# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Jing-Yuan Xu'
_publ_contact_author_email       jyxem@yahoo.com.cn
_publ_author_name                'Jing-Yuan Xu'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 644657'
#TrackingRef 'r60914c-refine.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H88.5 Cl0.50 N36 Ni9 O23'
_chemical_formula_sum            'C56 H88.50 Cl0.50 N36 Ni9 O23'
_chemical_formula_weight         2180.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c:H'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x-y, -y, -z-1/2'
'-x, -x+y, -z-1/2'
'y, x, -z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z-1/6'
'-x+2/3, -x+y+1/3, -z-1/6'
'y+2/3, x+1/3, -z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+1/6'
'-x+1/3, -x+y+2/3, -z+1/6'
'y+1/3, x+2/3, -z+1/6'

_cell_length_a                   16.455(6)
_cell_length_b                   16.455(6)
_cell_length_c                   58.56(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     13731(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.9

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6726
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn 70CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40952
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.88
_reflns_number_total             3648
_reflns_number_gt                3509
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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. The disordered oxygen atoms
O3 and O4 should be bound to the perchlorate, and the perchlorate located
at C3 axis. The O5 and O6 disordered oxygen atoms which are around but not
bound to the perchlorate, and among of them, 0.25 of O5 and O6 oxygen atoms
in one unit are the hydroxide oxygen and the other 0.25 oxygen atoms are
the water oxygen. The disordered oxygen atoms O7 and O7' should be water
oxygen. All the missing hydrogen atoms were added in the final formula.
The distance of Cl-O was restrained to 1.44 angstrom and the thermoparameters
of disordered perchlorate, hydroxide and water molecules were restrained in
refinement. No attempt at modeling any solvent in these voids attempted and
discontinued, and the program of SQUEEZE in PLATON was not used to remove
highly disordered solvent from calculations, because the disordered oxygen
maybe are the hydroxide oxygen which will affect the charge balance
if removing.
;

_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^)+(0.0603P)^2^+103.4143P] 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         3648
_refine_ls_number_parameters     223
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_restrained_S_all      1.243
_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 0.83486(4) 0.3333 0.0833 0.01859(17) Uani 1 2 d S . .
Ni2 Ni 0.87538(3) 0.51190(3) 0.109135(8) 0.02047(16) Uani 1 1 d . . .
N1 N 0.8274(2) 0.5285(3) 0.14105(6) 0.0283(7) Uani 1 1 d . . .
C1 C 0.7178(4) 0.4935(4) 0.16773(8) 0.0417(11) Uani 1 1 d . . .
H1A H 0.6581 0.4705 0.1747 0.050 Uiso 1 1 calc R . .
O1 O 0.89743(17) 0.47405(17) 0.07628(4) 0.0212(5) Uani 1 1 d . . .
H1B H 0.9660 0.5009 0.0733 0.025 Uiso 1 1 calc R . .
N2 N 0.7351(2) 0.4922(3) 0.14540(6) 0.0310(8) Uani 1 1 d . . .
H2B H 0.6913 0.4702 0.1348 0.037 Uiso 1 1 calc R . .
O2 O 0.72003(17) 0.29625(17) 0.05988(4) 0.0175(5) Uani 1 1 d . . .
C2 C 0.8038(4) 0.5348(4) 0.17865(8) 0.0476(13) Uani 1 1 d . . .
H2A H 0.8156 0.5464 0.1945 0.057 Uiso 1 1 calc R . .
N3 N 0.9959(2) 0.6442(2) 0.11220(6) 0.0295(7) Uani 1 1 d . . .
C3 C 0.8695(3) 0.5557(4) 0.16136(8) 0.0411(11) Uani 1 1 d . . .
H3A H 0.9354 0.5853 0.1637 0.049 Uiso 1 1 calc R . .
N4 N 1.0817(3) 0.6654(3) 0.10499(8) 0.0407(10) Uani 1 1 d . . .
