Supplementary Material (ESI) for Chemical Communications
This journal is (C) The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Cromie, Sarah'
'Launay, Frederic'
'McKee, Vickie'

_publ_contact_author_name     	'Vickie McKee'  
_publ_contact_author_address 
;
Vickie McKee
Chemistry Department
Loughborough University
Loughborough
LE11 3TU
UNITED KINGDOM
;

_publ_contact_author_email       'V.MCKEE@LBORO.AC.UK'

_publ_section_title
;
Site-selectivity in a heterotetranuclear macrocyclic complex
;

data_fl140sq 

_database_code_CSD	169116


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          '[Cu2(H3L)O]2(NO3)2.5H2O' 
_chemical_formula_sum 
'C56 H80 Cu4.12 N10 O21' 
_chemical_formula_weight          1491.08 

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' 

_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                    11.2527(7) 
_cell_length_b                    13.2136(8) 
_cell_length_c                    13.8116(9) 
_cell_angle_alpha                 104.9740(10) 
_cell_angle_beta                  100.7550(10) 
_cell_angle_gamma                 111.1870(10) 
_cell_volume                      1758.15(19) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     6993 
_cell_measurement_theta_min       3.11 
_cell_measurement_theta_max       29.04 

_exptl_crystal_description        plate 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.03 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.408 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              773 
_exptl_absorpt_coefficient_mu     1.303 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.68900 
_diffrn_radiation_type            Synchrotron 
_diffrn_radiation_source          'Daresbury SRS Station 9.8'
_diffrn_radiation_monochromator   'Silicon 111' 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'omega rotation with narrow scans' 
_diffrn_detector_area_resol_mean  8.192 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10912 
_diffrn_reflns_av_R_equivalents   0.0300 
_diffrn_reflns_av_sigmaI/netI     0.0627 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.98 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              6465 
_reflns_number_gt                 4433 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'local programs' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker 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. 
Non-hydrogen atoms were refined with anisotropic ADPs except the partial
occupancy copper ions and hydrogen atoms bonded to carbon were inserted at
calculated positions. The remaining protons were not located or included in 
the model. There is approximately 3% occupancy of the vacant coordination 
sites, in addition the saturated section of the macrocyclic chain on the 
"vacant" side is disordered 70:30 between two related conformations. The 
lattice also contains a number of severely disordered water molecules; 
attempts to model these explicitly were only partially successful so the 
PLATON SQUEEZE procedure was used instead. A single void of 380 Å3 (21.6% 
of the cell volume) was located between the cations (centered at -0.203, 
-0.5, 0.0); the fiveH2O molecules given in the formula above is based on 
the electron count of 88 electrons in the void.
; 

