#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006653.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_2006653
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1649
_journal_page_last  1650
_publ_section_title
;
 The Hydrated Tosylate of Dimeric 2'-Hydroxy-4-N-methylstilbazolium
;
loop_
_publ_author_name
  'Zhang, De-Chun'
  'Zhang, Tian-Zhu'
  'Zhang, Yan-Qiu'
  'Fei, Zheng-Hao'
  'Yu, Kai-bei'
_chemical_formula_moiety  '(C28 H28 N2 O2)  2+ , 2(C7 H7 S O3) - , 2H2 O'
_chemical_formula_sum  'C42 H46 N2 O10 S2'
_chemical_formula_structural  'C28 H28 N2 O2  2+,2(C7 H7 S O3 -),2(H2 O)'
_chemical_formula_weight  802.92
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x,-y,-z'
_cell_length_a  8.7040(10)
_cell_length_b  9.1160(10)
_cell_length_c  12.968(2)
_cell_angle_alpha  84.690(10)
_cell_angle_beta  76.630(10)
_cell_angle_gamma  80.35
_cell_volume  985.3(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.353
_diffrn_ambient_temperature  295(2)
_refine_ls_R_factor_obs  .0378
_refine_ls_wR_factor_obs  .0975
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S  .35226(6)  .29517(6)  .93054(4)  .0521(2) Uani d . 1 . S
  O(1)  .2684(2)  .1905(2)  .89905(14)  .0833(6) Uani d . 1 . O
  O(2)  .2441(2)  .4311(2)  .96810(12)  .0691(5) Uani d . 1 . O
  O(3)  .4481(2)  .2358(2) 1.00588(13)  .0719(5) Uani d . 1 . O
  O(4)  .0568(2)  -.3151(2)  .67967(11)  .0489(4) Uani d . 1 . O
  O(5)  -.0010(2)  .5152(2)  .85767(13)  .0596(4) Uani d . 1 . O
  N  -.1513(2)  .1211(2)  .88472(11)  .0418(4) Uani d . 1 . N
  C(1)  .7658(4)  .5600(5)  .5386(3)  .0825(9) Uani d . 1 . C
  C(2)  .6702(2)  .4847(2)  .6352(2)  .0542(5) Uani d . 1 . C
  C(3)  .5663(3)  .3901(3)  .6266(2)  .0620(6) Uani d . 1 . C
  C(4)  .4717(3)  .3292(3)  .7151(2)  .0570(6) Uani d . 1 . C
  C(5)  .4809(2)  .3613(2)  .8154(2)  .0452(5) Uani d . 1 . C
  C(6)  .5873(3)  .4527(2)  .8252(2)  .0515(5) Uani d . 1 . C
  C(7)  .6804(3)  .5133(3)  .7359(2)  .0564(6) Uani d . 1 . C
  C(8)  .1776(2)  -.2350(2)  .67447(13)  .0364(4) Uani d . 1 . C
  C(9)  .2767(2)  -.2599(2)  .74661(15)  .0426(5) Uani d . 1 . C
  C(10)  .3927(2)  -.1722(2)  .7396(2)  .0465(5) Uani d . 1 . C
  C(11)  .4149(2)  -.0620(2)  .6597(2)  .0483(5) Uani d . 1 . C
  C(12)  .3172(2)  -.0394(2)  .5869(2)  .0439(5) Uani d . 1 . C
  C(13)  .1971(2)  -.1241(2)  .59332(13)  .0357(4) Uani d . 1 . C
  C(14)  .0791(2)  -.0998(2)  .52247(13)  .0353(4) Uani d . 1 . C
