#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011575.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_2011575
loop_
_publ_author_name
'Shanmuga Sundara Raj, S.'
'Fun, Hoong-Kun'
'Wu, Ji'
'Tian, Yu-Peng'
'Xie, Fu-Xin'
'Shao, Ze-Huai'
'Li, Sheng-Li'
_publ_section_title
;
Intra- and intermolecular C---H...\p interactions in
bis[benzyl 3-(fluoren-9-ylidene)dithiocarbazato-N^3^,S]nickel(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1321
_journal_page_last               1322
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C42 H30 N4 Ni S4'
_chemical_formula_weight         777.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.94630(10)
_cell_length_b                   21.76050(10)
_cell_length_c                   19.0038(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3635.38(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.421
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011575
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 .61154(7) .25498(2) .26099(3) .0377(2) Uani d . 1 . . Ni
S1 .76954(15) .33064(5) .27980(7) .0515(3) Uani d . 1 . . S
S2 1.07291(17) .32700(6) .36874(8) .0652(4) Uani d . 1 . . S
S3 .42692(15) .31907(5) .23103(7) .0503(4) Uani d . 1 . . S
S4 .12382(16) .28982(6) .14885(8) .0615(4) Uani d . 1 . . S
N1 .7907(4) .20327(15) .27254(18) .0375(9) Uani d . 1 . . N
N2 .9229(4) .22562(16) .3174(2) .0430(9) Uani d . 1 . . N
N3 .4546(4) .19324(15) .25885(18) .0378(9) Uani d . 1 . . N
N4 .3158(4) .20386(16) .2115(2) .0443(9) Uani d . 1 . . N
C1 .8017(5) .14592(19) .2528(2) .0374(10) Uani d . 1 . . C
C2 .9092(5) .09752(18) .2868(2) .0389(11) Uani d . 1 . . C
C3 1.0306(6) .0983(2) .3445(3) .0502(13) Uani d . 1 . . C
H3A 1.0668 .1354 .3655 .060 Uiso calc R 1 . . H
C4 1.0967(6) .0431(2) .3703(3) .0627(15) Uani d . 1 . . C
H4A 1.1776 .0432 .4089 .075 Uiso calc R 1 . . H
C5 1.0435(7) -.0121(2) .3391(3) .0699(16) Uani d . 1 . . C
H5A 1.0889 -.0487 .3573 .084 Uiso calc R 1 . . H
C6 .9252(6) -.0138(2) .2820(3) .0603(14) Uani d . 1 . . C
H6A .8912 -.0511 .2611 .072 Uiso calc R 1 . . H
C7 .8568(5) .04084(19) .2558(2) .0445(12) Uani d . 1 . . C
C8 .7294(5) .0522(2) .1965(2) .0453(12) Uani d . 1 . . C
C9 .6460(6) .0129(2) .1462(3) .0622(15) Uani d . 1 . . C
H9A .6648 -.0292 .1480 .075 Uiso calc R 1 . . H
C10 .5347(7) .0376(3) .0935(3) .0713(17) Uani d . 1 . . C
H10A .4762 .0115 .0605 .086 Uiso calc R 1 . . H
C11 .5085(6) .1002(3) .0887(3) .0661(15) Uani d . 1 . . C
H11A .4352 .1156 .0518 .079 Uiso calc R 1 . . H
C12 .5903(6) .1405(2) .1383(2) .0527(13) Uani d . 1 . . C
H12A .5743 .1827 .1346 .063 Uiso calc R 1 . . H
C13 .6968(5) .1154(2) .1937(2) .0412(11) Uani d . 1 . . C
C14 .9202(5) .28486(19) .3210(2) .0433(11) Uani d . 1 . . C
C15 1.2187(6) .2699(2) .3921(3) .0601(14) Uani d . 1 . . C
H15A 1.2162 .2435 .3507 .072 Uiso calc R 1 . . H
H15B 1.3160 .2909 .4002 .072 Uiso calc R 1 . . H
C16 1.2146(6) .2288(2) .4563(2) .0469(12) Uani d . 1 . . C
C17 1.3210(6) .1829(3) .4707(3) .0677(15) Uani d . 1 . . C
H17A 1.3924 .1783 .4412 .081 Uiso calc R 1 . . H
C18 1.3249(8) .1428(3) .5283(4) .0806(18) Uani d . 1 . . C
H18A 1.3968 .1115 .5366 .097 Uiso calc R 1 . . H
