##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
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#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_date_recd_electronic     2007-04-16
_journal_date_accepted     2007-04-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      5
_journal_page_first     m1494
_journal_page_last     m1494
_journal_paper_category     QM
_journal_coeditor_code     BT2346
_publ_contact_author_name     'Professor. Zongqiu Hu'
_publ_contact_author_address
; College of chemistry
  Central China Normal University
  Wuhan
  Hubei 430079
  China
;
_publ_contact_author_email     zqhu@mail.ccnu.edu.cn
_publ_contact_author_fax     '86 27 67867725'
_publ_contact_author_phone     '86 13657204256'
_publ_section_title
;\
catena-Poly[[[aquacopper(II)]-μ-[(E)-2-(4-oxopentan-2-\
ylideneamino)benzoato-κ⁴O,N,O':O'']
monohydrate]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Minna Cao' .
; Department of Chemistry
  Central China Normal University
  Wuhan
  Hubei 430079
  People's Republic of China
;
    'Shao-Min Shi' .
; Department of Chemistry
  Central China Normal University
  Wuhan
  Hubei 430079
  People's Republic of China
;
    'Fei-Hua Luo' .
; Department of Chemistry
  Central China Normal University
  Wuhan
  Hubei 430079
  People's Republic of China
;
    'Cui-Xia Cheng' .
; Department of Chemistry
  Central China Normal University
  Wuhan
  Hubei 430079
  People's Republic of China
;
    'Zong-Qiu Hu' .
; Department of Chemistry
  Central China Normal University
  Wuhan
  Hubei 430079
  People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[[aquacopper(II)]-μ-[(E)-2-(4-oxopentan-2-ylideneamino)benzoato-
κ⁴O,N,O':O''] monohydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H13 Cu N O4, H2 O'
_chemical_formula_sum     'C12 H15 Cu N O5'
_chemical_formula_iupac     '[Cu (C12 H11 N O2) (H2 O)], H~2~O'
_chemical_formula_weight     316.79
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     8.1933(7)
_cell_length_b     8.8144(7)
_cell_length_c     35.209(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2542.7(4)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     3438
_cell_measurement_theta_min     2.74
_cell_measurement_theta_max     25.09
_cell_measurement_temperature     292(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.02
_exptl_crystal_density_diffrn     1.655
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1304
_exptl_absorpt_coefficient_mu     1.733
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2001)'
_exptl_absorpt_correction_T_min     0.7231
_exptl_absorpt_correction_T_max     0.9662
_exptl_special_details
;
;
_diffrn_ambient_temperature     292(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     17406
_diffrn_reflns_av_R_equivalents     0.1102
_diffrn_reflns_av_sigmaI/netI     0.0747
_diffrn_reflns_theta_min     1.16
_diffrn_reflns_theta_max     27.99
_diffrn_reflns_theta_full     27.99
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -41
_diffrn_reflns_limit_l_max     46
_diffrn_standards_number     ?
_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 > 2sigma(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     3029
_reflns_number_gt     2209
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0655
_refine_ls_R_factor_gt     0.0474
_refine_ls_wR_factor_gt     0.1064
_refine_ls_wR_factor_ref     0.1243
_refine_ls_goodness_of_fit_ref     0.991
_refine_ls_restrained_S_all     0.991
_refine_ls_number_reflns     3029
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0644P)²] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.545
_refine_diff_density_min     -0.622
_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'
    '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'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material     'SHELXTL (Bruker, 2001)'
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 Cu1 0.06114(4) 0.28463(4) 0.410032(10) 0.02286(15) Uani d . 1 . .
    C C1 0.1120(4) 0.0753(4) 0.33769(9) 0.0251(7) Uani d . 1 . .
    C C2 0.1813(4) 0.0274(4) 0.30336(10) 0.0377(8) Uani d . 1 . .
    H H2 0.2658 -0.0430 0.3039 0.045 Uiso calc R 1 . .
    C C3 0.1284(5) 0.0812(5) 0.26910(10) 0.0465(10) Uani d . 1 . .
    H H3 0.1747 0.0459 0.2467 0.056 Uiso calc R 1 . .
    C C4 0.0047(5) 0.1891(4) 0.26804(10) 0.0408(9) Uani d . 1 . .
    H H4 -0.0288 0.2299 0.2450 0.049 Uiso calc R 1 . .
    C C5 -0.0676(4) 0.2348(4) 0.30134(11) 0.0361(8) Uani d . 1 . .
