##############################################################################
###                                                                        ###
###        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/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2008-06-30
_journal_date_accepted     2008-07-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      8
_journal_page_first     m1086
_journal_page_last     m1086
_journal_paper_category     QM
_journal_coeditor_code     PV2085
_publ_contact_author_name     'Miao-Ling Huang'
_publ_contact_author_address
;
      Department of Chemistry and Science of life
      Quanzhou Normal University
      Fujian 362000
      China
;
_publ_contact_author_email     hml301@163.com
_publ_contact_author_fax     '86 595 22919972'
_publ_contact_author_phone     '86 595 22232182'
_publ_section_title
;
A dinuclear copper complex:
bis(μ-4-aminobenzoato)bis[aqua(1,10-phenanthroline)copper(II)] dichloride
bis(4-aminobenzoic acid) dihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Miao-Ling Huang' ?
;
      Department of Chemistry and Science of life
      Quanzhou Normal University
      Fujian 362000
      People's Republic of China
;
    'Qing-Fan Xie' ?
;
      Department of Chemistry and Science of life
      Quanzhou Normal University
      Fujian 362000
      People's Republic of China
;
    'Jing-Chun Xian' ?
;
      Department of Chemistry and Science of life
      Quanzhou Normal University
      Fujian 362000
      People's Republic of China
;
    'Yan-Min Chen' ?
;
      Department of Chemistry and Science of life
      Quanzhou Normal University
      Fujian 362000
      People's Republic of China
;
    'Zi-Qiao Zhou' ?
;
      Department of Chemistry and Science of life
      Quanzhou Normal University
      Fujian 362000
      People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
bis(μ-4-aminobenzoato)bis[aqua(1,10-phenanthroline)copper(II)] dichloride
bis(4-aminobenzoic acid) dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety
                         'C38 H32 Cu2 N6 O6 2+,, 2(Cl -) 2(C7 H6 N O2), 2(H2 O)'
_chemical_formula_sum     'C52 H48 Cl2 Cu2 N8 O12'
_chemical_formula_iupac
                  '[Cu2 (C7 H6 N O2)2 (C12 H8 N2)2 (H2 O)2], 2C7 H7 N O2, 2H2 O'
_chemical_formula_weight     1174.96
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     C2/c
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     25.748(2)
_cell_length_b     10.0988(8)
_cell_length_c     20.9156(17)
_cell_angle_alpha     90.00
_cell_angle_beta     110.3070(10)
_cell_angle_gamma     90.00
_cell_volume     5100.5(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5516
_cell_measurement_theta_min     2.29
_cell_measurement_theta_max     24.66
_cell_measurement_temperature     291(2)
_exptl_crystal_description     block
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.49
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.37
_exptl_crystal_density_diffrn     1.530
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2416
_exptl_absorpt_coefficient_mu     1.011
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.6377
_exptl_absorpt_correction_T_max     0.7079
_exptl_special_details
;
Yield 81%. IR(KBr): 3409(s),
3190(w), 3057(w), 2921(m), 2857(w), 1734(w), 1671(s),
1630(s), 1600(versus), 1550(s), 1516(s), 1494(w),
1418(m), 1389(versus), 1344(w), 1312(m), 1267(s),
1222(vw), 1178(s), 1146(m), 1108(m), 1046(w),
854(s), 844(s), 786(m), 719(s), 702(w),
643(m), 609(m), 511(m), 466(w), 430(w).
;
_diffrn_ambient_temperature     291(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 & ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     18514
_diffrn_reflns_av_R_equivalents     0.0297
_diffrn_reflns_av_sigmaI/netI     0.0269
_diffrn_reflns_theta_min     2.29
_diffrn_reflns_theta_max     25.50
_diffrn_reflns_theta_full     25.50
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -31
_diffrn_reflns_limit_h_max     31
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     25
_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     4744
_reflns_number_gt     3886
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0436
_refine_ls_R_factor_gt     0.0324
_refine_ls_wR_factor_gt     0.0840
_refine_ls_wR_factor_ref     0.0906
_refine_ls_goodness_of_fit_ref     1.021
_refine_ls_restrained_S_all     1.021
_refine_ls_number_reflns     4744
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0477P)²+4.1583P] 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     0.486
_refine_diff_density_min     -0.310
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SMART (Bruker, 2001)'
_computing_data_reduction     'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for windows (Farrugia, 1997)'
_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 Cu1 0.018177(11) -0.03851(3) 0.186473(14) 0.03323(10) Uani d . 1 . .
