# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2002


data_Ni(II)dicubane
_database_code_CSD                  178948

_journal_coden_Cambridge      182

loop_
_publ_author_name
'Tapan K. Karmakar'
'Swapan K Chandra'
'Joan Ribas'
'Golam Mostafa'
'Tian-Huey Lu'
'Barindra K. Ghosh'

_publ_contact_author_name     	'Prof Joan Ribas'  
_publ_contact_author_address 
;
Inorganic Chenistry
University of Barcelona
Diagonal  647
Barcelona
08028
SPAIN
;

_publ_contact_author_email       'JOAN.RIBAS@QI.UB.ES'

_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
Synthesis, structure and magnetism of a new dicubane-like
ferromagnetic tetranuclear  nickel cluster containing versatile azido-only
bridges and bis(bidentate) Schiff base blocker
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
'C52 H44 N32 Ni4, 2(H2 O)'
_chemical_formula_sum
'C52 H48 N32 Ni4 O2'
_chemical_formula_weight          1388.06

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'
'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            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                    12.9364(9)
_cell_length_b                    17.7700(13)
_cell_length_c                    14.4261(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  106.690(2)
_cell_angle_gamma                 90.00
_cell_volume                      3176.6(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       12
_cell_measurement_theta_max       18

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.451
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1424
_exptl_absorpt_coefficient_mu     1.234
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.7764
_exptl_absorpt_correction_T_max   0.9478
_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   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             18882
_diffrn_reflns_av_R_equivalents   0.0357
_diffrn_reflns_av_sigmaI/netI     0.0476
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.87
_diffrn_reflns_theta_max          28.27
_reflns_number_total              7116
_reflns_number_gt                 4788
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics   'ORTEP-3 for windows (Farrugia,1997)'
_computing_publication_material   'Platon99 (Spek,1999)'

_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.

Water molecule found to be disordered over three position with occupancy 
factor 0.5,0.25,0.25

;

