##############################################################################
###                                                                        ###
###        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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-06-26
_journal_date_accepted     2006-08-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      9
_journal_page_first     m2241
_journal_page_last     m2243
_journal_paper_category     EM
_journal_coeditor_code     BI2028
_publ_contact_author_name     'Wang, Jing-Ping'
_publ_contact_author_address
;
Institute of Molecular and Crystal Engineering
School of Chemistry and Chemical Enginering
Henan University
Kaifeng
Henan 475001
People's Republic of China
;
_publ_contact_author_email     jpwang@henu.edu.cn
_publ_contact_author_fax     '086 378 2850691'
_publ_contact_author_phone     '086 378 2192443'
_publ_section_title
;
Hydronium μ-chloro-bis[bis(1,10-phenanthroline)copper(I)] hexatungstate
monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Ma, Peng-Tao'
;
Institute of Molecular and Crystal Engineering
School of Chemistry and Chemical Enginering
Henan University
Kaifeng
Henan 475001
People's Republic of China
;
    'Hu, Fu-Xin'
;
School of Chemistry and Chemical Enginering
Xinyang Normal University
Xinyang
Henan 464000
People's Republic of China
;
    'Li, Ming-Xue'
;
Institute of Molecular and Crystal Engineering
School of Chemistry and Chemical Enginering
Henan University
Kaifeng
Henan 475001
People's Republic of China
;
    'Wang, Jing-Ping'
;
Institute of Molecular and Crystal Engineering
School of Chemistry and Chemical Enginering
Henan University
Kaifeng
Henan 475001
People's Republic of China
;
data_I
_chemical_name_systematic
;
hydronium μ-chloro-bis[bis(1,10-phenanthroline)copper(I)] hexatungstate
monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'H3 O +, C48 H32 Cl Cu2 N8 +, W6 O19 2-, H2 O'
_chemical_formula_sum     'C48 H37 Cl Cu2 N8 O21 W6'
_chemical_formula_iupac     '(H3 O) [Cu2 Cl (C12 H8 N2)4] [W6 O19], H2 O'
_chemical_formula_weight     2327.48
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/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     26.135(2)
_cell_length_b     16.2883(14)
_cell_length_c     14.1273(13)
_cell_angle_alpha     90.00
_cell_angle_beta     118.1380(10)
_cell_angle_gamma     90.00
_cell_volume     5303.2(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     250
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     25
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.11
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.09
_exptl_crystal_density_diffrn     2.914
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     4268
_exptl_absorpt_coefficient_mu     13.882
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.242
_exptl_absorpt_correction_T_max     0.287
_exptl_special_details
;
 Spectroscopic analysis, IR (KBr disk, cm₋₁):
 1627, 1606, 1586, 1427, 1107, 960, 848, 799, 773, 720.
;
_diffrn_ambient_temperature     293(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     'Rigaku R-AXIS IV'
_diffrn_measurement_method     φ
_diffrn_reflns_number     13441
_diffrn_reflns_av_R_equivalents     0.0280
_diffrn_reflns_av_sigmaI/netI     0.0323
_diffrn_reflns_theta_min     2.50
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -30
_diffrn_reflns_limit_h_max     30
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_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     4659
_reflns_number_gt     3729
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0529
_refine_ls_R_factor_gt     0.0407
_refine_ls_wR_factor_gt     0.1158
_refine_ls_wR_factor_ref     0.1232
_refine_ls_goodness_of_fit_ref     1.070
_refine_ls_restrained_S_all     1.070
_refine_ls_number_reflns     4659
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0745P)²+13.1567P] 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     1.685
_refine_diff_density_min     -3.804
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
    'W' 'W' -0.8490 6.8722
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
RAXIS (Molecular Structure Corporation, 1992)
;
_computing_cell_refinement     'RAXIS'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1995)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     TEXSAN
_computing_publication_material     TEXSAN
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
    W W1 0.244940(16) 0.10754(3) 0.50394(3) 0.03729(15) Uani d . 1 . .