    H H5 -0.1515 0.3058 0.3005 0.043 Uiso calc R 1 . .
    C C6 -0.0183(4) 0.1776(4) 0.33641(8) 0.0246(7) Uani d . 1 . .
    C C7 -0.2511(4) 0.2408(3) 0.37425(9) 0.0249(7) Uani d . 1 . .
    C C8 -0.3701(4) 0.1592(4) 0.34817(10) 0.0398(9) Uani d . 1 . .
    H H8A -0.4201 0.2312 0.3313 0.060 Uiso calc R 1 . .
    H H8B -0.4528 0.1104 0.3631 0.060 Uiso calc R 1 . .
    H H8C -0.3125 0.0843 0.3336 0.060 Uiso calc R 1 . .
    C C9 -0.3244(4) 0.3229(4) 0.40459(9) 0.0276(7) Uani d . 1 . .
    H H9 -0.4373 0.3162 0.4067 0.033 Uiso calc R 1 . .
    C C10 -0.2457(4) 0.4110(4) 0.43107(9) 0.0257(7) Uani d . 1 . .
    C C11 -0.3420(4) 0.4982(4) 0.45991(9) 0.0320(8) Uani d . 1 . .
    H H11A -0.3248 0.4550 0.4846 0.048 Uiso calc R 1 . .
    H H11B -0.4559 0.4933 0.4536 0.048 Uiso calc R 1 . .
    H H11C -0.3070 0.6021 0.4599 0.048 Uiso calc R 1 . .
    C C12 0.1892(4) 0.0166(4) 0.37355(9) 0.0257(7) Uani d . 1 . .
    N N1 -0.0924(3) 0.2318(3) 0.37032(7) 0.0230(6) Uani d . 1 . .
    O O1 -0.0887(2) 0.4241(3) 0.43399(7) 0.0326(6) Uani d . 1 . .
    O O2 0.1718(3) 0.0870(2) 0.40485(6) 0.0266(5) Uani d . 1 . .
    O O3 0.2711(3) -0.1019(3) 0.37077(7) 0.0399(6) Uani d . 1 . .
    O O4 0.2098(3) 0.3404(3) 0.45295(7) 0.0393(6) Uani d . 1 . .
    H H4A 0.2786 0.2819 0.4603 0.059 Uiso d R 1 . .
    H H4B 0.2019 0.4185 0.4640 0.059 Uiso d R 1 . .
    O O5 0.0519(3) 0.6591(3) 0.47715(7) 0.0411(6) Uani d . 1 . .
    H H5A 0.0032 0.5965 0.4590 0.062 Uiso d R 1 . .
    H H5B 0.0082 0.6477 0.4995 0.062 Uiso d R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1 0.0211(2) 0.0222(2) 0.0253(2) 0.00220(15) -0.00185(15) -0.00432(15)
    C1 0.0225(15) 0.0237(16) 0.0292(18) -0.0017(13) 0.0015(13) -0.0027(13)
    C2 0.0340(19) 0.043(2) 0.036(2) 0.0065(16) 0.0054(16) -0.0098(17)
    C3 0.051(2) 0.063(3) 0.026(2) -0.005(2) 0.0076(17) -0.0108(19)
    C4 0.052(2) 0.049(2) 0.0209(18) -0.0052(19) -0.0057(16) 0.0011(16)
    C5 0.0362(19) 0.038(2) 0.034(2) -0.0001(16) -0.0036(15) 0.0015(16)
    C6 0.0258(16) 0.0248(17) 0.0233(17) -0.0047(13) -0.0016(12) -0.0031(13)
    C7 0.0253(15) 0.0214(16) 0.0280(17) 0.0008(13) -0.0049(13) 0.0019(13)
    C8 0.0289(18) 0.046(2) 0.044(2) -0.0029(17) -0.0074(16) -0.0110(19)
    C9 0.0191(15) 0.0300(18) 0.0337(18) 0.0006(13) 0.0008(13) -0.0016(14)
    C10 0.0235(16) 0.0229(16) 0.0306(17) 0.0049(13) 0.0002(13) 0.0031(14)
    C11 0.0261(17) 0.035(2) 0.0349(19) 0.0080(14) 0.0010(14) -0.0064(15)
    C12 0.0194(14) 0.0257(17) 0.0320(18) -0.0040(13) 0.0005(13) -0.0006(14)
    N1 0.0238(13) 0.0196(13) 0.0257(14) 0.0016(10) -0.0024(10) -0.0007(11)
    O1 0.0221(11) 0.0309(13) 0.0449(15) 0.0026(9) -0.0021(10) -0.0164(11)
    O2 0.0324(13) 0.0205(11) 0.0268(12) 0.0041(10) -0.0022(9) -0.0027(9)
    O3 0.0448(15) 0.0365(14) 0.0385(15) 0.0230(12) -0.0048(12) -0.0094(11)
    O4 0.0385(14) 0.0382(14) 0.0411(14) 0.0152(12) -0.0173(11) -0.0181(12)
    O5 0.0456(16) 0.0429(15) 0.0349(14) -0.0157(12) 0.0022(11) 0.0004(12)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    Cu1 O1 . 1.931(2) .
