#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000607.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_2000607
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1652
_journal_page_last  1654
loop_
_publ_author_name
 'Koman, M.'
 'Jona, E.'
 'Durcanska, E.'
_chemical_formula_moiety  'C23 H45 N5 Ni1 S2'
_chemical_formula_sum  'C23 H45 N5 Ni1 S2'
_chemical_formula_weight  514.5
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  10.410(10)
_cell_length_b  10.63(2)
_cell_length_c  13.63(2)
_cell_angle_alpha  81.80(10)
_cell_angle_beta  76.60(10)
_cell_angle_gamma  69.80(10)
_cell_volume  1373.7
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.19
_exptl_crystal_density_meas  1.24
_exptl_crystal_F_000  556
_exptl_absorpt_coefficient_mu  0.87
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71070
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Ni .1140(3) .4805(2) .2285(2) .066(2)
 N1 .1515(15) .4159(16) .0925(11) .088(13)
 C1 .1575(17) .3443(18) .0329(15) .076(14)
 S1 .1797(6) .2424(5) -.0494(4) .096(4)
 N2 .1513(15) .5381(15) .3456(12) .067(13)
 C2 .1835(19) .609(2)   .3854(14) .076(16)
 S2 .2229(6) .7094(5) .4374(4) .096(5)
 N3 .180(15)   .2832(13) .2815(12) .072(11)
 C31 .1448(17) .2318(18) .3845(13) .061(13)
 C32 .198(3)   .0890(18) .4099(16) .084(16)
 C33 .358(3)   .0374(16) .3721(18) .088(15)
 C34 .391(3)   .088(3)   .2648(18) .092(19)
 C35 .329(2)   .2383(18) .2500(12) .066(16)
 C36 .1629(19) .0552(17) .5217(16) .082(14)
 C37 .547(3)   .038(2)   .2348(16) .122(18)
 N4 -.0975(13) .5249(14) .2573(11) .055(10)
 C41 -.171(2)   .5891(17) .3521(12) .062(14)
 C42 -.328(3)   .632(2)   .3560(14) .096(18)
 C43 -.3779(19) .525(2)   .3371(18) .094(17)
 C44 -.303(3)   .470(2)   .238(2)   .074(17)
 C45 -.148(3)   .4205(16) .2355(11) .073(14)
 C46 -.3942(19) .6867(18) .4561(16) .099(15)
 C47 -.346(2)   .363(2)   .2164(18) .15(2)
 N5 .127(2)   .6629(14) .1518(10) .065(11)
 C51 .275(2)   .653(2)   .1243(12) .072(17)
 C52 .301(3)   .770(2)   .0629(13) .082(18)
 C53 .211(3)   .8945(19) .1131(14) .077(16)
 C54 .061(2)   .9045(18) .1328(14) .075(16)
 C55 .0406(18) .785(2)   .1960(12) .065(14)
 C56 -.039(2)   .0417(19) .1901(13) .103(16)
 C57 .452(3)   .753(2)   .0508(16) .13(2)
 H1 .123 .229 .250 ?
 H2 .188 .286 .431 ?
 H3 .031 .275 .411 ?
 H4 .149 .039 .372 ?
 H5 .390 -.074 .385 ?
 H6 .404 .073 .422 ?
 H7 .354 .034 .221 ?
 H8 .362 .259 .168 ?
 H9 .381 .279 .289 ?
 H10 .195 -.0462 .543 ?
 H11 .047 .099 .549 ?
 H12 .209 .109 .561 ?
 H13 .601 -.070 .245 ?
 H14 .598 .086 .276 ?
 H15 .585 .066 .154 ?
 H16 -.140 .614 .204 ?
 H17 -.147 .505 .413 ?
 H18 -.132 .659 .367 ?
 H19 -.356 .719 .301 ?
 H20 -.489 .556 .345 ?
 H21 -.350 .439 .397 ?
 H22 -.334 .555 .181 ?
 H23 -.087 .385 .159 ?
 H24 -.118 .335 .289 ?
 H25 -.510 .731 .466 ?
 H26 -.361 .768 .473 ?
 H27 -.376 .609 .519 ?
 H28 -.452 .390 .215 ?
 H29 -.306 .277 .271 ?
 H30 -.285 .324 .141 ?
 H31 .075 .681 .084 ?
 H32 .311 .637 .194 ?
 H33 .329 .561 .083 ?
 H34 .271 .786 -.014 ?
 H35 .240 .889 .188 ?
 H36 .228 .986 .072 ?
 H37 -.006 1.013 .111 ?
 H38 -.074 .795 .212 ?
 H39 .063 .787 .271 ?
 H40 -.064 -.045 .177 ?
 H41 .010 .013 .258 ?
 H42 .048 .049 .126 ?
 H43 .480 .836 .004 ?
 H44 .516 .661 .012 ?
 H45 .479 .745 .123 ?