# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 440/089

data_gianc7

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 [Copper-tetraazacyclotetradecane][Cobalt-tetrathiocyanate]
;
_chemical_name_common             ?
_chemical_formula_moiety          '[Cu1 C10 H24 N4] [Co (N C S)4]'
_chemical_formula_sum             'C14 H24 Co Cu N8 S4'
_chemical_formula_weight          555.12

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'
 'S'  'S'   0.1246   0.1234
 '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'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    'P 21/c'

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                    8.568(2)
_cell_length_b                    14.463(3)
_cell_length_c                    18.562(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  96.62(3)
_cell_angle_gamma                 90.00
_cell_volume                      2284.8(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       6.1
_cell_measurement_theta_max       11.3

_exptl_crystal_description        Needlelike
_exptl_crystal_colour             dark-green
_exptl_crystal_size_max           0.38
_exptl_crystal_size_mid           0.13
_exptl_crystal_size_min           0.09
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.614
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1136
_exptl_absorpt_coefficient_mu     2.040
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.7286
_exptl_absorpt_correction_T_max   0.8486

_exptl_special_details
;
 see text
;

_diffrn_ambient_temperature       296(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   'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method        '\w-2\q scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          25
_diffrn_standards_interval_count  400
_diffrn_standards_interval_time   180
_diffrn_standards_decay_%         3.6
_diffrn_reflns_number             5845
_diffrn_reflns_av_R_equivalents   0.0395
_diffrn_reflns_av_sigmaI/netI     0.1017
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          1.79
_diffrn_reflns_theta_max          27.96
_reflns_number_total              5488
_reflns_number_obs                3139
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Enraf-Nonius CAD-4 software'
_computing_cell_refinement        'Enraf-Nonius CAD-4 software'
_computing_data_reduction         'MolEN (Fair, 1990)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON, PLUTON (Spek, 1990)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details
;
 Refinement of F^2^ using ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data are even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.7396P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     'coordinates and Uiso refined'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5488
_refine_ls_number_parameters      346
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1436
_refine_ls_R_factor_obs           0.0465
_refine_ls_wR_factor_all          0.1222
_refine_ls_wR_factor_obs          0.0996
_refine_ls_goodness_of_fit_all    1.000
_refine_ls_restrained_S_all       1.000
_refine_ls_shift/su_max           0.002
