 
data_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C42 H52 Cl2 Cu2 N10 O14' 
_chemical_formula_weight          1118.92 
 
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            'Monoclinic'
_symmetry_space_group_name_H-M    'P2(1)/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                    16.254(3) 
_cell_length_b                    13.211(3) 
_cell_length_c                    11.776(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.40(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2399.4(8) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'Block' 
_exptl_crystal_colour             'Dark-blue'
_exptl_crystal_size_max           0.2 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.549 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1156 
_exptl_absorpt_coefficient_mu     1.074 
_exptl_absorpt_correction_type    'empirical(SADABS, Sheldrick 1996)'
_exptl_absorpt_correction_T_min   0.675607
_exptl_absorpt_correction_T_max   1.000000  
_exptl_absorpt_process_details    ? 
 
_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   'CCD area dtetector'  
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  '15x15 microns'
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             19695 
_diffrn_reflns_av_R_equivalents   0.0254 
_diffrn_reflns_av_sigmaI/netI     0.0420 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.03 
_diffrn_reflns_theta_max          33.50 
_reflns_number_total              8775 
_reflns_number_gt                 5742 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART (Bruker, 2000)'
_computing_cell_refinement        'SMART' 
_computing_data_reduction         'SAINT (Bruker, 2000)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1994)' 
_computing_publication_material   'SHELXTL (Siemens, 1994)'
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0910P)²+0.8121P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     CONSTR
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8775 
_refine_ls_number_parameters      325 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0924 
_refine_ls_R_factor_gt            0.0615 
_refine_ls_wR_factor_ref          0.1805 
_refine_ls_wR_factor_gt           0.1604 
_refine_ls_goodness_of_fit_ref    1.032 
_refine_ls_restrained_S_all       1.032 
_refine_ls_shift/su_max           0.000 
_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 0.017745(18) 0.43250(2) 0.30033(3) 0.04128(11) Uani 1 1 d . . . 
C1 C 0.18492(19) 0.4374(2) 0.2630(3) 0.0556(7) Uani 1 1 d . . . 
H1A H 0.1941 0.4911 0.3167 0.067 Uiso 1 1 calc R . . 
C2 C 0.24806(18) 0.4157(2) 0.2117(3) 0.0552(7) Uani 1 1 d . . . 
H2A H 0.2985 0.4542 0.2311 0.066 Uiso 1 1 calc R . . 
C3 C 0.23645(16) 0.33636(19) 0.1313(2) 0.0429(5) Uani 1 1 d . . . 
C4 C 0.16019(18) 0.2818(2) 0.1075(3) 0.0524(7) Uani 1 1 d . . . 
H4A H 0.1496 0.2276 0.0544 0.063 Uiso 1 1 calc R . . 
C5 C 0.10027(19) 0.3078(2) 0.1625(3) 0.0511(6) Uani 1 1 d . . . 
H5A H 0.0496 0.2698 0.1455 0.061 Uiso 1 1 calc R . . 
C6 C 0.30191(18) 0.31211(19) 0.0716(3) 0.0478(6) Uani 1 1 d . . . 
C7 C 0.35078(17) 0.3870(2) 0.0420(3) 0.0480(6) Uani 1 1 d . . . 
H7A H 0.3417 0.4541 0.0587 0.058 Uiso 1 1 calc R . . 
C8 C 0.41307(17) 0.36465(19) -0.0120(3) 0.0466(6) Uani 1 1 d . . . 
H8A H 0.4441 0.4166 -0.0330 0.056 Uiso 1 1 calc R . . 
C9 C 0.42911(18) 0.2654(2) -0.0347(3) 0.0493(6) Uani 1 1 d . . . 
C10 C 0.3787(3) 0.1905(2) -0.0088(5) 0.1033(18) Uani 1 1 d . . . 
H10A H 0.3872 0.1234 -0.0262 0.124 Uiso 1 1 calc R . . 
C11 C 0.3158(3) 0.2143(3) 0.0429(5) 0.1009(18) Uani 1 1 d . . . 
H11A H 0.2819 0.1627 0.0586 0.121 Uiso 1 1 calc R . . 
C12 C 0.50114(17) 0.23817(19) -0.0785(3) 0.0461(6) Uani 1 1 d . . . 
C13 C 0.62782(19) 0.2494(2) -0.1349(3) 0.0520(6) Uani 1 1 d . . . 
C14 C 0.60392(18) 0.1374(2) -0.1311(3) 0.0495(6) Uani 1 1 d . . . 
C15 C 0.7207(3) 0.2773(4) -0.0670(6) 0.1041(16) Uani 1 1 d . . . 
H15A H 0.7365 0.2486 0.0118 0.156 Uiso 1 1 calc R . . 
H15B H 0.7260 0.3496 -0.0611 0.156 Uiso 1 1 calc R . . 
H15C H 0.7583 0.2514 -0.1087 0.156 Uiso 1 1 calc R . . 
C16 C 0.6022(4) 0.2933(4) -0.2589(4) 0.1130(19) Uani 1 1 d . . . 
H16A H 0.6191 0.3632 -0.2546 0.169 Uiso 1 1 calc R . . 
H16B H 0.5405 0.2881 -0.2950 0.169 Uiso 1 1 calc R . . 
H16C H 0.6306 0.2567 -0.3063 0.169 Uiso 1 1 calc R . . 
C17 C 0.6602(3) 0.0845(3) -0.0186(4) 0.0831(12) Uani 1 1 d . . . 
H17A H 0.6631 0.1252 0.0501 0.125 Uiso 1 1 calc R . . 
H17B H 0.7175 0.0751 -0.0236 0.125 Uiso 1 1 calc R . . 
H17C H 0.6354 0.0198 -0.0113 0.125 Uiso 1 1 calc R . . 
C18 C 0.5991(2) 0.0742(3) -0.2405(4) 0.0708(10) Uani 1 1 d . . . 
H18A H 0.5645 0.1088 -0.3111 0.106 Uiso 1 1 calc R . . 
H18B H 0.5732 0.0099 -0.2347 0.106 Uiso 1 1 calc R . . 
H18C H 0.6564 0.0640 -0.2449 0.106 Uiso 1 1 calc R . . 
C19 C -0.1497(2) 0.4930(3) 0.1509(3) 0.0743(10) Uani 1 1 d . . . 
H19A H -0.2045 0.4729 0.0936 0.089 Uiso 1 1 calc R . . 
H19B H -0.1360 0.5606 0.1300 0.089 Uiso 1 1 calc R . . 
C20 C -0.15799(17) 0.4942(3) 0.2741(3) 0.0620(8) Uani 1 1 d . . . 
H20A H -0.1863 0.5559 0.2867 0.074 Uiso 1 1 calc R . . 
H20B H -0.1920 0.4369 0.2850 0.074 Uiso 1 1 calc R . . 
C21 C -0.04790(14) 0.50979(18) 0.4690(2) 0.0396(5) Uani 1 1 d . . . 
N1 N 0.11109(13) 0.38515(17) 0.2395(2) 0.0435(5) Uani 1 1 d . . . 
N2 N 0.56866(15) 0.29739(17) -0.0750(2) 0.0484(5) Uani 1 1 d . . . 
N3 N 0.51458(16) 0.14643(18) -0.1202(3) 0.0561(6) Uani 1 1 d . . . 
N4 N -0.07071(13) 0.48877(19) 0.3570(2) 0.0469(5) Uani 1 1 d . . . 
N5 N -0.08216(17) 0.4233(2) 0.1443(2) 0.0601(7) Uani 1 1 d . . . 
H5B H -0.0533 0.3896 0.2066 0.072 Uiso 1 1 calc R . . 
H5C H -0.0711 0.4157 0.0780 0.072 Uiso 1 1 calc R . . 
O1 O 0.58327(16) 0.38690(18) -0.0335(3) 0.0743(7) Uani 1 1 d . . . 
O2 O 0.46309(19) 0.07107(18) -0.1415(3) 0.0904(11) Uani 1 1 d . . . 
O3 O -0.09403(11) 0.54369(15) 0.53116(17) 0.0475(4) Uani 1 1 d . . . 
O4 O -0.0573(4) 0.0991(3) 0.3922(4) 0.151(2) Uani 1 1 d . . . 
O5 O 0.0023(3) 0.2491(3) 0.3470(4) 0.1272(14) Uani 1 1 d . . . 
O6 O -0.1426(3) 0.2125(4) 0.2457(4) 0.1347(15) Uani 1 1 d . . . 
O7 O -0.0472(6) 0.1280(6) 0.2271(7) 0.129(3) Uani 0.50 1 d P . . 
O7' O -0.0827(4) 0.2473(4) 0.4453(5) 0.0843(15) Uani 0.50 1 d P . . 
Cl1 Cl -0.06732(6) 0.18745(7) 0.33267(10) 0.0793(3) Uani 1 1 d . . . 
 
 
_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 N4 1.916(2) . ? 
Cu1 N1 1.973(2) . ? 
Cu1 O3 2.005(2) 3_566 ? 
Cu1 N5 2.036(3) . ? 
Cu1 O5 2.515(3) . ? 
Cu1 O7 2.665(7) 2 ? 
Cu1 C21 2.713(2) 3_566 ? 
Cu1 C21 2.732(2) . ? 
Cu1 C19 2.850(3) . ? 
Cu1 C1 2.887(3) . ? 
C1 N1 1.335(4) . ? 
C1 C2 1.375(4) . ? 
C1 H1A 0.9300 . ? 
C2 C3 1.385(4) . ? 
C2 H2A 0.9300 . ? 
C3 C4 1.384(4) . ? 
C3 C6 1.483(3) . ? 
C4 C5 1.372(3) . ? 
C4 H4A 0.9300 . ? 
C5 N1 1.341(3) . ? 
C5 H5A 0.9300 . ? 
C6 C11 1.373(4) . ? 
C6 C7 1.381(4) . ? 
C7 C8 1.387(3) . ? 
C7 H7A 0.9300 . ? 
C8 C9 1.379(4) . ? 
C8 H8A 0.9300 . ? 
C9 C10 1.378(4) . ? 
C9 C12 1.466(3) . ? 
C10 C11 1.382(4) . ? 
C10 H10A 0.9300 . ? 
C11 H11A 0.9300 . ? 
C12 N2 1.338(3) . ? 
C12 N3 1.351(3) . ? 
C13 N2 1.501(3) . ? 
C13 C16 1.503(5) . ? 
C13 C15 1.513(5) . ? 
C13 C14 1.534(4) . ? 
C14 N3 1.502(3) . ? 
C14 C18 1.515(4) . ? 
C14 C17 1.521(5) . ? 
C15 H15A 0.9600 . ? 
C15 H15B 0.9600 . ? 
C15 H15C 0.9600 . ? 
C16 H16A 0.9600 . ? 
C16 H16B 0.9600 . ? 
C16 H16C 0.9600 . ? 
C17 H17A 0.9600 . ? 
C17 H17B 0.9600 . ? 
C17 H17C 0.9600 . ? 
C18 H18A 0.9600 . ? 
C18 H18B 0.9600 . ? 
C18 H18C 0.9600 . ? 
C19 N5 1.454(4) . ? 
C19 C20 1.499(5) . ? 
C19 H19A 0.9700 . ? 
C19 H19B 0.9700 . ? 
C20 N4 1.448(3) . ? 
C20 H20A 0.9700 . ? 
C20 H20B 0.9700 . ? 
C21 O3 1.282(3) . ? 
C21 N4 1.283(3) . ? 
C21 C21 1.519(4) 3_566 ? 
