# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2019
 
data_r3 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C66 H96 Cu6 N6 O60 Pr2' 
_chemical_formula_weight          2596.55 
 
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' 
 'Pr'  'Pr'  -0.2180   2.8214 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Rhombohedral 
_symmetry_space_group_name_H-M    R3c
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'z, x, y' 
 'y, z, x' 
 'y+1/2, x+1/2, z+1/2' 
 'x+1/2, z+1/2, y+1/2' 
 'z+1/2, y+1/2, x+1/2' 
 
_cell_length_a                    18.186(2) 
_cell_length_b                    18.186(2) 
_cell_length_c                    18.186(2) 
_cell_angle_alpha                 69.784(17) 
_cell_angle_beta                  69.784(17) 
_cell_angle_gamma                 69.784(17) 
_cell_volume                      5119.1(10) 
_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             blue
_exptl_crystal_size_max           0.24
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.685 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2612 
_exptl_absorpt_coefficient_mu     2.257 
_exptl_absorpt_correction_type    'ABSOCRE' 
_exptl_absorpt_correction_T_min   0.9345
_exptl_absorpt_correction_T_max   1.3652
_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   'IP Rigaku' 
_diffrn_measurement_method        'IP Rigaku'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4557 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0859 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        1 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.51 
_diffrn_reflns_theta_max          25.53 
_reflns_number_total              4557 
_reflns_number_gt                 4131 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'RAXIS Rigaku' 
_computing_cell_refinement        'BIOTEX Rigaku'
_computing_data_reduction         'BIOTEX Rigaku'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL'
 
_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. 
; 
 
_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^)+(0.1025P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_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          4557 
_refine_ls_number_parameters      457 
_refine_ls_number_restraints      74 
_refine_ls_R_factor_all           0.0687 
_refine_ls_R_factor_gt            0.0615 
_refine_ls_wR_factor_ref          0.1633 
_refine_ls_wR_factor_gt           0.1575 
_refine_ls_goodness_of_fit_ref    1.070 
_refine_ls_restrained_S_all       1.069 
_refine_ls_shift/su_max           0.059 
_refine_ls_shift/su_mean          0.012 
 
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 
Pr1 Pr 0.49211(6) 0.49211(6) 0.49211(6) 0.0479(2) Uani 1 3 d S . . 
Pr2 Pr 0.74199(11) 0.74199(11) -0.25801(11) 0.0899(3) Uani 1 3 d S . . 
Cu1 Cu 0.44116(11) 0.31983(10) 0.74899(10) 0.0551(4) Uani 1 1 d . . . 
Cu2 Cu 0.54280(10) 0.66390(10) 0.23545(10) 0.0553(4) Uani 1 1 d . . . 
N1 N 0.4531(8) 0.3858(8) 0.8162(7) 0.061(3) Uani 1 1 d . . . 
N2 N 0.5350(6) 0.6010(6) 0.1676(6) 0.054(3) Uani 1 1 d . . . 
O1 O 0.4884(6) 0.3930(5) 0.6551(6) 0.055(2) Uani 1 1 d . . . 
O2 O 0.5938(6) 0.4499(6) 0.5815(5) 0.053(2) Uani 1 1 d . . . 
O3 O 0.3204(5) 0.4132(6) 0.7600(7) 0.064(3) Uani 1 1 d . . . 
O4 O 0.2940(6) 0.5472(6) 0.7315(5) 0.067(3) Uani 1 1 d . . . 
O5 O 0.4317(7) 0.2375(8) 0.8506(7) 0.079(3) Uani 1 1 d . . . 
O6 O 0.4060(7) 0.2118(9) 0.9825(7) 0.094(4) Uani 1 1 d . . . 
O7 O 0.4965(5) 0.5825(5) 0.3367(5) 0.052(2) Uani 1 1 d . . . 
O8 O 0.3943(5) 0.5350(7) 0.4050(6) 0.060(3) Uani 1 1 d . . . 
O9 O 0.6601(6) 0.5713(6) 0.2244(5) 0.059(3) Uani 1 1 d . . . 
O10 O 0.6866(6) 0.4377(6) 0.2527(6) 0.063(3) Uani 1 1 d . . . 
O11 O 0.5584(7) 0.7479(6) 0.1348(6) 0.066(3) Uani 1 1 d . . . 
O12 O 0.5879(11) 0.7647(9) 0.0008(6) 0.127(6) Uani 1 1 d . . . 
