# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Debashis Ray'
_publ_contact_author_email       DRAY@CHEM.IITKGP.ERNET.IN

_publ_section_title              
;
Dissymmetry of an Exogenous Bridging Ligand Facilitates
the Assembly of a Ferromagnetic and Chiral [CuIINiII] Complex
;
loop_
_publ_author_name
'Debashis Ray'
'Guillem Aromi'
'Leoni A Barrios'
'Alok Ranjan Paital'
'Joan Ribas'

# Attachment 'dr0014.cif'

data_dr0014
_database_code_depnum_ccdc_archive 'CCDC 292428'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 Cu N4 Ni O6'
_chemical_formula_weight         716.90

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   11.245(3)
_cell_length_b                   16.719(2)
_cell_length_c                   16.859(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3169.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_absorpt_coefficient_mu    1.317
_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      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  CAD4
_diffrn_measurement_method       /W-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         25
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3131
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         24.97
_reflns_number_total             3131
_reflns_number_gt                2452
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       cad4
_computing_cell_refinement       cad4
_computing_data_reduction        cad4
_computing_structure_solution    ?
_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.
;

_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^)+(0.0513P)^2^+1.4400P] 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   -0.01(3)
_refine_ls_number_reflns         3131
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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
O3 O 1.0256(4) 1.0578(3) 0.7231(3) 0.0423(11) Uani 1 1 d . . .
O2 O 0.9611(5) 1.0576(3) 0.8963(3) 0.0518(12) Uani 1 1 d . . .
O4 O 1.1421(4) 0.9573(3) 0.8166(3) 0.0530(12) Uani 1 1 d . . .
O5 O 0.9401(6) 0.8885(3) 0.8944(3) 0.0638(16) Uani 1 1 d . . .
C28 C 1.1987(8) 0.9235(5) 0.8751(5) 0.059(2) Uani 1 1 d . . .
C29 C 1.3242(9) 0.9292(6) 0.8766(7) 0.086(3) Uani 1 1 d . . .
H29 H 1.3640 0.9574 0.8371 0.103 Uiso 1 1 calc R . .
C33 C 1.1441(10) 0.8806(5) 0.9367(5) 0.073(3) Uani 1 1 d . . .
C34 C 1.0171(10) 0.8668(5) 0.9386(5) 0.073(3) Uani 1 1 d . . .
H34 H 0.9909 0.8361 0.9811 0.087 Uiso 1 1 calc R . .
C31 C 1.3322(14) 0.8526(7) 0.9982(8) 0.116(6) Uani 1 1 d . . .
H31 H 1.3771 0.8303 1.0389 0.139 Uiso 1 1 calc R . .
C32 C 1.2104(12) 0.8461(6) 0.9984(6) 0.098(4) Uani 1 1 d . . .
H32 H 1.1721 0.8190 1.0392 0.118 Uiso 1 1 calc R . .
C30 C 1.3869(13) 0.8929(7) 0.9364(9) 0.123(5) Uani 1 1 d . . .
H30 H 1.4695 0.8954 0.9354 0.148 Uiso 1 1 calc R . .
O6 O 1.1620(8) 1.1585(4) 0.8827(5) 0.086(2) Uani 1 1 d . . .
H2W1 H 1.180(9) 1.143(6) 0.839(6) 0.10(4) Uiso 1 1 d . . .
H1W1 H 1.100(8) 1.131(5) 0.891(5) 0.07(3) Uiso 1 1 d . . .
Ni1 Ni 0.96562(8) 0.97746(5) 0.80796(5) 0.0437(2) Uani 1 1 d . . .
Cu1 Cu 1.18656(7) 1.01344(5) 0.69689(5) 0.0477(2) Uani 1 1 d . . .
N4 N 0.7889(5) 0.9915(3) 0.7904(3) 0.0491(14) Uani 1 1 d . . .
