# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 186/1708
 
data_cvdd 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          C60H48N18O12P6Cl10Cu5 
_chemical_formula_sum 
 'C30 H24 Cl5 Cu2.50 N9 O6 P3' 
_chemical_formula_weight          1035.59 
 
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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'   0.3201   1.2651 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    C2/c 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    25.205(6) 
_cell_length_b                    20.141(4) 
_cell_length_c                    17.587(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  114.145(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      8147(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     168(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'wedge' 
_exptl_crystal_colour             'green' 
_exptl_crystal_size_max           0.96 
_exptl_crystal_size_mid           0.54 
_exptl_crystal_size_min           0.35 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.689 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4140 
_exptl_absorpt_coefficient_mu     1.797 
_exptl_absorpt_correction_type    'SADABS' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       168(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             52215 
_diffrn_reflns_av_R_equivalents   0.0319 
_diffrn_reflns_av_sigmaI/netI     0.0212 
_diffrn_reflns_limit_h_min        -31 
_diffrn_reflns_limit_h_max        31 
_diffrn_reflns_limit_k_min        -25 
_diffrn_reflns_limit_k_max        25 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.02 
_diffrn_reflns_theta_max          26.46 
_reflns_number_total              8326 
_reflns_number_gt                 6782 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The highest residual peak of 1.35 e/A^3 is located 3.04 A from O5. 
The data set contained 100 systematic absence violations, however 
the close agreement of the final R1 (0.034, observed data) and the 
intrinsic R value of the data (0.0319), would appear to justify
 the selection of the space group C2/c.  
; 
 
_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^)+(0.0437P)^2^+22.6098P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8326 
_refine_ls_number_parameters      501 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0479 
_refine_ls_R_factor_gt            0.0337 
_refine_ls_wR_factor_ref          0.0930 
_refine_ls_wR_factor_gt           0.0849 
_refine_ls_goodness_of_fit_ref    1.069 
_refine_ls_restrained_S_all       1.069 
_refine_ls_shift/su_max           0.072 
_refine_ls_shift/su_mean          0.003 
 
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 0.092981(15) 0.159045(17) 0.57993(2) 0.02482(9) Uani 1 1 d . . . 
Cu2 Cu 0.0000 0.34130(2) 0.2500 0.02236(11) Uani 1 2 d S . . 
Cu3 Cu 0.230396(18) 0.330461(18) 0.99000(3) 0.03366(11) Uani 1 1 d . . . 
Cl1 Cl 0.08891(3) 0.05811(4) 0.63202(5) 0.03290(17) Uani 1 1 d . . . 
Cl2 Cl 0.02933(3) 0.27080(4) 0.17803(5) 0.03107(16) Uani 1 1 d . . . 
Cl3 Cl 0.26766(5) 0.41639(5) 0.95172(8) 0.0598(3) Uani 1 1 d . . . 
Cl4 Cl 0.15943(3) 0.38095(4) 1.01156(5) 0.03310(17) Uani 1 1 d . . . 
Cl5 Cl 0.24738(4) 0.25091(4) 0.90794(5) 0.0411(2) Uani 1 1 d . . . 
P1 P 0.06360(3) 0.30880(4) 0.55434(4) 0.02119(15) Uani 1 1 d . . . 
P2 P 0.13038(3) 0.25472(4) 0.47434(4) 0.02356(16) Uani 1 1 d . . . 
P3 P 0.10626(3) 0.38863(4) 0.46643(4) 0.02422(16) Uani 1 1 d . . . 
O1 O 0.00061(8) 0.28330(9) 0.53994(12) 0.0242(4) Uani 1 1 d . . . 
O2 O 0.08910(9) 0.32463(10) 0.65076(12) 0.0276(4) Uani 1 1 d . . . 
O3 O 0.10446(9) 0.21283(10) 0.39158(12) 0.0275(4) Uani 1 1 d . . . 
O4 O 0.19122(9) 0.21857(11) 0.52209(13) 0.0317(5) Uani 1 1 d . . . 
O5 O 0.06877(9) 0.42846(10) 0.38379(12) 0.0281(4) Uani 1 1 d . . . 
