##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
tetra-μ-cyanido-1:2κ²C:N;2:3κ²N:C;
3:4κ²C:N;4:1κ²N:C-tetracyanido-
1κ²C,3κ²C-bis(1,4,7-triisopropyl-1,4,7-
triazacyclononane)-2κ³N,N',N'';
4κ³N,N',N''-dicopper(II)dinickel(II) tetrahydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C38 H66 Cu2 N14 Ni2, 4(H2 O)'
_chemical_formula_sum     'C38 H74 Cu2 N14 Ni2 O4'
_chemical_formula_iupac     '[Cu2 Ni2 (C N)8 (C15 H33 N3)2], 4H2 O'
_chemical_formula_weight     1035.59
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
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'
_cell_length_a     8.5896(17)
_cell_length_b     18.092(4)
_cell_length_c     15.615(3)
_cell_angle_alpha     90.00
_cell_angle_beta     95.61(3)
_cell_angle_gamma     90.00
_cell_volume     2415.1(8)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3989
_cell_measurement_theta_min     2.0
_cell_measurement_theta_max     25.5
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.14
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.424
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1092
_exptl_absorpt_coefficient_mu     1.688
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(XSCANS; Bruker, 1999)'
_exptl_absorpt_correction_T_min     0.7980
_exptl_absorpt_correction_T_max     0.9055
_exptl_special_details     ?
_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     'Bruker P4'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     18582
_diffrn_reflns_av_R_equivalents     0.0391
_diffrn_reflns_av_sigmaI/netI     0.0437
_diffrn_reflns_theta_min     1.73
_diffrn_reflns_theta_max     27.88
_diffrn_reflns_theta_full     27.88
_diffrn_measured_fraction_theta_max     0.974
_diffrn_measured_fraction_theta_full     0.974
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     1.0
_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 >
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     5622
_reflns_number_gt     4475
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0474
_refine_ls_R_factor_gt     0.0339
_refine_ls_wR_factor_gt     0.0690
_refine_ls_wR_factor_ref     0.0739
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.034
_refine_ls_number_reflns     5622
_refine_ls_number_parameters     293
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0357P)²+0.0000P] 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     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.515
_refine_diff_density_min     -0.385
_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'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Bruker, 1999)'
_computing_cell_refinement     'XSCANS (Bruker, 1999)'
_computing_data_reduction     'XSCANS (Bruker, 1999)'
_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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.14378(3) 0.639359(12) 0.659167(15) 0.01450(7) Uani d . 1 1 . .
    Ni Ni1 0.20048(3) 0.370161(13) 0.612942(16) 0.01552(8) Uani d . 1 1 . .
    N N1 0.12720(19) 0.52998(9) 0.64625(11) 0.0183(4) Uani d . 1 1 . .
    N N2 0.4785(2) 0.39240(11) 0.74309(12) 0.0336(5) Uani d . 1 1 . .
    N N3 0.2998(2) 0.21257(10) 0.58992(14) 0.0358(5) Uani d . 1 1 . .
    N N4 -0.0304(2) 0.35220(9) 0.45692(11) 0.0188(4) Uani d . 1 1 . .
    N N5 0.18877(19) 0.63639(9) 0.79170(10) 0.0164(4) Uani d . 1 1 . .
    N N6 0.40058(19) 0.63663(9) 0.65419(11) 0.0200(4) Uani d . 1 1 . .
    N N7 0.16954(19) 0.75278(9) 0.67369(10) 0.0173(4) Uani d . 1 1 . .
    C C1 0.1467(2) 0.46860(11) 0.63196(13) 0.0173(4) Uani d . 1 1 . .
    C C2 0.3701(3) 0.38215(11) 0.69594(13) 0.0220(5) Uani d . 1 1 . .
    C C3 0.2615(2) 0.27259(12) 0.59875(14) 0.0225(5) Uani d . 1 1 . .
    C C4 0.0494(2) 0.35903(10) 0.51975(13) 0.0174(4) Uani d . 1 1 . .
    C C5 0.3626(2) 0.62659(12) 0.81156(14) 0.0226(5) Uani d . 1 1 . .
    H H5A 0.3815 0.5925 0.8594 0.027 Uiso calc R 1 1 . .
    H H5B 0.4083 0.6738 0.8296 0.027 Uiso calc R 1 1 . .
