# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007


data_global

_journal_coden_Cambridge         440
loop_
_publ_author_name
_publ_author_address
'Piersandro Pallavicini'
'Dipartimento di Chimica Generale, University of Pavia, Italy'
'Massimo Boiocchi' 'Centro Grandi Strumenti, Univerity of Pavia, Italy'
'Giacomo Dacarro'
'Dipartimento di Chimica Generale, University of Pavia, Italy'
'Carlo Mangano' 'Dipartimento di Chimica Generale, University of Pavia, Italy'

_publ_contact_author_name        'Piersandro Pallavicini'
_publ_contact_author_address     
;
Dipartimento di Chimica Generale
Universita di Pavia
viale Taramelli, 12
Pavia
27100
ITALY
;

_publ_contact_author_email       PSP@UNIPV.IT

_publ_requested_journal          'New Journal of Chemistry'

_publ_section_title              
;
Enhanced kinetic inertness in the electrochemical
interconvertion of Cu(I) double helical - Cu(II) monomeric complexes
;

_journal_name_full               
;
New Journal of Chemistry
;

_publ_contact_author             
;
Prof Piersandro Pallavicini
Dipartimento di Chimica Generale
University of Pavia
via Taramelli 12, I-27100 Pavia, ITALY
;

data_cu_l2
_database_code_depnum_ccdc_archive 'CCDC 641164'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
bis(mu2-R,R-N,N'-(2-methyl-8-methoxyquinoline)-1,2-trans-cyclohexanedi-imine)
-di-copper(i) diperchlorate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H56 Cu2 N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C56 H56 Cl2 Cu2 N8 O12'
_chemical_formula_weight         1231.09
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_Int_Tables_number      152