O6 O 0.15383(9) 0.44366(10) 0.51214(12) 0.0305(5) Uani 1 1 d . . . 
N1 N 0.09589(10) 0.24788(11) 0.53253(14) 0.0219(5) Uani 1 1 d . . . 
N2 N 0.13658(11) 0.32667(13) 0.44544(16) 0.0293(5) Uani 1 1 d . . . 
N3 N 0.06252(10) 0.37599(12) 0.50882(14) 0.0252(5) Uani 1 1 d . . . 
N16 N 0.00278(10) 0.16855(11) 0.51559(15) 0.0238(5) Uani 1 1 d . . . 
N26 N 0.08345(11) 0.21865(13) 0.69900(15) 0.0290(5) Uani 1 1 d . . . 
N36 N 0.10212(14) 0.11083(13) 0.45121(17) 0.0377(6) Uani 1 1 d . . . 
N46 N 0.18360(11) 0.16651(13) 0.63642(15) 0.0283(5) Uani 1 1 d . . . 
N56 N 0.05872(10) 0.41202(12) 0.25121(14) 0.0256(5) Uani 1 1 d . . . 
N66 N 0.19419(11) 0.37764(13) 0.62877(16) 0.0325(6) Uani 1 1 d . . . 
C11 C -0.02728(12) 0.22497(13) 0.50260(16) 0.0219(5) Uani 1 1 d . . . 
C12 C -0.08685(12) 0.23055(15) 0.45894(18) 0.0264(6) Uani 1 1 d . . . 
H12 H -0.1059 0.2722 0.4523 0.032 Uiso 1 1 calc R . . 
C13 C -0.11768(13) 0.17317(16) 0.4253(2) 0.0344(7) Uani 1 1 d . . . 
H13 H -0.1588 0.1743 0.3963 0.041 Uiso 1 1 calc R . . 
C14 C -0.08739(14) 0.11361(16) 0.4346(2) 0.0379(8) Uani 1 1 d . . . 
H14 H -0.1075 0.0739 0.4102 0.045 Uiso 1 1 calc R . . 
C15 C -0.02834(14) 0.11311(15) 0.47931(19) 0.0315(7) Uani 1 1 d . . . 
H15 H -0.0081 0.0723 0.4854 0.038 Uiso 1 1 calc R . . 
C21 C 0.08469(12) 0.28342(15) 0.71110(18) 0.0272(6) Uani 1 1 d . . . 
C22 C 0.08349(15) 0.31447(17) 0.7804(2) 0.0363(7) Uani 1 1 d . . . 
H22 H 0.0849 0.3615 0.7855 0.044 Uiso 1 1 calc R . . 
C23 C 0.08011(17) 0.27463(19) 0.8416(2) 0.0439(9) Uani 1 1 d . . . 
H23 H 0.0791 0.2936 0.8905 0.053 Uiso 1 1 calc R . . 
C24 C 0.07813(17) 0.20617(19) 0.8310(2) 0.0445(9) Uani 1 1 d . . . 
H24 H 0.0758 0.1776 0.8725 0.053 Uiso 1 1 calc R . . 
C25 C 0.07966(16) 0.18040(17) 0.7596(2) 0.0392(8) Uani 1 1 d . . . 
H25 H 0.0780 0.1336 0.7526 0.047 Uiso 1 1 calc R . . 
C31 C 0.09633(14) 0.14473(15) 0.38397(19) 0.0302(7) Uani 1 1 d . . . 
C32 C 0.0826(2) 0.11874(19) 0.3060(2) 0.0495(10) Uani 1 1 d . . . 
H32 H 0.0779 0.1462 0.2597 0.059 Uiso 1 1 calc R . . 
C33 C 0.0759(3) 0.0507(2) 0.2983(3) 0.0739(15) Uani 1 1 d . . . 
H33 H 0.0659 0.0300 0.2457 0.089 Uiso 1 1 calc R . . 
C34 C 0.0838(3) 0.0131(2) 0.3670(3) 0.0820(18) Uani 1 1 d . . . 
