# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2009

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Sun, Baiwang'
_publ_contact_author_email       chmsunbw@seu.edu.cn

_publ_section_title              
;
A novel large Ni-azido circle with co-ligands tridentate (NNO)
Schiff bases: hexagonal structure and ferromagnetic property
;
loop_
_publ_author_name
'Baiwang Sun'
'Xiaodan Chen'
'Zhongshu Li'
'Lei Zhang'
'Qihua Zhao'

# Attachment 'cif.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 732607'
#TrackingRef 'cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H80 N30 Ni6 O13'
_chemical_formula_sum            'C78 H80 N30 Ni6 O13'
_chemical_formula_weight         1997.98

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   16.860(3)
_cell_length_b                   22.734(5)
_cell_length_c                   23.243(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8909(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    57757
_cell_measurement_theta_min      3.008
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4120
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_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  'Rigaku, SCXmini'
_diffrn_measurement_method       '\w 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            70062
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7825
_reflns_number_gt                5678
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick,2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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^)+(0.0531P)^2^+8.0493P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7825
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Ni1 Ni 0.46352(3) 0.11951(2) 0.37680(2) 0.03910(17) Uani 1 1 d . . .
Ni2 Ni 0.46143(4) 0.04078(2) 0.66319(2) 0.04176(17) Uani 1 1 d . . .
Ni3 Ni 0.43924(3) 0.15988(2) 0.54286(2) 0.03822(16) Uani 1 1 d . . .
O3 O 0.55428(17) 0.13732(12) 0.53972(12) 0.0404(7) Uani 1 1 d . . .
O5 O 0.37777(17) 0.00686(13) 0.61060(12) 0.0405(7) Uani 1 1 d . . .
O1 O 0.38124(17) 0.06547(12) 0.41099(11) 0.0386(7) Uani 1 1 d . . .
O6 O 0.54681(18) 0.03900(13) 0.60237(14) 0.0512(8) Uani 1 1 d . . .
H6A H 0.5532 0.0683 0.5801 0.061 Uiso 1 1 d R . .
H6B H 0.5765 0.0090 0.5992 0.061 Uiso 1 1 d R . .
N9 N 0.4656(2) 0.24193(16) 0.56710(16) 0.0452(9) Uani 1 1 d . . .
O2 O 0.55263(17) 0.09100(14) 0.42909(13) 0.0501(8) Uani 1 1 d . . .
H2A H 0.5605 0.1077 0.4613 0.060 Uiso 1 1 d R . .
H2C H 0.5819 0.0625 0.4187 0.060 Uiso 1 1 d R . .
N4 N 0.5040(2) 0.06460(16) 0.26934(17) 0.0409(9) Uani 1 1 d . . .
O4 O 0.4084(2) 0.07796(13) 0.52087(13) 0.0534(9) Uani 1 1 d . . .
H4A H 0.4038 0.0689 0.4856 0.064 Uiso 1 1 d R . .
H4C H 0.4000 0.0523 0.5467 0.064 Uiso 1 1 d R . .
N2 N 0.5359(3) 0.17455(17) 0.32859(17) 0.0488(10) Uani 1 1 d . . .
N7 N 0.4548(2) 0.23275(19) 0.43652(16) 0.0449(9) Uani 1 1 d . . .
N15 N 0.5351(3) 0.07628(17) 0.72582(18) 0.0594(12) Uani 1 1 d . . .
C19 C 0.6133(3) 0.16844(19) 0.56095(18) 0.0413(11) Uani 1 1 d . . .
N1 N 0.3824(3) 0.15500(16) 0.32335(15) 0.0471(10) Uani 1 1 d . . .
N11 N 0.4312(2) 0.12839(16) 0.63171(15) 0.0425(9) Uani 1 1 d . . .
N10 N 0.3253(2) 0.19327(17) 0.54668(16) 0.0458(10) Uani 1 1 d . . .
N12 N 0.3927(3) 0.15862(17) 0.66300(17) 0.0488(10) Uani 1 1 d . . .
N6 N 0.4441(2) 0.18237(17) 0.44769(15) 0.0421(9) Uani 1 1 d . . .
C1 C 0.3053(3) 0.06316(19) 0.39808(18) 0.0395(10) Uani 1 1 d . . .
N3 N 0.4976(2) 0.04838(16) 0.31832(16) 0.0449(9) Uani 1 1 d . . .
N14 N 0.3837(3) 0.04236(18) 0.72894(16) 0.0549(11) Uani 1 1 d . . .
C13 C 0.6155(3) 0.1748(2) 0.3311(2) 0.0605(14) Uani 1 1 d . . .
H13A H 0.6411 0.1522 0.3588 0.073 Uiso 1 1 calc R . .
C6 C 0.2687(3) 0.09736(19) 0.35418(19) 0.0434(11) Uani 1 1 d . . .
C20 C 0.5347(3) 0.2600(2) 0.5816(2) 0.0508(12) Uani 1 1 d . . .
H20A H 0.5383 0.2987 0.5942 0.061 Uiso 1 1 calc R . .
N8 N 0.4657(3) 0.2815(2) 0.4264(2) 0.0769(15) Uani 1 1 d . . .
C14 C 0.6071(3) 0.2271(2) 0.58058(19) 0.0467(12) Uani 1 1 d . . .
C27 C 0.3076(3) -0.01291(19) 0.6261(2) 0.0466(12) Uani 1 1 d . . .
C9 C 0.5000(4) 0.2054(2) 0.2875(2) 0.0581(14) Uani 1 1 d . . .
C7 C 0.3096(3) 0.1403(2) 0.3195(2) 0.0517(13) Uani 1 1 d . . .
H7A H 0.2798 0.1592 0.2914 0.062 Uiso 1 1 calc R . .
N5 N 0.5112(3) 0.0807(2) 0.22328(19) 0.0675(13) Uani 1 1 d . . .
C28 C 0.2591(3) -0.0395(2) 0.5838(3) 0.0613(14) Uani 1 1 d . . .