C21 Cu1 2.713(2) 3_566 ? 
N2 O1 1.273(3) . ? 
N3 O2 1.274(3) . ? 
N4 Cu1 3.989(2) 3_566 ? 
N5 H5B 0.8600 . ? 
N5 H5C 0.8600 . ? 
O3 Cu1 2.005(2) 3_566 ? 
O4 Cl1 1.345(4) . ? 
O4 Cu1 3.364(5) 2_545 ? 
O5 Cl1 1.361(4) . ? 
O6 Cl1 1.365(4) . ? 
O7 Cl1 1.589(6) . ? 
O7 Cu1 2.665(7) 2_545 ? 
O7' Cl1 1.630(6) . ? 
Cl1 Cu1 3.9044(13) 2_545 ? 
 
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 
N4 Cu1 N1 175.64(10) . . ? 
N4 Cu1 O3 83.80(8) . 3_566 ? 
N1 Cu1 O3 95.91(8) . 3_566 ? 
N4 Cu1 N5 82.26(10) . . ? 
N1 Cu1 N5 97.99(10) . . ? 
O3 Cu1 N5 166.05(8) 3_566 . ? 
N4 Cu1 O5 99.21(14) . . ? 
N1 Cu1 O5 85.13(14) . . ? 
O3 Cu1 O5 90.45(11) 3_566 . ? 
N5 Cu1 O5 91.93(12) . . ? 
N4 Cu1 O7 81.36(16) . 2 ? 
N1 Cu1 O7 94.29(16) . 2 ? 
O3 Cu1 O7 83.7(2) 3_566 2 ? 
N5 Cu1 O7 94.1(2) . 2 ? 
O5 Cu1 O7 174.0(2) . 2 ? 
N4 Cu1 C21 57.35(8) . 3_566 ? 
N1 Cu1 C21 122.42(8) . 3_566 ? 
O3 Cu1 C21 26.51(6) 3_566 3_566 ? 
N5 Cu1 C21 139.57(8) . 3_566 ? 
O5 Cu1 C21 92.91(12) . 3_566 ? 
O7 Cu1 C21 82.34(17) 2 3_566 ? 
N4 Cu1 C21 24.98(8) . . ? 
N1 Cu1 C21 154.69(8) . . ? 
O3 Cu1 C21 58.89(7) 3_566 . ? 
N5 Cu1 C21 107.18(9) . . ? 
O5 Cu1 C21 96.45(13) . . ? 
O7 Cu1 C21 81.52(14) 2 . ? 
C21 Cu1 C21 32.39(9) 3_566 . ? 
N4 Cu1 C19 55.31(10) . . ? 
N1 Cu1 C19 123.96(10) . . ? 
O3 Cu1 C19 137.64(9) 3_566 . ? 
N5 Cu1 C19 28.97(10) . . ? 
O5 Cu1 C19 105.29(13) . . ? 
O7 Cu1 C19 80.0(2) 2 . ? 
C21 Cu1 C19 112.03(9) 3_566 . ? 
C21 Cu1 C19 80.11(9) . . ? 
N4 Cu1 C1 152.89(9) . . ? 
N1 Cu1 C1 23.54(8) . . ? 
O3 Cu1 C1 80.17(9) 3_566 . ? 
N5 Cu1 C1 112.64(10) . . ? 
O5 Cu1 C1 102.62(13) . . ? 
O7 Cu1 C1 75.27(17) 2 . ? 
C21 Cu1 C1 105.35(8) 3_566 . ? 
C21 Cu1 C1 134.79(8) . . ? 
C19 Cu1 C1 131.38(11) . . ? 
N1 C1 C2 123.2(2) . . ? 
N1 C1 Cu1 36.17(12) . . ? 
C2 C1 Cu1 158.5(2) . . ? 
N1 C1 H1A 118.4 . . ? 
C2 C1 H1A 118.4 . . ? 
Cu1 C1 H1A 82.6 . . ? 
C1 C2 C3 119.9(2) . . ? 
C1 C2 Cu1 14.57(14) . . ? 
C3 C2 Cu1 105.70(16) . . ? 
C1 C2 H2A 120.0 . . ? 
C3 C2 H2A 120.0 . . ? 
Cu1 C2 H2A 134.2 . . ? 
C4 C3 C2 116.9(2) . . ? 
C4 C3 C6 121.5(2) . . ? 
C2 C3 C6 121.6(2) . . ? 
C5 C4 C3 119.9(2) . . ? 
C5 C4 Cu1 15.50(14) . . ? 
C3 C4 Cu1 104.71(16) . . ? 
C5 C4 H4A 120.1 . . ? 
C3 C4 H4A 120.1 . . ? 
Cu1 C4 H4A 135.1 . . ? 
N1 C5 C4 123.3(2) . . ? 
N1 C5 Cu1 34.79(11) . . ? 
C4 C5 Cu1 157.3(2) . . ? 
N1 C5 H5A 118.4 . . ? 
C4 C5 H5A 118.4 . . ? 
Cu1 C5 H5A 83.9 . . ? 
C11 C6 C7 117.4(2) . . ? 
C11 C6 C3 121.2(2) . . ? 
C7 C6 C3 121.4(2) . . ? 
C6 C7 C8 121.7(2) . . ? 
C6 C7 H7A 119.2 . . ? 
C8 C7 H7A 119.2 . . ? 
C9 C8 C7 120.1(2) . . ? 
C9 C8 H8A 120.0 . . ? 
C7 C8 H8A 120.0 . . ? 
C10 C9 C8 118.5(2) . . ? 
C10 C9 C12 119.9(2) . . ? 
C8 C9 C12 121.5(2) . . ? 
C9 C10 C11 120.6(3) . . ? 
C9 C10 H10A 119.7 . . ? 
C11 C10 H10A 119.7 . . ? 
C6 C11 C10 121.6(3) . . ? 
C6 C11 H11A 119.2 . . ? 
C10 C11 H11A 119.2 . . ? 
N2 C12 N3 108.1(2) . . ? 
N2 C12 C9 125.8(2) . . ? 
N3 C12 C9 125.9(2) . . ? 
N2 C13 C16 105.7(3) . . ? 
N2 C13 C15 109.2(3) . . ? 
C16 C13 C15 110.1(4) . . ? 
N2 C13 C14 100.84(19) . . ? 
C16 C13 C14 113.9(3) . . ? 
C15 C13 C14 116.0(3) . . ? 
N3 C14 C18 108.9(2) . . ? 
N3 C14 C17 107.1(3) . . ? 
C18 C14 C17 110.1(3) . . ? 
N3 C14 C13 100.7(2) . . ? 
C18 C14 C13 116.9(3) . . ? 
C17 C14 C13 112.4(3) . . ? 
C13 C15 H15A 109.5 . . ? 
C13 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C13 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C13 C16 H16A 109.5 . . ? 
C13 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C13 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
C14 C17 H17A 109.5 . . ? 
C14 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C14 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
C14 C18 H18A 109.5 . . ? 
C14 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C14 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
N5 C19 C20 111.0(3) . . ? 
N5 C19 Cu1 42.70(13) . . ? 
C20 C19 Cu1 76.43(16) . . ? 
N5 C19 H19A 109.4 . . ? 
C20 C19 H19A 109.4 . . ? 
Cu1 C19 H19A 147.3 . . ? 
N5 C19 H19B 109.4 . . ? 
C20 C19 H19B 109.4 . . ? 
Cu1 C19 H19B 99.5 . . ? 
H19A C19 H19B 108.0 . . ? 
N4 C20 C19 106.5(2) . . ? 
N4 C20 Cu1 35.85(11) . . ? 
C19 C20 Cu1 73.32(16) . . ? 
N4 C20 H20A 110.4 . . ? 
C19 C20 H20A 110.4 . . ? 
Cu1 C20 H20A 136.1 . . ? 
N4 C20 H20B 110.4 . . ? 
C19 C20 H20B 110.4 . . ? 
Cu1 C20 H20B 110.5 . . ? 
H20A C20 H20B 108.6 . . ? 
O3 C21 N4 129.1(2) . . ? 
O3 C21 C21 118.7(3) . 3_566 ? 
N4 C21 C21 112.1(2) . 3_566 ? 
O3 C21 Cu1 44.26(12) . 3_566 ? 
N4 C21 Cu1 173.04(17) . 3_566 ? 
C21 C21 Cu1 74.52(18) 3_566 3_566 ? 
O3 C21 Cu1 168.02(17) . . ? 
N4 C21 Cu1 39.10(11) . . ? 
C21 C21 Cu1 73.09(16) 3_566 . ? 
Cu1 C21 Cu1 147.61(9) 3_566 . ? 
C1 N1 C5 116.9(2) . . ? 
C1 N1 Cu1 120.29(17) . . ? 
C5 N1 Cu1 122.39(17) . . ? 
O1 N2 C12 127.4(2) . . ? 
O1 N2 C13 120.2(2) . . ? 
C12 N2 C13 112.3(2) . . ? 
O2 N3 C12 127.0(2) . . ? 
O2 N3 C14 120.9(2) . . ? 
C12 N3 C14 112.0(2) . . ? 
C21 N4 C20 125.9(2) . . ? 
C21 N4 Cu1 115.92(16) . . ? 
C20 N4 Cu1 117.87(17) . . ? 
C21 N4 Cu1 4.73(12) . 3_566 ? 
C20 N4 Cu1 121.47(15) . 3_566 ? 
Cu1 N4 Cu1 120.50(9) . 3_566 ? 
C19 N5 Cu1 108.33(19) . . ? 
C19 N5 H5B 120.0 . . ? 
Cu1 N5 H5B 36.5 . . ? 
C19 N5 H5C 120.0 . . ? 
Cu1 N5 H5C 119.3 . . ? 
H5B N5 H5C 120.0 . . ? 
C21 O3 Cu1 109.22(15) . 3_566 ? 
C21 O3 Cu1 8.16(12) . . ? 
Cu1 O3 Cu1 117.32(6) 3_566 . ? 
Cl1 O4 Cu1 103.5(2) . 2_545 ? 
Cl1 O5 Cu1 133.3(3) . . ? 
Cl1 O6 Cu1 69.86(17) . . ? 
Cl1 O7 Cu1 131.6(4) . 2_545 ? 
Cl1 O7' Cu1 74.87(19) . . ? 
O4 Cl1 O5 119.7(3) . . ? 
O4 Cl1 O6 122.2(3) . . ? 
O5 Cl1 O6 117.5(3) . . ? 
O4 Cl1 O7 87.6(4) . . ? 
O5 Cl1 O7 91.4(4) . . ? 
O6 Cl1 O7 83.7(4) . . ? 
O4 Cl1 O7' 91.2(3) . . ? 
O5 Cl1 O7' 86.8(3) . . ? 
O6 Cl1 O7' 99.3(3) . . ? 
O7 Cl1 O7' 177.0(4) . . ? 
O4 Cl1 Cu1 148.4(2) . . ? 
O5 Cl1 Cu1 30.69(17) . . ? 
O6 Cl1 Cu1 89.21(19) . . ? 
O7 Cl1 Cu1 100.5(3) . . ? 
O7' Cl1 Cu1 79.1(2) . . ? 
O4 Cl1 Cu1 56.9(2) . 2_545 ? 
O5 Cl1 Cu1 107.3(2) . 2_545 ? 
O6 Cl1 Cu1 99.1(2) . 2_545 ? 
O7 Cl1 Cu1 30.7(3) . 2_545 ? 
O7' Cl1 Cu1 148.1(2) . 2_545 ? 
Cu1 Cl1 Cu1 126.91(3) . 2_545 ? 