_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^)+(0.0869P)^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          7116
_refine_ls_number_parameters      424
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0747
_refine_ls_R_factor_gt            0.0457
_refine_ls_wR_factor_ref          0.1445
_refine_ls_wR_factor_gt           0.1299
_refine_ls_goodness_of_fit_ref    0.997
_refine_ls_restrained_S_all       0.997
_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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.54766(3) 0.14510(2) 0.94634(3) 0.03602(14) Uani 1 1 d . . .
Ni2 Ni 0.60976(3) -0.02990(2) 0.98135(3) 0.03608(14) Uani 1 1 d . . .
N1 N 0.4254(2) 0.21023(16) 0.86124(19) 0.0402(6) Uani 1 1 d . . .
N2 N 0.5772(2) 0.13681(16) 0.80909(19) 0.0394(6) Uani 1 1 d . . .
N3 N 0.6819(2) -0.03141(16) 0.87189(19) 0.0393(6) Uani 1 1 d . . .
N4 N 0.7543(2) -0.08360(16) 1.05052(19) 0.0402(6) Uani 1 1 d . . .
N5 N 0.6736(2) 0.07598(17) 1.02336(19) 0.0414(7) Uani 1 1 d . . .
N6 N 0.7650(3) 0.09029(18) 1.0263(2) 0.0495(7) Uani 1 1 d . . .
N7 N 0.8525(3) 0.1049(3) 1.0287(3) 0.0841(13) Uani 1 1 d . . .
N8 N 0.6393(3) 0.23821(19) 0.9996(2) 0.0543(8) Uani 1 1 d . . .
N9 N 0.6144(3) 0.2901(2) 1.0358(2) 0.0660(10) Uani 1 1 d . . .
N10 N 0.5930(6) 0.3445(3) 1.0728(4) 0.122(2) Uani 1 1 d . . .
N11 N 0.4685(2) 0.03564(15) 0.90984(19) 0.0350(6) Uani 1 1 d . . .
N12 N 0.4107(3) 0.0083(2) 0.8279(3) 0.0706(11) Uani 1 1 d . . .
N13 N 0.3581(3) -0.0188(3) 0.7516(3) 0.0762(12) Uani 1 1 d . . .
N14 N 0.4724(2) 0.13234(16) 1.0578(2) 0.0424(7) Uani 1 1 d . . .
N15 N 0.4782(3) 0.1640(2) 1.1293(3) 0.0674(11) Uani 1 1 d . . .
N16 N 0.4843(6) 0.1938(4) 1.2008(4) 0.156(3) Uani 1 1 d . . .
C1 C 0.3596(3) 0.2555(2) 0.8914(3) 0.0492(9) Uani 1 1 d . . .
H1 H 0.3638 0.2559 0.9568 0.059 Uiso 1 1 calc R . .
C2 C 0.2846(3) 0.3021(2) 0.8289(3) 0.0579(10) Uani 1 1 d . . .
H2 H 0.2406 0.3337 0.8524 0.069 Uiso 1 1 calc R . .
C3 C 0.2772(3) 0.3006(2) 0.7332(3) 0.0614(11) Uani 1 1 d . . .
H3 H 0.2263 0.3302 0.6900 0.074 Uiso 1 1 calc R . .
C4 C 0.3457(3) 0.2545(2) 0.6998(3) 0.0554(10) Uani 1 1 d . . .
H4 H 0.3416 0.2532 0.6344 0.066 Uiso 1 1 calc R . .
C5 C 0.4198(3) 0.21088(19) 0.7655(2) 0.0421(8) Uani 1 1 d . . .
C6 C 0.5025(3) 0.16447(19) 0.7394(2) 0.0411(8) Uani 1 1 d . . .
C7 C 0.4913(3) 0.1532(2) 0.6341(2) 0.0472(9) Uani 1 1 d . . .
C8 C 0.5612(4) 0.1872(3) 0.5909(3) 0.0718(13) Uani 1 1 d . . .
H8 H 0.6133 0.2207 0.6257 0.086 Uiso 1 1 calc R . .
C9 C 0.5533(5) 0.1712(3) 0.4951(4) 0.0937(18) Uani 1 1 d . . .