N3 N 0.9469(6) 0.8880(3) 0.7145(3) 0.0478(15) Uani 1 1 d . . .
C27 C 0.9586(6) 1.0646(4) 0.6580(4) 0.0402(16) Uani 1 1 d . . .
N2 N 1.1131(6) 0.9144(3) 0.6401(3) 0.0470(15) Uani 1 1 d . . .
N1 N 1.3242(6) 0.9883(4) 0.6300(3) 0.0548(15) Uani 1 1 d . . .
C12 C 0.9806(7) 0.9167(4) 0.6342(4) 0.0431(17) Uani 1 1 d . . .
H12 H 0.9547 0.8772 0.5949 0.052 Uiso 1 1 calc R . .
C22 C 0.9335(6) 0.9972(4) 0.6110(4) 0.0443(17) Uani 1 1 d . . .
C9 C 1.1707(7) 0.9179(4) 0.5604(4) 0.055(2) Uani 1 1 d . . .
H9A H 1.1433 0.9646 0.5316 0.066 Uiso 1 1 calc R . .
H9B H 1.1505 0.8706 0.5299 0.066 Uiso 1 1 calc R . .
C7 C 1.4200(7) 1.0270(5) 0.6263(4) 0.059(2) Uani 1 1 d . . .
H7 H 1.4766 1.0083 0.5906 0.071 Uiso 1 1 calc R . .
C14 C 0.7382(7) 0.9380(5) 0.7292(5) 0.066(2) Uani 1 1 d . . .
H14A H 0.7322 0.9662 0.6791 0.079 Uiso 1 1 calc R . .
H14B H 0.6591 0.9211 0.7448 0.079 Uiso 1 1 calc R . .
O1 O 1.2642(5) 1.1050(3) 0.7410(3) 0.0624(15) Uani 1 1 d . . .
C26 C 0.9087(6) 1.1369(4) 0.6347(5) 0.0480(19) Uani 1 1 d . . .
H26 H 0.9226 1.1822 0.6654 0.058 Uiso 1 1 calc R . .
C16 C 0.7577(7) 1.1015(4) 0.8821(4) 0.0486(18) Uani 1 1 d . . .
C6 C 1.4520(7) 1.0976(4) 0.6717(4) 0.0533(19) Uani 1 1 d . . .
C15 C 0.7233(6) 1.0452(5) 0.8217(4) 0.0535(19) Uani 1 1 d . . .
H15 H 0.6453 1.0484 0.8035 0.064 Uiso 1 1 calc R . .
C18 C 0.6882(9) 1.2056(4) 0.9707(5) 0.063(2) Uani 1 1 d . . .
H18 H 0.6282 1.2397 0.9880 0.076 Uiso 1 1 calc R . .
C17 C 0.6683(7) 1.1542(5) 0.9090(5) 0.059(2) Uani 1 1 d . . .
H17 H 0.5943 1.1539 0.8844 0.071 Uiso 1 1 calc R . .
C21 C 0.8722(7) 1.1027(4) 0.9169(4) 0.0446(17) Uani 1 1 d . . .
C20 C 0.8879(8) 1.1571(4) 0.9818(4) 0.055(2) Uani 1 1 d . . .
H20 H 0.9612 1.1589 1.0074 0.066 Uiso 1 1 calc R . .
C1 C 1.3688(7) 1.1324(4) 0.7255(4) 0.0492(18) Uani 1 1 d . . .
C25 C 0.8403(7) 1.1438(4) 0.5688(5) 0.059(2) Uani 1 1 d . . .
H25 H 0.8108 1.1937 0.5543 0.070 Uiso 1 1 calc R . .
C8 C 1.3022(8) 0.9223(5) 0.5727(5) 0.068(2) Uani 1 1 d . . .
H8A H 1.3318 0.8721 0.5938 0.082 Uiso 1 1 calc R . .
H8B H 1.3423 0.9330 0.5229 0.082 Uiso 1 1 calc R . .