 
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 
N4 Cu1 C1 N1 -174.1(2) . . . . ? 
O3 Cu1 C1 N1 131.2(3) 3_566 . . . ? 
N5 Cu1 C1 N1 -54.5(3) . . . . ? 
O5 Cu1 C1 N1 43.0(3) . . . . ? 
O7 Cu1 C1 N1 -142.8(3) 2 . . . ? 
C21 Cu1 C1 N1 139.6(2) 3_566 . . . ? 
C21 Cu1 C1 N1 155.6(2) . . . . ? 
C19 Cu1 C1 N1 -80.9(3) . . . . ? 
N4 Cu1 C1 C2 -155.4(6) . . . . ? 
N1 Cu1 C1 C2 18.8(6) . . . . ? 
O3 Cu1 C1 C2 150.0(7) 3_566 . . . ? 
N5 Cu1 C1 C2 -35.8(7) . . . . ? 
O5 Cu1 C1 C2 61.8(7) . . . . ? 
O7 Cu1 C1 C2 -124.0(7) 2 . . . ? 
C21 Cu1 C1 C2 158.4(7) 3_566 . . . ? 
C21 Cu1 C1 C2 174.4(7) . . . . ? 
C19 Cu1 C1 C2 -62.1(7) . . . . ? 
N1 C1 C2 C3 0.1(5) . . . . ? 
Cu1 C1 C2 C3 -13.0(9) . . . . ? 
N1 C1 C2 Cu1 13.1(4) . . . . ? 
N4 Cu1 C2 C1 32.0(8) . . . . ? 
N1 Cu1 C2 C1 -154.2(8) . . . . ? 
O3 Cu1 C2 C1 -29.6(7) 3_566 . . . ? 
N5 Cu1 C2 C1 145.7(7) . . . . ? 
O5 Cu1 C2 C1 -119.4(7) . . . . ? 
O7 Cu1 C2 C1 54.7(7) 2 . . . ? 
C21 Cu1 C2 C1 -22.5(7) 3_566 . . . ? 
C21 Cu1 C2 C1 -6.4(8) . . . . ? 
C19 Cu1 C2 C1 122.8(7) . . . . ? 
N4 Cu1 C2 C3 -159.7(2) . . . . ? 
N1 Cu1 C2 C3 14.2(3) . . . . ? 
O3 Cu1 C2 C3 138.7(2) 3_566 . . . ? 
N5 Cu1 C2 C3 -46.0(2) . . . . ? 
O5 Cu1 C2 C3 48.9(2) . . . . ? 
O7 Cu1 C2 C3 -137.0(3) 2 . . . ? 
C21 Cu1 C2 C3 145.8(2) 3_566 . . . ? 
C21 Cu1 C2 C3 161.88(18) . . . . ? 
C19 Cu1 C2 C3 -68.9(2) . . . . ? 
C1 Cu1 C2 C3 168.3(8) . . . . ? 
C1 C2 C3 C4 -0.5(5) . . . . ? 
Cu1 C2 C3 C4 -3.9(3) . . . . ? 
C1 C2 C3 C6 178.4(3) . . . . ? 
Cu1 C2 C3 C6 175.0(2) . . . . ? 
C2 C3 C4 C5 0.3(5) . . . . ? 
C6 C3 C4 C5 -178.6(3) . . . . ? 
C2 C3 C4 Cu1 3.9(3) . . . . ? 
C6 C3 C4 Cu1 -175.1(2) . . . . ? 
N4 Cu1 C4 C5 -41.1(8) . . . . ? 
N1 Cu1 C4 C5 153.6(8) . . . . ? 
O3 Cu1 C4 C5 119.7(6) 3_566 . . . ? 
N5 Cu1 C4 C5 -59.3(6) . . . . ? 
O5 Cu1 C4 C5 33.9(6) . . . . ? 
O7 Cu1 C4 C5 -152.2(7) 2 . . . ? 
C21 Cu1 C4 C5 114.5(6) 3_566 . . . ? 
C21 Cu1 C4 C5 94.1(7) . . . . ? 
C19 Cu1 C4 C5 -67.4(6) . . . . ? 
C1 Cu1 C4 C5 163.7(7) . . . . ? 
N4 Cu1 C4 C3 150.4(3) . . . . ? 
N1 Cu1 C4 C3 -14.9(3) . . . . ? 
O3 Cu1 C4 C3 -48.8(2) 3_566 . . . ? 
N5 Cu1 C4 C3 132.2(2) . . . . ? 
O5 Cu1 C4 C3 -134.5(2) . . . . ? 
O7 Cu1 C4 C3 39.4(3) 2 . . . ? 
C21 Cu1 C4 C3 -54.0(2) 3_566 . . . ? 
C21 Cu1 C4 C3 -74.4(4) . . . . ? 
C19 Cu1 C4 C3 124.1(2) . . . . ? 
C1 Cu1 C4 C3 -4.71(19) . . . . ? 
C3 C4 C5 N1 0.3(5) . . . . ? 
Cu1 C4 C5 N1 -12.6(4) . . . . ? 
C3 C4 C5 Cu1 12.9(8) . . . . ? 
N4 Cu1 C5 N1 170.9(3) . . . . ? 
O3 Cu1 C5 N1 -44.2(3) 3_566 . . . ? 
N5 Cu1 C5 N1 138.5(3) . . . . ? 
O5 Cu1 C5 N1 -126.3(3) . . . . ? 
O7 Cu1 C5 N1 47.5(3) 2 . . . ? 
C21 Cu1 C5 N1 -54.1(3) 3_566 . . . ? 
C21 Cu1 C5 N1 -96.7(3) . . . . ? 
C19 Cu1 C5 N1 133.7(2) . . . . ? 
C1 Cu1 C5 N1 4.4(2) . . . . ? 
N4 Cu1 C5 C4 152.2(6) . . . . ? 
N1 Cu1 C5 C4 -18.6(5) . . . . ? 
O3 Cu1 C5 C4 -62.8(6) 3_566 . . . ? 
N5 Cu1 C5 C4 119.8(6) . . . . ? 
O5 Cu1 C5 C4 -144.9(6) . . . . ? 
O7 Cu1 C5 C4 28.9(7) 2 . . . ? 
C21 Cu1 C5 C4 -72.7(6) 3_566 . . . ? 
C21 Cu1 C5 C4 -115.3(6) . . . . ? 
C19 Cu1 C5 C4 115.1(6) . . . . ? 
C1 Cu1 C5 C4 -14.2(6) . . . . ? 
C4 C3 C6 C11 -34.0(5) . . . . ? 
C2 C3 C6 C11 147.1(4) . . . . ? 
C4 C3 C6 C7 145.5(3) . . . . ? 
C2 C3 C6 C7 -33.4(4) . . . . ? 
C11 C6 C7 C8 -1.5(5) . . . . ? 
C3 C6 C7 C8 178.9(3) . . . . ? 
C6 C7 C8 C9 -1.7(5) . . . . ? 
C7 C8 C9 C10 3.6(5) . . . . ? 
C7 C8 C9 C12 -172.7(3) . . . . ? 
C8 C9 C10 C11 -2.4(7) . . . . ? 
C12 C9 C10 C11 174.0(5) . . . . ? 
C7 C6 C11 C10 2.8(7) . . . . ? 
C3 C6 C11 C10 -177.6(5) . . . . ? 
C9 C10 C11 C6 -0.9(9) . . . . ? 
C10 C9 C12 N2 -159.9(4) . . . . ? 
C8 C9 C12 N2 16.4(5) . . . . ? 
C10 C9 C12 N3 14.3(6) . . . . ? 
C8 C9 C12 N3 -169.4(3) . . . . ? 
N2 C13 C14 N3 22.9(3) . . . . ? 
C16 C13 C14 N3 -89.8(3) . . . . ? 
C15 C13 C14 N3 140.7(3) . . . . ? 
N2 C13 C14 C18 140.7(3) . . . . ? 
C16 C13 C14 C18 27.9(4) . . . . ? 
C15 C13 C14 C18 -101.5(4) . . . . ? 
N2 C13 C14 C17 -90.7(3) . . . . ? 
C16 C13 C14 C17 156.5(3) . . . . ? 
C15 C13 C14 C17 27.1(4) . . . . ? 
N4 Cu1 C19 N5 -155.8(3) . . . . ? 
N1 Cu1 C19 N5 29.4(3) . . . . ? 
O3 Cu1 C19 N5 -173.2(2) 3_566 . . . ? 
O5 Cu1 C19 N5 -65.0(3) . . . . ? 
O7 Cu1 C19 N5 117.9(3) 2 . . . ? 
C21 Cu1 C19 N5 -164.7(2) 3_566 . . . ? 
C21 Cu1 C19 N5 -159.1(3) . . . . ? 
C1 Cu1 C19 N5 57.8(3) . . . . ? 
N4 Cu1 C19 C20 -12.1(2) . . . . ? 
N1 Cu1 C19 C20 173.1(2) . . . . ? 
O3 Cu1 C19 C20 -29.6(3) 3_566 . . . ? 
N5 Cu1 C19 C20 143.7(4) . . . . ? 
O5 Cu1 C19 C20 78.6(3) . . . . ? 
O7 Cu1 C19 C20 -98.5(3) 2 . . . ? 
C21 Cu1 C19 C20 -21.0(3) 3_566 . . . ? 
C21 Cu1 C19 C20 -15.4(2) . . . . ? 
C1 Cu1 C19 C20 -158.5(2) . . . . ? 
N5 C19 C20 N4 39.3(4) . . . . ? 
Cu1 C19 C20 N4 13.8(2) . . . . ? 
N5 C19 C20 Cu1 25.5(3) . . . . ? 
N1 Cu1 C20 N4 -170.1(2) . . . . ? 
O3 Cu1 C20 N4 2.2(3) 3_566 . . . ? 
N5 Cu1 C20 N4 -177.3(3) . . . . ? 
O5 Cu1 C20 N4 95.5(3) . . . . ? 
O7 Cu1 C20 N4 -79.4(3) 2 . . . ? 
C21 Cu1 C20 N4 3.4(2) 3_566 . . . ? 
C21 Cu1 C20 N4 3.3(2) . . . . ? 
C19 Cu1 C20 N4 -157.1(4) . . . . ? 
C1 Cu1 C20 N4 -111.6(3) . . . . ? 
N4 Cu1 C20 C19 157.1(4) . . . . ? 
N1 Cu1 C20 C19 -13.1(4) . . . . ? 
O3 Cu1 C20 C19 159.3(2) 3_566 . . . ? 
N5 Cu1 C20 C19 -20.3(2) . . . . ? 
O5 Cu1 C20 C19 -107.5(3) . . . . ? 
O7 Cu1 C20 C19 77.7(3) 2 . . . ? 
C21 Cu1 C20 C19 160.4(2) 3_566 . . . ? 
C21 Cu1 C20 C19 160.3(3) . . . . ? 
C1 Cu1 C20 C19 45.5(4) . . . . ? 
N4 Cu1 C21 O3 12.1(8) . . . . ? 
N1 Cu1 C21 O3 -178.1(8) . . . . ? 
O3 Cu1 C21 O3 -172.5(9) 3_566 . . . ? 
N5 Cu1 C21 O3 8.1(9) . . . . ? 
O5 Cu1 C21 O3 -85.9(9) . . . . ? 
O7 Cu1 C21 O3 99.8(10) 2 . . . ? 
C21 Cu1 C21 O3 -171.1(11) 3_566 . . . ? 
C19 Cu1 C21 O3 18.6(9) . . . . ? 
