# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_contact_author_name        'Pombeiro, Armando J. L.'

_publ_contact_author_address     
;
Centro de Quimica Estrutural, Complexo I,
Instituto Superior Tecnico, TU Lisbon,
Av. Rovisco Pais,
1049-001, Lisbon,
Portugal
;

_publ_contact_author_email       pombeiro@ist.utl.pt
_publ_contact_author_fax         '+351 218464455'
_publ_requested_category         ?

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address

D.S.Nesterov .
;
Centro de Quimica Estrutural, Complexo I,
Instituto Superior Tecnico, TU Lisbon,
Av. Rovisco Pais,
1049-001, Lisbon,
Portugal
;
C.Graiff .
;
Dipartimento di Chimica Generale e Inorganica,
Chimica Analitica, Chimica Fisica, Universita di Parma,
Viale G. P. Usberti 17/A,
I-43100, Parma,
Italy
;
A.Tiripicchio .
;
Dipartimento di Chimica Generale e Inorganica,
Chimica Analitica, Chimica Fisica, Universita di Parma,
Viale G. P. Usberti 17/A,
I-43100, Parma,
Italy
;
A.J.L.Pombeiro .
;
Centro de Quimica Estrutural, Complexo I,
Instituto Superior Tecnico, TU Lisbon,
Av. Rovisco Pais,
1049-001, Lisbon,
Portugal
;

#=======================================================================

data_H176
_database_code_depnum_ccdc_archive 'CCDC 786212'
#TrackingRef '3609_web_deposit_cif_file_0_DmytroNesterov_1293534026.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H60 Cl4 Co Cu2 N6 Ni2 O6'
_chemical_formula_weight         974.01

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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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                   10.9611(13)
_cell_length_b                   16.2605(18)
_cell_length_c                   21.915(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3906.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2012
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        'no decay'
_diffrn_reflns_number            43277
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.51
_reflns_number_total             4484
_reflns_number_gt                3539
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s2^(Fo2^)+(0.0542P)2^+0.9439P] where P=(Fo2^+2Fc2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4484
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7315(3) 0.07102(16) 0.34587(12) 0.0434(6) Uani 1 1 d . . .
H1A H 0.8175 0.0664 0.3360 0.052 Uiso 1 1 calc R . .
H1B H 0.6850 0.0611 0.3089 0.052 Uiso 1 1 calc R . .
C2 C 0.6982(3) 0.00849(16) 0.39332(12) 0.0417(6) Uani 1 1 d . A .
H2A H 0.7034 -0.0463 0.3761 0.050 Uiso 1 1 calc R . .
H2B H 0.7547 0.0119 0.4273 0.050 Uiso 1 1 calc R . .
C3 C 0.7087(3) 0.21392(19) 0.31807(15) 0.0656(9) Uani 1 1 d . . .
H3A H 0.6518 0.1973 0.2872 0.098 Uiso 1 1 calc R . .
H3B H 0.7895 0.2152 0.3012 0.098 Uiso 1 1 calc R . .
H3C H 0.6875 0.2677 0.3326 0.098 Uiso 1 1 calc R . .
C4 C 0.7936(3) 0.1799(2) 0.41632(16) 0.0629(9) Uani 1 1 d . . .
H4A H 0.7739 0.2341 0.4306 0.094 Uiso 1 1 calc R . .
H4B H 0.8742 0.1800 0.3991 0.094 Uiso 1 1 calc R . .
H4C H 0.7906 0.1419 0.4498 0.094 Uiso 1 1 calc R . .
C5 C 0.2017(3) 0.13455(18) 0.41816(15) 0.0534(8) Uani 1 1 d . . .
H5A H 0.2305 0.1703 0.3858 0.064 Uiso 1 1 calc R . .
H5B H 0.1241 0.1559 0.4323 0.064 Uiso 1 1 calc R . .
C6 C 0.2906(2) 0.13657(16) 0.46930(13) 0.0430(6) Uani 1 1 d . A .
H6A H 0.3087 0.1932 0.4799 0.052 Uiso 1 1 calc R . .
H6B H 0.2556 0.1100 0.5048 0.052 Uiso 1 1 calc R . .
