 
data_xmy-229-cu-000 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C56 H64 Cl4 Cu8 N4 O32' 
_chemical_formula_weight          1955.23 
 
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' 
 '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' 
 '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' 
 
_symmetry_cell_setting            tetragonal 
_symmetry_space_group_name_H-M    'P41 21 2' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y+1/2, x+1/2, z+1/4' 
 '-x, -y, z+1/2' 
 'y+1/2, -x+1/2, z+3/4' 
 'x+1/2, -y+1/2, -z+3/4' 
 'y, x, -z' 
 '-x+1/2, y+1/2, -z+1/4' 
 '-y, -x, -z+1/2' 
 
_cell_length_a                    26.0104(6) 
_cell_length_b                    26.0104(6) 
_cell_length_c                    14.1858(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      9597.3(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.353 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3936 
_exptl_absorpt_coefficient_mu     1.915 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_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          'SuperNova (Mo) X-ray Source' 
_diffrn_radiation_monochromator   'mirror' 
_diffrn_measurement_device_type   'SuperNova' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             24740 
_diffrn_reflns_av_R_equivalents   0.0686 
_diffrn_reflns_av_sigmaI/netI     0.1132 
_diffrn_reflns_limit_h_min        -30 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.98 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              8437 
_reflns_number_gt                 3953 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrysAlisPro, Agilent Technologies'  
_computing_cell_refinement        'CrysAlisPro, Agilent Technologies'  
_computing_data_reduction         'CrysAlisPro, Agilent Technologies'  
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.1746P)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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.00 
_refine_ls_number_reflns          8437 
_refine_ls_number_parameters      431 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1893 
_refine_ls_R_factor_gt            0.0997 
_refine_ls_wR_factor_ref          0.3207 
_refine_ls_wR_factor_gt           0.2679 
_refine_ls_goodness_of_fit_ref    0.971 
_refine_ls_restrained_S_all       0.971 
_refine_ls_shift/su_max           0.052 
_refine_ls_shift/su_mean          0.007 
 
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 0.17882(7) 0.17882(7) 0.0000 0.0854(7) Uani 1 2 d S . . 
Cu2 Cu 0.09965(6) 0.25527(7) 0.04011(14) 0.0863(6) Uani 1 1 d . . . 
Cu3 Cu 0.17956(7) 0.32413(6) -0.03167(15) 0.0879(6) Uani 1 1 d . . . 
Cu4 Cu 0.25700(7) 0.39656(6) -0.09875(15) 0.0869(6) Uani 1 1 d . . . 
Cu5 Cu 0.32498(6) 0.32498(6) 0.0000 0.0836(7) Uani 1 2 d S . . 
O1 O 0.1067(3) 0.1829(4) 0.0350(7) 0.090(3) Uani 1 1 d . . . 
O2 O 0.1086(4) 0.3256(4) 0.0055(7) 0.095(3) Uani 1 1 d . . . 
O3 O 0.1842(3) 0.3893(3) -0.0933(8) 0.098(3) Uani 1 1 d . . . 
O4 O 0.3273(3) 0.3913(4) -0.0613(7) 0.091(3) Uani 1 1 d . . . 
O5 O 0.1764(3) 0.2548(3) 0.0267(7) 0.087(3) Uani 1 1 d . . . 
H5B H 0.1882 0.2584 0.0822 0.130 Uiso 1 1 d R . . 
O6 O 0.2550(3) 0.3226(3) -0.0566(7) 0.078(2) Uani 1 1 d . . . 
H6A H 0.2584 0.3050 -0.1068 0.117 Uiso 1 1 d R . . 
O7 O 0.0952(7) 0.2662(8) 0.2021(11) 0.234(10) Uani 1 1 d . . . 
H7C H 0.1200 0.2684 0.2410 0.281 Uiso 1 1 d R . . 
H7D H 0.0658 0.2685 0.2279 0.281 Uiso 1 1 d R . . 
O8 O 0.2706(6) 0.3821(7) -0.2544(14) 0.225(9) Uani 1 1 d . . . 
H8C H 0.2730 0.4079 -0.2910 0.270 Uiso 1 1 d R . . 
H8D H 0.2733 0.3534 -0.2826 0.270 Uiso 1 1 d R . . 