C1 Cu1 C21 O3 159.1(9) . . . . ? 
N1 Cu1 C21 N4 169.8(2) . . . . ? 
O3 Cu1 C21 N4 175.4(2) 3_566 . . . ? 
N5 Cu1 C21 N4 -3.9(2) . . . . ? 
O5 Cu1 C21 N4 -98.0(2) . . . . ? 
O7 Cu1 C21 N4 87.7(3) 2 . . . ? 
C21 Cu1 C21 N4 176.8(4) 3_566 . . . ? 
C19 Cu1 C21 N4 6.5(2) . . . . ? 
C1 Cu1 C21 N4 147.0(2) . . . . ? 
N4 Cu1 C21 C21 -176.8(4) . . . 3_566 ? 
N1 Cu1 C21 C21 -7.0(3) . . . 3_566 ? 
O3 Cu1 C21 C21 -1.37(17) 3_566 . . 3_566 ? 
N5 Cu1 C21 C21 179.29(19) . . . 3_566 ? 
O5 Cu1 C21 C21 85.3(2) . . . 3_566 ? 
O7 Cu1 C21 C21 -89.0(3) 2 . . 3_566 ? 
C19 Cu1 C21 C21 -170.3(2) . . . 3_566 ? 
C1 Cu1 C21 C21 -29.7(3) . . . 3_566 ? 
N4 Cu1 C21 Cu1 -176.8(4) . . . 3_566 ? 
N1 Cu1 C21 Cu1 -7.0(3) . . . 3_566 ? 
O3 Cu1 C21 Cu1 -1.37(17) 3_566 . . 3_566 ? 
N5 Cu1 C21 Cu1 179.29(19) . . . 3_566 ? 
O5 Cu1 C21 Cu1 85.3(2) . . . 3_566 ? 
O7 Cu1 C21 Cu1 -89.0(3) 2 . . 3_566 ? 
C21 Cu1 C21 Cu1 0.0 3_566 . . 3_566 ? 
C19 Cu1 C21 Cu1 -170.3(2) . . . 3_566 ? 
C1 Cu1 C21 Cu1 -29.7(3) . . . 3_566 ? 
C2 C1 N1 C5 0.5(5) . . . . ? 
Cu1 C1 N1 C5 172.4(4) . . . . ? 
C2 C1 N1 Cu1 -171.9(3) . . . . ? 
C4 C5 N1 C1 -0.7(5) . . . . ? 
Cu1 C5 N1 C1 -172.3(4) . . . . ? 
C4 C5 N1 Cu1 171.5(2) . . . . ? 
N4 Cu1 N1 C1 37.7(13) . . . . ? 
O3 Cu1 N1 C1 -48.2(3) 3_566 . . . ? 
N5 Cu1 N1 C1 130.6(3) . . . . ? 
O5 Cu1 N1 C1 -138.1(3) . . . . ? 
O7 Cu1 N1 C1 35.9(3) 2 . . . ? 
C21 Cu1 N1 C1 -47.8(3) 3_566 . . . ? 
C21 Cu1 N1 C1 -43.3(4) . . . . ? 
C19 Cu1 N1 C1 116.7(3) . . . . ? 
N4 Cu1 N1 C5 -134.3(12) . . . . ? 
O3 Cu1 N1 C5 139.8(2) 3_566 . . . ? 
N5 Cu1 N1 C5 -41.4(2) . . . . ? 
O5 Cu1 N1 C5 49.9(2) . . . . ? 
O7 Cu1 N1 C5 -136.1(3) 2 . . . ? 
C21 Cu1 N1 C5 140.2(2) 3_566 . . . ? 
C21 Cu1 N1 C5 144.7(2) . . . . ? 
C19 Cu1 N1 C5 -55.3(3) . . . . ? 
C1 Cu1 N1 C5 -172.0(4) . . . . ? 
N3 C12 N2 O1 -174.8(3) . . . . ? 
C9 C12 N2 O1 0.2(5) . . . . ? 
N3 C12 N2 C13 9.0(3) . . . . ? 
C9 C12 N2 C13 -176.0(3) . . . . ? 
C16 C13 N2 O1 -78.8(4) . . . . ? 
C15 C13 N2 O1 39.6(4) . . . . ? 
C14 C13 N2 O1 162.3(3) . . . . ? 
C16 C13 N2 C12 97.7(4) . . . . ? 
C15 C13 N2 C12 -143.9(3) . . . . ? 
C14 C13 N2 C12 -21.2(3) . . . . ? 
N2 C12 N3 O2 -176.5(3) . . . . ? 
C9 C12 N3 O2 8.5(6) . . . . ? 
N2 C12 N3 C14 8.1(3) . . . . ? 
C9 C12 N3 C14 -166.9(3) . . . . ? 
C18 C14 N3 O2 40.3(4) . . . . ? 
C17 C14 N3 O2 -78.7(4) . . . . ? 
C13 C14 N3 O2 163.7(3) . . . . ? 
C18 C14 N3 C12 -144.0(3) . . . . ? 
C17 C14 N3 C12 97.0(3) . . . . ? 
C13 C14 N3 C12 -20.6(3) . . . . ? 
O3 C21 N4 C20 -3.4(5) . . . . ? 
C21 C21 N4 C20 176.7(3) 3_566 . . . ? 
Cu1 C21 N4 C20 -21.0(19) 3_566 . . . ? 
Cu1 C21 N4 C20 173.4(4) . . . . ? 
O3 C21 N4 Cu1 -176.8(2) . . . . ? 
C21 C21 N4 Cu1 3.3(4) 3_566 . . . ? 
Cu1 C21 N4 Cu1 165.6(16) 3_566 . . . ? 
O3 C21 N4 Cu1 17.7(14) . . . 3_566 ? 
C21 C21 N4 Cu1 -162.2(19) 3_566 . . 3_566 ? 
Cu1 C21 N4 Cu1 -165.6(16) . . . 3_566 ? 
C19 C20 N4 C21 163.8(3) . . . . ? 
Cu1 C20 N4 C21 -173.3(4) . . . . ? 
C19 C20 N4 Cu1 -22.9(4) . . . . ? 
C19 C20 N4 Cu1 161.8(2) . . . 3_566 ? 
Cu1 C20 N4 Cu1 -175.3(3) . . . 3_566 ? 
N1 Cu1 N4 C21 -90.3(12) . . . . ? 
O3 Cu1 N4 C21 -4.0(2) 3_566 . . . ? 
N5 Cu1 N4 C21 176.2(2) . . . . ? 
O5 Cu1 N4 C21 85.5(2) . . . . ? 
O7 Cu1 N4 C21 -88.5(3) 2 . . . ? 
C21 Cu1 N4 C21 -2.1(2) 3_566 . . . ? 
C19 Cu1 N4 C21 -172.2(3) . . . . ? 
C1 Cu1 N4 C21 -57.9(3) . . . . ? 
N1 Cu1 N4 C20 95.7(12) . . . . ? 
O3 Cu1 N4 C20 -177.9(3) 3_566 . . . ? 
N5 Cu1 N4 C20 2.2(2) . . . . ? 
O5 Cu1 N4 C20 -88.5(3) . . . . ? 
O7 Cu1 N4 C20 97.6(3) 2 . . . ? 
C21 Cu1 N4 C20 -176.0(3) 3_566 . . . ? 
C21 Cu1 N4 C20 -174.0(4) . . . . ? 
C19 Cu1 N4 C20 13.8(2) . . . . ? 
C1 Cu1 N4 C20 128.2(3) . . . . ? 
N1 Cu1 N4 Cu1 -89.0(12) . . . 3_566 ? 
O3 Cu1 N4 Cu1 -2.60(10) 3_566 . . 3_566 ? 
N5 Cu1 N4 Cu1 177.56(13) . . . 3_566 ? 
O5 Cu1 N4 Cu1 86.86(13) . . . 3_566 ? 
O7 Cu1 N4 Cu1 -87.1(2) 2 . . 3_566 ? 
C21 Cu1 N4 Cu1 -0.69(8) 3_566 . . 3_566 ? 
C21 Cu1 N4 Cu1 1.37(15) . . . 3_566 ? 
C19 Cu1 N4 Cu1 -170.87(18) . . . 3_566 ? 
C1 Cu1 N4 Cu1 -56.5(3) . . . 3_566 ? 
C20 C19 N5 Cu1 -38.1(4) . . . . ? 
N4 Cu1 N5 C19 19.9(3) . . . . ? 
N1 Cu1 N5 C19 -155.7(3) . . . . ? 
O3 Cu1 N5 C19 19.3(6) 3_566 . . . ? 
O5 Cu1 N5 C19 119.0(3) . . . . ? 
O7 Cu1 N5 C19 -60.8(3) 2 . . . ? 
C21 Cu1 N5 C19 22.2(3) 3_566 . . . ? 
C21 Cu1 N5 C19 21.6(3) . . . . ? 
C1 Cu1 N5 C19 -136.5(2) . . . . ? 
N4 C21 O3 Cu1 -177.0(3) . . . 3_566 ? 
C21 C21 O3 Cu1 2.9(4) 3_566 . . 3_566 ? 
Cu1 C21 O3 Cu1 173.2(8) . . . 3_566 ? 
N4 C21 O3 Cu1 9.8(7) . . . . ? 
C21 C21 O3 Cu1 -170.3(12) 3_566 . . . ? 
Cu1 C21 O3 Cu1 -173.2(8) 3_566 . . . ? 
N4 Cu1 O3 C21 -165.9(10) . . . . ? 
N1 Cu1 O3 C21 2.2(10) . . . . ? 
O3 Cu1 O3 C21 7.2(9) 3_566 . . . ? 
N5 Cu1 O3 C21 -172.0(9) . . . . ? 
O5 Cu1 O3 C21 94.5(9) . . . . ? 
O7 Cu1 O3 C21 -79.7(10) 2 . . . ? 
C21 Cu1 O3 C21 8.0(10) 3_566 . . . ? 
C19 Cu1 O3 C21 -161.2(9) . . . . ? 
C1 Cu1 O3 C21 -22.4(10) . . . . ? 
N4 Cu1 O3 Cu1 -173.1(3) . . . 3_566 ? 
N1 Cu1 O3 Cu1 -5.0(2) . . . 3_566 ? 
O3 Cu1 O3 Cu1 0.0 3_566 . . 3_566 ? 
N5 Cu1 O3 Cu1 -179.22(12) . . . 3_566 ? 
O5 Cu1 O3 Cu1 87.31(12) . . . 3_566 ? 
O7 Cu1 O3 Cu1 -86.9(2) 2 . . 3_566 ? 
C21 Cu1 O3 Cu1 0.82(10) 3_566 . . 3_566 ? 
C21 Cu1 O3 Cu1 -7.2(9) . . . 3_566 ? 
C19 Cu1 O3 Cu1 -168.39(13) . . . 3_566 ? 
C1 Cu1 O3 Cu1 -29.56(16) . . . 3_566 ? 
N4 Cu1 O5 Cl1 43.6(4) . . . . ? 
N1 Cu1 O5 Cl1 -136.7(4) . . . . ? 
O3 Cu1 O5 Cl1 127.4(4) 3_566 . . . ? 
N5 Cu1 O5 Cl1 -38.9(4) . . . . ? 
O7 Cu1 O5 Cl1 138.6(15) 2 . . . ? 
C21 Cu1 O5 Cl1 101.0(4) 3_566 . . . ? 
C21 Cu1 O5 Cl1 68.6(4) . . . . ? 
C19 Cu1 O5 Cl1 -12.8(4) . . . . ? 
