#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100147.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_1100147
loop_
_publ_author_name
 'Carballo, Rosa'
 'Vazquez-Lopez, Ezequiel M.'
 'Garcia-Martinez, Emilia'
  'Covelo, Berta'
  'Castineiras, Alfonso'
_journal_name_full      'Z. Anorg. Allg. Chem.'
_journal_volume         628
_journal_page_first     907
_journal_page_last      908
_journal_year           2002
_publ_section_title
;
 'An X-Ray Study of the Crystal Structure of a new stepped-
  cubane tetranuclear copper(II) compound, [Cu~4~(\m~2~-OH)
  ~2~(\m~3~-OH)~2~Cl~2~(bipy)~4~]Cl~2~.6H~2~O'
;
_chemical_name_systematic
;
 'Tetrakis(2,2'-bipyridine-N,N')-dichloro-bis(mu!3$-hydroxo)
  -bis(mu!2$-hydroxo)-tetracopper(II) dichloride hexahydrate'
;
_chemical_formula_sum  'C40 H48 Cl4 Cu4 N8 O10'
_chemical_formula_weight          1196.82
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'
 '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            Triclinic
_symmetry_space_group_name_H-M    P-1
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a                    9.2608(10)
_cell_length_b                    10.3755(11)
_cell_length_c                    12.9865(14)
_cell_angle_alpha                 85.760(2)
_cell_angle_beta                  75.915(2)
_cell_angle_gamma                 73.000(2)
_cell_volume                      1157.4(2)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        prism
_exptl_crystal_colour             blue
_exptl_crystal_size_max           .23
_exptl_crystal_size_mid           .05
_exptl_crystal_size_min           .04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.717
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              608
_exptl_absorpt_coefficient_mu     2.108
_exptl_absorpt_correction_type    multiscan
_exptl_absorpt_correction_T_min   0.78607
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_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   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             6967
_diffrn_reflns_av_R_equivalents   0.0477
_diffrn_reflns_av_sigmaI/netI     0.1699
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.62
_diffrn_reflns_theta_max          28.04
_reflns_number_total              4866
_reflns_number_gt                 2359
_reflns_threshold_expression      >2sigma(I)
_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^)+(0.0222P)^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, H of hydroxo ligands, difmap'
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4866
_refine_ls_number_parameters      300
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1255
_refine_ls_R_factor_gt            0.0529
_refine_ls_wR_factor_ref          0.1055
_refine_ls_wR_factor_gt           0.0908
_refine_ls_goodness_of_fit_ref    0.832
_refine_ls_restrained_S_all       0.832
_refine_ls_shift/su_max           0.053
_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
Cu2 Cu 0.04423(9) 0.05488(7) 0.27590(6) 0.0298(2) Uani 1 1 d . . .
Cu1 Cu 0.13968(8) 0.06569(7) 0.47418(5) 0.0277(2) Uani 1 1 d . . .
O1 O 0.0516(4) 0.1864(4) 0.3712(3) 0.0298(10) Uani 1 1 d . . .
O2 O 0.0850(4) -0.0634(4) 0.3984(3) 0.0255(10) Uani 1 1 d . . .
N1 N 0.2027(5) 0.1969(4) 0.5454(4) 0.0258(12) Uani 1 1 d . . .
N2 N 0.2814(5) -0.0632(4) 0.5542(4) 0.0267(12) Uani 1 1 d . . .
C1 C 0.1513(7) 0.3310(6) 0.5379(5) 0.0373(17) Uani 1 1 d . . .
H1 H 0.0764 0.3689 0.4994 0.045 Uiso 1 1 calc R . .
C2 C 0.2081(8) 0.4156(7) 0.5869(5) 0.0424(18) Uani 1 1 d . . .
H2 H 0.1697 0.5087 0.5824 0.051 Uiso 1 1 calc R . .
C3 C 0.3198(8) 0.3597(7) 0.6410(5) 0.0451(19) Uani 1 1 d . . .
H3 H 0.3618 0.4144 0.6713 0.054 Uiso 1 1 calc R . .
C4 C 0.3710(7) 0.2211(6) 0.6508(5) 0.0369(17) Uani 1 1 d . . .
