#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051353.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_7051353
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
 'Liu Ze-Hua'
 'Duan Chun-ying'
 'Li Ji-hui'
 'Xiao-Zeng, You'
_chemical_formula_sum  'C42 H30 N4 Ni S4'
_chemical_formula_weight  777.65
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  8.9236(11)
_cell_length_b  21.696(3)
_cell_length_c  18.933(2)
_cell_angle_alpha  90.00
_cell_angle_beta  100.772(12)
_cell_angle_gamma  90.00
_cell_volume  3600.9(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.434
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0490
_refine_ls_wR_factor_obs  0.1103
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 0.11162(6) 0.24510(2) 0.76095(3) 0.0422(2) Uani 1 d . .
S1 S 0.26950(14) 0.16931(5) 0.77975(6) 0.0560(3) Uani 1 d . .
S2 S -0.07295(13) 0.18106(4) 0.73111(6) 0.0555(3) Uani 1 d . .
S3 S 0.5737(2) 0.17321(6) 0.86864(7) 0.0718(4) Uani 1 d . .
S4 S -0.37604(15) 0.21021(6) 0.64872(7) 0.0667(3) Uani 1 d . .
N1 N 0.4232(4) 0.27418(14) 0.8173(2) 0.0489(8) Uani 1 d . .
N2 N 0.2917(4) 0.29693(14) 0.7726(2) 0.0429(8) Uani 1 d . .
N3 N -0.1846(4) 0.29639(14) 0.7112(2) 0.0482(8) Uani 1 d . .
N4 N -0.0463(4) 0.30672(13) 0.7585(2) 0.0433(8) Uani 1 d . .
C1 C 0.4201(5) 0.2149(2) 0.8211(2) 0.0479(10) Uani 1 d . .
C2 C 0.3025(4) 0.3548(2) 0.7530(2) 0.0430(9) Uani 1 d . .
C3 C 0.5446(7) 0.5123(2) 0.8387(3) 0.0752(15) Uani 1 d . .
H3A H 0.5915(7) 0.5489(2) 0.8563(3) 0.090 Uiso 1 calc R .
C4 C 0.4240(6) 0.5140(2) 0.7818(3) 0.0682(14) Uani 1 d . .
H4A H 0.3883(6) 0.5514(2) 0.7613(3) 0.082 Uiso 1 calc R .
C5 C 0.5967(6) 0.4575(2) 0.8699(3) 0.0700(14) Uani 1 d . .
H5A H 0.6783(6) 0.4575(2) 0.9085(3) 0.084 Uiso 1 calc R .
C6 C 0.5292(5) 0.4017(2) 0.8447(2) 0.0574(11) Uani 1 d . .
H6A H 0.5642(5) 0.3646(2) 0.8663(2) 0.069 Uiso 1 calc R .
C7 C 0.4095(5) 0.4029(2) 0.7870(2) 0.0492(10) Uani 1 d . .
C8 C 0.3565(5) 0.4593(2) 0.7555(2) 0.0501(10) Uani 1 d . .
C9 C 0.2294(5) 0.4480(2) 0.6964(2) 0.0513(11) Uani 1 d . .
C10 C 0.1963(5) 0.3843(2) 0.6938(2) 0.0450(9) Uani 1 d . .
C11 C 0.0908(5) 0.3597(2) 0.6385(2) 0.0578(11) Uani 1 d . .
H11A H 0.0743(5) 0.3174(2) 0.6351(2) 0.069 Uiso 1 calc R .
C12 C 0.0096(6) 0.3997(3) 0.5880(3) 0.0734(14) Uani 1 d . .
H12A H -0.0627(6) 0.3841(3) 0.5505(3) 0.088 Uiso 1 calc R .
C13 C 0.0355(6) 0.4627(3) 0.5931(3) 0.076(2) Uani 1 d . .
H13A H -0.0228(6) 0.4890(3) 0.5601(3) 0.091 Uiso 1 calc R .
C14 C 0.1461(6) 0.4871(2) 0.6463(3) 0.0680(13) Uani 1 d . .
H14A H 0.1646(6) 0.5293(2) 0.6484(3) 0.082 Uiso 1 calc R .
C15 C 0.7200(5) 0.2307(2) 0.8921(3) 0.0676(13) Uani 1 d . .
H15A H 0.7970(5) 0.2353(2) 0.8655(3) 0.081 Uiso 1 calc R .
C16 C 0.7142(5) 0.2713(2) 0.9561(2) 0.0530(11) Uani 1 d . .