H28A H 0.2782 -0.0423 0.5463 0.074 Uiso 1 1 calc R . .
C32 C 0.2772(3) -0.0108(2) 0.6822(2) 0.0558(14) Uani 1 1 d . . .
C11 C 0.6226(5) 0.2406(3) 0.2512(3) 0.087(2) Uani 1 1 d . . .
H11A H 0.6518 0.2631 0.2254 0.105 Uiso 1 1 calc R . .
C8 C 0.4110(4) 0.2020(2) 0.2862(3) 0.0757(18) Uani 1 1 d . . .
H8A H 0.3889 0.2392 0.2987 0.091 Uiso 1 1 calc R . .
H8B H 0.3935 0.1949 0.2470 0.091 Uiso 1 1 calc R . .
C35 C 0.5012(5) 0.0856(2) 0.7764(2) 0.0742(18) Uani 1 1 d . . .
C5 C 0.1868(3) 0.0904(2) 0.3451(2) 0.0589(14) Uani 1 1 d . . .
H5A H 0.1628 0.1122 0.3161 0.071 Uiso 1 1 calc R . .
C10 C 0.5423(4) 0.2391(3) 0.2483(3) 0.0784(19) Uani 1 1 d . . .
H10A H 0.5157 0.2605 0.2201 0.094 Uiso 1 1 calc R . .
C33 C 0.3169(4) 0.0169(2) 0.7299(2) 0.0660(17) Uani 1 1 d . . .
H33A H 0.2907 0.0160 0.7651 0.079 Uiso 1 1 calc R . .
C18 C 0.6890(3) 0.1420(2) 0.5631(2) 0.0556(13) Uani 1 1 d . . .
H18A H 0.6947 0.1031 0.5514 0.067 Uiso 1 1 calc R . .
C2 C 0.2561(3) 0.0253(2) 0.4297(2) 0.0548(13) Uani 1 1 d . . .
H2B H 0.2783 0.0024 0.4586 0.066 Uiso 1 1 calc R . .
C17 C 0.7548(3) 0.1724(3) 0.5823(3) 0.0712(17) Uani 1 1 d . . .
H17A H 0.8038 0.1537 0.5837 0.085 Uiso 1 1 calc R . .
C3 C 0.1772(3) 0.0210(3) 0.4194(3) 0.0707(16) Uani 1 1 d . . .
H3B H 0.1468 -0.0045 0.4416 0.085 Uiso 1 1 calc R . .
C21 C 0.3974(3) 0.2818(2) 0.5709(3) 0.0652(16) Uani 1 1 d . . .
H21A H 0.4036 0.3132 0.5431 0.078 Uiso 1 1 calc R . .
H21B H 0.3958 0.2992 0.6090 0.078 Uiso 1 1 calc R . .
C15 C 0.6756(3) 0.2563(3) 0.5985(2) 0.0696(16) Uani 1 1 d . . .
H15A H 0.6714 0.2952 0.6105 0.083 Uiso 1 1 calc R . .
C4 C 0.1409(3) 0.0533(3) 0.3769(3) 0.0679(16) Uani 1 1 d . . .
H4B H 0.0867 0.0500 0.3701 0.081 Uiso 1 1 calc R . .
C34 C 0.4148(5) 0.0713(3) 0.7814(2) 0.086(2) Uani 1 1 d . . .
H34A H 0.4067 0.0456 0.8141 0.104 Uiso 1 1 calc R . .
H34B H 0.3853 0.1073 0.7882 0.104 Uiso 1 1 calc R . .
C24 C 0.1804(4) 0.2486(3) 0.5531(2) 0.0745(18) Uani 1 1 d . . .
H24A H 0.1316 0.2675 0.5546 0.089 Uiso 1 1 calc R . .
C22 C 0.3216(3) 0.2504(2) 0.5598(2) 0.0510(13) Uani 1 1 d . . .
N13 N 0.3560(4) 0.1878(2) 0.6937(2) 0.0883(17) Uani 1 1 d . . .
C29 C 0.1857(4) -0.0611(3) 0.5954(3) 0.087(2) Uani 1 1 d . . .
H29A H 0.1550 -0.0768 0.5659 0.104 Uiso 1 1 calc R . .
C23 C 0.2487(4) 0.2786(3) 0.5634(2) 0.0697(16) Uani 1 1 d . . .
H23A H 0.2466 0.3183 0.5729 0.084 Uiso 1 1 calc R . .
C26 C 0.2581(3) 0.1632(3) 0.5369(2) 0.0592(14) Uani 1 1 d . . .
H26A H 0.2609 0.1235 0.5276 0.071 Uiso 1 1 calc R . .
C12 C 0.6600(4) 0.2081(3) 0.2933(3) 0.0779(19) Uani 1 1 d . . .
H12A H 0.7150 0.2086 0.2962 0.094 Uiso 1 1 calc R . .
C25 C 0.1851(3) 0.1900(3) 0.5404(3) 0.0767(18) Uani 1 1 d . . .
H25A H 0.1391 0.1683 0.5342 0.092 Uiso 1 1 calc R . .
C30 C 0.1566(4) -0.0596(3) 0.6510(4) 0.102(3) Uani 1 1 d . . .
H30A H 0.1071 -0.0753 0.6596 0.122 Uiso 1 1 calc R . .
C31 C 0.2021(4) -0.0346(3) 0.6931(3) 0.091(2) Uani 1 1 d . . .
H31A H 0.1824 -0.0334 0.7305 0.109 Uiso 1 1 calc R . .
C16 C 0.7484(4) 0.2303(3) 0.5993(3) 0.0809(19) Uani 1 1 d . . .
H16A H 0.7929 0.2512 0.6110 0.097 Uiso 1 1 calc R . .
C39 C 0.6117(4) 0.0907(2) 0.7194(3) 0.0750(18) Uani 1 1 d . . .