N1 N 0.0240(4) 0.2535(5) 0.0293(10) 0.101(4) Uani 1 1 d . . . 
H1A H 0.0111 0.2576 0.0877 0.121 Uiso 1 1 d R . . 
N2 N 0.2570(4) 0.4730(4) -0.1068(8) 0.081(3) Uani 1 1 d . . . 
H2B H 0.2628 0.4831 -0.1665 0.097 Uiso 1 1 d R . . 
C1 C 0.0721(6) 0.1497(6) 0.0784(12) 0.093(5) Uani 1 1 d . . . 
C2 C 0.0852(6) 0.1094(6) 0.1303(12) 0.101(5) Uani 1 1 d . . . 
H2A H 0.1199 0.1034 0.1418 0.121 Uiso 1 1 calc R . . 
C3 C 0.0500(8) 0.0765(7) 0.1672(14) 0.120(6) Uani 1 1 d . . . 
H3A H 0.0599 0.0478 0.2018 0.144 Uiso 1 1 calc R . . 
C4 C -0.0037(11) 0.0885(8) 0.150(2) 0.166(11) Uani 1 1 d . . . 
H4A H -0.0297 0.0689 0.1773 0.199 Uiso 1 1 calc R . . 
C5 C -0.0159(6) 0.1308(7) 0.0905(13) 0.109(5) Uani 1 1 d . . . 
H5A H -0.0502 0.1384 0.0779 0.131 Uiso 1 1 calc R . . 
C6 C 0.0209(6) 0.1598(6) 0.0523(12) 0.095(5) Uani 1 1 d . . . 
C7 C 0.0074(6) 0.2012(6) -0.0044(13) 0.098(5) Uani 1 1 d . . . 
H7A H -0.0297 0.2014 -0.0111 0.117 Uiso 1 1 calc R . . 
H7B H 0.0219 0.1956 -0.0665 0.117 Uiso 1 1 calc R . . 
C8 C 0.0077(5) 0.2998(7) -0.0284(13) 0.106(6) Uani 1 1 d . . . 
H8A H 0.0230 0.2967 -0.0905 0.127 Uiso 1 1 calc R . . 
H8B H -0.0293 0.2985 -0.0363 0.127 Uiso 1 1 calc R . . 
C9 C 0.0209(5) 0.3496(4) 0.0090(8) 0.090(4) Uani 1 1 d G . . 
C10 C -0.0171(4) 0.3857(6) 0.0284(9) 0.129(7) Uani 1 1 d G . . 
H10A H -0.0514 0.3776 0.0180 0.155 Uiso 1 1 calc R . . 
C11 C -0.0037(5) 0.4338(5) 0.0631(9) 0.161(10) Uani 1 1 d G . . 
H11A H -0.0291 0.4579 0.0760 0.193 Uiso 1 1 calc R . . 
C12 C 0.0477(6) 0.4459(3) 0.0785(8) 0.153(9) Uani 1 1 d G . . 
H12A H 0.0566 0.4781 0.1017 0.184 Uiso 1 1 calc R . . 
C13 C 0.0857(4) 0.4098(4) 0.0592(8) 0.107(5) Uani 1 1 d G . . 
H13A H 0.1200 0.4179 0.0695 0.128 Uiso 1 1 calc R . . 
C14 C 0.0723(4) 0.3617(4) 0.0245(7) 0.091(4) Uani 1 1 d G . . 
C15 C 0.1529(4) 0.4213(4) -0.1359(7) 0.090(5) Uani 1 1 d G . . 
C16 C 0.1110(4) 0.4020(3) -0.1853(8) 0.106(5) Uani 1 1 d G . . 
H16A H 0.1049 0.3668 -0.1868 0.127 Uiso 1 1 calc R . . 
C17 C 0.0781(4) 0.4354(5) -0.2325(9) 0.152(8) Uiso 1 1 d G . . 
H17A H 0.0501 0.4225 -0.2655 0.182 Uiso 1 1 calc R . . 
C18 C 0.0872(4) 0.4881(5) -0.2302(9) 0.148(7) Uiso 1 1 d G . . 
H18A H 0.0652 0.5104 -0.2618 0.177 Uiso 1 1 calc R . . 
C19 C 0.1291(5) 0.5074(3) -0.1808(9) 0.132(6) Uiso 1 1 d G . . 