H4B H 1.0945 0.6260 0.0979 0.049 Uiso 1 1 calc R . .
C4 C 1.1460(3) 0.7556(4) 0.11000(10) 0.0525(14) Uani 1 1 d . . .
H4A H 1.2112 0.7859 0.1066 0.063 Uiso 1 1 calc R . .
N5 N 0.8956(2) 0.2974(2) 0.05763(6) 0.0243(7) Uani 1 1 d . . .
C5 C 1.1012(4) 0.7950(4) 0.12058(11) 0.0508(13) Uani 1 1 d . . .
H5A H 1.1276 0.8574 0.1261 0.061 Uiso 1 1 calc R . .
N6 N 0.8326(2) 0.2209(2) 0.04513(6) 0.0249(7) Uani 1 1 d . . .
C6 C 1.0069(3) 0.7231(3) 0.12153(10) 0.0437(12) Uani 1 1 d . . .
H6A H 0.9575 0.7298 0.1280 0.052 Uiso 1 1 calc R . .
C7 C 0.8817(3) 0.2009(3) 0.02990(7) 0.0303(8) Uani 1 1 d . . .
H7A H 0.8547 0.1511 0.0191 0.036 Uiso 1 1 calc R . .
C8 C 0.9777(3) 0.2637(3) 0.03224(8) 0.0342(9) Uani 1 1 d . . .
H8A H 1.0278 0.2653 0.0238 0.041 Uiso 1 1 calc R . .
C9 C 0.9832(3) 0.3239(3) 0.04997(8) 0.0316(9) Uani 1 1 d . . .
H9A H 1.0396 0.3753 0.0557 0.038 Uiso 1 1 calc R . .
C10 C 0.6667 0.3333 0.06013(10) 0.0179(11) Uani 1 3 d S . .
Cl1 Cl 0.0000 0.0000 0.09952(11) 0.0269(12) Uani 0.25 3 d SPDU . 1
O3 O 0.0491(10) -0.0489(10) 0.1057(2) 0.039(3) Uani 0.25 1 d PDU A 1
O4 O 0.0000 0.0000 0.07437(17) 0.059(4) Uani 0.25 3 d SPDU B 1
O5 O 0.0482(10) -0.0493(10) 0.0950(3) 0.020(2) Uani 0.20 1 d PU C 2
O6 O -0.0355(6) 0.0463(6) 0.09339(14) 0.0251(18) Uani 0.30 1 d PU D 3
O7 O 0.2299(5) 0.0863(4) 0.08451(11) 0.0481(17) Uani 0.768(17) 1 d PU E 1
O7' O 0.1915(19) 0.0843(15) 0.0925(4) 0.060(4) Uani 0.232(17) 1 d PU E 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 0.0162(2) 0.0176(3) 0.0224(3) -0.0005(2) -0.00025(12) 0.00881(16)
Ni2 0.0174(2) 0.0193(2) 0.0234(3) -0.00353(17) -0.00214(17) 0.00821(19)
N1 0.0257(17) 0.0343(18) 0.0255(16) -0.0066(14) -0.0039(13) 0.0154(15)
C1 0.038(2) 0.060(3) 0.030(2) -0.013(2) 0.0003(18) 0.027(2)
O1 0.0170(12) 0.0186(12) 0.0270(13) -0.0004(10) 0.0027(10) 0.0081(10)
N2 0.0257(17) 0.039(2) 0.0268(17) -0.0099(14) -0.0026(13) 0.0146(15)
O2 0.0170(11) 0.0165(11) 0.0199(12) -0.0012(9) -0.0005(9) 0.0090(9)
C2 0.052(3) 0.078(4) 0.025(2) -0.018(2) -0.009(2) 0.042(3)
N3 0.0200(15) 0.0228(16) 0.0385(19) -0.0071(14) -0.0015(14) 0.0054(13)