H4 H 0.4451 0.1818 0.6896 0.044 Uiso 1 1 calc R . .
C5 C 0.3104(7) 0.1420(6) 0.6024(4) 0.0279(15) Uani 1 1 d . . .
C6 C 0.3551(7) -0.0060(6) 0.6095(5) 0.0277(15) Uani 1 1 d . . .
C7 C 0.4589(7) -0.0814(6) 0.6642(5) 0.0368(17) Uani 1 1 d . . .
H7 H 0.5068 -0.0395 0.7013 0.044 Uiso 1 1 calc R . .
C8 C 0.4933(7) -0.2211(7) 0.6644(5) 0.0434(19) Uani 1 1 d . . .
H8 H 0.5635 -0.2739 0.7018 0.052 Uiso 1 1 calc R . .
C9 C 0.4217(7) -0.2789(6) 0.6084(5) 0.0418(18) Uani 1 1 d . . .
H9 H 0.4450 -0.3723 0.6056 0.050 Uiso 1 1 calc R . .
C10 C 0.3156(7) -0.1993(6) 0.5562(5) 0.0369(17) Uani 1 1 d . . .
H10 H 0.2649 -0.2404 0.5208 0.044 Uiso 1 1 calc R . .
N3 N -0.0179(5) -0.0738(5) 0.1979(4) 0.0282(13) Uani 1 1 d . . .
N4 N -0.0854(5) 0.1869(5) 0.1882(4) 0.0276(12) Uani 1 1 d . . .
C11 C 0.0295(7) -0.2102(6) 0.2055(4) 0.0339(16) Uani 1 1 d . . .
H11 H 0.0969 -0.2499 0.2489 0.041 Uiso 1 1 calc R . .
C12 C -0.0197(7) -0.2911(6) 0.1504(5) 0.0382(17) Uani 1 1 d . . .
H12 H 0.0147 -0.3843 0.1566 0.046 Uiso 1 1 calc R . .
C13 C -0.1182(8) -0.2344(6) 0.0872(5) 0.0435(18) Uani 1 1 d . . .
H13 H -0.1526 -0.2884 0.0502 0.052 Uiso 1 1 calc R . .
C14 C -0.1682(7) -0.0937(6) 0.0778(5) 0.0385(17) Uani 1 1 d . . .
H14 H -0.2357 -0.0528 0.0347 0.046 Uiso 1 1 calc R . .
C15 C -0.1145(7) -0.0175(6) 0.1344(5) 0.0286(15) Uani 1 1 d . . .
C16 C -0.1544(7) 0.1325(6) 0.1298(5) 0.0281(15) Uani 1 1 d . . .
C17 C -0.2548(7) 0.2086(6) 0.0722(5) 0.0413(17) Uani 1 1 d . . .
H17 H -0.3021 0.1681 0.0337 0.050 Uiso 1 1 calc R . .
C18 C -0.2846(8) 0.3485(7) 0.0725(5) 0.052(2) Uani 1 1 d . . .
H18 H -0.3511 0.4030 0.0333 0.062 Uiso 1 1 calc R . .
C19 C -0.2143(8) 0.4039(7) 0.1316(5) 0.0475(19) Uani 1 1 d . . .
H19 H -0.2332 0.4968 0.1342 0.057 Uiso 1 1 calc R . .
C20 C -0.1163(7) 0.3203(6) 0.1863(5) 0.0372(17) Uani 1 1 d . . .
H20 H -0.0676 0.3590 0.2251 0.045 Uiso 1 1 calc R . .
Cl2 Cl 0.3053(2) -0.38930(16) 0.34869(14) 0.0512(5) Uani 1 1 d . . .
Cl1 Cl 0.3214(2) 0.00890(17) 0.16049(13) 0.0501(5) Uani 1 1 d . . .
O3 O 0.1603(5) 0.4127(4) 0.2676(3) 0.0508(13) Uani 1 1 d . . .
O4 O 0.3312(6) 0.3023(5) 0.0739(4) 0.0726(16) Uani 1 1 d . . .