_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^)+(0.1070P)^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_number_reflns          6465 
_refine_ls_number_parameters      404 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0746 
_refine_ls_R_factor_gt            0.0559 
_refine_ls_wR_factor_ref          0.1581 
_refine_ls_wR_factor_gt           0.1518 
_refine_ls_goodness_of_fit_ref    0.951 
_refine_ls_restrained_S_all       0.951 
_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 0.36993(5) 0.47763(5) 0.54235(4) 0.03568(17) Uani 1 1 d . . . 
Cu2 Cu 0.49397(5) 0.31179(5) 0.54732(4) 0.03564(17) Uani 1 1 d . . . 
Cu2' Cu 0.3775(17) 0.2096(15) 0.3291(13) 0.035(4) Uiso 0.03 1 d P . . 
Cu1' Cu 0.2625(19) 0.3787(17) 0.3303(15) 0.045(4) Uiso 0.03 1 d P B . 
O1 O 0.2459(3) 0.4797(3) 0.4250(2) 0.0414(7) Uani 1 1 d . . . 
C1 C 0.1702(4) 0.5358(4) 0.4307(3) 0.0354(9) Uani 1 1 d . B . 
C2 C 0.0792(4) 0.5217(4) 0.3370(4) 0.0396(10) Uani 1 1 d . . . 
C3 C 0.0040(4) 0.5877(4) 0.3405(4) 0.0453(11) Uani 1 1 d . B . 
H3 H -0.0533 0.5800 0.2765 0.054 Uiso 1 1 calc R . . 
C4 C 0.0117(4) 0.6624(4) 0.4339(4) 0.0470(12) Uani 1 1 d . . . 
C5 C -0.0677(5) 0.7339(5) 0.4358(5) 0.0620(15) Uani 1 1 d . B . 
H5A H -0.0335 0.7908 0.4025 0.093 Uiso 1 1 calc R . . 
H5B H -0.0583 0.7745 0.5090 0.093 Uiso 1 1 calc R . . 
H5C H -0.1625 0.6826 0.3971 0.093 Uiso 1 1 calc R . . 
C6 C 0.0934(4) 0.6708(4) 0.5233(4) 0.0414(11) Uani 1 1 d . B . 
H6 H 0.0977 0.7212 0.5882 0.050 Uiso 1 1 calc R . . 
C7 C 0.1729(4) 0.6096(4) 0.5264(4) 0.0346(9) Uani 1 1 d . . . 
C8 C 0.2545(4) 0.6276(4) 0.6288(4) 0.0405(10) Uani 1 1 d . B . 
H8 H 0.2492 0.6799 0.6878 0.049 Uiso 1 1 calc R . . 
N1 N 0.3333(4) 0.5807(3) 0.6486(3) 0.0433(9) Uani 1 1 d . . . 
C9 C 0.4107(6) 0.6169(5) 0.7595(4) 0.0667(16) Uani 1 1 d . B . 
H9A H 0.5037 0.6728 0.7715 0.080 Uiso 1 1 calc R . . 
H9B H 0.3713 0.6578 0.8046 0.080 Uiso 1 1 calc R . . 
C10 C 0.4151(7) 0.5213(6) 0.7922(4) 0.0717(17) Uani 1 1 d . . . 
H10A H 0.3220 0.4607 0.7706 0.086 Uiso 1 1 calc R B . 
H10B H 0.4492 0.5506 0.8702 0.086 Uiso 1 1 calc R . . 
C11 C 0.4975(5) 0.4653(5) 0.7509(3) 0.0489(12) Uani 1 1 d . B . 
H11 H 0.5899 0.5288 0.7724 0.059 Uiso 1 1 calc R . . 
O2 O 0.4526(3) 0.4207(3) 0.6383(2) 0.0440(7) Uani 1 1 d . . . 
C12 C 0.5114(7) 0.3774(6) 0.7939(4) 0.0734(18) Uani 1 1 d . . . 
H12A H 0.5332 0.4096 0.8715 0.088 Uiso 1 1 calc R B . 
H12B H 0.4234 0.3088 0.7666 0.088 Uiso 1 1 calc R . . 
C13 C 0.6125(6) 0.3377(5) 0.7705(4) 0.0605(15) Uani 1 1 d . B . 
H13A H 0.6163 0.2840 0.8081 0.073 Uiso 1 1 calc R . . 
H13B H 0.7010 0.4058 0.7995 0.073 Uiso 1 1 calc R . . 
N2 N 0.5905(4) 0.2779(3) 0.6567(3) 0.0432(9) Uani 1 1 d . . . 
C14 C 0.6474(4) 0.2100(4) 0.6377(4) 0.0434(11) Uani 1 1 d . B . 
H14 H 0.6999 0.2053 0.6974 0.052 Uiso 1 1 calc R . . 
C15 C 0.6407(4) 0.1400(4) 0.5358(4) 0.0362(9) Uani 1 1 d . . . 
C16 C 0.7136(4) 0.0731(4) 0.5355(5) 0.0490(12) Uani 1 1 d . B . 
H16 H 0.7663 0.0793 0.6010 0.059 Uiso 1 1 calc R . . 
C17 C 0.7117(5) -0.0009(4) 0.4439(5) 0.0508(13) Uani 1 1 d . . . 
C18 C 0.7940(6) -0.0703(5) 0.4488(6) 0.0696(17) Uani 1 1 d . B . 
H18A H 0.8571 -0.0396 0.5200 0.104 Uiso 1 1 calc R . . 
H18B H 0.8439 -0.0638 0.3979 0.104 Uiso 1 1 calc R . . 
H18C H 0.7339 -0.1520 0.4317 0.104 Uiso 1 1 calc R . . 
C19 C 0.6337(5) -0.0122(4) 0.3506(4) 0.0489(12) Uani 1 1 d . B . 
H19 H 0.6306 -0.0640 0.2869 0.059 Uiso 1 1 calc R . . 
C20 C 0.5564(5) 0.0521(4) 0.3464(4) 0.0403(10) Uani 1 1 d . . . 
C21 C 0.5603(4) 0.1310(4) 0.4395(4) 0.0376(10) Uani 1 1 d . B . 
O3 O 0.4930(3) 0.1931(3) 0.4335(2) 0.0391(7) Uani 1 1 d . B . 
C22 C 0.4741(6) 0.0302(5) 0.2451(4) 0.0630(15) Uani 1 1 d . B . 
H22 H 0.4768 -0.0257 0.1874 0.076 Uiso 1 1 calc R A 1 
N3 N 0.3967(6) 0.0776(5) 0.2231(3) 0.0815(19) Uani 0.733(7) 1 d PU B 1 
C23 C 0.3334(10) 0.0612(9) 0.1105(7) 0.082(3) Uiso 0.733(7) 1 d PU B 1 
H23A H 0.3947 0.1223 0.0910 0.098 Uiso 0.733(7) 1 calc PR B 1 
H23B H 0.3210 -0.0149 0.0635 0.098 Uiso 0.733(7) 1 calc PR B 1 
C24 C 0.2030(10) 0.0663(8) 0.0937(7) 0.068(2) Uiso 0.733(7) 1 d PU B 1 
H24A H 0.1499 0.0180 0.1283 0.082 Uiso 0.733(7) 1 calc PR B 1 
H24B H 0.1544 0.0309 0.0171 0.082 Uiso 0.733(7) 1 calc PR B 1 
C25 C 0.2078(8) 0.1846(7) 0.1335(6) 0.0545(19) Uiso 0.733(7) 1 d PU B 1 
H25 H 0.2838 0.2389 0.1178 0.065 Uiso 0.733(7) 1 calc PR B 1 
O4 O 0.2409(4) 0.2183(4) 0.2472(3) 0.0699(13) Uani 0.733(7) 1 d PU B 1 
C26 C 0.0872(9) 0.1965(7) 0.0886(6) 0.0576(19) Uiso 0.733(7) 1 d PU B 1 
H26A H 0.0175 0.1584 0.1184 0.069 Uiso 0.733(7) 1 calc PR B 1 