H34 H 0.0805 -0.0339 0.3630 0.098 Uiso 1 1 calc R . . 
C35 C 0.0965(2) 0.04420(19) 0.4413(3) 0.0615(12) Uani 1 1 d . . . 
H35 H 0.1016 0.0177 0.4885 0.074 Uiso 1 1 calc R . . 
C41 C 0.21602(13) 0.19896(16) 0.60463(18) 0.0287(6) Uani 1 1 d . . . 
C42 C 0.27471(14) 0.21253(18) 0.6477(2) 0.0381(8) Uani 1 1 d . . . 
H42 H 0.2952 0.2375 0.6225 0.046 Uiso 1 1 calc R . . 
C43 C 0.30252(15) 0.1890(2) 0.7275(2) 0.0439(9) Uani 1 1 d . . . 
H43 H 0.3430 0.1961 0.7582 0.053 Uiso 1 1 calc R . . 
C44 C 0.27020(15) 0.15453(19) 0.7625(2) 0.0409(8) Uani 1 1 d . . . 
H44 H 0.2883 0.1379 0.8178 0.049 Uiso 1 1 calc R . . 
C45 C 0.21184(14) 0.14492(17) 0.71610(19) 0.0349(7) Uani 1 1 d . . . 
H45 H 0.1901 0.1220 0.7410 0.042 Uiso 1 1 calc R . . 
C51 C 0.08780(12) 0.44391(14) 0.32205(18) 0.0266(6) Uani 1 1 d . . . 
C52 C 0.13078(14) 0.49059(16) 0.3336(2) 0.0369(8) Uani 1 1 d . . . 
H52 H 0.1506 0.5121 0.3857 0.044 Uiso 1 1 calc R . . 
C53 C 0.14357(16) 0.50442(18) 0.2665(2) 0.0436(9) Uani 1 1 d . . . 
H53 H 0.1730 0.5357 0.2716 0.052 Uiso 1 1 calc R . . 
C54 C 0.11335(16) 0.47257(19) 0.1914(2) 0.0425(8) Uani 1 1 d . . . 
H54 H 0.1216 0.4821 0.1444 0.051 Uiso 1 1 calc R . . 
C55 C 0.07125(14) 0.42690(17) 0.1856(2) 0.0335(7) Uani 1 1 d . . . 
H55 H 0.0504 0.4052 0.1339 0.040 Uiso 1 1 calc R . . 
C61 C 0.19835(12) 0.43135(15) 0.58944(18) 0.0274(6) Uani 1 1 d . . . 
C62 C 0.24208(15) 0.47858(17) 0.6180(2) 0.0458(9) Uani 1 1 d . . . 
H62 H 0.2436 0.5152 0.5850 0.055 Uiso 1 1 calc R . . 
C63 C 0.28336(19) 0.4685(2) 0.6983(3) 0.0732(16) Uani 1 1 d . . . 
H63 H 0.3146 0.4989 0.7229 0.088 Uiso 1 1 calc R . . 
C64 C 0.2786(2) 0.4134(2) 0.7426(3) 0.0728(15) Uani 1 1 d . . . 
H64 H 0.3060 0.4068 0.7984 0.087 Uiso 1 1 calc R . . 
C65 C 0.23476(16) 0.36872(19) 0.7062(2) 0.0443(9) Uani 1 1 d . . . 