O13 O 0.6125(18) 0.745(3) -0.283(2) 0.281(15) Uani 1 1 d U . . 
O14 O 0.794(2) 0.794(2) -0.206(2) 0.34(3) Uani 1 3 d SU . . 
O15 O 0.787(3) 0.819(3) -0.3932(14) 0.39(3) Uani 1 1 d U . . 
O16 O 0.8603(18) 0.691(4) -0.343(2) 0.22(2) Uani 0.50 1 d PU . . 
O16' O 0.784(4) 0.625(4) -0.320(4) 0.28(3) Uani 0.50 1 d PU . . 
O17 O 0.184(3) 0.591(2) -0.119(2) 0.34(3) Uani 0.50 1 d PU . . 
O17' O 0.1792(15) 0.5454(12) -0.1039(13) 0.109(8) Uani 0.50 1 d PU . . 
O18 O 0.301(3) 0.4810(18) 0.095(3) 0.173(16) Uani 0.50 1 d PU . . 
O18' O 0.2744(18) 0.500(2) 0.067(3) 0.23(3) Uani 0.50 1 d PU . . 
O19 O 0.482(5) 0.089(4) 0.800(5) 0.34(4) Uani 0.50 1 d PU . . 
O19' O 0.4125(15) 0.0580(11) 0.9763(17) 0.133(8) Uani 0.50 1 d PU . . 
O20 O 0.3783(8) 0.3783(8) 0.3783(8) 0.44(5) Uani 1 3 d S . . 
O21 O 0.6039(8) 0.6039(8) 0.6039(8) 0.181(14) Uani 1 3 d S . . 
O22 O 0.7693(13) 0.5814(14) 0.5750(11) 0.222(10) Uani 1 1 d . . . 
C1 C 0.5550(10) 0.4124(9) 0.6423(10) 0.084(5) Uani 1 1 d D . . 
C2 C 0.3322(8) 0.4747(10) 0.7608(7) 0.058(4) Uani 1 1 d . . . 
C3 C 0.4069(7) 0.4706(9) 0.7901(9) 0.064(4) Uani 1 1 d . . . 
H3A H 0.4424 0.5007 0.7460 0.076 Uiso 1 1 calc R . . 
H3B H 0.3871 0.4958 0.8348 0.076 Uiso 1 1 calc R . . 
C4 C 0.4139(9) 0.2648(12) 0.9150(11) 0.079(5) Uani 1 1 d . . . 
C5 C 0.4071(9) 0.3494(8) 0.8993(8) 0.057(3) Uani 1 1 d . . . 
H5A H 0.4266 0.3568 0.9390 0.068 Uiso 1 1 calc R . . 
H5B H 0.3503 0.3785 0.9067 0.068 Uiso 1 1 calc R . . 
C6 C 0.5870(7) 0.3876(8) 0.7231(7) 0.049(3) Uani 1 1 d D . . 
C7 C 0.5396(6) 0.3753(5) 0.7975(6) 0.036(2) Uani 1 1 d D . . 
C8 C 0.5751(8) 0.3498(6) 0.8611(8) 0.056(3) Uani 1 1 d D . . 
H8 H 0.5435 0.3391 0.9143 0.067 Uiso 1 1 calc R . . 
C9 C 0.6560(12) 0.3403(11) 0.8463(13) 0.094(6) Uani 1 1 d D . . 
H9 H 0.6792 0.3271 0.8890 0.113 Uiso 1 1 calc R . . 
C10 C 0.7045(10) 0.3506(12) 0.7656(11) 0.101(6) Uani 1 1 d D . . 
H10 H 0.7608 0.3378 0.7516 0.121 Uiso 1 1 calc R . . 
C11 C 0.6579(8) 0.3822(10) 0.7092(9) 0.072(4) Uani 1 1 d D . . 
H11 H 0.6846 0.4010 0.6554 0.087 Uiso 1 1 calc R . . 
C12 C 0.4309(6) 0.5722(6) 0.3342(5) 0.0343(19) Uani 1 1 d . . . 
C13 C 0.6434(7) 0.5088(7) 0.2283(8) 0.058(4) Uani 1 1 d . . . 
C14 C 0.5777(8) 0.5121(6) 0.1972(7) 0.060(4) Uani 1 1 d . . . 