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   14.1796(13)
_cell_length_b                   14.1796(13)
_cell_length_c                   25.007(2)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     4354.3(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4293
_cell_measurement_theta_min      2
_cell_measurement_theta_max      12
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25689
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4869
_reflns_number_gt                2406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against 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 will be even larger.
The X-ray diffraction quality of the data imposed the use of soft
least-square restraints, in order to avoid the convergence of the refinement
towards structural models showing chemically unacceptable crystallographic
features. Then, the aromatic bonds between atoms forming the two quinoline
moieties (N2, C8, C9, C10, C11, C12, C13, C14, C15, C16 and N4, C19, C20, C21,
C22, C23, C24, C25, C26, C27) have been restrained to a target value of 1.39 A
with an estimated standard deviation of 0.02 A (22 DFIX restraints);
the ten atoms forming the same quinoline ring have been restrained to lie
on a common plane (for a total of 14 FLAT restraints);
the atoms forming the two quinoline rings and the oxygens of the perchlorate
counterions have been restrained so that their anisotropic displacement
parameters approximate to isotropic behaviour (for a total of 150 ISOR
restraints).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_number_reflns         4869
_refine_ls_number_parameters     361
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2853
_refine_ls_wR_factor_gt          0.2429
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.5379(8) 0.3640(8) 0.5625(4) 0.089(3) Uani 1 1 d . . .
H1 H 0.5306 0.3072 0.5377 0.106 Uiso 1 1 calc R . .
C2 C 0.6381(7) 0.4681(9) 0.5485(5) 0.103(3) Uani 1 1 d . . .
H2 H 0.6399 0.5252 0.5713 0.124 Uiso 1 1 calc R . .
C3 C 0.7439(11) 0.4633(16) 0.5600(8) 0.179(7) Uani 1 1 d . . .
H3A H 0.7470 0.4107 0.5363 0.214 Uiso 1 1 calc R . .
H3B H 0.8072 0.5340 0.5531 0.214 Uiso 1 1 calc R . .
C4 C 0.7460(12) 0.4315(17) 0.6169(7) 0.175(7) Uani 1 1 d . . .
H4A H 0.8126 0.4298 0.6232 0.210 Uiso 1 1 calc R . .
H4B H 0.7463 0.4861 0.6404 0.210 Uiso 1 1 calc R . .
C5 C 0.6529(12) 0.3252(12) 0.6303(6) 0.133(4) Uani 1 1 d . . .
H5A H 0.6564 0.3081 0.6675 0.160 Uiso 1 1 calc R . .
H5B H 0.6533 0.2691 0.6083 0.160 Uiso 1 1 calc R . .
C6 C 0.5480(10) 0.3302(10) 0.6199(4) 0.113(3) Uani 1 1 d . . .
H6A H 0.4855 0.2592 0.6272 0.135 Uiso 1 1 calc R . .
H6B H 0.5457 0.3816 0.6447 0.135 Uiso 1 1 calc R . .
C7 C 0.3482(11) 0.2876(12) 0.5604(4) 0.121(4) Uani 1 1 d . . .
H7 H 0.3438 0.2200 0.5586 0.145 Uiso 1 1 calc R . .
C8 C 0.2522(9) 0.2930(16) 0.5637(3) 0.148(6) Uani 1 1 d DU . .
C9 C 0.1431(12) 0.2044(18) 0.5689(6) 0.233(12) Uani 1 1 d DU . .
H9 H 0.1273 0.1324 0.5676 0.280 Uiso 1 1 calc R . .
C10 C 0.0578(9) 0.232(2) 0.5762(8) 0.254(14) Uani 1 1 d DU . .
H10 H -0.0130 0.1750 0.5813 0.305 Uiso 1 1 calc R . .
C11 C 0.076(2) 0.340(2) 0.5760(10) 0.31(2) Uani 1 1 d DU . .
C12 C 0.1796(18) 0.427(2) 0.5716(6) 0.191(10) Uani 1 1 d DU . .
C13 C 0.2098(13) 0.539(2) 0.5727(8) 0.185(11) Uani 1 1 d DU . .
C14 C 0.124(2) 0.562(2) 0.5779(9) 0.229(10) Uani 1 1 d DU . .
H14 H 0.1307 0.6306 0.5769 0.275 Uiso 1 1 calc R . .
C15 C 0.023(3) 0.458(3) 0.5850(12) 0.272(15) Uani 1 1 d DU . .
H15 H -0.0324 0.4736 0.5916 0.326 Uiso 1 1 calc R . .
C16 C -0.0222(19) 0.345(3) 0.5857(11) 0.274(15) Uani 1 1 d DU . .
H16 H -0.0937 0.2895 0.5910 0.329 Uiso 1 1 calc R . .
C17 C 0.326(2) 0.724(2) 0.5609(9) 0.251(12) Uani 1 1 d U . .
H17A H 0.4032 0.7695 0.5567 0.377 Uiso 1 1 calc R . .
H17B H 0.3029 0.7453 0.5925 0.377 Uiso 1 1 calc R . .
H17C H 0.2897 0.7322 0.5303 0.377 Uiso 1 1 calc R . .
C18 C 0.7100(11) 0.5824(12) 0.4739(7) 0.143(5) Uani 1 1 d U . .
H18 H 0.7697 0.6223 0.4961 0.172 Uiso 1 1 calc R . .
C19 C 0.7133(14) 0.6190(14) 0.4242(9) 0.179(8) Uani 1 1 d DU . .
