##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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     'manual editing of cif'
_journal_date_recd_electronic     2004-03-05
_journal_date_accepted     2004-03-25
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     m212
_journal_page_last     m214
_journal_paper_category     FM
_publ_contact_author_name     'Golam Mostafa'
_publ_contact_author_address
;
Department of Physics
Jadavpur University
Jadavpur
Kolkata 700 032
India
;
_publ_contact_author_email     mostafa@juphys.ernet.in
_publ_contact_author_fax     '+91-33-24138917'
_publ_contact_author_phone     '+91-33-24911594'
_publ_section_title
;
A heterometallic polymeric complex: [Cu₂(N₃)₂(medpt)₂{Ni(CN)₄}]ₙ
[medpt is bis(3-aminopropyl)methylamine]
;
_publ_section_title_footnote
;
Contribution No. IND44.
;
loop_
    _publ_author_name
    _publ_author_address
    'Ghoshal, Debajyoti'
;
Department of Chemistry
Indian Association for the Cultivation of Science
Jadavpur
Kolkata 700 032
India
;
    'Maji, Tapas Kumar'
;
Department of Chemistry
Indian Association for the Cultivation of Science
Jadavpur
Kolkata 700 032
India
;
    'Rosair, Georgina'
;
Department of Chemistry
Heriot Watt University
Edinburgh EH1 44AS
Scotland
;
    'Mostafa, Golam'
;
Department of Physics
Jadavpur University
Jadavpur
Kolkata 700 032
India
;
data_I
_audit_creation_method     'manual editing of CIF'
_chemical_name_systematic
;
catena-poly[[di-μ-azido-κ⁴N¹:N¹-bis[[bis(3-aminopropyl)methylamine-
κ³N]copper(II)]]-μ-cyano-[dicyanonickel(II)]-μ-cyano]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H38 Cu2 N16 Ni'
_chemical_formula_sum     'C18 H38 Cu2 N16 Ni'
_chemical_formula_iupac     '[Cu2 Ni (C N)4 (N3)2 (C7 H19 N3)2]'
_chemical_formula_weight     664.43
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     7.4094(9)
_cell_length_b     14.5472(16)
_cell_length_c     12.8512(19)
_cell_angle_alpha     90.00
_cell_angle_beta     97.757(11)
_cell_angle_gamma     90.00
_cell_volume     1372.5(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     38
_cell_measurement_theta_min     2.79
_cell_measurement_theta_max     20.00
_cell_measurement_temperature     160(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'green'
_exptl_crystal_size_max     0.38
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.608
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     688
_exptl_absorpt_coefficient_mu     2.255
_exptl_absorpt_correction_type     '\y scan'
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.595
_exptl_absorpt_correction_T_max     0.835
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     160(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
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3235
_diffrn_reflns_av_R_equivalents     0.0371
_diffrn_reflns_av_sigmaI/netI     0.0487
_diffrn_reflns_theta_min     2.13
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     1
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_interval_time     ?