C1 Cu1 O5 Cl1 -152.6(4) . . . . ? 
N4 Cu1 O6 Cl1 -113.0(2) . . . . ? 
N1 Cu1 O6 Cl1 69.0(2) . . . . ? 
O3 Cu1 O6 Cl1 -36.1(2) 3_566 . . . ? 
N5 Cu1 O6 Cl1 159.5(3) . . . . ? 
O5 Cu1 O6 Cl1 10.0(2) . . . . ? 
O7 Cu1 O6 Cl1 -164.5(3) 2 . . . ? 
C21 Cu1 O6 Cl1 -62.1(2) 3_566 . . . ? 
C21 Cu1 O6 Cl1 -90.6(2) . . . . ? 
C19 Cu1 O6 Cl1 -169.9(2) . . . . ? 
C1 Cu1 O6 Cl1 63.3(2) . . . . ? 
N4 Cu1 O7' Cl1 141.4(2) . . . . ? 
N1 Cu1 O7' Cl1 -39.3(3) . . . . ? 
O3 Cu1 O7' Cl1 -132.1(2) 3_566 . . . ? 
N5 Cu1 O7' Cl1 60.8(2) . . . . ? 
O5 Cu1 O7' Cl1 -29.68(19) . . . . ? 
O7 Cu1 O7' Cl1 161.1(4) 2 . . . ? 
C21 Cu1 O7' Cl1 -157.0(2) 3_566 . . . ? 
C21 Cu1 O7' Cl1 168.8(2) . . . . ? 
C19 Cu1 O7' Cl1 89.7(2) . . . . ? 
C1 Cu1 O7' Cl1 -62.5(3) . . . . ? 
Cu1 O4 Cl1 O5 -92.1(3) 2_545 . . . ? 
Cu1 O4 Cl1 O6 79.1(4) 2_545 . . . ? 
Cu1 O4 Cl1 O7 -1.8(4) 2_545 . . . ? 
Cu1 O4 Cl1 O7' -179.0(3) 2_545 . . . ? 
Cu1 O4 Cl1 Cu1 -108.0(3) 2_545 . . . ? 
Cu1 O5 Cl1 O4 -163.6(3) . . . . ? 
Cu1 O5 Cl1 O6 24.7(5) . . . . ? 
Cu1 O5 Cl1 O7 108.4(5) . . . . ? 
Cu1 O5 Cl1 O7' -74.1(4) . . . . ? 
Cu1 O5 Cl1 Cu1 135.1(3) . . . 2_545 ? 
Cu1 O6 Cl1 O4 176.3(3) . . . . ? 
Cu1 O6 Cl1 O5 -12.3(3) . . . . ? 
Cu1 O6 Cl1 O7 -100.6(3) . . . . ? 
Cu1 O6 Cl1 O7' 78.8(2) . . . . ? 
Cu1 O6 Cl1 Cu1 -127.31(4) . . . 2_545 ? 
Cu1 O7 Cl1 O4 3.0(6) 2_545 . . . ? 
Cu1 O7 Cl1 O5 122.7(6) 2_545 . . . ? 
Cu1 O7 Cl1 O6 -119.8(6) 2_545 . . . ? 
Cu1 O7 Cl1 O7' 70(6) 2_545 . . . ? 
Cu1 O7 Cl1 Cu1 152.2(5) 2_545 . . . ? 
Cu1 O7' Cl1 O4 149.7(2) . . . . ? 
Cu1 O7' Cl1 O5 29.99(16) . . . . ? 
Cu1 O7' Cl1 O6 -87.4(2) . . . . ? 
Cu1 O7' Cl1 O7 83(6) . . . . ? 
Cu1 O7' Cl1 Cu1 148.1(3) . . . 2_545 ? 
N4 Cu1 Cl1 O4 -109.3(5) . . . . ? 
N1 Cu1 Cl1 O4 71.2(5) . . . . ? 
O3 Cu1 Cl1 O4 -26.0(5) 3_566 . . . ? 
N5 Cu1 Cl1 O4 168.1(5) . . . . ? 
O5 Cu1 Cl1 O4 27.8(6) . . . . ? 
O7 Cu1 Cl1 O4 -133.0(10) 2 . . . ? 
C21 Cu1 Cl1 O4 -52.5(5) 3_566 . . . ? 
C21 Cu1 Cl1 O4 -84.5(5) . . . . ? 
C19 Cu1 Cl1 O4 -164.6(5) . . . . ? 
C1 Cu1 Cl1 O4 58.0(5) . . . . ? 
N4 Cu1 Cl1 O5 -137.1(4) . . . . ? 
N1 Cu1 Cl1 O5 43.4(4) . . . . ? 
O3 Cu1 Cl1 O5 -53.8(4) 3_566 . . . ? 
N5 Cu1 Cl1 O5 140.3(4) . . . . ? 
O7 Cu1 Cl1 O5 -160.8(9) 2 . . . ? 
C21 Cu1 Cl1 O5 -80.3(4) 3_566 . . . ? 
C21 Cu1 Cl1 O5 -112.3(4) . . . . ? 
C19 Cu1 Cl1 O5 167.6(4) . . . . ? 
C1 Cu1 Cl1 O5 30.2(4) . . . . ? 
N4 Cu1 Cl1 O6 64.7(2) . . . . ? 
N1 Cu1 Cl1 O6 -114.8(2) . . . . ? 
O3 Cu1 Cl1 O6 148.0(2) 3_566 . . . ? 
N5 Cu1 Cl1 O6 -17.9(2) . . . . ? 
O5 Cu1 Cl1 O6 -158.2(5) . . . . ? 
O7 Cu1 Cl1 O6 41.0(9) 2 . . . ? 
C21 Cu1 Cl1 O6 121.5(2) 3_566 . . . ? 
C21 Cu1 Cl1 O6 89.5(2) . . . . ? 
C19 Cu1 Cl1 O6 9.4(2) . . . . ? 
C1 Cu1 Cl1 O6 -128.0(2) . . . . ? 
N4 Cu1 Cl1 O7 148.1(4) . . . . ? 
N1 Cu1 Cl1 O7 -31.3(4) . . . . ? 
O3 Cu1 Cl1 O7 -128.6(4) 3_566 . . . ? 
N5 Cu1 Cl1 O7 65.6(4) . . . . ? 
O5 Cu1 Cl1 O7 -74.8(6) . . . . ? 
O7 Cu1 Cl1 O7 124.4(6) 2 . . . ? 
C21 Cu1 Cl1 O7 -155.0(4) 3_566 . . . ? 
C21 Cu1 Cl1 O7 173.0(4) . . . . ? 
C19 Cu1 Cl1 O7 92.9(4) . . . . ? 
C1 Cu1 Cl1 O7 -44.6(4) . . . . ? 
N4 Cu1 Cl1 O7' -34.9(2) . . . . ? 
N1 Cu1 Cl1 O7' 145.6(2) . . . . ? 
O3 Cu1 Cl1 O7' 48.3(2) 3_566 . . . ? 
N5 Cu1 Cl1 O7' -117.5(2) . . . . ? 
O5 Cu1 Cl1 O7' 102.2(5) . . . . ? 
O7 Cu1 Cl1 O7' -58.7(9) 2 . . . ? 
C21 Cu1 Cl1 O7' 21.9(2) 3_566 . . . ? 
C21 Cu1 Cl1 O7' -10.1(2) . . . . ? 
C19 Cu1 Cl1 O7' -90.2(2) . . . . ? 
C1 Cu1 Cl1 O7' 132.3(2) . . . . ? 
N4 Cu1 Cl1 Cu1 165.47(8) . . . 2_545 ? 
N1 Cu1 Cl1 Cu1 -14.01(7) . . . 2_545 ? 
O3 Cu1 Cl1 Cu1 -111.28(6) 3_566 . . 2_545 ? 
N5 Cu1 Cl1 Cu1 82.89(8) . . . 2_545 ? 
O5 Cu1 Cl1 Cu1 -57.5(4) . . . 2_545 ? 
O7 Cu1 Cl1 Cu1 141.7(8) 2 . . 2_545 ? 
C21 Cu1 Cl1 Cu1 -137.71(6) 3_566 . . 2_545 ? 
C21 Cu1 Cl1 Cu1 -169.72(6) . . . 2_545 ? 
C19 Cu1 Cl1 Cu1 110.18(8) . . . 2_545 ? 
C1 Cu1 Cl1 Cu1 -27.28(9) . . . 2_545 ? 
 
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 
N5 H5B O5  0.86 2.46 3.289(5) 161.8 . 
N5 H5B N1  0.86 2.58 3.026(3) 113.6 . 
N5 H5C O4  0.86 2.28 3.133(5) 173.6 4_565 
N5 H5C O7'  0.86 2.63 3.250(6) 129.6 4_565 
 
_diffrn_measured_fraction_theta_max    0.932 
_diffrn_reflns_theta_full              33.50 
_diffrn_measured_fraction_theta_full   0.932 
_refine_diff_density_max    0.746 
_refine_diff_density_min   -0.517 
_refine_diff_density_rms    0.088 

 
data_2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C44 H56 Cl2 Cu2 N10 O15' 
_chemical_formula_weight          1162.97 
 
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                    9.2018(18) 
_cell_length_b                    12.148(2) 
_cell_length_c                    24.678(5) 
_cell_angle_alpha                 84.98(3) 
_cell_angle_beta                  84.63(3) 
_cell_angle_gamma                 70.99(3) 
_cell_volume                      2592.1(9) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'Block'  
_exptl_crystal_colour             'Dark-blue' 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.490 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1204 
_exptl_absorpt_coefficient_mu     0.998 
_exptl_absorpt_correction_type    'empirical(SADABS, Sheldrick 1996)'
_exptl_absorpt_correction_T_min   0.766060 
_exptl_absorpt_correction_T_max   1.000000 
_exptl_absorpt_process_details    ? 
 
_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   'CCD area dtetector' 
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  '15x15 microns'
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14245 
_diffrn_reflns_av_R_equivalents   0.0391 
_diffrn_reflns_av_sigmaI/netI     0.0776 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          2.01 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              8994 
_reflns_number_gt                 6139 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART (Bruker, 2000)'
_computing_cell_refinement        'SMART' 
_computing_data_reduction         'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1994)'
_computing_publication_material   'SHELXTL (Siemens, 1994)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1021P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     CONSTR 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8994 
_refine_ls_number_parameters      676 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0920 
_refine_ls_R_factor_gt            0.0607 
_refine_ls_wR_factor_ref          0.1633 
_refine_ls_wR_factor_gt           0.1502 
_refine_ls_goodness_of_fit_ref    0.942 
_refine_ls_restrained_S_all       0.942 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cu1 Cu 1.37576(2) 0.217873(16) 0.465201(8) 0.03849(6) Uani 1 1 d . . . 
Cu2 Cu 0.99300(2) 0.947487(18) 0.105051(7) 0.04138(6) Uani 1 1 d . . . 
C1 C 1.13522(19) 0.38012(14) 0.39892(7) 0.0432(5) Uani 1 1 d . . . 
H1A H 1.0976 0.4127 0.4322 0.052 Uiso 1 1 calc R . . 
C2 C 1.0580(2) 0.43138(15) 0.35298(7) 0.0457(5) Uani 1 1 d . . . 
H2A H 0.9705 0.4966 0.3558 0.055 Uiso 1 1 calc R . . 
C3 C 1.1109(2) 0.38572(14) 0.30310(7) 0.0430(5) Uani 1 1 d . . . 
C4 C 1.2393(2) 0.28564(15) 0.30215(7) 0.0471(6) Uani 1 1 d . . . 