C7 C 0.1113(3) -0.0007(2) 0.43407(18) 0.0666(9) Uani 1 1 d . . .
H7A H 0.1553 -0.0084 0.4715 0.100 Uiso 1 1 calc R . .
H7B H 0.0961 -0.0532 0.4155 0.100 Uiso 1 1 calc R . .
H7C H 0.0351 0.0261 0.4425 0.100 Uiso 1 1 calc R . .
C8 C 0.1162(3) 0.0621(3) 0.33573(15) 0.0706(10) Uani 1 1 d . . .
H8A H 0.1643 0.0953 0.3086 0.106 Uiso 1 1 calc R . .
H8B H 0.0403 0.0893 0.3440 0.106 Uiso 1 1 calc R . .
H8C H 0.1004 0.0098 0.3170 0.106 Uiso 1 1 calc R . .
C91 C 0.4401(5) -0.1575(2) 0.3765(2) 0.0541(10) Uani 0.75 1 d P A 1
H91A H 0.4304 -0.2138 0.3628 0.065 Uiso 0.75 1 calc PR A 1
H91B H 0.5268 -0.1457 0.3780 0.065 Uiso 0.75 1 calc PR A 1
C111 C 0.4656(9) -0.0973(6) 0.2781(3) 0.073(2) Uani 0.75 1 d P A 1
H11A H 0.5421 -0.0746 0.2911 0.110 Uiso 0.75 1 calc PR A 1
H11B H 0.4314 -0.0635 0.2466 0.110 Uiso 0.75 1 calc PR A 1
H11C H 0.4784 -0.1519 0.2627 0.110 Uiso 0.75 1 calc PR A 1
C121 C 0.2636(5) -0.1350(3) 0.3128(2) 0.0705(13) Uani 0.75 1 d P A 1
H12A H 0.2096 -0.1359 0.3472 0.106 Uiso 0.75 1 calc PR A 1
H12B H 0.2755 -0.1900 0.2981 0.106 Uiso 0.75 1 calc PR A 1
H12C H 0.2286 -0.1019 0.2810 0.106 Uiso 0.75 1 calc PR A 1
C92 C 0.3464(10) -0.1638(5) 0.3717(4) 0.034(2) Uani 0.25 1 d P A 2
H92A H 0.3790 -0.2155 0.3569 0.041 Uiso 0.25 1 calc PR A 2
H92B H 0.2581 -0.1684 0.3721 0.041 Uiso 0.25 1 calc PR A 2
C112 C 0.494(3) -0.1048(15) 0.3034(7) 0.081(8) Uani 0.25 1 d P A 2
H11D H 0.5050 -0.0586 0.2766 0.121 Uiso 0.25 1 calc PR A 2
H11E H 0.5007 -0.1549 0.2805 0.121 Uiso 0.25 1 calc PR A 2
H11F H 0.5566 -0.1038 0.3343 0.121 Uiso 0.25 1 calc PR A 2
C122 C 0.2844(13) -0.0960(7) 0.2767(5) 0.054(3) Uani 0.25 1 d P A 2
H12D H 0.2034 -0.0923 0.2932 0.082 Uiso 0.25 1 calc PR A 2
H12E H 0.2910 -0.1445 0.2521 0.082 Uiso 0.25 1 calc PR A 2
H12F H 0.3008 -0.0484 0.2521 0.082 Uiso 0.25 1 calc PR A 2
C10 C 0.3908(4) -0.15001(16) 0.43640(14) 0.0582(9) Uani 1 1 d . . .
H10A H 0.3123 -0.1775 0.4377 0.070 Uiso 1 1 calc R A 1
H10B H 0.4445 -0.1777 0.4650 0.070 Uiso 1 1 calc R A 1
N1 N 0.7048(2) 0.15481(13) 0.36924(10) 0.0408(5) Uani 1 1 d . . .
N2 N 0.18282(19) 0.04972(13) 0.39292(10) 0.0409(5) Uani 1 1 d . . .
N3 N 0.3801(2) -0.10046(13) 0.33088(10) 0.0417(5) Uani 1 1 d . . .
O1 O 0.57809(15) 0.02374(10) 0.41391(7) 0.0328(4) Uani 1 1 d . . .
