# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Zuo-Xi Li'
_publ_contact_author_email       lizuoxi@sohu.com
_publ_author_name                'Zuo-Xi Li'

data_1
_database_code_depnum_ccdc_archive 'CCDC 848292'
#TrackingRef '- crystallographic data.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H40 N12 Ni2 O13'
_chemical_formula_weight         1182.40

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/c

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

_cell_length_a                   7.8961(16)
_cell_length_b                   18.240(4)
_cell_length_c                   17.618(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.23(3)
_cell_angle_gamma                90.00
_cell_volume                     2522.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19880
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   CrystalClear

_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       \w
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21460
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4449
_reflns_number_gt                3580
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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.
;

_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^)+(0.0268P)^2^+2.9423P] 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         4449
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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 0.29884(5) 0.24466(2) 0.25961(2) 0.02114(12) Uani 1 1 d . . .
N1 N 0.1118(3) 0.18529(15) 0.30814(15) 0.0286(6) Uani 1 1 d . . .
N2 N 0.0033(3) 0.10440(15) 0.38298(16) 0.0341(7) Uani 1 1 d . . .
N3 N 0.3940(3) 0.14501(15) 0.22525(15) 0.0309(7) Uani 1 1 d . . .
N4 N 0.4617(4) 0.06132(15) 0.14354(16) 0.0340(7) Uani 1 1 d . . .
N5 N 0.2046(3) 0.34246(14) 0.29930(14) 0.0256(6) Uani 1 1 d . . .
N6 N 0.0926(3) 0.42534(14) 0.37047(14) 0.0288(6) Uani 1 1 d . . .
O1 O 0.4493(3) 0.23155(12) 0.36554(11) 0.0294(5) Uani 1 1 d . . .
O2 O 0.6918(3) 0.28738(16) 0.34633(12) 0.0446(7) Uani 1 1 d . . .
H2A H 0.6437 0.2911 0.3028 0.067 Uiso 1 1 calc R . .
O3 O 0.4156(3) 0.11559(15) 0.63431(14) 0.0488(7) Uani 1 1 d . . .
O4 O 0.5125(3) 0.20416(13) 0.71577(11) 0.0322(6) Uani 1 1 d . . .
O5 O 1.1330(3) 0.24318(13) 0.66399(11) 0.0341(6) Uani 1 1 d . . .
O6 O 1.1923(3) 0.26099(12) 0.54344(12) 0.0305(5) Uani 1 1 d . . .
C1 C 0.1356(4) 0.1490(2) 0.37249(19) 0.0364(9) Uani 1 1 d . . .
H1 H 0.2327 0.1533 0.4071 0.044 Uiso 1 1 calc R . .
C2 C -0.0461(4) 0.1636(2) 0.2756(2) 0.0441(10) Uani 1 1 d . . .
H2 H -0.0990 0.1809 0.2293 0.053 Uiso 1 1 calc R . .
C3 C -0.1132(5) 0.1140(2) 0.3200(2) 0.0504(11) Uani 1 1 d . . .
H3 H -0.2181 0.0907 0.3100 0.060 Uiso 1 1 calc R . .
C4 C -0.0020(4) 0.05220(19) 0.4432(2) 0.0352(8) Uani 1 1 d . . .
C5 C -0.1041(5) -0.0090(2) 0.4321(2) 0.0475(10) Uani 1 1 d . . .
H5 H -0.1743 -0.0148 0.3866 0.057 Uiso 1 1 calc R . .
C6 C 0.1018(5) 0.0617(2) 0.5113(2) 0.0481(10) Uani 1 1 d . . .
H6 H 0.1695 0.1033 0.5189 0.058 Uiso 1 1 calc R . .
C7 C 0.4154(4) 0.13197(18) 0.15342(19) 0.0318(8) Uani 1 1 d . . .
H7 H 0.4006 0.1666 0.1146 0.038 Uiso 1 1 calc R . .
C8 C 0.4275(5) 0.0796(2) 0.2630(2) 0.0400(9) Uani 1 1 d . . .
H8 H 0.4219 0.0724 0.3149 0.048 Uiso 1 1 calc R . .
C9 C 0.4696(5) 0.0273(2) 0.2139(2) 0.0401(9) Uani 1 1 d . . .
H9 H 0.4979 -0.0213 0.2251 0.048 Uiso 1 1 calc R . .
C10 C 0.4844(4) 0.02924(18) 0.07089(19) 0.0316(8) Uani 1 1 d . . .
C11 C 0.4324(5) -0.04197(19) 0.0549(2) 0.0392(9) Uani 1 1 d . . .
H11 H 0.3882 -0.0702 0.0921 0.047 Uiso 1 1 calc R . .
C12 C 0.5536(4) 0.07103(19) 0.0168(2) 0.0386(9) Uani 1 1 d . . .
H12 H 0.5906 0.1185 0.0284 0.046 Uiso 1 1 calc R . .
C13 C 0.1804(4) 0.36155(17) 0.36922(18) 0.0274(7) Uani 1 1 d . . .
H13 H 0.2188 0.3346 0.4125 0.033 Uiso 1 1 calc R . .
C14 C 0.1276(5) 0.3957(2) 0.2529(2) 0.0455(10) Uani 1 1 d . . .
H14 H 0.1244 0.3966 0.2000 0.055 Uiso 1 1 calc R . .
C15 C 0.0570(6) 0.4465(2) 0.2953(2) 0.0494(11) Uani 1 1 d . . .
H15 H -0.0039 0.4878 0.2773 0.059 Uiso 1 1 calc R . .
C16 C 0.0456(4) 0.46305(17) 0.43661(17) 0.0260(7) Uani 1 1 d . . .
C17 C 0.0526(4) 0.42753(18) 0.50579(19) 0.0339(8) Uani 1 1 d . . .
H17 H 0.0878 0.3789 0.5098 0.041 Uiso 1 1 calc R . .
C18 C -0.0074(4) 0.53578(18) 0.43053(19) 0.0347(8) Uani 1 1 d . . .
H18 H -0.0124 0.5598 0.3838 0.042 Uiso 1 1 calc R . .
C19 C 0.6702(4) 0.23433(17) 0.46796(16) 0.0218(7) Uani 1 1 d . . .
C20 C 0.5642(4) 0.20740(17) 0.51992(16) 0.0241(7) Uani 1 1 d . . .
H20 H 0.4506 0.1973 0.5037 0.029 Uiso 1 1 calc R . .
C21 C 0.6268(4) 0.19542(17) 0.59591(16) 0.0224(7) Uani 1 1 d . . .
C22 C 0.7980(4) 0.20897(17) 0.61829(17) 0.0239(7) Uani 1 1 d . . .
H22 H 0.8405 0.2019 0.6691 0.029 Uiso 1 1 calc R . .
C23 C 0.9080(4) 0.23291(16) 0.56643(16) 0.0204(7) Uani 1 1 d . . .
C24 C 0.8426(4) 0.24615(17) 0.49102(15) 0.0219(6) Uani 1 1 d . . .
H24 H 0.9139 0.2629 0.4561 0.026 Uiso 1 1 calc R . .
C25 C 0.5950(4) 0.25062(17) 0.38840(16) 0.0221(7) Uani 1 1 d . . .
C26 C 0.5080(4) 0.16823(19) 0.65212(17) 0.0286(8) Uani 1 1 d . . .
C27 C 1.0954(4) 0.24676(17) 0.59239(16) 0.0229(7) Uani 1 1 d . . .
O1W O 0.5336(11) 0.9898(5) 0.5581(5) 0.135(4) Uani 0.50 1 d P . .
H1A H 0.6273 1.0079 0.5780 0.202 Uiso 0.50 1 d PR . .