  C(15)  -.0946(2)  -.0188(2)  .57186(13)  .0354(4) Uani d . 1 . C
  C(16)  -.1194(2)  .0354(2)  .68094(13)  .0346(4) Uani d . 1 . C
  C(17)  -.2176(2)  -.0273(2)  .76734(14)  .0410(4) Uani d . 1 . C
  C(18)  -.2336(2)  .0171(2)  .8677(2)  .0456(5) Uani d . 1 . C
  C(19)  -.0562(3)  .1849(2)  .8036(2)  .0484(5) Uani d . 1 . C
  C(20)  -.0397(2)  .1452(2)  .70210(15)  .0452(5) Uani d . 1 . C
  C(21)  -.1688(4)  .1675(3)  .9939(2)  .0604(6) Uani d . 1 . C
  H(4O)  .048(3)  -.364(3)  .735(2)  .074(8) Uiso d . 1 . H
  H(5OA)  .070(4)  .489(3)  .887(2)  .103(12) Uiso d . 1 . H
  H(5OB)  -.080(4)  .543(4)  .911(3)  .106(11) Uiso d . 1 . H
  H(1A)  .779(4)  .506(4)  .484(3)  .102(12) Uiso d . 1 . H
  H(1B)  .847(5)  .591(5)  .553(3)  .156(18) Uiso d . 1 . H
  H(1C)  .704(4)  .662(4)  .518(3)  .130(13) Uiso d . 1 . H
  H(3)  .562(3)  .371(3)  .558(2)  .078(8) Uiso d . 1 . H
  H(4)  .409(3)  .269(2)  .7082(17)  .054(6) Uiso d . 1 . H
  H(6)  .588(2)  .472(2)  .8909(17)  .053(6) Uiso d . 1 . H
  H(7)  .748(3)  .578(3)  .746(2)  .079(8) Uiso d . 1 . H
  H(9)  .263(2)  -.338(2)  .7989(15)  .041(5) Uiso d . 1 . H
  H(10)  .458(2)  -.192(2)  .7887(16)  .051(6) Uiso d . 1 . H
  H(11)  .499(3)  .005(2)  .6560(16)  .053(6) Uiso d . 1 . H
  H(12)  .332(2)  .035(2)  .5340(15)  .043(5) Uiso d . 1 . H
  H(14)  .070(2)  -.194(2)  .5005(13)  .034(5) Uiso d . 1 . H
  H(15)  -.170(2)  -.0821(18)  .5737(13)  .027(4) Uiso d . 1 . H
  H(17)  -.278(3)  -.101(2)  .7565(16)  .054(6) Uiso d . 1 . H
  H(18)  -.303(3)  -.022(2)  .9270(18)  .059(6) Uiso d . 1 . H
  H(19)  -.007(3)  .258(3)  .8206(17)  .061(7) Uiso d . 1 . H
  H(20)  .025(2)  .193(2)  .6505(16)  .048(6) Uiso d . 1 . H
  H(21A)  -.208(3)  .093(3)  1.041(2)  .075(8) Uiso d . 1 . H
  H(21B)  -.077(3)  .183(3)  1.002(2)  .081(9) Uiso d . 1 . H
  H(21C)  -.247(3)  .252(3)  1.007(2)  .089(9) Uiso d . 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
  S  .0496(3)  .0549(3)  .0539(3)  -.0095(2)  -.0177(2)  .0059(2)
  O(1)  .0965(14)  .0897(13)  .0776(12)  -.0512(11)  -.0255(10)  .0076(10)
  O(2)  .0589(10)  .0756(11)  .0623(10)  .0039(8)  -.0047(8)  .0025(8)
  O(3)  .0662(10)  .0819(11)  .0697(11)  -.0106(9)  -.0307(8)  .0240(9)
  O(4)  .0620(9)  .0523(8)  .0405(8)  -.0212(7)  -.0245(7)  .0131(7)
  O(5)  .0571(10)  .0760(11)  .0453(9)  -.0131(9)  -.0154(9)  .0149(8)