    C C6 0.4447(2) 0.59780(12) 0.73657(13) 0.0239(5) Uani d . 1 1 . .
    H H6A 0.5568 0.6024 0.7507 0.029 Uiso calc R 1 1 . .
    H H6B 0.4209 0.5457 0.7289 0.029 Uiso calc R 1 1 . .
    C C7 0.4476(2) 0.71567(12) 0.65622(15) 0.0252(5) Uani d . 1 1 . .
    H H7A 0.5301 0.7228 0.6188 0.030 Uiso calc R 1 1 . .
    H H7B 0.4891 0.7287 0.7143 0.030 Uiso calc R 1 1 . .
    C C8 0.3109(3) 0.76665(11) 0.62750(14) 0.0234(5) Uani d . 1 1 . .
    H H8A 0.3438 0.8175 0.6370 0.028 Uiso calc R 1 1 . .
    H H8B 0.2832 0.7602 0.5662 0.028 Uiso calc R 1 1 . .
    C C9 0.2005(3) 0.77059(11) 0.76740(13) 0.0206(5) Uani d . 1 1 . .
    H H9A 0.1495 0.8168 0.7793 0.025 Uiso calc R 1 1 . .
    H H9B 0.3121 0.7769 0.7820 0.025 Uiso calc R 1 1 . .
    C C10 0.1412(3) 0.71016(11) 0.82235(13) 0.0205(5) Uani d . 1 1 . .
    H H10A 0.1833 0.7171 0.8817 0.025 Uiso calc R 1 1 . .
    H H10B 0.0281 0.7127 0.8198 0.025 Uiso calc R 1 1 . .
    C C11 0.4573(2) 0.59355(13) 0.58066(14) 0.0256(5) Uani d . 1 1 . .
    H H11 0.4070 0.5449 0.5806 0.031 Uiso calc R 1 1 . .
    C C12 0.4061(3) 0.62923(13) 0.49380(15) 0.0331(6) Uani d . 1 1 . .
    H H12A 0.2950 0.6372 0.4888 0.050 Uiso calc R 1 1 . .
    H H12B 0.4322 0.5972 0.4484 0.050 Uiso calc R 1 1 . .
    H H12C 0.4587 0.6757 0.4897 0.050 Uiso calc R 1 1 . .
    C C13 0.6336(3) 0.58003(14) 0.59072(17) 0.0376(6) Uani d . 1 1 . .
    H H13A 0.6875 0.6265 0.5960 0.056 Uiso calc R 1 1 . .
    H H13B 0.6632 0.5541 0.5412 0.056 Uiso calc R 1 1 . .
    H H13C 0.6610 0.5509 0.6414 0.056 Uiso calc R 1 1 . .
    C C14 0.0316(2) 0.79650(11) 0.63208(14) 0.0219(5) Uani d . 1 1 . .
    H H14 0.0216 0.7844 0.5706 0.026 Uiso calc R 1 1 . .
    C C15 0.0510(3) 0.88029(11) 0.63950(15) 0.0279(5) Uani d . 1 1 . .
    H H15A 0.0495 0.8949 0.6985 0.042 Uiso calc R 1 1 . .
    H H15B -0.0331 0.9042 0.6051 0.042 Uiso calc R 1 1 . .
    H H15C 0.1489 0.8945 0.6195 0.042 Uiso calc R 1 1 . .
    C C16 -0.1201(3) 0.77345(12) 0.66699(14) 0.0273(5) Uani d . 1 1 . .
    H H16A -0.1295 0.7206 0.6650 0.041 Uiso calc R 1 1 . .
    H H16B -0.2070 0.7953 0.6326 0.041 Uiso calc R 1 1 . .
    H H16C -0.1199 0.7900 0.7254 0.041 Uiso calc R 1 1 . .
    C C17 0.1007(3) 0.57566(11) 0.83338(13) 0.0215(5) Uani d . 1 1 . .
    H H17 0.1460 0.5283 0.8183 0.026 Uiso calc R 1 1 . .
    C C18 -0.0718(3) 0.57506(12) 0.79870(14) 0.0253(5) Uani d . 1 1 . .
    H H18A -0.1217 0.6189 0.8173 0.038 Uiso calc R 1 1 . .
    H H18B -0.1217 0.5323 0.8201 0.038 Uiso calc R 1 1 . .