    Cu1 N1 . 1.938(3) .
    Cu1 O2 . 1.972(2) .
    Cu1 O4 . 2.002(2) .
    Cu1 O3 8_665 2.191(2) .
    C1 C6 . 1.399(4) ?
    C1 C2 . 1.400(4) ?
    C1 C12 . 1.504(4) ?
    C2 C3 . 1.367(5) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.390(6) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.374(5) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.394(5) ?
    C5 H5 . 0.9300 ?
    C6 N1 . 1.422(4) ?
    C7 N1 . 1.310(4) ?
    C7 C9 . 1.423(4) ?
    C7 C8 . 1.521(4) ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 C10 . 1.374(4) ?
    C9 H9 . 0.9300 ?
    C10 O1 . 1.296(4) ?
    C10 C11 . 1.498(4) ?
    C11 H11A . 0.9600 ?
    C11 H11B . 0.9600 ?
    C11 H11C . 0.9600 ?
    C12 O3 . 1.246(4) ?
    C12 O2 . 1.273(4) ?
    O3 Cu1 8_655 2.191(2) .
    O4 H4A . 0.8066 ?
    O4 H4B . 0.7933 ?
    O5 H5A . 0.9344 ?
    O5 H5B . 0.8690 ?
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
    O1 Cu1 N1 . . 93.19(10) .
    O1 Cu1 O2 . . 153.49(10) .
    N1 Cu1 O2 . . 91.10(10) .
    O1 Cu1 O4 . . 84.30(9) .
    N1 Cu1 O4 . . 176.97(10) .
    O2 Cu1 O4 . . 90.40(9) .
    O1 Cu1 O3 . 8_665 112.57(10) .
    N1 Cu1 O3 . 8_665 93.54(10) .
    O2 Cu1 O3 . 8_665 93.23(9) .
    O4 Cu1 O3 . 8_665 89.00(10) .
    C6 C1 C2 . . 118.4(3) ?
    C6 C1 C12 . . 124.7(3) ?
    C2 C1 C12 . . 116.8(3) ?
    C3 C2 C1 . . 121.9(3) ?
    C3 C2 H2 . . 119.0 ?
    C1 C2 H2 . . 119.0 ?
    C2 C3 C4 . . 119.5(3) ?
    C2 C3 H3 . . 120.3 ?
    C4 C3 H3 . . 120.3 ?
    C5 C4 C3 . . 119.5(4) ?
    C5 C4 H4 . . 120.3 ?
    C3 C4 H4 . . 120.3 ?
    C4 C5 C6 . . 121.6(3) ?
    C4 C5 H5 . . 119.2 ?
    C6 C5 H5 . . 119.2 ?
    C5 C6 C1 . . 118.9(3) ?
    C5 C6 N1 . . 119.9(3) ?
    C1 C6 N1 . . 121.0(3) ?
    N1 C7 C9 . . 121.9(3) ?
    N1 C7 C8 . . 123.0(3) ?
    C9 C7 C8 . . 115.0(3) ?
    C7 C8 H8A . . 109.5 ?
    C7 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C7 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C10 C9 C7 . . 126.8(3) ?
    C10 C9 H9 . . 116.6 ?
    C7 C9 H9 . . 116.6 ?
    O1 C10 C9 . . 124.8(3) ?
    O1 C10 C11 . . 115.0(3) ?
    C9 C10 C11 . . 120.2(3) ?
    C10 C11 H11A . . 109.5 ?
    C10 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C10 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    O3 C12 O2 . . 122.5(3) ?
    O3 C12 C1 . . 116.7(3) ?
    O2 C12 C1 . . 120.8(3) ?