H39A H 0.6352 0.0847 0.6837 0.090 Uiso 1 1 calc R . .
C38 C 0.6568(5) 0.1136(3) 0.7625(4) 0.102(3) Uani 1 1 d . . .
H38A H 0.7099 0.1226 0.7565 0.122 Uiso 1 1 calc R . .
C36 C 0.5433(7) 0.1092(4) 0.8226(3) 0.120(3) Uani 1 1 d . . .
H36A H 0.5186 0.1155 0.8578 0.144 Uiso 1 1 calc R . .
C37 C 0.6218(7) 0.1230(4) 0.8151(4) 0.134(4) Uani 1 1 d . . .
H37A H 0.6512 0.1386 0.8454 0.161 Uiso 1 1 calc R . .
O1W O 0.4443(7) 0.3976(4) 0.4695(5) 0.044(4) Uani 0.304(9) 1 d P A 1
H1WA H 0.4012 0.4158 0.4760 0.053 Uiso 0.304(9) 1 d PR A 1
H1WB H 0.4601 0.4047 0.4354 0.053 Uiso 0.304(9) 1 d PR A 1
O2W O 0.0050(12) 0.0819(8) 0.5111(8) 0.059(7) Uani 0.196(9) 1 d P A 2
H2WA H 0.0164 0.0677 0.5323 0.071 Uiso 0.196(9) 1 d PR A 2
H2WB H 0.0186 0.0898 0.4767 0.071 Uiso 0.196(9) 1 d PR A 2

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 0.0443(4) 0.0373(3) 0.0358(3) 0.0011(2) 0.0039(3) 0.0043(3)
Ni2 0.0525(4) 0.0384(3) 0.0344(3) -0.0032(2) 0.0021(3) 0.0054(3)
Ni3 0.0401(3) 0.0318(3) 0.0428(3) -0.0018(2) 0.0040(3) 0.0025(2)
O3 0.0425(18) 0.0338(16) 0.0449(18) -0.0071(13) 0.0039(14) -0.0034(14)
O5 0.0402(18) 0.0435(18) 0.0377(17) 0.0026(14) 0.0072(13) -0.0022(15)
O1 0.0417(19) 0.0387(17) 0.0355(17) 0.0044(13) -0.0012(13) 0.0051(14)
O6 0.057(2) 0.0401(18) 0.056(2) 0.0099(15) 0.0164(16) 0.0098(16)
N9 0.052(3) 0.035(2) 0.049(2) -0.0042(17) 0.0110(19) 0.0034(19)
O2 0.053(2) 0.053(2) 0.0434(18) -0.0150(15) -0.0029(15) 0.0192(16)
N4 0.041(2) 0.046(2) 0.035(2) -0.0036(18) -0.0001(17) 0.0035(18)
O4 0.088(3) 0.0411(18) 0.0310(17) 0.0030(14) -0.0043(16) -0.0151(17)
N2 0.056(3) 0.044(2) 0.047(2) -0.0094(19) 0.013(2) -0.007(2)
N7 0.042(2) 0.045(3) 0.048(2) 0.0002(19) 0.0076(18) 0.003(2)
N15 0.090(4) 0.036(2) 0.052(3) -0.0086(19) -0.019(3) 0.012(2)
C19 0.044(3) 0.042(3) 0.037(3) 0.001(2) 0.004(2) -0.009(2)
N1 0.057(3) 0.045(2) 0.039(2) 0.0087(18) 0.0043(19) 0.008(2)
N11 0.053(2) 0.037(2) 0.038(2) -0.0031(17) 0.0033(18) 0.0073(19)
N10 0.047(2) 0.052(3) 0.039(2) 0.0053(19) 0.0057(18) 0.010(2)
N12 0.066(3) 0.041(2) 0.040(2) -0.004(2) 0.000(2) 0.002(2)
N6 0.048(2) 0.037(2) 0.041(2) -0.0003(17) 0.0090(17) 0.0050(18)
C1 0.044(3) 0.034(2) 0.040(3) -0.008(2) -0.002(2) 0.005(2)
N3 0.059(3) 0.037(2) 0.038(2) -0.0027(18) 0.0037(19) 0.0074(18)
N14 0.081(3) 0.046(2) 0.038(2) 0.0015(19) 0.015(2) 0.016(2)
C13 0.070(4) 0.059(3) 0.052(3) -0.011(3) 0.010(3) -0.012(3)
C6 0.051(3) 0.039(3) 0.040(3) -0.004(2) -0.008(2) 0.007(2)
C20 0.065(4) 0.034(3) 0.053(3) -0.008(2) 0.011(3) -0.002(3)
N8 0.102(4) 0.044(3) 0.085(4) 0.012(2) 0.017(3) -0.003(3)
C14 0.052(3) 0.045(3) 0.043(3) -0.008(2) 0.003(2) -0.010(2)
C27 0.044(3) 0.033(3) 0.062(3) 0.010(2) 0.009(2) 0.007(2)
C9 0.084(4) 0.040(3) 0.050(3) 0.003(2) 0.021(3) 0.000(3)
C7 0.057(4) 0.052(3) 0.046(3) 0.006(2) -0.011(2) 0.016(3)
N5 0.081(3) 0.083(3) 0.039(3) 0.008(2) 0.005(2) 0.004(3)
C28 0.050(3) 0.055(3) 0.079(4) 0.008(3) 0.004(3) -0.004(3)
C32 0.059(3) 0.042(3) 0.066(4) 0.005(3) 0.027(3) 0.007(3)
C11 0.117(6) 0.068(4) 0.076(5) -0.007(4) 0.051(4) -0.028(4)
C8 0.081(4) 0.066(4) 0.081(4) 0.037(3) 0.013(3) 0.013(3)
C35 0.134(6) 0.043(3) 0.045(4) -0.009(3) -0.017(4) 0.018(4)