    Cl Cl1 0.18713(3) -0.11806(7) 0.16975(4) 0.0568(2) Uani d . 1 . .
    O O1 0.2421(2) 0.7015(7) 0.0622(3) 0.117(2) Uani d P 0.50 . .
    H H2W 0.2255 0.7481 0.0828 0.176 Uiso d PR 0.50 . .
    H H1W 0.2651 0.7497 0.0492 0.176 Uiso d PR 0.50 . .
    O O2 0.29142(16) 0.4893(4) 0.10037(19) 0.0606(10) Uani d P 0.50 . .
    H H4W 0.2905 0.5658 0.0865 0.091 Uiso d PR 0.50 . .
    H H3W 0.2722 0.4821 0.1246 0.091 Uiso d PR 0.50 . .
    O O4 0.06914(7) -0.15420(17) 0.25246(9) 0.0441(4) Uani d . 1 . .
    O O3 0.05793(6) -0.10211(15) 0.10938(8) 0.0389(4) Uani d . 1 . .
    H H5W 0.0910 -0.1233 0.1281 0.058 Uiso d R 1 . .
    H H6W 0.0554 -0.0384 0.0830 0.058 Uiso d R 1 . .
    O O5 0.04104(7) -0.16729(16) 0.34272(8) 0.0416(4) Uani d . 1 . .
    O O6 0.05048(8) 0.10828(17) 0.02418(10) 0.0561(5) Uani d . 1 . .
    O O7 0.00758(7) 0.29085(17) -0.02501(9) 0.0500(4) Uani d . 1 . .
    N N1 -0.03250(8) 0.10025(19) 0.12729(10) 0.0363(4) Uani d . 1 . .
    N N2 0.06502(8) 0.12213(19) 0.22432(10) 0.0367(4) Uani d . 1 . .
    N N3 0.26796(11) -0.4815(3) 0.45449(15) 0.0914(11) Uani d . 1 . .
    H H3A 0.2899 -0.5052 0.4336 0.110 Uiso calc R 1 . .
    H H3B 0.2751 -0.5037 0.4964 0.110 Uiso calc R 1 . .
    N N4 0.22137(10) 0.5522(2) 0.18975(12) 0.0609(7) Uani d . 1 . .
    H H4A 0.2511 0.5160 0.2169 0.073 Uiso calc R 1 . .
    H H4B 0.2188 0.6370 0.1867 0.073 Uiso calc R 1 . .
    C C1 0.07507(9) -0.1908(2) 0.31242(12) 0.0338(5) Uani d . 1 . .
    C C2 0.12577(9) -0.2661(2) 0.35019(11) 0.0323(5) Uani d . 1 . .
    C C3 0.13794(10) -0.2994(3) 0.41806(12) 0.0441(6) Uani d . 1 . .
    H H3D 0.1137 -0.2744 0.4400 0.053 Uiso calc R 1 . .
    C C4 0.18489(11) -0.3682(3) 0.45348(13) 0.0539(7) Uani d . 1 . .
    H H4 0.1925 -0.3883 0.4992 0.065 Uiso calc R 1 . .
    C C5 0.22162(11) -0.4085(3) 0.42110(14) 0.0515(7) Uani d . 1 . .
    C C6 0.21002(10) -0.3726(2) 0.35347(13) 0.0411(6) Uani d . 1 . .
    H H6 0.2343 -0.3967 0.3314 0.049 Uiso calc R 1 . .
    C C7 0.16336(10) -0.3024(2) 0.31893(12) 0.0363(5) Uani d . 1 . .
    H H7A 0.1566 -0.2785 0.2738 0.044 Uiso calc R 1 . .
    C C8 -0.08038(11) 0.0855(3) 0.07639(13) 0.0480(6) Uani d . 1 . .
    H H8 -0.0935 0.0003 0.0632 0.058 Uiso calc R 1 . .
    C C9 -0.11160(12) 0.1930(3) 0.04215(14) 0.0582(8) Uani d . 1 . .
    H H9 -0.1447 0.1792 0.0062 0.070 Uiso calc R 1 . .
    C C10 -0.09364(12) 0.3183(3) 0.06132(14) 0.0556(7) Uani d . 1 . .
    H H10 -0.1150 0.3903 0.0396 0.067 Uiso calc R 1 . .
    C C11 -0.04277(11) 0.3387(2) 0.11407(13) 0.0438(6) Uani d . 1 . .
