#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051351.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_7051351
_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   'C24 H22 N10 Ni O3 S2'
_chemical_formula_weight  621.35
_symmetry_cell_setting  'Trigonal'
_symmetry_space_group_name_H-M  'P 32 1 2'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z+2/3'
 '-x+y, -x, z+1/3'
 '-y, -x, -z+1/3'
 '-x+y, y, -z+2/3'
 'x, x-y, -z'
_cell_length_a  10.696(4)
_cell_length_b  10.696(4)
_cell_length_c  19.748(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1956.6(12)
_cell_formula_units_Z  3
_cell_measurement_temperature  291(2)
_exptl_crystal_density_diffrn  1.582
_diffrn_ambient_temperature  291(2)
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 0.79919(4) 0.59838(8) 0.8333 0.0355(2) Uani 1 2 d S . .
S1 S 0.61335(14) 0.43127(13) 0.88329(7) 0.0528(4) Uani 1 1 d . . .
N1 N 0.4086(5) 0.4824(5) 0.9240(3) 0.0651(13) Uani 1 1 d . . .
H1A H 0.3735 0.5357 0.9364 0.078 Uiso 1 1 calc R . .
H1B H 0.3549 0.3900 0.9242 0.078 Uiso 1 1 calc R . .
N2 N 0.6246(4) 0.6851(4) 0.9052(2) 0.0424(10) Uani 1 1 d . . .
N3 N 0.7670(4) 0.7284(4) 0.89047(18) 0.0360(9) Uani 1 1 d . . .
N4 N 0.9857(5) 1.2424(4) 0.9293(2) 0.0451(10) Uani 1 1 d . . .
N5 N 1.2255(4) 1.1597(4) 0.9188(2) 0.0439(10) Uani 1 1 d . . .
C1 C 0.5436(5) 0.5420(5) 0.9050(2) 0.0436(12) Uani 1 1 d . . .
C2 C 0.8594(5) 0.8613(5) 0.9077(2) 0.0340(10) Uani 1 1 d . . .
C3 C 0.8637(6) 1.2474(5) 0.9369(2) 0.0515(13) Uani 1 1 d . . .
H3A H 0.8718 1.3376 0.9420 0.062 Uiso 1 1 calc R . .
C4 C 0.7272(6) 1.1280(6) 0.9376(2) 0.0520(13) Uani 1 1 d . . .
H4A H 0.6471 1.1394 0.9430 0.062 Uiso 1 1 calc R . .
C5 C 0.7089(5) 0.9917(6) 0.9303(2) 0.0454(12) Uani 1 1 d . . .
H5A H 0.6178 0.9097 0.9308 0.054 Uiso 1 1 calc R . .
C6 C 0.8339(5) 0.9829(5) 0.9222(2) 0.0358(10) Uani 1 1 d . . .
C7 C 0.9679(5) 1.1095(5) 0.9228(2) 0.0359(11) Uani 1 1 d . . .
C8 C 1.0828(5) 1.0730(4) 0.9160(2) 0.0365(11) Uani 1 1 d . . .
C9 C 1.0154(5) 0.9206(5) 0.9088(2) 0.0344(11) Uani 1 1 d . . .
C10 C 1.1000(5) 0.8567(5) 0.9107(2) 0.0362(11) Uani 1 1 d . . .
H10A H 1.0589 0.7568 0.9096 0.043 Uiso 1 1 calc R . .
C11 C 1.2475(5) 0.9462(6) 0.9143(3) 0.0482(13) Uani 1 1 d . . .
H11A H 1.3088 0.9080 0.9143 0.058 Uiso 1 1 calc R . .
C12 C 1.3030(5) 1.0947(5) 0.9180(3) 0.0494(12) Uani 1 1 d . . .
H12A H 1.4029 1.1529 0.9199 0.059 Uiso 1 1 calc R . .
O1W O 1.1758(5) 1.5532(5) 0.9331(3) 0.1037(17) Uani 1 1 d . . .