O2 O 0.39979(14) 0.09573(9) 0.45233(7) 0.0318(3) Uani 1 1 d . . .
O3 O 0.37583(15) -0.06842(9) 0.45486(7) 0.0340(4) Uani 1 1 d . A .
Ni Ni 0.37081(3) 0.008927(18) 0.384454(13) 0.03054(9) Uani 1 1 d . A .
Co Co 0.5000 0.0000 0.5000 0.02656(11) Uani 1 2 d S . .
Cu Cu 0.53900(3) 0.142912(17) 0.409060(14) 0.03422(10) Uani 1 1 d . A .
Cl1 Cl 0.50487(8) 0.27729(4) 0.42488(4) 0.0608(2) Uani 1 1 d . . .
Cl2 Cl 0.41611(7) 0.10277(4) 0.30362(3) 0.04617(17) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0437(14) 0.0473(15) 0.0392(14) -0.0012(12) 0.0091(11) -0.0013(12)
C2 0.0436(15) 0.0397(14) 0.0417(14) 0.0011(11) 0.0077(12) 0.0063(11)
C3 0.083(2) 0.0531(18) 0.061(2) 0.0170(15) 0.0188(18) -0.0103(17)
C4 0.0493(18) 0.074(2) 0.065(2) -0.0173(17) -0.0015(15) -0.0146(16)
C5 0.0465(17) 0.0499(17) 0.064(2) -0.0002(14) -0.0002(14) 0.0146(13)
C6 0.0438(14) 0.0394(14) 0.0459(15) -0.0078(11) 0.0056(12) 0.0076(11)
C7 0.0493(18) 0.073(2) 0.077(2) 0.0173(18) 0.0116(17) -0.0026(15)
C8 0.0454(17) 0.111(3) 0.056(2) 0.013(2) -0.0130(15) 0.0091(18)
C91 0.073(3) 0.0351(19) 0.054(2) -0.0052(17) 0.001(2) -0.0012(19)
C111 0.103(5) 0.072(4) 0.045(4) -0.016(4) 0.036(4) -0.011(3)
C121 0.068(3) 0.074(3) 0.070(3) -0.030(3) -0.013(3) -0.008(2)
C92 0.041(6) 0.021(4) 0.040(5) -0.012(4) -0.001(4) -0.013(4)
C112 0.16(2) 0.044(9) 0.038(10) -0.020(10) 0.040(14) -0.019(11)
C122 0.091(10) 0.037(6) 0.035(6) -0.001(5) -0.035(6) 0.006(6)
C10 0.101(3) 0.0302(14) 0.0432(16) -0.0010(11) -0.0186(17) -0.0022(14)
N1 0.0460(13) 0.0387(11) 0.0377(11) 0.0021(9) 0.0056(10) -0.0081(9)
N2 0.0356(11) 0.0473(13) 0.0399(12) 0.0000(10) -0.0035(9) 0.0014(9)
N3 0.0491(13) 0.0429(12) 0.0330(11) -0.0082(9) 0.0014(10) -0.0054(10)
O1 0.0383(9) 0.0301(8) 0.0300(8) 0.0023(7) 0.0042(7) 0.0034(7)
O2 0.0320(8) 0.0299(8) 0.0334(8) -0.0008(6) -0.0007(7) 0.0024(6)
O3 0.0440(9) 0.0279(8) 0.0301(8) 0.0000(7) -0.0056(7) -0.0049(7)
Ni 0.03442(17) 0.03075(16) 0.02645(16) -0.00028(12) -0.00239(12) 0.00041(12)
Co 0.0318(2) 0.0246(2) 0.0233(2) 0.00064(16) -0.00217(17) -0.00033(16)
Cu 0.03900(18) 0.02813(16) 0.03554(17) 0.00305(12) 0.00071(13) -0.00195(11)
Cl1 0.0707(5) 0.0295(3) 0.0823(6) 0.0030(3) 0.0029(4) 0.0034(3)
Cl2 0.0504(4) 0.0546(4) 0.0335(3) 0.0109(3) -0.0050(3) -0.0036(3)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.485(3) . ?
C1 C2 1.499(4) . ?
C2 O1 1.414(3) . ?