C20 C 0.7877(15) 0.7211(14) 0.4014(10) 0.218(10) Uani 1 1 d DU . .
H20 H 0.8452 0.7730 0.4217 0.261 Uiso 1 1 calc R . .
C21 C 0.775(2) 0.743(2) 0.3495(11) 0.245(14) Uani 1 1 d DU . .
H21 H 0.8260 0.8116 0.3363 0.294 Uiso 1 1 calc R . .
C22 C 0.694(2) 0.6742(19) 0.3151(9) 0.205(10) Uani 1 1 d DU . .
C23 C 0.6260(19) 0.5747(17) 0.3395(9) 0.181(8) Uani 1 1 d DU . .
C24 C 0.540(2) 0.498(2) 0.3075(7) 0.175(8) Uani 1 1 d DU . .
C25 C 0.529(3) 0.516(2) 0.2524(8) 0.249(12) Uani 1 1 d DU . .
H25 H 0.4759 0.4617 0.2308 0.299 Uiso 1 1 calc R . .
C26 C 0.602(3) 0.619(2) 0.2328(9) 0.223(11) Uani 1 1 d DU . .
H26 H 0.5921 0.6348 0.1979 0.268 Uiso 1 1 calc R . .
C27 C 0.688(3) 0.700(3) 0.2619(10) 0.276(15) Uani 1 1 d DU . .
H27 H 0.7385 0.7665 0.2468 0.331 Uiso 1 1 calc R . .
C28 C 0.387(3) 0.320(3) 0.3021(9) 0.219(10) Uani 1 1 d U . .
H28A H 0.3482 0.2585 0.3253 0.329 Uiso 1 1 calc R . .
H28B H 0.4139 0.2991 0.2717 0.329 Uiso 1 1 calc R . .
H28C H 0.3390 0.3451 0.2902 0.329 Uiso 1 1 calc R . .
N1 N 0.4392(6) 0.3719(7) 0.5598(3) 0.085(2) Uani 1 1 d . . .
N2 N 0.2607(10) 0.3925(18) 0.5657(3) 0.168(7) Uani 1 1 d D . .
N3 N 0.6303(6) 0.4967(7) 0.4924(4) 0.104(3) Uani 1 1 d . . .
N4 N 0.6339(14) 0.5491(14) 0.3909(6) 0.152(6) Uani 1 1 d D . .
O1 O 0.297(2) 0.606(2) 0.5658(6) 0.233(8) Uani 1 1 d . . .
O2 O 0.4696(15) 0.3990(15) 0.3282(4) 0.178(5) Uani 1 1 d . . .
Cl1 Cl 0.7541(14) 0.9729(6) 0.1888(3) 0.296(7) Uani 1 1 d . . .
O3 O 0.663(2) 0.8662(18) 0.1691(8) 0.298(10) Uani 1 1 d U . .
O4 O 0.831(3) 1.034(4) 0.1594(18) 0.41(2) Uani 1 1 d U . .
O5 O 0.702(3) 1.018(2) 0.1628(12) 0.367(15) Uani 1 1 d U . .
O6 O 0.772(4) 1.006(4) 0.2329(12) 0.51(3) Uani 1 1 d U . .
Cu1 Cu 0.42396(13) 0.50931(13) 0.56122(5) 0.1149(7) 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 0.090(7) 0.077(6) 0.116(7) 0.021(5) 0.031(6) 0.054(5)
C2 0.073(6) 0.103(8) 0.146(9) 0.016(7) 0.009(6) 0.053(6)
C3 0.091(9) 0.224(16) 0.252(18) 0.088(14) 0.062(10) 0.101(11)
C4 0.122(11) 0.244(19) 0.190(14) 0.074(13) -0.016(10) 0.115(13)
C5 0.128(10) 0.142(11) 0.162(11) 0.019(9) -0.008(9) 0.090(10)
C6 0.136(9) 0.125(9) 0.107(7) 0.010(6) 0.002(6) 0.087(7)
C7 0.100(10) 0.120(9) 0.107(8) 0.021(6) 0.004(6) 0.028(8)
C8 0.063(7) 0.26(2) 0.106(9) 0.044(11) 0.013(6) 0.068(12)
C9 0.114(13) 0.31(3) 0.147(12) 0.088(15) 0.016(10) 0.014(14)
C10 0.031(5) 0.43(3) 0.195(15) 0.12(2) 0.012(7) 0.039(11)
C11 0.34(4) 0.38(4) 0.155(18) 0.06(2) 0.06(2) 0.15(3)
C12 0.19(2) 0.27(3) 0.091(10) -0.012(14) -0.038(12) 0.104(19)
C13 0.070(8) 0.32(3) 0.138(12) -0.046(16) -0.003(8) 0.078(13)
C14 0.26(2) 0.32(3) 0.227(19) 0.050(19) 0.033(18) 0.23(2)
C15 0.18(2) 0.32(3) 0.24(2) -0.01(3) -0.022(19) 0.08(2)
C16 0.137(15) 0.49(4) 0.25(2) 0.01(3) 0.042(15) 0.19(2)
C17 0.39(3) 0.30(2) 0.25(2) -0.089(17) -0.067(18) 0.30(3)
C18 0.096(8) 0.151(11) 0.204(14) 0.085(11) 0.047(9) 0.078(9)
C19 0.150(14) 0.24(2) 0.223(19) 0.082(17) 0.049(14) 0.156(16)
C20 0.186(15) 0.193(16) 0.32(2) 0.177(17) 0.133(16) 0.127(14)
C21 0.29(3) 0.23(2) 0.31(3) 0.17(2) 0.15(2) 0.19(2)
C22 0.28(3) 0.22(2) 0.193(17) 0.123(17) 0.134(19) 0.19(2)
C23 0.21(2) 0.191(18) 0.21(2) 0.046(17) 0.071(17) 0.160(16)
C24 0.26(2) 0.25(2) 0.116(11) 0.097(14) 0.088(14) 0.203(18)
C25 0.37(3) 0.29(3) 0.21(2) 0.029(19) 0.06(2) 0.26(3)
C26 0.32(3) 0.26(3) 0.143(14) 0.069(17) 0.070(17) 0.18(2)
C27 0.38(3) 0.30(3) 0.27(3) 0.17(2) 0.16(2) 0.27(3)
C28 0.32(3) 0.31(3) 0.148(14) -0.025(17) 0.008(17) 0.25(2)
N1 0.064(4) 0.101(6) 0.087(5) 0.003(4) 0.010(3) 0.039(4)
N2 0.096(8) 0.36(3) 0.098(7) -0.014(9) -0.002(5) 0.150(13)
N3 0.069(5) 0.102(6) 0.150(7) 0.037(5) 0.021(5) 0.050(5)
N4 0.205(14) 0.227(15) 0.123(8) 0.098(10) 0.092(10) 0.182(14)
O1 0.30(2) 0.37(2) 0.194(11) -0.081(14) -0.056(13) 0.30(2)
O2 0.269(15) 0.214(13) 0.112(7) 0.020(9) 0.032(9) 0.166(13)
Cl1 0.54(2) 0.144(5) 0.167(5) 0.040(4) 0.091(8) 0.142(8)
O3 0.40(3) 0.192(16) 0.274(18) 0.062(14) 0.030(19) 0.130(18)
O4 0.29(3) 0.49(4) 0.48(4) 0.00(3) -0.01(3) 0.21(3)
O5 0.44(4) 0.22(2) 0.32(3) 0.01(2) -0.04(2) 0.08(2)
O6 0.61(6) 0.55(6) 0.21(2) 0.02(3) 0.00(3) 0.17(4)
Cu1 0.1185(11) 0.1415(13) 0.1253(10) -0.0447(9) -0.0392(8) 0.0954(11)

