#------------------------------------------------------------------------------
#$Date: 2008-02-24 18:38:23 +0000 (Sun, 24 Feb 2008) $
#$Revision: 163 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051352
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
loop_
_publ_author_name
 'Liu Ze-Hua'
 'Duan Chun-ying'
 'Li Ji-hui'
 'Xiao-Zeng, You'
_chemical_formula_sum  'C28 H22 N6 Ni O S2'
_chemical_formula_weight  581.35
_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  12.2943(14)
_cell_length_b  14.670(2)
_cell_length_c  15.508(2)
_cell_angle_alpha  91.439(14)
_cell_angle_beta  99.301(12)
_cell_angle_gamma  106.954(12)
_cell_volume  2632.5(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.467
_diffrn_ambient_temperature  295(2)
_refine_ls_R_factor_obs  0.0420
_refine_ls_wR_factor_obs  0.1108
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.69296(4) 0.20286(4) 0.15255(3) 0.0282(2) Uani 1 d . .
S1 S 0.51032(9) 0.18267(9) 0.12660(7) 0.0383(3) Uani 1 d . .
S2 S 0.69931(11) 0.24080(10) 0.28795(7) 0.0445(3) Uani 1 d . .
N1 N 0.4091(4) 0.1940(3) -0.0355(4) 0.0447(11) Uani 1 d . .
H1NA H 0.3496(47) 0.1938(35) -0.0079(33) 0.051(15) Uiso 1 d . .
H1NB H 0.4046(49) 0.1915(40) -0.0823(37) 0.052(20) Uiso 1 d . .
N2 N 0.5849(3) 0.1680(3) -0.0260(2) 0.0322(8) Uani 1 d . .
N3 N 0.6718(3) 0.1490(2) 0.0340(2) 0.0286(8) Uani 1 d . .
N4 N 0.8696(5) 0.2221(3) 0.4061(3) 0.0463(11) Uani 1 d . .
H4NA H 0.8132(44) 0.2088(34) 0.4386(33) 0.044(15) Uiso 1 d . .
H4NB H 0.9366(52) 0.2194(40) 0.4248(37) 0.063(19) Uiso 1 d . .
N5 N 0.9071(3) 0.2292(3) 0.2657(2) 0.0368(9) Uani 1 d . .
N6 N 0.8588(3) 0.2455(2) 0.1813(2) 0.0313(8) Uani 1 d . .
C1 C 0.5035(4) 0.1812(3) 0.0133(3) 0.0316(10) Uani 1 d . .
C2 C 0.7351(3) 0.1055(3) -0.0007(3) 0.0300(10) Uani 1 d . .
C3 C 0.8302(5) 0.0083(4) -0.1831(4) 0.0520(14) Uani 1 d . .
H3A H 0.8661(43) -0.0388(36) -0.1879(32) 0.051(15) Uiso 1 d . .
C4 C 0.8041(6) 0.0596(5) -0.2515(4) 0.065(2) Uani 1 d . .
H4A H 0.8245(53) 0.0449(44) -0.3020(42) 0.083(20) Uiso 1 d . .
C5 C 0.7524(5) 0.1303(5) -0.2422(4) 0.060(2) Uani 1 d . .
H5A H 0.7446(49) 0.1707(42) -0.2833(39) 0.067(18) Uiso 1 d . .
C6 C 0.7221(4) 0.1486(4) -0.1627(3) 0.0443(12) Uani 1 d . .
H6A H 0.6877(37) 0.1952(32) -0.1584(28) 0.034(12) Uiso 1 d . .
C7 C 0.7457(4) 0.0967(3) -0.0940(3) 0.0347(10) Uani 1 d . .
C8 C 0.8034(4) 0.0277(3) -0.1031(3) 0.0368(11) Uani 1 d . .
C9 C 0.8304(4) -0.0079(3) -0.0173(3) 0.0358(11) Uani 1 d . .