C5 0.057(3) 0.061(3) 0.059(3) -0.005(3) -0.024(3) 0.007(3)
C10 0.111(6) 0.061(4) 0.063(4) 0.016(3) 0.030(4) -0.008(4)
C33 0.088(5) 0.051(3) 0.059(4) 0.011(3) 0.042(3) 0.021(3)
C18 0.045(3) 0.052(3) 0.070(4) -0.005(3) 0.002(3) -0.005(3)
C2 0.051(3) 0.051(3) 0.063(3) 0.011(3) -0.004(3) -0.003(3)
C17 0.046(3) 0.083(5) 0.085(4) -0.009(3) -0.004(3) -0.005(3)
C3 0.063(4) 0.074(4) 0.076(4) 0.014(3) 0.000(3) -0.015(3)
C21 0.070(4) 0.042(3) 0.083(4) -0.005(3) 0.019(3) 0.014(3)
C15 0.070(4) 0.067(4) 0.073(4) -0.023(3) -0.002(3) -0.020(3)
C4 0.046(3) 0.076(4) 0.082(4) -0.011(3) -0.004(3) -0.015(3)
C34 0.151(7) 0.072(4) 0.036(3) -0.008(3) 0.016(4) 0.021(4)
C24 0.059(4) 0.101(5) 0.063(4) -0.004(3) 0.006(3) 0.032(4)
C22 0.052(3) 0.057(3) 0.044(3) 0.005(2) 0.009(2) 0.013(3)
N13 0.127(5) 0.075(3) 0.063(3) -0.018(3) 0.020(3) 0.033(3)
C29 0.056(4) 0.085(5) 0.119(6) 0.002(4) 0.002(4) -0.020(3)
C23 0.067(4) 0.072(4) 0.070(4) 0.001(3) 0.014(3) 0.027(3)
C26 0.051(3) 0.075(4) 0.052(3) -0.001(3) -0.002(3) 0.001(3)
C12 0.079(4) 0.080(4) 0.075(4) -0.021(4) 0.033(4) -0.025(4)
C25 0.044(3) 0.117(6) 0.069(4) -0.002(4) -0.003(3) 0.005(4)
C30 0.064(5) 0.078(5) 0.162(8) -0.002(5) 0.041(5) -0.014(4)
C31 0.085(5) 0.069(4) 0.118(6) -0.001(4) 0.055(5) -0.003(4)
C16 0.051(4) 0.095(5) 0.097(5) -0.032(4) -0.010(3) -0.023(4)
C39 0.084(5) 0.054(4) 0.087(4) -0.011(3) -0.030(4) 0.008(3)
C38 0.108(6) 0.064(4) 0.133(7) -0.027(4) -0.064(5) 0.010(4)
C36 0.202(10) 0.097(6) 0.062(5) -0.027(4) -0.043(6) 0.023(7)
C37 0.194(11) 0.105(7) 0.103(7) -0.036(5) -0.080(8) 0.013(7)
O1W 0.049(8) 0.023(5) 0.060(7) -0.013(5) 0.004(6) 0.015(5)
O2W 0.050(15) 0.062(12) 0.067(12) -0.028(10) 0.005(10) -0.031(11)

_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 N1 2.016(4) . ?
Ni1 O1 2.016(3) . ?
Ni1 O2 2.038(3) . ?
Ni1 N2 2.077(4) . ?
Ni1 N3 2.189(4) . ?
Ni1 N6 2.206(4) . ?
Ni2 N14 2.013(4) . ?
Ni2 O6 2.018(3) . ?
Ni2 O5 2.019(3) . ?
Ni2 N15 2.077(4) . ?
Ni2 N11 2.182(4) . ?
Ni2 N3 2.184(4) 5_656 ?
Ni3 N9 1.998(4) . ?
Ni3 O4 2.000(3) . ?
Ni3 O3 2.008(3) . ?
Ni3 N10 2.068(4) . ?
Ni3 N11 2.190(4) . ?
Ni3 N6 2.272(4) . ?
O3 C19 1.317(5) . ?
O5 C27 1.316(5) . ?
O1 C1 1.316(5) . ?
O6 H6A 0.8501 . ?
O6 H6B 0.8501 . ?
N9 C20 1.281(6) . ?
N9 C21 1.466(6) . ?
O2 H2A 0.8501 . ?
O2 H2C 0.8497 . ?
N4 N5 1.138(5) . ?
N4 N3 1.202(5) . ?
O4 H4A 0.8500 . ?
O4 H4C 0.8499 . ?
N2 C9 1.331(6) . ?
N2 C13 1.342(6) . ?
N7 N8 1.149(6) . ?
N7 N6 1.188(5) . ?
N15 C35 1.324(7) . ?
N15 C39 1.340(7) . ?
C19 C18 1.412(7) . ?
C19 C14 1.414(6) . ?
N1 C7 1.276(6) . ?
N1 C8 1.456(6) . ?
N11 N12 1.192(5) . ?
N10 C22 1.335(6) . ?
N10 C26 1.342(6) . ?
N12 N13 1.155(6) . ?
C1 C2 1.403(6) . ?
C1 C6 1.423(6) . ?
N3 Ni2 2.184(4) 5_656 ?
N14 C33 1.267(7) . ?
N14 C34 1.481(7) . ?
C13 C12 1.383(7) . ?
C13 H13A 0.9300 . ?
C6 C5 1.406(7) . ?
C6 C7 1.441(7) . ?
C20 C14 1.431(7) . ?
C20 H20A 0.9300 . ?
C14 C15 1.396(7) . ?
C27 C32 1.402(7) . ?
C27 C28 1.415(7) . ?
C9 C10 1.388(7) . ?
C9 C8 1.503(8) . ?
C7 H7A 0.9300 . ?
C28 C29 1.358(7) . ?
C28 H28A 0.9300 . ?
C32 C31 1.401(8) . ?
C32 C33 1.440(8) . ?
C11 C10 1.356(9) . ?
C11 C12 1.378(9) . ?
C11 H11A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C35 C36 1.396(9) . ?