_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 1.460(11) . ?
C1 C2 1.491(14) . ?
C1 C6 1.542(14) . ?
C1 H1 0.9800 . ?
C2 N3 1.481(14) . ?
C2 C3 1.562(16) . ?
C2 H2 0.9800 . ?
C3 C4 1.50(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.46(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.546(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.246(14) . ?
C7 C8 1.40(2) . ?
C7 H7 0.9300 . ?
C8 N2 1.356(16) . ?
C8 C9 1.430(16) . ?
C9 C10 1.455(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.422(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(19) . ?
C11 C16 1.444(19) . ?
C12 C13 1.418(18) . ?
C12 N2 1.466(17) . ?
C13 O1 1.14(3) . ?
C13 C14 1.417(16) . ?
C14 C15 1.459(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(19) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O1 1.52(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N3 1.263(14) . ?
C18 C19 1.34(2) . ?
C18 H18 0.9300 . ?
C19 N4 1.353(15) . ?
C19 C20 1.417(16) . ?
C20 C21 1.369(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(17) . ?
C22 C27 1.394(18) . ?
C23 N4 1.356(17) . ?
C23 C24 1.411(17) . ?
C24 O2 1.35(2) . ?
C24 C25 1.424(17) . ?
C25 C26 1.391(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(19) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O2 1.32(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N1 Cu1 2.066(9) . ?
N2 Cu1 2.069(16) . ?
N3 Cu1 2.009(9) 6_556 ?
N4 Cu1 2.137(12) 6_556 ?
O1 Cu1 2.754(10) . ?
Cl1 O6 1.18(3) . ?
Cl1 O4 1.24(4) . ?
Cl1 O5 1.36(4) . ?
Cl1 O3 1.50(3) . ?
O4 O5 1.72(4) . ?
Cu1 N3 2.009(9) 6_556 ?
Cu1 N4 2.137(13) 6_556 ?
Cu1 O2 2.808(12) 6_556 ?