H14A H 0.5397 0.4839 0.2396 0.072 Uiso 1 1 calc R . . 
H14B H 0.5995 0.4862 0.1528 0.072 Uiso 1 1 calc R . . 
C15 C 0.5714(10) 0.7274(8) 0.0747(8) 0.070(4) Uani 1 1 d . . . 
C16 C 0.5753(10) 0.6364(12) 0.0821(9) 0.085(5) Uani 1 1 d . . . 
H16A H 0.5477 0.6353 0.0456 0.102 Uiso 1 1 calc R . . 
H16B H 0.6313 0.6055 0.0681 0.102 Uiso 1 1 calc R . . 
C17 C 0.3989(9) 0.5987(8) 0.2687(9) 0.064(4) Uani 1 1 d D . . 
C18 C 0.4510(12) 0.6147(9) 0.1754(10) 0.081(5) Uani 1 1 d D . . 
C19 C 0.4104(11) 0.6376(10) 0.1177(8) 0.088(6) Uani 1 1 d D . . 
H19 H 0.4397 0.6467 0.0636 0.105 Uiso 1 1 calc R . . 
C20 C 0.3245(8) 0.6485(9) 0.1357(8) 0.068(4) Uani 1 1 d D . . 
H20 H 0.2996 0.6645 0.0938 0.082 Uiso 1 1 calc R . . 
C21 C 0.2813(8) 0.6362(8) 0.2110(8) 0.064(4) Uani 1 1 d D . . 
H21 H 0.2263 0.6427 0.2192 0.077 Uiso 1 1 calc R . . 
C22 C 0.3083(7) 0.6143(8) 0.2801(8) 0.050(3) Uani 1 1 d D . . 
H22 H 0.2725 0.6095 0.3313 0.060 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 
Pr1 0.0468(2) 0.0468(2) 0.0468(2) -0.01073(11) -0.01073(11) -0.01073(11) 
Pr2 0.0776(3) 0.0776(3) 0.0776(3) -0.0053(2) -0.0053(2) -0.0053(2) 
Cu1 0.0584(10) 0.0558(10) 0.0458(9) -0.0066(7) -0.0109(8) -0.0173(8) 
Cu2 0.0514(9) 0.0563(10) 0.0540(10) -0.0172(8) -0.0086(7) -0.0109(8) 
N1 0.068(7) 0.076(7) 0.053(6) -0.028(6) -0.021(5) -0.018(6) 
N2 0.036(5) 0.045(5) 0.048(5) 0.009(4) 0.001(4) -0.003(4) 
O1 0.063(5) 0.051(4) 0.064(5) -0.018(4) -0.034(4) -0.010(4) 
O2 0.061(5) 0.051(5) 0.040(4) -0.012(4) 0.003(4) -0.022(4) 
O3 0.040(4) 0.066(6) 0.085(7) -0.033(5) 0.008(4) -0.022(4) 
O4 0.058(5) 0.061(5) 0.058(5) 0.009(4) -0.025(4) -0.001(4) 
O5 0.058(5) 0.089(7) 0.071(7) -0.013(6) -0.005(5) -0.015(5) 
O6 0.089(7) 0.110(9) 0.071(7) -0.011(6) -0.016(5) -0.025(6) 
O7 0.038(4) 0.051(4) 0.043(4) 0.005(3) 0.000(3) -0.012(3) 
O8 0.042(4) 0.069(6) 0.053(5) 0.001(4) -0.018(4) -0.007(4) 
O9 0.064(6) 0.062(6) 0.049(5) -0.003(4) -0.029(4) -0.009(5) 
O10 0.062(5) 0.066(6) 0.078(6) -0.051(5) -0.013(5) -0.011(5) 
O11 0.093(7) 0.047(4) 0.053(5) -0.002(4) -0.015(5) -0.028(5) 
O12 0.210(15) 0.105(9) 0.035(5) 0.017(5) -0.005(7) -0.066(9) 
O13 0.23(3) 0.36(4) 0.29(4) -0.02(3) -0.13(3) -0.12(3) 
O14 0.35(4) 0.35(4) 0.35(4) -0.10(3) -0.10(3) -0.10(3) 
O15 0.46(6) 0.45(5) 0.103(14) 0.13(2) -0.09(2) -0.10(4) 
O16 0.068(16) 0.39(6) 0.16(3) -0.08(3) 0.007(17) -0.02(2) 