    C C12 -0.01910(14) 0.4660(3) 0.13788(16) 0.0540(7) Uani d . 1 . .
    H H12 -0.0383 0.5422 0.1183 0.065 Uiso calc R 1 . .
    C C13 0.03050(14) 0.4771(3) 0.18812(16) 0.0553(8) Uani d . 1 . .
    H H13 0.0448 0.5608 0.2025 0.066 Uiso calc R 1 . .
    C C14 0.06162(11) 0.3625(2) 0.21979(13) 0.0438(6) Uani d . 1 . .
    C C15 0.11401(13) 0.3645(3) 0.27098(15) 0.0593(8) Uani d . 1 . .
    H H15 0.1308 0.4450 0.2876 0.071 Uiso calc R 1 . .
    C C16 0.14047(12) 0.2497(3) 0.29647(15) 0.0612(8) Uani d . 1 . .
    H H16 0.1754 0.2516 0.3300 0.073 Uiso calc R 1 . .
    C C17 0.11497(11) 0.1290(3) 0.27211(14) 0.0497(7) Uani d . 1 . .
    H H17 0.1335 0.0508 0.2898 0.060 Uiso calc R 1 . .
    C C18 0.03912(10) 0.2371(2) 0.19804(12) 0.0358(5) Uani d . 1 . .
    C C19 -0.01349(10) 0.2252(2) 0.14510(11) 0.0349(5) Uani d . 1 . .
    C C20 0.04919(10) 0.2283(2) 0.02199(12) 0.0386(6) Uani d . 1 . .
    C C21 0.09205(10) 0.3146(2) 0.06716(12) 0.0364(5) Uani d . 1 . .
    C C22 0.08804(10) 0.4523(2) 0.06392(12) 0.0393(5) Uani d . 1 . .
    H H22 0.0565 0.4916 0.0335 0.047 Uiso calc R 1 . .
    C C23 0.13002(11) 0.5308(2) 0.10500(13) 0.0440(6) Uani d . 1 . .
    H H23 0.1265 0.6224 0.1020 0.053 Uiso calc R 1 . .
    C C24 0.17799(10) 0.4743(3) 0.15117(12) 0.0422(6) Uani d . 1 . .
    C C25 0.18133(11) 0.3366(3) 0.15532(13) 0.0486(6) Uani d . 1 . .
    H H25 0.2125 0.2971 0.1865 0.058 Uiso calc R 1 . .
    C C26 0.13959(11) 0.2583(3) 0.11425(12) 0.0436(6) Uani d . 1 . .
    H H26 0.1429 0.1666 0.1177 0.052 Uiso calc R 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
    Cu1 O4 . 1.9326(16) ?
    Cu1 O5 2 1.9346(16) ?
    Cu1 N2 . 2.0125(19) ?
    Cu1 N1 . 2.0192(19) ?
    Cu1 O3 . 2.2815(16) ?
    O1 H2W . 0.8467 ?
    O1 H1W . 0.8810 ?
    O2 H4W . 0.8235 ?
    O2 H3W . 0.8250 ?
    O4 C1 . 1.265(3) ?
    O3 H5W . 0.8317 ?
    O3 H6W . 0.8354 ?
    O5 C1 . 1.269(3) ?
    O5 Cu1 2 1.9346(16) ?
    O6 C20 . 1.213(3) ?
    O7 C20 . 1.335(3) ?
    N1 C8 . 1.328(3) ?
    N1 C19 . 1.358(3) ?
    N2 C17 . 1.329(3) ?
    N2 C18 . 1.357(3) ?
    N3 C5 . 1.370(3) ?
    N3 H3A . 0.8600 ?
    N3 H3B . 0.8600 ?
    N4 C24 . 1.375(3) ?
    N4 H4A . 0.8600 ?
    N4 H4B . 0.8600 ?
    C1 C2 . 1.480(3) ?
    C2 C3 . 1.385(3) ?
    C2 C7 . 1.392(3) ?
    C3 C4 . 1.368(3) ?
    C3 H3D . 0.9300 ?
    C4 C5 . 1.401(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.389(4) ?
    C6 C7 . 1.366(3) ?
    C6 H6 . 0.9300 ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.393(4) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.358(4) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.404(4) ?
    C10 H10 . 0.9300 ?
    C11 C19 . 1.401(3) ?
    C11 C12 . 1.436(4) ?