_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     2404
_reflns_number_gt     1791
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0632
_refine_ls_R_factor_gt     0.0426
_refine_ls_wR_factor_gt     0.1041
_refine_ls_wR_factor_ref     0.1152
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_restrained_S_all     1.040
_refine_ls_number_reflns     2404
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0464P)²+3.3185P] 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     0.639
_refine_diff_density_min     -0.723
_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'
    'Ni' 'Ni' 0.3393 1.1124
                         '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     'XSCANS (Bruker, 1999)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'PLATON (Spek, 2003)'
loop_
    _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
    _atom_site_type_symbol
    Cu1 0.43217(6) 0.99616(3) 0.34460(4) 0.01568(17) Uani d . 1 . . Cu
    N1 0.3096(5) 1.0570(3) 0.4633(3) 0.0260(9) Uani d . 1 . . N
    N2 0.1533(5) 1.0811(3) 0.4520(3) 0.0205(8) Uani d . 1 . . N
    N3 0.0026(5) 1.1055(3) 0.4455(3) 0.0291(9) Uani d . 1 . . N
    N5 0.3363(5) 0.8764(3) 0.3917(3) 0.0216(8) Uani d . 1 . . N
    H5A 0.4213 0.8538 0.4418 0.026 Uiso calc R 1 . . H
    H5B 0.2380 0.8896 0.4231 0.026 Uiso calc R 1 . . H
    N6 0.5784(5) 1.1121(2) 0.3399(3) 0.0195(8) Uani d . 1 . . N
    H6A 0.5268 1.1559 0.3756 0.023 Uiso calc R 1 . . H
    H6B 0.6907 1.1017 0.3742 0.023 Uiso calc R 1 . . H
    N7 0.5887(5) 0.9311(2) 0.2383(3) 0.0176(8) Uani d . 1 . . N
    C1 0.2837(6) 0.8011(3) 0.3173(4) 0.0272(11) Uani d . 1 . . C
    H1A 0.1803 0.8211 0.2653 0.033 Uiso calc R 1 . . H
    H1B 0.2436 0.7475 0.3556 0.033 Uiso calc R 1 . . H
    C2 0.4425(7) 0.7738(3) 0.2610(4) 0.0310(11) Uani d . 1 . . C
    H2A 0.4092 0.7173 0.2199 0.037 Uiso calc R 1 . . H
    H2B 0.5479 0.7588 0.3142 0.037 Uiso calc R 1 . . H
    C3 0.5005(7) 0.8468(3) 0.1874(4) 0.0271(11) Uani d . 1 . . C
    H3A 0.5846 0.8189 0.1451 0.032 Uiso calc R 1 . . H
    H3B 0.3938 0.8657 0.1401 0.032 Uiso calc R 1 . . H
    C4 0.7695(6) 0.9054(3) 0.2953(4) 0.0249(10) Uani d . 1 . . C
    H4A 0.8420 0.8754 0.2467 0.037 Uiso calc R 1 . . H
    H4B 0.7530 0.8630 0.3525 0.037 Uiso calc R 1 . . H
    H4C 0.8327 0.9608 0.3243 0.037 Uiso calc R 1 . . H
    C5 0.6174(6) 0.9924(3) 0.1480(3) 0.0211(9) Uani d . 1 . . C
    H5C 0.4974 1.0044 0.1062 0.025 Uiso calc R 1 . . H
    H5D 0.6921 0.9586 0.1023 0.025 Uiso calc R 1 . . H
    C6 0.7088(6) 1.0845(3) 0.1766(4) 0.0252(11) Uani d . 1 . . C
    H6C 0.8273 1.0731 0.2203 0.030 Uiso calc R 1 . . H
    H6D 0.7339 1.1152 0.1113 0.030 Uiso calc R 1 . . H
    C7 0.5975(7) 1.1485(3) 0.2352(4) 0.0258(11) Uani d . 1 . . C