H1B H 0.5226 0.9545 0.5265 0.202 Uiso 0.50 1 d PR . .

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 0.0165(2) 0.0324(2) 0.01386(19) -0.00614(18) -0.00157(14) 0.00406(18)
N1 0.0217(14) 0.0366(16) 0.0272(15) -0.0062(13) 0.0009(12) -0.0033(12)
N2 0.0304(16) 0.0382(17) 0.0341(17) -0.0066(14) 0.0046(13) -0.0130(14)
N3 0.0285(15) 0.0378(17) 0.0257(15) -0.0086(13) -0.0001(12) 0.0096(13)
N4 0.0374(17) 0.0321(16) 0.0326(17) -0.0089(13) 0.0043(13) 0.0053(13)
N5 0.0254(14) 0.0310(15) 0.0210(14) -0.0067(12) 0.0045(11) 0.0034(12)
N6 0.0358(16) 0.0313(15) 0.0202(14) -0.0050(12) 0.0071(12) 0.0071(13)
O1 0.0192(12) 0.0504(15) 0.0171(11) 0.0020(10) -0.0054(9) -0.0039(10)
O2 0.0308(13) 0.0829(19) 0.0184(12) 0.0170(13) -0.0048(10) -0.0184(13)
O3 0.0491(16) 0.0607(17) 0.0383(15) -0.0094(13) 0.0127(13) -0.0312(14)
O4 0.0210(12) 0.0604(16) 0.0148(11) -0.0061(11) 0.0005(9) -0.0027(11)
O5 0.0220(11) 0.0567(16) 0.0211(11) 0.0104(11) -0.0086(9) -0.0112(11)
O6 0.0185(11) 0.0468(14) 0.0261(11) 0.0047(11) 0.0026(9) -0.0033(10)
C1 0.0301(19) 0.050(2) 0.028(2) -0.0061(17) 0.0012(15) -0.0143(17)
C2 0.032(2) 0.047(2) 0.050(2) 0.0055(19) -0.0115(18) -0.0059(18)
C3 0.031(2) 0.051(2) 0.065(3) 0.007(2) -0.012(2) -0.0172(19)
C4 0.032(2) 0.040(2) 0.035(2) -0.0055(17) 0.0075(16) -0.0113(17)
C5 0.051(2) 0.057(3) 0.033(2) -0.0038(19) -0.0022(18) -0.025(2)
C6 0.050(2) 0.051(2) 0.043(2) -0.006(2) 0.0035(19) -0.028(2)
C7 0.0332(19) 0.0327(19) 0.0296(19) -0.0077(15) 0.0030(15) 0.0093(16)
C8 0.047(2) 0.046(2) 0.0269(19) -0.0006(17) 0.0013(17) 0.0109(18)
C9 0.051(2) 0.033(2) 0.035(2) 0.0013(17) 0.0025(18) 0.0111(18)
C10 0.0289(19) 0.0341(19) 0.0327(19) -0.0094(16) 0.0070(15) 0.0090(15)
C11 0.047(2) 0.034(2) 0.039(2) -0.0044(17) 0.0166(18) 0.0017(17)
C12 0.043(2) 0.0287(19) 0.045(2) -0.0135(17) 0.0114(18) -0.0010(16)
C13 0.0289(18) 0.0305(18) 0.0221(17) -0.0079(14) 0.0003(14) 0.0068(15)
C14 0.072(3) 0.043(2) 0.0246(19) 0.0002(17) 0.0172(19) 0.017(2)
C15 0.081(3) 0.040(2) 0.029(2) 0.0033(17) 0.012(2) 0.025(2)
C16 0.0268(18) 0.0290(18) 0.0231(17) -0.0060(14) 0.0075(14) 0.0028(14)
C17 0.047(2) 0.0248(18) 0.0307(19) -0.0046(15) 0.0086(17) 0.0081(16)
C18 0.045(2) 0.035(2) 0.0250(18) -0.0005(15) 0.0079(16) 0.0093(17)
C19 0.0205(15) 0.0304(18) 0.0141(14) -0.0032(13) 0.0006(12) 0.0001(13)
C20 0.0146(15) 0.0366(19) 0.0205(16) -0.0045(14) -0.0002(13) -0.0030(14)
C21 0.0195(16) 0.0327(18) 0.0150(15) -0.0035(13) 0.0027(12) -0.0033(13)
C22 0.0211(16) 0.0348(18) 0.0148(15) -0.0006(14) -0.0028(13) -0.0026(14)
C23 0.0159(15) 0.0273(17) 0.0171(15) -0.0004(13) -0.0018(12) -0.0028(12)
C24 0.0179(15) 0.0327(17) 0.0149(14) 0.0004(14) 0.0000(11) -0.0014(14)
C25 0.0194(16) 0.0308(17) 0.0160(14) -0.0029(14) 0.0015(12) 0.0028(15)
C26 0.0192(17) 0.048(2) 0.0176(17) 0.0034(15) -0.0021(13) -0.0032(16)
C27 0.0203(15) 0.0263(17) 0.0211(15) 0.0051(14) -0.0028(13) -0.0009(14)
O1W 0.119(7) 0.103(6) 0.191(9) 0.020(7) 0.056(7) 0.058(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
Ni1 O5 2.030(2) 4_465 ?
Ni1 N3 2.082(3) . ?
Ni1 N5 2.083(3) . ?
Ni1 N1 2.088(3) . ?
Ni1 O1 2.114(2) . ?
Ni1 O4 2.144(2) 4_565 ?
N1 C1 1.309(4) . ?
N1 C2 1.373(4) . ?
N2 C1 1.352(4) . ?
N2 C3 1.374(4) . ?
N2 C4 1.430(4) . ?
N3 C7 1.316(4) . ?
N3 C8 1.377(4) . ?
N4 C7 1.356(4) . ?
N4 C9 1.381(4) . ?
N4 C10 1.436(4) . ?
N5 C13 1.314(4) . ?
N5 C14 1.368(4) . ?
N6 C13 1.356(4) . ?
N6 C15 1.379(4) . ?
N6 C16 1.436(4) . ?
O1 C25 1.227(3) . ?
O2 C25 1.306(4) . ?
O2 H2A 0.8200 . ?
O3 C26 1.226(4) . ?
O4 C26 1.296(4) . ?
O4 Ni1 2.144(2) 4_566 ?
O5 C27 1.266(3) . ?
O5 Ni1 2.030(2) 4_666 ?
O6 C27 1.241(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 C6 1.388(5) . ?
C5 C6 1.384(5) 3_556 ?
C5 H5 0.9300 . ?
C6 C5 1.384(5) 3_556 ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.354(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C12 1.379(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.386(5) 3_655 ?
C11 H11 0.9300 . ?
C12 C11 1.386(5) 3_655 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.348(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.376(4) . ?
C16 C18 1.392(4) . ?
C17 C18 1.386(4) 3_566 ?
C17 H17 0.9300 . ?
C18 C17 1.386(4) 3_566 ?
C18 H18 0.9300 . ?
C19 C24 1.394(4) . ?
C19 C20 1.395(4) . ?
C19 C25 1.492(4) . ?
C20 C21 1.393(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(4) . ?
C21 C26 1.519(4) . ?
C22 C23 1.397(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(4) . ?
C23 C27 1.522(4) . ?
C24 H24 0.9300 . ?
O1W H1A 0.8500 . ?
O1W H1B 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
O5 Ni1 N3 94.29(10) 4_465 . ?
O5 Ni1 N5 87.90(9) 4_465 . ?
N3 Ni1 N5 177.26(10) . . ?
O5 Ni1 N1 88.59(10) 4_465 . ?
N3 Ni1 N1 87.70(11) . . ?