  N  .0448(9)  .0493(9)  .0292(8)  .0012(7)  -.0097(7)  -.0034(7)
  C(1)  .075(2)  .098(2)  .068(2)  -.022(2)  .001(2)  .000(2)
  C(2)  .0447(12)  .0541(13)  .0585(14)  .0010(10)  -.0062(10)  -.0035(10)
  C(3)  .072(2)  .0632(15)  .0501(14)  -.0081(12)  -.0108(12)  -.0121(11)
  C(4)  .0655(15)  .0503(13)  .0611(15)  -.0156(12)  -.0185(12)  -.0087(11)
  C(5)  .0430(11)  .0407(10)  .0519(12)  .0011(9)  -.0161(9)  -.0024(9)
  C(6)  .0480(12)  .0561(13)  .0538(13)  -.0056(10)  -.0205(11)  -.0016(10)
  C(7)  .0439(12)  .0570(13)  .071(2)  -.0096(10)  -.0189(11)  .0011(11)
  C(8)  .0391(10)  .0388(10)  .0313(9)  -.0042(8)  -.0088(8)  -.0022(7)
  C(9)  .0475(11)  .0455(11)  .0343(10)  -.0028(9)  -.0137(9)  .0052(9)
  C(10)  .0423(11)  .0616(13)  .0387(11)  -.0031(10)  -.0192(9)  -.0012(9)
  C(11)  .0416(11)  .0600(13)  .0475(12)  -.0132(10)  -.0162(9)  .0014(10)
  C(12)  .0456(11)  .0483(11)  .0389(10)  -.0100(9)  -.0134(9)  .0077(9)
  C(13)  .0401(10)  .0393(10)  .0281(9)  -.0026(8)  -.0106(7)  -.0024(7)
  C(14)  .0441(11)  .0359(10)  .0287(9)  -.0095(8)  -.0129(8)  .0019(7)
  C(15)  .0399(10)  .0392(10)  .0311(9)  -.0136(8)  -.0131(8)  .0046(7)
  C(16)  .0345(9)  .0393(9)  .0304(9)  -.0047(8)  -.0106(7)  .0033(7)
  C(17)  .0407(11)  .0473(11)  .0369(10)  -.0119(9)  -.0110(8)  .0042(8)
  C(18)  .0446(11)  .0538(12)  .0336(10)  -.0083(10)  -.0019(9)  .0066(9)
  C(19)  .0551(13)  .0519(12)  .0418(11)  -.0171(10)  -.0101(10)  -.0056(9)
  C(20)  .0508(12)  .0530(12)  .0329(10)  -.0211(10)  -.0032(9)  .0007(9)
  C(21)  .068(2)  .078(2)  .0330(12)  .0023(15)  -.0119(11)  -.0141(12)
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
  S O(1) . 1.433(2) no
  S O(3) . 1.439(2) no
  S O(2) . 1.473(2) no
  S C(5) . 1.770(2) no
  O(4) C(8) . 1.363(2) no
  N C(19) . 1.332(3) ?
  N C(18) . 1.342(3) ?
  N C(21) . 1.482(3) no
  C(1) C(2) . 1.511(4) ?
  C(2) C(3) . 1.378(3) ?
  C(2) C(7) . 1.380(3) ?
  C(3) C(4) . 1.379(3) ?
  C(4) C(5) . 1.382(3) ?
  C(5) C(6) . 1.380(3) ?
  C(6) C(7) . 1.378(3) ?
  C(8) C(13) . 1.392(2) ?
  C(8) C(9) . 1.392(2) ?
  C(9) C(10) . 1.372(3) ?
  C(10) C(11) . 1.378(3) ?
  C(11) C(12) . 1.391(3) ?
  C(12) C(13) . 1.383(3) ?
  C(13) C(14) . 1.507(2) no
  C(14) C(15) 2_556 1.553(2) YES
  C(14) C(15) . 1.583(2) YES
  C(15) C(16) . 1.498(2) no
  C(15) C(14) 2_556 1.553(2) ?
  C(16) C(17) . 1.384(2) ?
  C(16) C(20) . 1.389(3) ?
  C(17) C(18) . 1.368(3) ?
  C(19) C(20) . 1.367(3) ?