    H7A 0.6573 1.2094 0.2426 0.031 Uiso calc R 1 . . H
    H7B 0.4752 1.1566 0.1946 0.031 Uiso calc R 1 . . H
    Ni1 0.0000 1.0000 0.0000 0.0149(2) Uani d S 1 . . Ni
    C8 0.1286(6) 1.0183(3) 0.1337(3) 0.0163(9) Uani d . 1 . . C
    C9 0.0012(6) 0.8734(3) 0.0260(3) 0.0199(10) Uani d . 1 . . C
    N8 0.2088(5) 1.0268(3) 0.2157(3) 0.0229(9) Uani d . 1 . . N
    N9 0.0029(6) 0.7950(3) 0.0431(4) 0.0317(10) Uani d . 1 . . N
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 0.0149(3) 0.0135(3) 0.0195(3) -0.0014(2) 0.00556(19) -0.0023(2)
    N1 0.017(2) 0.031(2) 0.032(2) -0.0036(18) 0.0095(17) -0.0108(19)
    N2 0.024(2) 0.0160(18) 0.023(2) -0.0029(16) 0.0077(15) -0.0043(16)
    N3 0.023(2) 0.028(2) 0.037(2) 0.0065(17) 0.0046(17) 0.001(2)
    N5 0.0216(19) 0.0207(19) 0.023(2) -0.0041(16) 0.0069(15) 0.0043(17)
    N6 0.0191(19) 0.0145(18) 0.025(2) -0.0023(15) 0.0043(15) -0.0035(16)
    N7 0.0189(18) 0.0112(17) 0.0230(19) 0.0020(14) 0.0043(15) -0.0029(15)
    C1 0.024(2) 0.018(2) 0.038(3) -0.0068(19) -0.001(2) 0.001(2)
    C2 0.032(3) 0.016(2) 0.045(3) -0.004(2) 0.003(2) -0.006(2)
    C3 0.033(3) 0.021(2) 0.027(2) -0.002(2) 0.002(2) -0.010(2)
    C4 0.024(2) 0.022(2) 0.029(2) 0.0070(19) 0.0042(19) 0.000(2)
    C5 0.022(2) 0.023(2) 0.019(2) 0.0033(19) 0.0084(17) 0.001(2)
    C6 0.023(2) 0.023(2) 0.032(3) -0.0020(19) 0.014(2) 0.005(2)
    C7 0.029(3) 0.014(2) 0.036(3) 0.0020(19) 0.012(2) 0.005(2)
    Ni1 0.0156(4) 0.0120(4) 0.0175(4) 0.0005(3) 0.0035(3) -0.0001(3)
    C8 0.017(2) 0.012(2) 0.021(2) 0.0011(16) 0.0061(17) -0.0001(17)
    C9 0.020(2) 0.020(2) 0.021(2) -0.0027(18) 0.0065(19) -0.0001(18)
    N8 0.0184(19) 0.022(2) 0.029(2) 0.0021(15) 0.0046(17) -0.0023(17)
    N9 0.040(2) 0.020(2) 0.035(2) -0.0052(18) 0.0035(19) 0.0040(19)
_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 N5 . 2.006(4) yes
    Cu1 N6 . 2.009(4) yes
    Cu1 N1 . 2.075(4) yes
    Cu1 N7 . 2.130(3) yes
    Cu1 N8 . 2.222(4) yes
    Cu1 N1 3_676 3.013(4) yes
    N1 N2 . 1.200(5) ?
    N2 N3 . 1.164(5) ?
    N5 C1 . 1.470(6) ?
    N6 C7 . 1.470(6) ?
    N7 C4 . 1.485(6) ?
    N7 C3 . 1.498(6) ?
    N7 C5 . 1.500(5) ?
    C1 C2 . 1.516(7) ?
    C2 C3 . 1.522(7) ?
    C5 C6 . 1.524(6) ?
    C6 C7 . 1.511(6) ?
    N5 H5A . 0.90 ?
    N5 H5B . 0.90 ?
    N6 H6B . 0.90 ?
    N6 H6A . 0.90 ?
    C1 H1A . 0.99 ?
    C1 H1B . 0.99 ?
    C2 H2A . 0.99 ?
    C2 H2B . 0.99 ?
    C3 H3A . 0.97 ?
    C3 H3B . 0.97 ?
    C4 H4A . 0.98 ?
    C4 H4B . 0.98 ?
    C4 H4C . 0.98 ?
    C5 H5C . 0.99 ?
    C5 H5D . 0.99 ?
    C6 H6C . 0.99 ?
    C6 H6D . 0.99 ?
    C7 H7A . 0.99 ?
    C7 H7B . 0.99 ?
    Ni1 C8 3_575 1.868(4) ?
    Ni1 C8 . 1.868(4) yes
    Ni1 C9 3_575 1.871(5) ?
    Ni1 C9 . 1.871(5) yes
    C8 N8 . 1.145(6) ?
    C9 N9 . 1.162(6) ?