C3 N1 1.478(4) . ?
C4 N1 1.476(4) . ?
C5 C6 1.486(4) . ?
C5 N2 1.501(3) . ?
C6 O2 1.418(3) . ?
C7 N2 1.449(4) . ?
C8 N2 1.464(4) . ?
C91 C10 1.424(5) . ?
C91 N3 1.515(5) . ?
C111 N3 1.489(8) . ?
C121 N3 1.450(5) . ?
C92 N3 1.413(10) . ?
C92 C10 1.516(10) . ?
C112 N3 1.39(3) . ?
C122 N3 1.585(10) . ?
C10 O3 1.397(3) . ?
N1 Cu 2.026(2) . ?
N2 Ni 2.173(2) . ?
N3 Ni 2.134(2) . ?
O1 Cu 1.9874(16) . ?
O1 Co 2.1074(16) . ?
O1 Ni 2.3742(17) . ?
O2 Cu 1.9536(16) . ?
O2 Ni 2.0751(16) . ?
O2 Co 2.1727(15) . ?
O3 Ni 1.9914(16) . ?
O3 Co 2.0171(15) . ?
Ni Cl2 2.3903(7) . ?
Ni Cu 2.9045(5) . ?
Ni Co 2.9049(4) . ?
Co O3 2.0171(15) 5_656 ?
Co O1 2.1073(16) 5_656 ?
Co O2 2.1727(15) 5_656 ?
Co Ni 2.9050(4) 5_656 ?
Cu Cl1 2.2439(8) . ?
Cu Cl2 2.7532(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.6(2) . . ?
O1 C2 C1 109.2(2) . . ?
C6 C5 N2 112.9(2) . . ?
O2 C6 C5 110.2(2) . . ?
C10 C91 N3 113.0(3) . . ?
N3 C92 C10 113.6(6) . . ?
O3 C10 C91 113.1(3) . . ?
O3 C10 C92 111.9(4) . . ?
C91 C10 C92 41.2(4) . . ?
C4 N1 C3 109.4(2) . . ?
C4 N1 C1 111.4(2) . . ?
C3 N1 C1 109.2(2) . . ?
C4 N1 Cu 108.49(17) . . ?
C3 N1 Cu 114.5(2) . . ?
C1 N1 Cu 103.73(15) . . ?
C7 N2 C8 109.9(2) . . ?
C7 N2 C5 111.4(3) . . ?
C8 N2 C5 104.9(2) . . ?
C7 N2 Ni 113.18(18) . . ?
C8 N2 Ni 116.21(18) . . ?
C5 N2 Ni 100.44(16) . . ?
C112 N3 C92 118.2(11) . . ?
C112 N3 C121 130.9(9) . . ?
C92 N3 C121 70.2(5) . . ?
C112 N3 C111 25.8(10) . . ?
C92 N3 C111 132.9(6) . . ?
C121 N3 C111 110.8(4) . . ?
C112 N3 C91 82.1(10) . . ?
C92 N3 C91 41.3(4) . . ?
C121 N3 C91 109.0(3) . . ?
C111 N3 C91 105.1(4) . . ?
C112 N3 C122 105.9(11) . . ?
C92 N3 C122 109.6(7) . . ?
C121 N3 C122 39.7(5) . . ?
C111 N3 C122 80.4(7) . . ?
C91 N3 C122 144.1(5) . . ?
C112 N3 Ni 108.8(9) . . ?
C92 N3 Ni 104.3(4) . . ?
C121 N3 Ni 115.6(2) . . ?
C111 N3 Ni 115.4(4) . . ?
C91 N3 Ni 99.65(19) . . ?
C122 N3 Ni 110.0(4) . . ?
C2 O1 Cu 110.77(14) . . ?
C2 O1 Co 129.19(15) . . ?
Cu O1 Co 97.99(7) . . ?
C2 O1 Ni 141.88(15) . . ?
Cu O1 Ni 83.00(6) . . ?
Co O1 Ni 80.57(6) . . ?
C6 O2 Cu 127.04(15) . . ?
C6 O2 Ni 112.17(14) . . ?
Cu O2 Ni 92.22(7) . . ?
C6 O2 Co 129.50(15) . . ?