C10 C 0.7972(3) 0.0436(3) 0.0463(3) 0.0308(10) Uani 1 d . .
C11 C 0.8104(4) 0.0216(3) 0.1332(3) 0.0369(11) Uani 1 d . .
H11A H 0.7757(42) 0.0506(35) 0.1821(33) 0.057(15) Uiso 1 d . .
C12 C 0.8574(4) -0.0522(3) 0.1557(3) 0.0430(12) Uani 1 d . .
H12A H 0.8703(39) -0.0705(32) 0.2214(32) 0.047(13) Uiso 1 d . .
C13 C 0.8906(4) -0.1026(4) 0.0922(4) 0.0492(13) Uani 1 d . .
H13A H 0.9178(42) -0.1517(37) 0.1141(32) 0.051(14) Uiso 1 d . .
C14 C 0.8765(4) -0.0812(4) 0.0053(4) 0.0454(12) Uani 1 d . .
H14A H 0.8993(38) -0.1172(33) -0.0429(31) 0.046(13) Uiso 1 d . .
C15 C 0.8368(4) 0.2288(3) 0.3205(3) 0.0355(11) Uani 1 d . .
C16 C 0.9310(4) 0.2831(3) 0.1308(3) 0.0331(10) Uani 1 d . .
C17 C 1.2051(5) 0.3392(4) 0.0511(5) 0.059(2) Uani 1 d . .
H17A H 1.2264(48) 0.3633(40) -0.0020(37) 0.065(17) Uiso 1 d . .
C18 C 1.2793(5) 0.3165(4) 0.1170(5) 0.068(2) Uani 1 d . .
H18A H 1.3560(53) 0.3216(40) 0.1100(36) 0.071(17) Uiso 1 d . .
C19 C 1.2447(5) 0.2843(5) 0.1933(5) 0.067(2) Uani 1 d . .
H19A H 1.2878(48) 0.2694(38) 0.2326(36) 0.053(17) Uiso 1 d . .
C20 C 1.1328(4) 0.2712(4) 0.2071(4) 0.0527(14) Uani 1 d . .
H20A H 1.1105(44) 0.2570(37) 0.2610(35) 0.055(16) Uiso 1 d . .
C21 C 1.0561(4) 0.2934(3) 0.1403(3) 0.0397(11) Uani 1 d . .
C22 C 1.0920(4) 0.3277(3) 0.0630(3) 0.0444(12) Uani 1 d . .
C23 C 0.9972(4) 0.3487(3) 0.0059(3) 0.0425(12) Uani 1 d . .
C24 C 0.9001(4) 0.3242(3) 0.0468(3) 0.0352(10) Uani 1 d . .
C25 C 0.8043(5) 0.3507(3) 0.0129(3) 0.0402(11) Uani 1 d . .
H25A H 0.7452(36) 0.3364(28) 0.0376(26) 0.020(11) Uiso 1 d . .
C26 C 0.8025(5) 0.3952(4) -0.0647(3) 0.0518(13) Uani 1 d . .
H26A H 0.7364(41) 0.4111(33) -0.0859(30) 0.042(13) Uiso 1 d . .
C27 C 0.8951(6) 0.4150(4) -0.1066(4) 0.063(2) Uani 1 d . .
H27A H 0.8894(47) 0.4467(40) -0.1584(38) 0.067(17) Uiso 1 d . .
C28 C 0.9921(6) 0.3921(4) -0.0721(4) 0.058(2) Uani 1 d . .
H28A H 1.0553(45) 0.4102(36) -0.0891(33) 0.048(16) Uiso 1 d . .
Ni2 Ni 0.74714(5) 0.88013(4) 0.40790(3) 0.0289(2) Uani 1 d . .
S21 S 0.83964(11) 0.97614(8) 0.52011(7) 0.0388(3) Uani 1 d . .
S22 S 0.69733(11) 0.99142(8) 0.34145(7) 0.0400(3) Uani 1 d . .