H4A H 1.2773 0.2499 0.2696 0.056 Uiso 1 1 calc R . . 
C5 C 1.3097(2) 0.24005(15) 0.34952(7) 0.0441(5) Uani 1 1 d . . . 
H5A H 1.3958 0.1735 0.3480 0.053 Uiso 1 1 calc R . . 
C6 C 1.03443(19) 0.44182(15) 0.25274(7) 0.0422(5) Uani 1 1 d . . . 
C7 C 0.9562(2) 0.56112(16) 0.24864(7) 0.0542(6) Uani 1 1 d . . . 
H7A H 0.9511 0.6055 0.2780 0.065 Uiso 1 1 calc R . . 
C8 C 0.8863(2) 0.61474(16) 0.20220(7) 0.0535(6) Uani 1 1 d . . . 
H8A H 0.8350 0.6946 0.2005 0.064 Uiso 1 1 calc R . . 
C9 C 0.89188(19) 0.55012(15) 0.15769(7) 0.0441(5) Uani 1 1 d . . . 
C10 C 0.9669(2) 0.43090(16) 0.16143(7) 0.0536(6) Uani 1 1 d . . . 
H10A H 0.9692 0.3863 0.1324 0.064 Uiso 1 1 calc R . . 
C11 C 1.0388(2) 0.37764(16) 0.20845(7) 0.0529(6) Uani 1 1 d . . . 
H11A H 1.0905 0.2978 0.2102 0.063 Uiso 1 1 calc R . . 
C12 C 0.81975(19) 0.60786(15) 0.10775(6) 0.0418(5) Uani 1 1 d . . . 
C13 C 0.7515(2) 0.74074(16) 0.03181(7) 0.0509(6) Uani 1 1 d . . . 
C14 C 0.6775(2) 0.64657(16) 0.02980(7) 0.0534(6) Uani 1 1 d . . . 
C15 C 0.6537(2) 0.86570(17) 0.02199(8) 0.0622(7) Uani 1 1 d . . . 
H15A H 0.5605 0.8811 0.0452 0.093 Uiso 1 1 calc R . . 
H15B H 0.6287 0.8796 -0.0154 0.093 Uiso 1 1 calc R . . 
H15C H 0.7094 0.9162 0.0299 0.093 Uiso 1 1 calc R . . 
C16 C 0.9011(2) 0.7162(2) -0.00596(9) 0.0690(8) Uani 1 1 d . . . 
H16A H 0.9638 0.6364 0.0002 0.103 Uiso 1 1 calc R . . 
H16B H 0.9569 0.7667 0.0018 0.103 Uiso 1 1 calc R . . 
H16C H 0.8755 0.7303 -0.0433 0.103 Uiso 1 1 calc R . . 
C17 C 0.5069(2) 0.6875(2) 0.05450(10) 0.0867(9) Uani 1 1 d . . . 
H17A H 0.5019 0.7224 0.0883 0.130 Uiso 1 1 calc R . . 
H17B H 0.4705 0.6215 0.0609 0.130 Uiso 1 1 calc R . . 
H17C H 0.4435 0.7436 0.0294 0.130 Uiso 1 1 calc R . . 
C18 C 0.6866(3) 0.5921(2) -0.02287(8) 0.0778(8) Uani 1 1 d . . . 
H18A H 0.7916 0.5672 -0.0377 0.117 Uiso 1 1 calc R . . 
H18B H 0.6237 0.6480 -0.0481 0.117 Uiso 1 1 calc R . . 
H18C H 0.6505 0.5260 -0.0166 0.117 Uiso 1 1 calc R . . 
C20 C 1.5124(2) 0.17455(15) 0.57824(7) 0.0532(6) Uani 1 1 d . . . 
H20A H 1.6191 0.1725 0.5735 0.064 Uiso 1 1 calc R . . 
H20B H 1.5022 0.1237 0.6099 0.064 Uiso 1 1 calc R . . 
C21 C 1.4120(2) 0.29669(16) 0.58849(7) 0.0582(6) Uani 1 1 d . . . 
H21A H 1.4451 0.3218 0.6201 0.070 Uiso 1 1 calc R . . 
H21B H 1.3067 0.2971 0.5968 0.070 Uiso 1 1 calc R . . 
C22 C 1.4158(2) 0.38301(16) 0.54058(7) 0.0622(6) Uani 1 1 d . . . 
H22A H 1.3773 0.4617 0.5528 0.075 Uiso 1 1 calc R . . 
H22B H 1.5213 0.3689 0.5257 0.075 Uiso 1 1 calc R . . 
C23 C 1.1827(2) 0.70811(15) 0.13313(7) 0.0455(5) Uani 1 1 d . . . 
H23A H 1.1559 0.6964 0.0992 0.055 Uiso 1 1 calc R . . 
C24 C 1.2737(2) 0.61397(17) 0.16171(7) 0.0521(6) Uani 1 1 d . . . 
H24A H 1.3047 0.5404 0.1479 0.062 Uiso 1 1 calc R . . 
C25 C 1.32014(19) 0.62947(15) 0.21223(6) 0.0431(5) Uani 1 1 d . . . 
C26 C 1.2635(2) 0.73971(16) 0.23088(7) 0.0537(6) Uani 1 1 d . . . 
H26A H 1.2871 0.7534 0.2650 0.064 Uiso 1 1 calc R . . 
C27 C 1.1720(2) 0.82997(16) 0.19927(7) 0.0499(6) Uani 1 1 d . . . 
H27A H 1.1379 0.9044 0.2122 0.060 Uiso 1 1 calc R . . 
C28 C 1.4275(2) 0.53036(15) 0.24319(7) 0.0437(5) Uani 1 1 d . . . 
C29 C 1.5436(2) 0.44630(18) 0.21667(7) 0.0628(7) Uani 1 1 d . . . 
H29A H 1.5550 0.4519 0.1788 0.075 Uiso 1 1 calc R . . 
C30 C 1.6439(2) 0.35372(17) 0.24477(7) 0.0611(7) Uani 1 1 d . . . 
H30A H 1.7223 0.2990 0.2256 0.073 Uiso 1 1 calc R . . 
C31 C 1.6290(2) 0.34122(15) 0.30129(6) 0.0407(5) Uani 1 1 d . . . 
C32 C 1.5164(2) 0.42873(15) 0.32836(7) 0.0457(6) Uani 1 1 d . . . 
H32A H 1.5078 0.4246 0.3663 0.055 Uiso 1 1 calc R . . 
C33 C 1.4164(2) 0.52219(16) 0.29999(7) 0.0494(6) Uani 1 1 d . . . 
H33A H 1.3416 0.5796 0.3190 0.059 Uiso 1 1 calc R . . 
C34 C 1.72900(19) 0.23854(14) 0.33027(6) 0.0393(5) Uani 1 1 d . . . 
C35 C 1.90949(19) 0.05259(14) 0.34807(7) 0.0415(5) Uani 1 1 d . . . 
C36 C 1.85882(18) 0.11349(14) 0.40166(6) 0.0370(5) Uani 1 1 d . . . 
C37 C 1.8290(2) -0.03452(17) 0.33980(9) 0.0685(7) Uani 1 1 d . . . 
H37A H 1.7199 0.0005 0.3469 0.103 Uiso 1 1 calc R . . 
H37B H 1.8655 -0.1018 0.3644 0.103 Uiso 1 1 calc R . . 
H37C H 1.8504 -0.0576 0.3029 0.103 Uiso 1 1 calc R . . 
C38 C 2.0835(2) -0.00094(19) 0.33674(8) 0.0649(7) Uani 1 1 d . . . 
H38A H 2.1046 -0.0370 0.3025 0.097 Uiso 1 1 calc R . . 
H38B H 2.1244 -0.0586 0.3653 0.097 Uiso 1 1 calc R . . 
H38C H 2.1309 0.0591 0.3353 0.097 Uiso 1 1 calc R . . 
C39 C 1.8198(2) 0.04017(17) 0.44962(7) 0.0550(6) Uani 1 1 d . . . 
H39A H 1.7499 0.0030 0.4393 0.082 Uiso 1 1 calc R . . 
H39B H 1.7723 0.0889 0.4792 0.082 Uiso 1 1 calc R . . 
H39C H 1.9123 -0.0182 0.4609 0.082 Uiso 1 1 calc R . . 
C40 C 1.9700(2) 0.17257(18) 0.41755(8) 0.0586(6) Uani 1 1 d . . . 
H40A H 1.9322 0.2087 0.4514 0.088 Uiso 1 1 calc R . . 
H40B H 1.9783 0.2308 0.3896 0.088 Uiso 1 1 calc R . . 
H40C H 2.0695 0.1154 0.4217 0.088 Uiso 1 1 calc R . . 
C41 C 0.93032(18) 1.05275(14) 0.00353(6) 0.0380(5) Uani 1 1 d . . . 
C42 C 0.6960(2) 1.09129(17) 0.15916(7) 0.0534(6) Uani 1 1 d . . . 
H42A H 0.6420 1.1176 0.1937 0.064 Uiso 1 1 calc R . . 
H42B H 0.6350 1.0548 0.1416 0.064 Uiso 1 1 calc R . . 
C43 C 0.7116(2) 1.19473(17) 0.12374(7) 0.0522(6) Uani 1 1 d . . . 
H43A H 0.7960 1.2164 0.1352 0.063 Uiso 1 1 calc R . . 
H43B H 0.6180 1.2602 0.1288 0.063 Uiso 1 1 calc R . . 
C44 C 0.7406(2) 1.17095(16) 0.06413(7) 0.0488(6) Uani 1 1 d . . . 
H44A H 0.6514 1.1574 0.0516 0.059 Uiso 1 1 calc R . . 
H44B H 0.7544 1.2390 0.0435 0.059 Uiso 1 1 calc R . . 
C19 C 1.51862(18) 0.01918(14) 0.52608(6) 0.0356(5) Uani 1 1 d . . . 
N1 N 1.26046(15) 0.28659(12) 0.39775(5) 0.0399(4) Uani 1 1 d . . . 
N2 N 0.76182(17) 0.55730(12) 0.07230(6) 0.0481(5) Uani 1 1 d . . . 
N3 N 0.80215(16) 0.71784(12) 0.08912(5) 0.0439(4) Uani 1 1 d . . . 
N4 N 1.47404(15) 0.13023(11) 0.53027(5) 0.0366(4) Uani 1 1 d . . . 
N5 N 1.32065(17) 0.37155(12) 0.49779(6) 0.0480(5) Uani 1 1 d . . . 
H5B H 1.3233 0.4255 0.4706 0.058 Uiso 1 1 calc R . . 
H5C H 1.2226 0.3895 0.5119 0.058 Uiso 1 1 calc R . . 
N6 N 1.12957(16) 0.81516(12) 0.15032(5) 0.0433(4) Uani 1 1 d . . . 
N7 N 1.84921(16) 0.15376(12) 0.30790(5) 0.0432(5) Uani 1 1 d . . . 
N8 N 1.71811(16) 0.20993(12) 0.38482(5) 0.0400(4) Uani 1 1 d . . . 
N9 N 0.84745(16) 1.00468(13) 0.16930(5) 0.0456(5) Uani 1 1 d . . . 
H9A H 0.8309 0.9424 0.1880 0.055 Uiso 1 1 calc R . . 
H9B H 0.8948 1.0358 0.1911 0.055 Uiso 1 1 calc R . . 
N10 N 0.87672(15) 1.06995(11) 0.05378(5) 0.0371(4) Uani 1 1 d . . . 