H9 H 0.6017 0.1930 0.4662 0.112 Uiso 1 1 calc R . .
C10 C 0.4753(6) 0.1237(3) 0.4426(3) 0.101(2) Uani 1 1 d . . .
H10 H 0.4703 0.1138 0.3781 0.121 Uiso 1 1 calc R . .
C11 C 0.4063(6) 0.0916(4) 0.4838(4) 0.113(2) Uani 1 1 d . . .
H11 H 0.3537 0.0587 0.4486 0.136 Uiso 1 1 calc R . .
C12 C 0.4135(5) 0.1078(3) 0.5805(3) 0.0830(15) Uani 1 1 d . . .
H12 H 0.3635 0.0868 0.6082 0.100 Uiso 1 1 calc R . .
C13 C 0.6644(3) 0.0918(2) 0.7890(2) 0.0451(8) Uani 1 1 d . . .
H13A H 0.7302 0.0995 0.8411 0.054 Uiso 1 1 calc R . .
H13B H 0.6770 0.1101 0.7298 0.054 Uiso 1 1 calc R . .
C14 C 0.6403(3) 0.0072(2) 0.7785(2) 0.0434(8) Uani 1 1 d . . .
H14A H 0.5630 -0.0005 0.7542 0.052 Uiso 1 1 calc R . .
H14B H 0.6734 -0.0141 0.7320 0.052 Uiso 1 1 calc R . .
C15 C 0.7721(3) -0.06748(19) 0.8913(2) 0.0389(7) Uani 1 1 d . . .
C16 C 0.8340(3) -0.0805(2) 0.8204(3) 0.0480(9) Uani 1 1 d . . .
C17 C 0.9182(4) -0.0344(3) 0.8164(3) 0.0759(14) Uani 1 1 d . . .
H17 H 0.9393 0.0053 0.8598 0.091 Uiso 1 1 calc R . .
C18 C 0.9716(4) -0.0478(4) 0.7465(4) 0.0982(19) Uani 1 1 d . . .
H18 H 1.0282 -0.0168 0.7428 0.118 Uiso 1 1 calc R . .
C19 C 0.9400(5) -0.1076(4) 0.6826(4) 0.0870(17) Uani 1 1 d . . .
H19 H 0.9751 -0.1161 0.6357 0.104 Uiso 1 1 calc R . .
C20 C 0.8597(5) -0.1530(3) 0.6878(3) 0.0813(16) Uani 1 1 d . . .
H20 H 0.8404 -0.1935 0.6455 0.098 Uiso 1 1 calc R . .
C21 C 0.8055(4) -0.1401(3) 0.7554(3) 0.0674(12) Uani 1 1 d . . .
H21 H 0.7489 -0.1717 0.7578 0.081 Uiso 1 1 calc R . .
C22 C 0.8155(3) -0.09701(19) 0.9918(2) 0.0410(8) Uani 1 1 d . . .
C23 C 0.9150(3) -0.1318(2) 1.0226(3) 0.0538(10) Uani 1 1 d . . .
H23 H 0.9559 -0.1400 0.9800 0.065 Uiso 1 1 calc R . .
C24 C 0.9529(3) -0.1542(2) 1.1189(3) 0.0619(11) Uani 1 1 d . . .
H24 H 1.0193 -0.1782 1.1414 0.074 Uiso 1 1 calc R . .
C25 C 0.8913(3) -0.1405(2) 1.1798(3) 0.0612(11) Uani 1 1 d . . .
H25 H 0.9153 -0.1546 1.2445 0.073 Uiso 1 1 calc R . .
C26 C 0.7917(3) -0.1050(2) 1.1427(3) 0.0498(9) Uani 1 1 d . . .
H26 H 0.7496 -0.0958 1.1841 0.060 Uiso 1 1 calc R . .
O1W1 O 0.6540(9) 0.5031(5) 1.0809(9) 0.153(4) Uani 0.50 1 d P A 1
H1W1 H 0.6814 0.4593 1.0765 0.183 Uiso 0.50 1 d P B 1
H2W1 H 0.6755 0.5124 1.1439 0.183 Uiso 0.50 1 d P C 1
O1W2 O 0.6252(15) 0.6019(10) 0.9289(13) 0.125(6) Uani 0.25 1 d P D 2
H1W2 H 0.6167 0.5584 0.9017 0.150 Uiso 0.25 1 d P E 2
H2W2 H 0.5762 0.6025 0.9612 0.150 Uiso 0.25 1 d P F 2
O1W3 O 0.3296(11) 0.3181(16) 1.1604(19) 0.186(12) Uani 0.25 1 d P G 3
H1W3 H 0.3614 0.2758 1.1608 0.223 Uiso 0.25 1 d P H 3
H2W3 H 0.2853 0.3109 1.1952 0.223 Uiso 0.25 1 d P I 3