N21 N 0.9749(4) 0.9212(4) 0.6474(3) 0.0470(12) Uani 1 d . .
H1ND H 1.0069(52) 0.8707(45) 0.6728(40) 0.081(20) Uiso 1 d . .
H1NC H 1.0046(41) 0.9638(34) 0.6490(32) 0.020(16) Uiso 1 d . .
N22 N 0.8579(3) 0.8008(2) 0.5509(2) 0.0347(9) Uani 1 d . .
N23 N 0.7633(3) 0.7795(2) 0.4819(2) 0.0306(8) Uani 1 d . .
N24 N 0.5412(4) 0.9517(4) 0.1966(3) 0.0467(11) Uani 1 d . .
H4ND H 0.5392(45) 1.0099(42) 0.2061(34) 0.058(17) Uiso 1 d . .
H4NC H 0.5074(40) 0.9216(34) 0.1551(32) 0.031(14) Uiso 1 d . .
N25 N 0.6127(3) 0.8285(2) 0.2355(2) 0.0351(9) Uani 1 d . .
N26 N 0.6986(3) 0.8086(2) 0.2955(2) 0.0296(8) Uani 1 d . .
C31 C 0.8938(4) 0.8918(3) 0.5743(3) 0.0323(10) Uani 1 d . .
C32 C 0.7056(4) 0.6889(3) 0.4675(3) 0.0322(10) Uani 1 d . .
C33 C 0.6866(7) 0.4381(4) 0.4449(4) 0.068(2) Uani 1 d . .
H33A H 0.6295(49) 0.3825(43) 0.4108(37) 0.070(17) Uiso 1 d . .
C34 C 0.7886(7) 0.4318(5) 0.4921(5) 0.080(2) Uani 1 d . .
H34A H 0.8080(53) 0.3721(48) 0.4858(40) 0.086(20) Uiso 1 d . .
C35 C 0.8669(6) 0.5104(4) 0.5395(4) 0.068(2) Uani 1 d . .
H35A H 0.9355(44) 0.5127(35) 0.5742(33) 0.050(15) Uiso 1 d . .
C36 C 0.8464(5) 0.5982(4) 0.5413(4) 0.0500(13) Uani 1 d . .
H36A H 0.9012(48) 0.6529(41) 0.5755(35) 0.065(17) Uiso 1 d . .
C37 C 0.7448(4) 0.6055(3) 0.4926(3) 0.0387(11) Uani 1 d . .
C38 C 0.6635(5) 0.5243(3) 0.4452(3) 0.0470(13) Uani 1 d . .
C39 C 0.5647(4) 0.5519(3) 0.4000(3) 0.0448(12) Uani 1 d . .
C40 C 0.5895(4) 0.6510(3) 0.4127(3) 0.0360(11) Uani 1 d . .
C41 C 0.5070(4) 0.6956(4) 0.3820(3) 0.0466(12) Uani 1 d . .
H41A H 0.5210(38) 0.7590(35) 0.3971(29) 0.037(13) Uiso 1 d . .
C42 C 0.4010(5) 0.6393(5) 0.3357(4) 0.060(2) Uani 1 d . .
H42A H 0.3396(50) 0.6684(40) 0.3131(37) 0.071(17) Uiso 1 d . .
C43 C 0.3775(5) 0.5425(5) 0.3213(4) 0.065(2) Uani 1 d . .
H43A H 0.2959(59) 0.5054(47) 0.2861(42) 0.097(21) Uiso 1 d . .
C44 C 0.4574(5) 0.4976(4) 0.3540(4) 0.065(2) Uani 1 d . .
H44A H 0.4374(45) 0.4283(42) 0.3455(34) 0.061(16) Uiso 1 d . .
C45 C 0.6099(4) 0.9164(3) 0.2526(3) 0.0337(10) Uani 1 d . .
C46 C 0.7303(4) 0.7344(3) 0.2733(3) 0.0296(10) Uani 1 d . .
C47 C 0.6939(5) 0.4984(4) 0.1729(4) 0.0514(13) Uani 1 d . .