C17 C 0.6128(6) 0.2644(2) 1.0010(3) 0.0670(13) Uani 1 d . .
H17A H 0.5402(6) 0.2331(2) 0.9930(3) 0.080 Uiso 1 calc R .
C18 C 0.6180(7) 0.3044(3) 1.0595(3) 0.081(2) Uani 1 d . .
H18A H 0.5486(7) 0.2996(3) 1.0901(3) 0.097 Uiso 1 calc R .
C19 C 0.7230(8) 0.3501(3) 1.0720(3) 0.088(2) Uani 1 d . .
H19A H 0.7241(8) 0.3769(3) 1.1104(3) 0.105 Uiso 1 calc R .
C20 C 0.8269(7) 0.3568(3) 1.0282(3) 0.089(2) Uani 1 d . .
H20A H 0.9007(7) 0.3875(3) 1.0372(3) 0.106 Uiso 1 calc R .
C21 C 0.8215(6) 0.3177(2) 0.9708(3) 0.0718(14) Uani 1 d . .
H21A H 0.8923(6) 0.3226(2) 0.9409(3) 0.086 Uiso 1 calc R .
C22 C -0.2054(5) 0.2379(2) 0.6986(2) 0.0482(10) Uani 1 d . .
C23 C -0.0348(5) 0.3617(2) 0.7880(2) 0.0435(9) Uani 1 d . .
C24 C -0.0860(8) 0.5275(2) 0.7883(4) 0.092(2) Uani 1 d . .
H24A H -0.0373(8) 0.5600(2) 0.8154(4) 0.111 Uiso 1 calc R .
C25 C -0.2002(9) 0.5386(3) 0.7305(4) 0.106(3) Uani 1 d . .
H25A H -0.2286(9) 0.5791(3) 0.7188(4) 0.127 Uiso 1 calc R .
C26 C -0.2752(7) 0.4910(3) 0.6888(3) 0.088(2) Uani 1 d . .
H26A H -0.3528(7) 0.5000(3) 0.6501(3) 0.106 Uiso 1 calc R .
C27 C -0.2340(6) 0.4295(2) 0.7050(3) 0.0667(13) Uani 1 d . .
H27A H -0.2828(6) 0.3973(2) 0.6776(3) 0.080 Uiso 1 calc R .
C28 C -0.1186(5) 0.4187(2) 0.7630(3) 0.0541(11) Uani 1 d . .
C29 C -0.0444(6) 0.4668(2) 0.8057(3) 0.0666(14) Uani 1 d . .
C30 C 0.0744(6) 0.4419(2) 0.8621(3) 0.0679(14) Uani 1 d . .
C31 C 0.0796(5) 0.3779(2) 0.8520(2) 0.0519(11) Uani 1 d . .
C32 C 0.1704(5) 0.3414(2) 0.9018(2) 0.0634(12) Uani 1 d . .
H32A H 0.1693(5) 0.2988(2) 0.8970(2) 0.076 Uiso 1 calc R .
C33 C 0.2643(7) 0.3699(3) 0.9598(3) 0.092(2) Uani 1 d . .
H33A H 0.3279(7) 0.3461(3) 0.9937(3) 0.111 Uiso 1 calc R .
C34 C 0.2638(9) 0.4328(4) 0.9673(4) 0.120(3) Uani 1 d . .
H34A H 0.3292(9) 0.4511(4) 1.0055(4) 0.144 Uiso 1 calc R .
C35 C 0.1694(8) 0.4687(3) 0.9199(4) 0.106(2) Uani 1 d . .
H35A H 0.1686(8) 0.5111(3) 0.9263(4) 0.127 Uiso 1 calc R .
C36 C -0.4898(5) 0.2792(2) 0.6294(2) 0.0617(12) Uani 1 d . .
H36A H -0.5601(5) 0.2908(2) 0.6576(2) 0.074 Uiso 1 calc R .
C37 C -0.4663(5) 0.3172(2) 0.5660(2) 0.0577(11) Uani 1 d . .
C38 C -0.5544(7) 0.3690(3) 0.5501(3) 0.090(2) Uani 1 d . .
H38A H -0.6252(7) 0.3792(3) 0.5785(3) 0.108 Uiso 1 calc R .
C39 C -0.5396(9) 0.4064(3) 0.4926(4) 0.115(2) Uani 1 d . .
H39A H -0.5973(9) 0.4422(3) 0.4839(4) 0.137 Uiso 1 calc R .