H26B H 0.0543 0.1526 0.0118 0.069 Uiso 0.733(7) 1 calc PR B 1 
C27 C 0.0987(10) 0.3189(8) 0.1049(7) 0.053(2) Uani 0.733(7) 1 d PU B 1 
H27A H 0.1758 0.3630 0.0846 0.064 Uiso 0.733(7) 1 calc PR B 1 
H27B H 0.0164 0.3146 0.0595 0.064 Uiso 0.733(7) 1 calc PR B 1 
N4 N 0.1169(5) 0.3778(4) 0.2140(3) 0.0583(13) Uani 0.733(7) 1 d PU B 1 
N3' N 0.3967(6) 0.0776(5) 0.2231(3) 0.0815(19) Uani 0.27 1 d PU B 2 
C23' C 0.2680(19) -0.0030(17) 0.1227(14) 0.047(5) Uiso 0.267(7) 1 d PU B 2 
H23C H 0.1896 -0.0457 0.1424 0.057 Uiso 0.267(7) 1 calc PR B 2 
H23D H 0.2852 -0.0589 0.0707 0.057 Uiso 0.267(7) 1 calc PR B 2 
C24' C 0.2489(17) 0.0927(14) 0.0801(11) 0.025(3) Uiso 0.267(7) 1 d PU B 2 
H24C H 0.3364 0.1598 0.0984 0.030 Uiso 0.267(7) 1 calc PR B 2 
H24D H 0.2081 0.0600 0.0025 0.030 Uiso 0.267(7) 1 calc PR B 2 
C25' C 0.1532(18) 0.1317(16) 0.1348(12) 0.037(4) Uiso 0.267(7) 1 d PU B 2 
H25' H 0.0643 0.0700 0.1267 0.045 Uiso 0.267(7) 1 calc PR B 2 
O4' O 0.2409(4) 0.2183(4) 0.2472(3) 0.0699(13) Uani 0.27 1 d PU B 2 
C26' C 0.1540(18) 0.2284(15) 0.0780(13) 0.036(4) Uiso 0.267(7) 1 d PU B 2 
H26C H 0.2435 0.2953 0.1050 0.043 Uiso 0.267(7) 1 calc PR B 2 
H26D H 0.1306 0.1929 0.0005 0.043 Uiso 0.267(7) 1 calc PR B 2 
C27' C 0.055(3) 0.265(2) 0.1049(19) 0.054(7) Uani 0.267(7) 1 d PU B 2 
H27C H -0.0161 0.1995 0.1127 0.065 Uiso 0.267(7) 1 calc PR B 2 
H27D H 0.0137 0.2836 0.0464 0.065 Uiso 0.267(7) 1 calc PR B 2 
N4' N 0.1169(5) 0.3778(4) 0.2140(3) 0.0583(13) Uani 0.27 1 d PU B 2 
C28 C 0.0599(5) 0.4459(4) 0.2356(4) 0.0489(12) Uani 1 1 d . B . 
H28 H -0.0014 0.4452 0.1777 0.059 Uiso 1 1 calc R C 1 
O5 O 0.4228(3) 0.3743(3) 0.4517(2) 0.0364(7) Uani 1 1 d . . . 
N11 N -0.2430(9) 0.1193(8) 0.1631(7) 0.111(3) Uani 1 1 d . . . 
O11 O -0.3614(8) 0.0836(7) 0.1096(6) 0.157(3) Uani 1 1 d . . . 
O12 O -0.1679(9) 0.2143(7) 0.1900(8) 0.218(5) Uani 1 1 d . . . 
O13 O -0.2136(9) 0.0401(8) 0.1738(7) 0.156(3) Uani 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Cu1 0.0390(3) 0.0480(4) 0.0347(3) 0.0177(2) 0.0144(2) 0.0310(3) 
Cu2 0.0393(3) 0.0429(3) 0.0370(3) 0.0187(2) 0.0131(2) 0.0270(3) 
O1 0.0435(17) 0.061(2) 0.0427(17) 0.0242(15) 0.0185(14) 0.0410(16) 
C1 0.028(2) 0.040(2) 0.050(2) 0.023(2) 0.0147(19) 0.0195(18) 
C2 0.033(2) 0.048(3) 0.050(3) 0.028(2) 0.013(2) 0.024(2) 
C3 0.034(2) 0.043(3) 0.068(3) 0.028(2) 0.008(2) 0.024(2) 
C4 0.035(2) 0.034(3) 0.079(4) 0.025(2) 0.013(2) 0.021(2) 
C5 0.051(3) 0.043(3) 0.091(4) 0.016(3) 0.008(3) 0.032(2) 
C6 0.032(2) 0.028(2) 0.070(3) 0.017(2) 0.019(2) 0.0170(18) 
C7 0.026(2) 0.029(2) 0.056(3) 0.0175(19) 0.0187(19) 0.0147(17) 
C8 0.037(2) 0.041(3) 0.050(3) 0.012(2) 0.020(2) 0.0223(19) 
N1 0.047(2) 0.057(2) 0.0351(19) 0.0151(17) 0.0147(17) 0.0328(19) 
C9 0.081(4) 0.085(4) 0.047(3) 0.011(3) 0.010(3) 0.062(4) 
C10 0.105(5) 0.090(5) 0.040(3) 0.020(3) 0.018(3) 0.067(4) 
C11 0.064(3) 0.064(3) 0.033(2) 0.021(2) 0.016(2) 0.041(3) 
O2 0.0541(19) 0.063(2) 0.0360(16) 0.0230(15) 0.0179(15) 0.0418(17) 
C12 0.113(5) 0.090(5) 0.047(3) 0.031(3) 0.026(3) 0.070(4) 
C13 0.086(4) 0.073(4) 0.043(3) 0.030(3) 0.012(3) 0.055(3) 
N2 0.043(2) 0.046(2) 0.045(2) 0.0208(18) 0.0091(18) 0.0228(18) 
C14 0.035(2) 0.043(3) 0.063(3) 0.033(2) 0.013(2) 0.021(2) 
C15 0.030(2) 0.031(2) 0.055(3) 0.022(2) 0.014(2) 0.0154(17) 
C16 0.031(2) 0.041(3) 0.083(4) 0.033(3) 0.014(2) 0.018(2) 
C17 0.042(3) 0.035(3) 0.091(4) 0.029(3) 0.030(3) 0.025(2) 
C18 0.063(4) 0.055(4) 0.105(5) 0.024(3) 0.024(3) 0.045(3) 
C19 0.051(3) 0.038(3) 0.073(3) 0.021(2) 0.029(3) 0.030(2) 
C20 0.045(3) 0.037(2) 0.050(3) 0.018(2) 0.020(2) 0.025(2) 
C21 0.035(2) 0.028(2) 0.059(3) 0.024(2) 0.021(2) 0.0158(18) 
O3 0.0423(17) 0.0420(18) 0.0446(17) 0.0174(14) 0.0141(14) 0.0288(14) 
C22 0.074(4) 0.067(4) 0.057(3) 0.009(3) 0.021(3) 0.049(3) 
N3 0.106(4) 0.114(4) 0.041(3) 0.006(3) 0.008(3) 0.088(4) 
O4 0.081(3) 0.100(3) 0.0336(18) 0.0045(18) 0.0000(18) 0.066(2) 
C27 0.071(6) 0.064(7) 0.037(4) 0.021(5) 0.010(4) 0.042(6) 
N4 0.066(3) 0.087(3) 0.040(2) 0.024(2) 0.016(2) 0.052(3) 
N3' 0.106(4) 0.114(4) 0.041(3) 0.006(3) 0.008(3) 0.088(4) 
O4' 0.081(3) 0.100(3) 0.0336(18) 0.0045(18) 0.0000(18) 0.066(2) 
C27' 0.09(2) 0.040(12) 0.035(9) 0.028(8) -0.003(11) 0.030(14) 
N4' 0.066(3) 0.087(3) 0.040(2) 0.024(2) 0.016(2) 0.052(3) 
C28 0.044(3) 0.064(3) 0.052(3) 0.030(2) 0.010(2) 0.033(2) 
O5 0.0423(16) 0.0437(17) 0.0375(15) 0.0165(13) 0.0132(13) 0.0321(14) 
N11 0.095(6) 0.101(6) 0.100(5) 0.005(5) 0.060(5) 0.007(5) 
O11 0.121(6) 0.178(7) 0.138(6) 0.039(5) 0.057(5) 0.031(5) 
O12 0.175(7) 0.117(6) 0.249(10) -0.052(6) 0.140(7) -0.013(5) 
O13 0.175(8) 0.154(7) 0.160(7) 0.073(6) 0.091(6) 0.060(6) 