C35 C34 1.497(9) . ?
C5 C4 1.362(7) . ?
C5 H5A 0.9300 . ?
C10 H10A 0.9300 . ?
C33 H33A 0.9300 . ?
C18 C17 1.381(7) . ?
C18 H18A 0.9300 . ?
C2 C3 1.355(7) . ?
C2 H2B 0.9300 . ?
C17 C16 1.378(8) . ?
C17 H17A 0.9300 . ?
C3 C4 1.374(8) . ?
C3 H3B 0.9300 . ?
C21 C22 1.487(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C15 C16 1.361(8) . ?
C15 H15A 0.9300 . ?
C4 H4B 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C24 C23 1.359(8) . ?
C24 C25 1.367(8) . ?
C24 H24A 0.9300 . ?
C22 C23 1.389(7) . ?
C29 C30 1.383(10) . ?
C29 H29A 0.9300 . ?
C23 H23A 0.9300 . ?
C26 C25 1.374(7) . ?
C26 H26A 0.9300 . ?
C12 H12A 0.9300 . ?
C25 H25A 0.9300 . ?
C30 C31 1.366(10) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C16 H16A 0.9300 . ?
C39 C38 1.361(8) . ?
C39 H39A 0.9300 . ?
C38 C37 1.374(12) . ?
C38 H38A 0.9300 . ?
C36 C37 1.371(12) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.6213 . ?
O2W H2WB 0.8500 . ?

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
N1 Ni1 O1 91.15(14) . . ?
N1 Ni1 O2 174.09(15) . . ?
O1 Ni1 O2 94.50(12) . . ?
N1 Ni1 N2 79.92(17) . . ?
O1 Ni1 N2 169.86(14) . . ?
O2 Ni1 N2 94.59(16) . . ?
N1 Ni1 N3 95.22(15) . . ?
O1 Ni1 N3 88.57(13) . . ?
O2 Ni1 N3 86.67(13) . . ?
N2 Ni1 N3 87.47(15) . . ?
N1 Ni1 N6 95.76(14) . . ?
O1 Ni1 N6 89.90(13) . . ?
O2 Ni1 N6 82.53(13) . . ?
N2 Ni1 N6 95.74(14) . . ?
N3 Ni1 N6 168.95(14) . . ?
N14 Ni2 O6 175.08(16) . . ?
N14 Ni2 O5 90.68(16) . . ?
O6 Ni2 O5 93.82(13) . . ?
N14 Ni2 N15 81.4(2) . . ?
O6 Ni2 N15 94.13(18) . . ?
O5 Ni2 N15 172.04(17) . . ?
N14 Ni2 N11 94.95(15) . . ?
O6 Ni2 N11 87.14(13) . . ?
O5 Ni2 N11 88.99(13) . . ?
N15 Ni2 N11 91.15(15) . . ?
N14 Ni2 N3 94.19(15) . 5_656 ?
O6 Ni2 N3 83.89(13) . 5_656 ?
O5 Ni2 N3 89.18(13) . 5_656 ?
N15 Ni2 N3 91.92(15) . 5_656 ?
N11 Ni2 N3 170.70(14) . 5_656 ?
N9 Ni3 O4 177.37(15) . . ?
N9 Ni3 O3 91.95(14) . . ?
O4 Ni3 O3 90.21(13) . . ?
N9 Ni3 N10 81.47(16) . . ?
O4 Ni3 N10 96.40(15) . . ?
O3 Ni3 N10 173.25(14) . . ?
N9 Ni3 N11 93.04(14) . . ?
O4 Ni3 N11 85.43(13) . . ?
O3 Ni3 N11 90.60(13) . . ?
N10 Ni3 N11 91.26(14) . . ?
N9 Ni3 N6 93.24(15) . . ?
O4 Ni3 N6 88.29(13) . . ?
O3 Ni3 N6 89.27(13) . . ?
N10 Ni3 N6 89.58(14) . . ?
N11 Ni3 N6 173.72(14) . . ?
C19 O3 Ni3 125.4(3) . . ?
C27 O5 Ni2 126.4(3) . . ?
C1 O1 Ni1 127.1(3) . . ?
Ni2 O6 H6A 120.2 . . ?
Ni2 O6 H6B 119.9 . . ?
H6A O6 H6B 120.0 . . ?
C20 N9 C21 120.0(4) . . ?
C20 N9 Ni3 125.1(3) . . ?
C21 N9 Ni3 114.8(3) . . ?
Ni1 O2 H2A 120.0 . . ?
Ni1 O2 H2C 120.0 . . ?
H2A O2 H2C 120.0 . . ?
N5 N4 N3 178.7(5) . . ?
Ni3 O4 H4A 119.8 . . ?
Ni3 O4 H4C 120.2 . . ?
H4A O4 H4C 120.0 . . ?
C9 N2 C13 118.9(4) . . ?
C9 N2 Ni1 115.9(4) . . ?
C13 N2 Ni1 124.5(4) . . ?
N8 N7 N6 179.1(6) . . ?
C35 N15 C39 118.4(5) . . ?
C35 N15 Ni2 115.2(5) . . ?
C39 N15 Ni2 126.4(4) . . ?
O3 C19 C18 117.9(4) . . ?
O3 C19 C14 124.9(4) . . ?
C18 C19 C14 117.2(4) . . ?
C7 N1 C8 118.0(4) . . ?
C7 N1 Ni1 126.2(3) . . ?
C8 N1 Ni1 115.8(4) . . ?
N12 N11 Ni2 116.7(3) . . ?
N12 N11 Ni3 114.9(3) . . ?
Ni2 N11 Ni3 126.88(17) . . ?
C22 N10 C26 119.6(4) . . ?
C22 N10 Ni3 114.2(3) . . ?
C26 N10 Ni3 126.2(3) . . ?
N13 N12 N11 179.3(6) . . ?
N7 N6 Ni1 116.0(3) . . ?
N7 N6 Ni3 115.8(3) . . ?