    H H18C -0.0804 0.5736 0.7370 0.038 Uiso calc R 1 1 . .
    C C19 0.1143(3) 0.58101(12) 0.93095(13) 0.0300(6) Uani d . 1 1 . .
    H H19A 0.2220 0.5877 0.9523 0.045 Uiso calc R 1 1 . .
    H H19B 0.0754 0.5364 0.9544 0.045 Uiso calc R 1 1 . .
    H H19C 0.0540 0.6223 0.9478 0.045 Uiso calc R 1 1 . .
    O O1 0.3097(2) 0.42588(10) 0.00040(11) 0.0420(5) Uani d D 1 1 . .
    O O2 0.5596(2) 0.45720(11) 0.90642(13) 0.0454(5) Uani d D 1 1 . .
    H H1A 0.308(3) 0.3849(7) 0.0270(14) 0.058(10) Uiso d D 1 1 . .
    H H1B 0.340(3) 0.4592(9) 0.0362(12) 0.048(9) Uiso d D 1 1 . .
    H H2A 0.542(3) 0.4407(18) 0.8550(9) 0.095(14) Uiso d D 1 1 . .
    H H2B 0.481(3) 0.4447(17) 0.9337(16) 0.075(12) Uiso d D 1 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 N4 3_566 1.9781(18) ?
    Cu1 N1 . 1.9929(17) ?
    Cu1 N5 . 2.0686(17) ?
    Cu1 N7 . 2.0740(17) ?
    Cu1 N6 . 2.2153(18) ?
    Ni1 C3 . 1.861(2) ?
    Ni1 C4 . 1.864(2) ?
    Ni1 C2 . 1.866(2) ?
    Ni1 C1 . 1.871(2) ?
    N1 C1 . 1.148(3) ?
    N2 C2 . 1.144(3) ?
    N3 C3 . 1.147(3) ?
    N4 C4 . 1.147(3) ?
    N4 Cu1 3_566 1.9781(18) ?
    N5 C10 . 1.488(2) ?
    N5 C5 . 1.506(2) ?
    N5 C17 . 1.517(3) ?
    N6 C6 . 1.482(3) ?
    N6 C7 . 1.485(3) ?
    N6 C11 . 1.507(3) ?
    N7 C8 . 1.493(3) ?
    N7 C9 . 1.496(2) ?
    N7 C14 . 1.517(3) ?
    C5 C6 . 1.517(3) ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C7 C8 . 1.526(3) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.509(3) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 C13 . 1.527(3) ?
    C11 C12 . 1.527(3) ?
    C11 H11 . 0.9800 ?
    C12 H12A . 0.9600 ?
    C12 H12B . 0.9600 ?
    C12 H12C . 0.9600 ?
    C13 H13A . 0.9600 ?
    C13 H13B . 0.9600 ?
    C13 H13C . 0.9600 ?
    C14 C16 . 1.520(3) ?
    C14 C15 . 1.528(3) ?
    C14 H14 . 0.9800 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 0.9600 ?
    C17 C19 . 1.520(3) ?
    C17 C18 . 1.527(3) ?
    C17 H17 . 0.9800 ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    O1 H1A . 0.851(9) ?
    O1 H1B . 0.846(9) ?
    O2 H2A . 0.856(10) ?
    O2 H2B . 0.861(10) ?
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
    N4 Cu1 N1 3_566 . 87.71(7) ?
    N4 Cu1 N5 3_566 . 161.08(7) ?
    N1 Cu1 N5 . . 94.59(6) ?
    N4 Cu1 N7 3_566 . 93.53(6) ?
    N1 Cu1 N7 . . 177.96(7) ?
    N5 Cu1 N7 . . 84.76(6) ?
    N4 Cu1 N6 3_566 . 111.86(8) ?
    N1 Cu1 N6 . . 92.05(7) ?
    N5 Cu1 N6 . . 86.86(7) ?
    N7 Cu1 N6 . . 85.98(6) ?
    C3 Ni1 C4 . . 89.27(9) ?
    C3 Ni1 C2 . . 89.03(9) ?
    C4 Ni1 C2 . . 172.72(9) ?
    C3 Ni1 C1 . . 177.13(9) ?
    C4 Ni1 C1 . . 93.60(8) ?
    C2 Ni1 C1 . . 88.13(9) ?