N5 Ni1 N1 90.70(10) . . ?
O5 Ni1 O1 174.08(8) 4_465 . ?
N3 Ni1 O1 88.39(10) . . ?
N5 Ni1 O1 89.28(9) . . ?
N1 Ni1 O1 86.23(9) . . ?
O5 Ni1 O4 96.62(9) 4_465 4_565 ?
N3 Ni1 O4 87.27(10) . 4_565 ?
N5 Ni1 O4 94.13(10) . 4_565 ?
N1 Ni1 O4 173.01(10) . 4_565 ?
O1 Ni1 O4 88.77(8) . 4_565 ?
C1 N1 C2 104.8(3) . . ?
C1 N1 Ni1 125.2(2) . . ?
C2 N1 Ni1 129.0(2) . . ?
C1 N2 C3 105.8(3) . . ?
C1 N2 C4 125.9(3) . . ?
C3 N2 C4 127.9(3) . . ?
C7 N3 C8 105.6(3) . . ?
C7 N3 Ni1 121.7(2) . . ?
C8 N3 Ni1 132.2(2) . . ?
C7 N4 C9 107.4(3) . . ?
C7 N4 C10 124.3(3) . . ?
C9 N4 C10 128.2(3) . . ?
C13 N5 C14 105.8(3) . . ?
C13 N5 Ni1 129.5(2) . . ?
C14 N5 Ni1 124.0(2) . . ?
C13 N6 C15 106.0(3) . . ?
C13 N6 C16 127.0(3) . . ?
C15 N6 C16 127.0(3) . . ?
C25 O1 Ni1 132.4(2) . . ?
C25 O2 H2A 109.5 . . ?
C26 O4 Ni1 125.66(19) . 4_566 ?
C27 O5 Ni1 151.8(2) . 4_666 ?
N1 C1 N2 112.5(3) . . ?
N1 C1 H1 123.8 . . ?
N2 C1 H1 123.8 . . ?
C3 C2 N1 110.4(3) . . ?
C3 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
C2 C3 N2 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C6 120.4(3) . . ?
C5 C4 N2 119.8(3) . . ?
C6 C4 N2 119.8(3) . . ?
C4 C5 C6 119.8(3) . 3_556 ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 3_556 . ?
C5 C6 C4 119.8(3) 3_556 . ?
C5 C6 H6 120.1 3_556 . ?
C4 C6 H6 120.1 . . ?
N3 C7 N4 111.1(3) . . ?
N3 C7 H7 124.5 . . ?
N4 C7 H7 124.5 . . ?
C9 C8 N3 110.5(3) . . ?
C9 C8 H8 124.8 . . ?
N3 C8 H8 124.8 . . ?
C8 C9 N4 105.4(3) . . ?
C8 C9 H9 127.3 . . ?
N4 C9 H9 127.3 . . ?
C12 C10 C11 120.7(3) . . ?
C12 C10 N4 119.2(3) . . ?
C11 C10 N4 120.1(3) . . ?
C10 C11 C12 119.6(3) . 3_655 ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 3_655 . ?
C10 C12 C11 119.7(3) . 3_655 ?
C10 C12 H12 120.1 . . ?
C11 C12 H12 120.1 3_655 . ?
N5 C13 N6 111.7(3) . . ?
N5 C13 H13 124.2 . . ?
N6 C13 H13 124.2 . . ?
C15 C14 N5 109.9(3) . . ?
C15 C14 H14 125.0 . . ?
N5 C14 H14 125.0 . . ?
C14 C15 N6 106.6(3) . . ?
C14 C15 H15 126.7 . . ?
N6 C15 H15 126.7 . . ?
C17 C16 C18 120.0(3) . . ?
C17 C16 N6 120.3(3) . . ?
C18 C16 N6 119.7(3) . . ?
C16 C17 C18 120.0(3) . 3_566 ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 3_566 . ?
C17 C18 C16 120.0(3) 3_566 . ?
C17 C18 H18 120.0 3_566 . ?
C16 C18 H18 120.0 . . ?
C24 C19 C20 120.0(3) . . ?
C24 C19 C25 121.3(3) . . ?
C20 C19 C25 118.7(3) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 C26 121.6(3) . . ?
C20 C21 C26 119.8(3) . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 C27 120.4(3) . . ?
C22 C23 C27 120.6(2) . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O1 C25 O2 123.0(3) . . ?
O1 C25 C19 121.0(3) . . ?
O2 C25 C19 115.9(2) . . ?
O3 C26 O4 125.3(3) . . ?
O3 C26 C21 118.8(3) . . ?
O4 C26 C21 116.0(3) . . ?
O6 C27 O5 127.4(3) . . ?
O6 C27 C23 118.6(2) . . ?
O5 C27 C23 114.0(3) . . ?
H1A O1W H1B 126.0 . . ?

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
O5 Ni1 N1 C1 170.9(3) 4_465 . . . ?
N3 Ni1 N1 C1 76.6(3) . . . . ?
N5 Ni1 N1 C1 -101.2(3) . . . . ?
O1 Ni1 N1 C1 -12.0(3) . . . . ?
O4 Ni1 N1 C1 32.6(9) 4_565 . . . ?
O5 Ni1 N1 C2 4.9(3) 4_465 . . . ?
N3 Ni1 N1 C2 -89.5(3) . . . . ?
N5 Ni1 N1 C2 92.8(3) . . . . ?
O1 Ni1 N1 C2 -178.0(3) . . . . ?
O4 Ni1 N1 C2 -133.5(7) 4_565 . . . ?
O5 Ni1 N3 C7 36.9(3) 4_465 . . . ?
N5 Ni1 N3 C7 180(100) . . . . ?
N1 Ni1 N3 C7 125.3(3) . . . . ?
O1 Ni1 N3 C7 -148.4(3) . . . . ?
O4 Ni1 N3 C7 -59.6(3) 4_565 . . . ?
O5 Ni1 N3 C8 -134.5(3) 4_465 . . . ?
N5 Ni1 N3 C8 8(2) . . . . ?
N1 Ni1 N3 C8 -46.1(3) . . . . ?
O1 Ni1 N3 C8 40.2(3) . . . . ?
O4 Ni1 N3 C8 129.1(3) 4_565 . . . ?
O5 Ni1 N5 C13 144.2(3) 4_465 . . . ?
N3 Ni1 N5 C13 1(2) . . . . ?
N1 Ni1 N5 C13 55.7(3) . . . . ?
O1 Ni1 N5 C13 -30.6(3) . . . . ?
O4 Ni1 N5 C13 -119.3(3) 4_565 . . . ?
O5 Ni1 N5 C14 -23.9(3) 4_465 . . . ?
N3 Ni1 N5 C14 -167(2) . . . . ?
N1 Ni1 N5 C14 -112.5(3) . . . . ?
O1 Ni1 N5 C14 161.3(3) . . . . ?
O4 Ni1 N5 C14 72.5(3) 4_565 . . . ?
O5 Ni1 O1 C25 -152.5(8) 4_465 . . . ?
N3 Ni1 O1 C25 90.5(3) . . . . ?
N5 Ni1 O1 C25 -90.9(3) . . . . ?
N1 Ni1 O1 C25 178.3(3) . . . . ?
O4 Ni1 O1 C25 3.2(3) 4_565 . . . ?
C2 N1 C1 N2 0.8(4) . . . . ?
Ni1 N1 C1 N2 -168.0(2) . . . . ?
C3 N2 C1 N1 -0.3(4) . . . . ?
C4 N2 C1 N1 173.0(3) . . . . ?
C1 N1 C2 C3 -1.0(4) . . . . ?
Ni1 N1 C2 C3 167.2(3) . . . . ?