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
Ni1 0.0383(3) 0.0429(2) 0.0272(2) 0.00389(17) 0.01009(18) -0.00029(18)
Ni2 0.0343(2) 0.0463(3) 0.0292(2) 0.00228(17) 0.01156(18) 0.00356(18)
N1 0.0432(16) 0.0430(15) 0.0340(15) 0.0050(12) 0.0105(13) 0.0020(13)
N2 0.0425(16) 0.0453(16) 0.0330(14) 0.0042(12) 0.0152(13) -0.0012(13)
N3 0.0422(16) 0.0463(16) 0.0309(14) -0.0009(12) 0.0130(12) 0.0011(13)
N4 0.0389(16) 0.0473(16) 0.0340(15) 0.0013(12) 0.0097(12) 0.0017(13)
N5 0.0339(16) 0.0536(17) 0.0360(15) 0.0005(13) 0.0088(12) -0.0003(13)
N6 0.047(2) 0.0577(19) 0.0411(17) -0.0044(14) 0.0076(15) -0.0023(15)
N7 0.043(2) 0.113(4) 0.096(3) -0.007(3) 0.018(2) -0.018(2)
N8 0.060(2) 0.0512(19) 0.0468(18) -0.0013(15) 0.0080(16) -0.0080(16)
N9 0.092(3) 0.061(2) 0.0428(19) 0.0011(17) 0.0145(19) -0.010(2)
N10 0.196(6) 0.084(3) 0.095(4) -0.018(3) 0.056(4) 0.003(4)
N11 0.0358(15) 0.0462(15) 0.0257(13) 0.0019(11) 0.0132(12) 0.0063(12)
N12 0.064(2) 0.075(3) 0.082(3) 0.020(2) 0.036(2) 0.012(2)
N13 0.074(3) 0.103(3) 0.040(2) -0.018(2) -0.0023(19) -0.009(2)
N14 0.0470(17) 0.0459(17) 0.0381(16) 0.0006(13) 0.0185(14) -0.0010(13)
N15 0.093(3) 0.068(2) 0.053(2) -0.0188(18) 0.039(2) -0.035(2)
N16 0.242(8) 0.159(5) 0.106(4) -0.078(4) 0.115(5) -0.113(5)
C1 0.052(2) 0.055(2) 0.043(2) -0.0003(17) 0.0167(17) 0.0045(18)
C2 0.057(3) 0.058(2) 0.061(3) 0.009(2) 0.021(2) 0.015(2)
C3 0.060(3) 0.066(3) 0.054(2) 0.019(2) 0.011(2) 0.020(2)
C4 0.064(3) 0.062(2) 0.0353(19) 0.0101(17) 0.0063(18) 0.011(2)
C5 0.046(2) 0.0445(19) 0.0334(17) 0.0027(14) 0.0081(15) -0.0011(16)
C6 0.051(2) 0.0433(18) 0.0293(17) 0.0033(14) 0.0124(15) -0.0011(16)
C7 0.061(2) 0.051(2) 0.0282(17) 0.0040(15) 0.0096(17) 0.0043(18)
C8 0.107(4) 0.070(3) 0.046(2) 0.000(2) 0.033(2) -0.013(3)
C9 0.150(6) 0.092(4) 0.056(3) 0.013(3) 0.056(3) 0.001(4)
C10 0.171(7) 0.092(4) 0.038(3) -0.010(3) 0.026(3) -0.001(4)
C11 0.152(6) 0.132(5) 0.044(3) -0.018(3) 0.009(3) -0.040(5)
C12 0.098(4) 0.104(4) 0.041(2) -0.007(2) 0.011(3) -0.023(3)
C13 0.043(2) 0.060(2) 0.0367(18) 0.0080(16) 0.0186(16) 0.0030(17)
C14 0.046(2) 0.058(2) 0.0303(17) 0.0014(15) 0.0170(15) 0.0076(17)
C15 0.0362(18) 0.0441(18) 0.0369(18) -0.0056(14) 0.0111(14) 0.0002(15)
C16 0.047(2) 0.059(2) 0.043(2) -0.0033(17) 0.0209(17) 0.0119(18)
C17 0.069(3) 0.101(4) 0.071(3) -0.024(3) 0.041(3) -0.014(3)
C18 0.071(3) 0.152(6) 0.090(4) -0.007(4) 0.052(3) -0.010(4)
C19 0.080(4) 0.134(5) 0.059(3) 0.000(3) 0.040(3) 0.037(4)
C20 0.110(4) 0.088(4) 0.054(3) -0.018(2) 0.036(3) 0.027(3)
C21 0.085(3) 0.063(3) 0.062(3) -0.010(2) 0.033(3) 0.009(2)
C22 0.0397(19) 0.0424(18) 0.0420(19) -0.0011(15) 0.0138(16) 0.0026(15)
C23 0.047(2) 0.064(2) 0.051(2) 0.0012(19) 0.0144(18) 0.0117(19)
C24 0.044(2) 0.075(3) 0.060(3) 0.007(2) 0.005(2) 0.016(2)
C25 0.058(3) 0.069(3) 0.047(2) 0.008(2) 0.000(2) 0.004(2)
C26 0.053(2) 0.060(2) 0.0368(19) 0.0048(17) 0.0135(17) 0.0048(18)
O1W1 0.145(9) 0.087(6) 0.205(11) -0.047(7) 0.017(8) -0.007(6)
O1W2 0.116(14) 0.111(13) 0.119(14) -0.044(11) -0.011(11) 0.027(11)
O1W3 0.027(7) 0.28(3) 0.25(2) -0.13(2) 0.032(11) 0.023(12)