C3 0.036(2) 0.058(3) 0.032(2) -0.017(2) -0.0118(19) 0.026(2)
N4 0.0224(17) 0.034(2) 0.057(3) -0.0112(18) 0.0029(16) 0.0067(16)
C4 0.026(2) 0.039(3) 0.070(4) -0.015(3) 0.005(2) -0.001(2)
N5 0.0221(15) 0.0232(15) 0.0288(17) -0.0011(13) 0.0018(13) 0.0123(13)
C5 0.038(3) 0.028(2) 0.072(4) -0.019(2) -0.004(2) 0.005(2)
N6 0.0231(16) 0.0262(16) 0.0292(16) -0.0034(13) 0.0011(13) 0.0152(14)
C6 0.033(2) 0.030(2) 0.062(3) -0.022(2) -0.009(2) 0.0111(19)
C7 0.033(2) 0.034(2) 0.030(2) -0.0039(16) 0.0041(16) 0.0215(18)
C8 0.031(2) 0.036(2) 0.040(2) 0.0032(18) 0.0112(18) 0.0195(19)
C9 0.025(2) 0.032(2) 0.038(2) 0.0036(17) 0.0081(17) 0.0142(17)
C10 0.0185(17) 0.0185(17) 0.017(3) 0.000 0.000 0.0093(8)
Cl1 0.0207(14) 0.0207(14) 0.039(3) 0.000 0.000 0.0103(7)
O3 0.041(5) 0.035(4) 0.046(5) 0.008(4) -0.009(4) 0.022(3)
O4 0.058(4) 0.058(4) 0.060(6) 0.000 0.000 0.029(2)
O5 0.018(4) 0.017(4) 0.032(4) 0.000(3) 0.001(3) 0.013(3)
O6 0.019(3) 0.017(3) 0.016(3) 0.000(3) -0.009(3) -0.008(2)
O7 0.046(3) 0.047(2) 0.054(3) 0.008(2) 0.004(2) 0.025(2)
O7' 0.058(6) 0.064(5) 0.062(6) 0.010(4) 0.005(4) 0.033(4)

_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 N5 2.050(3) 34 ?
Ni1 N5 2.050(3) . ?
Ni1 O1 2.051(3) . ?
Ni1 O1 2.051(3) 34 ?
Ni1 O2 2.162(2) 34 ?
Ni1 O2 2.162(2) . ?
Ni2 O1 2.038(3) 36_545 ?
Ni2 N6 2.068(3) 34 ?
Ni2 N3 2.095(3) . ?
Ni2 N1 2.099(3) . ?
Ni2 O1 2.109(3) . ?
Ni2 O2 2.167(3) 34 ?
N1 C3 1.336(5) . ?
N1 N2 1.350(5) . ?
C1 N2 1.340(6) . ?
C1 C2 1.383(7) . ?
C1 H1A 0.9500 . ?
O1 Ni2 2.038(3) 36_545 ?
O1 H1B 1.0000 . ?
N2 H2B 0.8800 . ?
O2 C10 1.296(2) . ?
O2 Ni2 2.167(3) 34 ?
C2 C3 1.393(7) . ?
C2 H2A 0.9500 . ?
N3 C6 1.336(6) . ?
N3 N4 1.341(5) . ?
C3 H3A 0.9500 . ?
N4 C4 1.356(6) . ?
N4 H4B 0.8800 . ?
C4 C5 1.351(8) . ?
C4 H4A 0.9500 . ?
N5 C9 1.358(5) . ?
N5 N6 1.374(4) . ?
C5 C6 1.405(7) . ?
C5 H5A 0.9500 . ?
N6 C7 1.350(5) . ?
N6 Ni2 2.067(3) 34 ?
C6 H6A 0.9500 . ?
C7 C8 1.397(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.407(6) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 O2 1.296(2) 3_665 ?
C10 O2 1.296(2) 2_655 ?
Cl1 O3 1.442(8) 2 ?
Cl1 O3 1.442(8) . ?
Cl1 O3 1.442(8) 3 ?