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 112.9(7) . . ?
N1 C1 C6 107.9(8) . . ?
C2 C1 C6 109.5(10) . . ?
N1 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
C6 C1 H1 108.8 . . ?
N3 C2 C1 109.1(9) . . ?
N3 C2 C3 113.1(10) . . ?
C1 C2 C3 112.0(10) . . ?
N3 C2 H2 107.5 . . ?
C1 C2 H2 107.5 . . ?
C3 C2 H2 107.5 . . ?
C4 C3 C2 110.6(11) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 112.6(15) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 107.9(10) . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C1 C6 C5 114.3(10) . . ?
C1 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C1 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N1 C7 C8 121.1(15) . . ?
N1 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
N2 C8 C7 118.4(13) . . ?
N2 C8 C9 113.8(18) . . ?
C7 C8 C9 128(2) . . ?
C8 C9 C10 117.1(17) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
C11 C10 C9 124.3(16) . . ?
C11 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 C16 126(3) . . ?
C10 C11 C16 113(3) . . ?
C11 C12 C13 126(2) . . ?
C11 C12 N2 112(2) . . ?
C13 C12 N2 122(2) . . ?
O1 C13 C14 121(3) . . ?
O1 C13 C12 122(2) . . ?
C14 C13 C12 116(2) . . ?
C13 C14 C15 107(3) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
C16 C15 C14 144(3) . . ?
C16 C15 H15 107.9 . . ?
C14 C15 H15 107.9 . . ?
C15 C16 C11 99(3) . . ?
C15 C16 H16 130.6 . . ?
C11 C16 H16 130.6 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 123.6(17) . . ?
N3 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C18 C19 N4 115.7(16) . . ?
C18 C19 C20 129(2) . . ?
N4 C19 C20 115(2) . . ?
C21 C20 C19 120(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 126(2) . . ?
C20 C21 H21 117.1 . . ?
C22 C21 H21 117.1 . . ?
C21 C22 C23 111(2) . . ?
C21 C22 C27 123(3) . . ?
C23 C22 C27 126(3) . . ?
N4 C23 C22 125(2) . . ?
N4 C23 C24 119.1(18) . . ?
C22 C23 C24 115(2) . . ?
O2 C24 C23 119.2(15) . . ?
O2 C24 C25 118(3) . . ?
C23 C24 C25 123(2) . . ?
C26 C25 C24 116(2) . . ?
C26 C25 H25 122.1 . . ?
C24 C25 H25 122.1 . . ?
C25 C26 C27 125(2) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C22 C27 C26 115(3) . . ?
C22 C27 H27 122.4 . . ?
C26 C27 H27 122.4 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 N1 C1 119.9(11) . . ?
C7 N1 Cu1 111.0(9) . . ?
C1 N1 Cu1 128.9(6) . . ?
C8 N2 C12 132.5(18) . . ?
C8 N2 Cu1 108.2(8) . . ?
C12 N2 Cu1 119.2(16) . . ?
C18 N3 C2 117.2(12) . . ?
C18 N3 Cu1 111.9(10) . 6_556 ?
C2 N3 Cu1 130.9(7) . 6_556 ?
C19 N4 C23 122.5(18) . . ?
C19 N4 Cu1 107.6(10) . 6_556 ?
C23 N4 Cu1 127.6(15) . 6_556 ?
C13 O1 C17 121.0(19) . . ?
C13 O1 Cu1 107.2(17) . . ?
C17 O1 Cu1 131.7(18) . . ?
C28 O2 C24 124.7(18) . . ?
O6 Cl1 O4 110(3) . . ?
O6 Cl1 O5 109(3) . . ?
O4 Cl1 O5 83(2) . . ?
O6 Cl1 O3 128(2) . . ?
O4 Cl1 O3 121(2) . . ?
O5 Cl1 O3 85.5(19) . . ?
Cl1 O4 O5 51.4(14) . . ?
Cl1 O5 O4 45(2) . . ?
N3 Cu1 N1 122.9(3) 6_556 . ?
N3 Cu1 N2 127.7(4) 6_556 . ?
N1 Cu1 N2 81.3(6) . . ?
N3 Cu1 N4 79.0(6) 6_556 6_556 ?
N1 Cu1 N4 110.7(4) . 6_556 ?
N2 Cu1 N4 139.9(6) . 6_556 ?
N3 Cu1 O1 77.7(6) 6_556 . ?
N1 Cu1 O1 150.8(7) . . ?
N2 Cu1 O1 69.5(8) . . ?
N4 Cu1 O1 92.5(5) 6_556 . ?
N3 Cu1 O2 142.0(5) 6_556 6_556 ?
N1 Cu1 O2 83.7(3) . 6_556 ?
N2 Cu1 O2 78.9(5) . 6_556 ?
N4 Cu1 O2 65.4(6) 6_556 6_556 ?
O1 Cu1 O2 90.6(4) . 6_556 ?