H47A H 0.7420(38) 0.4570(33) 0.1786(29) 0.038(12) Uiso 1 d . .
C48 C 0.5851(5) 0.4727(4) 0.1218(4) 0.0589(15) Uani 1 d . .
H48A H 0.5607(55) 0.4105(48) 0.0845(43) 0.096(21) Uiso 1 d . .
C49 C 0.5189(5) 0.5342(4) 0.1158(4) 0.0547(14) Uani 1 d . .
H49A H 0.4410(53) 0.5122(43) 0.0800(39) 0.079(19) Uiso 1 d . .
C50 C 0.5592(4) 0.6248(3) 0.1602(3) 0.0415(12) Uani 1 d . .
H50A H 0.5149(38) 0.6624(32) 0.1568(28) 0.033(13) Uiso 1 d . .
C51 C 0.6676(4) 0.6515(3) 0.2107(3) 0.0317(10) Uani 1 d . .
C52 C 0.7352(4) 0.5884(3) 0.2176(3) 0.0374(11) Uani 1 d . .
C53 C 0.8444(4) 0.6326(3) 0.2761(3) 0.0368(11) Uani 1 d . .
C54 C 0.8419(4) 0.7215(3) 0.3111(3) 0.0323(10) Uani 1 d . .
C55 C 0.9399(4) 0.7837(4) 0.3606(3) 0.0359(11) Uani 1 d . .
H55A H 0.9387(38) 0.8410(35) 0.3793(29) 0.039(13) Uiso 1 d . .
C56 C 1.0399(4) 0.7573(4) 0.3760(3) 0.0450(12) Uani 1 d . .
H56A H 1.1046(45) 0.8013(36) 0.4120(33) 0.053(15) Uiso 1 d . .
C57 C 1.0424(5) 0.6697(4) 0.3446(3) 0.0512(14) Uani 1 d . .
H57A H 1.1127(45) 0.6536(35) 0.3548(32) 0.053(14) Uiso 1 d . .
C58 C 0.9443(5) 0.6060(4) 0.2946(3) 0.0487(13) Uani 1 d . .
H58A H 0.9451(39) 0.5454(35) 0.2697(30) 0.046(13) Uiso 1 d . .
O1W O 0.6669(6) 0.1711(7) 0.5132(4) 0.181(4) Uani 1 d . .
H1WA H 0.6728(6) 0.1905(7) 0.5252(4) 0.272 Uiso 1 d R .
H1WB H 0.5986(6) 0.0927(7) 0.5289(4) 0.272 Uiso 1 d R .
O2W O 0.4101(13) 0.1444(15) 0.3513(11) 0.154(8) Uani 0.47(2) d PU .
H2WA H 0.3438(13) 0.0819(15) 0.3723(11) 0.231 Uiso 0.47(2) d PR 1
H2WB H 0.3203(13) 0.1419(15) 0.3190(11) 0.231 Uiso 0.47(2) d PR 1
O2W' O 0.4544(14) 0.1955(16) 0.4080(12) 0.199(8) Uani 0.53(2) d PU 2
H2WD H 0.4596(14) 0.1179(16) 0.4356(12) 0.298 Uiso 0.53(2) d PR 2
H2WC H 0.4837(14) 0.2379(16) 0.4108(12) 0.298 Uiso 0.53(2) d PR 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 0.0289(3) 0.0344(3) 0.0224(3) -0.0007(2) 0.0030(2) 0.0120(2)
S1 0.0319(6) 0.0573(8) 0.0308(6) 0.0054(5) 0.0077(5) 0.0197(6)
S2 0.0504(8) 0.0657(8) 0.0260(6) -0.0032(5) 0.0045(5) 0.0322(7)
N1 0.037(3) 0.063(3) 0.039(3) 0.005(2) 0.001(2) 0.025(2)
N2 0.029(2) 0.043(2) 0.025(2) 0.001(2) -0.001(2) 0.013(2)
N3 0.026(2) 0.034(2) 0.025(2) -0.0009(15) 0.003(2) 0.009(2)