    W W2 0.152291(18) 0.25799(2) 0.45369(4) 0.04041(16) Uani d . 1 . .
    W W3 0.22545(3) 0.24489(3) 0.31865(4) 0.05405(18) Uani d . 1 . .
    Cu Cu1 0.03179(5) 0.24901(6) 0.62481(12) 0.0418(3) Uani d . 1 . .
    Cl Cl1 0.0000 0.1811(2) 0.7500 0.0398(8) Uani d S 1 . .
    O O1 0.2422(3) 0.0015(5) 0.5099(6) 0.055(2) Uani d . 1 . .
    O O2 0.0809(3) 0.2647(5) 0.4236(10) 0.074(3) Uani d . 1 . .
    O O3 0.2099(7) 0.2394(6) 0.1878(9) 0.095(4) Uani d . 1 . .
    O O4 0.1666(3) 0.1430(4) 0.4633(6) 0.0396(16) Uani d . 1 . .
    O O5 0.1528(3) 0.2550(4) 0.3171(6) 0.049(2) Uani d . 1 . .
    O O6 0.2266(3) 0.1306(4) 0.3577(5) 0.0473(18) Uani d . 1 . .
    O O7 0.2651(3) 0.1384(4) 0.6467(5) 0.0417(16) Uani d . 1 . .
    O O8 0.1910(4) 0.2606(4) 0.6075(7) 0.049(2) Uani d . 1 . .
    O O9 0.1754(3) 0.3706(4) 0.4611(6) 0.0425(17) Uani d . 1 . .
    O O10 0.2500 0.2500 0.5000 0.0229(19) Uani d S 1 . .
    N N1 -0.0354(3) 0.3247(5) 0.5785(6) 0.0388(19) Uani d . 1 . .
    N N2 0.0771(4) 0.3586(5) 0.6688(7) 0.043(2) Uani d . 1 . .
    N N3 0.0980(3) 0.1715(5) 0.6767(6) 0.0357(19) Uani d . 1 . .
    N N4 0.0014(3) 0.1756(4) 0.4910(6) 0.0283(16) Uani d . 1 . .
    C C1 -0.0907(4) 0.3057(8) 0.5404(9) 0.053(3) Uani d . 1 . .
    H H1A -0.1014 0.2508 0.5278 0.063 Uiso calc R 1 . .
    C C2 -0.1338(5) 0.3645(8) 0.5182(9) 0.059(3) Uani d . 1 . .
    H H2A -0.1723 0.3482 0.4896 0.071 Uiso calc R 1 . .
    C C3 -0.1205(5) 0.4417(9) 0.5370(9) 0.062(3) Uani d . 1 . .
    H H3A -0.1492 0.4802 0.5247 0.075 Uiso calc R 1 . .
    C C4 -0.0617(6) 0.4674(7) 0.5765(9) 0.058(3) Uani d . 1 . .
    C C5 -0.0202(4) 0.4042(6) 0.5991(7) 0.038(2) Uani d . 1 . .
    C C6 -0.0429(8) 0.5474(8) 0.5990(10) 0.077(4) Uani d . 1 . .
    H H6A -0.0700 0.5886 0.5859 0.093 Uiso calc R 1 . .
    C C7 0.0137(8) 0.5681(7) 0.6396(11) 0.077(5) Uani d . 1 . .
    H H7A 0.0248 0.6230 0.6506 0.093 Uiso calc R 1 . .
    C C8 0.0568(6) 0.5041(7) 0.6657(8) 0.052(3) Uani d . 1 . .
    C C9 0.0390(5) 0.4224(6) 0.6459(7) 0.042(2) Uani d . 1 . .
    C C10 0.1157(7) 0.5211(8) 0.7117(9) 0.067(4) Uani d . 1 . .
    H H10A 0.1289 0.5749 0.7280 0.081 Uiso calc R 1 . .
    C C11 0.1527(7) 0.4605(11) 0.7321(10) 0.082(5) Uani d . 1 . .