C19 C 0.7989(8) 1.2064(4) 1.0073(5) 0.061(2) Uani 1 1 d . . .
H19 H 0.8125 1.2408 1.0496 0.073 Uiso 1 1 calc R . .
C24 C 0.8140(7) 1.0779(5) 0.5229(5) 0.057(2) Uani 1 1 d . . .
H24 H 0.7653 1.0825 0.4785 0.068 Uiso 1 1 calc R . .
C2 C 1.4067(7) 1.2049(5) 0.7611(5) 0.061(2) Uani 1 1 d . . .
H2 H 1.3565 1.2301 0.7971 0.073 Uiso 1 1 calc R . .
C4 C 1.5930(8) 1.2034(6) 0.6930(6) 0.079(3) Uani 1 1 d . . .
H4 H 1.6669 1.2263 0.6831 0.095 Uiso 1 1 calc R . .
C23 C 0.8617(7) 1.0048(4) 0.5444(4) 0.0538(19) Uani 1 1 d . . .
H23 H 0.8454 0.9599 0.5137 0.065 Uiso 1 1 calc R . .
C3 C 1.5127(8) 1.2389(5) 0.7447(7) 0.074(3) Uani 1 1 d . . .
H3 H 1.5325 1.2873 0.7686 0.089 Uiso 1 1 calc R . .
C10 C 1.1366(7) 0.8377(4) 0.6829(5) 0.059(2) Uani 1 1 d . . .
H10A H 1.2010 0.8444 0.7206 0.071 Uiso 1 1 calc R . .
H10B H 1.1580 0.7959 0.6458 0.071 Uiso 1 1 calc R . .
C5 C 1.5597(8) 1.1344(5) 0.6574(5) 0.071(2) Uani 1 1 d . . .
H5 H 1.6119 1.1106 0.6217 0.085 Uiso 1 1 calc R . .
C13 C 0.8196(8) 0.8651(5) 0.7203(5) 0.070(2) Uani 1 1 d . . .
H13A H 0.8088 0.8301 0.7656 0.084 Uiso 1 1 calc R . .
H13B H 0.7971 0.8357 0.6730 0.084 Uiso 1 1 calc R . .
C11 C 1.0232(9) 0.8170(4) 0.7251(5) 0.071(3) Uani 1 1 d . . .
H11A H 0.9866 0.7700 0.7019 0.086 Uiso 1 1 calc R . .
H11B H 1.0378 0.8069 0.7810 0.086 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
O3 0.043(3) 0.037(2) 0.046(3) -0.014(2) -0.001(2) 0.002(2)
O2 0.044(3) 0.058(3) 0.053(3) -0.021(2) -0.003(3) 0.001(3)
O4 0.056(3) 0.055(3) 0.047(3) -0.012(2) -0.009(3) 0.014(2)
O5 0.078(4) 0.060(3) 0.053(3) 0.002(3) 0.001(3) 0.002(3)
C28 0.066(6) 0.048(4) 0.062(5) -0.029(4) -0.021(5) 0.016(4)
C29 0.067(6) 0.075(6) 0.116(8) -0.032(6) -0.036(6) 0.019(5)
C33 0.113(9) 0.056(5) 0.051(5) -0.020(4) -0.026(6) 0.025(6)
C34 0.118(9) 0.060(5) 0.041(5) -0.002(4) -0.001(6) 0.002(6)
C31 0.156(15) 0.080(8) 0.110(10) -0.033(7) -0.089(11) 0.046(9)
C32 0.149(11) 0.065(6) 0.080(7) -0.027(5) -0.056(8) 0.045(7)
C30 0.121(11) 0.094(9) 0.154(13) -0.054(9) -0.073(11) 0.043(9)
O6 0.093(6) 0.089(5) 0.076(5) -0.039(4) 0.024(4) -0.042(4)