N4 0.050(3) 0.060(3) 0.028(2) 0.000(2) -0.002(2) 0.021(2)
N5 0.037(2) 0.045(2) 0.024(2) -0.001(2) -0.001(2) 0.011(2)
N6 0.035(2) 0.034(2) 0.024(2) -0.001(2) 0.001(2) 0.011(2)
C1 0.029(2) 0.031(2) 0.032(2) 0.002(2) 0.002(2) 0.007(2)
C2 0.026(2) 0.033(2) 0.028(2) -0.002(2) 0.004(2) 0.006(2)
C3 0.053(3) 0.061(4) 0.047(3) -0.007(3) 0.021(3) 0.019(3)
C4 0.082(4) 0.079(4) 0.038(3) -0.006(3) 0.030(3) 0.021(4)
C5 0.080(4) 0.072(4) 0.037(3) 0.011(3) 0.021(3) 0.028(3)
C6 0.051(3) 0.046(3) 0.037(3) 0.002(2) 0.013(2) 0.013(3)
C7 0.031(2) 0.040(3) 0.031(2) -0.005(2) 0.007(2) 0.006(2)
C8 0.031(2) 0.041(3) 0.036(3) -0.008(2) 0.009(2) 0.005(2)
C9 0.025(2) 0.036(3) 0.044(3) -0.007(2) 0.008(2) 0.006(2)
C10 0.021(2) 0.034(2) 0.034(3) -0.003(2) 0.003(2) 0.005(2)
C11 0.031(2) 0.037(3) 0.037(3) -0.003(2) -0.001(2) 0.005(2)
C12 0.035(3) 0.041(3) 0.046(3) 0.001(2) -0.004(2) 0.006(2)
C13 0.035(3) 0.037(3) 0.071(4) 0.003(3) 0.000(3) 0.010(2)
C14 0.033(3) 0.043(3) 0.058(3) -0.011(3) 0.006(2) 0.011(2)
C15 0.044(3) 0.029(2) 0.029(3) -0.004(2) -0.003(2) 0.009(2)
C16 0.033(2) 0.029(2) 0.035(2) -0.003(2) 0.004(2) 0.007(2)
C17 0.050(4) 0.041(3) 0.088(5) 0.002(3) 0.029(3) 0.007(3)
C18 0.033(3) 0.050(4) 0.122(6) -0.001(4) 0.023(4) 0.009(3)
C19 0.036(3) 0.056(4) 0.103(6) 0.003(4) -0.004(4) 0.013(3)
C20 0.033(3) 0.054(3) 0.065(4) 0.005(3) 0.000(3) 0.010(2)
C21 0.033(3) 0.032(3) 0.052(3) -0.003(2) 0.008(2) 0.006(2)
C22 0.039(3) 0.034(3) 0.059(3) -0.002(2) 0.017(2) 0.006(2)
C23 0.044(3) 0.038(3) 0.044(3) 0.000(2) 0.015(2) 0.004(2)
C24 0.036(3) 0.031(2) 0.034(2) 0.001(2) 0.006(2) 0.004(2)
C25 0.044(3) 0.036(3) 0.040(3) 0.006(2) 0.012(3) 0.009(2)
C26 0.058(4) 0.047(3) 0.049(3) 0.007(3) 0.001(3) 0.018(3)
C27 0.082(5) 0.059(4) 0.047(3) 0.018(3) 0.016(3) 0.016(3)
C28 0.064(4) 0.056(4) 0.056(4) 0.012(3) 0.029(3) 0.010(3)
Ni2 0.0349(3) 0.0258(3) 0.0239(3) -0.0026(2) -0.0012(2) 0.0098(2)
S21 0.0521(7) 0.0325(6) 0.0295(6) -0.0066(5) -0.0054(5) 0.0164(5)
S22 0.0552(8) 0.0287(6) 0.0329(6) -0.0034(5) -0.0069(5) 0.0161(5)
N21 0.055(3) 0.038(3) 0.040(3) -0.004(2) -0.008(2) 0.009(3)
N22 0.041(2) 0.032(2) 0.028(2) -0.002(2) -0.002(2) 0.011(2)
