# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Sellamuthu Anbu'
_publ_contact_author_email       TAMILANBU2002@YAHOO.CO.IN

_publ_section_title              
;
Structural, electrochemical, phosphate-hydrolysis,
DNA binding and cleavage studies of new macrocyclic binuclear
nickel(II) complexes
;
loop_
_publ_author_name
'Sellamuthu Anbu'
'Muthusamy Kandaswamy'
'Babu Varghese'

# Attachment 'Ni2L_1_.cif'

data_anbu
_database_code_depnum_ccdc_archive 'CCDC 710629'
#TrackingRef 'Ni2L_1_.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 Cl2 N4 Ni2 O18'
_chemical_formula_weight         826.82

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.978(2)
_cell_length_b                   12.042(2)
_cell_length_c                   14.186(2)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.981(10)
_cell_angle_gamma                90.000(5)
_cell_volume                     1533.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5053
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      32.28

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   'SADABS (Bruker 1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23715
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         34.96
_reflns_number_total             6545
_reflns_number_gt                4890
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0617P)^2^+0.7991P] 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     SHELXL
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6545
_refine_ls_number_parameters     254
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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
C1 C 0.11684(19) 0.16042(13) 0.09775(12) 0.0238(3) Uani 1 1 d . . .
C2 C 0.26899(19) 0.15896(14) 0.12530(13) 0.0260(3) Uani 1 1 d . . .
C3 C 0.3387(2) 0.25720(15) 0.15535(13) 0.0290(3) Uani 1 1 d . . .
H3 H 0.4384 0.2542 0.1740 0.035 Uiso 1 1 calc R . .
C4 C 0.2663(2) 0.35816(15) 0.15852(13) 0.0301(4) Uani 1 1 d . . .
C5 C 0.1156(2) 0.35761(15) 0.13874(14) 0.0318(4) Uani 1 1 d . . .
H5 H 0.0624 0.4234 0.1449 0.038 Uiso 1 1 calc R . .
C6 C 0.0392(2) 0.26166(14) 0.10961(13) 0.0275(3) Uani 1 1 d . . .
C7 C -0.1207(2) 0.27371(15) 0.09675(14) 0.0303(4) Uani 1 1 d . . .
C8 C -0.4137(2) 0.28527(17) -0.02318(15) 0.0359(4) Uani 1 1 d . . .
H8A H -0.3656 0.3571 -0.0285 0.043 Uiso 1 1 calc R . .
H8B H -0.5194 0.2984 -0.0152 0.043 Uiso 1 1 calc R . .
C9 C -0.3928(2) 0.22247(16) -0.11373(15) 0.0337(4) Uani 1 1 d . . .
H9A H -0.4455 0.2604 -0.1645 0.040 Uiso 1 1 calc R . .
H9B H -0.2878 0.2212 -0.1287 0.040 Uiso 1 1 calc R . .
C10 C 0.3485(3) 0.46410(18) 0.18061(18) 0.0423(5) Uani 1 1 d . . .
H10A H 0.3960 0.4582 0.2415 0.063 Uiso 1 1 calc R . .
H10B H 0.2795 0.5250 0.1806 0.063 Uiso 1 1 calc R . .
H10C H 0.4225 0.4768 0.1337 0.063 Uiso 1 1 calc R . .
C11 C 0.3620(2) 0.06069(15) 0.12664(14) 0.0297(3) Uani 1 1 d . . .
N1 N -0.32731(17) 0.03452(13) -0.09345(12) 0.0284(3) Uani 1 1 d . . .
N2 N -0.20287(16) 0.20634(13) 0.05048(11) 0.0274(3) Uani 1 1 d . . .
O1 O -0.44689(16) 0.11029(12) -0.10694(12) 0.0380(3) Uani 1 1 d . . .
O2 O -0.35651(15) 0.23096(12) 0.05893(10) 0.0326(3) Uani 1 1 d . . .
O3 O 0.04939(14) 0.07090(9) 0.06527(9) 0.0252(2) Uani 1 1 d . . .
O4 O -0.02963(16) 0.15405(12) -0.11831(11) 0.0345(3) Uani 1 1 d D . .
O5 O -0.23660(16) -0.02882(13) 0.10044(11) 0.0344(3) Uani 1 1 d D . .