H65 H 0.2330 0.3304 0.7366 0.053 Uiso 1 1 calc R . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Cu1 0.02372(18) 0.02507(18) 0.02450(18) 0.00596(14) 0.00868(14) 0.00218(14) 
Cu2 0.0211(2) 0.0251(2) 0.0190(2) 0.000 0.00632(18) 0.000 
Cu3 0.0421(2) 0.0246(2) 0.0377(2) 0.00124(16) 0.01974(18) 0.00518(16) 
Cl1 0.0416(4) 0.0258(4) 0.0312(4) 0.0084(3) 0.0148(3) 0.0049(3) 
Cl2 0.0331(4) 0.0325(4) 0.0284(4) -0.0034(3) 0.0134(3) 0.0031(3) 
Cl3 0.0734(7) 0.0329(5) 0.0991(8) 0.0093(5) 0.0619(7) 0.0067(4) 
Cl4 0.0352(4) 0.0260(4) 0.0376(4) -0.0014(3) 0.0143(3) 0.0021(3) 
Cl5 0.0601(5) 0.0317(4) 0.0364(4) 0.0023(3) 0.0245(4) 0.0112(4) 
P1 0.0218(3) 0.0223(3) 0.0185(3) -0.0024(3) 0.0073(3) -0.0027(3) 
P2 0.0237(4) 0.0270(4) 0.0216(3) 0.0023(3) 0.0110(3) 0.0006(3) 
P3 0.0253(4) 0.0239(4) 0.0189(3) 0.0004(3) 0.0043(3) -0.0054(3) 
O1 0.0229(10) 0.0224(10) 0.0289(10) -0.0060(8) 0.0122(8) -0.0033(8) 
O2 0.0328(11) 0.0296(11) 0.0196(10) -0.0037(8) 0.0099(9) -0.0089(9) 
O3 0.0352(11) 0.0264(11) 0.0220(10) 0.0027(8) 0.0127(9) 0.0035(9) 
O4 0.0252(10) 0.0461(13) 0.0266(11) 0.0070(9) 0.0136(9) 0.0068(9) 
O5 0.0274(10) 0.0323(11) 0.0189(10) 0.0027(8) 0.0038(8) -0.0057(9) 
O6 0.0280(11) 0.0288(11) 0.0231(10) 0.0042(8) -0.0014(8) -0.0090(9) 
N1 0.0219(11) 0.0234(12) 0.0205(11) 0.0016(9) 0.0088(9) 0.0010(9) 
N2 0.0323(13) 0.0303(13) 0.0287(13) 0.0025(10) 0.0162(11) -0.0034(10) 
N3 0.0272(12) 0.0236(12) 0.0223(12) -0.0017(10) 0.0077(10) -0.0009(10) 
N16 0.0240(12) 0.0223(12) 0.0232(12) 0.0006(9) 0.0076(10) -0.0005(9) 
N26 0.0340(14) 0.0334(14) 0.0224(12) -0.0002(10) 0.0145(11) -0.0018(11) 
N36 0.0594(19) 0.0272(14) 0.0344(15) 0.0006(11) 0.0271(14) 0.0054(13) 
N46 0.0260(12) 0.0351(14) 0.0230(12) 0.0025(10) 0.0092(10) 0.0060(10) 
N56 0.0243(12) 0.0285(13) 0.0219(12) 0.0011(10) 0.0073(10) -0.0011(10) 
N66 0.0298(13) 0.0377(15) 0.0256(13) 0.0054(11) 0.0069(11) 0.0005(11) 
C11 0.0272(14) 0.0226(13) 0.0178(13) -0.0025(10) 0.0110(11) -0.0047(11) 
C12 0.0243(14) 0.0300(15) 0.0247(14) -0.0006(12) 0.0099(12) 0.0014(12) 
C13 0.0229(15) 0.0380(18) 0.0363(17) -0.0050(14) 0.0059(13) -0.0060(13) 
C14 0.0362(18) 0.0273(16) 0.0407(18) -0.0030(14) 0.0061(15) -0.0088(13) 
C15 0.0337(16) 0.0235(15) 0.0332(16) -0.0004(12) 0.0094(13) -0.0020(12) 
C21 0.0232(14) 0.0356(16) 0.0219(14) -0.0005(12) 0.0082(11) -0.0053(12) 