O1 O 0.75345(17) 0.45441(11) 0.07729(6) 0.0736(5) Uani 1 1 d . . . 
O1W O 0.4944(10) 0.9354(11) 0.2775(3) 0.148(5) Uani 0.20 1 d P . . 
O1WA O 0.6211(4) 0.8814(3) 0.22544(14) 0.0731(12) Uani 0.40 1 d P . . 
O1WB O 0.5722(4) 0.8517(5) 0.26590(17) 0.0983(18) Uani 0.40 1 d P . . 
O2 O 0.83965(15) 0.79415(11) 0.11233(5) 0.0601(4) Uani 1 1 d . . . 
O3 O 1.58770(13) -0.06152(9) 0.56054(4) 0.0449(4) Uani 1 1 d . . . 
O4 O 1.89959(16) 0.14899(12) 0.25787(5) 0.0624(5) Uani 1 1 d . . . 
O5 O 1.61249(14) 0.26365(11) 0.42014(4) 0.0480(4) Uani 1 1 d . . . 
O6 O 0.87797(14) 1.11431(10) -0.03925(4) 0.0454(4) Uani 1 1 d . . . 
O7 O 1.13283(17) 1.09401(15) 0.13656(8) 0.0931(6) Uani 1 1 d . . . 
O8 O 1.3905(2) 0.97716(17) 0.13015(8) 0.1124(8) Uani 1 1 d . . . 
O9 O 1.32782(18) 1.17785(16) 0.12459(8) 0.1009(7) Uani 1 1 d . . . 
O10 O 1.2888(2) 1.08133(17) 0.20580(6) 0.0988(7) Uani 1 1 d . . . 
O11 O 0.0242(2) 0.62505(19) 0.46933(10) 0.1447(9) Uani 1 1 d . . . 
O12 O 0.25660(18) 0.59298(14) 0.42333(7) 0.0819(6) Uani 1 1 d . . . 
O13 O 0.0441(2) 0.68984(16) 0.37834(8) 0.1309(8) Uani 1 1 d . . . 
O14 O 0.1155(2) 0.78256(13) 0.44548(7) 0.0874(6) Uani 1 1 d . . . 
Cl1 Cl 1.28568(6) 1.08189(5) 0.14879(2) 0.05947(16) Uani 1 1 d . . . 
Cl2 Cl 0.10645(6) 0.67470(4) 0.43054(2) 0.05866(16) Uani 1 1 d . . . 
 
 
_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 N4 1.9687(14) . ? 
Cu1 O3 1.9696(13) 2_856 ? 
Cu1 N5 1.9898(15) . ? 
Cu1 N1 2.0256(15) . ? 
Cu1 O5 2.5532(15) . ? 
Cu1 C19 2.7188(17) 2_856 ? 
Cu1 C19 2.7350(18) . ? 
Cu1 C5 2.9456(18) . ? 
Cu1 C1 2.955(2) . ? 
Cu1 C22 2.981(2) . ? 
Cu2 N10 1.9612(14) . ? 
Cu2 O6 1.9703(13) 2_775 ? 
Cu2 N9 1.9950(15) . ? 
Cu2 N6 2.0110(15) . ? 
Cu2 O2 2.6644(16) . ? 
Cu2 C41 2.7063(17) 2_775 ? 
Cu2 O7 2.711(2) . ? 
Cu2 C41 2.7339(17) . ? 
Cu2 C23 2.9242(19) . ? 
Cu2 C27 2.960(2) . ? 
C1 N1 1.329(2) . ? 
C1 C2 1.385(2) . ? 
C2 C3 1.375(2) . ? 
C3 C4 1.393(2) . ? 
C3 C6 1.486(2) . ? 
C4 C5 1.374(2) . ? 
C5 N1 1.339(2) . ? 
C6 C11 1.387(3) . ? 
C6 C7 1.392(2) . ? 
C7 C8 1.373(2) . ? 
C8 C9 1.393(3) . ? 
C9 C10 1.386(2) . ? 
C9 C12 1.466(2) . ? 
C10 C11 1.392(2) . ? 
C12 N3 1.337(2) . ? 
C12 N2 1.349(2) . ? 
C13 C15 1.503(2) . ? 
C13 N3 1.505(2) . ? 
C13 C14 1.517(3) . ? 
C13 C16 1.547(3) . ? 
C14 C18 1.493(3) . ? 
C14 N2 1.511(2) . ? 
C14 C17 1.565(3) . ? 
C20 N4 1.459(2) . ? 
C20 C21 1.499(2) . ? 
C21 C22 1.516(3) . ? 
C22 N5 1.476(3) . ? 
C23 N6 1.324(2) . ? 
C23 C24 1.361(2) . ? 
C24 C25 1.402(3) . ? 
C25 C26 1.373(3) . ? 
C25 C28 1.488(2) . ? 
C26 C27 1.375(2) . ? 
C27 N6 1.347(2) . ? 
C28 C29 1.374(2) . ? 
C28 C33 1.393(2) . ? 
C29 C30 1.380(3) . ? 
C30 C31 1.388(2) . ? 
C31 C32 1.388(2) . ? 
C31 C34 1.461(2) . ? 
C32 C33 1.388(2) . ? 
C34 N7 1.354(2) . ? 
C34 N8 1.363(2) . ? 
C35 N7 1.499(2) . ? 
C35 C37 1.512(3) . ? 
C35 C38 1.528(3) . ? 
C35 C36 1.531(2) . ? 
C36 N8 1.4998(19) . ? 
C36 C39 1.506(3) . ? 
C36 C40 1.522(3) . ? 
C40 Cu1 4.231(2) 1_655 ? 
C41 O6 1.2760(19) . ? 
C41 N10 1.299(2) . ? 
C41 C41 1.498(3) 2_775 ? 
C41 Cu2 2.7063(17) 2_775 ? 
C42 N9 1.475(2) . ? 
C42 C43 1.505(3) . ? 
C43 C44 1.506(2) . ? 
C44 N10 1.460(2) . ? 
C19 O3 1.2797(18) . ? 
C19 N4 1.286(2) . ? 
C19 C19 1.511(3) 2_856 ? 
C19 Cu1 2.7188(17) 2_856 ? 
N2 O1 1.272(2) . ? 
N3 O2 1.283(2) . ? 
N4 Cu1 3.9932(17) 2_856 ? 
N7 O4 1.2768(18) . ? 
N8 O5 1.2878(17) . ? 
N10 Cu2 3.9933(16) 2_775 ? 
O1W O1WB 1.081(12) . ? 
O1W O1WA 1.676(9) . ? 
O1WA O1WB 1.135(5) . ? 
O3 Cu1 1.9696(13) 2_856 ? 
O6 Cu2 1.9703(13) 2_775 ? 
O7 Cl1 1.4240(18) . ? 
O8 Cl1 1.4075(19) . ? 
O9 Cl1 1.413(2) . ? 
O10 Cl1 1.4093(16) . ? 
O11 Cl2 1.383(2) . ? 
O11 Cu1 3.828(2) 2_666 ? 
O12 Cl2 1.4204(16) . ? 
O13 Cl2 1.432(2) . ? 
O14 Cl2 1.4218(18) . ? 
 
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 
N4 Cu1 O3 83.79(6) . 2_856 ? 
N4 Cu1 N5 93.66(6) . . ? 
O3 Cu1 N5 173.16(6) 2_856 . ? 
N4 Cu1 N1 170.69(6) . . ? 
O3 Cu1 N1 88.51(6) 2_856 . ? 
N5 Cu1 N1 93.40(6) . . ? 
N4 Cu1 O5 96.68(5) . . ? 
O3 Cu1 O5 100.48(5) 2_856 . ? 
N5 Cu1 O5 86.10(6) . . ? 
N1 Cu1 O5 89.86(5) . . ? 
N4 Cu1 C19 57.89(6) . 2_856 ? 
O3 Cu1 C19 25.91(5) 2_856 2_856 ? 
N5 Cu1 C19 151.06(5) . 2_856 ? 
N1 Cu1 C19 114.36(6) . 2_856 ? 
O5 Cu1 C19 101.28(5) . 2_856 ? 
N4 Cu1 C19 25.73(5) . . ? 
O3 Cu1 C19 58.07(5) 2_856 . ? 
N5 Cu1 C19 119.31(5) . . ? 
N1 Cu1 C19 146.34(6) . . ? 
O5 Cu1 C19 99.45(5) . . ? 
C19 Cu1 C19 32.17(7) 2_856 . ? 
N4 Cu1 C5 152.86(5) . . ? 
O3 Cu1 C5 70.79(5) 2_856 . ? 
N5 Cu1 C5 112.65(6) . . ? 
N1 Cu1 C5 22.96(5) . . ? 
O5 Cu1 C5 79.29(5) . . ? 
C19 Cu1 C5 96.26(6) 2_856 . ? 
C19 Cu1 C5 127.86(5) . . ? 
N4 Cu1 C1 158.72(5) . . ? 
O3 Cu1 C1 106.18(5) 2_856 . ? 
N5 Cu1 C1 74.23(6) . . ? 
N1 Cu1 C1 22.40(5) . . ? 
O5 Cu1 C1 99.80(5) . . ? 
C19 Cu1 C1 130.56(6) 2_856 . ? 
C19 Cu1 C1 157.18(6) . . ? 
C5 Cu1 C1 45.36(5) . . ? 
N4 Cu1 C22 70.39(6) . . ? 
O3 Cu1 C22 153.65(5) 2_856 . ? 
N5 Cu1 C22 25.97(5) . . ? 
N1 Cu1 C22 117.67(6) . . ? 
O5 Cu1 C22 78.05(6) . . ? 
C19 Cu1 C22 127.95(5) 2_856 . ? 
C19 Cu1 C22 95.93(5) . . ? 
C5 Cu1 C22 133.30(5) . . ? 
C1 Cu1 C22 99.95(5) . . ? 
N10 Cu2 O6 84.09(5) . 2_775 ? 
N10 Cu2 N9 94.42(6) . . ? 
O6 Cu2 N9 174.66(6) 2_775 . ? 
N10 Cu2 N6 173.41(5) . . ? 
O6 Cu2 N6 89.36(6) 2_775 . ? 
N9 Cu2 N6 92.17(6) . . ? 
N10 Cu2 O2 102.66(6) . . ? 
O6 Cu2 O2 95.00(5) 2_775 . ? 
N9 Cu2 O2 80.31(6) . . ? 
N6 Cu2 O2 78.54(6) . . ? 
N10 Cu2 C41 58.03(5) . 2_775 ? 
O6 Cu2 C41 26.09(4) 2_775 2_775 ? 
N9 Cu2 C41 151.79(5) . 2_775 ? 
N6 Cu2 C41 115.43(6) . 2_775 ? 
O2 Cu2 C41 98.75(5) . 2_775 ? 
N10 Cu2 O7 90.38(6) . . ? 
O6 Cu2 O7 102.00(6) 2_775 . ? 
N9 Cu2 O7 83.11(7) . . ? 
N6 Cu2 O7 90.32(6) . . ? 
O2 Cu2 O7 159.59(5) . . ? 
C41 Cu2 O7 101.49(6) 2_775 . ? 
N10 Cu2 C41 26.08(5) . . ? 
O6 Cu2 C41 58.04(5) 2_775 . ? 
N9 Cu2 C41 120.23(5) . . ? 
N6 Cu2 C41 147.40(5) . . ? 
O2 Cu2 C41 101.94(5) . . ? 
C41 Cu2 C41 31.96(6) 2_775 . ? 
O7 Cu2 C41 96.65(6) . . ? 