Ni1 0.0459(5) 0.0418(5) 0.0436(5) -0.0091(4) -0.0022(5) -0.0009(4)
Cu1 0.0458(5) 0.0438(4) 0.0535(5) -0.0170(4) 0.0036(5) 0.0048(4)
N4 0.043(3) 0.052(3) 0.052(3) -0.006(3) -0.001(3) -0.013(3)
N3 0.064(4) 0.033(3) 0.047(3) -0.009(2) -0.004(3) -0.001(3)
C27 0.034(4) 0.032(3) 0.054(4) -0.005(3) 0.004(4) 0.000(3)
N2 0.064(4) 0.031(3) 0.047(3) -0.009(3) -0.004(3) 0.011(3)
N1 0.063(4) 0.050(3) 0.051(3) -0.014(3) 0.008(3) 0.007(4)
C12 0.056(5) 0.032(3) 0.042(4) -0.010(3) -0.008(4) 0.000(3)
C22 0.047(4) 0.038(4) 0.048(4) -0.005(3) -0.005(3) 0.001(3)
C9 0.064(5) 0.046(4) 0.056(4) -0.020(3) 0.001(4) 0.008(4)
C7 0.061(5) 0.059(5) 0.058(5) 0.000(4) 0.016(4) 0.017(4)
C14 0.060(5) 0.070(5) 0.067(5) -0.014(4) -0.010(4) -0.024(5)
O1 0.043(3) 0.062(3) 0.082(4) -0.034(3) 0.020(3) -0.007(3)
C26 0.046(4) 0.030(3) 0.068(5) -0.005(3) 0.008(4) 0.000(3)
C16 0.062(5) 0.044(4) 0.039(4) 0.009(3) 0.002(4) 0.002(4)
C6 0.054(5) 0.051(4) 0.055(5) 0.005(3) 0.001(4) 0.004(4)
C15 0.040(4) 0.071(5) 0.050(4) 0.017(4) -0.001(3) 0.001(4)
C18 0.078(6) 0.038(4) 0.074(6) 0.021(4) 0.028(5) 0.018(5)
C17 0.052(5) 0.057(5) 0.069(5) 0.019(4) 0.012(4) 0.017(4)
C21 0.051(4) 0.040(4) 0.042(4) -0.001(3) 0.006(4) 0.002(4)
C20 0.065(5) 0.050(4) 0.050(4) -0.002(3) 0.017(4) -0.002(4)
C1 0.046(4) 0.045(4) 0.057(4) -0.005(3) -0.004(4) 0.008(4)
C25 0.053(5) 0.039(4) 0.084(6) 0.015(4) 0.003(5) 0.011(4)
C8 0.091(7) 0.054(5) 0.059(5) -0.015(4) 0.017(5) 0.016(5)
C19 0.098(7) 0.036(4) 0.049(4) 0.002(3) 0.028(5) 0.001(4)
C24 0.046(4) 0.068(5) 0.056(4) 0.007(4) -0.013(4) 0.007(4)
C2 0.047(5) 0.059(5) 0.076(6) -0.012(4) -0.001(4) 0.001(4)
C4 0.056(5) 0.084(6) 0.097(7) 0.011(7) 0.006(6) -0.013(5)
C23 0.072(5) 0.045(4) 0.045(4) -0.003(3) -0.006(4) -0.001(4)
C3 0.068(6) 0.061(5) 0.094(7) -0.001(5) -0.014(5) -0.008(5)
C10 0.072(5) 0.037(4) 0.067(5) -0.008(4) -0.010(5) 0.017(4)
C5 0.064(6) 0.077(6) 0.072(6) 0.009(5) 0.011(5) -0.002(5)
C13 0.091(6) 0.058(5) 0.061(5) -0.011(4) 0.000(5) -0.033(5)
C11 0.121(8) 0.027(4) 0.066(5) 0.000(3) -0.009(6) 0.007(5)

_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
O3 C27 1.336(8) . ?