    H H11A 0.1921 0.4719 0.7615 0.099 Uiso calc R 1 . .
    C C12 0.1321(5) 0.3737(8) 0.7084(9) 0.053(3) Uani d . 1 . .
    H H12A 0.1583 0.3311 0.7219 0.064 Uiso calc R 1 . .
    C C13 0.1442(4) 0.1734(8) 0.7726(9) 0.054(3) Uani d . 1 . .
    H H13A 0.1486 0.2152 0.8206 0.065 Uiso calc R 1 . .
    C C14 0.1868(5) 0.1118(9) 0.8015(10) 0.068(4) Uani d . 1 . .
    H H14A 0.2192 0.1128 0.8690 0.081 Uiso calc R 1 . .
    C C15 0.1808(5) 0.0500(8) 0.7306(12) 0.071(4) Uani d . 1 . .
    H H15A 0.2090 0.0094 0.7505 0.085 Uiso calc R 1 . .
    C C16 0.1319(4) 0.0479(6) 0.6276(8) 0.039(2) Uani d . 1 . .
    C C17 0.0910(4) 0.1116(5) 0.6065(7) 0.0290(19) Uani d . 1 . .
    C C18 0.1199(5) -0.0140(6) 0.5501(11) 0.055(3) Uani d . 1 . .
    H H18A 0.1459 -0.0568 0.5635 0.066 Uiso calc R 1 . .
    C C19 0.0713(6) -0.0104(7) 0.4584(11) 0.058(3) Uani d . 1 . .
    H H19A 0.0647 -0.0510 0.4076 0.070 Uiso calc R 1 . .
    C C20 0.0290(4) 0.0505(6) 0.4325(8) 0.038(2) Uani d . 1 . .
    C C21 0.0393(4) 0.1127(5) 0.5059(7) 0.0284(19) Uani d . 1 . .
    C C22 -0.0250(5) 0.0534(8) 0.3368(9) 0.056(3) Uani d . 1 . .
    H H22A -0.0350 0.0111 0.2870 0.067 Uiso calc R 1 . .
    C C23 -0.0621(5) 0.1168(7) 0.3173(7) 0.045(3) Uani d . 1 . .
    H H23A -0.0966 0.1201 0.2534 0.054 Uiso calc R 1 . .
    C C24 -0.0468(4) 0.1773(6) 0.3966(8) 0.039(2) Uani d . 1 . .
    H H24A -0.0718 0.2215 0.3826 0.047 Uiso calc R 1 . .
    O O1W 0.2521(11) 0.177(2) 0.067(2) 0.136(13) Uani d P 0.55 . .
    O O1W' 0.2137(15) 0.1658(19) 0.018(2) 0.114(11) Uani d P 0.45 . .
_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
    W1 O1 . 1.733(8) ?
    W1 O7 . 1.896(7) ?
    W1 O6 . 1.925(7) ?
    W1 O9 7_556 1.933(6) ?
    W1 O4 . 1.937(6) ?
    W1 O10 . 2.3263(5) ?
    W2 O2 . 1.710(7) ?
    W2 O4 . 1.902(6) ?
    W2 O8 . 1.917(9) ?
    W2 O9 . 1.918(7) ?
    W2 O5 . 1.937(8) ?
    W2 O10 . 2.3217(4) ?
    W3 O3 . 1.697(10) ?
    W3 O5 . 1.895(9) ?
    W3 O8 7_556 1.929(9) ?
    W3 O6 . 1.937(7) ?
    W3 O7 7_556 1.949(7) ?
    W3 O10 . 2.3307(5) ?
    Cu1 N1 . 1.986(7) y
    Cu1 N2 . 2.069(8) y
    Cu1 N3 . 1.983(7) y
    Cu1 N4 . 2.054(7) y
    Cu1 Cl1 . 2.535(2) y
    Cl1 Cu1 2_556 2.535(2) ?