_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_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cu Cu 0.41110(5) 0.25841(3) 0.05373(2) 0.03234(11) Uani 1 d . . .
Co Co 0.06941(6) -0.08606(4) 0.19739(3) 0.03760(13) Uani 1 d . . .
S1 S 0.20269(13) 0.10660(7) 0.00887(6) 0.0488(3) Uani 1 d . . .
C21 C 0.1655(4) 0.0435(3) 0.0773(2) 0.0364(9) Uani 1 d . . .
N21 N 0.1376(4) -0.0011(2) 0.12558(19) 0.0500(9) Uani 1 d . . .
S2 S 0.39036(15) -0.05787(8) 0.42148(6) 0.0589(3) Uani 1 d . . .
C22 C 0.2736(4) -0.0602(2) 0.3454(2) 0.0371(9) Uani 1 d . . .
N22 N 0.1902(4) -0.0629(2) 0.29293(18) 0.0471(9) Uani 1 d . . .
S3 S -0.48286(13) -0.05299(8) 0.17255(8) 0.0636(4) Uani 1 d . . .
C31 C -0.2932(4) -0.0651(2) 0.1852(2) 0.0388(9) Uani 1 d . . .
N31 N -0.1586(4) -0.0753(2) 0.19447(18) 0.0471(9) Uani 1 d . . .
S4 S 0.1612(2) -0.40361(9) 0.17624(9) 0.1007(6) Uani 1 d . . .
N1 N 0.2888(4) 0.3389(2) -0.02130(17) 0.0396(8) Uani 1 d . . .
C2 C 0.3211(6) 0.3042(3) -0.0931(2) 0.0508(12) Uani 1 d . . .
C3 C 0.4923(6) 0.2831(3) -0.0888(2) 0.0510(11) Uani 1 d . . .
C41 C 0.1296(5) -0.2938(3) 0.1775(2) 0.0508(11) Uani 1 d . . .
N41 N 0.1106(4) -0.2159(3) 0.1783(2) 0.0557(10) Uani 1 d . . .
N4 N 0.5351(4) 0.2193(2) -0.02737(17) 0.0374(8) Uani 1 d . . .
C5 C 0.7074(5) 0.2073(3) -0.0097(3) 0.0522(11) Uani 1 d . . .
C6 C 0.7461(5) 0.1418(3) 0.0523(3) 0.0550(12) Uani 1 d . . .
C7 C 0.7112(5) 0.1774(3) 0.1254(2) 0.0465(11) Uani 1 d . . .
N8 N 0.5404(3) 0.1834(2) 0.12939(15) 0.0337(7) Uani 1 d . . .
C9 C 0.5009(5) 0.2145(3) 0.2017(2) 0.0462(11) Uani 1 d . . .
C10 C 0.3310(5) 0.2365(3) 0.1956(2) 0.0451(10) Uani 1 d . . .
N11 N 0.2940(4) 0.3033(2) 0.13579(17) 0.0384(8) Uani 1 d . . .
C12 C 0.1237(5) 0.3217(4) 0.1194(3) 0.0560(13) Uani 1 d . . .
C13 C 0.0896(5) 0.3889(4) 0.0574(3) 0.0625(14) Uani 1 d . . .
C14 C 0.1184(5) 0.3517(3) -0.0155(3) 0.0511(12) Uani 1 d . . .
H1 H 0.332(5) 0.389(3) -0.016(2) 0.051(13) Uiso 1 d . . .
H4 H 0.499(5) 0.177(3) -0.041(2) 0.062(15) Uiso 1 d . . .
H8 H 0.4929 0.1362 0.1258 0.046(12) Uiso 1 d . . .
H11 H 0.339(4) 0.350(2) 0.1460(18) 0.028(10) Uiso 1 d . . .
H21 H 0.266(4) 0.245(2) -0.1009(18) 0.033(9) Uiso 1 d . . .
H22 H 0.287(5) 0.349(3) -0.130(2) 0.053(12) Uiso 1 d . . .
H31 H 0.544(5) 0.333(3) -0.080(2) 0.045(11) Uiso 1 d . . .
H32 H 0.530(5) 0.258(3) -0.133(2) 0.062(13) Uiso 1 d . . .
H51 H 0.752(5) 0.273(3) -0.002(2) 0.062(13) Uiso 1 d . . .
H52 H 0.742(6) 0.180(3) -0.049(3) 0.073(15) Uiso 1 d . . .
H61 H 0.690(5) 0.082(3) 0.040(2) 0.063(13) Uiso 1 d . . .
H62 H 0.853(5) 0.132(3) 0.056(2) 0.048(11) Uiso 1 d . . .
H71 H 0.752(4) 0.243(3) 0.131(2) 0.041(11) Uiso 1 d . . .
H72 H 0.760(5) 0.139(3) 0.166(2) 0.061(13) Uiso 1 d . . .
H91 H 0.530(4) 0.171(2) 0.2369(16) 0.020(8) Uiso 1 d . . .
H92 H 0.560(5) 0.271(3) 0.212(2) 0.059(13) Uiso 1 d . . .
H101 H 0.307(5) 0.261(3) 0.239(2) 0.051(12) Uiso 1 d . . .
H102 H 0.261(5) 0.185(3) 0.183(2) 0.064(14) Uiso 1 d . . .
H121 H 0.071(6) 0.251(4) 0.110(3) 0.091(17) Uiso 1 d . . .
H122 H 0.092(6) 0.347(3) 0.162(3) 0.078(15) Uiso 1 d . . .
H131 H 0.145(5) 0.443(3) 0.071(2) 0.059(13) Uiso 1 d . . .
H132 H -0.014(5) 0.398(3) 0.056(2) 0.058(13) Uiso 1 d . . .
H141 H 0.059(4) 0.284(3) -0.0231(19) 0.037(10) Uiso 1 d . . .