Ni1 N6 Ni3 125.94(17) . . ?
O1 C1 C2 118.7(4) . . ?
O1 C1 C6 124.3(4) . . ?
C2 C1 C6 117.0(4) . . ?
N4 N3 Ni2 116.3(3) . 5_656 ?
N4 N3 Ni1 112.7(3) . . ?
Ni2 N3 Ni1 130.27(18) 5_656 . ?
C33 N14 C34 120.2(5) . . ?
C33 N14 Ni2 125.7(4) . . ?
C34 N14 Ni2 113.7(4) . . ?
N2 C13 C12 121.2(6) . . ?
N2 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C7 117.5(4) . . ?
C1 C6 C7 124.3(4) . . ?
N9 C20 C14 127.2(4) . . ?
N9 C20 H20A 116.4 . . ?
C14 C20 H20A 116.4 . . ?
C15 C14 C19 118.9(5) . . ?
C15 C14 C20 117.0(5) . . ?
C19 C14 C20 124.1(4) . . ?
O5 C27 C32 124.8(5) . . ?
O5 C27 C28 118.4(4) . . ?
C32 C27 C28 116.7(5) . . ?
N2 C9 C10 121.9(6) . . ?
N2 C9 C8 116.2(4) . . ?
C10 C9 C8 121.8(6) . . ?
N1 C7 C6 126.8(4) . . ?
N1 C7 H7A 116.6 . . ?
C6 C7 H7A 116.6 . . ?
C29 C28 C27 122.9(6) . . ?
C29 C28 H28A 118.6 . . ?
C27 C28 H28A 118.6 . . ?
C31 C32 C27 119.1(6) . . ?
C31 C32 C33 116.7(6) . . ?
C27 C32 C33 124.2(5) . . ?
C10 C11 C12 118.7(6) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N1 C8 C9 110.9(4) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
N15 C35 C36 121.6(8) . . ?
N15 C35 C34 117.1(5) . . ?
C36 C35 C34 121.3(7) . . ?
C4 C5 C6 123.1(5) . . ?
C4 C5 H5A 118.4 . . ?
C6 C5 H5A 118.4 . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
N14 C33 C32 126.8(5) . . ?
N14 C33 H33A 116.6 . . ?
C32 C33 H33A 116.6 . . ?
C17 C18 C19 121.6(5) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C3 C2 C1 122.2(5) . . ?
C3 C2 H2B 118.9 . . ?
C1 C2 H2B 118.9 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3B 119.1 . . ?
C4 C3 H3B 119.1 . . ?
N9 C21 C22 111.6(4) . . ?
N9 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N9 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C16 C15 C14 123.0(5) . . ?
C16 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
C5 C4 C3 117.9(5) . . ?
C5 C4 H4B 121.1 . . ?
C3 C4 H4B 121.1 . . ?
N14 C34 C35 112.1(5) . . ?
N14 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
N14 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C23 C24 C25 118.6(5) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
N10 C22 C23 120.3(5) . . ?
N10 C22 C21 117.8(4) . . ?
C23 C22 C21 121.9(5) . . ?
C28 C29 C30 120.0(7) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
N10 C26 C25 121.4(6) . . ?
N10 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C31 C30 C29 118.8(6) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
C30 C31 C32 122.5(7) . . ?
C30 C31 H31A 118.7 . . ?
C32 C31 H31A 118.7 . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
N15 C39 C38 123.4(7) . . ?
N15 C39 H39A 118.3 . . ?
C38 C39 H39A 118.3 . . ?
C39 C38 C37 118.4(8) . . ?
C39 C38 H38A 120.8 . . ?
C37 C38 H38A 120.8 . . ?
C37 C36 C35 118.8(9) . . ?
C37 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C36 C37 C38 119.4(8) . . ?
C36 C37 H37A 120.3 . . ?
C38 C37 H37A 120.3 . . ?
H1WA O1W H1WB 109.9 . . ?
H2WA O2W H2WB 140.7 . . ?

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
N9 Ni3 O3 C19 12.7(3) . . . . ?
O4 Ni3 O3 C19 -165.8(3) . . . . ?
N11 Ni3 O3 C19 -80.3(3) . . . . ?
N6 Ni3 O3 C19 106.0(3) . . . . ?
N14 Ni2 O5 C27 -9.7(3) . . . . ?
O6 Ni2 O5 C27 168.3(3) . . . . ?
N11 Ni2 O5 C27 -104.7(3) . . . . ?
N3 Ni2 O5 C27 84.4(3) 5_656 . . . ?
N1 Ni1 O1 C1 -2.0(3) . . . . ?
O2 Ni1 O1 C1 176.3(3) . . . . ?
N2 Ni1 O1 C1 -30.1(9) . . . . ?
N3 Ni1 O1 C1 -97.2(3) . . . . ?
N6 Ni1 O1 C1 93.8(3) . . . . ?
O3 Ni3 N9 C20 -9.0(4) . . . . ?
N10 Ni3 N9 C20 172.5(4) . . . . ?
N11 Ni3 N9 C20 81.7(4) . . . . ?
N6 Ni3 N9 C20 -98.4(4) . . . . ?
O3 Ni3 N9 C21 174.6(3) . . . . ?
N10 Ni3 N9 C21 -3.9(3) . . . . ?
N11 Ni3 N9 C21 -94.7(3) . . . . ?
N6 Ni3 N9 C21 85.2(3) . . . . ?
N1 Ni1 N2 C9 -0.5(3) . . . . ?
O1 Ni1 N2 C9 28.2(10) . . . . ?
O2 Ni1 N2 C9 -178.3(3) . . . . ?
N3 Ni1 N2 C9 95.3(3) . . . . ?
N6 Ni1 N2 C9 -95.3(3) . . . . ?
N1 Ni1 N2 C13 -171.2(4) . . . . ?
O1 Ni1 N2 C13 -142.6(7) . . . . ?
O2 Ni1 N2 C13 11.0(4) . . . . ?
