#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:22:36 +0100 (vie 25 de mar de 2016) $
#$Revision: 180075 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7052162
loop_
_publ_author_name
'Pallavicini, Piersandro'
'Boiocchi, Massimo'
'Dacarro, Giacomo'
'Mangano, Carlo'
_publ_section_title
;
 Enhanced kinetic inertness in the electrochemical interconversion of
 Cu(i) double helical to Cu(ii) monomeric complexes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              927
_journal_paper_doi               10.1039/b700488e
_journal_volume                  31
_journal_year                    2007
_chemical_absolute_configuration ad
_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_name_common
;
bis(mu2-R,R-N,N'-(2-methyl-8-methoxyquinoline)-1,2-trans-cyclohexanedi-imine)
-di-copper(i) diperchlorate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   14.1796(13)
_cell_length_b                   14.1796(13)
_cell_length_c                   25.007(2)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     4354.3(7)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25689
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1821P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2429
_refine_ls_wR_factor_ref         0.2853
_reflns_number_gt                2406
_reflns_number_total             4869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700488e.txt
_cod_data_source_block           cu_l2
_cod_database_code               7052162
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'
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_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'
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_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_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 ?