C22 0.0458(19) 0.0384(18) 0.0278(16) -0.0082(14) 0.0181(14) -0.0124(15) 
C23 0.059(2) 0.053(2) 0.0261(16) -0.0111(15) 0.0236(16) -0.0171(18) 
C24 0.061(2) 0.049(2) 0.0290(17) 0.0000(15) 0.0238(17) -0.0118(18) 
C25 0.056(2) 0.0350(17) 0.0340(18) 0.0014(14) 0.0257(16) -0.0037(15) 
C31 0.0376(17) 0.0245(15) 0.0305(16) -0.0013(12) 0.0158(13) 0.0071(12) 
C32 0.081(3) 0.038(2) 0.0361(19) -0.0044(15) 0.030(2) 0.0025(19) 
C33 0.142(5) 0.038(2) 0.055(3) -0.017(2) 0.053(3) -0.002(3) 
C34 0.172(6) 0.0244(19) 0.078(3) -0.012(2) 0.081(4) 0.000(3) 
C35 0.118(4) 0.0281(18) 0.058(3) 0.0030(17) 0.055(3) 0.009(2) 
C41 0.0263(15) 0.0362(16) 0.0249(14) 0.0012(12) 0.0117(12) 0.0094(12) 
C42 0.0242(15) 0.052(2) 0.0398(18) -0.0001(16) 0.0152(14) 0.0056(14) 
C43 0.0251(16) 0.060(2) 0.0408(19) -0.0052(17) 0.0073(14) 0.0121(15) 
C44 0.0368(18) 0.056(2) 0.0236(16) 0.0022(15) 0.0058(14) 0.0174(16) 
C45 0.0358(17) 0.0453(19) 0.0240(15) 0.0086(13) 0.0126(13) 0.0114(14) 
C51 0.0257(14) 0.0278(15) 0.0223(14) 0.0064(11) 0.0058(11) 0.0011(12) 
C52 0.0372(18) 0.0328(17) 0.0334(17) -0.0002(13) 0.0072(14) -0.0126(14) 
C53 0.0408(19) 0.042(2) 0.048(2) 0.0052(16) 0.0180(16) -0.0150(15) 
C54 0.045(2) 0.048(2) 0.0408(19) 0.0057(16) 0.0241(16) -0.0064(16) 
C55 0.0319(16) 0.0408(18) 0.0288(16) -0.0003(13) 0.0132(13) -0.0022(14) 
C61 0.0226(14) 0.0302(15) 0.0230(14) -0.0036(12) 0.0029(11) 0.0000(12) 
C62 0.0329(18) 0.0298(17) 0.053(2) 0.0032(16) -0.0039(16) -0.0037(14) 
C63 0.051(2) 0.043(2) 0.074(3) -0.004(2) -0.027(2) -0.0103(19) 
C64 0.068(3) 0.058(3) 0.043(2) 0.001(2) -0.027(2) 0.009(2) 
C65 0.046(2) 0.050(2) 0.0265(17) 0.0066(15) 0.0041(15) 0.0145(17) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Cu1 N1 1.988(2) . ? 
Cu1 N46 2.090(3) . ? 
Cu1 N16 2.093(2) . ? 
Cu1 Cl1 2.2492(9) . ? 
Cu1 N26 2.509(3) . ? 
Cu1 N36 2.559(3) . ? 
Cu2 N56 2.048(2) . ? 
Cu2 N56 2.048(2) 2 ? 
Cu2 Cl2 2.2204(8) . ? 
Cu2 Cl2 2.2204(8) 2 ? 
Cu3 Cl3 2.2019(11) . ? 
Cu3 Cl4 2.2208(10) . ? 
Cu3 Cl5 2.3104(9) . ? 
Cu3 Cl5 2.3236(10) 7_557 ? 
Cl5 Cu3 2.3236(10) 7_557 ? 
P1 N3 1.567(2) . ? 
P1 O2 1.581(2) . ? 
P1 O1 1.587(2) . ? 
P1 N1 1.603(2) . ? 
P2 N2 1.565(3) . ? 
P2 O3 1.575(2) . ? 
P2 O4 1.592(2) . ? 
P2 N1 1.597(2) . ? 
P3 N2 1.584(3) . ? 
P3 N3 1.584(3) . ? 
P3 O6 1.589(2) . ? 
P3 O5 1.589(2) . ? 
O1 C11 1.389(3) . ? 
O2 C21 1.387(4) . ? 
O3 C31 1.385(4) . ? 
O4 C41 1.383(4) . ? 
O5 C51 1.390(4) . ? 