C19 1.2216(9) .1503(3) .5720(3) .083(2) Uani d . 1 . . C
H19A 1.2226 .1240 .6107 .100 Uiso calc R 1 . . H
C20 1.1182(7) .1958(3) .5595(3) .0754(18) Uani d . 1 . . C
H20A 1.0497 .2009 .5903 .090 Uiso calc R 1 . . H
C21 1.1110(6) .2360(2) .5007(3) .0613(14) Uani d . 1 . . C
H21A 1.0375 .2666 .4922 .074 Uiso calc R 1 . . H
C22 .4644(5) .13843(19) .2876(2) .0405(11) Uani d . 1 . . C
C23 .5801(5) .1219(2) .3520(2) .0457(12) Uani d . 1 . . C
C24 .6712(6) .1586(3) .4014(3) .0586(14) Uani d . 1 . . C
H24A .6710 .2011 .3962 .070 Uiso calc R 1 . . H
C25 .7629(7) .1304(3) .4590(3) .089(2) Uani d . 1 . . C
H25A .8255 .1546 .4926 .106 Uiso calc R 1 . . H
C26 .7643(10) .0689(4) .4677(4) .116(3) Uani d . 1 . . C
H26A .8305 .0515 .5060 .140 Uiso calc R 1 . . H
C27 .6683(9) .0310(3) .4203(4) .098(2) Uani d . 1 . . C
H27A .6674 -.0112 .4276 .118 Uiso calc R 1 . . H
C28 .5728(7) .0579(2) .3613(3) .0630(15) Uani d . 1 . . C
C29 .4559(6) .0327(2) .3045(3) .0589(15) Uani d . 1 . . C
C30 .4138(9) -.0277(2) .2863(4) .091(2) Uani d . 1 . . C
H30A .4630 -.0603 .3126 .110 Uiso calc R 1 . . H
C31 .2976(9) -.0384(3) .2288(4) .092(2) Uani d . 1 . . C
H31A .2683 -.0787 .2167 .111 Uiso calc R 1 . . H
C32 .2239(8) .0097(3) .1886(4) .085(2) Uani d . 1 . . C
H32A .1454 .0012 .1504 .102 Uiso calc R 1 . . H
C33 .2660(6) .0704(2) .2049(3) .0626(15) Uani d . 1 . . C
H33A .2174 .1026 .1777 .075 Uiso calc R 1 . . H
C34 .3816(5) .08162(19) .2625(3) .0464(12) Uani d . 1 . . C
C35 .2941(5) .2623(2) .1982(2) .0447(12) Uani d . 1 . . C
C36 .0096(6) .2219(2) .1299(3) .0552(13) Uani d . 1 . . C
H36A .0281 .1961 .1723 .066 Uiso calc R 1 . . H
H36B -.0964 .2342 .1222 .066 Uiso calc R 1 . . H
C37 .0327(6) .1824(2) .0659(3) .0509(12) Uani d . 1 . . C
C38 .1341(6) .1969(3) .0225(3) .0674(15) Uani d . 1 . . C
H38A .1950 .2317 .0321 .081 Uiso calc R 1 . . H
C39 .1460(7) .1594(3) -.0365(3) .0773(17) Uani d . 1 . . C
H39A .2142 .1697 -.0660 .093 Uiso calc R 1 . . H
C40 .0593(8) .1085(3) -.0506(3) .090(2) Uani d . 1 . . C
H40A .0679 .0839 -.0896 .108 Uiso calc R 1 . . H
C41 -.0410(9) .0933(3) -.0074(4) .107(2) Uani d . 1 . . C
H41A -.1008 .0582 -.0166 .128 Uiso calc R 1 . . H
C42 -.0529(7) .1305(3) .0500(3) .0820(19) Uani d . 1 . . C
H42A -.1218 .1199 .0791 .098 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni1 .0558(4) .0275(3) .0339(3) .0009(3) .0195(3) .0011(2)
S1 .0728(9) .0306(6) .0522(8) -.0042(6) .0140(7) .0052(5)
S2 .0821(10) .0480(8) .0621(9) -.0234(7) .0043(8) .0056(7)
S3 .0659(9) .0298(6) .0585(8) .0073(5) .0203(7) .0006(5)
S4 .0689(9) .0537(8) .0603(9) .0145(7) .0076(7) .0027(7)
N1 .053(2) .032(2) .032(2) -.0064(17) .0184(18) .0006(16)
N2 .052(2) .035(2) .045(2) -.0080(18) .0181(19) -.0020(17)
N3 .050(2) .032(2) .035(2) .0102(17) .0190(18) .0029(16)
N4 .054(2) .036(2) .046(2) .0021(18) .0155(19) -.0030(18)
C1 .049(3) .036(2) .034(2) -.004(2) .025(2) .000(2)
C2 .049(3) .035(2) .039(3) .002(2) .026(2) -.002(2)
C3 .063(3) .037(3) .053(3) .001(2) .018(3) -.003(2)
C4 .078(4) .055(3) .056(3) .010(3) .014(3) .004(3)
C5 .097(5) .046(3) .069(4) .018(3) .022(4) .009(3)
C6 .083(4) .035(3) .068(4) .005(3) .028(3) -.007(3)