H19A H 0.1351 0.5426 -0.1793 0.158 Uiso 1 1 calc R . . 
C20 C 0.1620(4) 0.4740(4) -0.1336(7) 0.090(4) Uani 1 1 d G . . 
C21 C 0.2041(7) 0.4929(6) -0.0752(14) 0.119(6) Uani 1 1 d . . . 
H21A H 0.1977 0.4810 -0.0116 0.142 Uiso 1 1 d R . . 
H21B H 0.2048 0.5302 -0.0739 0.142 Uiso 1 1 d R . . 
C22 C 0.2996(7) 0.4919(6) -0.0453(13) 0.106(5) Uani 1 1 d . . . 
H22A H 0.2975 0.5290 -0.0392 0.127 Uiso 1 1 calc R . . 
H22B H 0.2964 0.4770 0.0171 0.127 Uiso 1 1 calc R . . 
C23 C 0.3497(6) 0.4775(5) -0.0871(12) 0.087(4) Uani 1 1 d . . . 
C24 C 0.3870(9) 0.5112(7) -0.1126(13) 0.138(8) Uani 1 1 d . . . 
H24A H 0.3798 0.5462 -0.1104 0.166 Uiso 1 1 calc R . . 
C25 C 0.4378(8) 0.4948(13) -0.1431(17) 0.171(12) Uani 1 1 d . . . 
H25A H 0.4634 0.5189 -0.1543 0.205 Uiso 1 1 calc R . . 
C26 C 0.4479(9) 0.4419(8) -0.1557(13) 0.120(7) Uani 1 1 d . . . 
H26A H 0.4780 0.4302 -0.1839 0.144 Uiso 1 1 calc R . . 
C27 C 0.4094(6) 0.4078(6) -0.1229(14) 0.112(6) Uani 1 1 d . . . 
H27A H 0.4155 0.3726 -0.1234 0.135 Uiso 1 1 calc R . . 
C28 C 0.3631(5) 0.4262(6) -0.0903(10) 0.085(4) Uani 1 1 d . . . 
Cl1 Cl 0.14681(16) 0.2408(2) -0.2145(4) 0.1047(13) Uani 1 1 d . . . 
O9 O 0.1354(6) 0.2365(7) -0.3093(12) 0.188(7) Uani 1 1 d . . . 
O10 O 0.1719(6) 0.2845(5) -0.1962(12) 0.162(6) Uani 1 1 d . . . 
O11 O 0.1750(5) 0.1984(5) -0.1768(13) 0.159(6) Uani 1 1 d . . . 
O12 O 0.0986(5) 0.2422(7) -0.1677(12) 0.180(7) Uani 1 1 d . . . 
Cl2 Cl 0.24074(19) 0.35288(16) 0.1856(3) 0.0985(12) Uani 1 1 d . . . 
O13 O 0.2877(6) 0.3676(5) 0.1454(17) 0.208(9) Uani 1 1 d . . . 
O14 O 0.2034(7) 0.3676(7) 0.1286(17) 0.234(11) Uani 1 1 d . . . 
O15 O 0.2348(7) 0.3757(6) 0.2755(11) 0.170(6) Uani 1 1 d . . . 
O16 O 0.2402(5) 0.2978(5) 0.1822(10) 0.133(4) 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 O1 1.943(9) 6 ? 
Cu1 O1 1.943(9) . ? 
Cu1 O5 2.014(9) 6 ? 
Cu1 O5 2.014(9) . ? 
Cu1 Cu2 2.9186(18) 6 ? 
Cu1 Cu2 2.9186(18) . ? 
Cu2 O1 1.894(9) . ? 
Cu2 O2 1.908(10) . ? 
Cu2 N1 1.975(10) . ? 
Cu2 O5 2.005(8) . ? 
Cu2 O7 2.318(16) . ? 
Cu2 Cu3 2.927(2) . ? 
Cu3 O3 1.912(10) . ? 
Cu3 O2 1.921(10) . ? 
Cu3 O5 1.985(8) . ? 
Cu3 O6 1.994(9) . ? 
Cu3 Cu4 2.918(2) . ? 
Cu4 O3 1.906(9) . ? 
Cu4 O4 1.910(9) . ? 
Cu4 N2 1.992(10) . ? 