    C12 C13 . 1.348(4) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.432(4) ?
    C13 H13 . 0.9300 ?
    C14 C18 . 1.401(3) ?
    C14 C15 . 1.401(4) ?
    C15 C16 . 1.356(4) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.395(4) ?
    C16 H16 . 0.9300 ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.426(3) ?
    C20 C21 . 1.465(3) ?
    C21 C22 . 1.394(3) ?
    C21 C26 . 1.398(3) ?
    C22 C23 . 1.375(3) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.399(3) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.394(4) ?
    C25 C26 . 1.370(4) ?
    C25 H25 . 0.9300 ?
    C26 H26 . 0.9300 ?
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
    O4 Cu1 O5 . 2 94.84(7) ?
    O4 Cu1 N2 . . 92.34(8) ?
    O5 Cu1 N2 2 . 164.82(8) ?
    O4 Cu1 N1 . . 172.52(8) ?
    O5 Cu1 N1 2 . 90.13(7) ?
    N2 Cu1 N1 . . 81.56(8) ?
    O4 Cu1 O3 . . 88.54(6) ?
    O5 Cu1 O3 2 . 94.90(6) ?
    N2 Cu1 O3 . . 98.65(7) ?
    N1 Cu1 O3 . . 96.61(7) ?
    H2W O1 H1W . . 111.3 ?
    H4W O2 H3W . . 110.4 ?
    C1 O4 Cu1 . . 134.68(15) ?
    Cu1 O3 H5W . . 112.1 ?
    Cu1 O3 H6W . . 107.4 ?
    H5W O3 H6W . . 110.0 ?
    C1 O5 Cu1 . 2 124.96(15) ?
    C8 N1 C19 . . 118.0(2) ?
    C8 N1 Cu1 . . 129.48(18) ?
    C19 N1 Cu1 . . 112.46(15) ?
    C17 N2 C18 . . 118.1(2) ?
    C17 N2 Cu1 . . 128.99(18) ?
    C18 N2 Cu1 . . 112.80(15) ?
    C5 N3 H3A . . 120.0 ?
    C5 N3 H3B . . 120.0 ?
    H3A N3 H3B . . 120.0 ?
    C24 N4 H4A . . 120.0 ?
    C24 N4 H4B . . 120.0 ?
    H4A N4 H4B . . 120.0 ?
    O4 C1 O5 . . 125.0(2) ?
    O4 C1 C2 . . 117.4(2) ?
    O5 C1 C2 . . 117.6(2) ?
    C3 C2 C7 . . 118.1(2) ?
    C3 C2 C1 . . 121.0(2) ?
    C7 C2 C1 . . 120.9(2) ?
    C4 C3 C2 . . 121.4(2) ?
    C4 C3 H3D . . 119.3 ?
    C2 C3 H3D . . 119.3 ?
    C3 C4 C5 . . 120.2(2) ?
    C3 C4 H4 . . 119.9 ?
    C5 C4 H4 . . 119.9 ?
    N3 C5 C6 . . 120.1(2) ?
    N3 C5 C4 . . 121.6(3) ?
    C6 C5 C4 . . 118.3(2) ?
    C7 C6 C5 . . 120.9(2) ?
    C7 C6 H6 . . 119.6 ?
    C5 C6 H6 . . 119.6 ?
    C6 C7 C2 . . 121.0(2) ?
    C6 C7 H7A . . 119.5 ?
    C2 C7 H7A . . 119.5 ?
    N1 C8 C9 . . 122.3(3) ?
    N1 C8 H8 . . 118.9 ?
    C9 C8 H8 . . 118.9 ?
    C10 C9 C8 . . 119.9(3) ?
    C10 C9 H9 . . 120.1 ?
    C8 C9 H9 . . 120.1 ?
    C9 C10 C11 . . 119.8(3) ?
    C9 C10 H10 . . 120.1 ?
    C11 C10 H10 . . 120.1 ?
    C19 C11 C10 . . 116.7(2) ?
    C19 C11 C12 . . 118.4(2) ?
    C10 C11 C12 . . 124.9(3) ?
    C13 C12 C11 . . 121.2(3) ?
    C13 C12 H12 . . 119.4 ?
    C11 C12 H12 . . 119.4 ?
    C12 C13 C14 . . 121.3(3) ?
    C12 C13 H13 . . 119.3 ?
    C14 C13 H13 . . 119.3 ?
    C18 C14 C15 . . 116.2(3) ?