O6 C61 1.386(3) . ? 
N16 C11 1.333(4) . ? 
N16 C15 1.364(4) . ? 
N26 C21 1.320(4) . ? 
N26 C25 1.350(4) . ? 
N36 C31 1.321(4) . ? 
N36 C35 1.353(5) . ? 
N46 C41 1.335(4) . ? 
N46 C45 1.358(4) . ? 
N56 C51 1.325(4) . ? 
N56 C55 1.349(4) . ? 
N66 C61 1.311(4) . ? 
N66 C65 1.339(4) . ? 
C11 C12 1.383(4) . ? 
C12 C13 1.383(4) . ? 
C13 C14 1.395(5) . ? 
C14 C15 1.370(5) . ? 
C21 C22 1.381(4) . ? 
C22 C23 1.373(5) . ? 
C23 C24 1.390(5) . ? 
C24 C25 1.374(5) . ? 
C31 C32 1.374(5) . ? 
C32 C33 1.381(5) . ? 
C33 C34 1.370(6) . ? 
C34 C35 1.363(6) . ? 
C41 C42 1.386(4) . ? 
C42 C43 1.372(5) . ? 
C43 C44 1.391(5) . ? 
C44 C45 1.373(5) . ? 
C51 C52 1.385(4) . ? 
C52 C53 1.373(5) . ? 
C53 C54 1.383(5) . ? 
C54 C55 1.376(5) . ? 
C61 C62 1.385(4) . ? 
C62 C63 1.384(5) . ? 
C63 C64 1.388(7) . ? 
C64 C65 1.365(6) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N1 Cu1 N46 85.07(10) . . ? 
N1 Cu1 N16 84.79(9) . . ? 
N46 Cu1 N16 169.84(10) . . ? 
N1 Cu1 Cl1 179.30(8) . . ? 
N46 Cu1 Cl1 95.42(7) . . ? 
N16 Cu1 Cl1 94.73(7) . . ? 
N1 Cu1 N26 87.24(9) . . ? 
N46 Cu1 N26 91.60(9) . . ? 
N16 Cu1 N26 87.35(9) . . ? 
Cl1 Cu1 N26 93.25(6) . . ? 
N1 Cu1 N36 86.47(9) . . ? 
N46 Cu1 N36 88.36(10) . . ? 
N16 Cu1 N36 91.57(10) . . ? 
Cl1 Cu1 N36 93.03(7) . . ? 
N26 Cu1 N36 173.70(9) . . ? 
N56 Cu2 N56 91.86(14) . 2 ? 
N56 Cu2 Cl2 92.47(7) . . ? 
N56 Cu2 Cl2 147.84(7) 2 . ? 
N56 Cu2 Cl2 147.84(7) . 2 ? 
N56 Cu2 Cl2 92.47(7) 2 2 ? 
Cl2 Cu2 Cl2 100.50(5) . 2 ? 
Cl3 Cu3 Cl4 99.58(4) . . ? 
Cl3 Cu3 Cl5 98.22(4) . . ? 
Cl4 Cu3 Cl5 142.38(4) . . ? 
Cl3 Cu3 Cl5 142.41(5) . 7_557 ? 
Cl4 Cu3 Cl5 98.48(3) . 7_557 ? 
Cl5 Cu3 Cl5 86.88(4) . 7_557 ? 
Cu3 Cl5 Cu3 93.12(4) . 7_557 ? 
N3 P1 O2 106.76(12) . . ? 
N3 P1 O1 113.00(12) . . ? 
O2 P1 O1 100.25(11) . . ? 
N3 P1 N1 116.30(13) . . ? 
O2 P1 N1 112.80(12) . . ? 
O1 P1 N1 106.66(11) . . ? 
N2 P2 O3 104.76(13) . . ? 
N2 P2 O4 113.10(13) . . ? 
O3 P2 O4 100.85(12) . . ? 
N2 P2 N1 116.18(13) . . ? 
O3 P2 N1 114.68(12) . . ? 
O4 P2 N1 106.38(12) . . ? 
N2 P3 N3 118.58(13) . . ? 