    O7 W3 7_556 1.949(7) ?
    O8 W3 7_556 1.929(9) ?
    O9 W1 7_556 1.933(6) ?
    O10 W2 7_556 2.3217(4) ?
    O10 W1 7_556 2.3263(5) ?
    O10 W3 7_556 2.3307(5) ?
    N1 C1 . 1.319(12) ?
    N1 C5 . 1.346(12) ?
    N2 C12 . 1.297(13) ?
    N2 C9 . 1.368(12) ?
    N3 C13 . 1.323(12) ?
    N3 C17 . 1.341(11) ?
    N4 C24 . 1.333(11) ?
    N4 C21 . 1.370(10) ?
    C1 C2 . 1.397(14) ?
    C1 H1A . 0.930 ?
    C2 C3 . 1.298(17) ?
    C2 H2A . 0.930 ?
    C3 C4 . 1.427(17) ?
    C3 H3A . 0.930 ?
    C4 C6 . 1.376(19) ?
    C4 C5 . 1.419(14) ?
    C5 C9 . 1.398(14) ?
    C6 C7 . 1.35(2) ?
    C6 H6A . 0.930 ?
    C7 C8 . 1.449(18) ?
    C7 H7A . 0.930 ?
    C8 C10 . 1.387(17) ?
    C8 C9 . 1.394(14) ?
    C10 C11 . 1.31(2) ?
    C10 H10A . 0.930 ?
    C11 C12 . 1.494(18) ?
    C11 H11A . 0.930 ?
    C12 H12A . 0.930 ?
    C13 C14 . 1.409(16) ?
    C13 H13A . 0.930 ?
    C14 C15 . 1.376(19) ?
    C14 H14A . 0.930 ?
    C15 C16 . 1.414(16) ?
    C15 H15A . 0.930 ?
    C16 C18 . 1.411(15) ?
    C16 C17 . 1.415(12) ?
    C17 C21 . 1.427(12) ?
    C18 C19 . 1.320(16) ?
    C18 H18A . 0.930 ?
    C19 C20 . 1.399(15) ?
    C19 H19A . 0.930 ?
    C20 C21 . 1.382(12) ?
    C20 C22 . 1.423(15) ?
    C22 C23 . 1.352(16) ?
    C22 H22A . 0.930 ?
    C23 C24 . 1.401(14) ?
    C23 H23A . 0.930 ?
    C24 H24A . 0.930 ?
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 W1 O7 . . 102.1(3) ?
    O1 W1 O6 . . 104.6(3) ?
    O7 W1 O6 . . 153.3(3) ?
    O1 W1 O9 . 7_556 103.6(3) ?
    O7 W1 O9 . 7_556 87.4(3) ?
    O6 W1 O9 . 7_556 86.0(3) ?
    O1 W1 O4 . . 104.5(3) ?
    O7 W1 O4 . . 87.7(3) ?
    O6 W1 O4 . . 86.0(3) ?
    O9 W1 O4 7_556 . 151.9(3) ?
    O1 W1 O10 . . 178.7(2) ?
    O7 W1 O10 . . 76.7(2) ?
    O6 W1 O10 . . 76.6(2) ?
    O9 W1 O10 7_556 . 75.9(2) ?
    O4 W1 O10 . . 76.08(19) ?
    O2 W2 O4 . . 103.6(3) ?
    O2 W2 O8 . . 102.1(5) ?
    O4 W2 O8 . . 87.7(3) ?
    O2 W2 O9 . . 103.4(3) ?
    O4 W2 O9 . . 153.1(3) ?
    O8 W2 O9 . . 86.1(3) ?
    O2 W2 O5 . . 105.9(5) ?
    O4 W2 O5 . . 87.3(3) ?
    O8 W2 O5 . . 151.9(3) ?
    O9 W2 O5 . . 85.9(3) ?
    O2 W2 O10 . . 178.2(4) ?
    O4 W2 O10 . . 76.82(18) ?
    O8 W2 O10 . . 76.1(2) ?