H142 H 0.086(6) 0.387(3) -0.056(2) 0.079(16) Uiso 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
Cu 0.0325(2) 0.0375(2) 0.02703(19) 0.00185(19) 0.00351(16) 0.00801(19)
Co 0.0339(2) 0.0404(3) 0.0378(3) 0.0062(2) 0.0015(2) -0.0010(2)
S1 0.0607(6) 0.0411(6) 0.0458(6) 0.0011(5) 0.0113(5) -0.0151(5)
C21 0.0255(17) 0.0334(18) 0.049(2) -0.0033(17) -0.0015(16) -0.0013(15)
N21 0.0463(19) 0.051(2) 0.052(2) 0.0149(17) 0.0035(16) -0.0079(17)
S2 0.0668(7) 0.0454(6) 0.0572(7) -0.0107(5) -0.0242(6) 0.0154(5)
C22 0.0367(19) 0.0304(18) 0.044(2) -0.0006(16) 0.0054(17) 0.0045(16)
N22 0.0389(17) 0.058(2) 0.0443(19) 0.0053(17) 0.0026(15) 0.0021(16)
S3 0.0333(5) 0.0470(6) 0.1108(10) -0.0018(7) 0.0094(6) -0.0009(5)
C31 0.043(2) 0.0300(19) 0.044(2) -0.0015(16) 0.0052(17) -0.0013(16)
N31 0.0375(17) 0.050(2) 0.053(2) 0.0039(17) 0.0031(15) 0.0039(16)
S4 0.1496(14) 0.0392(7) 0.0952(10) 0.0022(7) -0.0631(10) -0.0052(8)
N1 0.0449(18) 0.0317(16) 0.0394(18) -0.0027(14) -0.0073(14) -0.0030(15)
C2 0.078(3) 0.040(2) 0.032(2) 0.0045(18) -0.003(2) -0.007(2)
C3 0.071(3) 0.046(2) 0.037(2) 0.0038(19) 0.011(2) -0.009(2)
C41 0.053(2) 0.047(2) 0.047(2) 0.0061(19) -0.015(2) -0.003(2)
N41 0.062(2) 0.044(2) 0.061(2) 0.0020(18) 0.0058(19) 0.0069(18)
N4 0.0429(17) 0.0344(16) 0.0366(16) -0.0010(14) 0.0119(14) -0.0026(15)
C5 0.041(2) 0.057(3) 0.062(3) -0.009(2) 0.024(2) 0.000(2)
C6 0.035(2) 0.044(2) 0.088(3) -0.009(2) 0.014(2) 0.0119(19)
C7 0.034(2) 0.045(2) 0.059(3) 0.000(2) -0.0045(19) 0.0121(18)
N8 0.0363(16) 0.0318(16) 0.0325(16) -0.0012(13) 0.0012(13) 0.0004(13)
C9 0.061(3) 0.046(2) 0.030(2) 0.0023(18) -0.0026(18) 0.010(2)
C10 0.060(2) 0.049(2) 0.0285(18) -0.0067(18) 0.0124(17) -0.002(2)
N11 0.0381(17) 0.0379(17) 0.0391(17) -0.0089(15) 0.0044(14) 0.0032(15)
C12 0.036(2) 0.073(3) 0.060(3) -0.019(2) 0.011(2) 0.013(2)
C13 0.040(2) 0.064(3) 0.081(3) -0.021(3) -0.008(2) 0.023(2)
C14 0.042(2) 0.045(2) 0.061(3) 0.001(2) -0.017(2) 0.0092(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_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cu N8 2.004(3) . yes
Cu N1 2.014(3) . yes
Cu N4 2.020(3) . yes
Cu N11 2.025(3) . yes
Co N41 1.951(4) . yes
Co N21 1.951(3) . yes
Co N31 1.955(3) . yes
Co N22 1.976(3) . yes
S1 C21 1.625(4) . yes
C21 N21 1.152(5) . yes
S2 C22 1.634(4) . yes
C22 N22 1.141(5) . yes
S3 C31 1.625(4) . yes
C31 N31 1.155(5) . yes
S4 C41 1.612(5) . yes
N1 C2 1.479(5) . yes
N1 C14 1.487(5) . yes
N1 H1 0.81(4) . ?
C2 C3 1.491(7) . yes
C2 H21 0.98(3) . ?
C2 H22 0.97(4) . ?
C3 N4 1.480(5) . yes
C3 H31 0.85(4) . ?
C3 H32 0.99(4) . ?
C41 N41 1.137(5) . yes
N4 C5 1.486(5) . yes
N4 H4 0.72(4) . ?
C5 C6 1.498(6) . yes
C5 H51 1.03(4) . ?
C5 H52 0.91(5) . ?
C6 C7 1.514(6) . yes
C6 H61 1.00(4) . ?
C6 H62 0.92(4) . ?
C7 N8 1.477(5) . yes
C7 H71 1.01(4) . ?
C7 H72 0.98(4) . ?
N8 C9 1.491(5) . yes
N8 H8 0.793(3) . ?
C9 C10 1.482(6) . yes
C9 H91 0.92(3) . ?
C9 H92 0.96(4) . ?
C10 N11 1.478(5) . yes
C10 H101 0.93(4) . ?
C10 H102 0.97(4) . ?
N11 C12 1.480(5) . yes
N11 H11 0.79(3) . ?
C12 C13 1.509(7) . yes
C12 H121 1.12(5) . ?
C12 H122 0.94(5) . ?
C13 C14 1.504(7) . yes
C13 H131 0.94(4) . ?
C13 H132 0.89(4) . ?
C14 H141 1.10(4) . ?
C14 H142 0.93(5) . ?