Cu4 O6 2.016(8) . ? 
Cu4 O8 2.267(19) . ? 
Cu4 Cu5 2.9248(17) . ? 
Cu5 O4 1.933(9) 6 ? 
Cu5 O4 1.933(9) . ? 
Cu5 O6 1.991(8) . ? 
Cu5 O6 1.991(8) 6 ? 
Cu5 Cu4 2.9248(17) 6 ? 
O1 C1 1.391(16) . ? 
O2 C14 1.358(11) . ? 
O3 C15 1.311(11) . ? 
O4 C28 1.365(15) . ? 
O5 H5B 0.8500 . ? 
O6 H6A 0.8500 . ? 
O7 H7C 0.8502 . ? 
O7 H7D 0.8499 . ? 
O8 H8C 0.8500 . ? 
O8 H8D 0.8500 . ? 
N1 C7 1.505(17) . ? 
N1 C8 1.515(17) . ? 
N1 H1A 0.9000 . ? 
N2 C22 1.493(18) . ? 
N2 C21 1.537(19) . ? 
N2 H2B 0.9001 . ? 
C1 C2 1.33(2) . ? 
C1 C6 1.41(2) . ? 
C2 C3 1.36(2) . ? 
C2 H2A 0.9300 . ? 
C3 C4 1.45(3) . ? 
C3 H3A 0.9300 . ? 
C4 C5 1.42(3) . ? 
C4 H4A 0.9300 . ? 
C5 C6 1.334(19) . ? 
C5 H5A 0.9300 . ? 
C6 C7 1.39(2) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 C9 1.442(18) . ? 
C8 H8A 0.9700 . ? 
C8 H8B 0.9700 . ? 
C9 C10 1.3900 . ? 
C9 C14 1.3900 . ? 
C10 C11 1.3900 . ? 
C10 H10A 0.9300 . ? 
C11 C12 1.3900 . ? 
C11 H11A 0.9300 . ? 
C12 C13 1.3900 . ? 
C12 H12A 0.9300 . ? 
C13 C14 1.3900 . ? 
C13 H13A 0.9300 . ? 
C15 C16 1.3900 . ? 
C15 C20 1.3900 . ? 
C16 C17 1.3900 . ? 
C16 H16A 0.9300 . ? 
C17 C18 1.3900 . ? 
C17 H17A 0.9300 . ? 
C18 C19 1.3900 . ? 
C18 H18A 0.9300 . ? 
C19 C20 1.3900 . ? 
C19 H19A 0.9300 . ? 
C20 C21 1.460(18) . ? 
C21 H21A 0.9700 . ? 
C21 H21B 0.9700 . ? 
C22 C23 1.48(2) . ? 
C22 H22A 0.9700 . ? 
C22 H22B 0.9700 . ? 
C23 C24 1.36(2) . ? 
C23 C28 1.378(19) . ? 
C24 C25 1.45(3) . ? 
C24 H24A 0.9300 . ? 
C25 C26 1.41(3) . ? 
C25 H25A 0.9300 . ? 
C26 C27 1.42(2) . ? 
C26 H26A 0.9300 . ? 
C27 C28 1.38(2) . ? 
C27 H27A 0.9300 . ? 
Cl1 O10 1.337(14) . ? 
Cl1 O9 1.381(16) . ? 
Cl1 O12 1.419(13) . ? 
Cl1 O11 1.427(14) . ? 
Cl2 O14 1.321(18) . ? 
Cl2 O13 1.401(17) . ? 
Cl2 O15 1.415(16) . ? 
Cl2 O16 1.434(12) . ? 
 
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 Cu1 O1 99.8(6) 6 . ? 
O1 Cu1 O5 82.4(4) 6 6 ? 
O1 Cu1 O5 175.8(4) . 6 ? 
O1 Cu1 O5 175.8(4) 6 . ? 
O1 Cu1 O5 82.4(4) . . ? 
O5 Cu1 O5 95.6(4) 6 . ? 
O1 Cu1 Cu2 39.8(3) 6 6 ? 
O1 Cu1 Cu2 138.2(3) . 6 ? 
O5 Cu1 Cu2 43.3(2) 6 6 ? 
O5 Cu1 Cu2 138.7(2) . 6 ? 
O1 Cu1 Cu2 138.2(3) 6 . ? 