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
N1 C1 C2 N3 -62.8(11) . . . . ?
C6 C1 C2 N3 176.9(8) . . . . ?
N1 C1 C2 C3 171.2(11) . . . . ?
C6 C1 C2 C3 50.9(14) . . . . ?
N3 C2 C3 C4 -178.7(14) . . . . ?
C1 C2 C3 C4 -55(2) . . . . ?
C2 C3 C4 C5 59(2) . . . . ?
C3 C4 C5 C6 -58.7(18) . . . . ?
N1 C1 C6 C5 -176.4(10) . . . . ?
C2 C1 C6 C5 -53.1(12) . . . . ?
C4 C5 C6 C1 56.1(16) . . . . ?
N1 C7 C8 N2 0.7(14) . . . . ?
N1 C7 C8 C9 -174.8(9) . . . . ?
N2 C8 C9 C10 -0.8(12) . . . . ?
C7 C8 C9 C10 174.9(13) . . . . ?
C8 C9 C10 C11 3(3) . . . . ?
C9 C10 C11 C12 -4(4) . . . . ?
C9 C10 C11 C16 -178.1(18) . . . . ?
C10 C11 C12 C13 -178(2) . . . . ?
C16 C11 C12 C13 -4(4) . . . . ?
C10 C11 C12 N2 2(3) . . . . ?
C16 C11 C12 N2 176(2) . . . . ?
C11 C12 C13 O1 -176(2) . . . . ?
N2 C12 C13 O1 5(3) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
N2 C12 C13 C14 179.2(14) . . . . ?
O1 C13 C14 C15 179(2) . . . . ?
C12 C13 C14 C15 4(3) . . . . ?
C13 C14 C15 C16 -5(6) . . . . ?
C14 C15 C16 C11 1(6) . . . . ?
C12 C11 C16 C15 4(4) . . . . ?
C10 C11 C16 C15 178(2) . . . . ?
N3 C18 C19 N4 -11.1(17) . . . . ?
N3 C18 C19 C20 168.4(11) . . . . ?
C18 C19 C20 C21 -178.6(16) . . . . ?
N4 C19 C20 C21 1.0(14) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C23 -1(4) . . . . ?
C20 C21 C22 C27 -177.3(18) . . . . ?
C21 C22 C23 N4 2(3) . . . . ?
C27 C22 C23 N4 178.2(18) . . . . ?
C21 C22 C23 C24 180(2) . . . . ?
C27 C22 C23 C24 -5(3) . . . . ?
N4 C23 C24 O2 -3(2) . . . . ?
C22 C23 C24 O2 179.7(14) . . . . ?
N4 C23 C24 C25 -176.4(14) . . . . ?
C22 C23 C24 C25 6(3) . . . . ?
O2 C24 C25 C26 179.6(19) . . . . ?
C23 C24 C25 C26 -7(3) . . . . ?
C24 C25 C26 C27 6(4) . . . . ?
C21 C22 C27 C26 179(3) . . . . ?
C23 C22 C27 C26 4(4) . . . . ?
C25 C26 C27 C22 -4(4) . . . . ?
C8 C7 N1 C1 173.0(9) . . . . ?
C8 C7 N1 Cu1 -2.3(13) . . . . ?
C2 C1 N1 C7 166.4(10) . . . . ?
C6 C1 N1 C7 -72.4(12) . . . . ?
C2 C1 N1 Cu1 -19.2(13) . . . . ?
C6 C1 N1 Cu1 102.0(8) . . . . ?
C7 C8 N2 C12 -176.9(12) . . . . ?
C9 C8 N2 C12 -0.7(11) . . . . ?
C7 C8 N2 Cu1 1.2(9) . . . . ?
C9 C8 N2 Cu1 177.4(7) . . . . ?
C11 C12 N2 C8 0(2) . . . . ?
C13 C12 N2 C8 179.8(13) . . . . ?
C11 C12 N2 Cu1 -177.8(14) . . . . ?
C13 C12 N2 Cu1 2(2) . . . . ?
C19 C18 N3 C2 -178.9(10) . . . . ?
C19 C18 N3 Cu1 -0.8(16) . . . 6_556 ?
C1 C2 N3 C18 -178.9(10) . . . . ?
C3 C2 N3 C18 -53.5(15) . . . . ?
C1 C2 N3 Cu1 3.5(12) . . . 6_556 ?
C3 C2 N3 Cu1 128.8(11) . . . 6_556 ?
C18 C19 N4 C23 179.6(12) . . . . ?
C20 C19 N4 C23 -0.1(10) . . . . ?
C18 C19 N4 Cu1 15.6(9) . . . 6_556 ?
C20 C19 N4 Cu1 -164.0(7) . . . 6_556 ?
C22 C23 N4 C19 -2(2) . . . . ?
C24 C23 N4 C19 -178.8(12) . . . . ?
C22 C23 N4 Cu1 158.7(14) . . . 6_556 ?
C24 C23 N4 Cu1 -18(2) . . . 6_556 ?
C14 C13 O1 C17 -1(3) . . . . ?
C12 C13 O1 C17 173.0(17) . . . . ?
C14 C13 O1 Cu1 178.9(15) . . . . ?
C12 C13 O1 Cu1 -7(2) . . . . ?
C23 C24 O2 C28 -178.8(18) . . . . ?
C25 C24 O2 C28 -5(3) . . . . ?
O6 Cl1 O4 O5 -107(3) . . . . ?
O3 Cl1 O4 O5 81(3) . . . . ?
O6 Cl1 O5 O4 109(3) . . . . ?
O3 Cl1 O5 O4 -122(2) . . . . ?
C7 N1 Cu1 N3 -127.4(7) . . . 6_556 ?
C1 N1 Cu1 N3 57.9(8) . . . 6_556 ?
C7 N1 Cu1 N2 2.2(7) . . . . ?
C1 N1 Cu1 N2 -172.5(8) . . . . ?
C7 N1 Cu1 N4 142.5(9) . . . 6_556 ?
C1 N1 Cu1 N4 -32.2(10) . . . 6_556 ?
C7 N1 Cu1 O1 2.0(11) . . . . ?
C1 N1 Cu1 O1 -172.7(8) . . . . ?
C7 N1 Cu1 O2 81.9(8) . . . 6_556 ?
C1 N1 Cu1 O2 -92.9(8) . . . 6_556 ?
C8 N2 Cu1 N3 123.4(6) . . . 6_556 ?
C12 N2 Cu1 N3 -58.2(10) . . . 6_556 ?
C8 N2 Cu1 N1 -1.8(5) . . . . ?
C12 N2 Cu1 N1 176.6(9) . . . . ?
C8 N2 Cu1 N4 -113.8(8) . . . 6_556 ?
C12 N2 Cu1 N4 64.6(12) . . . 6_556 ?
C8 N2 Cu1 O1 178.1(6) . . . . ?
C12 N2 Cu1 O1 -3.5(8) . . . . ?
C8 N2 Cu1 O2 -87.0(6) . . . 6_556 ?
C12 N2 Cu1 O2 91.4(9) . . . 6_556 ?
C13 O1 Cu1 N3 144.5(15) . . . 6_556 ?
C17 O1 Cu1 N3 -35.4(14) . . . 6_556 ?
C13 O1 Cu1 N1 6.1(19) . . . . ?
C17 O1 Cu1 N1 -173.8(12) . . . . ?
C13 O1 Cu1 N2 5.9(14) . . . . ?
C17 O1 Cu1 N2 -174.0(15) . . . . ?
C13 O1 Cu1 N4 -137.4(15) . . . 6_556 ?
C17 O1 Cu1 N4 42.7(16) . . . 6_556 ?
C13 O1 Cu1 O2 -72.0(15) . . . 6_556 ?
C17 O1 Cu1 O2 108.1(15) . . . 6_556 ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.092