_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 O2 1.936(3) . ? 
Cu1 O5 1.941(3) . ? 
Cu1 N1 1.943(4) . ? 
Cu1 O1 1.945(3) . ? 
Cu1 O5 2.413(3) 2_666 ? 
Cu1 Cu1' 2.703(19) . ? 
Cu1 Cu2 3.0013(7) . ? 
Cu2 O2 1.906(3) . ? 
Cu2 O3 1.907(3) . ? 
Cu2 O5 1.928(3) . ? 
Cu2 N2 1.937(4) . ? 
Cu2 Cu2' 2.787(17) . ? 
Cu2 O1 3.084(3) 2_666 ? 
Cu2' O4 1.789(18) . ? 
Cu2' O3 1.867(18) . ? 
Cu2' N3 2.075(17) . ? 
Cu2' O5 2.199(17) . ? 
Cu2' Cu1' 2.96(3) . ? 
Cu1' O1 1.701(19) . ? 
Cu1' O4 2.03(2) . ? 
Cu1' N4 2.06(2) . ? 
Cu1' O5 2.25(2) . ? 
O1 C1 1.317(5) . ? 
C1 C7 1.413(6) . ? 
C1 C2 1.414(6) . ? 
C2 C3 1.416(6) . ? 
C2 C28 1.421(7) . ? 
C3 C4 1.373(7) . ? 
C4 C6 1.346(7) . ? 
C4 C5 1.515(6) . ? 
C6 C7 1.409(6) . ? 
C7 C8 1.443(7) . ? 
C8 N1 1.280(6) . ? 
N1 C9 1.468(6) . ? 
C9 C10 1.461(8) . ? 
C10 C11 1.485(7) . ? 
C11 O2 1.428(5) . ? 
C11 C12 1.477(7) . ? 
C12 C13 1.467(8) . ? 
C13 N2 1.492(6) . ? 
N2 C14 1.281(6) . ? 
C14 C15 1.442(7) . ? 
C15 C16 1.407(6) . ? 
C15 C21 1.412(6) . ? 
C16 C17 1.375(7) . ? 
C17 C19 1.356(8) . ? 
C17 C18 1.525(6) . ? 
C19 C20 1.422(6) . ? 
C20 C21 1.413(6) . ? 
C20 C22 1.419(7) . ? 
C21 O3 1.309(5) . ? 
C22 N3 1.280(7) . ? 
N3 C23 1.508(10) . ? 
C23 C24 1.471(13) . ? 
C24 C25 1.494(12) . ? 
C25 O4 1.451(8) . ? 
C25 C26 1.464(11) . ? 
C26 C27 1.528(12) . ? 
C27 N4 1.443(9) . ? 
N4 C28 1.288(6) . ? 
C23' C24' 1.59(3) . ? 
C24' C25' 1.58(2) . ? 
C25' C26' 1.66(3) . ? 
C26' C27' 1.43(4) . ? 
O5 Cu1 2.413(3) 2_666 ? 
O5 Cu2 3.904(3) 2_666 ? 
N11 O12 1.142(9) . ? 
N11 O13 1.240(11) . ? 
N11 O11 1.242(11) . ? 

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 
O2 Cu1 O5 77.15(12) . . ? 
O2 Cu1 N1 95.59(14) . . ? 
O5 Cu1 N1 172.43(14) . . ? 
O2 Cu1 O1 160.67(14) . . ? 
O5 Cu1 O1 93.64(12) . . ? 
N1 Cu1 O1 93.94(14) . . ? 
O2 Cu1 O5 95.67(12) . 2_666 ? 
O5 Cu1 O5 83.37(12) . 2_666 ? 
N1 Cu1 O5 95.33(14) . 2_666 ? 
O1 Cu1 O5 100.15(12) . 2_666 ? 
O2 Cu1 Cu1' 128.0(4) . . ? 
O5 Cu1 Cu1' 55.1(4) . . ? 
N1 Cu1 Cu1' 132.5(4) . . ? 
O1 Cu1 Cu1' 38.8(4) . . ? 
O5 Cu1 Cu1' 97.6(4) 2_666 . ? 
O2 Cu1 Cu2 38.29(9) . . ? 
O5 Cu1 Cu2 38.97(8) . . ? 
N1 Cu1 Cu2 133.86(12) . . ? 
O1 Cu1 Cu2 129.53(9) . . ? 
O5 Cu1 Cu2 91.62(7) 2_666 . ? 
Cu1' Cu1 Cu2 91.3(4) . . ? 
O2 Cu2 O3 165.83(13) . . ? 
O2 Cu2 O5 78.18(12) . . ? 
O3 Cu2 O5 91.54(12) . . ? 
O2 Cu2 N2 96.71(15) . . ? 
O3 Cu2 N2 94.94(14) . . ? 
O5 Cu2 N2 169.51(15) . . ? 
O2 Cu2 Cu2' 125.2(4) . . ? 
O3 Cu2 Cu2' 41.8(4) . . ? 
O5 Cu2 Cu2' 51.8(4) . . ? 
N2 Cu2 Cu2' 136.2(4) . . ? 
O2 Cu2 Cu1 39.00(9) . . ? 
O3 Cu2 Cu1 129.54(9) . . ? 
O5 Cu2 Cu1 39.29(8) . . ? 
N2 Cu2 Cu1 135.46(12) . . ? 
Cu2' Cu2 Cu1 87.8(4) . . ? 
O2 Cu2 O1 86.74(11) . 2_666 ? 
O3 Cu2 O1 101.28(10) . 2_666 ? 
O5 Cu2 O1 80.44(11) . 2_666 ? 
N2 Cu2 O1 90.19(13) . 2_666 ? 
Cu2' Cu2 O1 103.2(3) . 2_666 ? 
Cu1 Cu2 O1 84.00(5) . 2_666 ? 
O4 Cu2' O3 166.5(10) . . ? 
O4 Cu2' N3 100.8(8) . . ? 
O3 Cu2' N3 86.3(7) . . ? 
O4 Cu2' O5 91.2(7) . . ? 
O3 Cu2' O5 84.6(6) . . ? 
N3 Cu2' O5 162.8(9) . . ? 
O4 Cu2' Cu2 128.8(8) . . ? 
O3 Cu2' Cu2 43.0(4) . . ? 
N3 Cu2' Cu2 129.2(8) . . ? 
O5 Cu2' Cu2 43.5(3) . . ? 
O4 Cu2' Cu1' 42.4(5) . . ? 
O3 Cu2' Cu1' 133.3(8) . . ? 
N3 Cu2' Cu1' 139.9(8) . . ? 
O5 Cu2' Cu1' 49.1(5) . . ? 
Cu2 Cu2' Cu1' 90.5(6) . . ? 
O1 Cu1' O4 156.8(12) . . ? 
O1 Cu1' N4 92.0(9) . . ? 
O4 Cu1' N4 94.1(8) . . ? 
O1 Cu1' O5 90.5(8) . . ? 
O4 Cu1' O5 83.7(7) . . ? 
N4 Cu1' O5 177.5(10) . . ? 
O1 Cu1' Cu1 45.7(5) . . ? 
O4 Cu1' Cu1 123.1(9) . . ? 
N4 Cu1' Cu1 137.5(9) . . ? 
O5 Cu1' Cu1 45.0(4) . . ? 
O1 Cu1' Cu2' 135.3(10) . . ? 
O4 Cu1' Cu2' 36.4(5) . . ? 
N4 Cu1' Cu2' 130.1(9) . . ? 
O5 Cu1' Cu2' 47.6(5) . . ? 
Cu1 Cu1' Cu2' 90.4(7) . . ? 
C1 O1 Cu1' 137.3(7) . . ? 
C1 O1 Cu1 126.9(3) . . ? 
Cu1' O1 Cu1 95.5(7) . . ? 
O1 C1 C7 123.6(4) . . ? 
O1 C1 C2 119.3(4) . . ? 
C7 C1 C2 117.1(4) . . ? 
C1 C2 C3 120.2(4) . . ? 
C1 C2 C28 123.6(4) . . ? 
C3 C2 C28 116.2(4) . . ? 
C4 C3 C2 121.8(4) . . ? 
C6 C4 C3 117.6(4) . . ? 
C6 C4 C5 121.4(5) . . ? 
C3 C4 C5 121.0(5) . . ? 
C4 C6 C7 124.1(5) . . ? 
C6 C7 C1 119.0(4) . . ? 
C6 C7 C8 117.3(4) . . ? 
C1 C7 C8 123.7(4) . . ? 
N1 C8 C7 127.0(4) . . ? 
C8 N1 C9 116.9(4) . . ? 
C8 N1 Cu1 124.8(3) . . ? 
C9 N1 Cu1 118.1(3) . . ? 
C10 C9 N1 114.1(5) . . ? 
C9 C10 C11 117.0(5) . . ? 
O2 C11 C12 111.4(4) . . ? 
O2 C11 C10 110.7(4) . . ? 
C12 C11 C10 115.8(5) . . ? 
C11 O2 Cu2 127.4(3) . . ? 
C11 O2 Cu1 128.8(3) . . ? 
Cu2 O2 Cu1 102.71(13) . . ? 
C13 C12 C11 116.6(5) . . ? 
C12 C13 N2 116.0(4) . . ? 
C14 N2 C13 115.5(4) . . ? 
C14 N2 Cu2 123.0(3) . . ? 
C13 N2 Cu2 121.4(3) . . ? 
N2 C14 C15 127.1(4) . . ? 
C16 C15 C21 119.7(4) . . ? 
C16 C15 C14 116.5(4) . . ? 
C21 C15 C14 123.7(4) . . ? 
C17 C16 C15 122.5(5) . . ? 
C19 C17 C16 118.8(4) . . ? 
C19 C17 C18 121.2(5) . . ? 
C16 C17 C18 120.0(5) . . ? 
C17 C19 C20 121.0(5) . . ? 
C21 C20 C22 122.6(4) . . ? 
C21 C20 C19 120.9(4) . . ? 
C22 C20 C19 116.5(4) . . ? 
O3 C21 C15 123.1(4) . . ? 
O3 C21 C20 119.9(4) . . ? 
C15 C21 C20 117.0(4) . . ? 
C21 O3 Cu2' 137.9(6) . . ? 
C21 O3 Cu2 126.9(3) . . ? 
Cu2' O3 Cu2 95.2(5) . . ? 
N3 C22 C20 127.1(5) . . ? 
C22 N3 C23 121.0(6) . . ? 
C22 N3 Cu2' 126.0(6) . . ? 
C23 N3 Cu2' 111.6(7) . . ? 
C24 C23 N3 112.5(8) . . ? 
C23 C24 C25 116.0(9) . . ? 
O4 C25 C26 111.0(6) . . ? 
O4 C25 C24 106.3(7) . . ? 
C26 C25 C24 116.3(7) . . ? 
C25 O4 Cu2' 124.0(7) . . ? 
C25 O4 Cu1' 117.7(7) . . ? 
Cu2' O4 Cu1' 101.2(8) . . ? 
C25 C26 C27 118.0(8) . . ? 
N4 C27 C26 109.8(7) . . ? 
C28 N4 C27 118.6(5) . . ? 
C28 N4 Cu1' 120.9(6) . . ? 
C27 N4 Cu1' 119.3(7) . . ? 
C25' C24' C23' 106.5(15) . . ? 
C24' C25' C26' 95.4(13) . . ? 
C27' C26' C25' 105.4(15) . . ? 
N4 C28 C2 126.8(4) . . ? 
Cu2 O5 Cu1 101.74(13) . . ? 
Cu2 O5 Cu2' 84.7(5) . . ? 
Cu1 O5 Cu2' 152.1(5) . . ? 
Cu2 O5 Cu1' 155.4(5) . . ? 
Cu1 O5 Cu1' 79.9(5) . . ? 
Cu2' O5 Cu1' 83.3(7) . . ? 
Cu2 O5 Cu1 99.22(12) . 2_666 ? 
Cu1 O5 Cu1 96.63(12) . 2_666 ? 
Cu2' O5 Cu1 109.2(5) . 2_666 ? 
Cu1' O5 Cu1 105.0(5) . 2_666 ? 
Cu2 O5 Cu2 133.96(12) . 2_666 ? 
Cu1 O5 Cu2 58.24(7) . 2_666 ? 
Cu2' O5 Cu2 133.5(5) . 2_666 ? 
Cu1' O5 Cu2 67.9(5) . 2_666 ? 
Cu1 O5 Cu2 50.22(5) 2_666 2_666 ? 
O12 N11 O13 124.6(12) . . ? 
O12 N11 O11 121.9(13) . . ? 
O13 N11 O11 113.1(9) . . ? 