    O9 W2 O10 . . 76.23(18) ?
    O5 W2 O10 . . 75.9(2) ?
    O3 W3 O5 . . 105.5(6) ?
    O3 W3 O8 . 7_556 102.5(6) ?
    O5 W3 O8 . 7_556 152.0(3) ?
    O3 W3 O6 . . 102.9(4) ?
    O5 W3 O6 . . 88.2(3) ?
    O8 W3 O6 7_556 . 86.5(3) ?
    O3 W3 O7 . 7_556 105.2(4) ?
    O5 W3 O7 . 7_556 85.7(3) ?
    O8 W3 O7 7_556 7_556 86.1(3) ?
    O6 W3 O7 . 7_556 151.9(3) ?
    O3 W3 O10 . . 177.9(5) ?
    O5 W3 O10 . . 76.4(2) ?
    O8 W3 O10 7_556 . 75.7(2) ?
    O6 W3 O10 . . 76.23(19) ?
    O7 W3 O10 7_556 . 75.67(19) ?
    N3 Cu1 N1 . . 177.2(3) y
    N3 Cu1 N4 . . 82.0(3) y
    N1 Cu1 N4 . . 99.2(3) y
    N3 Cu1 N2 . . 99.3(3) y
    N1 Cu1 N2 . . 81.7(3) y
    N4 Cu1 N2 . . 134.2(3) y
    N3 Cu1 Cl1 . . 88.9(2) y
    N1 Cu1 Cl1 . . 88.3(2) y
    N4 Cu1 Cl1 . . 106.0(2) y
    N2 Cu1 Cl1 . . 119.8(2) y
    Cu1 Cl1 Cu1 . 2_556 128.24(14) y
    W2 O4 W1 . . 117.4(3) ?
    W3 O5 W2 . . 117.9(4) ?
    W1 O6 W3 . . 117.1(3) ?
    W1 O7 W3 . 7_556 117.7(3) ?
    W2 O8 W3 . 7_556 118.0(3) ?
    W2 O9 W1 . 7_556 117.6(3) ?
    W2 O10 W2 . 7_556 180.00(2) ?
    W2 O10 W1 . . 89.730(13) ?
    W2 O10 W1 7_556 . 90.270(13) ?
    W2 O10 W1 . 7_556 90.270(13) ?
    W2 O10 W1 7_556 7_556 89.730(13) ?
    W1 O10 W1 . 7_556 180.0 ?
    W2 O10 W3 . 7_556 90.218(19) ?
    W2 O10 W3 7_556 7_556 89.782(19) ?
    W1 O10 W3 . 7_556 89.921(14) ?
    W1 O10 W3 7_556 7_556 90.079(14) ?
    W2 O10 W3 . . 89.782(19) ?
    W2 O10 W3 7_556 . 90.218(19) ?
    W1 O10 W3 . . 90.079(14) ?
    W1 O10 W3 7_556 . 89.921(14) ?
    W3 O10 W3 7_556 . 180.0 ?
    C1 N1 C5 . . 117.9(9) ?
    C1 N1 Cu1 . . 128.1(8) ?
    C5 N1 Cu1 . . 113.7(6) ?
    C12 N2 C9 . . 119.6(10) ?
    C12 N2 Cu1 . . 130.8(8) ?
    C9 N2 Cu1 . . 109.6(6) ?
    C13 N3 C17 . . 121.0(9) ?
    C13 N3 Cu1 . . 125.4(7) ?
    C17 N3 Cu1 . . 113.5(6) ?
    C24 N4 C21 . . 116.2(8) ?
    C24 N4 Cu1 . . 132.9(6) ?
    C21 N4 Cu1 . . 110.8(5) ?
    N1 C1 C2 . . 122.9(11) ?
    N1 C1 H1A . . 118.5 ?
    C2 C1 H1A . . 118.5 ?
    C3 C2 C1 . . 120.6(11) ?
    C3 C2 H2A . . 119.7 ?