O16' 0.31(6) 0.24(4) 0.29(5) -0.21(4) -0.15(5) 0.14(4) 
O17 0.53(6) 0.22(3) 0.15(2) -0.18(2) -0.21(3) 0.28(4) 
O17' 0.142(16) 0.079(12) 0.080(11) -0.057(10) -0.039(10) 0.050(13) 
O18 0.25(4) 0.082(16) 0.19(3) 0.044(17) -0.10(3) -0.08(2) 
O18' 0.078(15) 0.15(3) 0.29(5) 0.05(3) 0.02(2) 0.009(15) 
O19 0.49(9) 0.29(6) 0.33(6) -0.15(5) -0.19(6) -0.06(6) 
O19' 0.146(17) 0.071(10) 0.19(2) -0.038(12) -0.007(16) -0.065(11) 
O20 0.54(7) 0.54(7) 0.54(7) -0.26(4) -0.26(4) -0.26(4) 
O21 0.202(17) 0.202(17) 0.202(17) -0.078(11) -0.078(11) -0.078(11) 
O22 0.191(17) 0.33(3) 0.207(16) -0.178(18) -0.016(12) -0.060(15) 
C1 0.079(10) 0.059(8) 0.089(11) -0.035(8) -0.029(9) 0.036(7) 
C2 0.052(6) 0.105(11) 0.038(5) -0.036(6) 0.000(5) -0.038(6) 
C3 0.043(6) 0.098(10) 0.072(8) -0.040(7) 0.001(5) -0.041(6) 
C4 0.053(7) 0.111(13) 0.064(9) -0.031(8) -0.007(6) -0.012(7) 
C5 0.062(8) 0.062(8) 0.049(7) -0.009(6) -0.031(6) -0.010(6) 
C6 0.039(6) 0.074(8) 0.040(5) -0.022(5) -0.021(5) -0.004(5) 
C7 0.028(4) 0.042(5) 0.031(4) -0.008(3) -0.008(3) -0.002(3) 
C8 0.050(7) 0.052(6) 0.058(7) 0.004(5) -0.027(5) -0.010(5) 
C9 0.103(14) 0.097(12) 0.093(12) -0.049(10) -0.036(11) -0.003(10) 
C10 0.068(9) 0.128(15) 0.085(11) -0.012(10) 0.018(8) -0.053(10) 
C11 0.047(7) 0.096(9) 0.051(6) -0.014(6) -0.014(5) 0.007(5) 
C12 0.041(5) 0.041(5) 0.028(4) -0.005(4) -0.010(4) -0.021(4) 
C13 0.043(6) 0.036(5) 0.066(7) -0.003(5) -0.008(5) 0.009(4) 
C14 0.066(7) 0.038(5) 0.049(6) -0.001(4) -0.025(5) 0.019(5) 
C15 0.094(10) 0.052(6) 0.045(7) 0.007(5) 0.000(6) -0.034(6) 
C16 0.068(10) 0.102(13) 0.059(8) -0.030(8) 0.018(7) -0.018(8) 
C17 0.061(8) 0.052(7) 0.065(8) -0.004(6) -0.004(6) -0.021(6) 
C18 0.102(11) 0.077(9) 0.059(8) -0.003(6) -0.011(7) -0.042(8) 
C19 0.081(10) 0.141(15) 0.037(6) -0.031(8) -0.012(6) -0.018(10) 
C20 0.057(7) 0.096(9) 0.051(7) 0.012(6) -0.036(6) -0.027(7) 
C21 0.057(7) 0.089(9) 0.058(7) -0.026(6) -0.043(6) 0.002(6) 
C22 0.029(4) 0.060(6) 0.053(5) -0.014(4) -0.010(4) -0.005(4) 
 
_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 
Pr1 O8 2.534(10) 3 ? 
Pr1 O8 2.534(10) 2 ? 
Pr1 O8 2.534(10) . ? 
Pr1 O2 2.625(11) . ? 
Pr1 O2 2.625(11) 3 ? 
Pr1 O2 2.625(11) 2 ? 
Pr1 O7 2.724(8) 2 ? 
Pr1 O7 2.724(8) 3 ? 
Pr1 O7 2.724(8) . ? 
Pr1 O1 2.880(9) . ? 
Pr1 O1 2.880(9) 2 ? 
Pr1 O1 2.880(9) 3 ? 
Pr2 O14 2.12(9) . ? 