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
    N5 Cu1 N6 . . 162.23(16) yes
    N5 Cu1 N1 . . 86.62(15) yes
    N6 Cu1 N1 . . 87.43(15) yes
    N5 Cu1 N7 . . 93.06(14) yes
    N6 Cu1 N7 . . 90.63(14) yes
    N1 Cu1 N7 . . 172.35(15) yes
    N5 Cu1 N8 . . 98.08(15) yes
    N6 Cu1 N8 . . 99.19(15) yes
    N1 Cu1 N8 . . 96.12(15) yes
    N7 Cu1 N8 . . 91.50(14) yes
    N2 N1 Cu1 . . 123.2(3) yes
    N1 Cu1 N1 . 3_676 78.45(13) yes
    N1 Cu1 N5 3_676 . 75.01(14) yes
    N1 Cu1 N6 3_676 . 87.41(13) yes
    N1 Cu1 N7 3_676 . 94.07(13) yes
    N1 Cu1 N8 3_676 . 171.33(13) yes
    Cu1 N1 N2 . . 123.1(3) ?
    Cu1 N1 Cu1 . 3_676 101.55(14) yes
    Cu1 N1 N2 3_676 . 132.1(3) ?
    N3 N2 N1 . . 177.1(5) yes
    C1 N5 Cu1 . . 121.6(3) yes
    C7 N6 Cu1 . . 116.6(3) yes
    C4 N7 C3 . . 108.7(3) ?
    C4 N7 C5 . . 108.6(3) ?
    C3 N7 C5 . . 104.4(3) ?
    C4 N7 Cu1 . . 109.2(3) yes
    C3 N7 Cu1 . . 113.6(3) yes
    C5 N7 Cu1 . . 112.3(3) yes
    N5 C1 C2 . . 110.6(4) ?
    C1 C2 C3 . . 114.5(4) ?
    N7 C3 C2 . . 116.4(4) ?
    N7 C5 C6 . . 116.1(4) ?
    C7 C6 C5 . . 114.0(4) ?
    N6 C7 C6 . . 111.2(4) ?
    C1 N5 H5A . . 106.94 ?
    Cu1 N5 H5A . . 106.92 ?
    Cu1 N5 H5B . . 106.92 ?
    C1 N5 H5B . . 106.91 ?
    H5A N5 H5B . . 106.73 ?
    C7 N6 H6A . . 108.15 ?
    Cu1 N6 H6A . . 108.12 ?
    Cu1 N6 H6B . . 108.10 ?
    C7 N6 H6B . . 108.17 ?
    H6A N6 H6B . . 107.31 ?
    N5 C1 H1A . . 109.44 ?
    N5 C1 H1B . . 109.55 ?
    C2 C1 H1A . . 109.56 ?
    C2 C1 H1B . . 109.63 ?
    H1A C1 H1B . . 108.09 ?
    C1 C2 H2A . . 108.58 ?
    C1 C2 H2B . . 108.60 ?
    C3 C2 H2A . . 108.58 ?
    C3 C2 H2B . . 108.68 ?
    H2A C2 H2B . . 107.57 ?
    N7 C3 H3A . . 108.18 ?
    N7 C3 H3B . . 108.20 ?
    C2 C3 H3A . . 108.25 ?
    C2 C3 H3B . . 108.22 ?
    H3A C3 H3B . . 107.37 ?
    N7 C4 H4A . . 109.47 ?
    N7 C4 H4B . . 109.45 ?
    N7 C4 H4C . . 109.48 ?
    H4A C4 H4B . . 109.42 ?
    H4A C4 H4C . . 109.50 ?
    H4B C4 H4C . . 109.51 ?
    N7 C5 H5C . . 108.27 ?
    N7 C5 H5D . . 108.20 ?
    C6 C5 H5C . . 108.25 ?
    C6 C5 H5D . . 108.29 ?
    H5C C5 H5D . . 107.37 ?
    C5 C6 H6C . . 108.71 ?
    C5 C6 H6D . . 108.69 ?