Cu O2 Co 96.89(6) . . ?
Ni O2 Co 86.26(6) . . ?
C10 O3 Ni 112.26(16) . . ?
C10 O3 Co 125.91(18) . . ?
Ni O3 Co 92.88(6) . . ?
O3 Ni O2 82.52(6) . . ?
O3 Ni N3 84.18(8) . . ?
O2 Ni N3 162.60(8) . . ?
O3 Ni N2 98.79(8) . . ?
O2 Ni N2 82.90(7) . . ?
N3 Ni N2 110.27(8) . . ?
O3 Ni O1 80.03(6) . . ?
O2 Ni O1 65.77(6) . . ?
N3 Ni O1 100.88(7) . . ?
N2 Ni O1 148.58(7) . . ?
O3 Ni Cl2 166.34(5) . . ?
O2 Ni Cl2 93.74(5) . . ?
N3 Ni Cl2 96.58(6) . . ?
N2 Ni Cl2 93.75(6) . . ?
O1 Ni Cl2 86.44(4) . . ?
O3 Ni Cu 108.20(5) . . ?
O2 Ni Cu 42.23(4) . . ?
N3 Ni Cu 134.21(6) . . ?
N2 Ni Cu 110.93(6) . . ?
O1 Ni Cu 42.78(4) . . ?
Cl2 Ni Cu 61.762(19) . . ?
O3 Ni Co 43.91(4) . . ?
O2 Ni Co 48.28(4) . . ?
N3 Ni Co 114.51(6) . . ?
N2 Ni Co 113.77(6) . . ?
O1 Ni Co 45.70(4) . . ?
Cl2 Ni Co 125.22(2) . . ?
Cu Ni Co 64.293(9) . . ?
O3 Co O3 180.00(8) . 5_656 ?
O3 Co O1 93.67(6) . 5_656 ?
O3 Co O1 86.33(6) 5_656 5_656 ?
O3 Co O1 86.33(6) . . ?
O3 Co O1 93.67(6) 5_656 . ?
O1 Co O1 180.0 5_656 . ?
O3 Co O2 79.53(6) . . ?
O3 Co O2 100.47(6) 5_656 . ?
O1 Co O2 110.88(6) 5_656 . ?
O1 Co O2 69.12(6) . . ?
O3 Co O2 100.47(6) . 5_656 ?
O3 Co O2 79.53(6) 5_656 5_656 ?
O1 Co O2 69.12(6) 5_656 5_656 ?
O1 Co O2 110.88(6) . 5_656 ?
O2 Co O2 180.00(9) . 5_656 ?
O3 Co Ni 43.21(5) . . ?
O3 Co Ni 136.79(5) 5_656 . ?
O1 Co Ni 126.27(5) 5_656 . ?
O1 Co Ni 53.73(5) . . ?
O2 Co Ni 45.46(4) . . ?
O2 Co Ni 134.54(4) 5_656 . ?
O3 Co Ni 136.79(5) . 5_656 ?
O3 Co Ni 43.21(5) 5_656 5_656 ?
O1 Co Ni 53.73(5) 5_656 5_656 ?
O1 Co Ni 126.27(5) . 5_656 ?
O2 Co Ni 134.54(4) . 5_656 ?
O2 Co Ni 45.46(4) 5_656 5_656 ?
Ni Co Ni 180.0 . 5_656 ?
O2 Cu O1 76.08(6) . . ?
O2 Cu N1 161.36(8) . . ?
O1 Cu N1 85.57(8) . . ?
O2 Cu Cl1 100.21(5) . . ?
O1 Cu Cl1 167.74(5) . . ?
N1 Cu Cl1 97.07(6) . . ?
O2 Cu Cl2 86.11(5) . . ?
O1 Cu Cl2 85.37(5) . . ?
N1 Cu Cl2 95.75(7) . . ?
Cl1 Cu Cl2 106.20(3) . . ?
O2 Cu Ni 45.55(5) . . ?
O1 Cu Ni 54.22(5) . . ?
N1 Cu Ni 124.14(6) . . ?
Cl1 Cu Ni 130.79(3) . . ?
Cl2 Cu Ni 49.894(16) . . ?
Ni Cl2 Cu 68.344(19) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.066