Pr2 O16 2.28(3) 3_564 ? 
Pr2 O16 2.28(3) . ? 
Pr2 O16 2.28(3) 2_654 ? 
Pr2 O15 2.39(2) 2_654 ? 
Pr2 O15 2.39(2) 3_564 ? 
Pr2 O15 2.39(2) . ? 
Pr2 O13 2.52(3) 2_654 ? 
Pr2 O13 2.52(3) 3_564 ? 
Pr2 O13 2.52(3) . ? 
Pr2 O16' 2.52(4) 3_564 ? 
Pr2 O16' 2.52(4) 2_654 ? 
Cu1 O1 1.905(10) . ? 
Cu1 O5 1.932(12) . ? 
Cu1 O10 1.960(9) 3 ? 
Cu1 N1 2.088(11) . ? 
Cu1 O3 2.258(9) . ? 
Cu2 O4 1.919(10) 3 ? 
Cu2 O11 1.942(9) . ? 
Cu2 N2 2.015(13) . ? 
Cu2 O7 2.049(7) . ? 
Cu2 O9 2.209(9) . ? 
N1 C7 1.448(16) . ? 
N1 C3 1.48(2) . ? 
N1 C5 1.497(18) . ? 
N2 C18 1.42(2) . ? 
N2 C16 1.488(17) . ? 
N2 C14 1.526(12) . ? 
O1 C1 1.30(2) . ? 
O2 C1 1.21(2) . ? 
O3 C2 1.214(18) . ? 
O4 C2 1.281(19) . ? 
O4 Cu2 1.919(10) 2 ? 
O5 C4 1.32(2) . ? 
O6 C4 1.27(2) . ? 
O7 C12 1.288(12) . ? 
O8 C12 1.294(12) . ? 
O9 C13 1.248(19) . ? 
O10 C13 1.277(14) . ? 
O10 Cu1 1.960(9) 2 ? 
O11 C15 1.197(18) . ? 
O12 C15 1.260(16) . ? 
O13 O16' 1.40(8) 3_564 ? 
O13 O16' 1.78(5) 2_654 ? 
O16' O13 1.40(7) 2_654 ? 
O16' O13 1.78(5) 3_564 ? 
O17 O17' 0.80(6) . ? 
O18 O18' 0.73(6) . ? 
C1 C6 1.63(2) . ? 
C2 C3 1.593(16) . ? 
C4 C5 1.43(2) . ? 
C6 C11 1.201(19) . ? 
C6 C7 1.320(16) . ? 
C7 C8 1.382(16) . ? 
C8 C9 1.36(2) . ? 
C9 C10 1.41(3) . ? 
C10 C11 1.40(2) . ? 
C12 C17 1.370(18) . ? 
C13 C14 1.47(2) . ? 
C15 C16 1.59(2) . ? 
C17 C22 1.523(18) . ? 
C17 C18 1.61(2) . ? 
C18 C19 1.36(3) . ? 
C19 C20 1.44(2) . ? 
C20 C21 1.308(19) . ? 
C21 C22 1.386(16) . ? 
 
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 
O8 Pr1 O8 67.7(4) 3 2 ? 
O8 Pr1 O8 67.7(4) 3 . ? 
O8 Pr1 O8 67.7(4) 2 . ? 
O8 Pr1 O2 112.7(3) 3 . ? 
O8 Pr1 O2 113.1(3) 2 . ? 
O8 Pr1 O2 179.1(4) . . ? 
O8 Pr1 O2 179.1(4) 3 3 ? 
O8 Pr1 O2 112.7(3) 2 3 ? 
O8 Pr1 O2 113.1(3) . 3 ? 
O2 Pr1 O2 66.4(3) . 3 ? 
O8 Pr1 O2 113.1(3) 3 2 ? 
O8 Pr1 O2 179.1(4) 2 2 ? 
O8 Pr1 O2 112.7(3) . 2 ? 
O2 Pr1 O2 66.4(3) . 2 ? 
O2 Pr1 O2 66.4(3) 3 2 ? 
O8 Pr1 O7 110.8(3) 3 2 ? 
O8 Pr1 O7 47.5(3) 2 2 ? 
O8 Pr1 O7 67.7(3) . 2 ? 
O2 Pr1 O7 112.6(3) . 2 ? 
O2 Pr1 O7 69.9(3) 3 2 ? 