_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
Ni1 N8 2.052(3) . ?
Ni1 N1 2.057(3) . ?
Ni1 N5 2.087(3) . ?
Ni1 N14 2.117(3) . ?
Ni1 N2 2.127(3) . ?
Ni1 N11 2.191(3) . ?
Ni2 N3 2.053(3) . ?
Ni2 N5 2.074(3) . ?
Ni2 N4 2.081(3) . ?
Ni2 N11 2.101(2) 3_657 ?
Ni2 N14 2.102(3) 3_657 ?
Ni2 N11 2.162(3) . ?
N1 C1 1.332(4) . ?
N1 C5 1.362(4) . ?
N2 C6 1.276(4) . ?
N2 C13 1.477(4) . ?
N3 C15 1.290(4) . ?
N3 C14 1.469(4) . ?
N4 C26 1.334(4) . ?
N4 C22 1.337(4) . ?
N5 N6 1.199(4) . ?
N6 N7 1.151(5) . ?
N8 N9 1.150(5) . ?
N9 N10 1.176(6) . ?
N11 N12 1.297(5) . ?
N11 Ni2 2.101(2) 3_657 ?
N12 N13 1.216(5) . ?
N14 N15 1.159(4) . ?
N14 Ni2 2.102(3) 3_657 ?
N15 N16 1.142(5) . ?
C1 C2 1.391(5) . ?
C2 C3 1.356(6) . ?
C3 C4 1.390(6) . ?
C4 C5 1.377(5) . ?
C5 C6 1.483(5) . ?
C6 C7 1.497(4) . ?
C7 C12 1.348(6) . ?
C7 C8 1.377(6) . ?
C8 C9 1.387(6) . ?
C9 C10 1.366(8) . ?
C10 C11 1.336(8) . ?
C11 C12 1.400(7) . ?
C13 C14 1.534(5) . ?
C15 C16 1.486(5) . ?
C15 C22 1.491(5) . ?
C16 C17 1.379(6) . ?
C16 C21 1.392(6) . ?
C17 C18 1.397(6) . ?
C18 C19 1.390(8) . ?
C19 C20 1.334(8) . ?
C20 C21 1.375(6) . ?
C22 C23 1.381(5) . ?
C23 C24 1.391(5) . ?
C24 C25 1.367(6) . ?
C25 C26 1.397(5) . ?