    C1 N1 Cu1 . . 165.89(17) ?
    C4 N4 Cu1 . 3_566 167.12(16) ?
    C10 N5 C5 . . 109.71(15) ?
    C10 N5 C17 . . 110.33(16) ?
    C5 N5 C17 . . 110.65(15) ?
    C10 N5 Cu1 . . 105.55(11) ?
    C5 N5 Cu1 . . 107.08(13) ?
    C17 N5 Cu1 . . 113.32(12) ?
    C6 N6 C7 . . 113.06(16) ?
    C6 N6 C11 . . 109.99(16) ?
    C7 N6 C11 . . 113.98(17) ?
    C6 N6 Cu1 . . 98.69(12) ?
    C7 N6 Cu1 . . 104.33(12) ?
    C11 N6 Cu1 . . 115.81(12) ?
    C8 N7 C9 . . 111.17(16) ?
    C8 N7 C14 . . 110.08(16) ?
    C9 N7 C14 . . 111.30(16) ?
    C8 N7 Cu1 . . 101.33(12) ?
    C9 N7 Cu1 . . 109.08(12) ?
    C14 N7 Cu1 . . 113.49(12) ?
    N1 C1 Ni1 . . 173.96(18) ?
    N2 C2 Ni1 . . 175.5(2) ?
    N3 C3 Ni1 . . 179.7(2) ?
    N4 C4 Ni1 . . 172.6(2) ?
    N5 C5 C6 . . 114.07(17) ?
    N5 C5 H5A . . 108.7 ?
    C6 C5 H5A . . 108.7 ?
    N5 C5 H5B . . 108.7 ?
    C6 C5 H5B . . 108.7 ?
    H5A C5 H5B . . 107.6 ?
    N6 C6 C5 . . 114.12(17) ?
    N6 C6 H6A . . 108.7 ?
    C5 C6 H6A . . 108.7 ?
    N6 C6 H6B . . 108.7 ?
    C5 C6 H6B . . 108.7 ?
    H6A C6 H6B . . 107.6 ?
    N6 C7 C8 . . 112.05(17) ?
    N6 C7 H7A . . 109.2 ?
    C8 C7 H7A . . 109.2 ?
    N6 C7 H7B . . 109.2 ?
    C8 C7 H7B . . 109.2 ?
    H7A C7 H7B . . 107.9 ?
    N7 C8 C7 . . 113.29(17) ?
    N7 C8 H8A . . 108.9 ?
    C7 C8 H8A . . 108.9 ?
    N7 C8 H8B . . 108.9 ?
    C7 C8 H8B . . 108.9 ?
    H8A C8 H8B . . 107.7 ?
    N7 C9 C10 . . 111.25(16) ?
    N7 C9 H9A . . 109.4 ?
    C10 C9 H9A . . 109.4 ?
    N7 C9 H9B . . 109.4 ?
    C10 C9 H9B . . 109.4 ?
    H9A C9 H9B . . 108.0 ?
    N5 C10 C9 . . 110.39(17) ?
    N5 C10 H10A . . 109.6 ?
    C9 C10 H10A . . 109.6 ?
    N5 C10 H10B . . 109.6 ?
    C9 C10 H10B . . 109.6 ?
    H10A C10 H10B . . 108.1 ?
    N6 C11 C13 . . 113.30(18) ?
    N6 C11 C12 . . 111.79(18) ?
    C13 C11 C12 . . 110.86(19) ?
    N6 C11 H11 . . 106.8 ?
    C13 C11 H11 . . 106.8 ?
    C12 C11 H11 . . 106.8 ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C11 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    C11 C13 H13A . . 109.5 ?
    C11 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C11 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    N7 C14 C16 . . 111.39(17) ?
    N7 C14 C15 . . 114.21(17) ?
    C16 C14 C15 . . 109.64(18) ?
    N7 C14 H14 . . 107.1 ?
    C16 C14 H14 . . 107.1 ?
    C15 C14 H14 . . 107.1 ?
    C14 C15 H15A . . 109.5 ?
    C14 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C14 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C14 C16 H16A . . 109.5 ?
    C14 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C14 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    N5 C17 C19 . . 113.04(17) ?
    N5 C17 C18 . . 111.13(16) ?
    C19 C17 C18 . . 109.45(18) ?
    N5 C17 H17 . . 107.7 ?