H1WA H 1.1049 1.4674 0.9317 0.124 Uiso 1 1 d R . .
H1WC H 1.1771 1.5995 0.8979 0.124 Uiso 0.50 1 d PR . .
H1WB H 1.1795 1.5898 1.0000 0.124 Uiso 1 2 d SR . .
O2W O 1.3625(5) 1.7249(10) 0.8333 0.163(5) Uani 1 2 d S . .
H2WB H 1.3449 1.7794 0.8085 0.196 Uiso 0.50 1 d PR . .
H2WA H 1.3860 1.6760 0.8080 0.196 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 0.0358(4) 0.0209(4) 0.0447(4) 0.000 0.0038(3) 0.0104(2)
S1 0.0449(7) 0.0258(6) 0.0775(9) 0.0048(6) 0.0173(6) 0.0101(5)
N1 0.035(3) 0.033(2) 0.110(4) -0.001(2) 0.018(3) 0.003(2)
N2 0.032(2) 0.033(2) 0.055(3) -0.0013(19) 0.0077(19) 0.0115(19)
N3 0.035(2) 0.025(2) 0.042(2) 0.0036(16) 0.0050(17) 0.0100(18)
N4 0.059(3) 0.027(2) 0.045(2) -0.0044(17) -0.005(2) 0.018(2)
N5 0.036(2) 0.029(2) 0.049(2) 0.0015(17) -0.0023(17) 0.004(2)
C1 0.038(3) 0.032(3) 0.050(3) 0.000(2) 0.006(2) 0.009(2)
C2 0.037(3) 0.025(2) 0.034(2) 0.0013(19) 0.0017(19) 0.011(2)
C3 0.075(4) 0.043(3) 0.051(3) -0.005(2) 0.000(3) 0.040(3)
C4 0.054(3) 0.054(3) 0.060(3) -0.003(3) 0.002(3) 0.036(3)
C5 0.045(3) 0.039(3) 0.050(3) -0.004(2) 0.006(2) 0.020(2)
C6 0.041(3) 0.033(3) 0.031(2) -0.0027(18) -0.0012(19) 0.017(2)
C7 0.047(3) 0.024(3) 0.032(2) -0.0029(18) -0.004(2) 0.015(2)
C8 0.046(3) 0.025(2) 0.031(2) -0.0007(18) -0.001(2) 0.013(2)
C9 0.036(3) 0.024(2) 0.030(2) -0.0004(18) 0.0027(19) 0.005(2)
C10 0.043(3) 0.025(2) 0.039(3) -0.0015(19) -0.003(2) 0.015(2)
C11 0.046(3) 0.050(3) 0.050(3) 0.002(2) 0.002(2) 0.025(3)
C12 0.033(3) 0.038(3) 0.068(3) 0.002(2) 0.001(2) 0.010(2)
O1W 0.080(4) 0.065(3) 0.156(4) -0.010(3) 0.022(3) 0.029(3)
O2W 0.225(11) 0.112(7) 0.115(6) 0.000 -0.018(7) 0.056(4)
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 N3 1.951(4) 5_656 ?
Ni1 N3 1.951(4) . ?
Ni1 S1 2.1369(15) 5_656 ?
Ni1 S1 2.1369(15) . ?
S1 C1 1.740(5) . ?
N1 C1 1.308(6) . ?
N2 C1 1.330(6) . ?
N2 N3 1.383(5) . ?
N3 C2 1.307(6) . ?
N4 C3 1.341(7) . ?
N4 C7 1.343(6) . ?
N5 C12 1.322(7) . ?
N5 C8 1.334(6) . ?
C2 C9 1.459(6) . ?
C2 C6 1.484(6) . ?
C3 C4 1.378(8) . ?
C4 C5 1.377(8) . ?
C5 C6 1.396(7) . ?
C6 C7 1.396(7) . ?
C7 C8 1.470(7) . ?
C8 C9 1.422(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.379(7) . ?
C11 C12 1.392(7) . ?