O2 Pr1 O7 131.8(3) 2 2 ? 
O8 Pr1 O7 47.5(3) 3 3 ? 
O8 Pr1 O7 67.7(3) 2 3 ? 
O8 Pr1 O7 110.8(3) . 3 ? 
O2 Pr1 O7 69.9(3) . 3 ? 
O2 Pr1 O7 131.8(3) 3 3 ? 
O2 Pr1 O7 112.6(3) 2 3 ? 
O7 Pr1 O7 111.18(19) 2 3 ? 
O8 Pr1 O7 67.7(3) 3 . ? 
O8 Pr1 O7 110.8(3) 2 . ? 
O8 Pr1 O7 47.5(3) . . ? 
O2 Pr1 O7 131.8(3) . . ? 
O2 Pr1 O7 112.6(3) 3 . ? 
O2 Pr1 O7 69.9(3) 2 . ? 
O7 Pr1 O7 111.18(19) 2 . ? 
O7 Pr1 O7 111.18(19) 3 . ? 
O8 Pr1 O1 110.8(3) 3 . ? 
O8 Pr1 O1 68.2(3) 2 . ? 
O8 Pr1 O1 132.1(3) . . ? 
O2 Pr1 O1 48.6(3) . . ? 
O2 Pr1 O1 68.9(3) 3 . ? 
O2 Pr1 O1 111.1(3) 2 . ? 
O7 Pr1 O1 69.1(3) 2 . ? 
O7 Pr1 O1 67.5(3) 3 . ? 
O7 Pr1 O1 178.6(4) . . ? 
O8 Pr1 O1 68.2(3) 3 2 ? 
O8 Pr1 O1 132.1(3) 2 2 ? 
O8 Pr1 O1 110.8(3) . 2 ? 
O2 Pr1 O1 68.9(3) . 2 ? 
O2 Pr1 O1 111.1(3) 3 2 ? 
O2 Pr1 O1 48.6(3) 2 2 ? 
O7 Pr1 O1 178.6(4) 2 2 ? 
O7 Pr1 O1 69.1(3) 3 2 ? 
O7 Pr1 O1 67.5(3) . 2 ? 
O1 Pr1 O1 112.21(16) . 2 ? 
O8 Pr1 O1 132.1(3) 3 3 ? 
O8 Pr1 O1 110.8(3) 2 3 ? 
O8 Pr1 O1 68.2(3) . 3 ? 
O2 Pr1 O1 111.1(3) . 3 ? 
O2 Pr1 O1 48.6(3) 3 3 ? 
O2 Pr1 O1 68.9(3) 2 3 ? 
O7 Pr1 O1 67.5(3) 2 3 ? 
O7 Pr1 O1 178.6(4) 3 3 ? 
O7 Pr1 O1 69.1(3) . 3 ? 
O1 Pr1 O1 112.21(16) . 3 ? 
O1 Pr1 O1 112.21(16) 2 3 ? 
O14 Pr2 O16 96.1(15) . 3_564 ? 
O14 Pr2 O16 96.1(15) . . ? 
O16 Pr2 O16 118.9(5) 3_564 . ? 
O14 Pr2 O16 96.1(15) . 2_654 ? 
O16 Pr2 O16 118.9(5) 3_564 2_654 ? 
O16 Pr2 O16 118.9(5) . 2_654 ? 
O14 Pr2 O15 94.4(15) . 2_654 ? 
O16 Pr2 O15 60.7(14) 3_564 2_654 ? 
O16 Pr2 O15 170(2) . 2_654 ? 
O16 Pr2 O15 58.8(14) 2_654 2_654 ? 
O14 Pr2 O15 94.3(15) . 3_564 ? 
O16 Pr2 O15 58.8(14) 3_564 3_564 ? 
O16 Pr2 O15 60.7(14) . 3_564 ? 
O16 Pr2 O15 170(2) 2_654 3_564 ? 
O15 Pr2 O15 119.4(4) 2_654 3_564 ? 
O14 Pr2 O15 94.3(15) . . ? 
O16 Pr2 O15 170(2) 3_564 . ? 
O16 Pr2 O15 58.8(14) . . ? 
O16 Pr2 O15 60.7(14) 2_654 . ? 
O15 Pr2 O15 119.4(4) 2_654 . ? 
O15 Pr2 O15 119.4(4) 3_564 . ? 
O14 Pr2 O13 144.8(10) . 2_654 ? 