O3 Cu1 2.005(5) . ?
O3 Ni1 2.075(5) . ?
O2 C21 1.299(8) . ?
O2 Ni1 2.005(5) . ?
O4 C28 1.302(9) . ?
O4 Ni1 2.019(5) . ?
O4 Cu1 2.282(5) . ?
O5 C34 1.198(11) . ?
O5 Ni1 2.102(6) . ?
C28 C33 1.403(13) . ?
C28 C29 1.415(12) . ?
C29 C30 1.373(15) . ?
C33 C32 1.404(12) . ?
C33 C34 1.447(14) . ?
C31 C32 1.373(18) . ?
C31 C30 1.385(19) . ?
Ni1 N4 2.022(6) . ?
Ni1 N3 2.182(5) . ?
Cu1 O1 1.913(5) . ?
Cu1 N1 1.961(6) . ?
Cu1 N2 2.083(6) . ?
N4 C15 1.277(9) . ?
N4 C14 1.479(9) . ?
N3 C11 1.477(9) . ?
N3 C12 1.484(9) . ?
N3 C13 1.485(10) . ?
C27 C26 1.389(9) . ?
C27 C22 1.406(9) . ?
N2 C9 1.492(9) . ?
N2 C12 1.494(9) . ?
N2 C10 1.495(8) . ?
N1 C7 1.258(9) . ?
N1 C8 1.487(9) . ?
C12 C22 1.499(9) . ?
C22 C23 1.389(9) . ?
C9 C8 1.496(11) . ?
C7 C6 1.452(10) . ?
C14 C13 1.532(11) . ?
O1 C1 1.288(9) . ?
C26 C25 1.357(10) . ?
C16 C17 1.411(10) . ?
C16 C21 1.415(10) . ?
C16 C15 1.440(10) . ?
C6 C5 1.379(11) . ?
C6 C1 1.428(10) . ?
C18 C17 1.367(11) . ?
C18 C19 1.390(12) . ?
C21 C20 1.434(10) . ?
C20 C19 1.366(11) . ?
C1 C2 1.419(10) . ?
C25 C24 1.378(11) . ?
C24 C23 1.384(10) . ?
C2 C3 1.349(11) . ?
C4 C5 1.354(12) . ?
C4 C3 1.388(13) . ?
C10 C11 1.501(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 O3 Cu1 111.1(4) . . ?
C27 O3 Ni1 116.0(4) . . ?
Cu1 O3 Ni1 101.9(2) . . ?
C21 O2 Ni1 127.3(4) . . ?
C28 O4 Ni1 127.4(5) . . ?
C28 O4 Cu1 137.9(5) . . ?
Ni1 O4 Cu1 94.72(19) . . ?
C34 O5 Ni1 123.1(7) . . ?
O4 C28 C33 124.7(9) . . ?
O4 C28 C29 118.1(10) . . ?
C33 C28 C29 117.3(9) . . ?
C30 C29 C28 119.7(13) . . ?
C28 C33 C32 121.8(11) . . ?
C28 C33 C34 121.9(8) . . ?
C32 C33 C34 116.3(11) . . ?
O5 C34 C33 130.6(9) . . ?
C32 C31 C30 118.9(12) . . ?
C31 C32 C33 119.7(13) . . ?
C29 C30 C31 122.7(14) . . ?
O2 Ni1 O4 94.8(2) . . ?
O2 Ni1 N4 90.4(2) . . ?
O4 Ni1 N4 174.8(2) . . ?
O2 Ni1 O3 95.04(19) . . ?
O4 Ni1 O3 80.70(19) . . ?
N4 Ni1 O3 98.3(2) . . ?
O2 Ni1 O5 87.4(2) . . ?
O4 Ni1 O5 88.0(2) . . ?
N4 Ni1 O5 92.8(2) . . ?
O3 Ni1 O5 168.6(2) . . ?
