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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001975.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_2001975
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 324
_journal_page_last 326
loop_
_publ_author_name
'Bermejo, E.'
'Castineiras, A.'
'Dominguez, R.'
'Strahle, J.'
'Hiller, W.'
_chemical_formula_moiety 'C16 H24 N2 Ni1 O2 S2,2(Cl1 O4)'
_chemical_formula_sum 'C16 H24 Cl2 N2 Ni1 O10 S2'
_chemical_formula_weight 598.12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_cell_length_a 11.6390(10)
_cell_length_b 13.2160(10)
_cell_length_c 15.698(2)
_cell_angle_alpha  90
_cell_angle_beta 107.480(10)
_cell_angle_gamma  90
_cell_volume 2303.2
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.725
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1232
_exptl_absorpt_coefficient_mu 1.3072
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.70930
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .97018(4) -.01087(4) .24140(3) .0188(2)
S(1) 1.18215(9) -.03997(8) .26749(7) .0263(4)
S(2) 1.01205(9) .08313(8) .61469(6) .0239(4)
N(1) .9996(3) .1308(3) .3053(2) .0240(10)
N(2) .9526(3) -.1513(3) .1752(2) .0220(10)
C(1) .9193(4) .1583(3) .3472(3) .024(2)
C(2) .9237(4) .2493(4) .3908(3) .032(2)
C(3) 1.0159(5) .3156(4) .3930(3) .037(2)
C(4) 1.0990(4) .2877(4) .3511(3) .037(2)
C(5) 1.0903(4) .1960(3) .3078(3) .027(2)
C(6) 1.1830(4) .1683(3) .2620(3) .033(2)
C(7) 1.2616(4) .0780(4) .3043(3) .033(2)
C(8) 1.2171(4) -.1132(4) .3695(3) .035(2)
C(9) 1.1500(4) -.0810(4) .4327(3) .033(2)
C(10) .9545(4) -.2175(3) .3691(3) .030(2)
C(11) .8629(4) -.2391(3) .2784(3) .028(2)
C(12) .9132(4) -.2387(3) .2006(3) .023(2)
C(13) .9186(4) -.3283(3) .1565(3) .030(2)
C(14) .9643(4) -.3300(4) .0848(3) .032(2)
C(15) 1.0055(4) -.2407(4) .0592(3) .032(2)
C(16) .9979(4) -.1538(3) .1058(3) .027(2)
O(1) .7797(2) .0041(2) .2088(2) .0270(10)
O(2) .9417(3) .0708(2) .1217(2) .0280(10)
Cl(1) .37380(10)
   .12819(9) .61252(7) .0394(5)
O(11) .3657(5) .2283(3) .6339(3) .101(3)
O(12) .3229(4) .0664(3) .6654(3) .092(2)
O(13) .4944(5) .1071(6) .6272(5) .179(5)
O(14) .3181(7) .1111(6) .5263(3) .194(5)
Cl(2) .70311(9) -.06421(8) -.04713(7) .0290(5)
O(21) 1.3088(3) .5060(3) .4549(2) .050(2)
O(22) 1.1606(3) .5300(3) .5250(2) .051(2)
O(23) 1.1121(3) .5495(3) .3702(2) .048(2)
O(24) 1.2336(3) .6685(3) .4662(3) .050(2)
H1 .855(6) .110(5) .342(4) ?
H2 .865(6) .272(5) .417(4) ?
H3 1.028(6) .388(5) .422(4) ?
H4 1.162(6) .336(5) .352(4) ?
H11 .744(6) -.029(5) .242(4) ?
H12 .756(5) -.007(5) .158(4) ?
H21 .902(6) .051(5) .080(4) ?
H22 .911(6) .125(5) .133(4) ?
H61 1.138(6) .157(5) .199(4) ?
H62 1.237(6) .223(5) .269(4) ?
H71 1.284(6) .078(5) .378(4) ?
H72 1.331(6) .078(5) .283(4) ?
H81 1.305(6) -.109(5) .401(4) ?
H82 1.190(5) -.178(5) .348(4) ?
H91 1.173(6) -.129(5) .482(4) ?
H92 1.174(5) -.015(5) .452(4) ?
H101 .925(6) -.235(5) .413(4) ?
H102 1.043(6) -.250(5) .376(4) ?
H111 .830(6) -.301(5) .280(4) ?
H112 .798(5) -.188(5) .264(4) ?
H131 .891(6) -.390(5) .177(4) ?
H141 .957(6) -.393(5) .060(4) ?
H151 1.043(6) -.239(5) .009(4) ?
H161 1.029(6) -.089(5) .095(4) ?