N1 C2 C3 N2 0.8(5) . . . . ?
C1 N2 C3 C2 -0.3(4) . . . . ?
C4 N2 C3 C2 -173.5(3) . . . . ?
C1 N2 C4 C5 -152.7(4) . . . . ?
C3 N2 C4 C5 19.2(6) . . . . ?
C1 N2 C4 C6 24.3(5) . . . . ?
C3 N2 C4 C6 -163.8(4) . . . . ?
C6 C4 C5 C6 -0.7(7) . . . 3_556 ?
N2 C4 C5 C6 176.2(3) . . . 3_556 ?
C5 C4 C6 C5 0.7(7) . . . 3_556 ?
N2 C4 C6 C5 -176.2(3) . . . 3_556 ?
C8 N3 C7 N4 -0.3(4) . . . . ?
Ni1 N3 C7 N4 -173.7(2) . . . . ?
C9 N4 C7 N3 0.2(4) . . . . ?
C10 N4 C7 N3 176.1(3) . . . . ?
C7 N3 C8 C9 0.2(4) . . . . ?
Ni1 N3 C8 C9 172.6(2) . . . . ?
N3 C8 C9 N4 -0.1(4) . . . . ?
C7 N4 C9 C8 -0.1(4) . . . . ?
C10 N4 C9 C8 -175.7(3) . . . . ?
C7 N4 C10 C12 36.6(5) . . . . ?
C9 N4 C10 C12 -148.4(4) . . . . ?
C7 N4 C10 C11 -141.4(4) . . . . ?
C9 N4 C10 C11 33.6(5) . . . . ?
C12 C10 C11 C12 -1.4(6) . . . 3_655 ?
N4 C10 C11 C12 176.5(3) . . . 3_655 ?
C11 C10 C12 C11 1.4(6) . . . 3_655 ?
N4 C10 C12 C11 -176.6(3) . . . 3_655 ?
C14 N5 C13 N6 -0.7(4) . . . . ?
Ni1 N5 C13 N6 -170.5(2) . . . . ?
C15 N6 C13 N5 1.2(4) . . . . ?
C16 N6 C13 N5 -179.0(3) . . . . ?
C13 N5 C14 C15 -0.2(4) . . . . ?
Ni1 N5 C14 C15 170.4(3) . . . . ?
N5 C14 C15 N6 0.9(5) . . . . ?
C13 N6 C15 C14 -1.3(4) . . . . ?
C16 N6 C15 C14 179.0(3) . . . . ?
C13 N6 C16 C17 -15.6(5) . . . . ?
C15 N6 C16 C17 164.1(4) . . . . ?
C13 N6 C16 C18 164.5(3) . . . . ?
C15 N6 C16 C18 -15.8(5) . . . . ?
C18 C16 C17 C18 -0.2(6) . . . 3_566 ?
N6 C16 C17 C18 179.9(3) . . . 3_566 ?
C17 C16 C18 C17 0.2(6) . . . 3_566 ?
N6 C16 C18 C17 -179.9(3) . . . 3_566 ?
C24 C19 C20 C21 3.1(5) . . . . ?
C25 C19 C20 C21 -176.3(3) . . . . ?
C19 C20 C21 C22 -1.7(5) . . . . ?
C19 C20 C21 C26 178.2(3) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C26 C21 C22 C23 179.0(3) . . . . ?
C21 C22 C23 C24 2.5(5) . . . . ?
C21 C22 C23 C27 -179.5(3) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C27 C23 C24 C19 -179.1(3) . . . . ?
C20 C19 C24 C23 -1.7(5) . . . . ?
C25 C19 C24 C23 177.7(3) . . . . ?
Ni1 O1 C25 O2 1.1(5) . . . . ?
Ni1 O1 C25 C19 179.4(2) . . . . ?
C24 C19 C25 O1 170.6(3) . . . . ?
C20 C19 C25 O1 -10.0(4) . . . . ?
C24 C19 C25 O2 -11.0(4) . . . . ?
C20 C19 C25 O2 168.4(3) . . . . ?
Ni1 O4 C26 O3 -55.8(4) 4_566 . . . ?
Ni1 O4 C26 C21 123.5(2) 4_566 . . . ?
C22 C21 C26 O3 -131.4(3) . . . . ?
C20 C21 C26 O3 48.7(5) . . . . ?
C22 C21 C26 O4 49.3(4) . . . . ?
C20 C21 C26 O4 -130.6(3) . . . . ?
Ni1 O5 C27 O6 6.2(7) 4_666 . . . ?
Ni1 O5 C27 C23 -172.7(3) 4_666 . . . ?
C24 C23 C27 O6 -9.0(4) . . . . ?
C22 C23 C27 O6 173.0(3) . . . . ?
C24 C23 C27 O5 170.0(3) . . . . ?
C22 C23 C27 O5 -8.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.064

data_2
_database_code_depnum_ccdc_archive 'CCDC 848293'
#TrackingRef '- crystallographic data.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H52 N12 Ni3 O19'
_chemical_formula_weight         1361.22

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.047(2)
_cell_length_b                   12.658(3)
_cell_length_c                   13.494(3)
_cell_angle_alpha                86.56(3)
_cell_angle_beta                 71.43(3)
_cell_angle_gamma                72.16(3)
_cell_volume                     1547.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14196
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       rhombic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   CrystalClear

_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       \w
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13574
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5438
_reflns_number_gt                4330
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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.
;

_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^)+(0.0545P)^2^+2.8753P] 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         5438
_refine_ls_number_parameters     414
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.104
_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
Ni1 Ni 0.61641(5) 0.07533(4) 0.57872(4) 0.01603(16) Uani 1 1 d . . .
Ni2 Ni 0.0000 0.5000 1.0000 0.0220(2) Uani 1 2 d S . .
O1 O 0.4028(3) 0.0894(2) 0.6639(2) 0.0239(7) Uani 1 1 d . . .
O2 O 0.3479(3) -0.0216(2) 0.5711(2) 0.0272(7) Uani 1 1 d . . .
O3 O -0.1668(3) 0.0898(2) 0.5565(2) 0.0214(6) Uani 1 1 d . . .
O4 O -0.3450(3) 0.1471(2) 0.7051(2) 0.0225(7) Uani 1 1 d . . .
O5 O -0.2283(3) 0.4017(3) 0.9252(3) 0.0442(9) Uani 1 1 d . . .
O6 O 0.0044(3) 0.4040(2) 0.8796(2) 0.0299(7) Uani 1 1 d . . .
O1W O -0.2080(3) 0.4945(3) 1.0900(3) 0.0350(8) Uani 1 1 d . . .
N1 N 0.6966(4) -0.0873(3) 0.6193(3) 0.0226(8) Uani 1 1 d . . .
N2 N 0.8473(4) -0.2565(3) 0.6172(3) 0.0250(8) Uani 1 1 d . . .
N3 N 0.5399(4) 0.2325(3) 0.5263(3) 0.0244(8) Uani 1 1 d . . .
N4 N 0.3790(4) 0.3926(3) 0.5125(3) 0.0248(8) Uani 1 1 d . . .
N5 N 0.0863(4) 0.3464(3) 1.0596(3) 0.0339(10) Uani 1 1 d . . .
N6 N 0.2383(5) 0.1775(3) 1.0566(3) 0.0427(11) Uani 1 1 d . . .
C1 C 0.8355(5) -0.1498(3) 0.5913(3) 0.0242(10) Uani 1 1 d . . .
H1 H 0.9152 -0.1239 0.5581 0.029 Uiso 1 1 calc R . .
C2 C 0.6162(5) -0.1578(4) 0.6650(4) 0.0317(11) Uani 1 1 d . . .