C40 C -0.4415(8) 0.3910(3) 0.4491(3) 0.094(2) Uani 1 d . .
H40A H -0.4338(8) 0.4154(3) 0.4096(3) 0.112 Uiso 1 calc R .
C41 C -0.3550(7) 0.3402(3) 0.4636(3) 0.086(2) Uani 1 d . .
H41A H -0.2866(7) 0.3298(3) 0.4340(3) 0.103 Uiso 1 calc R .
C42 C -0.3663(6) 0.3029(2) 0.5219(3) 0.0706(14) Uani 1 d . .
H42A H -0.3053(6) 0.2680(2) 0.5311(3) 0.085 Uiso 1 calc 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 0.0539(3) 0.0280(3) 0.0461(3) -0.0010(2) 0.0128(2) -0.0008(2)
S1 0.0688(7) 0.0308(5) 0.0662(7) -0.0050(5) 0.0072(6) 0.0055(5)
S2 0.0634(7) 0.0304(5) 0.0731(8) -0.0007(5) 0.0136(6) -0.0077(5)
S3 0.0817(9) 0.0484(7) 0.0777(9) -0.0060(6) -0.0045(7) 0.0241(6)
S4 0.0664(8) 0.0524(7) 0.0759(8) -0.0027(6) -0.0006(6) -0.0152(6)
N1 0.054(2) 0.036(2) 0.056(2) -0.002(2) 0.012(2) 0.007(2)
N2 0.052(2) 0.032(2) 0.047(2) -0.0005(14) 0.014(2) 0.0034(14)
N3 0.050(2) 0.037(2) 0.056(2) -0.001(2) 0.007(2) -0.004(2)
N4 0.051(2) 0.031(2) 0.050(2) -0.0045(14) 0.014(2) -0.0046(14)
C1 0.058(3) 0.040(2) 0.046(2) -0.002(2) 0.011(2) 0.010(2)
C2 0.050(2) 0.034(2) 0.048(2) 0.001(2) 0.017(2) 0.001(2)
C3 0.095(4) 0.047(3) 0.084(4) -0.006(3) 0.018(3) -0.020(3)
C4 0.088(4) 0.036(2) 0.084(4) 0.007(2) 0.023(3) -0.006(2)
C5 0.078(4) 0.055(3) 0.072(3) -0.003(2) 0.002(3) -0.014(3)
C6 0.063(3) 0.041(2) 0.066(3) 0.003(2) 0.007(2) -0.004(2)
C7 0.057(3) 0.038(2) 0.056(3) 0.000(2) 0.019(2) 0.000(2)
C8 0.057(3) 0.036(2) 0.061(3) 0.007(2) 0.020(2) -0.004(2)
C9 0.063(3) 0.043(2) 0.053(3) 0.012(2) 0.025(2) 0.006(2)
C10 0.052(2) 0.043(2) 0.045(2) 0.007(2) 0.020(2) 0.002(2)
C11 0.069(3) 0.060(3) 0.048(2) 0.003(2) 0.018(2) -0.003(2)
C12 0.078(4) 0.094(4) 0.047(3) 0.007(3) 0.008(3) -0.002(3)
C13 0.090(4) 0.079(4) 0.059(3) 0.029(3) 0.016(3) 0.007(3)
C14 0.081(4) 0.060(3) 0.067(3) 0.021(3) 0.024(3) 0.006(3)
C15 0.054(3) 0.084(3) 0.066(3) -0.022(3) 0.016(2) 0.004(2)
C16 0.052(3) 0.057(3) 0.049(2) 0.009(2) 0.008(2) 0.014(2)
C17 0.073(3) 0.071(3) 0.060(3) 0.002(2) 0.018(3) -0.002(3)
C18 0.097(4) 0.092(4) 0.057(3) 0.005(3) 0.026(3) 0.017(4)
C19 0.121(5) 0.066(4) 0.067(4) -0.010(3) -0.006(4) 0.020(4)
C20 0.099(5) 0.065(3) 0.092(4) -0.003(3) -0.006(4) -0.002(3)
C21 0.067(3) 0.072(3) 0.078(4) 0.011(3) 0.018(3) 0.004(3)
C22 0.056(3) 0.044(2) 0.045(2) -0.001(2) 0.011(2) -0.010(2)
C23 0.053(2) 0.031(2) 0.051(2) 0.000(2) 0.022(2) -0.005(2)
C24 0.116(5) 0.039(3) 0.136(6) -0.005(3) 0.061(5) 0.004(3)