N10 Cu2 C23 152.26(5) . . ? 
O6 Cu2 C23 72.23(5) 2_775 . ? 
N9 Cu2 C23 107.82(6) . . ? 
N6 Cu2 C23 22.81(6) . . ? 
O2 Cu2 C23 66.27(5) . . ? 
C41 Cu2 C23 97.24(6) 2_775 . ? 
O7 Cu2 C23 108.22(6) . . ? 
C41 Cu2 C23 127.98(5) . . ? 
N10 Cu2 C27 161.34(6) . . ? 
O6 Cu2 C27 106.39(5) 2_775 . ? 
N9 Cu2 C27 76.48(6) . . ? 
N6 Cu2 C27 22.62(6) . . ? 
O2 Cu2 C27 91.96(5) . . ? 
C41 Cu2 C27 131.61(5) 2_775 . ? 
O7 Cu2 C27 72.55(6) . . ? 
C41 Cu2 C27 159.62(5) . . ? 
C23 Cu2 C27 45.43(6) . . ? 
N1 C1 C2 123.15(15) . . ? 
N1 C1 Cu1 35.50(8) . . ? 
C2 C1 Cu1 158.58(12) . . ? 
C3 C2 C1 119.90(14) . . ? 
C2 C3 C4 116.93(15) . . ? 
C2 C3 C6 121.11(14) . . ? 
C4 C3 C6 121.96(15) . . ? 
C5 C4 C3 119.64(16) . . ? 
C5 C4 Cu1 14.10(8) . . ? 
C3 C4 Cu1 105.57(11) . . ? 
N1 C5 C4 123.27(14) . . ? 
N1 C5 Cu1 36.18(7) . . ? 
C4 C5 Cu1 159.38(12) . . ? 
C11 C6 C7 117.96(16) . . ? 
C11 C6 C3 121.38(15) . . ? 
C7 C6 C3 120.67(16) . . ? 
C8 C7 C6 121.51(18) . . ? 
C7 C8 C9 120.35(16) . . ? 
C10 C9 C8 118.91(16) . . ? 
C10 C9 C12 120.80(16) . . ? 
C8 C9 C12 120.29(15) . . ? 
C9 C10 C11 120.26(18) . . ? 
C6 C11 C10 121.00(16) . . ? 
N3 C12 N2 108.52(14) . . ? 
N3 C12 C9 126.29(17) . . ? 
N2 C12 C9 125.19(16) . . ? 
C15 C13 N3 110.94(15) . . ? 
C15 C13 C14 118.14(17) . . ? 
N3 C13 C14 100.45(14) . . ? 
C15 C13 C16 109.27(17) . . ? 
N3 C13 C16 105.88(15) . . ? 
C14 C13 C16 111.25(16) . . ? 
C18 C14 N2 110.78(15) . . ? 
C18 C14 C13 118.94(17) . . ? 
N2 C14 C13 101.07(15) . . ? 
C18 C14 C17 109.98(19) . . ? 
N2 C14 C17 103.69(15) . . ? 
C13 C14 C17 111.01(17) . . ? 
N4 C20 C21 112.94(15) . . ? 
N4 C20 Cu1 29.65(6) . . ? 
C21 C20 Cu1 85.91(11) . . ? 
C20 C21 C22 113.30(15) . . ? 
C20 C21 Cu1 67.54(10) . . ? 
C22 C21 Cu1 62.99(10) . . ? 
N5 C22 C21 110.45(18) . . ? 
N5 C22 Cu1 36.17(7) . . ? 
C21 C22 Cu1 90.07(12) . . ? 
N6 C23 C24 124.54(17) . . ? 
N6 C23 Cu2 36.07(8) . . ? 
C24 C23 Cu2 160.60(14) . . ? 
C23 C24 C25 119.05(18) . . ? 
C23 C24 Cu2 13.27(10) . . ? 
C25 C24 Cu2 105.81(11) . . ? 
C26 C25 C24 116.84(15) . . ? 
C26 C25 C28 122.38(16) . . ? 
C24 C25 C28 120.78(16) . . ? 
C25 C26 C27 120.19(17) . . ? 
C25 C26 Cu2 105.01(11) . . ? 
C27 C26 Cu2 15.20(10) . . ? 
N6 C27 C26 122.79(17) . . ? 
N6 C27 Cu2 35.02(7) . . ? 
C26 C27 Cu2 157.80(14) . . ? 
C29 C28 C33 118.02(15) . . ? 
C29 C28 C25 121.03(15) . . ? 
C33 C28 C25 120.92(14) . . ? 
C28 C29 C30 121.72(16) . . ? 
C29 C30 C31 120.83(16) . . ? 
C32 C31 C30 117.59(15) . . ? 
C32 C31 C34 122.20(14) . . ? 
C30 C31 C34 120.21(15) . . ? 
C33 C32 C31 121.35(15) . . ? 
C32 C33 C28 120.33(15) . . ? 
N7 C34 N8 107.26(13) . . ? 
N7 C34 C31 126.35(14) . . ? 
N8 C34 C31 126.38(14) . . ? 
N7 C35 C37 106.50(15) . . ? 
N7 C35 C38 109.37(15) . . ? 
C37 C35 C38 110.51(16) . . ? 
N7 C35 C36 100.31(12) . . ? 
C37 C35 C36 114.05(16) . . ? 
C38 C35 C36 115.19(16) . . ? 
N8 C36 C39 110.96(13) . . ? 
N8 C36 C40 106.07(14) . . ? 
C39 C36 C40 109.88(15) . . ? 
N8 C36 C35 99.97(12) . . ? 
C39 C36 C35 115.70(15) . . ? 
C40 C36 C35 113.45(14) . . ? 
C36 C39 Cu1 96.38(10) . . ? 
C36 C40 Cu1 160.55(11) . 1_655 ? 
O6 C41 N10 127.68(13) . . ? 
O6 C41 C41 117.77(17) . 2_775 ? 
N10 C41 C41 114.55(17) . 2_775 ? 
O6 C41 Cu2 42.77(7) . 2_775 ? 
N10 C41 Cu2 170.34(11) . 2_775 ? 
C41 C41 Cu2 75.03(12) 2_775 2_775 ? 
O6 C41 Cu2 169.13(11) . . ? 
N10 C41 Cu2 41.56(7) . . ? 
C41 C41 Cu2 73.01(12) 2_775 . ? 
Cu2 C41 Cu2 148.04(6) 2_775 . ? 
N9 C42 C43 111.73(16) . . ? 
N9 C42 Cu2 36.13(7) . . ? 
C43 C42 Cu2 88.13(10) . . ? 
C42 C43 C44 112.73(17) . . ? 
C42 C43 Cu2 64.75(9) . . ? 
C44 C43 Cu2 69.22(9) . . ? 
N10 C44 C43 112.06(14) . . ? 
N10 C44 Cu2 29.11(6) . . ? 
C43 C44 Cu2 83.80(10) . . ? 
O3 C19 N4 128.29(15) . . ? 
O3 C19 C19 116.76(17) . 2_856 ? 
N4 C19 C19 114.94(16) . 2_856 ? 
O3 C19 Cu1 42.26(8) . 2_856 ? 
N4 C19 Cu1 170.46(11) . 2_856 ? 
C19 C19 Cu1 74.51(12) 2_856 2_856 ? 
O3 C19 Cu1 169.90(12) . . ? 
N4 C19 Cu1 41.63(7) . . ? 
C19 C19 Cu1 73.33(11) 2_856 . ? 
Cu1 C19 Cu1 147.83(7) 2_856 . ? 
C1 N1 C5 117.04(14) . . ? 
C1 N1 Cu1 122.10(11) . . ? 
C5 N1 Cu1 120.85(10) . . ? 
O1 N2 C12 126.59(14) . . ? 
O1 N2 C14 121.74(16) . . ? 
C12 N2 C14 110.71(14) . . ? 
O2 N3 C12 126.77(14) . . ? 
O2 N3 C13 120.99(14) . . ? 
C12 N3 C13 111.73(15) . . ? 
O2 N3 Cu2 21.81(7) . . ? 
C12 N3 Cu2 137.05(11) . . ? 
C13 N3 Cu2 104.61(11) . . ? 
C19 N4 C20 118.30(13) . . ? 
C19 N4 Cu1 112.63(11) . . ? 
C20 N4 Cu1 128.84(10) . . ? 
C19 N4 Cu1 6.48(8) . 2_856 ? 
C20 N4 Cu1 111.94(9) . 2_856 ? 
Cu1 N4 Cu1 119.07(6) . 2_856 ? 
C22 N5 Cu1 117.86(10) . . ? 
C23 N6 C27 116.52(14) . . ? 
C23 N6 Cu2 121.12(12) . . ? 
C27 N6 Cu2 122.36(12) . . ? 
O4 N7 C34 126.99(13) . . ? 
O4 N7 C35 120.97(12) . . ? 
C34 N7 C35 111.61(13) . . ? 
O5 N8 C34 126.84(12) . . ? 
O5 N8 C36 121.61(12) . . ? 
C34 N8 C36 111.13(12) . . ? 
O5 N8 Cu1 32.68(8) . . ? 
C34 N8 Cu1 126.07(11) . . ? 
C36 N8 Cu1 114.55(9) . . ? 
C42 N9 Cu2 118.01(11) . . ? 
C41 N10 C44 117.95(13) . . ? 
C41 N10 Cu2 112.36(10) . . ? 
C44 N10 Cu2 129.65(10) . . ? 
C41 N10 Cu2 6.53(7) . 2_775 ? 
C44 N10 Cu2 111.48(9) . 2_775 ? 
Cu2 N10 Cu2 118.86(5) . 2_775 ? 
O1WB O1W O1WA 42.1(4) . . ? 
O1WB O1WA O1W 39.7(5) . . ? 
O1W O1WB O1WA 98.2(7) . . ? 
N3 O2 Cu2 147.89(10) . . ? 
C19 O3 Cu1 111.83(11) . 2_856 ? 
C19 O3 Cu1 6.89(8) . . ? 
Cu1 O3 Cu1 118.71(5) 2_856 . ? 
N8 O5 Cu1 131.51(11) . . ? 
C41 O6 Cu2 111.14(9) . 2_775 ? 
C41 O6 Cu2 7.42(7) . . ? 
Cu2 O6 Cu2 118.52(4) 2_775 . ? 
Cl1 O7 Cu2 134.62(10) . . ? 
Cl1 O8 Cu2 77.39(9) . . ? 
Cl2 O11 Cu1 125.36(11) . 2_666 ? 
O8 Cl1 O10 109.29(12) . . ? 
O8 Cl1 O9 110.00(12) . . ? 
O10 Cl1 O9 108.55(13) . . ? 
O8 Cl1 O7 110.92(13) . . ? 
O10 Cl1 O7 108.27(12) . . ? 
O9 Cl1 O7 109.76(11) . . ? 
O8 Cl1 Cu2 81.69(10) . . ? 
O10 Cl1 Cu2 113.39(10) . . ? 
O9 Cl1 Cu2 129.35(8) . . ? 
O7 Cl1 Cu2 30.11(8) . . ? 
O11 Cl2 O12 107.21(11) . . ? 
O11 Cl2 O14 112.98(13) . . ? 
O12 Cl2 O14 110.12(12) . . ? 
O11 Cl2 O13 111.30(15) . . ? 
O12 Cl2 O13 104.98(11) . . ? 
O14 Cl2 O13 109.91(11) . . ? 
 
_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    1.037 
_refine_diff_density_min   -0.647 
_refine_diff_density_rms    0.105 