    C19 C17 H17 . . 107.7 ?
    C18 C17 H17 . . 107.7 ?
    C17 C18 H18A . . 109.5 ?
    C17 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C17 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C17 C19 H19A . . 109.5 ?
    C17 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C17 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    H1A O1 H1B . . 108.6(15) ?
    H2A O2 H2B . . 107.6(15) ?
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
    N4 Cu1 N1 C1 3_566 . . . 90.8(7) ?
    N5 Cu1 N1 C1 . . . . -108.0(7) ?
    N7 Cu1 N1 C1 . . . . -37(2) ?
    N6 Cu1 N1 C1 . . . . -21.0(7) ?
    N4 Cu1 N5 C10 3_566 . . . -60.4(2) ?
    N1 Cu1 N5 C10 . . . . -156.75(13) ?
    N7 Cu1 N5 C10 . . . . 25.19(12) ?
    N6 Cu1 N5 C10 . . . . 111.44(13) ?
    N4 Cu1 N5 C5 3_566 . . . -177.27(18) ?
    N1 Cu1 N5 C5 . . . . 86.39(12) ?
    N7 Cu1 N5 C5 . . . . -91.67(12) ?
    N6 Cu1 N5 C5 . . . . -5.42(12) ?
    N4 Cu1 N5 C17 3_566 . . . 60.4(3) ?
    N1 Cu1 N5 C17 . . . . -35.91(14) ?
    N7 Cu1 N5 C17 . . . . 146.03(14) ?
    N6 Cu1 N5 C17 . . . . -127.72(13) ?
    N4 Cu1 N6 C6 3_566 . . . -155.83(11) ?
    N1 Cu1 N6 C6 . . . . -67.47(12) ?
    N5 Cu1 N6 C6 . . . . 27.02(12) ?
    N7 Cu1 N6 C6 . . . . 111.98(12) ?
    N4 Cu1 N6 C7 3_566 . . . 87.55(13) ?
    N1 Cu1 N6 C7 . . . . 175.91(13) ?
    N5 Cu1 N6 C7 . . . . -89.60(13) ?
    N7 Cu1 N6 C7 . . . . -4.64(13) ?
    N4 Cu1 N6 C11 3_566 . . . -38.57(16) ?
    N1 Cu1 N6 C11 . . . . 49.79(15) ?
    N5 Cu1 N6 C11 . . . . 144.28(15) ?
    N7 Cu1 N6 C11 . . . . -130.76(15) ?
    N4 Cu1 N7 C8 3_566 . . . -83.12(13) ?
    N1 Cu1 N7 C8 . . . . 44.1(19) ?
    N5 Cu1 N7 C8 . . . . 115.77(13) ?
    N6 Cu1 N7 C8 . . . . 28.57(12) ?
    N4 Cu1 N7 C9 3_566 . . . 159.55(13) ?
    N1 Cu1 N7 C9 . . . . -73.2(19) ?
    N5 Cu1 N7 C9 . . . . -1.55(13) ?
    N6 Cu1 N7 C9 . . . . -88.76(14) ?
    N4 Cu1 N7 C14 3_566 . . . 34.84(14) ?
    N1 Cu1 N7 C14 . . . . 162.1(19) ?
    N5 Cu1 N7 C14 . . . . -126.26(14) ?
    N6 Cu1 N7 C14 . . . . 146.53(14) ?
    Cu1 N1 C1 Ni1 . . . . 41(2) ?
    C3 Ni1 C1 N1 . . . . 32(3) ?
    C4 Ni1 C1 N1 . . . . -149.3(18) ?
    C2 Ni1 C1 N1 . . . . 23.7(18) ?
    C3 Ni1 C2 N2 . . . . 110(3) ?
    C4 Ni1 C2 N2 . . . . 33(3) ?
    C1 Ni1 C2 N2 . . . . -71(3) ?
    C4 Ni1 C3 N3 . . . .  12E1(4)
                                 ?
    C2 Ni1 C3 N3 . . . .  -6E1(4)
                                 ?
    C1 Ni1 C3 N3 . . . .  -7E1(4)
                                 ?
    Cu1 N4 C4 Ni1 3_566 . . . -54.8(18) ?
    C3 Ni1 C4 N4 . . . . -72.1(13) ?
    C2 Ni1 C4 N4 . . . . 4.4(18) ?