H2 H 0.5140 -0.1370 0.6922 0.038 Uiso 1 1 calc R . .
C3 C 0.7070(5) -0.2621(4) 0.6648(4) 0.0341(11) Uani 1 1 d . . .
H3 H 0.6799 -0.3246 0.6915 0.041 Uiso 1 1 calc R . .
C4 C 0.9820(5) -0.3480(3) 0.5908(4) 0.0258(10) Uani 1 1 d . . .
C5 C 1.0760(5) -0.3625(4) 0.4891(4) 0.0337(11) Uani 1 1 d . . .
H5 H 1.0513 -0.3145 0.4383 0.040 Uiso 1 1 calc R . .
C6 C 1.0153(5) -0.4202(4) 0.6654(4) 0.0340(11) Uani 1 1 d . . .
H6 H 0.9497 -0.4122 0.7331 0.041 Uiso 1 1 calc R . .
C7 C 0.4052(5) 0.2984(3) 0.5656(4) 0.0273(10) Uani 1 1 d . . .
H7 H 0.3353 0.2823 0.6236 0.033 Uiso 1 1 calc R . .
C8 C 0.6051(5) 0.2866(4) 0.4434(4) 0.0337(11) Uani 1 1 d . . .
H8 H 0.7020 0.2596 0.3999 0.040 Uiso 1 1 calc R . .
C9 C 0.5087(5) 0.3851(4) 0.4333(4) 0.0345(11) Uani 1 1 d . . .
H9 H 0.5265 0.4372 0.3832 0.041 Uiso 1 1 calc R . .
C10 C 0.2430(5) 0.4811(3) 0.5384(4) 0.0252(10) Uani 1 1 d . . .
C11 C 0.2073(5) 0.5513(4) 0.4627(4) 0.0342(12) Uani 1 1 d . . .
H11 H 0.2709 0.5410 0.3943 0.041 Uiso 1 1 calc R . .
C12 C 0.1475(5) 0.4949(4) 0.6395(4) 0.0338(11) Uani 1 1 d . . .
H12 H 0.1720 0.4470 0.6903 0.041 Uiso 1 1 calc R . .
C13 C 0.2226(6) 0.2823(4) 1.0234(4) 0.0411(13) Uani 1 1 d . . .
H13 H 0.2997 0.3060 0.9799 0.049 Uiso 1 1 calc R . .
C14 C 0.0101(6) 0.2795(4) 1.1195(5) 0.0534(16) Uani 1 1 d . . .
H14 H -0.0905 0.3018 1.1551 0.064 Uiso 1 1 calc R . .
C15 C 0.1025(6) 0.1768(5) 1.1192(5) 0.0616(18) Uani 1 1 d . . .
H15 H 0.0780 0.1168 1.1550 0.074 Uiso 1 1 calc R . .
C16 C 0.3716(6) 0.0870(4) 1.0282(4) 0.0435(13) Uani 1 1 d . . .
C17 C 0.4658(6) 0.0745(4) 0.9255(4) 0.0523(16) Uani 1 1 d . . .
H17 H 0.4421 0.1248 0.8760 0.063 Uiso 1 1 calc R . .
C18 C 0.4057(6) 0.0127(4) 1.1023(4) 0.0492(15) Uani 1 1 d . . .
H18 H 0.3421 0.0217 1.1707 0.059 Uiso 1 1 calc R . .
C19 C 0.1508(4) 0.1169(3) 0.6862(3) 0.0204(9) Uani 1 1 d . . .
C20 C 0.0459(4) 0.0895(3) 0.6541(3) 0.0188(9) Uani 1 1 d . . .
H20 H 0.0756 0.0310 0.6056 0.023 Uiso 1 1 calc R . .
C21 C -0.1026(4) 0.1492(3) 0.6943(3) 0.0190(9) Uani 1 1 d . . .
C22 C -0.1479(4) 0.2356(3) 0.7686(3) 0.0221(9) Uani 1 1 d . . .
H22 H -0.2476 0.2733 0.7975 0.027 Uiso 1 1 calc R . .
C23 C -0.0450(5) 0.2657(3) 0.7999(3) 0.0230(9) Uani 1 1 d . . .
C24 C 0.1055(5) 0.2066(3) 0.7574(3) 0.0251(10) Uani 1 1 d . . .
H24 H 0.1753 0.2273 0.7767 0.030 Uiso 1 1 calc R . .
C25 C 0.3129(4) 0.0554(3) 0.6362(3) 0.0183(9) Uani 1 1 d . . .
C26 C -0.2113(4) 0.1273(3) 0.6497(3) 0.0170(9) Uani 1 1 d . . .
C27 C -0.0926(5) 0.3647(4) 0.8739(3) 0.0259(10) Uani 1 1 d . . .
C28 C 0.6690(14) 0.1924(10) 0.0742(11) 0.092(6) Uani 0.50 1 d PD . .
H28A H 0.7155 0.1961 0.1254 0.138 Uiso 0.50 1 calc PR . .
H28B H 0.7430 0.1609 0.0094 0.138 Uiso 0.50 1 calc PR . .
H28C H 0.6053 0.1467 0.0984 0.138 Uiso 0.50 1 calc PR . .
O7 O 0.5896(9) 0.2951(6) 0.0591(7) 0.067(3) Uani 0.50 1 d PD . .
H7A H 0.5705 0.2949 0.0044 0.100 Uiso 0.50 1 calc PR . .
O2W O 0.5891(5) 0.5206(3) 0.8092(3) 0.0644(12) Uani 1 1 d . . .
O3W O 0.5453(4) 0.6320(4) 0.2261(4) 0.0879(17) Uani 1 1 d . . .
H1A H -0.2271 0.4650 1.0434 0.132 Uiso 1 1 d R . .
H1B H -0.2710 0.5559 1.1169 0.132 Uiso 1 1 d R . .
H2A H 0.6438 0.4892 0.8461 0.132 Uiso 1 1 d R . .
H2B H 0.5438 0.5854 0.8384 0.132 Uiso 1 1 d R . .
H3A H 0.5003 0.5861 0.2224 0.132 Uiso 1 1 d R . .
