2 N2 C1 . . . . -178.9(3) ?
    C7 C2 N2 C1 . . . . 1.1(3) ?
    C3 C2 N2 Cu2 . . . . 8.8(5) ?
    C7 C2 N2 Cu2 . . . . -171.1(2) ?
    O2W Cu2 N2 C1 . . . . 47.3(2) ?
    O1W Cu2 N2 C1 . . . . 139.6(2) ?
    O5W Cu2 N2 C1 . . . . -129.5(2) ?
    O3W Cu2 N2 C1 . . . . -41.8(2) ?
    O2W Cu2 N2 C2 . . . . -141.6(3) ?
    O1W Cu2 N2 C2 . . . . -49.4(3) ?
    O5W Cu2 N2 C2 . . . . 41.6(3) ?
    O3W Cu2 N2 C2 . . . . 129.2(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
    O10W H10A O1W 1_655 0.80(3) 2.09(3) 2.855(3) 160(4)
    O10W H10B O3 1_565 0.81(3) 2.05(3) 2.802(3) 155(4)
    O9W H9B O4 2_665 0.81(3) 1.94(3) 2.739(3) 174(4)
    O7W H7B O6W . 0.83(3) 1.95(3) 2.758(4) 166(4)
    O7W H7A O3 . 0.81(3) 1.94(3) 2.735(3) 165(4)
    O6W H6C O2 . 0.79(3) 2.03(3) 2.773(3) 156(5)
    O6W H6B O1 1_455 0.84(3) 1.96(3) 2.772(4) 162(5)
    O5W H5A O2 2_666 0.78(2) 1.84(3) 2.611(3) 170(4)
    O5W H5B O10W . 0.80(2) 2.01(3) 2.793(3) 169(4)
    O4W H4A O10W 2_676 0.81(3) 1.96(3) 2.760(3) 168(5)
    O4W H4B O7W 1_565 0.79(3) 1.97(3) 2.723(4) 160(5)
    O3W H3C O9W 1_655 0.78(2) 2.05(3) 2.820(3) 172(4)
    O3W H3B O3 1_565 0.81(2) 2.00(3) 2.800(3) 170(4)
    O2W H2A O4 1_465 0.82(3) 1.93(3) 2.709(3) 160(4)
    O2W H2B O9W . 0.80(3) 1.94(3) 2.735(3) 172(4)
    O1W H1D O1 2_666 0.78(2) 1.85(3) 2.621(3) 170(4)
    N1 H1A O7W 2_665 0.86 1.97 2.805(3) 162.5