O16 Pr2 O13 58.1(15) 3_564 2_654 ? 
O16 Pr2 O13 79.5(19) . 2_654 ? 
O16 Pr2 O13 116.8(17) 2_654 2_654 ? 
O15 Pr2 O13 92.5(17) 2_654 2_654 ? 
O15 Pr2 O13 52.8(16) 3_564 2_654 ? 
O15 Pr2 O13 112.0(19) . 2_654 ? 
O14 Pr2 O13 144.8(10) . 3_564 ? 
O16 Pr2 O13 116.8(17) 3_564 3_564 ? 
O16 Pr2 O13 58.1(15) . 3_564 ? 
O16 Pr2 O13 79.5(19) 2_654 3_564 ? 
O15 Pr2 O13 112.0(19) 2_654 3_564 ? 
O15 Pr2 O13 92.5(17) 3_564 3_564 ? 
O15 Pr2 O13 52.8(16) . 3_564 ? 
O13 Pr2 O13 60.0(16) 2_654 3_564 ? 
O14 Pr2 O13 144.8(10) . . ? 
O16 Pr2 O13 79.5(19) 3_564 . ? 
O16 Pr2 O13 116.8(17) . . ? 
O16 Pr2 O13 58.1(15) 2_654 . ? 
O15 Pr2 O13 52.8(16) 2_654 . ? 
O15 Pr2 O13 112.0(19) 3_564 . ? 
O15 Pr2 O13 92.5(17) . . ? 
O13 Pr2 O13 60.0(16) 2_654 . ? 
O13 Pr2 O13 60.0(16) 3_564 . ? 
O14 Pr2 O16' 138.0(15) . 3_564 ? 
O16 Pr2 O16' 49(3) 3_564 3_564 ? 
O16 Pr2 O16' 119(2) . 3_564 ? 
O16 Pr2 O16' 86(2) 2_654 3_564 ? 
O15 Pr2 O16' 51.6(17) 2_654 3_564 ? 
O15 Pr2 O16' 85(3) 3_564 3_564 ? 
O15 Pr2 O16' 122(2) . 3_564 ? 
O13 Pr2 O16' 41.5(13) 2_654 3_564 ? 
O13 Pr2 O16' 77.0(16) 3_564 3_564 ? 
O13 Pr2 O16' 32.2(19) . 3_564 ? 
O14 Pr2 O16' 138.0(15) . 2_654 ? 
O16 Pr2 O16' 119(2) 3_564 2_654 ? 
O16 Pr2 O16' 86(2) . 2_654 ? 
O16 Pr2 O16' 49(3) 2_654 2_654 ? 
O15 Pr2 O16' 85(3) 2_654 2_654 ? 
O15 Pr2 O16' 122(2) 3_564 2_654 ? 
O15 Pr2 O16' 51.6(17) . 2_654 ? 
O13 Pr2 O16' 77.0(16) 2_654 2_654 ? 
O13 Pr2 O16' 32.2(19) 3_564 2_654 ? 
O13 Pr2 O16' 41.5(13) . 2_654 ? 
O16' Pr2 O16' 71(2) 3_564 2_654 ? 
O1 Cu1 O5 158.9(5) . . ? 
O1 Cu1 O10 93.6(4) . 3 ? 
O5 Cu1 O10 94.8(5) . 3 ? 
O1 Cu1 N1 86.6(4) . . ? 
O5 Cu1 N1 83.7(6) . . ? 
O10 Cu1 N1 175.8(5) 3 . ? 
O1 Cu1 O3 90.4(4) . . ? 
O5 Cu1 O3 105.9(4) . . ? 
O10 Cu1 O3 105.3(4) 3 . ? 
N1 Cu1 O3 78.9(5) . . ? 
O4 Cu2 O11 90.7(4) 3 . ? 
O4 Cu2 N2 175.5(4) 3 . ? 
O11 Cu2 N2 85.2(4) . . ? 
O4 Cu2 O7 95.0(4) 3 . ? 
O11 Cu2 O7 164.8(4) . . ? 
N2 Cu2 O7 88.4(4) . . ? 
O4 Cu2 O9 106.1(4) 3 . ? 
O11 Cu2 O9 104.1(4) . . ? 
N2 Cu2 O9 76.9(4) . . ? 
O7 Cu2 O9 87.8(3) . . ? 
C7 N1 C3 114.0(10) . . ? 