H3B H 0.4892 0.6981 0.2437 0.132 Uiso 1 1 d 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
Ni1 0.0108(3) 0.0133(3) 0.0239(3) -0.0058(2) -0.0079(2) 0.0003(2)
Ni2 0.0191(4) 0.0194(4) 0.0258(4) -0.0097(3) -0.0069(3) -0.0016(3)
O1 0.0111(14) 0.0243(16) 0.0352(18) -0.0101(13) -0.0071(13) -0.0018(12)
O2 0.0209(16) 0.0257(16) 0.0322(18) -0.0144(14) -0.0102(13) 0.0015(13)
O3 0.0162(15) 0.0259(16) 0.0232(16) -0.0082(13) -0.0079(12) -0.0044(12)
O4 0.0109(14) 0.0309(17) 0.0251(16) -0.0055(13) -0.0039(12) -0.0060(12)
O5 0.0222(18) 0.052(2) 0.050(2) -0.0334(18) -0.0025(16) -0.0018(16)
O6 0.0251(17) 0.0317(17) 0.0331(18) -0.0156(14) -0.0061(14) -0.0090(14)
O1W 0.0227(17) 0.0390(19) 0.040(2) -0.0143(16) -0.0043(14) -0.0072(14)
N1 0.0173(18) 0.0175(18) 0.031(2) -0.0008(15) -0.0086(15) -0.0007(15)
N2 0.0191(19) 0.0172(18) 0.033(2) -0.0004(16) -0.0061(16) 0.0006(15)
N3 0.022(2) 0.0175(18) 0.030(2) -0.0055(16) -0.0088(16) 0.0010(15)
N4 0.023(2) 0.0168(18) 0.029(2) 0.0002(16) -0.0078(16) 0.0006(15)
N5 0.034(2) 0.024(2) 0.038(2) -0.0055(18) -0.0123(19) 0.0016(18)
N6 0.041(3) 0.027(2) 0.042(3) 0.0047(19) -0.005(2) 0.0057(19)
C1 0.019(2) 0.015(2) 0.034(3) 0.0009(19) -0.0085(19) 0.0016(17)
C2 0.019(2) 0.026(2) 0.045(3) 0.004(2) -0.007(2) -0.0045(19)
C3 0.026(3) 0.022(2) 0.052(3) 0.007(2) -0.009(2) -0.008(2)
C4 0.023(2) 0.016(2) 0.031(3) -0.0041(19) -0.0080(19) 0.0036(17)
C5 0.034(3) 0.021(2) 0.034(3) 0.010(2) -0.010(2) 0.004(2)
C6 0.034(3) 0.028(3) 0.027(3) 0.003(2) -0.005(2) 0.004(2)
C7 0.024(2) 0.020(2) 0.029(3) -0.0012(19) -0.0047(19) 0.0010(19)
C8 0.022(2) 0.030(3) 0.041(3) -0.002(2) -0.006(2) 0.001(2)
C9 0.026(3) 0.028(3) 0.041(3) 0.007(2) -0.004(2) -0.003(2)
C10 0.022(2) 0.014(2) 0.036(3) -0.0017(19) -0.010(2) 0.0004(17)
C11 0.030(3) 0.026(3) 0.029(3) 0.004(2) 0.001(2) 0.004(2)
C12 0.033(3) 0.027(3) 0.029(3) 0.007(2) -0.009(2) 0.006(2)
C13 0.041(3) 0.030(3) 0.041(3) 0.004(2) -0.009(2) -0.001(2)
C14 0.038(3) 0.038(3) 0.064(4) 0.004(3) 0.003(3) -0.005(3)
C15 0.047(4) 0.036(3) 0.077(5) 0.015(3) 0.003(3) -0.004(3)
C16 0.048(3) 0.027(3) 0.039(3) 0.002(2) -0.007(3) 0.005(2)
C17 0.060(4) 0.035(3) 0.038(3) 0.008(2) -0.007(3) 0.009(3)
C18 0.055(4) 0.038(3) 0.030(3) 0.004(2) -0.002(3) 0.008(3)
C19 0.013(2) 0.025(2) 0.021(2) -0.0067(18) -0.0038(17) -0.0037(17)
C20 0.017(2) 0.019(2) 0.020(2) -0.0054(17) -0.0051(17) -0.0040(17)
C21 0.012(2) 0.024(2) 0.020(2) -0.0034(18) -0.0037(17) -0.0047(17)
C22 0.015(2) 0.025(2) 0.023(2) -0.0083(18) -0.0044(17) -0.0017(17)
C23 0.021(2) 0.025(2) 0.021(2) -0.0071(18) -0.0058(18) -0.0046(18)
C24 0.020(2) 0.027(2) 0.030(2) -0.009(2) -0.0098(19) -0.0055(18)
C25 0.015(2) 0.018(2) 0.022(2) -0.0020(18) -0.0067(17) -0.0029(16)
C26 0.014(2) 0.0124(19) 0.023(2) -0.0018(17) -0.0063(17) -0.0011(16)
C27 0.020(2) 0.028(2) 0.028(3) -0.012(2) -0.0076(19) -0.0028(19)
C28 0.090(12) 0.123(15) 0.066(10) -0.011(10) 0.023(8) -0.082(12)
O7 0.051(5) 0.030(4) 0.076(6) -0.013(4) 0.044(4) -0.016(4)
O2W 0.062(3) 0.054(3) 0.071(3) 0.002(2) -0.021(2) -0.009(2)
O3W 0.038(2) 0.081(3) 0.123(4) -0.067(3) -0.005(3) 0.005(2)

_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 O1 2.044(3) . ?
Ni1 O2 2.057(3) 2_656 ?
Ni1 N3 2.071(4) . ?
Ni1 N1 2.077(3) . ?
Ni1 O3 2.165(3) 1_655 ?
Ni1 O4 2.170(3) 1_655 ?
Ni1 C26 2.485(4) 1_655 ?
Ni2 O6 2.068(3) . ?
Ni2 O6 2.068(3) 2_567 ?
Ni2 O1W 2.076(3) 2_567 ?
Ni2 O1W 2.076(3) . ?
Ni2 N5 2.098(4) 2_567 ?
Ni2 N5 2.098(4) . ?
O1 C25 1.270(5) . ?
O2 C25 1.241(5) . ?
O2 Ni1 2.057(3) 2_656 ?
O3 C26 1.260(5) . ?
O3 Ni1 2.165(3) 1_455 ?
O4 C26 1.266(5) . ?
O4 Ni1 2.170(3) 1_455 ?
O5 C27 1.266(5) . ?
O6 C27 1.246(5) . ?
O1W H1A 0.8496 . ?
O1W H1B 0.8497 . ?
N1 C1 1.320(5) . ?
N1 C2 1.374(6) . ?
N2 C1 1.353(5) . ?
N2 C3 1.372(6) . ?
N2 C4 1.443(5) . ?
N3 C7 1.309(5) . ?
N3 C8 1.366(6) . ?
N4 C7 1.353(5) . ?
N4 C9 1.378(6) . ?
N4 C10 1.431(5) . ?
N5 C13 1.309(6) . ?
N5 C14 1.369(7) . ?
N6 C13 1.354(6) . ?
N6 C15 1.359(7) . ?
N6 C16 1.427(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C6 1.370(6) . ?
C4 C5 1.382(6) . ?
C5 C11 1.387(6) 1_645 ?
C5 H5 0.9300 . ?
C6 C12 1.383(6) 1_645 ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.354(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.375(6) . ?
C10 C12 1.379(6) . ?
C11 C5 1.387(6) 1_465 ?
C11 H11 0.9300 . ?
C12 C6 1.383(6) 1_465 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.346(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C18 1.382(7) . ?
C16 C17 1.393(7) . ?
C17 C18 1.376(7) 2_657 ?
C17 H17 0.9300 . ?
C18 C17 1.376(7) 2_657 ?
C18 H18 0.9300 . ?
C19 C24 1.397(6) . ?
C19 C20 1.397(5) . ?
C19 C25 1.517(5) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(6) . ?
C21 C26 1.503(5) . ?
C22 C23 1.390(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.408(6) . ?
C23 C27 1.508(6) . ?
C24 H24 0.9300 . ?
C26 Ni1 2.485(4) 1_455 ?
C28 O7 1.343(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O7 H7A 0.8200 . ?
O2W H2A 0.8507 . ?
O2W H2B 0.8549 . ?
O3W H3A 0.8500 . ?
O3W H3B 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
O1 Ni1 O2 108.04(12) . 2_656 ?
O1 Ni1 N3 87.66(13) . . ?
O2 Ni1 N3 84.86(13) 2_656 . ?
O1 Ni1 N1 93.83(13) . . ?
O2 Ni1 N1 90.54(13) 2_656 . ?
N3 Ni1 N1 175.40(14) . . ?
O1 Ni1 O3 153.94(11) . 1_655 ?
O2 Ni1 O3 97.99(11) 2_656 1_655 ?
N3 Ni1 O3 93.53(13) . 1_655 ?
N1 Ni1 O3 87.05(12) . 1_655 ?
O1 Ni1 O4 92.96(11) . 1_655 ?
O2 Ni1 O4 158.16(11) 2_656 1_655 ?
N3 Ni1 O4 90.21(13) . 1_655 ?