    C1 Ni1 C4 N4 . . . . 108.0(13) ?
    C10 N5 C5 C6 . . . . -132.57(18) ?
    C17 N5 C5 C6 . . . . 105.5(2) ?
    Cu1 N5 C5 C6 . . . . -18.5(2) ?
    C7 N6 C6 C5 . . . . 64.5(2) ?
    C11 N6 C6 C5 . . . . -166.80(17) ?
    Cu1 N6 C6 C5 . . . . -45.18(18) ?
    N5 C5 C6 N6 . . . . 47.3(2) ?
    C6 N6 C7 C8 . . . . -127.45(19) ?
    C11 N6 C7 C8 . . . . 106.0(2) ?
    Cu1 N6 C7 C8 . . . . -21.3(2) ?
    C9 N7 C8 C7 . . . . 65.3(2) ?
    C14 N7 C8 C7 . . . . -170.92(17) ?
    Cu1 N7 C8 C7 . . . . -50.51(18) ?
    N6 C7 C8 N7 . . . . 51.3(2) ?
    C8 N7 C9 C10 . . . . -133.78(18) ?
    C14 N7 C9 C10 . . . . 103.11(19) ?
    Cu1 N7 C9 C10 . . . . -22.9(2) ?
    C5 N5 C10 C9 . . . . 70.3(2) ?
    C17 N5 C10 C9 . . . . -167.58(15) ?
    Cu1 N5 C10 C9 . . . . -44.80(18) ?
    N7 C9 C10 N5 . . . . 46.1(2) ?
    C6 N6 C11 C13 . . . . -57.2(2) ?
    C7 N6 C11 C13 . . . . 71.0(2) ?
    Cu1 N6 C11 C13 . . . . -167.98(15) ?
    C6 N6 C11 C12 . . . . 176.65(17) ?
    C7 N6 C11 C12 . . . . -55.2(2) ?
    Cu1 N6 C11 C12 . . . . 65.9(2) ?
    C8 N7 C14 C16 . . . . 169.88(17) ?
    C9 N7 C14 C16 . . . . -66.4(2) ?
    Cu1 N7 C14 C16 . . . . 57.11(19) ?
    C8 N7 C14 C15 . . . . -65.2(2) ?
    C9 N7 C14 C15 . . . . 58.5(2) ?
    Cu1 N7 C14 C15 . . . . -178.02(14) ?
    C10 N5 C17 C19 . . . . -53.0(2) ?
    C5 N5 C17 C19 . . . . 68.6(2) ?
    Cu1 N5 C17 C19 . . . . -171.15(14) ?
    C10 N5 C17 C18 . . . . 70.5(2) ?
    C5 N5 C17 C18 . . . . -167.91(16) ?
    Cu1 N5 C17 C18 . . . . -47.63(19) ?
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 H1A N3 4_565 0.851(16) 2.023(15) 2.874(3) 179(3)
    O1 H1B O2 3_666 0.846(18) 1.919(19) 2.745(3) 165(2)
    O2 H2A N2 . 0.856(17) 1.98(2) 2.831(3) 171(3)
    O2 H2B O1 1_556 0.86(3) 1.92(3) 2.775(3) 174(2)
data_global
_journal_date_recd_electronic     2012-04-09
_journal_date_accepted     2012-05-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      7
_journal_page_first     m880
_journal_page_last     m881
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812024282
_journal_coeditor_code     VM2171
_publ_contact_author_name     'Hong-Xia Cui'
_publ_contact_author_address
;
Department of Chemistry and Chemical Engineering,
Shengli College China University
;
_publ_contact_author_email     'chx1979124@126.com'
_publ_contact_author_fax     ' +86-0546-7396029'
_publ_contact_author_phone     ' +86-0546-7396029'
_publ_section_title
;\
Discrete water clusters in
tetra-μ-cyanido-tetracyanidobis(1,4,7-triisopropyl-1,4,7-triazacyclononane)\
dicopper(II)dinickel(II) tetrahydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Cui, Hong-Xia' .
;
Department of Chemistry and Chemical Engineering
Shengli College
China University of Petroleum
Dongying 257097
People's Republic of China
;
    'Wang, Yan-Chao' .
;
Department of Basic Science
Liao Ning Institute of Science and Technology,
Benxi 117004
People's Republic of China
;