    C18 C14 C13 . . 118.5(2) ?
    C15 C14 C13 . . 125.3(3) ?
    C16 C15 C14 . . 120.5(3) ?
    C16 C15 H15 . . 119.8 ?
    C14 C15 H15 . . 119.8 ?
    C15 C16 C17 . . 119.7(3) ?
    C15 C16 H16 . . 120.2 ?
    C17 C16 H16 . . 120.2 ?
    N2 C17 C16 . . 122.0(3) ?
    N2 C17 H17 . . 119.0 ?
    C16 C17 H17 . . 119.0 ?
    N2 C18 C14 . . 123.5(2) ?
    N2 C18 C19 . . 116.3(2) ?
    C14 C18 C19 . . 120.2(2) ?
    N1 C19 C11 . . 123.2(2) ?
    N1 C19 C18 . . 116.5(2) ?
    C11 C19 C18 . . 120.3(2) ?
    O6 C20 O7 . . 120.3(2) ?
    O6 C20 C21 . . 124.4(2) ?
    O7 C20 C21 . . 115.2(2) ?
    C22 C21 C26 . . 118.2(2) ?
    C22 C21 C20 . . 122.4(2) ?
    C26 C21 C20 . . 119.4(2) ?
    C23 C22 C21 . . 121.1(2) ?
    C23 C22 H22 . . 119.5 ?
    C21 C22 H22 . . 119.5 ?
    C22 C23 C24 . . 120.7(2) ?
    C22 C23 H23 . . 119.6 ?
    C24 C23 H23 . . 119.6 ?
    N4 C24 C25 . . 120.9(2) ?
    N4 C24 C23 . . 121.0(2) ?
    C25 C24 C23 . . 118.1(2) ?
    C26 C25 C24 . . 121.2(2) ?
    C26 C25 H25 . . 119.4 ?
    C24 C25 H25 . . 119.4 ?
    C25 C26 C21 . . 120.7(2) ?
    C25 C26 H26 . . 119.6 ?
    C21 C26 H26 . . 119.6 ?
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
    O5 Cu1 O4 C1 2 . . . -79.3(2) ?
    N2 Cu1 O4 C1 . . . . 87.3(2) ?
    O3 Cu1 O4 C1 . . . . -174.1(2) ?
    O5 Cu1 N1 C8 2 . . . -16.4(2) ?
    N2 Cu1 N1 C8 . . . . 176.4(2) ?
    O3 Cu1 N1 C8 . . . . 78.6(2) ?
    O5 Cu1 N1 C19 2 . . . 162.21(16) ?
    N2 Cu1 N1 C19 . . . . -5.03(15) ?
    O3 Cu1 N1 C19 . . . . -102.84(15) ?
    O4 Cu1 N2 C17 . . . . 6.6(2) ?
    O5 Cu1 N2 C17 2 . . . 124.8(3) ?
    N1 Cu1 N2 C17 . . . . -177.8(2) ?
    O3 Cu1 N2 C17 . . . . -82.3(2) ?
    O4 Cu1 N2 C18 . . . . -170.09(16) ?
    O5 Cu1 N2 C18 2 . . . -51.9(4) ?
    N1 Cu1 N2 C18 . . . . 5.57(15) ?
    O3 Cu1 N2 C18 . . . . 101.03(15) ?
    Cu1 O4 C1 O5 . . . . 9.1(4) ?
    Cu1 O4 C1 C2 . . . . -170.59(15) ?
    Cu1 O5 C1 O4 2 . . . -14.8(3) ?
    Cu1 O5 C1 C2 2 . . . 164.80(15) ?
    O4 C1 C2 C3 . . . . 174.1(2) ?
    O5 C1 C2 C3 . . . . -5.6(3) ?
    O4 C1 C2 C7 . . . . -4.2(3) ?
    O5 C1 C2 C7 . . . . 176.1(2) ?
    C7 C2 C3 C4 . . . . -1.3(4) ?
    C1 C2 C3 C4 . . . . -179.6(2) ?
    C2 C3 C4 C5 . . . . -1.0(4) ?
    C3 C4 C5 N3 . . . . -177.7(3) ?
    C3 C4 C5 C6 . . . . 2.3(4) ?
    N3 C5 C6 C7 . . . . 178.5(3) ?
    C4 C5 C6 C7 . . . . -1.5(4) ?
    C5 C6 C7 C2 . . . . -0.7(4) ?