C25 0.144(6) 0.041(3) 0.157(7) 0.023(4) 0.093(6) 0.030(4)
C26 0.098(5) 0.067(4) 0.110(5) 0.031(3) 0.047(4) 0.035(3)
C27 0.074(3) 0.048(3) 0.085(4) 0.014(2) 0.030(3) 0.012(2)
C28 0.065(3) 0.032(2) 0.073(3) 0.004(2) 0.031(3) 0.005(2)
C29 0.088(4) 0.033(2) 0.092(4) -0.012(2) 0.050(3) -0.002(2)
C30 0.077(4) 0.050(3) 0.084(4) -0.023(3) 0.035(3) -0.013(2)
C31 0.061(3) 0.043(2) 0.057(3) -0.012(2) 0.027(2) -0.007(2)
C32 0.066(3) 0.071(3) 0.056(3) -0.011(2) 0.020(2) -0.006(3)
C33 0.093(4) 0.118(5) 0.061(3) -0.027(3) 0.002(3) -0.008(4)
C34 0.138(7) 0.123(6) 0.091(5) -0.058(5) -0.001(5) -0.022(5)
C35 0.134(6) 0.070(4) 0.117(5) -0.054(4) 0.027(5) -0.026(4)
C36 0.053(3) 0.072(3) 0.064(3) 0.004(2) 0.021(2) 0.003(2)
C37 0.053(3) 0.066(3) 0.054(3) -0.010(2) 0.009(2) -0.011(2)
C38 0.091(4) 0.090(4) 0.099(4) 0.020(4) 0.045(4) 0.027(3)
C39 0.133(6) 0.097(5) 0.120(6) 0.041(4) 0.041(5) 0.035(4)
C40 0.097(5) 0.100(5) 0.084(4) 0.029(4) 0.017(4) -0.007(4)
C41 0.084(4) 0.118(5) 0.062(3) 0.001(3) 0.028(3) -0.007(4)
C42 0.072(3) 0.078(3) 0.065(3) -0.004(3) 0.020(3) 0.004(3)
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 N4 1.936(3) . ?
Ni1 N2 1.939(3) . ?
Ni1 S2 2.1482(12) . ?
Ni1 S1 2.1512(12) . ?
S1 C1 1.733(4) . ?
S2 C22 1.738(4) . ?
S3 C1 1.745(4) . ?
S3 C15 1.801(5) . ?
S4 C22 1.742(4) . ?
S4 C36 1.808(5) . ?
N1 C1 1.290(5) . ?
N1 N2 1.402(4) . ?
N2 C2 1.317(5) . ?
N3 C22 1.299(5) . ?
N3 N4 1.401(4) . ?
N4 C23 1.314(4) . ?
C2 C10 1.472(5) . ?
C2 C7 1.478(5) . ?
C3 C5 1.370(7) . ?
C3 C4 1.374(7) . ?
C4 C8 1.380(6) . ?
C5 C6 1.397(6) . ?
C6 C7 1.378(6) . ?
C7 C8 1.406(5) . ?
C8 C9 1.457(6) . ?
C9 C14 1.381(6) . ?
C9 C10 1.413(5) . ?
C10 C11 1.378(6) . ?
C11 C12 1.391(6) . ?
C12 C13 1.387(7) . ?
C13 C14 1.377(7) . ?
C15 C16 1.505(6) . ?
C16 C17 1.362(6) . ?
C16 C21 1.381(6) . ?
C17 C18 1.401(7) . ?
C18 C19 1.354(8) . ?
C19 C20 1.361(8) . ?
C20 C21 1.373(7) . ?
C23 C31 1.474(6) . ?
C23 C28 1.475(5) . ?
C24 C25 1.369(9) . ?
C24 C29 1.392(7) . ?
C25 C26 1.392(9) . ?
C26 C27 1.402(6) . ?
C27 C28 1.378(6) . ?
C28 C29 1.407(6) . ?
C29 C30 1.460(7) . ?
C30 C35 1.381(8) . ?
C30 C31 1.403(6) . ?
C31 C32 1.374(6) . ?
C32 C33 1.395(7) . ?
C33 C34 1.371(9) . ?
C34 C35 1.355(9) . ?
C36 C37 1.502(6) . ?
C37 C42 1.367(6) . ?
C37 C38 1.373(7) . ?
C38 C39 1.383(8) . ?
C39 C40 1.351(9) . ?
C40 C41 1.345(8) . ?
C41 C42 1.387(7) . ?
_cod_database_code 7051353