N3 Ni1 N2 C13 -75.5(4) . . . . ?
N6 Ni1 N2 C13 93.9(4) . . . . ?
N14 Ni2 N15 C35 -2.2(4) . . . . ?
O6 Ni2 N15 C35 179.9(4) . . . . ?
N11 Ni2 N15 C35 92.7(4) . . . . ?
N3 Ni2 N15 C35 -96.1(4) 5_656 . . . ?
N14 Ni2 N15 C39 178.5(4) . . . . ?
O6 Ni2 N15 C39 0.6(4) . . . . ?
N11 Ni2 N15 C39 -86.6(4) . . . . ?
N3 Ni2 N15 C39 84.6(4) 5_656 . . . ?
Ni3 O3 C19 C18 170.2(3) . . . . ?
Ni3 O3 C19 C14 -11.4(6) . . . . ?
O1 Ni1 N1 C7 -1.4(4) . . . . ?
N2 Ni1 N1 C7 173.7(4) . . . . ?
N3 Ni1 N1 C7 87.2(4) . . . . ?
N6 Ni1 N1 C7 -91.4(4) . . . . ?
O1 Ni1 N1 C8 178.3(4) . . . . ?
N2 Ni1 N1 C8 -6.5(4) . . . . ?
N3 Ni1 N1 C8 -93.0(4) . . . . ?
N6 Ni1 N1 C8 88.3(4) . . . . ?
N14 Ni2 N11 N12 13.5(4) . . . . ?
O6 Ni2 N11 N12 -162.1(4) . . . . ?
O5 Ni2 N11 N12 104.1(4) . . . . ?
N15 Ni2 N11 N12 -68.0(4) . . . . ?
N14 Ni2 N11 Ni3 -151.2(2) . . . . ?
O6 Ni2 N11 Ni3 33.2(2) . . . . ?
O5 Ni2 N11 Ni3 -60.6(2) . . . . ?
N15 Ni2 N11 Ni3 127.3(2) . . . . ?
N9 Ni3 N11 N12 47.6(4) . . . . ?
O4 Ni3 N11 N12 -130.3(4) . . . . ?
O3 Ni3 N11 N12 139.6(3) . . . . ?
N10 Ni3 N11 N12 -34.0(4) . . . . ?
N9 Ni3 N11 Ni2 -147.5(2) . . . . ?
O4 Ni3 N11 Ni2 34.7(2) . . . . ?
O3 Ni3 N11 Ni2 -55.5(2) . . . . ?
N10 Ni3 N11 Ni2 131.0(2) . . . . ?
N9 Ni3 N10 C22 2.8(3) . . . . ?
O4 Ni3 N10 C22 -178.7(3) . . . . ?
N11 Ni3 N10 C22 95.7(3) . . . . ?
N6 Ni3 N10 C22 -90.5(3) . . . . ?
N9 Ni3 N10 C26 -177.8(4) . . . . ?
O4 Ni3 N10 C26 0.6(4) . . . . ?
N11 Ni3 N10 C26 -84.9(4) . . . . ?
N6 Ni3 N10 C26 88.9(4) . . . . ?
N1 Ni1 N6 N7 -58.9(4) . . . . ?
O1 Ni1 N6 N7 -150.0(3) . . . . ?
O2 Ni1 N6 N7 115.4(3) . . . . ?
N2 Ni1 N6 N7 21.5(4) . . . . ?
N3 Ni1 N6 N7 127.9(7) . . . . ?
N1 Ni1 N6 Ni3 138.9(2) . . . . ?
O1 Ni1 N6 Ni3 47.7(2) . . . . ?
O2 Ni1 N6 Ni3 -46.8(2) . . . . ?
N2 Ni1 N6 Ni3 -140.7(2) . . . . ?
N3 Ni1 N6 Ni3 -34.3(9) . . . . ?
N9 Ni3 N6 N7 -4.3(3) . . . . ?
O4 Ni3 N6 N7 173.6(3) . . . . ?
O3 Ni3 N6 N7 -96.2(3) . . . . ?
N10 Ni3 N6 N7 77.1(3) . . . . ?
N9 Ni3 N6 Ni1 158.0(2) . . . . ?
O4 Ni3 N6 Ni1 -24.2(2) . . . . ?
O3 Ni3 N6 Ni1 66.0(2) . . . . ?
N10 Ni3 N6 Ni1 -120.6(2) . . . . ?
Ni1 O1 C1 C2 -175.4(3) . . . . ?
Ni1 O1 C1 C6 3.8(6) . . . . ?
N1 Ni1 N3 N4 42.2(4) . . . . ?
O1 Ni1 N3 N4 133.2(3) . . . . ?
O2 Ni1 N3 N4 -132.2(3) . . . . ?
N2 Ni1 N3 N4 -37.4(3) . . . . ?
N6 Ni1 N3 N4 -144.6(7) . . . . ?
N1 Ni1 N3 Ni2 -148.6(3) . . . 5_656 ?
O1 Ni1 N3 Ni2 -57.6(2) . . . 5_656 ?
O2 Ni1 N3 Ni2 37.0(2) . . . 5_656 ?
N2 Ni1 N3 Ni2 131.8(3) . . . 5_656 ?
N6 Ni1 N3 Ni2 24.6(9) . . . 5_656 ?
O5 Ni2 N14 C33 12.7(4) . . . . ?
N15 Ni2 N14 C33 -167.8(5) . . . . ?
N11 Ni2 N14 C33 101.7(4) . . . . ?
N3 Ni2 N14 C33 -76.5(4) 5_656 . . . ?
O5 Ni2 N14 C34 -173.9(4) . . . . ?
N15 Ni2 N14 C34 5.6(4) . . . . ?
N11 Ni2 N14 C34 -84.8(4) . . . . ?
N3 Ni2 N14 C34 96.9(4) 5_656 . . . ?
C9 N2 C13 C12 2.4(7) . . . . ?