_diffrn_measured_fraction_theta_max    0.952 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.952 
_refine_diff_density_max    0.629 
_refine_diff_density_min   -0.437 
_refine_diff_density_rms    0.093 

data_Cu2Ni4_heteronuclear-fredy 

_database_code_CSD	169117


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C41 H61 Cu2 N4 Ni4 O21.50' 
_chemical_formula_weight          1315.86 

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' 
'Ni'  'Ni'   0.3393   1.1124 
'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   ' 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, y, -z' 
'x+1/2, y+1/2, z' 
'-x+1/2, y+1/2, -z' 

_cell_length_a                    24.1862(14) 
_cell_length_b                    20.1001(12) 
_cell_length_c                    13.9551(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.2230(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      6773.5(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     21647 
_cell_measurement_theta_min       3.00 
_cell_measurement_theta_max       29.43 

_exptl_crystal_description        'thin plate' 
_exptl_crystal_colour             'pale green' 
_exptl_crystal_size_max           0.18 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.01 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.290 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2708 
_exptl_absorpt_coefficient_mu     1.767 
_exptl_absorpt_correction_type    'none' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.69410 
_diffrn_radiation_type            Synchrotron
_diffrn_radiation_source          'Daresbury SRS Station 9.8'
_diffrn_radiation_monochromator   'Silicon 111'
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'omega rotation with narrow scans' 
_diffrn_detector_area_resol_mean  8.192 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             21150 
_diffrn_reflns_av_R_equivalents   0.0237 
_diffrn_reflns_av_sigmaI/netI     0.0393 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        29 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.24 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              11931 
_reflns_number_gt                 10203 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'local programs' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement   'Bruker SHELXTL' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker 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. 
The structure could be solved and refined in both C2/m and C2; in the C2/m 
solution, the molecule lies on a mirror plane with the dfmp component 
disordered, having 50% occupancy on either side of the mirror. Since this 
implies that no individual molecule actually possesses mirror symmetry, the 
solution in C2 was preferred. In this space group no major disorder of the 
complex is exhibited but the structure behaves as a racemic twin. 
All the non-hydrogen atoms were refined with anisotropic atomic displacement 
parameters; hydrogen atoms bonded to carbon were inserted at calculated 
positions, those bonded to oxygen atoms were not included in the model. 
Soft restraints on the atomic displacement parameters(DELU, ISOR) were 
applied globally.
; 