O5 O 0.4795(6) 0.6981(5) 0.1270(4) 0.0766(17) Uani 1 1 d . . .
H100 H 0.1196 0.2472 0.3492 0.07(2) Uiso 1 1 d . . .
H200 H 0.1770 -0.1306 0.3838 0.030(17) Uiso 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
Cu2 0.0347(5) 0.0329(4) 0.0262(5) 0.0008(4) -0.0143(4) -0.0106(4)
Cu1 0.0309(5) 0.0303(4) 0.0261(5) -0.0010(4) -0.0131(4) -0.0096(4)
O1 0.037(3) 0.027(2) 0.034(3) 0.003(2) -0.020(2) -0.014(2)
O2 0.023(2) 0.033(2) 0.026(2) -0.0034(19) -0.0109(19) -0.011(2)
N1 0.026(3) 0.025(3) 0.029(3) -0.003(2) -0.011(2) -0.007(2)
N2 0.026(3) 0.028(3) 0.023(3) 0.001(2) -0.004(2) -0.004(2)
C1 0.039(4) 0.032(4) 0.039(4) -0.007(3) -0.008(3) -0.005(3)
C2 0.051(5) 0.040(4) 0.041(4) -0.011(4) -0.004(4) -0.022(4)
C3 0.050(5) 0.053(5) 0.042(5) -0.011(4) -0.008(4) -0.029(4)
C4 0.038(4) 0.045(4) 0.033(4) -0.005(3) -0.011(3) -0.018(3)
C5 0.027(4) 0.031(4) 0.021(4) -0.007(3) 0.003(3) -0.008(3)
C6 0.016(3) 0.045(4) 0.024(4) -0.007(3) -0.004(3) -0.010(3)
C7 0.029(4) 0.044(4) 0.035(4) -0.005(3) -0.008(3) -0.006(3)
C8 0.027(4) 0.065(5) 0.036(4) 0.010(4) -0.015(3) -0.006(4)
C9 0.035(4) 0.033(4) 0.046(5) 0.007(4) -0.006(4) 0.003(3)
C10 0.034(4) 0.039(4) 0.038(4) -0.004(3) -0.009(3) -0.010(3)
N3 0.028(3) 0.032(3) 0.025(3) -0.001(3) -0.006(3) -0.008(3)
N4 0.034(3) 0.027(3) 0.023(3) 0.000(2) -0.012(2) -0.005(2)
C11 0.039(4) 0.037(4) 0.022(4) 0.000(3) -0.008(3) -0.006(3)
C12 0.041(4) 0.032(4) 0.041(4) -0.007(3) -0.011(4) -0.006(3)
C13 0.058(5) 0.044(4) 0.043(4) -0.001(4) -0.028(4) -0.023(4)
C14 0.041(4) 0.050(4) 0.037(4) 0.004(4) -0.024(3) -0.020(4)
C15 0.018(4) 0.042(4) 0.024(4) 0.000(3) -0.002(3) -0.008(3)
C16 0.027(4) 0.035(4) 0.021(3) 0.004(3) -0.008(3) -0.007(3)
C17 0.044(4) 0.044(4) 0.046(4) 0.006(4) -0.027(4) -0.015(4)
C18 0.056(5) 0.044(5) 0.053(5) 0.012(4) -0.024(4) -0.006(4)
C19 0.059(5) 0.030(4) 0.057(5) -0.002(4) -0.028(4) -0.008(4)
C20 0.045(4) 0.034(4) 0.036(4) -0.002(3) -0.019(3) -0.008(3)
Cl2 0.0560(12) 0.0452(10) 0.0569(12) 0.0004(9) -0.0255(10) -0.0111(9)
Cl1 0.0427(11) 0.0675(12) 0.0437(11) -0.0009(9) -0.0115(9) -0.0197(10)
O3 0.053(3) 0.046(3) 0.056(3) 0.005(2) -0.015(3) -0.017(2)
O4 0.085(4) 0.075(3) 0.064(4) -0.013(3) -0.016(3) -0.031(3)
O5 0.086(4) 0.067(3) 0.056(4) 0.005(3) -0.004(3) -0.002(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
Cu2 O1 1.935(4) . ?