    C7 C6 H6C . . 108.81 ?
    C7 C6 H6D . . 108.79 ?
    H6C C6 H6D . . 107.61 ?
    N6 C7 H7A . . 109.37 ?
    N6 C7 H7B . . 109.32 ?
    C6 C7 H7A . . 109.41 ?
    C6 C7 H7B . . 109.46 ?
    H7A C7 H7B . . 108.08 ?
    C8 Ni1 C8 3_575 . 180.0000(10)
                                 ?
    C8 Ni1 C9 3_575 3_575 89.23(18) yes
    C8 Ni1 C9 . 3_575 90.77(18) yes
    C8 Ni1 C9 3_575 . 90.77(18) yes
    C8 Ni1 C9 . . 89.23(18) yes
    C9 Ni1 C9 3_575 . 180.0000(10)
                                 ?
    N8 C8 Ni1 . . 177.9(4) yes
    N9 C9 Ni1 . . 179.3(4) yes
    C8 N8 Cu1 . . 155.0(3) yes
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
    N5 Cu1 N1 N2 . . . . -86.3(4) ?
    N6 Cu1 N1 N2 . . . . 110.4(4) ?
    N8 Cu1 N1 N2 . . . . 11.4(4) ?
    N6 Cu1 N5 C1 . . . . -141.2(4) ?
    N1 Cu1 N5 C1 . . . . 148.1(3) ?
    N7 Cu1 N5 C1 . . . . -39.5(3) ?
    N8 Cu1 N5 C1 . . . . 52.4(3) ?
    N5 Cu1 N6 C7 . . . . 153.3(4) ?
    N1 Cu1 N6 C7 . . . . -136.2(3) ?
    N7 Cu1 N6 C7 . . . . 51.2(3) ?
    N8 Cu1 N6 C7 . . . . -40.4(3) ?
    N5 Cu1 N7 C4 . . . . -86.8(3) ?
    N6 Cu1 N7 C4 . . . . 75.8(3) ?
    N8 Cu1 N7 C4 . . . . 175.0(3) ?
    N5 Cu1 N7 C3 . . . . 34.7(3) ?
    N6 Cu1 N7 C3 . . . . -162.7(3) ?
    N8 Cu1 N7 C3 . . . . -63.5(3) ?
    N5 Cu1 N7 C5 . . . . 152.8(3) ?
    N6 Cu1 N7 C5 . . . . -44.6(3) ?
    N8 Cu1 N7 C5 . . . . 54.6(3) ?
    Cu1 N5 C1 C2 . . . . 57.5(5) ?
    N5 C1 C2 C3 . . . . -66.9(5) ?
    C4 N7 C3 C2 . . . . 68.4(5) ?
    C5 N7 C3 C2 . . . . -175.9(4) ?
    Cu1 N7 C3 C2 . . . . -53.4(5) ?
    C1 C2 C3 N7 . . . . 69.4(6) ?
    C4 N7 C5 C6 . . . . -63.5(5) ?
    C3 N7 C5 C6 . . . . -179.3(4) ?
    Cu1 N7 C5 C6 . . . . 57.3(4) ?
    N7 C5 C6 C7 . . . . -65.3(5) ?
    Cu1 N6 C7 C6 . . . . -66.6(4) ?
    C5 C6 C7 N6 . . . . 66.7(5) ?
    N5 Cu1 N8 C8 . . . . -75.6(9) ?
    N6 Cu1 N8 C8 . . . . 108.6(8) ?
    N1 Cu1 N8 C8 . . . . -163.0(8) ?
    N7 Cu1 N8 C8 . . . . 17.7(9) ?
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
    N5 H5A N9 4_676 0.90 2.56 3.298(6) 140 yes
    N5 H5B N3 3_576 0.90 2.62 3.489(5) 163 yes
    N6 H6A N9 2_555 0.90 2.30 3.154(6) 158 yes
    N6 H6B N3 1_655 0.90 2.37 3.252(5) 167 yes