C7 N1 C5 120.8(10) . . ? 
C3 N1 C5 107.9(11) . . ? 
C7 N1 Cu1 104.4(7) . . ? 
C3 N1 Cu1 107.3(8) . . ? 
C5 N1 Cu1 100.8(8) . . ? 
C18 N2 C16 109.4(12) . . ? 
C18 N2 C14 113.6(10) . . ? 
C16 N2 C14 111.7(11) . . ? 
C18 N2 Cu2 106.8(9) . . ? 
C16 N2 Cu2 106.7(10) . . ? 
C14 N2 Cu2 108.4(8) . . ? 
C1 O1 Cu1 126.4(9) . . ? 
C1 O1 Pr1 83.6(9) . . ? 
Cu1 O1 Pr1 149.7(4) . . ? 
C1 O2 Pr1 97.2(10) . . ? 
C2 O3 Cu1 107.0(8) . . ? 
C2 O4 Cu2 108.2(9) . 2 ? 
C4 O5 Cu1 114.3(13) . . ? 
C12 O7 Cu2 112.7(7) . . ? 
C12 O7 Pr1 96.0(6) . . ? 
Cu2 O7 Pr1 150.5(5) . . ? 
C12 O8 Pr1 105.1(7) . . ? 
C13 O9 Cu2 104.7(8) . . ? 
C13 O10 Cu1 109.4(9) . 2 ? 
C15 O11 Cu2 115.2(9) . . ? 
O16' O13 O16' 133(3) 3_564 2_654 ? 
O16' O13 Pr2 74(3) 3_564 . ? 
O16' O13 Pr2 69.0(15) 2_654 . ? 
O13 O16' O13 104(4) 2_654 3_564 ? 
O13 O16' Pr2 74.2(17) 2_654 . ? 
O13 O16' Pr2 69.5(17) 3_564 . ? 
O2 C1 O1 130.4(15) . . ? 
O2 C1 C6 115.2(16) . . ? 
O1 C1 C6 114.2(14) . . ? 
O3 C2 O4 125.6(13) . . ? 
O3 C2 C3 120.7(14) . . ? 
O4 C2 C3 113.4(12) . . ? 
N1 C3 C2 111.0(11) . . ? 
O6 C4 O5 115.2(17) . . ? 
O6 C4 C5 128.8(17) . . ? 
O5 C4 C5 116.0(16) . . ? 
C4 C5 N1 114.1(13) . . ? 
C11 C6 C7 122.4(12) . . ? 
C11 C6 C1 114.0(13) . . ? 
C7 C6 C1 123.6(11) . . ? 
C6 C7 C8 117.9(10) . . ? 
C6 C7 N1 123.8(10) . . ? 
C8 C7 N1 118.2(10) . . ? 
C9 C8 C7 120.2(13) . . ? 
C8 C9 C10 119.4(17) . . ? 
C11 C10 C9 112.2(15) . . ? 
C6 C11 C10 126.7(14) . . ? 
O7 C12 O8 110.8(9) . . ? 
O7 C12 C17 127.2(10) . . ? 
O8 C12 C17 122.0(10) . . ? 
O9 C13 O10 122.5(14) . . ? 
O9 C13 C14 122.2(9) . . ? 
O10 C13 C14 115.0(13) . . ? 
C13 C14 N2 108.0(11) . . ? 
O11 C15 O12 131.4(15) . . ? 
O11 C15 C16 119.4(12) . . ? 
O12 C15 C16 109.2(15) . . ? 
N2 C16 C15 107.5(12) . . ? 
C12 C17 C22 120.9(11) . . ? 
C12 C17 C18 124.7(14) . . ? 
C22 C17 C18 114.4(14) . . ? 
C19 C18 N2 130.2(14) . . ? 
C19 C18 C17 117.3(17) . . ? 
N2 C18 C17 112.5(15) . . ? 
C18 C19 C20 123.5(14) . . ? 
C21 C20 C19 120.0(11) . . ? 
C20 C21 C22 127.4(11) . . ? 
C21 C22 C17 117.4(12) . . ? 
 
_diffrn_measured_fraction_theta_max    0.957 
_diffrn_reflns_theta_full              25.53 
_diffrn_measured_fraction_theta_full   0.957 
_refine_diff_density_max    2.005 
_refine_diff_density_min   -0.685 
_refine_diff_density_rms    0.135