_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^)+(0.1743P)^2^+22.7928P] 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          11931 
_refine_ls_number_parameters      700 
_refine_ls_number_restraints      1368 
_refine_ls_R_factor_all           0.0886 
_refine_ls_R_factor_gt            0.0741 
_refine_ls_wR_factor_ref          0.2459 
_refine_ls_wR_factor_gt           0.2329 
_refine_ls_goodness_of_fit_ref    1.055 
_refine_ls_restrained_S_all       1.011 
_refine_ls_shift/su_max           0.057 
_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 0.27370(5) 0.43009(5) 0.38835(9) 0.0332(3) Uani 1 1 d U A . 
Cu2 Cu 0.27372(5) 0.57295(5) 0.38790(10) 0.0370(3) Uani 1 1 d U A . 
Ni1 Ni 0.15296(5) 0.57123(5) 0.33907(10) 0.0304(3) Uani 1 1 d U A . 
Ni2 Ni 0.15363(5) 0.43276(4) 0.33851(9) 0.0284(3) Uani 1 1 d U A . 
Ni3 Ni 0.23222(3) 0.50138(10) 0.19727(5) 0.0372(2) Uani 1 1 d U A . 
Ni4 Ni 0.11385(3) 0.50207(11) 0.14416(5) 0.0427(2) Uani 1 1 d U A . 
O1 O 0.2146(3) 0.3695(3) 0.3751(5) 0.0358(15) Uani 1 1 d DU . . 
C1 C 0.2146(3) 0.3040(4) 0.3677(7) 0.034(2) Uani 1 1 d DU . . 
C2 C 0.1665(4) 0.2690(4) 0.3408(7) 0.044(2) Uani 1 1 d DU . . 
C3 C 0.1669(4) 0.1985(4) 0.3332(7) 0.043(2) Uani 1 1 d DU . . 
H3 H 0.1336 0.1757 0.3145 0.052 Uiso 1 1 calc R . . 
C4 C 0.2155(3) 0.1623(4) 0.3529(8) 0.046(3) Uani 1 1 d DU . . 
C5 C 0.2164(4) 0.0887(5) 0.3422(12) 0.072(4) Uani 1 1 d DU . . 
H5A H 0.2075 0.0678 0.4030 0.109 Uiso 1 1 calc R . . 
H5B H 0.2533 0.0745 0.3251 0.109 Uiso 1 1 calc R . . 
H5C H 0.1890 0.0753 0.2916 0.109 Uiso 1 1 calc R . . 
C6 C 0.2628(4) 0.1980(4) 0.3747(8) 0.048(3) Uani 1 1 d DU . . 
H6 H 0.2964 0.1739 0.3845 0.058 Uiso 1 1 calc R . . 
C7 C 0.2653(4) 0.2683(4) 0.3836(6) 0.0348(19) Uani 1 1 d DU . . 
C8 C 0.3183(4) 0.2982(5) 0.4134(7) 0.0317(18) Uani 1 1 d U A . 
H8 H 0.3483 0.2693 0.4308 0.038 Uiso 1 1 calc R . . 
N1 N 0.3263(3) 0.3562(4) 0.4173(6) 0.0344(16) Uani 1 1 d U . . 
C9 C 0.3869(5) 0.3775(6) 0.4515(11) 0.055(3) Uani 0.40 1 d PU A 1 
H9A H 0.3998 0.3453 0.5016 0.066 Uiso 0.40 1 calc PR A 1 
H9B H 0.4102 0.3705 0.3964 0.066 Uiso 0.50 1 calc PR A 1 
C10 C 0.3990(8) 0.4391(11) 0.4866(19) 0.046(4) Uani 0.40 1 d PU A 1 
H10A H 0.4399 0.4417 0.4917 0.055 Uiso 0.40 1 calc PR A 1 
H10B H 0.3870 0.4390 0.5533 0.055 Uiso 0.40 1 calc PR A 1 
C11 C 0.3793(3) 0.5062(6) 0.4435(6) 0.0478(16) Uani 0.40 1 d PU A 1 
H11 H 0.3864 0.4919 0.3766 0.057 Uiso 0.40 1 calc PR A 1 
C12 C 0.4055(19) 0.571(2) 0.431(3) 0.056(6) Uani 0.40 1 d PU A 1 
H12A H 0.4272 0.5781 0.4924 0.068 Uiso 0.40 1 calc PR A 1 
H12B H 0.4332 0.5623 0.3829 0.068 Uiso 0.40 1 calc PR A 1 
C13 C 0.3895(12) 0.6203(14) 0.412(2) 0.047(5) Uani 0.40 1 d PU A 1 
H13A H 0.3996 0.6289 0.3455 0.057 Uiso 0.40 1 calc PR A 1 
H13B H 0.4109 0.6523 0.4533 0.057 Uiso 0.40 1 calc PR A 1 
C9' C 0.3869(5) 0.3775(6) 0.4515(11) 0.055(3) Uani 0.60 1 d PU A 2 
H9'1 H 0.3889 0.3833 0.5221 0.066 Uiso 0.60 1 calc PR A 2 
H9'2 H 0.4128 0.3415 0.4361 0.066 Uiso 0.60 1 calc PR A 2 
C10' C 0.4033(8) 0.4360(9) 0.409(2) 0.060(4) Uani 0.60 1 d PU A 2 
H10C H 0.3940 0.4321 0.3393 0.072 Uiso 0.50 1 calc PR A 2 
H10D H 0.4442 0.4383 0.4174 0.072 Uiso 0.60 1 calc PR A 2 
C11' C 0.3793(3) 0.5062(6) 0.4435(6) 0.0478(16) Uani 0.60 1 d PU A 2 
H11' H 0.3874 0.5097 0.5144 0.057 Uiso 0.60 1 calc PR A 2 
C12' C 0.4046(11) 0.5581(12) 0.4019(17) 0.045(4) Uani 0.60 1 d PU A 2 
H12C H 0.3951 0.5589 0.3320 0.054 Uiso 0.60 1 calc PR A 2 
H12D H 0.4453 0.5545 0.4123 0.054 Uiso 0.60 1 calc PR A 2 
C13' C 0.3807(8) 0.6303(11) 0.4558(18) 0.048(4) Uani 0.60 1 d PU A 2 
H13C H 0.3803 0.6245 0.5262 0.057 Uiso 0.60 1 calc PR A 2 
H13D H 0.4048 0.6686 0.4422 0.057 Uiso 0.60 1 calc PR A 2 
O2 O 0.32018(17) 0.5016(5) 0.4264(3) 0.0423(10) Uani 1 1 d U . . 
N2 N 0.3281(4) 0.6402(5) 0.4166(9) 0.055(2) Uani 1 1 d U . . 
C14 C 0.3142(5) 0.7080(6) 0.4007(9) 0.050(3) Uani 1 1 d U A . 
H14 H 0.3446 0.7380 0.4023 0.060 Uiso 1 1 calc R . . 
O3 O 0.2134(3) 0.6355(3) 0.3696(5) 0.0372(16) Uani 1 1 d DU . . 
C21 C 0.2133(3) 0.7018(4) 0.3658(7) 0.035(2) Uani 1 1 d DU A . 
C15 C 0.2624(4) 0.7370(4) 0.3832(8) 0.043(2) Uani 1 1 d DU . . 
C16 C 0.2637(4) 0.8067(4) 0.3752(7) 0.043(2) Uani 1 1 d DU A . 
H16 H 0.2976 0.8299 0.3869 0.052 Uiso 1 1 calc R . . 
C17 C 0.2157(4) 0.8416(4) 0.3504(8) 0.052(3) Uani 1 1 d DU . . 
C18 C 0.2173(5) 0.9176(4) 0.3429(7) 0.053(3) Uani 1 1 d DU A . 
H18A H 0.1795 0.9347 0.3328 0.079 Uiso 1 1 calc R . . 
H18B H 0.2391 0.9304 0.2887 0.079 Uiso 1 1 calc R . . 
H18C H 0.2345 0.9362 0.4023 0.079 Uiso 1 1 calc R . . 
C19 C 0.1670(4) 0.8068(4) 0.3421(8) 0.041(2) Uani 1 1 d DU A . 
H19 H 0.1336 0.8312 0.3308 0.049 Uiso 1 1 calc R . . 
C20 C 0.1633(3) 0.7373(3) 0.3494(6) 0.0286(17) Uani 1 1 d DU . . 
C22 C 0.1108(4) 0.7079(5) 0.3325(9) 0.044(3) Uani 1 1 d U A . 
H22 H 0.0805 0.7375 0.3206 0.052 Uiso 1 1 calc R . . 
N3 N 0.0990(4) 0.6435(4) 0.3314(8) 0.0387(19) Uani 1 1 d U . . 
C23 C 0.0374(4) 0.6288(5) 0.3174(10) 0.046(3) Uani 1 1 d U A . 
H23A H 0.0266 0.6270 0.2479 0.056 Uiso 1 1 calc R . . 
H23B H 0.0160 0.6649 0.3462 0.056 Uiso 1 1 calc R . . 
C24 C 0.0236(4) 0.5622(5) 0.3644(7) 0.032(2) Uani 1 1 d U . . 
H24A H 0.0420 0.5608 0.4295 0.039 Uiso 1 1 calc R A . 
H24B H -0.0169 0.5601 0.3716 0.039 Uiso 1 1 calc R . . 
C25 C 0.0400(2) 0.5040(6) 0.3120(4) 0.0331(11) Uani 1 1 d U A . 
H25 H 0.0174 0.5032 0.2497 0.040 Uiso 1 1 calc R . . 
O4 O 0.09746(15) 0.5005(5) 0.2899(3) 0.0315(8) Uani 1 1 d U . . 
C26 C 0.0262(5) 0.4377(5) 0.3692(9) 0.046(2) Uani 1 1 d U . . 
H26A H 0.0469 0.4385 0.4325 0.055 Uiso 1 1 calc R A . 
H26B H -0.0138 0.4373 0.3808 0.055 Uiso 1 1 calc R . . 
C27 C 0.0401(5) 0.3757(5) 0.3186(11) 0.057(3) Uani 1 1 d U A . 
H27A H 0.0175 0.3390 0.3429 0.068 Uiso 1 1 calc R . . 
H27B H 0.0297 0.3812 0.2494 0.068 Uiso 1 1 calc R . . 
N4 N 0.0966(4) 0.3574(4) 0.3290(7) 0.0355(17) Uani 1 1 d U . . 
C28 C 0.1090(4) 0.2975(5) 0.3317(8) 0.040(2) Uani 1 1 d U A . 
H28 H 0.0792 0.2667 0.3277 0.048 Uiso 1 1 calc R . . 
O5 O 0.22139(15) 0.5023(5) 0.3440(3) 0.0299(7) Uani 1 1 d U . . 
O41 O 0.1445(3) 0.5563(3) 0.4816(5) 0.0374(15) Uani 1 1 d U . . 
O42 O 0.1435(2) 0.4454(3) 0.4846(5) 0.0293(12) Uani 1 1 d U . . 
C41 C 0.1428(2) 0.4978(6) 0.5240(4) 0.0301(12) Uani 1 1 d U A . 
C42 C 0.1386(3) 0.4943(6) 0.6309(5) 0.0365(17) Uani 1 1 d U . . 
H42A H 0.1401 0.5393 0.6578 0.055 Uiso 1 1 calc R A . 
H42B H 0.1695 0.4680 0.6593 0.055 Uiso 1 1 calc R . . 
H42C H 0.1035 0.4732 0.6454 0.055 Uiso 1 1 calc R . . 
O30 O 0.1694(3) 0.5701(4) 0.1878(5) 0.0421(13) Uani 1 1 d U . . 
C31 C 0.1772(4) 0.6342(4) 0.1508(6) 0.0488(17) Uani 1 1 d U A . 
C32 C 0.2328(4) 0.6708(4) 0.1475(6) 0.0487(18) Uani 1 1 d U . . 
C33 C 0.2340(5) 0.7345(4) 0.1246(6) 0.057(2) Uani 1 1 d U A . 
H33 H 0.2689 0.7560 0.1340 0.068 Uiso 1 1 calc R . . 
C34 C 0.1909(7) 0.7737(5) 0.0888(7) 0.084(3) Uani 1 1 d U . . 
C35 C 0.1954(7) 0.8454(6) 0.0714(9) 0.099(4) Uani 1 1 d U A . 
H35A H 0.2344 0.8573 0.0656 0.148 Uiso 1 1 calc R . . 
H35B H 0.1806 0.8699 0.1250 0.148 Uiso 1 1 calc R . . 
H35C H 0.1742 0.8569 0.0118 0.148 Uiso 1 1 calc R . . 
C36 C 0.1380(7) 0.7367(6) 0.0813(8) 0.081(3) Uani 1 1 d U A . 
H36 H 0.1059 0.7593 0.0560 0.097 Uiso 1 1 calc R . . 
C37 C 0.1325(5) 0.6702(7) 0.1093(8) 0.075(3) Uani 1 1 d U . . 
O31 O 0.2926(3) 0.5732(4) 0.2104(6) 0.0497(15) Uani 1 1 d U . . 
C38 C 0.2827(4) 0.6381(5) 0.1835(7) 0.055(2) Uani 1 1 d U A . 
H38 H 0.3142 0.6662 0.1898 0.066 Uiso 1 1 calc R . . 
O32 O 0.0631(3) 0.5761(5) 0.1019(6) 0.077(2) Uani 1 1 d DU . . 
C39 C 0.0767(5) 0.6398(6) 0.0888(9) 0.081(3) Uani 1 1 d DU A . 
H39 H 0.0482 0.6685 0.0641 0.097 Uiso 1 1 calc R . . 
O51 O 0.2365(2) 0.5065(6) 0.0515(3) 0.0548(15) Uani 1 1 d U . . 
O52 O 0.1444(2) 0.5057(8) 0.0115(4) 0.0753(19) Uani 1 1 d U . . 
C51 C 0.1933(3) 0.5048(9) -0.0073(5) 0.064(3) Uani 1 1 d U A . 
C52 C 0.2059(5) 0.5017(13) -0.1142(6) 0.099(4) Uani 1 1 d U . . 
H52A H 0.1924 0.4595 -0.1417 0.148 Uiso 1 1 calc R A . 
H52B H 0.2459 0.5050 -0.1205 0.148 Uiso 1 1 calc R . . 
H52C H 0.1873 0.5388 -0.1485 0.148 Uiso 1 1 calc R . . 
O6 O 0.1717(3) 0.4324(4) 0.1961(5) 0.0419(13) Uani 1 1 d U . . 
O7 O 0.0514(4) 0.4350(8) 0.0920(10) 0.118(4) Uani 1 1 d U . . 
O8 O 0.2896(4) 0.4253(5) 0.2064(6) 0.061(2) Uani 1 1 d U . . 
O1W O 0.0896(3) 0.3377(4) 0.5696(7) 0.064(3) Uani 1 1 d U . . 
O2W O 0.0927(4) 0.6683(4) 0.5693(7) 0.060(2) Uani 1 1 d U . . 
O3W O 0.0000 0.2599(8) 0.5000 0.085(5) Uani 1 2 d SU . . 
O4W O 0.0124(4) 0.1725(4) 0.3424(7) 0.087(3) Uani 1 1 d U . . 
O5W O 0.0000 0.7461(6) 0.5000 0.059(3) Uani 1 2 d SU . . 
O6W O -0.0532(15) 0.448(3) 0.125(2) 0.118(14) Uani 0.50 1 d PU B 1 
O6W' O -0.0632(14) 0.478(3) 0.122(3) 0.131(15) Uani 0.50 1 d PU C 2 
O7W O 0.0976(4) 0.6443(8) 0.7722(8) 0.119(4) Uani 1 1 d U . . 
O8W O 0.3476(11) 0.488(2) -0.0008(18) 0.169(15) Uani 0.50 1 d PU . . 