N2 P3 O6 109.36(13) . . ? 
N3 P3 O6 113.61(13) . . ? 
N2 P3 O5 110.35(13) . . ? 
N3 P3 O5 104.09(12) . . ? 
O6 P3 O5 98.86(11) . . ? 
C11 O1 P1 128.98(18) . . ? 
C21 O2 P1 125.12(18) . . ? 
C31 O3 P2 127.51(19) . . ? 
C41 O4 P2 127.51(19) . . ? 
C51 O5 P3 124.15(19) . . ? 
C61 O6 P3 120.81(19) . . ? 
P2 N1 P1 123.37(15) . . ? 
P2 N1 Cu1 118.00(13) . . ? 
P1 N1 Cu1 118.63(13) . . ? 
P2 N2 P3 122.15(16) . . ? 
P1 N3 P3 120.62(16) . . ? 
C11 N16 C15 116.1(2) . . ? 
C11 N16 Cu1 125.90(19) . . ? 
C15 N16 Cu1 117.89(19) . . ? 
C21 N26 C25 116.2(3) . . ? 
C21 N26 Cu1 127.11(19) . . ? 
C25 N26 Cu1 116.6(2) . . ? 
C31 N36 C35 115.5(3) . . ? 
C31 N36 Cu1 125.4(2) . . ? 
C35 N36 Cu1 116.6(2) . . ? 
C41 N46 C45 115.9(3) . . ? 
C41 N46 Cu1 125.0(2) . . ? 
C45 N46 Cu1 118.5(2) . . ? 
C51 N56 C55 117.6(3) . . ? 
C51 N56 Cu2 117.8(2) . . ? 
C55 N56 Cu2 124.5(2) . . ? 
C61 N66 C65 117.1(3) . . ? 
N16 C11 C12 125.2(3) . . ? 
N16 C11 O1 119.9(2) . . ? 
C12 C11 O1 114.7(2) . . ? 
C11 C12 C13 117.5(3) . . ? 
C12 C13 C14 118.9(3) . . ? 
C15 C14 C13 119.2(3) . . ? 
N16 C15 C14 123.0(3) . . ? 
N26 C21 C22 125.6(3) . . ? 
N26 C21 O2 118.2(3) . . ? 
C22 C21 O2 116.2(3) . . ? 
C23 C22 C21 117.3(3) . . ? 
C22 C23 C24 119.0(3) . . ? 
C25 C24 C23 119.0(3) . . ? 
N26 C25 C24 122.9(3) . . ? 
N36 C31 C32 126.0(3) . . ? 
N36 C31 O3 117.9(3) . . ? 
C32 C31 O3 116.1(3) . . ? 
C31 C32 C33 116.5(4) . . ? 
C34 C33 C32 119.6(4) . . ? 
C35 C34 C33 119.0(4) . . ? 
N36 C35 C34 123.3(4) . . ? 
N46 C41 O4 119.2(3) . . ? 
N46 C41 C42 124.6(3) . . ? 
O4 C41 C42 116.1(3) . . ? 
C43 C42 C41 118.4(3) . . ? 
C42 C43 C44 118.6(3) . . ? 
C45 C44 C43 119.1(3) . . ? 
N46 C45 C44 123.4(3) . . ? 
N56 C51 C52 124.4(3) . . ? 
N56 C51 O5 113.0(2) . . ? 
C52 C51 O5 122.5(3) . . ? 
C53 C52 C51 117.2(3) . . ? 
C52 C53 C54 119.7(3) . . ? 
C55 C54 C53 119.2(3) . . ? 
N56 C55 C54 121.9(3) . . ? 
N66 C61 C62 126.8(3) . . ? 
N66 C61 O6 117.2(3) . . ? 
C62 C61 O6 116.0(3) . . ? 
C63 C62 C61 115.1(4) . . ? 
C62 C63 C64 119.2(4) . . ? 
C65 C64 C63 120.3(3) . . ? 
N66 C65 C64 121.5(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              26.46 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    1.353 
_refine_diff_density_min   -0.740 
_refine_diff_density_rms    0.089