O6 O 0.0466(3) 0.3800(2) -0.1364(3) 0.1146(13) Uani 1 1 d . A .
O7 O 0.2700(5) 0.4585(3) -0.0864(3) 0.1315(14) Uani 1 1 d . A .
O8 O 0.2176(9) 0.4371(7) -0.2330(3) 0.276(5) Uani 1 1 d . A .
Cl Cl 0.20207(7) 0.38770(5) -0.15114(4) 0.04604(14) Uani 1 1 d . . .
Ni1 Ni -0.14213(2) 0.067152(17) -0.013210(16) 0.02367(7) Uani 1 1 d . . .
O9 O 0.2560(8) 0.2825(6) -0.1128(10) 0.059(3) Uani 0.44(2) 1 d P A 1
O9' O 0.2623(7) 0.2889(8) -0.1734(17) 0.108(5) Uani 0.56(2) 1 d P A 2
H4A H -0.014(3) 0.2237(8) -0.119(2) 0.063(9) Uiso 1 1 d D . .
H4B H 0.052(2) 0.1195(19) -0.126(2) 0.065(10) Uiso 1 1 d D . .
H5A H -0.237(3) 0.003(2) 0.1531(12) 0.061(10) Uiso 1 1 d D . .
H5B H -0.317(2) -0.064(3) 0.089(2) 0.083(13) Uiso 1 1 d D . .
H7 H -0.163(3) 0.335(2) 0.1216(17) 0.031(6) Uiso 1 1 d . . .
H11 H 0.458(3) 0.0711(19) 0.1586(19) 0.036(7) Uiso 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
C1 0.0215(7) 0.0256(7) 0.0243(7) -0.0011(5) 0.0010(6) -0.0006(5)
C2 0.0214(7) 0.0288(7) 0.0277(8) -0.0019(6) 0.0009(6) -0.0001(6)
C3 0.0235(8) 0.0336(8) 0.0298(9) -0.0036(6) 0.0011(6) -0.0050(6)
C4 0.0333(9) 0.0286(7) 0.0286(9) -0.0018(6) 0.0016(7) -0.0064(7)
C5 0.0339(9) 0.0255(7) 0.0360(9) -0.0029(6) 0.0014(7) 0.0006(6)
C6 0.0252(8) 0.0257(7) 0.0315(8) -0.0027(6) 0.0001(6) 0.0011(6)
C7 0.0278(9) 0.0274(7) 0.0359(9) -0.0038(6) 0.0017(7) 0.0073(6)
C8 0.0311(9) 0.0333(9) 0.0431(11) 0.0030(7) -0.0012(8) 0.0118(7)
C9 0.0301(9) 0.0339(9) 0.0370(10) 0.0051(7) -0.0022(7) 0.0073(7)
C10 0.0461(13) 0.0321(9) 0.0487(12) -0.0028(8) 0.0010(10) -0.0137(9)
C11 0.0198(8) 0.0341(8) 0.0350(9) -0.0029(7) -0.0036(7) 0.0014(6)
N1 0.0186(6) 0.0305(7) 0.0360(8) -0.0006(6) -0.0025(6) 0.0053(5)
N2 0.0196(6) 0.0296(7) 0.0331(8) 0.0001(5) 0.0027(5) 0.0054(5)
O1 0.0206(6) 0.0323(7) 0.0606(10) -0.0023(6) -0.0084(6) 0.0075(5)
O2 0.0190(6) 0.0424(7) 0.0364(7) 0.0018(5) 0.0031(5) 0.0089(5)
O3 0.0189(5) 0.0238(5) 0.0328(6) -0.0039(4) -0.0019(5) 0.0010(4)
O4 0.0286(7) 0.0341(7) 0.0409(8) 0.0068(6) 0.0040(6) 0.0021(5)
O5 0.0280(7) 0.0358(7) 0.0395(8) 0.0015(6) 0.0062(6) -0.0018(5)
O6 0.0463(13) 0.0501(12) 0.247(4) 0.0010(19) -0.0013(19) 0.0071(10)
O7 0.122(3) 0.123(3) 0.148(3) -0.057(3) -0.026(3) -0.027(2)
O8 0.308(9) 0.435(11) 0.085(3) 0.132(5) 0.002(4) -0.136(7)
Cl 0.0442(3) 0.0436(3) 0.0502(3) 0.0081(2) -0.0048(2) -0.0018(2)
Ni1 0.01746(11) 0.02344(11) 0.03007(13) -0.00154(7) -0.00078(8) 0.00249(7)
O9 0.042(3) 0.048(3) 0.088(6) 0.016(3) -0.013(3) 0.0075(19)
O9' 0.062(3) 0.081(4) 0.183(15) -0.034(6) 0.016(5) 0.021(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
C1 O3 1.316(2) . ?
C1 C2 1.414(2) . ?
C1 C6 1.416(2) . ?
C2 C3 1.401(2) . ?
C2 C11 1.448(2) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(3) . ?
C4 C10 1.504(3) . ?
C5 C6 1.402(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.451(3) . ?
C7 N2 1.271(2) . ?
C7 H7 0.90(2) . ?
C8 O2 1.424(2) . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O1 1.439(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N1 1.276(2) 3 ?
C11 H11 0.98(3) . ?
N1 C11 1.276(2) 3 ?
N1 O1 1.419(2) . ?
N1 Ni1 2.0370(16) . ?
N2 O2 1.4180(19) . ?
N2 Ni1 1.9849(15) . ?
O3 Ni1 2.0058(12) 3 ?
O3 Ni1 2.0328(13) . ?
O4 Ni1 2.0951(15) . ?
O4 H4A 0.850(9) . ?
O4 H4B 0.853(10) . ?
O5 Ni1 2.1682(15) . ?
O5 H5A 0.840(10) . ?
O5 H5B 0.846(10) . ?
O6 Cl 1.418(3) . ?
O7 Cl 1.387(3) . ?
O8 Cl 1.314(4) . ?
Cl O9' 1.346(6) . ?
Cl O9 1.458(5) . ?
Ni1 O3 2.0058(12) 3 ?