Cu2 O2 1.978(4) . ?
Cu2 N3 2.018(5) . ?
Cu2 N4 2.022(5) . ?
Cu2 Cl1 2.5650(18) . ?
Cu2 Cu1 2.9382(11) . ?
Cu2 Cu2 5.7525(15) 2_556 ?
Cu1 O1 1.926(4) . ?
Cu1 O2 1.962(4) . ?
Cu1 N1 1.991(5) . ?
Cu1 N2 2.006(5) . ?
Cu1 O2 2.327(4) 2_556 ?
Cu1 Cu1 3.1754(14) 2_556 ?
Cu1 Cu2 3.5992(10) 2_556 ?
O1 O2 2.527(5) . ?
O1 O3 2.931(5) . ?
O1 O2 3.274(5) 2_556 ?
O1 O1 5.076(7) 2_556 ?
O2 Cu1 2.327(4) 2_556 ?
O2 O2 2.906(7) 2_556 ?
O2 O1 3.274(5) 2_556 ?
O2 Cl1 3.497(4) . ?
N1 C1 1.336(7) . ?
N1 C5 1.354(7) . ?
N2 C10 1.353(7) . ?
N2 C6 1.369(7) . ?
C1 C2 1.403(8) . ?
C2 C3 1.358(9) . ?
C3 C4 1.383(8) . ?
C4 C5 1.379(8) . ?
C5 C6 1.471(8) . ?
C6 C7 1.361(8) . ?
C7 C8 1.390(8) . ?
C8 C9 1.364(8) . ?
C9 C10 1.369(8) . ?
N3 C15 1.343(7) . ?
N3 C11 1.357(7) . ?
N4 C20 1.329(7) . ?
N4 C16 1.347(7) . ?
C11 C12 1.376(7) . ?
C12 C13 1.354(8) . ?
C13 C14 1.402(8) . ?
C14 C15 1.380(8) . ?
C15 C16 1.491(8) . ?
C16 C17 1.367(8) . ?
C17 C18 1.396(8) . ?
C18 C19 1.367(9) . ?
C19 C20 1.358(8) . ?
Cl2 O4 8.809(6) 2 ?
Cl2 O1 10.527(4) 2 ?
Cl2 O5 11.280(5) 2_565 ?
Cl2 O2 11.387(4) 2 ?
Cl1 O5 3.141(5) 1_545 ?
Cl1 O4 3.185(5) . ?
Cl1 O3 6.748(4) 1_545 ?
O3 O4 2.751(6) . ?
O3 Cl2 3.124(5) 1_565 ?
O4 O5 2.766(6) 2_665 ?
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
O1 Cu2 O2 80.46(15) . . ?
O1 Cu2 N3 165.79(17) . . ?
O2 Cu2 N3 97.37(17) . . ?
O1 Cu2 N4 96.50(18) . . ?
O2 Cu2 N4 156.57(17) . . ?
N3 Cu2 N4 79.9(2) . . ?
O1 Cu2 Cl1 98.85(12) . . ?
O2 Cu2 Cl1 99.85(12) . . ?
N3 Cu2 Cl1 95.36(13) . . ?
N4 Cu2 Cl1 103.57(14) . . ?
O1 Cu2 Cu1 40.34(11) . . ?
O2 Cu2 Cu1 41.58(10) . . ?
N3 Cu2 Cu1 138.94(14) . . ?
N4 Cu2 Cu1 135.98(14) . . ?
Cl1 Cu2 Cu1 93.81(5) . . ?
O1 Cu2 Cu2 59.94(11) . 2_556 ?
O2 Cu2 Cu2 27.71(10) . 2_556 ?
N3 Cu2 Cu2 112.77(13) . 2_556 ?
N4 Cu2 Cu2 132.94(13) . 2_556 ?
Cl1 Cu2 Cu2 119.07(5) . 2_556 ?
Cu1 Cu2 Cu2 31.670(16) . 2_556 ?
O1 Cu1 O2 81.07(15) . . ?
O1 Cu1 N1 98.10(18) . . ?
O2 Cu1 N1 177.45(17) . . ?