Ni1 N2 C13 C12 172.9(4) . . . . ?
O1 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
O1 C1 C6 C7 -2.1(7) . . . . ?
C2 C1 C6 C7 177.1(4) . . . . ?
C21 N9 C20 C14 179.9(5) . . . . ?
Ni3 N9 C20 C14 3.7(7) . . . . ?
O3 C19 C14 C15 -175.7(4) . . . . ?
C18 C19 C14 C15 2.7(7) . . . . ?
O3 C19 C14 C20 2.1(7) . . . . ?
C18 C19 C14 C20 -179.5(4) . . . . ?
N9 C20 C14 C15 -180.0(5) . . . . ?
N9 C20 C14 C19 2.2(8) . . . . ?
Ni2 O5 C27 C32 3.7(6) . . . . ?
Ni2 O5 C27 C28 -175.0(3) . . . . ?
C13 N2 C9 C10 -1.8(7) . . . . ?
Ni1 N2 C9 C10 -173.1(4) . . . . ?
C13 N2 C9 C8 178.5(5) . . . . ?
Ni1 N2 C9 C8 7.2(6) . . . . ?
C8 N1 C7 C6 -176.5(5) . . . . ?
Ni1 N1 C7 C6 3.3(7) . . . . ?
C5 C6 C7 N1 176.1(5) . . . . ?
C1 C6 C7 N1 -1.7(8) . . . . ?
O5 C27 C28 C29 -179.8(5) . . . . ?
C32 C27 C28 C29 1.4(8) . . . . ?
O5 C27 C32 C31 -178.6(5) . . . . ?
C28 C27 C32 C31 0.2(7) . . . . ?
O5 C27 C32 C33 4.1(8) . . . . ?
C28 C27 C32 C33 -177.2(5) . . . . ?
C7 N1 C8 C9 -168.6(5) . . . . ?
Ni1 N1 C8 C9 11.6(6) . . . . ?
N2 C9 C8 N1 -12.1(7) . . . . ?
C10 C9 C8 N1 168.2(5) . . . . ?
C39 N15 C35 C36 -0.7(8) . . . . ?
Ni2 N15 C35 C36 179.9(5) . . . . ?
C39 N15 C35 C34 177.6(5) . . . . ?
Ni2 N15 C35 C34 -1.8(6) . . . . ?
C1 C6 C5 C4 1.1(7) . . . . ?
C7 C6 C5 C4 -176.9(5) . . . . ?
C12 C11 C10 C9 0.3(9) . . . . ?
N2 C9 C10 C11 0.5(9) . . . . ?
C8 C9 C10 C11 -179.8(6) . . . . ?
C34 N14 C33 C32 177.0(5) . . . . ?
Ni2 N14 C33 C32 -10.0(8) . . . . ?
C31 C32 C33 N14 -178.1(5) . . . . ?
C27 C32 C33 N14 -0.7(8) . . . . ?
O3 C19 C18 C17 176.9(5) . . . . ?
C14 C19 C18 C17 -1.6(7) . . . . ?
O1 C1 C2 C3 179.2(5) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C19 C18 C17 C16 -0.8(9) . . . . ?
C1 C2 C3 C4 0.5(9) . . . . ?
C20 N9 C21 C22 -172.4(4) . . . . ?
Ni3 N9 C21 C22 4.2(5) . . . . ?
C19 C14 C15 C16 -1.6(9) . . . . ?
C20 C14 C15 C16 -179.5(6) . . . . ?
C6 C5 C4 C3 -0.6(8) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C33 N14 C34 C35 165.9(5) . . . . ?
Ni2 N14 C34 C35 -7.9(6) . . . . ?
N15 C35 C34 N14 6.3(7) . . . . ?
C36 C35 C34 N14 -175.3(6) . . . . ?
C26 N10 C22 C23 0.1(7) . . . . ?
Ni3 N10 C22 C23 179.5(4) . . . . ?
C26 N10 C22 C21 179.3(4) . . . . ?
Ni3 N10 C22 C21 -1.3(6) . . . . ?
N9 C21 C22 N10 -1.9(7) . . . . ?
N9 C21 C22 C23 177.3(5) . . . . ?
C27 C28 C29 C30 -2.5(10) . . . . ?
C25 C24 C23 C22 1.4(9) . . . . ?
N10 C22 C23 C24 -0.6(8) . . . . ?
C21 C22 C23 C24 -179.8(5) . . . . ?
C22 N10 C26 C25 -0.4(7) . . . . ?
Ni3 N10 C26 C25 -179.7(4) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
N2 C13 C12 C11 -1.6(8) . . . . ?
C23 C24 C25 C26 -1.6(9) . . . . ?
N10 C26 C25 C24 1.2(8) . . . . ?
C28 C29 C30 C31 1.9(11) . . . . ?
C29 C30 C31 C32 -0.4(11) . . . . ?
C27 C32 C31 C30 -0.6(9) . . . . ?
C33 C32 C31 C30 176.9(6) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C18 C17 C16 C15 2.0(10) . . . . ?
C35 N15 C39 C38 1.1(8) . . . . ?
Ni2 N15 C39 C38 -179.7(4) . . . . ?
N15 C39 C38 C37 -0.7(10) . . . . ?
N15 C35 C36 C37 0.1(11) . . . . ?
C34 C35 C36 C37 -178.2(8) . . . . ?
C35 C36 C37 C38 0.3(14) . . . . ?
C39 C38 C37 C36 0.0(13) . . . . ?

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
O6 H6A O3 0.85 1.83 2.671(4) 170.2 .
O2 H2A O3 0.85 1.95 2.779(4) 166.3 .
O4 H4A O1 0.85 1.78 2.610(4) 166.5 .
O4 H4C O5 0.85 1.85 2.689(4) 170.6 .
O6 H6B O1 0.85 1.85 2.685(4) 166.4 5_656
O2 H2C O5 0.85 1.85 2.679(4) 165.9 5_656

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.074