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
O3 C1 C2 121.53(15) . . ?
O3 C1 C6 121.50(15) . . ?
C2 C1 C6 116.93(15) . . ?
C3 C2 C1 119.83(16) . . ?
C3 C2 C11 115.57(16) . . ?
C1 C2 C11 124.59(16) . . ?
C4 C3 C2 123.09(17) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C4 C3 116.79(16) . . ?
C5 C4 C10 121.56(19) . . ?
C3 C4 C10 121.64(19) . . ?
C4 C5 C6 122.54(17) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.35(17) . . ?
C5 C6 C7 115.62(16) . . ?
C1 C6 C7 123.99(16) . . ?
N2 C7 C6 124.41(16) . . ?
N2 C7 H7 118.6(15) . . ?
C6 C7 H7 116.9(15) . . ?
O2 C8 C9 114.75(16) . . ?
O2 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
O2 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
O1 C9 C8 111.54(17) . . ?
O1 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
O1 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C2 126.32(17) 3 . ?
N1 C11 H11 119.7(14) 3 . ?
C2 C11 H11 113.9(14) . . ?
C11 N1 O1 110.40(15) 3 . ?
C11 N1 Ni1 124.84(13) 3 . ?
O1 N1 Ni1 124.02(12) . . ?
C7 N2 O2 112.31(15) . . ?
C7 N2 Ni1 127.76(12) . . ?
O2 N2 Ni1 119.36(11) . . ?
N1 O1 C9 110.90(14) . . ?
N2 O2 C8 111.39(14) . . ?
C1 O3 Ni1 128.06(11) . 3 ?
C1 O3 Ni1 126.14(11) . . ?
Ni1 O3 Ni1 97.62(5) 3 . ?
Ni1 O4 H4A 126(2) . . ?
Ni1 O4 H4B 106(2) . . ?
H4A O4 H4B 109.7(16) . . ?
Ni1 O5 H5A 115(2) . . ?
Ni1 O5 H5B 117(2) . . ?
H5A O5 H5B 112.6(17) . . ?
O8 Cl O9' 98.3(11) . . ?
O8 Cl O7 104.8(4) . . ?
O9' Cl O7 121.6(7) . . ?
O8 Cl O6 106.2(4) . . ?
O9' Cl O6 112.2(3) . . ?
O7 Cl O6 111.4(2) . . ?
O8 Cl O9 133.1(7) . . ?
O9' Cl O9 35.7(6) . . ?
O7 Cl O9 98.5(5) . . ?
O6 Cl O9 102.1(4) . . ?
N2 Ni1 O3 170.56(6) . 3 ?
N2 Ni1 O3 88.19(6) . . ?
O3 Ni1 O3 82.38(5) 3 . ?
N2 Ni1 N1 100.91(6) . . ?
O3 Ni1 N1 88.53(6) 3 . ?
O3 Ni1 N1 170.04(6) . . ?
N2 Ni1 O4 92.39(6) . . ?
O3 Ni1 O4 86.78(6) 3 . ?
O3 Ni1 O4 88.00(6) . . ?
N1 Ni1 O4 95.60(6) . . ?
N2 Ni1 O5 89.86(6) . . ?
O3 Ni1 O5 90.12(6) 3 . ?
O3 Ni1 O5 86.71(6) . . ?
N1 Ni1 O5 89.24(6) . . ?
O4 Ni1 O5 174.18(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C3 177.00(16) . . . . ?
C6 C1 C2 C3 -5.0(3) . . . . ?
O3 C1 C2 C11 -4.1(3) . . . . ?