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
N8 Ni1 N1 91.84(13) . . ?
N8 Ni1 N5 89.80(12) . . ?
N1 Ni1 N5 175.79(10) . . ?
N8 Ni1 N14 98.30(12) . . ?
N1 Ni1 N14 94.07(11) . . ?
N5 Ni1 N14 89.53(11) . . ?
N8 Ni1 N2 99.53(12) . . ?
N1 Ni1 N2 78.24(11) . . ?
N5 Ni1 N2 97.67(11) . . ?
N14 Ni1 N2 160.77(12) . . ?
N8 Ni1 N11 170.34(12) . . ?
N1 Ni1 N11 97.48(11) . . ?
N5 Ni1 N11 81.07(11) . . ?
N14 Ni1 N11 78.60(10) . . ?
N2 Ni1 N11 84.90(10) . . ?
N3 Ni2 N5 90.33(11) . . ?
N3 Ni2 N4 79.52(11) . . ?
N5 Ni2 N4 92.77(11) . . ?
N3 Ni2 N11 176.07(11) . 3_657 ?
N5 Ni2 N11 93.59(11) . 3_657 ?
N4 Ni2 N11 100.32(10) . 3_657 ?
N3 Ni2 N14 95.09(11) . 3_657 ?
N5 Ni2 N14 172.92(11) . 3_657 ?
N4 Ni2 N14 92.69(11) . 3_657 ?
N11 Ni2 N14 80.99(11) 3_657 3_657 ?
N3 Ni2 N11 98.55(10) . . ?
N5 Ni2 N11 82.05(11) . . ?
N4 Ni2 N11 174.49(11) . . ?
N11 Ni2 N11 81.96(10) 3_657 . ?
N14 Ni2 N11 92.62(11) 3_657 . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Ni1 126.8(2) . . ?
C5 N1 Ni1 114.7(2) . . ?
C6 N2 C13 120.1(3) . . ?
C6 N2 Ni1 114.1(2) . . ?
C13 N2 Ni1 124.8(2) . . ?
C15 N3 C14 120.1(3) . . ?
C15 N3 Ni2 115.0(2) . . ?
C14 N3 Ni2 124.8(2) . . ?
C26 N4 C22 118.1(3) . . ?
C26 N4 Ni2 128.8(2) . . ?
C22 N4 Ni2 113.1(2) . . ?
N6 N5 Ni2 120.6(2) . . ?
N6 N5 Ni1 120.3(2) . . ?
Ni2 N5 Ni1 101.18(12) . . ?
N7 N6 N5 179.2(5) . . ?
N9 N8 Ni1 127.5(3) . . ?
N8 N9 N10 177.2(6) . . ?
N12 N11 Ni2 112.8(2) . 3_657 ?
N12 N11 Ni2 114.8(2) . . ?
Ni2 N11 Ni2 98.04(10) 3_657 . ?
N12 N11 Ni1 131.2(2) . . ?
Ni2 N11 Ni1 98.96(11) 3_657 . ?
Ni2 N11 Ni1 95.23(11) . . ?
N13 N12 N11 178.4(4) . . ?
N15 N14 Ni2 123.9(2) . 3_657 ?
N15 N14 Ni1 134.2(3) . . ?
Ni2 N14 Ni1 101.32(12) 3_657 . ?
N16 N15 N14 178.6(6) . . ?
N1 C1 C2 122.7(3) . . ?
C3 C2 C1 118.6(4) . . ?
C2 C3 C4 120.0(4) . . ?
C5 C4 C3 118.7(4) . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 123.3(3) . . ?
N2 C6 C5 116.9(3) . . ?
N2 C6 C7 125.3(3) . . ?
C5 C6 C7 117.7(3) . . ?
C12 C7 C8 118.9(4) . . ?
C12 C7 C6 120.1(4) . . ?
C8 C7 C6 121.1(4) . . ?
C7 C8 C9 119.5(5) . . ?
C10 C9 C8 120.7(5) . . ?
C11 C10 C9 119.9(5) . . ?
C10 C11 C12 119.6(6) . . ?
C7 C12 C11 121.3(5) . . ?
N2 C13 C14 113.9(3) . . ?
N3 C14 C13 110.9(3) . . ?
N3 C15 C16 124.1(3) . . ?
N3 C15 C22 116.8(3) . . ?
C16 C15 C22 119.2(3) . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 C15 121.6(4) . . ?
C21 C16 C15 119.4(4) . . ?
C16 C17 C18 119.3(5) . . ?
C19 C18 C17 119.8(5) . . ?
C20 C19 C18 120.8(4) . . ?
C19 C20 C21 120.2(5) . . ?
C20 C21 C16 121.0(5) . . ?
N4 C22 C23 122.8(3) . . ?
N4 C22 C15 115.3(3) . . ?
C23 C22 C15 121.7(3) . . ?
C22 C23 C24 118.6(4) . . ?
C25 C24 C23 119.2(4) . . ?
C24 C25 C26 118.6(4) . . ?
N4 C26 C25 122.8(4) . . ?

_diffrn_measured_fraction_theta_max    0.903
_diffrn_reflns_theta_full              28.27
_diffrn_measured_fraction_theta_full   0.903
_refine_diff_density_max    0.483
_refine_diff_density_min   -0.436
_refine_diff_density_rms    0.082