N1 Ni1 O4 94.05(13) . 1_655 ?
O3 Ni1 O4 61.02(10) 1_655 1_655 ?
O1 Ni1 C26 123.46(12) . 1_655 ?
O2 Ni1 C26 128.41(12) 2_656 1_655 ?
N3 Ni1 C26 93.77(13) . 1_655 ?
N1 Ni1 C26 89.04(13) . 1_655 ?
O3 Ni1 C26 30.48(11) 1_655 1_655 ?
O4 Ni1 C26 30.62(11) 1_655 1_655 ?
O6 Ni2 O6 180.000(1) . 2_567 ?
O6 Ni2 O1W 87.50(12) . 2_567 ?
O6 Ni2 O1W 92.50(12) 2_567 2_567 ?
O6 Ni2 O1W 92.50(12) . . ?
O6 Ni2 O1W 87.50(12) 2_567 . ?
O1W Ni2 O1W 180.0 2_567 . ?
O6 Ni2 N5 95.79(14) . 2_567 ?
O6 Ni2 N5 84.21(14) 2_567 2_567 ?
O1W Ni2 N5 87.59(15) 2_567 2_567 ?
O1W Ni2 N5 92.41(15) . 2_567 ?
O6 Ni2 N5 84.21(14) . . ?
O6 Ni2 N5 95.79(14) 2_567 . ?
O1W Ni2 N5 92.41(15) 2_567 . ?
O1W Ni2 N5 87.59(15) . . ?
N5 Ni2 N5 180.000(1) 2_567 . ?
C25 O1 Ni1 126.8(3) . . ?
C25 O2 Ni1 150.0(3) . 2_656 ?
C26 O3 Ni1 88.9(2) . 1_455 ?
C26 O4 Ni1 88.6(2) . 1_455 ?
C27 O6 Ni2 128.4(3) . . ?
Ni2 O1W H1A 97.4 . . ?
Ni2 O1W H1B 116.8 . . ?
H1A O1W H1B 114.8 . . ?
C1 N1 C2 105.2(3) . . ?
C1 N1 Ni1 126.7(3) . . ?
C2 N1 Ni1 127.2(3) . . ?
C1 N2 C3 107.1(3) . . ?
C1 N2 C4 125.7(4) . . ?
C3 N2 C4 126.9(4) . . ?
C7 N3 C8 105.1(4) . . ?
C7 N3 Ni1 123.7(3) . . ?
C8 N3 Ni1 130.9(3) . . ?
C7 N4 C9 106.0(4) . . ?
C7 N4 C10 125.1(4) . . ?
C9 N4 C10 128.9(4) . . ?
C13 N5 C14 105.0(4) . . ?
C13 N5 Ni2 124.9(4) . . ?
C14 N5 Ni2 127.7(3) . . ?
C13 N6 C15 106.1(4) . . ?
C13 N6 C16 125.8(5) . . ?
C15 N6 C16 128.1(4) . . ?
N1 C1 N2 111.4(4) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
C3 C2 N1 110.4(4) . . ?
C3 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
C2 C3 N2 105.8(4) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
C6 C4 C5 120.5(4) . . ?
C6 C4 N2 120.4(4) . . ?
C5 C4 N2 119.1(4) . . ?
C4 C5 C11 119.9(4) . 1_645 ?
C4 C5 H5 120.1 . . ?
C11 C5 H5 120.1 1_645 . ?
C4 C6 C12 119.5(4) . 1_645 ?
C4 C6 H6 120.2 . . ?
C12 C6 H6 120.2 1_645 . ?
N3 C7 N4 112.4(4) . . ?
N3 C7 H7 123.8 . . ?
N4 C7 H7 123.8 . . ?
C9 C8 N3 110.5(4) . . ?
C9 C8 H8 124.8 . . ?
N3 C8 H8 124.8 . . ?
C8 C9 N4 106.0(4) . . ?
C8 C9 H9 127.0 . . ?
N4 C9 H9 127.0 . . ?
C11 C10 C12 120.2(4) . . ?
C11 C10 N4 120.1(4) . . ?
C12 C10 N4 119.7(4) . . ?
C10 C11 C5 119.6(4) . 1_465 ?
C10 C11 H11 120.2 . . ?
C5 C11 H11 120.2 1_465 . ?
C10 C12 C6 120.3(4) . 1_465 ?
C10 C12 H12 119.9 . . ?
C6 C12 H12 119.9 1_465 . ?
N5 C13 N6 112.0(5) . . ?
N5 C13 H13 124.0 . . ?
N6 C13 H13 124.0 . . ?
C15 C14 N5 110.0(5) . . ?
C15 C14 H14 125.0 . . ?
N5 C14 H14 125.0 . . ?
C14 C15 N6 106.9(5) . . ?
C14 C15 H15 126.6 . . ?
N6 C15 H15 126.6 . . ?
C18 C16 C17 120.7(5) . . ?
C18 C16 N6 119.9(5) . . ?
C17 C16 N6 119.4(5) . . ?
C18 C17 C16 119.6(5) 2_657 . ?
C18 C17 H17 120.2 2_657 . ?
C16 C17 H17 120.2 . . ?
C17 C18 C16 119.8(5) 2_657 . ?
C17 C18 H18 120.1 2_657 . ?
C16 C18 H18 120.1 . . ?
C24 C19 C20 119.4(4) . . ?
C24 C19 C25 121.1(4) . . ?
C20 C19 C25 119.3(3) . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 C26 119.5(3) . . ?
C22 C21 C26 120.3(3) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 C27 120.5(4) . . ?
C24 C23 C27 120.1(4) . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O2 C25 O1 125.2(4) . . ?
O2 C25 C19 118.7(3) . . ?
O1 C25 C19 116.1(3) . . ?
O3 C26 O4 121.2(3) . . ?
O3 C26 C21 118.8(3) . . ?
O4 C26 C21 120.1(3) . . ?
O3 C26 Ni1 60.61(19) . 1_455 ?
O4 C26 Ni1 60.8(2) . 1_455 ?
C21 C26 Ni1 175.5(3) . 1_455 ?
O6 C27 O5 125.1(4) . . ?
O6 C27 C23 117.5(4) . . ?
O5 C27 C23 117.4(4) . . ?
O7 C28 H28A 109.5 . . ?
O7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28 O7 H7A 109.5 . . ?
H2A O2W H2B 103.9 . . ?
H3A O3W H3B 114.1 . . ?

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
O2 Ni1 O1 C25 10.0(3) 2_656 . . . ?
N3 Ni1 O1 C25 93.9(3) . . . . ?
N1 Ni1 O1 C25 -81.8(3) . . . . ?
O3 Ni1 O1 C25 -172.9(3) 1_655 . . . ?
O4 Ni1 O1 C25 -176.0(3) 1_655 . . . ?
C26 Ni1 O1 C25 -173.2(3) 1_655 . . . ?
O6 Ni2 O6 C27 -180(100) 2_567 . . . ?
O1W Ni2 O6 C27 -179.0(4) 2_567 . . . ?
O1W Ni2 O6 C27 1.0(4) . . . . ?
N5 Ni2 O6 C27 -91.6(4) 2_567 . . . ?
N5 Ni2 O6 C27 88.4(4) . . . . ?
O1 Ni1 N1 C1 -178.1(4) . . . . ?
O2 Ni1 N1 C1 73.8(4) 2_656 . . . ?
N3 Ni1 N1 C1 73.0(18) . . . . ?
O3 Ni1 N1 C1 -24.2(4) 1_655 . . . ?
O4 Ni1 N1 C1 -84.9(4) 1_655 . . . ?
C26 Ni1 N1 C1 -54.6(4) 1_655 . . . ?