C6 C1 C2 C11 173.92(17) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C11 C2 C3 C4 -179.95(17) . . . . ?
C2 C3 C4 C5 5.8(3) . . . . ?
C2 C3 C4 C10 -172.98(19) . . . . ?
C3 C4 C5 C6 -4.8(3) . . . . ?
C10 C4 C5 C6 174.04(19) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C7 176.66(18) . . . . ?
O3 C1 C6 C5 -176.00(17) . . . . ?
C2 C1 C6 C5 6.0(3) . . . . ?
O3 C1 C6 C7 6.4(3) . . . . ?
C2 C1 C6 C7 -171.60(17) . . . . ?
C5 C6 C7 N2 162.63(19) . . . . ?
C1 C6 C7 N2 -19.7(3) . . . . ?
O2 C8 C9 O1 51.8(2) . . . . ?
C3 C2 C11 N1 -172.2(2) . . . 3 ?
C1 C2 C11 N1 8.8(3) . . . 3 ?
C6 C7 N2 O2 172.86(17) . . . . ?
C6 C7 N2 Ni1 1.7(3) . . . . ?
C11 N1 O1 C9 -152.23(18) 3 . . . ?
Ni1 N1 O1 C9 37.2(2) . . . . ?
C8 C9 O1 N1 -102.11(18) . . . . ?
C7 N2 O2 C8 102.67(19) . . . . ?
Ni1 N2 O2 C8 -85.39(17) . . . . ?
C9 C8 O2 N2 56.6(2) . . . . ?
C2 C1 O3 Ni1 -18.6(2) . . . 3 ?
C6 C1 O3 Ni1 163.48(13) . . . 3 ?
C2 C1 O3 Ni1 -159.90(13) . . . . ?
C6 C1 O3 Ni1 22.2(2) . . . . ?
C7 N2 Ni1 O3 13.9(5) . . . 3 ?
O2 N2 Ni1 O3 -156.7(3) . . . 3 ?
C7 N2 Ni1 O3 17.08(17) . . . . ?
O2 N2 Ni1 O3 -153.48(12) . . . . ?
C7 N2 Ni1 N1 -167.01(17) . . . . ?
O2 N2 Ni1 N1 22.43(13) . . . . ?
C7 N2 Ni1 O4 -70.84(18) . . . . ?
O2 N2 Ni1 O4 118.60(13) . . . . ?
C7 N2 Ni1 O5 103.79(18) . . . . ?
O2 N2 Ni1 O5 -66.77(13) . . . . ?
C1 O3 Ni1 N2 -29.26(14) . . . . ?
Ni1 O3 Ni1 N2 -179.47(6) 3 . . . ?
C1 O3 Ni1 O3 150.21(17) . . . 3 ?
Ni1 O3 Ni1 O3 0.0 3 . . 3 ?
C1 O3 Ni1 N1 174.6(3) . . . . ?
Ni1 O3 Ni1 N1 24.4(4) 3 . . . ?
C1 O3 Ni1 O4 63.19(14) . . . . ?
Ni1 O3 Ni1 O4 -87.01(6) 3 . . . ?
C1 O3 Ni1 O5 -119.23(14) . . . . ?
Ni1 O3 Ni1 O5 90.56(6) 3 . . . ?
C11 N1 Ni1 N2 -158.79(17) 3 . . . ?
O1 N1 Ni1 N2 10.41(15) . . . . ?
C11 N1 Ni1 O3 21.07(17) 3 . . 3 ?
O1 N1 Ni1 O3 -169.73(14) . . . 3 ?
C11 N1 Ni1 O3 -3.1(4) 3 . . . ?
O1 N1 Ni1 O3 166.1(3) . . . . ?
C11 N1 Ni1 O4 107.69(17) 3 . . . ?
O1 N1 Ni1 O4 -83.12(15) . . . . ?
C11 N1 Ni1 O5 -69.07(17) 3 . . . ?
O1 N1 Ni1 O5 100.12(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O6 0.850(9) 1.976(12) 2.818(3) 171(3) .
O4 H4B O5 0.853(10) 2.010(14) 2.834(2) 162(3) 3
O5 H5B O1 0.846(10) 2.215(17) 3.009(2) 156(3) 3_455

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.087