O1 Cu1 Cu2 39.8(3) . . ? 
O5 Cu1 Cu2 138.7(2) 6 . ? 
O5 Cu1 Cu2 43.3(2) . . ? 
Cu2 Cu1 Cu2 178.03(11) 6 . ? 
O1 Cu2 O2 158.7(4) . . ? 
O1 Cu2 N1 94.1(4) . . ? 
O2 Cu2 N1 97.1(5) . . ? 
O1 Cu2 O5 83.9(3) . . ? 
O2 Cu2 O5 82.0(4) . . ? 
N1 Cu2 O5 169.9(5) . . ? 
O1 Cu2 O7 99.4(6) . . ? 
O2 Cu2 O7 98.3(6) . . ? 
N1 Cu2 O7 91.7(6) . . ? 
O5 Cu2 O7 98.3(5) . . ? 
O1 Cu2 Cu1 41.1(3) . . ? 
O2 Cu2 Cu1 121.2(3) . . ? 
N1 Cu2 Cu1 132.2(4) . . ? 
O5 Cu2 Cu1 43.5(2) . . ? 
O7 Cu2 Cu1 108.2(6) . . ? 
O1 Cu2 Cu3 121.8(3) . . ? 
O2 Cu2 Cu3 40.3(3) . . ? 
N1 Cu2 Cu3 134.0(4) . . ? 
O5 Cu2 Cu3 42.6(2) . . ? 
O7 Cu2 Cu3 107.8(4) . . ? 
Cu1 Cu2 Cu3 81.25(7) . . ? 
O3 Cu3 O2 99.7(4) . . ? 
O3 Cu3 O5 177.1(4) . . ? 
O2 Cu3 O5 82.1(4) . . ? 
O3 Cu3 O6 82.8(4) . . ? 
O2 Cu3 O6 174.3(4) . . ? 
O5 Cu3 O6 95.5(3) . . ? 
O3 Cu3 Cu4 40.1(3) . . ? 
O2 Cu3 Cu4 137.8(3) . . ? 
O5 Cu3 Cu4 138.7(2) . . ? 
O6 Cu3 Cu4 43.6(2) . . ? 
O3 Cu3 Cu2 138.3(3) . . ? 
O2 Cu3 Cu2 40.0(3) . . ? 
O5 Cu3 Cu2 43.1(2) . . ? 
O6 Cu3 Cu2 138.4(2) . . ? 
Cu4 Cu3 Cu2 177.43(9) . . ? 
O3 Cu4 O4 159.1(4) . . ? 
O3 Cu4 N2 95.8(4) . . ? 
O4 Cu4 N2 95.0(4) . . ? 
O3 Cu4 O6 82.4(4) . . ? 
O4 Cu4 O6 82.8(3) . . ? 
N2 Cu4 O6 166.0(4) . . ? 
O3 Cu4 O8 100.3(5) . . ? 
O4 Cu4 O8 96.3(5) . . ? 
N2 Cu4 O8 96.3(6) . . ? 
O6 Cu4 O8 97.7(6) . . ? 
O3 Cu4 Cu3 40.2(3) . . ? 
O4 Cu4 Cu3 121.6(3) . . ? 
N2 Cu4 Cu3 131.6(3) . . ? 
O6 Cu4 Cu3 43.0(2) . . ? 
O8 Cu4 Cu3 108.5(5) . . ? 
O3 Cu4 Cu5 121.3(3) . . ? 
O4 Cu4 Cu5 40.7(3) . . ? 
N2 Cu4 Cu5 131.5(3) . . ? 
O6 Cu4 Cu5 42.8(2) . . ? 
O8 Cu4 Cu5 105.5(5) . . ? 
Cu3 Cu4 Cu5 81.38(7) . . ? 
O4 Cu5 O4 98.4(5) 6 . ? 
O4 Cu5 O6 177.0(4) 6 . ? 
O4 Cu5 O6 82.9(3) . . ? 
O4 Cu5 O6 82.9(3) 6 6 ? 
O4 Cu5 O6 177.0(4) . 6 ? 
O6 Cu5 O6 96.0(5) . 6 ? 
O4 Cu5 Cu4 40.1(3) 6 6 ? 
O4 Cu5 Cu4 137.3(3) . 6 ? 