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 0.0222(6) 0.0292(6) 0.0480(7) 0.0023(6) 0.0001(5) 0.0033(5) 
Cu2 0.0232(7) 0.0342(7) 0.0530(8) 0.0045(6) -0.0026(6) -0.0027(5) 
Ni1 0.0203(7) 0.0267(7) 0.0443(8) 0.0060(6) 0.0018(5) 0.0030(5) 
Ni2 0.0253(7) 0.0235(6) 0.0361(7) 0.0012(5) -0.0016(5) 0.0032(5) 
Ni3 0.0316(4) 0.0458(4) 0.0347(4) -0.0012(8) 0.0056(3) 0.0087(8) 
Ni4 0.0359(4) 0.0601(5) 0.0316(4) -0.0032(9) -0.0030(3) 0.0067(9) 
O1 0.033(3) 0.026(3) 0.050(4) 0.007(3) 0.006(3) 0.005(2) 
C1 0.035(4) 0.021(4) 0.046(6) 0.004(4) 0.018(4) -0.001(3) 
C2 0.039(4) 0.036(4) 0.058(6) -0.001(4) 0.023(4) 0.002(3) 
C3 0.045(5) 0.027(4) 0.059(7) -0.003(4) 0.017(5) 0.000(4) 
C4 0.049(6) 0.026(4) 0.063(7) 0.014(4) -0.003(5) 0.006(3) 
C5 0.025(6) 0.042(5) 0.151(13) -0.003(7) 0.012(6) 0.011(4) 
C6 0.036(5) 0.041(4) 0.070(8) 0.009(5) 0.027(5) 0.007(4) 
C7 0.040(4) 0.036(4) 0.028(4) -0.001(4) 0.004(4) 0.010(3) 
C8 0.025(4) 0.041(4) 0.029(4) 0.010(4) -0.001(3) 0.016(3) 
N1 0.022(3) 0.037(3) 0.045(4) 0.005(3) 0.008(3) 0.008(2) 
C9 0.026(4) 0.049(4) 0.088(8) 0.034(5) -0.007(5) 0.006(4) 
C10 0.016(7) 0.060(7) 0.063(11) 0.007(7) 0.004(7) 0.014(6) 
C11 0.018(2) 0.045(3) 0.080(4) 0.002(5) -0.004(3) 0.002(4) 
C12 0.031(8) 0.050(9) 0.087(17) -0.005(13) -0.007(13) -0.007(6) 
C13 0.032(6) 0.044(7) 0.063(14) -0.021(10) -0.024(10) -0.008(6) 
C9' 0.026(4) 0.049(4) 0.088(8) 0.034(5) -0.007(5) 0.006(4) 
C10' 0.026(7) 0.036(6) 0.118(13) 0.021(8) 0.013(9) 0.004(5) 
C11' 0.018(2) 0.045(3) 0.080(4) 0.002(5) -0.004(3) 0.002(4) 
C12' 0.033(7) 0.040(7) 0.061(11) -0.005(7) -0.003(8) -0.005(5) 
C13' 0.027(7) 0.041(6) 0.074(12) 0.001(8) -0.007(7) 0.003(5) 
O2 0.0224(18) 0.039(2) 0.065(3) 0.013(4) -0.0063(17) 0.002(3) 
N2 0.037(4) 0.035(3) 0.091(7) 0.010(4) -0.020(5) -0.006(3) 
C14 0.042(5) 0.037(4) 0.070(7) 0.012(5) -0.006(5) -0.009(4) 
O3 0.028(3) 0.027(3) 0.056(4) 0.016(3) -0.007(3) -0.002(2) 
C21 0.037(4) 0.027(4) 0.041(6) 0.011(4) -0.002(5) -0.008(3) 
C15 0.040(5) 0.028(4) 0.063(7) 0.003(5) 0.011(5) -0.004(3) 
C16 0.054(6) 0.025(4) 0.050(6) 0.002(4) -0.006(5) -0.018(4) 
C17 0.055(6) 0.029(5) 0.075(8) 0.006(5) 0.039(6) -0.010(4) 
C18 0.092(9) 0.017(4) 0.052(6) -0.004(4) 0.028(6) 0.000(4) 
C19 0.041(5) 0.030(4) 0.051(6) -0.003(4) 0.008(4) 0.004(3) 
C20 0.039(4) 0.018(3) 0.028(4) -0.002(3) 0.002(3) -0.003(3) 
C22 0.023(4) 0.035(4) 0.070(7) -0.021(5) -0.010(5) 0.004(3) 
N3 0.021(3) 0.022(3) 0.072(6) 0.003(3) -0.008(4) -0.004(2) 
C23 0.020(4) 0.035(4) 0.084(8) 0.020(5) -0.001(5) 0.010(3) 
C24 0.009(4) 0.028(3) 0.060(6) -0.004(4) -0.002(3) 0.002(3) 
C25 0.020(2) 0.033(3) 0.045(3) -0.003(5) 0.000(2) -0.008(4) 
O4 0.0208(17) 0.0337(18) 0.0400(19) -0.008(3) 0.0003(13) 0.009(3) 
C26 0.040(6) 0.036(4) 0.063(7) 0.000(4) 0.015(5) 0.009(4) 
C27 0.030(4) 0.032(4) 0.106(10) 0.005(5) -0.011(6) 0.009(4) 
N4 0.029(3) 0.034(3) 0.043(4) -0.003(3) 0.003(3) -0.003(3) 
C28 0.031(4) 0.028(4) 0.062(7) -0.024(4) 0.010(5) -0.001(3) 
O5 0.0228(16) 0.0299(17) 0.0365(18) 0.007(3) -0.0017(13) 0.002(2) 
O41 0.053(4) 0.029(3) 0.032(3) -0.001(2) 0.011(3) 0.000(3) 
O42 0.011(3) 0.035(3) 0.042(3) 0.005(2) -0.002(2) 0.000(2) 
C41 0.016(2) 0.038(3) 0.036(3) 0.009(4) -0.0015(18) -0.003(4) 
C42 0.037(3) 0.039(5) 0.034(3) 0.012(4) 0.003(2) -0.001(4) 
O30 0.041(3) 0.054(3) 0.031(3) 0.003(2) -0.006(2) 0.010(2) 
C31 0.064(4) 0.044(4) 0.040(4) 0.009(3) 0.018(3) 0.005(3) 
C32 0.066(5) 0.036(3) 0.044(4) -0.019(3) 0.010(4) -0.004(3) 
C33 0.102(6) 0.044(4) 0.026(4) 0.000(3) 0.032(4) -0.004(4) 
C34 0.165(9) 0.051(5) 0.038(5) 0.009(4) 0.032(6) 0.020(5) 
C35 0.163(13) 0.065(6) 0.074(8) 0.026(6) 0.055(8) 0.035(6) 
C36 0.122(7) 0.060(5) 0.059(6) 0.007(5) -0.011(6) 0.039(5) 
C37 0.080(5) 0.091(6) 0.054(5) 0.034(5) 0.012(5) 0.023(4) 
O31 0.045(3) 0.058(3) 0.048(4) 0.011(3) 0.013(3) 0.004(3) 
C38 0.063(5) 0.053(4) 0.050(5) 0.007(4) 0.018(4) -0.018(4) 
O32 0.044(4) 0.138(5) 0.049(4) 0.044(4) 0.000(3) 0.037(4) 
C39 0.066(6) 0.103(6) 0.073(7) 0.040(7) 0.005(5) 0.034(5) 
O51 0.048(3) 0.079(4) 0.038(2) 0.013(4) 0.0108(18) 0.017(4) 
O52 0.050(3) 0.144(6) 0.031(2) -0.003(5) -0.0041(19) -0.003(6) 
C51 0.051(4) 0.102(7) 0.039(3) 0.031(7) 0.000(3) -0.029(7) 
C52 0.096(8) 0.163(12) 0.039(4) -0.036(11) 0.015(4) -0.035(14) 
O6 0.035(3) 0.057(3) 0.034(3) -0.002(3) 0.010(2) 0.003(2) 
O7 0.048(5) 0.195(8) 0.111(8) -0.065(8) 0.005(5) -0.045(6) 
O8 0.039(4) 0.088(5) 0.056(4) 0.007(4) 0.006(3) 0.033(4) 
O1W 0.033(4) 0.050(5) 0.112(8) 0.012(5) 0.013(5) 0.017(4) 
O2W 0.048(5) 0.043(5) 0.089(6) -0.037(4) 0.017(4) -0.006(4) 
O3W 0.035(7) 0.075(10) 0.146(14) 0.000 0.015(8) 0.000 
O4W 0.074(5) 0.075(5) 0.115(7) -0.045(5) 0.043(5) -0.050(4) 
O5W 0.062(8) 0.041(6) 0.075(8) 0.000 0.013(6) 0.000 
O6W 0.049(15) 0.26(4) 0.037(10) 0.015(17) -0.024(9) 0.015(18) 
O6W' 0.030(11) 0.32(5) 0.048(9) 0.075(18) -0.004(7) 0.015(18) 
O7W 0.070(6) 0.199(12) 0.088(7) -0.012(7) -0.004(5) 0.043(7) 
O8W 0.14(2) 0.25(4) 0.117(16) 0.04(2) 0.026(14) 0.12(3) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Cu1 O1 1.880(7) . ? 
Cu1 O2 1.883(9) . ? 
Cu1 N1 1.982(8) . ? 
Cu1 O5 2.001(8) . ? 
Cu1 O8 2.591(9) . ? 
Cu1 Cu2 2.8716(9) . ? 
Cu1 Ni2 2.9483(16) . ? 
Cu2 O2 1.882(8) . ? 
Cu2 N2 1.913(10) . ? 
Cu2 O3 1.933(6) . ? 
Cu2 O5 1.976(8) . ? 
Cu2 O31 2.544(8) . ? 
Cu2 Ni1 2.9619(17) . ? 
Ni1 N3 1.952(9) . ? 
Ni1 O3 1.979(7) . ? 
Ni1 O41 2.033(7) . ? 
Ni1 O4 2.046(8) . ? 
Ni1 O5 2.156(7) . ? 
Ni1 O30 2.170(7) . ? 
Ni1 Ni2 2.7834(9) . ? 
Ni2 O1 1.991(6) . ? 
Ni2 O4 2.015(7) . ? 
Ni2 N4 2.047(9) . ? 
Ni2 O6 2.058(7) . ? 
Ni2 O42 2.082(7) . ? 
Ni2 O5 2.152(7) . ? 
Ni3 O6 2.016(8) . ? 
Ni3 O51 2.045(5) . ? 
Ni3 O30 2.053(8) . ? 
Ni3 O31 2.055(9) . ? 
Ni3 O8 2.064(8) . ? 
Ni3 O5 2.079(4) . ? 
Ni3 Ni4 2.9169(11) . ? 
Ni4 O30 1.989(8) . ? 
Ni4 O32 1.997(8) . ? 
Ni4 O52 2.033(5) . ? 
Ni4 O6 2.081(8) . ? 
Ni4 O4 2.094(4) . ? 
Ni4 O7 2.121(11) . ? 
O1 C1 1.319(9) . ? 
C1 C2 1.394(10) . ? 
C1 C7 1.427(9) . ? 
C2 C3 1.422(9) . ? 
C2 C28 1.503(14) . ? 
C3 C4 1.397(10) . ? 
C4 C6 1.370(10) . ? 
C4 C5 1.486(10) . ? 
C6 C7 1.420(9) . ? 
C7 C8 1.454(13) . ? 
C8 N1 1.183(13) . ? 
N1 C9 1.574(14) . ? 
C9 C10 1.36(3) . ? 
C10 C11 1.54(2) . ? 
C11 O2 1.440(7) . ? 
C11 C12 1.46(5) . ? 
C12 C13 1.09(5) . ? 
C13 N2 1.54(3) . ? 
C12' C13' 1.75(3) . ? 
C13' N2 1.37(2) . ? 
N2 C14 1.419(15) . ? 
C14 C15 1.390(15) . ? 
O3 C21 1.334(9) . ? 
C21 C15 1.391(9) . ? 
C21 C20 1.412(9) . ? 
C15 C16 1.406(9) . ? 
C16 C17 1.383(10) . ? 
C17 C19 1.370(10) . ? 
C17 C18 1.532(9) . ? 
C19 C20 1.404(9) . ? 
C20 C22 1.408(13) . ? 
C22 N3 1.326(13) . ? 
N3 C23 1.521(13) . ? 
C23 C24 1.537(13) . ? 
C24 C25 1.446(13) . ? 
C25 O4 1.441(7) . ? 
C25 C26 1.600(15) . ? 
C26 C27 1.479(15) . ? 
C27 N4 1.414(15) . ? 
N4 C28 1.240(13) . ? 
O41 C41 1.319(13) . ? 
O42 C41 1.189(13) . ? 
C41 C42 1.503(8) . ? 
O30 C31 1.405(12) . ? 
C31 C37 1.398(14) . ? 
C31 C32 1.535(13) . ? 
C32 C33 1.321(12) . ? 
C32 C38 1.439(15) . ? 
C33 C34 1.377(18) . ? 
C34 C35 1.466(16) . ? 
C34 C36 1.48(2) . ? 
C36 C37 1.402(17) . ? 
C37 C39 1.493(18) . ? 
O31 C38 1.374(13) . ? 
O32 C39 1.338(9) . ? 
O51 C51 1.292(9) . ? 
O52 C51 1.227(10) . ? 
C51 C52 1.541(11) . ? 