Cl1 O4 1.473(9) . ?

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
N5 Ni1 N5 101.68(19) 34 . ?
N5 Ni1 O1 86.74(12) 34 . ?
N5 Ni1 O1 97.80(12) . . ?
N5 Ni1 O1 97.80(12) 34 34 ?
N5 Ni1 O1 86.74(12) . 34 ?
O1 Ni1 O1 172.84(14) . 34 ?
N5 Ni1 O2 86.31(11) 34 34 ?
N5 Ni1 O2 171.87(11) . 34 ?
O1 Ni1 O2 80.98(10) . 34 ?
O1 Ni1 O2 93.74(10) 34 34 ?
N5 Ni1 O2 171.88(11) 34 . ?
N5 Ni1 O2 86.30(11) . . ?
O1 Ni1 O2 93.74(10) . . ?
O1 Ni1 O2 80.99(10) 34 . ?
O2 Ni1 O2 85.76(13) 34 . ?
O1 Ni2 N6 167.59(12) 36_545 34 ?
O1 Ni2 N3 92.43(12) 36_545 . ?
N6 Ni2 N3 91.77(13) 34 . ?
O1 Ni2 N1 95.94(12) 36_545 . ?
N6 Ni2 N1 95.68(14) 34 . ?
N3 Ni2 N1 90.62(14) . . ?
O1 Ni2 O1 81.08(11) 36_545 . ?
N6 Ni2 O1 86.70(12) 34 . ?
N3 Ni2 O1 99.89(12) . . ?
N1 Ni2 O1 169.16(12) . . ?
O1 Ni2 O2 91.78(10) 36_545 34 ?
N6 Ni2 O2 83.86(11) 34 34 ?
N3 Ni2 O2 175.62(12) . 34 ?
N1 Ni2 O2 90.13(12) . 34 ?
O1 Ni2 O2 79.59(9) . 34 ?
C3 N1 N2 105.1(3) . . ?
C3 N1 Ni2 132.1(3) . . ?
N2 N1 Ni2 121.6(3) . . ?
N2 C1 C2 106.6(4) . . ?
N2 C1 H1A 126.7 . . ?
C2 C1 H1A 126.7 . . ?
Ni2 O1 Ni1 128.06(13) 36_545 . ?
Ni2 O1 Ni2 98.47(11) 36_545 . ?
Ni1 O1 Ni2 94.95(10) . . ?
Ni2 O1 H1B 110.7 36_545 . ?
Ni1 O1 H1B 110.7 . . ?
Ni2 O1 H1B 110.7 . . ?
C1 N2 N1 112.2(4) . . ?
C1 N2 H2B 123.9 . . ?
N1 N2 H2B 123.9 . . ?
C10 O2 Ni1 124.2(3) . . ?
C10 O2 Ni2 135.21(16) . 34 ?
Ni1 O2 Ni2 90.19(9) . 34 ?
C1 C2 C3 105.2(4) . . ?
C1 C2 H2A 127.4 . . ?
C3 C2 H2A 127.4 . . ?
C6 N3 N4 105.2(4) . . ?
C6 N3 Ni2 130.0(3) . . ?
N4 N3 Ni2 124.7(3) . . ?
N1 C3 C2 110.9(4) . . ?
N1 C3 H3A 124.6 . . ?
C2 C3 H3A 124.6 . . ?
N3 N4 C4 111.1(4) . . ?
N3 N4 H4B 124.4 . . ?
C4 N4 H4B 124.4 . . ?
C5 C4 N4 108.1(4) . . ?
C5 C4 H4A 126.0 . . ?
N4 C4 H4A 126.0 . . ?
C9 N5 N6 108.2(3) . . ?
C9 N5 Ni1 137.9(3) . . ?
N6 N5 Ni1 113.7(2) . . ?
C4 C5 C6 104.6(4) . . ?
C4 C5 H5A 127.7 . . ?
C6 C5 H5A 127.7 . . ?