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
N8 Cu N1 177.19(13) . . yes
N8 Cu N4 94.31(12) . . yes
N1 Cu N4 85.57(13) . . yes
N8 Cu N11 85.88(12) . . yes
N1 Cu N11 94.10(13) . . yes
N4 Cu N11 177.10(13) . . yes
N41 Co N21 114.06(16) . . yes
N41 Co N31 105.84(15) . . yes
N21 Co N31 107.92(14) . . yes
N41 Co N22 103.85(15) . . yes
N21 Co N22 109.83(14) . . yes
N31 Co N22 115.44(14) . . yes
N21 C21 S1 179.3(3) . . yes
C21 N21 Co 171.9(3) . . yes
N22 C22 S2 178.7(4) . . yes
C22 N22 Co 169.7(3) . . yes
N31 C31 S3 178.8(4) . . yes
C31 N31 Co 172.5(3) . . yes
C2 N1 C14 113.2(3) . . yes
C2 N1 Cu 106.9(2) . . yes
C14 N1 Cu 117.3(3) . . yes
C2 N1 H1 107(3) . . ?
C14 N1 H1 108(3) . . ?
Cu N1 H1 103(3) . . ?
N1 C2 C3 107.9(3) . . yes
N1 C2 H21 107(2) . . ?
C3 C2 H21 107(2) . . ?
N1 C2 H22 110(2) . . ?
C3 C2 H22 113(2) . . ?
H21 C2 H22 113(3) . . ?
N4 C3 C2 108.8(3) . . yes
N4 C3 H31 108(3) . . ?
C2 C3 H31 109(3) . . ?
N4 C3 H32 110(2) . . ?
C2 C3 H32 116(3) . . ?
H31 C3 H32 105(4) . . ?
N41 C41 S4 178.5(5) . . yes
C41 N41 Co 169.8(4) . . yes
C3 N4 C5 113.2(3) . . yes
C3 N4 Cu 107.2(3) . . yes
C5 N4 Cu 117.6(3) . . yes
C3 N4 H4 103(4) . . ?
C5 N4 H4 110(4) . . ?
Cu N4 H4 105(4) . . ?
N4 C5 C6 111.7(3) . . yes
N4 C5 H51 105(2) . . ?
C6 C5 H51 116(2) . . ?
N4 C5 H52 107(3) . . ?
C6 C5 H52 106(3) . . ?
H51 C5 H52 111(4) . . ?
C5 C6 C7 115.2(4) . . yes
C5 C6 H61 108(2) . . ?
C7 C6 H61 111(3) . . ?
C5 C6 H62 107(2) . . ?
C7 C6 H62 106(2) . . ?
H61 C6 H62 110(3) . . ?
N8 C7 C6 111.3(3) . . yes
N8 C7 H71 106(2) . . ?
C6 C7 H71 108(2) . . ?
N8 C7 H72 110(3) . . ?
C6 C7 H72 112(2) . . ?
H71 C7 H72 110(3) . . ?
C7 N8 C9 113.0(3) . . yes
C7 N8 Cu 117.9(2) . . yes
C9 N8 Cu 107.6(2) . . yes
C7 N8 H8 116.5(3) . . ?
C9 N8 H8 99.7(3) . . ?
Cu N8 H8 99.8(2) . . ?
C10 C9 N8 108.6(3) . . yes
C10 C9 H91 112.8(19) . . ?
N8 C9 H91 110.9(19) . . ?
C10 C9 H92 109(3) . . ?
N8 C9 H92 105(3) . . ?
H91 C9 H92 110(3) . . ?
N11 C10 C9 108.8(3) . . yes
N11 C10 H101 111(2) . . ?
C9 C10 H101 109(2) . . ?
N11 C10 H102 104(3) . . ?
C9 C10 H102 115(3) . . ?
H101 C10 H102 108(3) . . ?
C10 N11 C12 113.2(3) . . yes
C10 N11 Cu 105.9(2) . . yes
C12 N11 Cu 117.7(3) . . yes
C10 N11 H11 109(2) . . ?
C12 N11 H11 110(3) . . ?
Cu N11 H11 101(3) . . ?
N11 C12 C13 111.9(4) . . yes
N11 C12 H121 104(3) . . ?
C13 C12 H121 116(3) . . ?
N11 C12 H122 106(3) . . ?
C13 C12 H122 110(3) . . ?
H121 C12 H122 109(4) . . ?
C14 C13 C12 114.7(4) . . yes
C14 C13 H131 115(3) . . ?
C12 C13 H131 106(3) . . ?
C14 C13 H132 107(3) . . ?
C12 C13 H132 102(3) . . ?
H131 C13 H132 111(4) . . ?
N1 C14 C13 112.0(3) . . yes
N1 C14 H141 108.9(19) . . ?
C13 C14 H141 108.0(19) . . ?
N1 C14 H142 102(3) . . ?
C13 C14 H142 118(3) . . ?
H141 C14 H142 107(4) . . ?