O1 Cu1 N2 165.58(17) . . ?
O2 Cu1 N2 99.63(18) . . ?
N1 Cu1 N2 80.6(2) . . ?
O1 Cu1 O2 100.24(15) . 2_556 ?
O2 Cu1 O2 84.86(14) . 2_556 ?
N1 Cu1 O2 97.67(16) . 2_556 ?
N2 Cu1 O2 94.17(16) . 2_556 ?
O1 Cu1 Cu2 40.56(11) . . ?
O2 Cu1 Cu2 41.99(11) . . ?
N1 Cu1 Cu2 136.62(14) . . ?
N2 Cu1 Cu2 135.21(14) . . ?
O2 Cu1 Cu2 101.85(9) 2_556 . ?
O1 Cu1 Cu1 91.97(11) . 2_556 ?
O2 Cu1 Cu1 46.87(10) . 2_556 ?
N1 Cu1 Cu1 135.66(13) . 2_556 ?
N2 Cu1 Cu1 99.01(14) . 2_556 ?
O2 Cu1 Cu1 37.99(9) 2_556 2_556 ?
Cu2 Cu1 Cu1 72.01(3) . 2_556 ?
O1 Cu1 Cu2 130.58(11) . 2_556 ?
O2 Cu1 Cu2 90.21(10) . 2_556 ?
N1 Cu1 Cu2 92.15(13) . 2_556 ?
N2 Cu1 Cu2 63.82(12) . 2_556 ?
O2 Cu1 Cu2 30.35(9) 2_556 2_556 ?
Cu2 Cu1 Cu2 122.95(3) . 2_556 ?
Cu1 Cu1 Cu2 50.94(2) 2_556 2_556 ?
Cu1 O1 Cu2 99.10(16) . . ?
Cu1 O1 O2 50.09(12) . . ?
Cu2 O1 O2 50.52(11) . . ?
Cu1 O1 O3 125.90(19) . . ?
Cu2 O1 O3 115.22(17) . . ?
O2 O1 O3 151.26(19) . . ?
Cu1 O1 O2 44.38(10) . 2_556 ?
Cu2 O1 O2 100.89(15) . 2_556 ?
O2 O1 O2 58.45(14) . 2_556 ?
O3 O1 O2 143.83(17) . 2_556 ?
Cu1 O1 O1 38.70(7) . 2_556 ?
Cu2 O1 O1 78.77(12) . 2_556 ?
O2 O1 O1 33.34(9) . 2_556 ?
O3 O1 O1 163.18(18) . 2_556 ?
O2 O1 O1 25.11(7) 2_556 2_556 ?
Cu1 O2 Cu2 96.43(15) . . ?
Cu1 O2 Cu1 95.14(14) . 2_556 ?
Cu2 O2 Cu1 113.19(17) . 2_556 ?
Cu1 O2 O1 48.84(11) . . ?
Cu2 O2 O1 49.02(12) . . ?
Cu1 O2 O1 101.83(16) 2_556 . ?
Cu1 O2 O2 52.88(11) . 2_556 ?
Cu2 O2 O2 113.0(2) . 2_556 ?
Cu1 O2 O2 42.26(9) 2_556 2_556 ?
O1 O2 O2 73.73(16) . 2_556 ?
Cu1 O2 O1 88.41(14) . 2_556 ?
Cu2 O2 O1 148.57(18) . 2_556 ?
Cu1 O2 O1 35.38(8) 2_556 2_556 ?
O1 O2 O1 121.55(14) . 2_556 ?
O2 O2 O1 47.82(12) 2_556 2_556 ?
Cu1 O2 Cl1 90.56(12) . . ?
Cu2 O2 Cl1 46.28(8) . . ?
Cu1 O2 Cl1 159.32(15) 2_556 . ?
O1 O2 Cl1 67.49(11) . . ?
O2 O2 Cl1 139.08(18) 2_556 . ?
O1 O2 Cl1 165.09(15) 2_556 . ?
C1 N1 C5 119.3(5) . . ?
C1 N1 Cu1 125.3(5) . . ?
C5 N1 Cu1 115.4(4) . . ?