N23 0.034(2) 0.032(2) 0.025(2) -0.0001(15) 0.003(2) 0.011(2)
N24 0.051(3) 0.040(3) 0.046(3) -0.006(2) -0.016(2) 0.021(2)
N25 0.038(2) 0.032(2) 0.033(2) -0.002(2) -0.006(2) 0.014(2)
N26 0.033(2) 0.025(2) 0.026(2) -0.0012(15) -0.001(2) 0.007(2)
C31 0.036(2) 0.039(3) 0.021(2) -0.003(2) 0.002(2) 0.013(2)
C32 0.040(3) 0.030(3) 0.026(2) 0.000(2) 0.006(2) 0.009(2)
C33 0.106(5) 0.036(3) 0.059(4) -0.005(3) 0.005(4) 0.023(3)
C34 0.119(6) 0.044(4) 0.088(5) 0.006(3) 0.011(4) 0.043(4)
C35 0.073(4) 0.057(4) 0.078(4) 0.014(3) 0.002(4) 0.035(3)
C36 0.052(3) 0.037(3) 0.062(3) 0.014(3) 0.007(3) 0.015(3)
C37 0.047(3) 0.031(3) 0.039(3) 0.007(2) 0.014(2) 0.009(2)
C38 0.067(3) 0.030(3) 0.040(3) 0.005(2) 0.011(3) 0.008(2)
C39 0.050(3) 0.041(3) 0.034(3) -0.001(2) 0.007(2) -0.001(2)
C40 0.039(3) 0.034(3) 0.031(2) 0.001(2) 0.009(2) 0.003(2)
C41 0.043(3) 0.048(3) 0.047(3) 0.000(3) 0.011(2) 0.010(3)
C42 0.035(3) 0.079(5) 0.059(4) 0.006(3) 0.005(3) 0.010(3)
C43 0.047(3) 0.068(4) 0.060(4) 0.007(3) -0.002(3) -0.009(3)
C44 0.073(4) 0.043(3) 0.056(4) -0.003(3) 0.004(3) -0.011(3)
C45 0.037(3) 0.032(3) 0.031(2) 0.000(2) -0.001(2) 0.013(2)
C46 0.033(2) 0.027(2) 0.026(2) 0.002(2) 0.003(2) 0.007(2)
C47 0.057(3) 0.038(3) 0.061(3) -0.009(3) 0.013(3) 0.016(3)
C48 0.066(4) 0.041(3) 0.062(4) -0.021(3) 0.009(3) 0.007(3)
C49 0.050(3) 0.049(3) 0.051(3) -0.015(3) -0.002(3) 0.001(3)
C50 0.045(3) 0.035(3) 0.039(3) -0.006(2) -0.001(2) 0.009(2)
C51 0.039(3) 0.028(2) 0.028(2) 0.000(2) 0.009(2) 0.009(2)
C52 0.050(3) 0.031(3) 0.030(2) -0.002(2) 0.009(2) 0.010(2)
C53 0.046(3) 0.039(3) 0.030(2) 0.007(2) 0.010(2) 0.018(2)
C54 0.039(3) 0.032(2) 0.025(2) 0.003(2) 0.003(2) 0.012(2)
C55 0.040(3) 0.040(3) 0.029(2) 0.004(2) 0.006(2) 0.013(2)
C56 0.041(3) 0.063(4) 0.030(3) 0.009(2) 0.001(2) 0.017(3)
C57 0.045(3) 0.070(4) 0.047(3) 0.017(3) 0.008(3) 0.029(3)
C58 0.065(4) 0.047(3) 0.047(3) 0.007(3) 0.015(3) 0.032(3)
O1W 0.137(6) 0.361(12) 0.078(4) -0.026(5) -0.001(4) 0.139(7)
O2W 0.104(10) 0.222(18) 0.077(11) -0.006(10) 0.010(8) -0.036(10)
O2W' 0.106(11) 0.326(21) 0.139(13) -0.096(14) 0.004(10) 0.046(12)
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 N6 1.923(3) . ?