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 O2 164.0(3) . . ? 
O1 Cu1 N1 90.6(3) . . ? 
O2 Cu1 N1 98.5(3) . . ? 
O1 Cu1 O5 88.6(3) . . ? 
O2 Cu1 O5 83.7(3) . . ? 
N1 Cu1 O5 173.7(3) . . ? 
O1 Cu1 O8 91.9(3) . . ? 
O2 Cu1 O8 100.7(3) . . ? 
N1 Cu1 O8 92.5(3) . . ? 
O5 Cu1 O8 81.4(2) . . ? 
O1 Cu1 Cu2 130.4(2) . . ? 
O2 Cu1 Cu2 40.3(2) . . ? 
N1 Cu1 Cu2 138.6(3) . . ? 
O5 Cu1 Cu2 43.4(2) . . ? 
O8 Cu1 Cu2 92.0(2) . . ? 
O1 Cu1 Ni2 41.82(19) . . ? 
O2 Cu1 Ni2 128.1(2) . . ? 
N1 Cu1 Ni2 132.4(3) . . ? 
O5 Cu1 Ni2 46.9(2) . . ? 
O8 Cu1 Ni2 88.1(2) . . ? 
Cu2 Cu1 Ni2 88.94(5) . . ? 
O2 Cu2 N2 95.0(4) . . ? 
O2 Cu2 O3 165.5(3) . . ? 
N2 Cu2 O3 94.2(4) . . ? 
O2 Cu2 O5 84.4(3) . . ? 
N2 Cu2 O5 173.5(4) . . ? 
O3 Cu2 O5 87.8(3) . . ? 
O2 Cu2 O31 98.2(3) . . ? 
N2 Cu2 O31 92.5(4) . . ? 
O3 Cu2 O31 92.6(3) . . ? 
O5 Cu2 O31 81.2(2) . . ? 
O2 Cu2 Cu1 40.3(2) . . ? 
N2 Cu2 Cu1 135.0(3) . . ? 
O3 Cu2 Cu1 130.6(2) . . ? 
O5 Cu2 Cu1 44.1(2) . . ? 
O31 Cu2 Cu1 90.2(2) . . ? 
O2 Cu2 Ni1 128.5(2) . . ? 
N2 Cu2 Ni1 135.6(3) . . ? 
O3 Cu2 Ni1 41.4(2) . . ? 
O5 Cu2 Ni1 46.7(2) . . ? 
O31 Cu2 Ni1 90.3(2) . . ? 
Cu1 Cu2 Ni1 89.35(5) . . ? 
N3 Ni1 O3 90.5(3) . . ? 
N3 Ni1 O41 93.4(4) . . ? 
O3 Ni1 O41 90.0(3) . . ? 
N3 Ni1 O4 94.3(3) . . ? 
O3 Ni1 O4 171.1(3) . . ? 
O41 Ni1 O4 97.2(3) . . ? 
N3 Ni1 O5 171.7(3) . . ? 
O3 Ni1 O5 81.8(3) . . ? 
O41 Ni1 O5 89.6(2) . . ? 
O4 Ni1 O5 93.0(3) . . ? 
N3 Ni1 O30 96.5(4) . . ? 
O3 Ni1 O30 92.4(3) . . ? 
O41 Ni1 O30 169.8(3) . . ? 
O4 Ni1 O30 79.6(2) . . ? 
O5 Ni1 O30 80.9(2) . . ? 
N3 Ni1 Ni2 138.4(3) . . ? 
O3 Ni1 Ni2 130.5(2) . . ? 
O41 Ni1 Ni2 81.7(2) . . ? 
O4 Ni1 Ni2 46.3(2) . . ? 
O5 Ni1 Ni2 49.7(2) . . ? 
O30 Ni1 Ni2 89.2(2) . . ? 
N3 Ni1 Cu2 130.7(2) . . ? 
O3 Ni1 Cu2 40.22(19) . . ? 
O41 Ni1 Cu2 85.9(2) . . ? 
O4 Ni1 Cu2 134.83(19) . . ? 
O5 Ni1 Cu2 41.8(2) . . ? 
O30 Ni1 Cu2 89.5(2) . . ? 
Ni2 Ni1 Cu2 90.37(5) . . ? 
O1 Ni2 O4 173.5(3) . . ? 
O1 Ni2 N4 91.7(3) . . ? 
O4 Ni2 N4 92.3(3) . . ? 
O1 Ni2 O6 92.9(3) . . ? 
O4 Ni2 O6 81.5(2) . . ? 
N4 Ni2 O6 96.5(3) . . ? 
O1 Ni2 O42 87.3(3) . . ? 
O4 Ni2 O42 97.6(2) . . ? 
N4 Ni2 O42 92.2(3) . . ? 
O6 Ni2 O42 171.3(3) . . ? 
O1 Ni2 O5 81.7(3) . . ? 
O4 Ni2 O5 94.0(3) . . ? 
N4 Ni2 O5 172.5(3) . . ? 
O6 Ni2 O5 80.5(2) . . ? 
O42 Ni2 O5 91.0(2) . . ? 
O1 Ni2 Ni1 130.0(2) . . ? 
O4 Ni2 Ni1 47.2(2) . . ? 
N4 Ni2 Ni1 137.4(3) . . ? 
O6 Ni2 Ni1 90.4(2) . . ? 
O42 Ni2 Ni1 82.77(19) . . ? 
O5 Ni2 Ni1 49.8(2) . . ? 
O1 Ni2 Cu1 39.02(19) . . ? 
O4 Ni2 Cu1 136.8(2) . . ? 
N4 Ni2 Cu1 130.7(3) . . ? 
O6 Ni2 Cu1 88.2(2) . . ? 
O42 Ni2 Cu1 86.53(16) . . ? 
O5 Ni2 Cu1 42.7(2) . . ? 
Ni1 Ni2 Cu1 91.34(5) . . ? 
O6 Ni3 O51 96.0(3) . . ? 
O6 Ni3 O30 85.86(19) . . ? 
O51 Ni3 O30 88.9(3) . . ? 
O6 Ni3 O31 175.1(3) . . ? 
O51 Ni3 O31 88.7(3) . . ? 
O30 Ni3 O31 93.0(3) . . ? 
O6 Ni3 O8 88.6(4) . . ? 
O51 Ni3 O8 91.6(3) . . ? 
O30 Ni3 O8 174.5(4) . . ? 
O31 Ni3 O8 92.5(2) . . ? 
O6 Ni3 O5 83.2(3) . . ? 
O51 Ni3 O5 174.5(3) . . ? 
O30 Ni3 O5 85.6(3) . . ? 
O31 Ni3 O5 92.0(3) . . ? 
O8 Ni3 O5 93.8(3) . . ? 
O6 Ni3 Ni4 45.5(2) . . ? 
O51 Ni3 Ni4 81.43(15) . . ? 
O30 Ni3 Ni4 42.9(2) . . ? 
O31 Ni3 Ni4 134.6(2) . . ? 
O8 Ni3 Ni4 131.7(3) . . ? 
O5 Ni3 Ni4 94.24(10) . . ? 
O30 Ni4 O32 88.4(4) . . ? 
O30 Ni4 O52 88.9(4) . . ? 
O32 Ni4 O52 87.3(4) . . ? 
O30 Ni4 O6 85.81(18) . . ? 
O32 Ni4 O6 174.0(4) . . ? 
O52 Ni4 O6 94.0(4) . . ? 
O30 Ni4 O4 82.8(3) . . ? 
O32 Ni4 O4 98.7(3) . . ? 
O52 Ni4 O4 169.5(2) . . ? 
O6 Ni4 O4 79.2(3) . . ? 
O30 Ni4 O7 175.8(5) . . ? 
O32 Ni4 O7 87.6(4) . . ? 
O52 Ni4 O7 89.9(5) . . ? 
O6 Ni4 O7 98.3(5) . . ? 
O4 Ni4 O7 98.9(4) . . ? 
O30 Ni4 Ni3 44.7(2) . . ? 
O32 Ni4 Ni3 131.1(3) . . ? 
O52 Ni4 Ni3 80.19(16) . . ? 
O6 Ni4 Ni3 43.7(2) . . ? 
O4 Ni4 Ni3 89.41(10) . . ? 
O7 Ni4 Ni3 138.9(4) . . ? 
C1 O1 Cu1 130.5(6) . . ? 
C1 O1 Ni2 128.4(6) . . ? 
Cu1 O1 Ni2 99.2(3) . . ? 
O1 C1 C2 121.3(7) . . ? 
O1 C1 C7 119.6(7) . . ? 
C2 C1 C7 119.0(8) . . ? 
C1 C2 C3 121.0(8) . . ? 
C1 C2 C28 125.8(8) . . ? 
C3 C2 C28 112.6(8) . . ? 
C4 C3 C2 121.0(8) . . ? 
C6 C4 C3 116.9(8) . . ? 
C6 C4 C5 121.8(8) . . ? 
C3 C4 C5 121.1(8) . . ? 
C4 C6 C7 124.9(8) . . ? 
C6 C7 C1 117.1(8) . . ? 
C6 C7 C8 117.9(7) . . ? 
C1 C7 C8 124.9(8) . . ? 
N1 C8 C7 124.0(9) . . ? 
C8 N1 C9 115.5(9) . . ? 
C8 N1 Cu1 128.9(8) . . ? 
C9 N1 Cu1 115.7(6) . . ? 
C10 C9 N1 122.4(12) . . ? 
C9 C10 C11 127.0(18) . . ? 
O2 C11 C12 118(2) . . ? 
O2 C11 C10 106.8(12) . . ? 
C12 C11 C10 134(2) . . ? 
C13 C12 C11 134(4) . . ? 
C12 C13 N2 124(4) . . ? 
N2 C13' C12' 105.7(17) . . ? 
C11 O2 Cu1 131.9(8) . . ? 
C11 O2 Cu2 124.7(8) . . ? 
Cu1 O2 Cu2 99.42(19) . . ? 
C13' N2 C14 114.1(13) . . ? 
C13' N2 C13 26.5(12) . . ? 
C14 N2 C13 117.6(15) . . ? 
C13' N2 Cu2 126.3(11) . . ? 
C14 N2 Cu2 119.5(8) . . ? 
C13 N2 Cu2 117.4(11) . . ? 
C15 C14 N2 129.3(10) . . ? 
C21 O3 Cu2 130.9(5) . . ? 
C21 O3 Ni1 130.2(5) . . ? 
Cu2 O3 Ni1 98.4(3) . . ? 
O3 C21 C15 120.1(7) . . ? 
O3 C21 C20 120.6(7) . . ? 
C15 C21 C20 119.2(8) . . ? 
C14 C15 C21 124.7(8) . . ? 
C14 C15 C16 114.0(8) . . ? 
C21 C15 C16 121.0(8) . . ? 
C17 C16 C15 120.2(8) . . ? 
C19 C17 C16 117.9(8) . . ? 
C19 C17 C18 121.9(8) . . ? 
C16 C17 C18 119.9(8) . . ? 
C17 C19 C20 124.0(8) . . ? 
C19 C20 C22 117.7(8) . . ? 
C19 C20 C21 117.2(7) . . ? 
C22 C20 C21 125.0(7) . . ? 
N3 C22 C20 127.0(9) . . ? 
C22 N3 C23 113.6(9) . . ? 
C22 N3 Ni1 125.7(7) . . ? 
C23 N3 Ni1 120.6(6) . . ? 
N3 C23 C24 110.4(8) . . ? 
C25 C24 C23 114.6(9) . . ? 
O4 C25 C24 116.3(8) . . ? 
O4 C25 C26 107.3(8) . . ? 
C24 C25 C26 110.5(5) . . ? 
C25 O4 Ni2 126.9(7) . . ? 
C25 O4 Ni1 121.1(6) . . ? 
Ni2 O4 Ni1 86.53(14) . . ? 
C25 O4 Ni4 116.4(3) . . ? 
Ni2 O4 Ni4 100.1(2) . . ? 
Ni1 O4 Ni4 99.2(3) . . ? 
C27 C26 C25 113.8(9) . . ? 
N4 C27 C26 114.5(10) . . ? 
C28 N4 C27 119.0(10) . . ? 
C28 N4 Ni2 123.8(8) . . ? 
C27 N4 Ni2 117.2(7) . . ? 
N4 C28 C2 126.3(10) . . ? 
Cu2 O5 Cu1 92.44(15) . . ? 
Cu2 O5 Ni3 101.4(3) . . ? 
Cu1 O5 Ni3 100.7(3) . . ? 
Cu2 O5 Ni2 162.0(3) . . ? 
Cu1 O5 Ni2 90.4(4) . . ? 
Ni3 O5 Ni2 95.6(3) . . ? 
Cu2 O5 Ni1 91.5(4) . . ? 
Cu1 O5 Ni1 161.3(2) . . ? 
Ni3 O5 Ni1 96.5(2) . . ? 
Ni2 O5 Ni1 80.49(13) . . ? 
C41 O41 Ni1 125.3(5) . . ? 
C41 O42 Ni2 124.5(6) . . ? 
O42 C41 O41 125.5(5) . . ? 
O42 C41 C42 114.9(9) . . ? 
O41 C41 C42 119.5(9) . . ? 
C31 O30 Ni4 128.4(6) . . ? 
C31 O30 Ni3 121.8(6) . . ? 
Ni4 O30 Ni3 92.4(3) . . ? 
C31 O30 Ni1 112.6(6) . . ? 
Ni4 O30 Ni1 98.5(4) . . ? 
Ni3 O30 Ni1 96.9(3) . . ? 
C37 C31 O30 120.6(10) . . ? 
C37 C31 C32 113.5(9) . . ? 
O30 C31 C32 125.9(8) . . ? 
C33 C32 C38 119.9(9) . . ? 
C33 C32 C31 120.2(9) . . ? 
C38 C32 C31 119.3(8) . . ? 
C32 C33 C34 128.0(12) . . ? 
C33 C34 C35 124.1(15) . . ? 
C33 C34 C36 111.9(9) . . ? 
C35 C34 C36 123.6(14) . . ? 
C37 C36 C34 123.7(11) . . ? 
C31 C37 C36 121.7(13) . . ? 
C31 C37 C39 122.5(11) . . ? 
C36 C37 C39 115.8(10) . . ? 
C38 O31 Ni3 122.0(7) . . ? 
C38 O31 Cu2 103.3(6) . . ? 
Ni3 O31 Cu2 85.4(3) . . ? 
O31 C38 C32 131.3(9) . . ? 
C39 O32 Ni4 126.9(8) . . ? 
O32 C39 C37 126.4(10) . . ? 
C51 O51 Ni3 123.1(5) . . ? 
C51 O52 Ni4 126.8(5) . . ? 
O52 C51 O51 128.3(7) . . ? 
O52 C51 C52 116.9(7) . . ? 
O51 C51 C52 114.9(8) . . ? 
Ni3 O6 Ni2 100.6(3) . . ? 
Ni3 O6 Ni4 90.8(3) . . ? 
Ni2 O6 Ni4 99.2(3) . . ? 
Ni3 O8 Cu1 84.1(3) . . ? 

_diffrn_measured_fraction_theta_max    0.976 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.976 
_refine_diff_density_max    1.231 
_refine_diff_density_min   -1.038 
_refine_diff_density_rms    0.151