    C3 C2 C7 C6 . . . . 2.1(4) ?
    C1 C2 C7 C6 . . . . -179.6(2) ?
    C19 N1 C8 C9 . . . . -1.2(4) ?
    Cu1 N1 C8 C9 . . . . 177.4(2) ?
    N1 C8 C9 C10 . . . . -1.0(4) ?
    C8 C9 C10 C11 . . . . 2.1(4) ?
    C9 C10 C11 C19 . . . . -1.1(4) ?
    C9 C10 C11 C12 . . . . 178.8(3) ?
    C19 C11 C12 C13 . . . . 1.0(4) ?
    C10 C11 C12 C13 . . . . -178.8(3) ?
    C11 C12 C13 C14 . . . . 0.0(4) ?
    C12 C13 C14 C18 . . . . -0.8(4) ?
    C12 C13 C14 C15 . . . . 178.2(3) ?
    C18 C14 C15 C16 . . . . 0.5(4) ?
    C13 C14 C15 C16 . . . . -178.5(3) ?
    C14 C15 C16 C17 . . . . -0.8(5) ?
    C18 N2 C17 C16 . . . . 1.4(4) ?
    Cu1 N2 C17 C16 . . . . -175.2(2) ?
    C15 C16 C17 N2 . . . . -0.2(5) ?
    C17 N2 C18 C14 . . . . -1.7(3) ?
    Cu1 N2 C18 C14 . . . . 175.41(18) ?
    C17 N2 C18 C19 . . . . 177.7(2) ?
    Cu1 N2 C18 C19 . . . . -5.2(2) ?
    C15 C14 C18 N2 . . . . 0.7(4) ?
    C13 C14 C18 N2 . . . . 179.8(2) ?
    C15 C14 C18 C19 . . . . -178.6(2) ?
    C13 C14 C18 C19 . . . . 0.5(3) ?
    C8 N1 C19 C11 . . . . 2.3(3) ?
    Cu1 N1 C19 C11 . . . . -176.46(18) ?
    C8 N1 C19 C18 . . . . -177.5(2) ?
    Cu1 N1 C19 C18 . . . . 3.7(2) ?
    C10 C11 C19 N1 . . . . -1.2(4) ?
    C12 C11 C19 N1 . . . . 178.9(2) ?
    C10 C11 C19 C18 . . . . 178.6(2) ?
    C12 C11 C19 C18 . . . . -1.3(3) ?
    N2 C18 C19 N1 . . . . 1.0(3) ?
    C14 C18 C19 N1 . . . . -179.6(2) ?
    N2 C18 C19 C11 . . . . -178.8(2) ?
    C14 C18 C19 C11 . . . . 0.6(3) ?
    O6 C20 C21 C22 . . . . -178.2(2) ?
    O7 C20 C21 C22 . . . . 3.6(3) ?
    O6 C20 C21 C26 . . . . 3.5(4) ?
    O7 C20 C21 C26 . . . . -174.7(2) ?
    C26 C21 C22 C23 . . . . 1.1(4) ?
    C20 C21 C22 C23 . . . . -177.2(2) ?
    C21 C22 C23 C24 . . . . 0.1(4) ?
    C22 C23 C24 N4 . . . . 176.5(2) ?
    C22 C23 C24 C25 . . . . -1.4(4) ?
    N4 C24 C25 C26 . . . . -176.2(2) ?
    C23 C24 C25 C26 . . . . 1.7(4) ?
    C24 C25 C26 C21 . . . . -0.5(4) ?
    C22 C21 C26 C25 . . . . -0.9(4) ?
    C20 C21 C26 C25 . . . . 177.5(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
    O1 H2W Cl1 1_565 0.85 2.71 3.549(7) 169.5
    O1 H1W O1 7_565 0.88 2.32 2.938(11) 126.8
    O2 H4W O1 . 0.82 1.80 2.477(8) 138.3
    O2 H3W N4 . 0.83 2.30 3.081(5) 157.1
    O3 H5W Cl1 . 0.83 2.32 3.1259(17) 162.6
    O3 H6W O6 . 0.84 1.90 2.737(2) 179.0
    N3 H3A Cl1 4_545 0.86 2.68 3.475(3) 153.5
    N3 H3B O2 6_556 0.86 2.07 2.898(5) 160.8
    N4 H4A Cl1 4 0.86 2.71 3.512(3) 155.0
    N4 H4B Cl1 1_565 0.86 2.59 3.433(3) 167.0