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
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
S1 C21 N21 Co 44(30) . . . . ?
N41 Co N21 C21 61(2) . . . . ?
N31 Co N21 C21 -57(2) . . . . ?
N22 Co N21 C21 177(2) . . . . ?
S2 C22 N22 Co -97(15) . . . . ?
N41 Co N22 C22 25.2(19) . . . . ?
N21 Co N22 C22 -97.2(18) . . . . ?
N31 Co N22 C22 140.6(18) . . . . ?
S3 C31 N31 Co 128(17) . . . . ?
N41 Co N31 C31 -101(3) . . . . ?
N21 Co N31 C31 22(3) . . . . ?
N22 Co N31 C31 145(2) . . . . ?
N8 Cu N1 C2 105(3) . . . . ?
N4 Cu N1 C2 17.0(3) . . . . ?
N11 Cu N1 C2 -165.9(3) . . . . ?
N8 Cu N1 C14 -127(2) . . . . ?
N4 Cu N1 C14 145.3(3) . . . . ?
N11 Cu N1 C14 -37.6(3) . . . . ?
C14 N1 C2 C3 -173.0(3) . . . . ?
Cu N1 C2 C3 -42.3(4) . . . . ?
N1 C2 C3 N4 54.3(4) . . . . ?
S4 C41 N41 Co -111(15) . . . . ?
N21 Co N41 C41 167(2) . . . . ?
N31 Co N41 C41 -74(2) . . . . ?
N22 Co N41 C41 48(2) . . . . ?
C2 C3 N4 C5 -169.5(3) . . . . ?
C2 C3 N4 Cu -38.1(4) . . . . ?
N8 Cu N4 C3 -165.7(3) . . . . ?
N1 Cu N4 C3 11.5(3) . . . . ?
N11 Cu N4 C3 -72(3) . . . . ?
N8 Cu N4 C5 -36.8(3) . . . . ?
N1 Cu N4 C5 140.4(3) . . . . ?
N11 Cu N4 C5 57(3) . . . . ?
C3 N4 C5 C6 -179.6(4) . . . . ?
Cu N4 C5 C6 54.5(4) . . . . ?
N4 C5 C6 C7 -69.6(5) . . . . ?
C5 C6 C7 N8 70.1(5) . . . . ?
C6 C7 N8 C9 177.6(3) . . . . ?
C6 C7 N8 Cu -55.7(4) . . . . ?
N1 Cu N8 C7 -50(3) . . . . ?
N4 Cu N8 C7 37.6(3) . . . . ?
N11 Cu N8 C7 -139.5(3) . . . . ?
N1 Cu N8 C9 79(3) . . . . ?
N4 Cu N8 C9 166.9(3) . . . . ?
N11 Cu N8 C9 -10.2(3) . . . . ?
C7 N8 C9 C10 168.6(3) . . . . ?
Cu N8 C9 C10 36.6(4) . . . . ?
N8 C9 C10 N11 -53.8(4) . . . . ?
C9 C10 N11 C12 173.3(3) . . . . ?
C9 C10 N11 Cu 42.9(4) . . . . ?
N8 Cu N11 C10 -17.7(2) . . . . ?
N1 Cu N11 C10 165.1(3) . . . . ?
N4 Cu N11 C10 -112(2) . . . . ?
N8 Cu N11 C12 -145.4(3) . . . . ?
N1 Cu N11 C12 37.4(3) . . . . ?
N4 Cu N11 C12 121(2) . . . . ?
C10 N11 C12 C13 -179.2(4) . . . . ?
Cu N11 C12 C13 -55.0(4) . . . . ?
N11 C12 C13 C14 69.5(5) . . . . ?
C2 N1 C14 C13 -178.8(4) . . . . ?
Cu N1 C14 C13 56.0(4) . . . . ?
C12 C13 C14 N1 -70.1(5) . . . . ?

_diffrn_measured_fraction_theta_max    0.962
_diffrn_reflns_theta_full              27.96
_diffrn_measured_fraction_theta_full   0.962
_refine_diff_density_max    0.712
_refine_diff_density_min   -0.663
_refine_diff_density_rms    0.100