#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200568.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_2200568
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o723
_journal_page_last  o724
_publ_section_title
;
(+)-N-{4-[(1S,2S)-2-(Dimethylamino)-1-(1H-imidazol-1-yl)propyl]phenyl}-
2-benzothiazolamine
;
loop_
_publ_author_name
  'Oswald M. Peeters  '
  'Norbert M. Blaton  '
  'Camiel J. De Ranter  '
_chemical_formula_moiety  'C21 H23 N5 S1'
_chemical_formula_sum  'C21 H23 N5 S1'
_chemical_formula_weight  377.51
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'X,Y,Z'
  '1/2-X,-Y,1/2+Z'
  '1/2+X,1/2-Y,-Z'
  '-X,1/2+Y,1/2-Z'
_cell_length_a  9.4442(9)
_cell_length_b  13.7250(10)
_cell_length_c  15.7030(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2035.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.232
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_type_symbol
  N1 .1766(4) .1146(2) .8725(2) .0660(10)
  aniso . . . N
  C2 .0559(7) .0493(4) .8739(4) .125(3) aniso . . . C
  C3 .2986(6) .0693(4) .9117(3) .103(2) aniso . . . C
  C4 .2092(5) .1578(2) .7885(2) .0620(10)
  aniso . . . C
  C5 .2273(8) .0851(3) .7160(3) .114(2) aniso . . . C
  C6 .0959(4) .2346(2) .7671(2) .0520(9) aniso . . . C
  N7 .0937(3) .3121(2) .8318(2) .0506(8) aniso . . . N
  C8 .2038(4) .3508(3) .8740(2) .0620(10)
  aniso . . . C
  N9 .1679(4) .4273(2) .9196(2) .0640(10)
  aniso . . . N
  C10 .0262(5) .4375(3) .9061(2) .072(2) aniso . . . C
  C11 -.0211(4) .3677(3) .8520(3) .0680(10)
  aniso . . . C
  C12 .1127(4) .2780(2) .6789(2) .0500(10)
  aniso . . . C
  C13 .2216(4) .3422(2) .6600(2) .0590(10)
  aniso . . . C
  C14 .2385(4) .3791(2) .5791(2) .0580(10)
  aniso . . . C
  C15 .1489(4) .3521(2) .5141(2) .0540(10)
  aniso . . . C
  C16 .0402(5) .2875(3) .5310(2) .0690(10)
  aniso . . . C
  C17 .0230(4) .2514(3) .6135(2) .0670(10)
  aniso . . . C
  N18 .1695(3) .3955(2) .4336(2) .0630(10)
  aniso . . . N
  C19 .1512(4) .3510(2) .3572(2) .0540(10)
  aniso . . . C
  S20 .19750(10)
  .41953(6) .26549(5) .0671(3) aniso . . . S
  C21 .1544(4) .3181(3) .2044(2) .0570(10)
  aniso . . . C
  C22 .1602(5) .3069(3) .1163(2) .0700(10)
  aniso . . . C
  C23 .1221(5) .2184(3) .0815(2) .0740(10)
  aniso . . . C
  C24 .0790(4) .1427(3) .1330(2) .0710(10)
  aniso . . . C
  C25 .0726(4) .1533(3) .2208(2) .0630(10)
  aniso . . . C
  C26 .1093(4) .2421(2) .2570(2) .0530(10)
  aniso . . . C
  N27 .1075(3) .2622(2) .3444(2) .0567(9) aniso . . . N
  H2A .0390 .0280 .9312 .157 iso calc C2 R H
  H2B .0750 -.0061 .8384 .157 iso calc C2 R H
  H2C -.0262 .0829 .8529 .157 iso calc C2 R H
  H3A .2736 .0463 .9675 .129 iso calc C3 R H
  H3B .3737 .1161 .9163 .129 iso calc C3 R H
  H3C .3294 .0154 .8774 .129 iso calc C3 R H
  H4 .2993 .1925 .7944 .077 iso calc C4 R H
  H5A .2903 .0340 .7336 .143 iso calc C5 R H
  H5B .2663 .1178 .6673 .143 iso calc C5 R H