C7 N6 N5 107.9(3) . . ?
C7 N6 Ni2 136.4(3) . 34 ?
N5 N6 Ni2 114.6(2) . 34 ?
N3 C6 C5 110.9(4) . . ?
N3 C6 H6A 124.5 . . ?
C5 C6 H6A 124.5 . . ?
N6 C7 C8 110.3(4) . . ?
N6 C7 H7A 124.8 . . ?
C8 C7 H7A 124.8 . . ?
C7 C8 C9 104.2(4) . . ?
C7 C8 H8A 127.9 . . ?
C9 C8 H8A 127.9 . . ?
N5 C9 C8 109.4(4) . . ?
N5 C9 H9A 125.3 . . ?
C8 C9 H9A 125.3 . . ?
O2 C10 O2 119.986(16) . 3_665 ?
O2 C10 O2 119.989(16) . 2_655 ?
O2 C10 O2 119.988(16) 3_665 2_655 ?
O3 Cl1 O3 114.0(5) 2 . ?
O3 Cl1 O3 114.0(5) 2 3 ?
O3 Cl1 O3 114.0(5) . 3 ?
O3 Cl1 O4 104.4(6) 2 . ?
O3 Cl1 O4 104.4(6) . . ?
O3 Cl1 O4 104.4(6) 3 . ?

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
O1 Ni2 N1 C3 -140.7(4) 36_545 . . . ?
N6 Ni2 N1 C3 43.7(5) 34 . . . ?
N3 Ni2 N1 C3 -48.2(5) . . . . ?
O1 Ni2 N1 C3 145.9(6) . . . . ?
O2 Ni2 N1 C3 127.5(4) 34 . . . ?
O1 Ni2 N1 N2 53.9(3) 36_545 . . . ?
N6 Ni2 N1 N2 -121.8(3) 34 . . . ?
N3 Ni2 N1 N2 146.4(3) . . . . ?
O1 Ni2 N1 N2 -19.5(9) . . . . ?
O2 Ni2 N1 N2 -37.9(3) 34 . . . ?
N5 Ni1 O1 Ni2 -162.83(18) 34 . . 36_545 ?
N5 Ni1 O1 Ni2 95.82(17) . . . 36_545 ?
O1 Ni1 O1 Ni2 -33.24(14) 34 . . 36_545 ?
O2 Ni1 O1 Ni2 -76.05(16) 34 . . 36_545 ?
O2 Ni1 O1 Ni2 9.05(16) . . . 36_545 ?
N5 Ni1 O1 Ni2 -58.03(12) 34 . . . ?
N5 Ni1 O1 Ni2 -159.38(12) . . . . ?
O1 Ni1 O1 Ni2 71.56(8) 34 . . . ?
O2 Ni1 O1 Ni2 28.75(9) 34 . . . ?
O2 Ni1 O1 Ni2 113.85(10) . . . . ?
O1 Ni2 O1 Ni2 7.38(14) 36_545 . . 36_545 ?
N6 Ni2 O1 Ni2 -174.77(12) 34 . . 36_545 ?
N3 Ni2 O1 Ni2 -83.54(13) . . . 36_545 ?
N1 Ni2 O1 Ni2 82.1(7) . . . 36_545 ?
O2 Ni2 O1 Ni2 100.87(11) 34 . . 36_545 ?
O1 Ni2 O1 Ni1 -122.30(6) 36_545 . . . ?
N6 Ni2 O1 Ni1 55.55(12) 34 . . . ?
N3 Ni2 O1 Ni1 146.77(12) . . . . ?
N1 Ni2 O1 Ni1 -47.5(7) . . . . ?
O2 Ni2 O1 Ni1 -28.81(9) 34 . . . ?
C2 C1 N2 N1 1.3(6) . . . . ?
C3 N1 N2 C1 -1.6(5) . . . . ?
Ni2 N1 N2 C1 167.2(3) . . . . ?