#===END

data_cu_l3
_database_code_depnum_ccdc_archive 'CCDC 641165'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
bis(mu2-R,R-N,N'-(2-methyl-8-buthoxyquinoline)-1,2-trans-cyclohexanedi-imine)
-di-copper(i) diperchlorate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H80 Cu2 N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C68 H80 Cl2 Cu2 N8 O12'
_chemical_formula_weight         1399.40
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I 2 2 2'
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_Int_Tables_number      23

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   13.8593(16)
_cell_length_b                   12.1710(19)
_cell_length_c                   20.914(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3527.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      8
_cell_measurement_theta_max      16

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark violet'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   
'North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 CAD4'
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         3
_diffrn_standards_interval_time  250
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6568
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         29.98
_reflns_number_total             5147
_reflns_number_gt                2479
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against 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 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/[\s^2^(Fo^2^)+(0.0820P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         5147
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1776
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63569(5) 0.5000 0.5000 0.0596(2) Uani 1 2 d S . .
C1 C 0.5119(6) 0.4393(4) 0.37622(18) 0.0727(14) Uani 1 1 d . . .
H1 H 0.4513 0.3977 0.3766 0.087 Uiso 1 1 calc R . .
C2 C 0.5689(5) 0.4074(7) 0.3162(2) 0.122(3) Uani 1 1 d . . .
H2A H 0.5812 0.3290 0.3163 0.147 Uiso 1 1 calc R . .
H2B H 0.6304 0.4453 0.3160 0.147 Uiso 1 1 calc R . .
C3 C 0.5110(8) 0.4387(7) 0.2563(2) 0.182(5) Uani 1 1 d . . .
H3A H 0.5476 0.4199 0.2183 0.218 Uiso 1 1 calc R . .
H3B H 0.4510 0.3975 0.2554 0.218 Uiso 1 1 calc R . .
C4 C 0.5797(4) 0.3075(4) 0.4432(2) 0.0708(13) Uani 1 1 d . . .
H4 H 0.5527 0.2558 0.4158 0.085 Uiso 1 1 calc R . .
C5 C 0.6369(3) 0.2720(3) 0.5003(3) 0.0709(10) Uani 1 1 d . . .
C6 C 0.6378(4) 0.1618(4) 0.5175(3) 0.098(2) Uani 1 1 d . . .
H6 H 0.6087 0.1087 0.4919 0.118 Uiso 1 1 calc R . .
C7 C 0.6823(6) 0.1348(6) 0.5723(5) 0.122(3) Uani 1 1 d . . .
H7 H 0.6816 0.0623 0.5864 0.147 Uiso 1 1 calc R . .
C8 C 0.7301(6) 0.2159(7) 0.6087(4) 0.117(3) Uani 1 1 d . . .
C9 C 0.7328(4) 0.3236(5) 0.5853(3) 0.0779(15) Uani 1 1 d . . .
C10 C 0.7846(5) 0.4058(7) 0.6179(3) 0.098(2) Uani 1 1 d . . .
C11 C 0.8273(6) 0.3793(10) 0.6739(4) 0.140(3) Uani 1 1 d . . .
H11 H 0.8618 0.4325 0.6962 0.168 Uiso 1 1 calc R . .
C12 C 0.8206(10) 0.2749(12) 0.6983(5) 0.190(5) Uani 1 1 d . . .
H12 H 0.8509 0.2603 0.7370 0.228 Uiso 1 1 calc R . .
C13 C 0.7730(8) 0.1932(10) 0.6698(5) 0.162(4) Uani 1 1 d . . .
H13 H 0.7680 0.1243 0.6887 0.195 Uiso 1 1 calc R . .
C14 C 0.8495(9) 0.5861(10) 0.6208(6) 0.183(5) Uani 1 1 d . . .
H14A H 0.8196 0.6096 0.6605 0.220 Uiso 1 1 calc R . .
H14B H 0.9114 0.5536 0.6313 0.220 Uiso 1 1 calc R . .
C15 C 0.8642(13) 0.6753(12) 0.5831(9) 0.314(12) Uani 1 1 d . . .
H15A H 0.8021 0.7019 0.5683 0.377 Uiso 1 1 calc R . .
H15B H 0.9007 0.6527 0.5458 0.377 Uiso 1 1 calc R . .
C16 C 0.913(2) 0.7612(16) 0.6126(12) 0.43(2) Uani 1 1 d . . .
H16A H 0.8921 0.7651 0.6569 0.511 Uiso 1 1 calc R . .
H16B H 0.9812 0.7453 0.6123 0.511 Uiso 1 1 calc R . .
C17 C 0.898(2) 0.860(2) 0.5850(14) 0.49(3) Uani 1 1 d . . .
H17A H 0.9459 0.9110 0.6001 0.735 Uiso 1 1 calc R . .
H17B H 0.8350 0.8866 0.5960 0.735 Uiso 1 1 calc R . .
H17C H 0.9031 0.8530 0.5395 0.735 Uiso 1 1 calc R . .
N1 N 0.5688(3) 0.4080(3) 0.43303(16) 0.0595(9) Uani 1 1 d . . .
N2 N 0.6830(3) 0.3511(3) 0.53018(18) 0.0641(10) Uani 1 1 d . . .
O1 O 0.7896(3) 0.5041(7) 0.5913(2) 0.1149(14) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.0000 0.32093(11) 0.1229(8) Uani 1 2 d S . .
O2 O 0.4447(7) 0.0669(7) 0.2860(4) 0.240(4) Uani 1 1 d . . .
O3 O 0.4471(7) -0.0628(7) 0.3581(5) 0.284(6) 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
Cu1 0.0787(5) 0.0540(4) 0.0461(3) 0.0033(5) 0.000 0.000
C1 0.075(4) 0.107(3) 0.0366(16) -0.0162(18) -0.005(3) 0.020(3)
C2 0.126(5) 0.205(8) 0.036(2) -0.016(3) 0.000(3) 0.078(6)
C3 0.169(7) 0.339(15) 0.037(2) -0.037(4) -0.014(4) 0.123(10)
C4 0.083(3) 0.069(3) 0.061(3) -0.018(2) -0.003(3) 0.003(3)
C5 0.081(3) 0.0522(19) 0.079(2) 0.002(4) -0.008(5) 0.011(2)
C6 0.109(4) 0.056(3) 0.130(6) 0.007(3) -0.004(4) 0.014(3)
C7 0.136(6) 0.070(4) 0.161(7) 0.042(5) 0.004(6) 0.015(4)
C8 0.116(6) 0.112(6) 0.123(6) 0.051(5) -0.012(4) 0.029(5)
C9 0.089(4) 0.076(4) 0.068(3) 0.014(3) -0.014(3) 0.017(3)
C10 0.105(5) 0.111(6) 0.077(4) -0.001(4) -0.031(3) 0.020(4)
C11 0.146(7) 0.170(9) 0.103(5) 0.013(6) -0.065(5) 0.028(6)
C12 0.238(13) 0.193(12) 0.140(9) 0.050(9) -0.095(9) 0.049(11)
C13 0.191(10) 0.154(10) 0.141(8) 0.069(8) -0.047(7) 0.037(8)
C14 0.209(12) 0.157(10) 0.184(11) -0.023(9) -0.090(10) -0.057(10)
C15 0.39(2) 0.172(12) 0.38(2) 0.078(14) -0.27(2) -0.144(14)
C16 0.55(4) 0.30(3) 0.42(3) 0.13(2) -0.33(3) -0.26(3)
C17 0.66(6) 0.34(3) 0.47(4) 0.05(3) -0.29(4) -0.28(4)
N1 0.066(2) 0.068(3) 0.0449(18) -0.0052(16) -0.0009(16) 0.010(2)
N2 0.072(2) 0.063(2) 0.057(2) 0.0062(18) -0.0042(19) 0.006(2)
O1 0.131(3) 0.100(3) 0.114(3) -0.006(5) -0.059(2) -0.010(5)
Cl1 0.160(2) 0.1331(18) 0.0753(11) 0.000 0.000 0.010(3)
O2 0.311(11) 0.232(9) 0.175(7) 0.051(6) -0.048(7) 0.069(7)
O3 0.341(13) 0.214(9) 0.297(10) 0.119(8) 0.188(10) 0.055(7)

_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
Cu1 N1 2.019(4) . ?
Cu1 N1 2.019(4) 3_566 ?
Cu1 N2 2.028(4) . ?
Cu1 N2 2.028(4) 3_566 ?
C1 N1 1.476(6) . ?
C1 C1 1.515(10) 2_665 ?
C1 C2 1.533(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.536(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C3 1.524(16) 2_665 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.250(6) . ?
C4 C5 1.497(8) . ?
C4 H4 0.9300 . ?
C5 N2 1.314(6) . ?
C5 C6 1.388(7) . ?
C6 C7 1.344(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.412(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(9) . ?
C8 C13 1.435(12) . ?
C9 N2 1.384(6) . ?
C9 C10 1.408(9) . ?
C10 O1 1.322(11) . ?
C10 C11 1.351(9) . ?
C11 C12 1.372(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.334(14) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.357(16) . ?
C14 O1 1.437(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.387(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.35(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Cl1 O3 1.315(7) 2_655 ?
Cl1 O3 1.315(7) . ?
Cl1 O2 1.336(8) 2_655 ?
Cl1 O2 1.336(8) . ?