    C7 N1 C6 . . 122.2(3) ?
    C7 N1 Cu1 . . 123.6(2) ?
    C6 N1 Cu1 . . 114.16(19) ?
    C10 O1 Cu1 . . 122.6(2) ?
    C12 O2 Cu1 . . 124.2(2) ?
    C12 O3 Cu1 . 8_655 132.2(2) ?
    Cu1 O4 H4A . . 120.7 ?
    Cu1 O4 H4B . . 122.2 ?
    H4A O4 H4B . . 117.0 ?
    H5A O5 H5B . . 112.1 ?
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
    C6 C1 C2 C3 . . . . 2.0(5) ?
    C12 C1 C2 C3 . . . . -175.6(3) ?
    C1 C2 C3 C4 . . . . 1.5(6) ?
    C2 C3 C4 C5 . . . . -3.0(6) ?
    C3 C4 C5 C6 . . . . 1.1(6) ?
    C4 C5 C6 C1 . . . . 2.4(5) ?
    C4 C5 C6 N1 . . . . 177.8(3) ?
    C2 C1 C6 C5 . . . . -3.8(5) ?
    C12 C1 C6 C5 . . . . 173.5(3) ?
    C2 C1 C6 N1 . . . . -179.2(3) ?
    C12 C1 C6 N1 . . . . -1.9(5) ?
    N1 C7 C9 C10 . . . . 5.7(5) ?
    C8 C7 C9 C10 . . . . -177.1(3) ?
    C7 C9 C10 O1 . . . . -5.2(6) ?
    C7 C9 C10 C11 . . . . 176.2(3) ?
    C6 C1 C12 O3 . . . . 160.9(3) ?
    C2 C1 C12 O3 . . . . -21.7(4) ?
    C6 C1 C12 O2 . . . . -19.8(5) ?
    C2 C1 C12 O2 . . . . 157.6(3) ?
    C9 C7 N1 C6 . . . . -166.8(3) ?
    C8 C7 N1 C6 . . . . 16.2(5) ?
    C9 C7 N1 Cu1 . . . . 14.9(4) ?
    C8 C7 N1 Cu1 . . . . -162.1(2) ?
    C5 C6 N1 C7 . . . . 48.9(4) ?
    C1 C6 N1 C7 . . . . -135.7(3) ?
    C5 C6 N1 Cu1 . . . . -132.7(3) ?
    C1 C6 N1 Cu1 . . . . 42.7(4) ?
    O1 Cu1 N1 C7 . . . . -26.1(3) ?
    O2 Cu1 N1 C7 . . . . 127.7(3) ?
    O3 Cu1 N1 C7 8_665 . . . -139.0(3) ?
    O1 Cu1 N1 C6 . . . . 155.5(2) ?
    O2 Cu1 N1 C6 . . . . -50.7(2) ?
    O3 Cu1 N1 C6 8_665 . . . 42.6(2) ?
    C9 C10 O1 Cu1 . . . . -15.8(5) ?
    C11 C10 O1 Cu1 . . . . 162.9(2) ?
    N1 Cu1 O1 C10 . . . . 26.3(3) ?
    O2 Cu1 O1 C10 . . . . -72.6(3) ?
    O4 Cu1 O1 C10 . . . . -151.9(3) ?
    O3 Cu1 O1 C10 8_665 . . . 121.5(3) ?
    O3 C12 O2 Cu1 . . . . 174.0(2) ?
    C1 C12 O2 Cu1 . . . . -5.2(4) ?
    O1 Cu1 O2 C12 . . . . 134.0(2) ?
    N1 Cu1 O2 C12 . . . . 34.6(2) ?
    O4 Cu1 O2 C12 . . . . -148.0(2) ?
    O3 Cu1 O2 C12 8_665 . . . -59.0(2) ?
    O2 C12 O3 Cu1 . . . 8_655 -10.7(5) ?
    C1 C12 O3 Cu1 . . . 8_655 168.5(2) ?
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
    _geom_hbond_publ_flag
    O5 H5B O4 5_566 0.87 2.45 3.264(3) 155.9 yes
    O5 H5B O1 5_566 0.87 2.51 3.227(3) 139.8 yes
    O5 H5A O1 . 0.93 1.91 2.815(3) 162.4 yes
    O4 H4B O5 . 0.79 2.49 3.208(4) 150.3 yes
    O4 H4A O5 8_655 0.81 1.86 2.663(3) 175.7 yes