O1 Ni1 N1 C2 13.8(4) . . . . ?
O2 Ni1 N1 C2 -94.3(4) 2_656 . . . ?
N3 Ni1 N1 C2 -95.0(17) . . . . ?
O3 Ni1 N1 C2 167.7(4) 1_655 . . . ?
O4 Ni1 N1 C2 107.1(4) 1_655 . . . ?
C26 Ni1 N1 C2 137.3(4) 1_655 . . . ?
O1 Ni1 N3 C7 10.5(3) . . . . ?
O2 Ni1 N3 C7 118.9(4) 2_656 . . . ?
N1 Ni1 N3 C7 119.6(17) . . . . ?
O3 Ni1 N3 C7 -143.4(3) 1_655 . . . ?
O4 Ni1 N3 C7 -82.4(3) 1_655 . . . ?
C26 Ni1 N3 C7 -112.9(4) 1_655 . . . ?
O1 Ni1 N3 C8 -163.2(4) . . . . ?
O2 Ni1 N3 C8 -54.9(4) 2_656 . . . ?
N1 Ni1 N3 C8 -54.1(19) . . . . ?
O3 Ni1 N3 C8 42.8(4) 1_655 . . . ?
O4 Ni1 N3 C8 103.8(4) 1_655 . . . ?
C26 Ni1 N3 C8 73.4(4) 1_655 . . . ?
O6 Ni2 N5 C13 75.2(4) . . . . ?
O6 Ni2 N5 C13 -104.8(4) 2_567 . . . ?
O1W Ni2 N5 C13 -12.0(4) 2_567 . . . ?
O1W Ni2 N5 C13 168.0(4) . . . . ?
N5 Ni2 N5 C13 26(100) 2_567 . . . ?
O6 Ni2 N5 C14 -84.5(4) . . . . ?
O6 Ni2 N5 C14 95.5(4) 2_567 . . . ?
O1W Ni2 N5 C14 -171.8(4) 2_567 . . . ?
O1W Ni2 N5 C14 8.2(4) . . . . ?
N5 Ni2 N5 C14 -134(100) 2_567 . . . ?
C2 N1 C1 N2 -0.1(5) . . . . ?
Ni1 N1 C1 N2 -170.3(3) . . . . ?
C3 N2 C1 N1 -0.2(5) . . . . ?
C4 N2 C1 N1 174.9(4) . . . . ?
C1 N1 C2 C3 0.3(5) . . . . ?
Ni1 N1 C2 C3 170.4(3) . . . . ?
N1 C2 C3 N2 -0.4(6) . . . . ?
C1 N2 C3 C2 0.4(5) . . . . ?
C4 N2 C3 C2 -174.7(4) . . . . ?
C1 N2 C4 C6 132.6(5) . . . . ?
C3 N2 C4 C6 -53.3(7) . . . . ?
C1 N2 C4 C5 -48.0(6) . . . . ?
C3 N2 C4 C5 126.1(5) . . . . ?
C6 C4 C5 C11 -1.9(7) . . . 1_645 ?
N2 C4 C5 C11 178.7(4) . . . 1_645 ?
C5 C4 C6 C12 2.9(7) . . . 1_645 ?
N2 C4 C6 C12 -177.7(4) . . . 1_645 ?
C8 N3 C7 N4 0.2(5) . . . . ?
Ni1 N3 C7 N4 -174.9(3) . . . . ?
C9 N4 C7 N3 -0.3(5) . . . . ?
C10 N4 C7 N3 -178.6(4) . . . . ?
C7 N3 C8 C9 0.0(5) . . . . ?
Ni1 N3 C8 C9 174.6(3) . . . . ?
N3 C8 C9 N4 -0.2(6) . . . . ?
C7 N4 C9 C8 0.2(5) . . . . ?
C10 N4 C9 C8 178.6(4) . . . . ?
C7 N4 C10 C11 -156.1(4) . . . . ?
C9 N4 C10 C11 25.9(7) . . . . ?
C7 N4 C10 C12 23.4(7) . . . . ?
C9 N4 C10 C12 -154.6(5) . . . . ?
C12 C10 C11 C5 1.3(7) . . . 1_465 ?
N4 C10 C11 C5 -179.3(4) . . . 1_465 ?
C11 C10 C12 C6 -0.2(7) . . . 1_465 ?
N4 C10 C12 C6 -179.7(4) . . . 1_465 ?
C14 N5 C13 N6 0.1(6) . . . . ?
Ni2 N5 C13 N6 -163.4(3) . . . . ?
C15 N6 C13 N5 -0.9(7) . . . . ?
C16 N6 C13 N5 177.7(5) . . . . ?
C13 N5 C14 C15 0.8(7) . . . . ?
Ni2 N5 C14 C15 163.7(4) . . . . ?
N5 C14 C15 N6 -1.4(8) . . . . ?
C13 N6 C15 C14 1.4(7) . . . . ?
C16 N6 C15 C14 -177.3(5) . . . . ?
C13 N6 C16 C18 140.5(6) . . . . ?
C15 N6 C16 C18 -41.2(9) . . . . ?
C13 N6 C16 C17 -39.7(8) . . . . ?
C15 N6 C16 C17 138.6(7) . . . . ?
C18 C16 C17 C18 -0.1(11) . . . 2_657 ?
N6 C16 C17 C18 -179.9(5) . . . 2_657 ?
C17 C16 C18 C17 0.1(11) . . . 2_657 ?
N6 C16 C18 C17 179.9(5) . . . 2_657 ?
C24 C19 C20 C21 -1.5(6) . . . . ?
C25 C19 C20 C21 -176.2(4) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C19 C20 C21 C26 172.8(4) . . . . ?
C20 C21 C22 C23 2.6(6) . . . . ?
C26 C21 C22 C23 -171.4(4) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
C21 C22 C23 C27 175.2(4) . . . . ?
C20 C19 C24 C23 2.8(7) . . . . ?
C25 C19 C24 C23 177.4(4) . . . . ?
C22 C23 C24 C19 -1.4(7) . . . . ?
C27 C23 C24 C19 -178.0(4) . . . . ?
Ni1 O2 C25 O1 -99.0(6) 2_656 . . . ?
Ni1 O2 C25 C19 79.6(7) 2_656 . . . ?
Ni1 O1 C25 O2 25.1(6) . . . . ?
Ni1 O1 C25 C19 -153.6(3) . . . . ?
C24 C19 C25 O2 -177.9(4) . . . . ?
C20 C19 C25 O2 -3.3(6) . . . . ?
C24 C19 C25 O1 0.9(6) . . . . ?
C20 C19 C25 O1 175.5(4) . . . . ?
Ni1 O3 C26 O4 -5.5(4) 1_455 . . . ?
Ni1 O3 C26 C21 174.9(3) 1_455 . . . ?
Ni1 O4 C26 O3 5.5(4) 1_455 . . . ?
Ni1 O4 C26 C21 -174.9(3) 1_455 . . . ?
C20 C21 C26 O3 -26.2(6) . . . . ?
C22 C21 C26 O3 147.9(4) . . . . ?
C20 C21 C26 O4 154.2(4) . . . . ?
C22 C21 C26 O4 -31.8(6) . . . . ?
C20 C21 C26 Ni1 55(4) . . . 1_455 ?
C22 C21 C26 Ni1 -131(3) . . . 1_455 ?
Ni2 O6 C27 O5 22.3(7) . . . . ?
Ni2 O6 C27 C23 -157.9(3) . . . . ?
C22 C23 C27 O6 -163.1(4) . . . . ?
C24 C23 C27 O6 13.4(6) . . . . ?
C22 C23 C27 O5 16.7(7) . . . . ?
C24 C23 C27 O5 -166.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.083