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 Cu1 N1 125.3(2) . 3_566 ?
N1 Cu1 N2 82.45(16) . . ?
N1 Cu1 N2 115.36(15) 3_566 . ?
N1 Cu1 N2 115.36(15) . 3_566 ?
N1 Cu1 N2 82.45(16) 3_566 3_566 ?
N2 Cu1 N2 142.3(2) . 3_566 ?
N1 C1 C1 111.6(4) . 2_665 ?
N1 C1 C2 108.6(5) . . ?
C1 C1 C2 111.0(5) 2_665 . ?
N1 C1 H1 108.5 . . ?
C1 C1 H1 108.5 2_665 . ?
C2 C1 H1 108.5 . . ?
C1 C2 C3 109.7(5) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C3 C2 110.3(8) 2_665 . ?
C3 C3 H3A 109.6 2_665 . ?
C2 C3 H3A 109.6 . . ?
C3 C3 H3B 109.6 2_665 . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C5 118.8(4) . . ?
N1 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N2 C5 C6 125.5(6) . . ?
N2 C5 C4 115.2(4) . . ?
C6 C5 C4 119.3(5) . . ?
C7 C6 C5 117.5(7) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C6 C7 C8 120.3(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 118.6(6) . . ?
C9 C8 C13 118.8(9) . . ?
C7 C8 C13 122.6(8) . . ?
N2 C9 C8 120.3(6) . . ?
N2 C9 C10 119.1(5) . . ?
C8 C9 C10 120.6(6) . . ?
O1 C10 C11 123.9(8) . . ?
O1 C10 C9 117.8(5) . . ?
C11 C10 C9 118.3(8) . . ?
C10 C11 C12 120.9(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 124.0(9) . . ?
C13 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
C12 C13 C8 117.3(9) . . ?
C12 C13 H13 121.4 . . ?
C8 C13 H13 121.4 . . ?
C15 C14 O1 113.1(10) . . ?
C15 C14 H14A 109.0 . . ?
O1 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
O1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 114.6(15) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 114.2(19) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 N1 C1 117.0(4) . . ?
C4 N1 Cu1 111.7(3) . . ?
C1 N1 Cu1 131.4(3) . . ?
C5 N2 C9 117.5(5) . . ?
C5 N2 Cu1 110.5(3) . . ?
C9 N2 Cu1 129.5(4) . . ?
C10 O1 C14 118.6(6) . . ?
O3 Cl1 O3 107.5(10) 2_655 . ?
O3 Cl1 O2 111.0(5) 2_655 2_655 ?
O3 Cl1 O2 106.8(5) . 2_655 ?
O3 Cl1 O2 106.8(5) 2_655 . ?
O3 Cl1 O2 111.0(5) . . ?
O2 Cl1 O2 113.7(8) 2_655 . ?

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
N1 C1 C2 C3 179.7(7) . . . . ?
C1 C1 C2 C3 -57.3(10) 2_665 . . . ?
C1 C2 C3 C3 58.1(13) . . . 2_665 ?
N1 C4 C5 N2 -9.4(7) . . . . ?
N1 C4 C5 C6 170.6(5) . . . . ?
N2 C5 C6 C7 6.2(9) . . . . ?
C4 C5 C6 C7 -173.8(6) . . . . ?
C5 C6 C7 C8 -3.1(11) . . . . ?
C6 C7 C8 C9 -2.2(12) . . . . ?
C6 C7 C8 C13 175.6(8) . . . . ?
C7 C8 C9 N2 5.0(11) . . . . ?
C13 C8 C9 N2 -172.9(7) . . . . ?
C7 C8 C9 C10 -176.1(7) . . . . ?
C13 C8 C9 C10 6.0(11) . . . . ?
N2 C9 C10 O1 -5.3(9) . . . . ?
C8 C9 C10 O1 175.8(6) . . . . ?
N2 C9 C10 C11 175.6(7) . . . . ?
C8 C9 C10 C11 -3.3(10) . . . . ?
O1 C10 C11 C12 -178.9(10) . . . . ?
C9 C10 C11 C12 0.1(14) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C8 3(2) . . . . ?
C9 C8 C13 C12 -5.6(16) . . . . ?
C7 C8 C13 C12 176.6(11) . . . . ?
O1 C14 C15 C16 173(2) . . . . ?
C14 C15 C16 C17 -158(3) . . . . ?
C5 C4 N1 C1 180.0(4) . . . . ?
C5 C4 N1 Cu1 0.3(6) . . . . ?
C1 C1 N1 C4 169.2(6) 2_665 . . . ?
C2 C1 N1 C4 -68.1(8) . . . . ?
C1 C1 N1 Cu1 -11.1(10) 2_665 . . . ?
C2 C1 N1 Cu1 111.5(5) . . . . ?
N1 Cu1 N1 C4 -110.6(4) 3_566 . . . ?
N2 Cu1 N1 C4 5.2(4) . . . . ?
N2 Cu1 N1 C4 150.3(4) 3_566 . . . ?
N1 Cu1 N1 C1 69.7(5) 3_566 . . . ?
N2 Cu1 N1 C1 -174.4(5) . . . . ?
N2 Cu1 N1 C1 -29.3(5) 3_566 . . . ?
C6 C5 N2 C9 -3.4(8) . . . . ?
C4 C5 N2 C9 176.6(4) . . . . ?
C6 C5 N2 Cu1 -167.1(5) . . . . ?
C4 C5 N2 Cu1 12.9(5) . . . . ?
C8 C9 N2 C5 -2.4(8) . . . . ?
C10 C9 N2 C5 178.7(5) . . . . ?
C8 C9 N2 Cu1 157.6(5) . . . . ?
C10 C9 N2 Cu1 -21.3(8) . . . . ?
N1 Cu1 N2 C5 -10.2(4) . . . . ?
N1 Cu1 N2 C5 115.5(4) 3_566 . . . ?
N2 Cu1 N2 C5 -132.5(4) 3_566 . . . ?
N1 Cu1 N2 C9 -171.3(5) . . . . ?
N1 Cu1 N2 C9 -45.7(5) 3_566 . . . ?
N2 Cu1 N2 C9 66.4(4) 3_566 . . . ?
C11 C10 O1 C14 4.7(13) . . . . ?
C9 C10 O1 C14 -174.3(8) . . . . ?
C15 C14 O1 C10 167.7(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.055