O6 Cu5 Cu4 139.1(2) . 6 ? 
O6 Cu5 Cu4 43.5(2) 6 6 ? 
O4 Cu5 Cu4 137.3(3) 6 . ? 
O4 Cu5 Cu4 40.1(3) . . ? 
O6 Cu5 Cu4 43.5(2) . . ? 
O6 Cu5 Cu4 139.1(2) 6 . ? 
Cu4 Cu5 Cu4 177.40(11) 6 . ? 
C1 O1 Cu2 122.4(9) . . ? 
C1 O1 Cu1 134.9(9) . . ? 
Cu2 O1 Cu1 99.1(4) . . ? 
C14 O2 Cu2 121.9(8) . . ? 
C14 O2 Cu3 137.4(8) . . ? 
Cu2 O2 Cu3 99.7(5) . . ? 
C15 O3 Cu4 122.4(8) . . ? 
C15 O3 Cu3 137.3(7) . . ? 
Cu4 O3 Cu3 99.7(4) . . ? 
C28 O4 Cu4 121.5(8) . . ? 
C28 O4 Cu5 138.7(9) . . ? 
Cu4 O4 Cu5 99.1(4) . . ? 
Cu3 O5 Cu2 94.4(3) . . ? 
Cu3 O5 Cu1 144.3(5) . . ? 
Cu2 O5 Cu1 93.2(3) . . ? 
Cu3 O5 H5B 105.7 . . ? 
Cu2 O5 H5B 105.7 . . ? 
Cu1 O5 H5B 105.7 . . ? 
Cu5 O6 Cu3 145.8(5) . . ? 
Cu5 O6 Cu4 93.8(3) . . ? 
Cu3 O6 Cu4 93.4(3) . . ? 
Cu5 O6 H6A 105.0 . . ? 
Cu3 O6 H6A 105.2 . . ? 
Cu4 O6 H6A 105.1 . . ? 
Cu2 O7 H7C 127.8 . . ? 
Cu2 O7 H7D 118.7 . . ? 
H7C O7 H7D 113.5 . . ? 
Cu4 O8 H8C 118.4 . . ? 
Cu4 O8 H8D 128.2 . . ? 
H8C O8 H8D 113.5 . . ? 
C7 N1 C8 117.8(13) . . ? 
C7 N1 Cu2 109.3(9) . . ? 
C8 N1 Cu2 107.5(8) . . ? 
C7 N1 H1A 107.0 . . ? 
C8 N1 H1A 107.4 . . ? 
Cu2 N1 H1A 107.3 . . ? 
C22 N2 C21 112.5(12) . . ? 
C22 N2 Cu4 107.2(8) . . ? 
C21 N2 Cu4 108.7(8) . . ? 
C22 N2 H2B 109.3 . . ? 
C21 N2 H2B 109.0 . . ? 
Cu4 N2 H2B 110.2 . . ? 
C2 C1 O1 124.6(14) . . ? 
C2 C1 C6 122.5(15) . . ? 
O1 C1 C6 112.5(14) . . ? 
C1 C2 C3 122.6(17) . . ? 
C1 C2 H2A 118.7 . . ? 
C3 C2 H2A 118.7 . . ? 
C2 C3 C4 116.6(17) . . ? 
C2 C3 H3A 121.7 . . ? 
C4 C3 H3A 121.7 . . ? 
C5 C4 C3 118.7(17) . . ? 
C5 C4 H4A 120.7 . . ? 
C3 C4 H4A 120.7 . . ? 
C6 C5 C4 121.2(17) . . ? 
C6 C5 H5A 119.4 . . ? 
C4 C5 H5A 119.4 . . ? 
C5 C6 C7 119.5(16) . . ? 
C5 C6 C1 117.9(16) . . ? 
C7 C6 C1 122.4(14) . . ? 
C6 C7 N1 116.4(14) . . ? 
C6 C7 H7A 108.2 . . ? 
N1 C7 H7A 108.2 . . ? 
C6 C7 H7B 108.2 . . ? 
N1 C7 H7B 108.2 . . ? 
H7A C7 H7B 107.3 . . ? 
C9 C8 N1 116.7(13) . . ? 
C9 C8 H8A 108.1 . . ? 
N1 C8 H8A 108.1 . . ? 