C10 N2 C6 117.1(6) . . ?
C10 N2 Cu1 127.3(4) . . ?
C6 N2 Cu1 115.6(4) . . ?
N1 C1 C2 121.3(7) . . ?
C3 C2 C1 119.1(6) . . ?
C2 C3 C4 119.8(7) . . ?
C5 C4 C3 119.0(7) . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 115.2(5) . . ?
C4 C5 C6 123.2(6) . . ?
C7 C6 N2 122.1(6) . . ?
C7 C6 C5 124.9(6) . . ?
N2 C6 C5 113.0(6) . . ?
C6 C7 C8 119.8(7) . . ?
C9 C8 C7 118.4(7) . . ?
C8 C9 C10 119.8(6) . . ?
N2 C10 C9 122.7(6) . . ?
C15 N3 C11 118.7(5) . . ?
C15 N3 Cu2 116.1(4) . . ?
C11 N3 Cu2 125.2(4) . . ?
C20 N4 C16 117.0(6) . . ?
C20 N4 Cu2 127.5(5) . . ?
C16 N4 Cu2 115.4(4) . . ?
N3 C11 C12 121.6(6) . . ?
C13 C12 C11 119.7(6) . . ?
C12 C13 C14 119.6(6) . . ?
C15 C14 C13 118.2(6) . . ?
N3 C15 C14 122.2(5) . . ?
N3 C15 C16 113.9(5) . . ?
C14 C15 C16 123.9(6) . . ?
N4 C16 C17 122.8(6) . . ?
N4 C16 C15 114.5(6) . . ?
C17 C16 C15 122.7(6) . . ?
C16 C17 C18 118.5(6) . . ?
C19 C18 C17 118.8(7) . . ?
C20 C19 C18 118.6(6) . . ?
N4 C20 C19 124.3(6) . . ?
O4 Cl2 O1 24.26(4) 2 2 ?
O4 Cl2 O5 32.08(4) 2 2_565 ?
O1 Cl2 O5 31.68(3) 2 2_565 ?
O4 Cl2 O2 31.04(3) 2 2 ?
O1 Cl2 O2 12.46(2) 2 2 ?
O5 Cl2 O2 23.68(3) 2_565 2 ?
Cu2 Cl1 O5 111.03(10) . 1_545 ?
Cu2 Cl1 O4 102.05(11) . . ?
O5 Cl1 O4 145.21(13) 1_545 . ?
Cu2 Cl1 O2 33.87(7) . . ?
O5 Cl1 O2 88.79(11) 1_545 . ?
O4 Cl1 O2 125.69(11) . . ?
Cu2 Cl1 O3 72.00(5) . 1_545 ?
O5 Cl1 O3 39.16(10) 1_545 1_545 ?
O4 Cl1 O3 164.95(11) . 1_545 ?
O2 Cl1 O3 56.18(7) . 1_545 ?
O4 O3 O1 101.30(17) . . ?
O4 O3 Cl2 112.31(16) . 1_565 ?
O1 O3 Cl2 131.62(17) . 1_565 ?
O3 O4 O5 155.0(2) . 2_665 ?
O3 O4 Cl1 90.64(15) . . ?
O5 O4 Cl1 113.50(18) 2_665 . ?
loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
O1 H100 O3  0.997(4) 2.032(4) 2.931(5) 148.9(2) .
O2 H200 Cl2  0.917(4) 2.6223(16) 3.415(4) 145.1(2) .
C7 H7 Cl1  0.93 2.76 3.646(7) 159.2 2_656
C10 H10 Cl2  0.93 2.70 3.490(7) 143.3 .
C11 H11 Cl2  0.93 2.61 3.531(7) 171.4 .
C14 H14 Cl1  0.93 2.80 3.657(7) 153.0 2
C20 H20 O3  0.93 2.52 3.391(8) 155.2 .
_diffrn_measured_fraction_theta_max    0.865
_diffrn_reflns_theta_full              28.04
_diffrn_measured_fraction_theta_full   0.865
_refine_diff_density_max    0.537
_refine_diff_density_min   -0.393
_refine_diff_density_rms    0.099