C7 .059(3) .039(3) .042(3) .004(2) .025(2) -.006(2)
C8 .060(3) .042(3) .042(3) -.005(2) .030(3) -.008(2)
C9 .085(4) .055(3) .054(3) -.012(3) .031(3) -.027(3)
C10 .094(5) .080(4) .042(3) -.011(4) .020(3) -.027(3)
C11 .076(4) .088(4) .037(3) -.002(3) .018(3) -.007(3)
C12 .071(4) .057(3) .038(3) -.003(3) .029(3) -.005(2)
C13 .052(3) .044(3) .034(3) -.002(2) .026(2) -.003(2)
C14 .061(3) .036(3) .037(3) -.010(2) .019(2) -.001(2)
C15 .059(3) .075(4) .050(3) -.018(3) .018(3) .000(3)
C16 .052(3) .057(3) .034(3) -.010(2) .012(2) -.007(2)
C17 .071(4) .076(4) .060(4) .000(3) .022(3) -.006(3)
C18 .095(5) .066(4) .076(5) .005(3) .004(4) .000(4)
C19 .122(6) .068(4) .053(4) -.017(4) -.001(4) .011(3)
C20 .103(5) .093(5) .036(3) -.022(4) .029(3) -.004(3)
C21 .068(4) .070(4) .051(3) .004(3) .027(3) .000(3)
C22 .053(3) .036(2) .041(3) .006(2) .029(2) .001(2)
C23 .061(3) .044(3) .041(3) .007(2) .030(2) .008(2)
C24 .065(3) .073(4) .041(3) .010(3) .019(3) .015(3)
C25 .096(5) .110(6) .061(4) .000(4) .018(4) .030(4)
C26 .134(7) .135(7) .077(5) .023(6) .011(5) .053(5)
C27 .132(6) .065(4) .105(6) .030(4) .040(5) .054(4)
C28 .084(4) .050(3) .066(4) .015(3) .043(3) .023(3)
C29 .084(4) .032(3) .075(4) .000(3) .050(3) .007(3)
C30 .125(6) .037(3) .135(7) -.006(4) .085(5) .010(4)
C31 .120(6) .048(4) .131(7) -.029(4) .079(5) -.025(4)
C32 .111(5) .063(4) .092(5) -.034(4) .052(4) -.027(4)
C33 .083(4) .051(3) .063(4) -.014(3) .039(3) -.013(3)
C34 .063(3) .030(2) .056(3) -.004(2) .039(3) -.003(2)
C35 .060(3) .044(3) .036(3) .010(2) .022(2) .001(2)
C36 .058(3) .063(3) .047(3) .012(3) .018(3) .001(3)
C37 .056(3) .061(3) .040(3) .006(3) .020(2) .006(2)
C38 .079(4) .078(4) .051(3) -.011(3) .027(3) .000(3)
C39 .083(4) .111(5) .047(3) .008(4) .034(3) .000(4)
C40 .104(5) .098(5) .069(5) .005(4) .022(4) -.032(4)
C41 .137(7) .101(6) .094(6) -.033(5) .055(5) -.034(4)
C42 .101(5) .080(4) .078(4) -.026(4) .050(4) -.018(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N1 . 1.937(3) y
Ni1 N3 . 1.938(4) y
Ni1 S3 . 2.1560(10) y
Ni1 S1 . 2.1560(10) y
S1 C14 . 1.741(5) y
S2 C14 . 1.752(4) y
S2 C15 . 1.796(5) y
S3 C35 . 1.746(5) y
S4 C35 . 1.740(5) y
S4 C36 . 1.796(5) y
N1 C1 . 1.312(5) ?
N1 N2 . 1.410(5) ?
N2 C14 . 1.291(5) ?
N3 C22 . 1.308(5) ?
N3 N4 . 1.410(5) ?
N4 C35 . 1.305(5) ?
C1 C13 . 1.480(6) ?
C1 C2 . 1.490(6) ?
C2 C3 . 1.393(6) ?
C2 C7 . 1.410(6) ?
C3 C4 . 1.388(6) ?
C4 C5 . 1.386(7) ?
C5 C6 . 1.368(7) ?
C6 C7 . 1.387(6) ?
C7 C8 . 1.467(6) ?
C8 C9 . 1.393(6) ?
C8 C13 . 1.405(6) ?
C9 C10 . 1.384(7) ?
C10 C11 . 1.382(7) ?
C11 C12 . 1.392(6) ?
C12 C13 . 1.394(6) ?
C15 C16 . 1.519(7) ?
C16 C21 . 1.372(7) ?
C16 C17 . 1.373(7) ?
C17 C18 . 1.394(8) ?
C18 C19 . 1.363(9) ?
C19 C20 . 1.346(8) ?
C20 C21 . 1.410(7) ?
C22 C34 . 1.474(6) ?
C22 C23 . 1.493(6) ?
C23 C24 . 1.379(6) ?
C23 C28 . 1.406(6) ?
C24 C25 . 1.382(7) ?
C25 C26 . 1.349(9) ?
C26 C27 . 1.393(9) ?
C27 C28 . 1.405(8) ?
C28 C29 . 1.464(7) ?
C29 C30 . 1.392(7) ?
C29 C34 . 1.420(6) ?
C30 C31 . 1.382(10) ?
C31 C32 . 1.388(9) ?
C32 C33 . 1.394(7) ?
C33 C34 . 1.381(7) ?
C36 C37 . 1.534(6) ?
C37 C42 . 1.366(7) ?
C37 C38 . 1.371(7) ?
C38 C39 . 1.408(7) ?
C39 C40 . 1.350(8) ?
C40 C41 . 1.365(9) ?
C41 C42 . 1.378(8) ?