    C1 C2 H2A . . 119.7 ?
    C2 C3 C4 . . 119.9(11) ?
    C2 C3 H3A . . 120.1 ?
    C4 C3 H3A . . 120.1 ?
    C6 C4 C5 . . 118.9(13) ?
    C6 C4 C3 . . 124.7(13) ?
    C5 C4 C3 . . 116.3(11) ?
    N1 C5 C9 . . 117.0(8) ?
    N1 C5 C4 . . 122.3(10) ?
    C9 C5 C4 . . 120.7(10) ?
    C7 C6 C4 . . 122.3(13) ?
    C7 C6 H6A . . 118.8 ?
    C4 C6 H6A . . 118.8 ?
    C6 C7 C8 . . 119.4(12) ?
    C6 C7 H7A . . 120.3 ?
    C8 C7 H7A . . 120.3 ?
    C10 C8 C9 . . 118.4(12) ?
    C10 C8 C7 . . 122.2(12) ?
    C9 C8 C7 . . 119.4(12) ?
    N2 C9 C8 . . 122.8(10) ?
    N2 C9 C5 . . 118.0(9) ?
    C8 C9 C5 . . 119.2(10) ?
    C11 C10 C8 . . 119.5(12) ?
    C11 C10 H10A . . 120.2 ?
    C8 C10 H10A . . 120.2 ?
    C10 C11 C12 . . 120.7(12) ?
    C10 C11 H11A . . 119.6 ?
    C12 C11 H11A . . 119.6 ?
    N2 C12 C11 . . 119.0(12) ?
    N2 C12 H12A . . 120.5 ?
    C11 C12 H12A . . 120.5 ?
    N3 C13 C14 . . 119.7(11) ?
    N3 C13 H13A . . 120.2 ?
    C14 C13 H13A . . 120.2 ?
    C15 C14 C13 . . 120.4(11) ?
    C15 C14 H14A . . 119.8 ?
    C13 C14 H14A . . 119.8 ?
    C14 C15 C16 . . 120.3(11) ?
    C14 C15 H15A . . 119.9 ?
    C16 C15 H15A . . 119.9 ?
    C18 C16 C15 . . 125.3(10) ?
    C18 C16 C17 . . 119.4(9) ?
    C15 C16 C17 . . 115.2(10) ?
    N3 C17 C16 . . 123.4(8) ?
    N3 C17 C21 . . 117.5(8) ?
    C16 C17 C21 . . 119.1(8) ?
    C19 C18 C16 . . 119.3(10) ?
    C19 C18 H18A . . 120.4 ?
    C16 C18 H18A . . 120.4 ?
    C18 C19 C20 . . 124.3(11) ?
    C18 C19 H19A . . 117.9 ?
    C20 C19 H19A . . 117.9 ?
    C21 C20 C19 . . 118.3(10) ?
    C21 C20 C22 . . 116.3(9) ?
    C19 C20 C22 . . 125.4(10) ?
    N4 C21 C20 . . 124.2(8) ?
    N4 C21 C17 . . 116.1(8) ?
    C20 C21 C17 . . 119.6(8) ?
    C23 C22 C20 . . 120.9(10) ?
    C23 C22 H22A . . 119.6 ?
    C20 C22 H22A . . 119.6 ?
    C22 C23 C24 . . 117.9(10) ?
    C22 C23 H23A . . 121.1 ?
    C24 C23 H23A . . 121.1 ?
    N4 C24 C23 . . 124.3(9) ?
    N4 C24 H24A . . 117.9 ?
    C23 C24 H24A . . 117.9 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DA
    _geom_hbond_publ_flag
    O1W O1 6 3.00(3) yes
    O1W O3 . 2.64(3) yes
    O1W O1W 7 3.00(8) yes
    O1W O1W' 7 3.13(4) yes
    O1W' O1 6 2.84(3) yes
    O1W' O3 . 2.72(3) yes
    O1W' O1W' 7 3.51(7) yes