C9 C8 H8B 108.1 . . ? 
N1 C8 H8B 108.1 . . ? 
H8A C8 H8B 107.3 . . ? 
C10 C9 C14 120.0 . . ? 
C10 C9 C8 120.6(10) . . ? 
C14 C9 C8 119.4(10) . . ? 
C9 C10 C11 120.0 . . ? 
C9 C10 H10A 120.0 . . ? 
C11 C10 H10A 120.0 . . ? 
C12 C11 C10 120.0 . . ? 
C12 C11 H11A 120.0 . . ? 
C10 C11 H11A 120.0 . . ? 
C11 C12 C13 120.0 . . ? 
C11 C12 H12A 120.0 . . ? 
C13 C12 H12A 120.0 . . ? 
C14 C13 C12 120.0 . . ? 
C14 C13 H13A 120.0 . . ? 
C12 C13 H13A 120.0 . . ? 
O2 C14 C13 121.3(9) . . ? 
O2 C14 C9 118.7(9) . . ? 
C13 C14 C9 120.0 . . ? 
O3 C15 C16 119.3(9) . . ? 
O3 C15 C20 120.7(9) . . ? 
C16 C15 C20 120.0 . . ? 
C17 C16 C15 120.0 . . ? 
C17 C16 H16A 120.0 . . ? 
C15 C16 H16A 120.0 . . ? 
C16 C17 C18 120.0 . . ? 
C16 C17 H17A 120.0 . . ? 
C18 C17 H17A 120.0 . . ? 
C17 C18 C19 120.0 . . ? 
C17 C18 H18A 120.0 . . ? 
C19 C18 H18A 120.0 . . ? 
C20 C19 C18 120.0 . . ? 
C20 C19 H19A 120.0 . . ? 
C18 C19 H19A 120.0 . . ? 
C19 C20 C15 120.0 . . ? 
C19 C20 C21 121.6(10) . . ? 
C15 C20 C21 118.2(10) . . ? 
C20 C21 N2 113.2(13) . . ? 
C20 C21 H21A 106.9 . . ? 
N2 C21 H21A 108.5 . . ? 
C20 C21 H21B 111.2 . . ? 
N2 C21 H21B 109.1 . . ? 
H21A C21 H21B 107.8 . . ? 
C23 C22 N2 109.6(13) . . ? 
C23 C22 H22A 109.8 . . ? 
N2 C22 H22A 109.8 . . ? 
C23 C22 H22B 109.8 . . ? 
N2 C22 H22B 109.8 . . ? 
H22A C22 H22B 108.2 . . ? 
C24 C23 C28 115.7(16) . . ? 
C24 C23 C22 124.9(16) . . ? 
C28 C23 C22 118.9(13) . . ? 
C23 C24 C25 123(2) . . ? 
C23 C24 H24A 118.7 . . ? 
C25 C24 H24A 118.7 . . ? 
C26 C25 C24 120(2) . . ? 
C26 C25 H25A 120.2 . . ? 
C24 C25 H25A 120.2 . . ? 
C25 C26 C27 116(2) . . ? 
C25 C26 H26A 122.1 . . ? 
C27 C26 H26A 122.0 . . ? 
C28 C27 C26 120.7(16) . . ? 
C28 C27 H27A 119.7 . . ? 
C26 C27 H27A 119.6 . . ? 
O4 C28 C27 117.8(14) . . ? 
O4 C28 C23 117.4(13) . . ? 
C27 C28 C23 124.8(14) . . ? 
O10 Cl1 O9 111.2(11) . . ? 
O10 Cl1 O12 108.6(10) . . ? 
O9 Cl1 O12 105.5(10) . . ? 
O10 Cl1 O11 109.5(9) . . ? 
O9 Cl1 O11 114.5(11) . . ? 
O12 Cl1 O11 107.3(11) . . ? 
O14 Cl2 O13 108.2(15) . . ? 
O14 Cl2 O15 110.4(12) . . ? 
O13 Cl2 O15 110.4(11) . . ? 
O14 Cl2 O16 105.2(10) . . ? 
O13 Cl2 O16 105.5(8) . . ? 
O15 Cl2 O16 116.6(9) . . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              24.99 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    1.135 
_refine_diff_density_min   -0.499 
_refine_diff_density_rms    0.134 