Ni1 N3 1.929(3) . ?
Ni1 S2 2.1420(12) . ?
Ni1 S1 2.1461(12) . ?
S1 C1 1.745(4) . ?
S2 C15 1.745(5) . ?
N1 C1 1.344(6) . ?
N2 C1 1.309(5) . ?
N2 N3 1.398(5) . ?
N3 C2 1.308(5) . ?
N4 C15 1.339(6) . ?
N5 C15 1.306(6) . ?
N5 N6 1.404(5) . ?
N6 C16 1.290(5) . ?
C2 C7 1.479(6) . ?
C2 C10 1.483(6) . ?
C3 C4 1.367(8) . ?
C3 C8 1.378(7) . ?
C4 C5 1.381(9) . ?
C5 C6 1.385(7) . ?
C6 C7 1.368(7) . ?
C7 C8 1.411(6) . ?
C8 C9 1.465(6) . ?
C9 C14 1.382(7) . ?
C9 C10 1.407(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.395(7) . ?
C12 C13 1.398(7) . ?
C13 C14 1.386(8) . ?
C16 C21 1.484(6) . ?
C16 C24 1.488(6) . ?
C17 C18 1.372(9) . ?
C17 C22 1.394(7) . ?
C18 C19 1.370(10) . ?
C19 C20 1.385(8) . ?
C20 C21 1.396(7) . ?
C21 C22 1.400(7) . ?
C22 C23 1.458(7) . ?
C23 C28 1.382(7) . ?
C23 C24 1.401(6) . ?
C24 C25 1.376(7) . ?
C25 C26 1.383(7) . ?
C26 C27 1.364(8) . ?
C27 C28 1.364(9) . ?
Ni2 N26 1.924(3) . ?
Ni2 N23 1.928(3) . ?
Ni2 S22 2.1367(12) . ?
Ni2 S21 2.1467(12) . ?
S21 C31 1.742(4) . ?
S22 C45 1.738(4) . ?
N21 C31 1.351(6) . ?
N22 C31 1.299(5) . ?
N22 N23 1.402(5) . ?
N23 C32 1.306(5) . ?
N24 C45 1.332(6) . ?
N25 C45 1.322(5) . ?
N25 N26 1.394(5) . ?
N26 C46 1.314(5) . ?
C32 C37 1.478(6) . ?
C32 C40 1.480(6) . ?
C33 C38 1.374(7) . ?
C33 C34 1.374(9) . ?
C34 C35 1.371(9) . ?
C35 C36 1.383(8) . ?
C36 C37 1.385(7) . ?
C37 C38 1.409(7) . ?
C38 C39 1.468(7) . ?
C39 C44 1.393(7) . ?
C39 C40 1.398(6) . ?
C40 C41 1.389(7) . ?
C41 C42 1.392(8) . ?
C42 C43 1.368(9) . ?
C43 C44 1.375(9) . ?
C46 C54 1.470(6) . ?
C46 C51 1.472(6) . ?
C47 C48 1.381(8) . ?
C47 C52 1.389(7) . ?
C48 C49 1.375(8) . ?
C49 C50 1.395(7) . ?
C50 C51 1.374(6) . ?
C51 C52 1.409(6) . ?
C52 C53 1.454(6) . ?
C53 C58 1.384(7) . ?
C53 C54 1.411(6) . ?
C54 C55 1.377(6) . ?
C55 C56 1.381(7) . ?
C56 C57 1.372(8) . ?
C57 C58 1.390(8) . ?
O2W O2W' 1.10(2) . ?