N5 Ni1 O2 C10 39.5(9) 34 . . . ?
N5 Ni1 O2 C10 -151.2(3) . . . . ?
O1 Ni1 O2 C10 -53.6(3) . . . . ?
O1 Ni1 O2 C10 121.6(3) 34 . . . ?
O2 Ni1 O2 C10 27.1(2) 34 . . . ?
N5 Ni1 O2 Ni2 -109.8(8) 34 . . 34 ?
N5 Ni1 O2 Ni2 59.48(11) . . . 34 ?
O1 Ni1 O2 Ni2 157.07(9) . . . 34 ?
O1 Ni1 O2 Ni2 -27.80(9) 34 . . 34 ?
O2 Ni1 O2 Ni2 -122.27(12) 34 . . 34 ?
N2 C1 C2 C3 -0.5(6) . . . . ?
O1 Ni2 N3 C6 60.1(4) 36_545 . . . ?
N6 Ni2 N3 C6 -131.5(4) 34 . . . ?
N1 Ni2 N3 C6 -35.8(5) . . . . ?
O1 Ni2 N3 C6 141.5(4) . . . . ?
O2 Ni2 N3 C6 -135.7(15) 34 . . . ?
O1 Ni2 N3 N4 -121.1(4) 36_545 . . . ?
N6 Ni2 N3 N4 47.2(4) 34 . . . ?
N1 Ni2 N3 N4 142.9(4) . . . . ?
O1 Ni2 N3 N4 -39.7(4) . . . . ?
O2 Ni2 N3 N4 43.1(18) 34 . . . ?
N2 N1 C3 C2 1.3(6) . . . . ?
Ni2 N1 C3 C2 -165.9(4) . . . . ?
C1 C2 C3 N1 -0.6(7) . . . . ?
C6 N3 N4 C4 1.0(6) . . . . ?
Ni2 N3 N4 C4 -178.0(4) . . . . ?
N3 N4 C4 C5 -0.6(7) . . . . ?
N5 Ni1 N5 C9 -33.6(4) 34 . . . ?
O1 Ni1 N5 C9 54.7(4) . . . . ?
O1 Ni1 N5 C9 -130.9(4) 34 . . . ?
O2 Ni1 N5 C9 135.5(7) 34 . . . ?
O2 Ni1 N5 C9 148.0(4) . . . . ?
N5 Ni1 N5 N6 140.8(3) 34 . . . ?
O1 Ni1 N5 N6 -131.0(2) . . . . ?
O1 Ni1 N5 N6 43.5(2) 34 . . . ?
O2 Ni1 N5 N6 -50.1(9) 34 . . . ?
O2 Ni1 N5 N6 -37.7(2) . . . . ?
N4 C4 C5 C6 0.0(7) . . . . ?
C9 N5 N6 C7 0.0(4) . . . . ?
Ni1 N5 N6 C7 -176.0(3) . . . . ?
C9 N5 N6 Ni2 170.0(3) . . . 34 ?
Ni1 N5 N6 Ni2 -6.0(3) . . . 34 ?
N4 N3 C6 C5 -1.0(6) . . . . ?
Ni2 N3 C6 C5 177.9(4) . . . . ?
C4 C5 C6 N3 0.7(7) . . . . ?
N5 N6 C7 C8 0.3(5) . . . . ?
Ni2 N6 C7 C8 -166.5(3) 34 . . . ?
N6 C7 C8 C9 -0.4(5) . . . . ?
N6 N5 C9 C8 -0.3(5) . . . . ?
Ni1 N5 C9 C8 174.3(3) . . . . ?
C7 C8 C9 N5 0.4(5) . . . . ?
Ni1 O2 C10 O2 -130.3(4) . . . 3_665 ?
Ni2 O2 C10 O2 3.4(8) 34 . . 3_665 ?
Ni1 O2 C10 O2 52.0(6) . . . 2_655 ?
Ni2 O2 C10 O2 -174.36(19) 34 . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.111