O2 Ni1 N3 172.8(2) . . ?
O4 Ni1 N3 91.9(2) . . ?
N4 Ni1 N3 83.0(2) . . ?
O3 Ni1 N3 88.69(19) . . ?
O5 Ni1 N3 90.15(19) . . ?
O1 Cu1 N1 92.0(2) . . ?
O1 Cu1 O3 91.7(2) . . ?
N1 Cu1 O3 156.7(2) . . ?
O1 Cu1 N2 174.7(2) . . ?
N1 Cu1 N2 83.0(3) . . ?
O3 Cu1 N2 92.1(2) . . ?
O1 Cu1 O4 94.9(2) . . ?
N1 Cu1 O4 126.4(2) . . ?
O3 Cu1 O4 76.08(18) . . ?
N2 Cu1 O4 89.6(2) . . ?
C15 N4 C14 119.3(6) . . ?
C15 N4 Ni1 126.1(5) . . ?
C14 N4 Ni1 114.3(5) . . ?
C11 N3 C12 102.8(6) . . ?
C11 N3 C13 110.2(6) . . ?
C12 N3 C13 112.9(6) . . ?
C11 N3 Ni1 114.0(5) . . ?
C12 N3 Ni1 114.4(4) . . ?
C13 N3 Ni1 102.8(5) . . ?
O3 C27 C26 122.3(6) . . ?
O3 C27 C22 120.5(6) . . ?
C26 C27 C22 117.2(6) . . ?
C9 N2 C12 111.9(6) . . ?
C9 N2 C10 113.1(6) . . ?
C12 N2 C10 103.3(6) . . ?
C9 N2 Cu1 102.2(4) . . ?
C12 N2 Cu1 113.9(4) . . ?
C10 N2 Cu1 112.9(4) . . ?
C7 N1 C8 119.5(7) . . ?
C7 N1 Cu1 126.4(5) . . ?
C8 N1 Cu1 113.7(5) . . ?
N3 C12 N2 100.8(6) . . ?
N3 C12 C22 115.9(6) . . ?
N2 C12 C22 113.1(6) . . ?
C23 C22 C27 120.0(6) . . ?
C23 C22 C12 119.8(6) . . ?
C27 C22 C12 120.1(6) . . ?
N2 C9 C8 107.8(7) . . ?
N1 C7 C6 127.2(7) . . ?
N4 C14 C13 108.6(7) . . ?
C1 O1 Cu1 128.5(5) . . ?
C25 C26 C27 122.3(7) . . ?
C17 C16 C21 120.4(7) . . ?
C17 C16 C15 116.4(8) . . ?
C21 C16 C15 123.1(7) . . ?
C5 C6 C1 120.4(7) . . ?
C5 C6 C7 119.2(8) . . ?
C1 C6 C7 120.2(7) . . ?
N4 C15 C16 126.7(7) . . ?
C17 C18 C19 119.4(8) . . ?
C18 C17 C16 121.3(8) . . ?
O2 C21 C16 125.6(6) . . ?
O2 C21 C20 118.4(7) . . ?
C16 C21 C20 116.0(7) . . ?
C19 C20 C21 122.1(8) . . ?
O1 C1 C2 119.5(7) . . ?
O1 C1 C6 125.6(7) . . ?
C2 C1 C6 114.8(7) . . ?
C26 C25 C24 120.9(7) . . ?
N1 C8 C9 106.9(6) . . ?
C20 C19 C18 120.7(8) . . ?
C25 C24 C23 118.5(7) . . ?
C3 C2 C1 122.7(8) . . ?
C5 C4 C3 117.6(8) . . ?
C24 C23 C22 121.1(7) . . ?
C2 C3 C4 121.5(9) . . ?
N2 C10 C11 106.1(6) . . ?
C4 C5 C6 123.0(9) . . ?
N3 C13 C14 112.2(6) . . ?
N3 C11 C10 104.5(6) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.072