  H5C .1370 .0578 .7015 .143 iso calc C5 R H
  H6 .0037 .2019 .7689 .065 iso calc C6 R H
  H8 .2954 .3262 .8713 .077 iso calc C8 R H
  H10 -.0301 .4856 .9305 .090 iso calc C10 R H
  H11 -.1133 .3595 .8326 .085 iso calc C11 R H
  H13 .2844 .3607 .7027 .074 iso calc C13 R H
  H14 .3115 .4229 .5681 .072 iso calc C14 R H
  H16 -.0209 .2682 .4877 .086 iso calc C16 R H
  H17 -.0508 .2084 .6247 .083 iso calc C17 R H
  H18 .1961 .4554 .4329 .079 iso calc N18 R H
  H22 .1892 .3581 .0816 .087 iso calc C22 R H
  H23 .1256 .2097 .0228 .092 iso calc C23 R H
  H24 .0537 .0835 .1085 .088 iso calc C24 R H
  H25 .0441 .1016 .2550 .078 iso calc C25 R 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
  N1 .081(2) .058(2) .059(2) -.006(2) -.012(2) .0090(10)
  C2 .149(5) .112(4) .115(4) -.063(4) -.047(4) .058(3)
  C3 .114(4) .109(3) .086(3) .019(4) -.016(3) .023(3)
  C4 .080(3) .053(2) .052(2) .000(2) .000(2) -.0010(10)
  C5 .198(6) .074(3) .071(3) .041(4) -.014(3) -.013(2)
  C6 .061(2) .0490(10)
  .0460(10)
  -.0100(10)
  -.002(2) -.0020(10)
  N7 .057(2) .0500(10)
  .0450(10)
  -.0070(10)
  .0030(10)
  .0010(10)
  C8 .063(2) .064(2) .059(2) -.006(2) -.001(2) -.009(2)
  N9 .086(3) .0560(10)
  .0500(10)
  -.011(2) .0040(10)
  -.0050(10)
  C10 .089(3) .064(2) .061(2) .008(2) .020(2) -.004(2)
  C11 .059(2) .071(2) .073(2) .000(2) .008(2) -.002(2)
  C12 .056(2) .048(2) .047(2) -.0080(10)
  -.0010(10)
  -.0010(10)
  C13 .066(2) .061(2) .050(2) -.016(2) -.007(2) .0030(10)
  C14 .065(2) .055(2) .054(2) -.014(2) .002(2) .0020(10)
  C15 .068(2) .051(2) .043(2) -.003(2) .0040(10)
  .0010(10)
  C16 .078(3) .084(2) .045(2) -.025(2) -.007(2) .004(2)
  C17 .072(3) .077(2) .050(2) -.028(2) -.001(2) .004(2)
  N18 .087(2) .0560(10)
  .0460(10)
  -.012(2) .0000(10)
  .0030(10)
  C19 .061(2) .053(2) .048(2) .001(2) .0030(10)
  .0020(10)
  S20 .0939(7) .0577(4) .0497(4) -.0013(5) .0044(4) .0080(3)
  C21 .060(2) .062(2) .049(2) .009(2) -.002(2) .0030(10)
  C22 .083(3) .078(2) .049(2) .010(2) -.001(2) .005(2)
  C23 .079(3) .092(3) .050(2) .011(2) -.004(2) -.006(2)
  C24 .066(2) .080(2) .066(2) .007(2) -.007(2) -.021(2)
  C25 .061(2) .064(2) .064(2) .001(2) .004(2) -.005(2)
  C26 .051(2) .058(2) .049(2) .0050(10)
  -.0020(10)
  .0000(10)
  N27 .063(2) .058(2) .0490(10)
  .0000(10)
  .0020(10)
  -.0010(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C2 1.449(7) no
  N1 C3 1.447(6) no
  N1 C4 1.480(4) no
  C2 H2A .960 no
  C2 H2B .960 no
  C2 H2C .960 no
  C3 H3A .960 no
  C3 H3B .960 no
  C3 H3C .960 no
  C4 C5 1.523(6) no
  C4 C6 1.539(5) no
  C4 H4 .980 no
  C5 H5A .960 no
  C5 H5B .960 no
  C5 H5C .960 no
  C6 N7 1.472(4) no
  C6 C12 1.517(4) no
  C6 H6 .980 no
  N7 C8 1.342(5) no
  N7 C11 1.363(5) no
  C8 N9 1.316(5) no
  C8 H8 .930 no
  N9 C10 1.362(6) no
  C10 C11 1.356(6) no
  C10 H10 .930 no
  C11 H11 .930 no
  C12 C13 1.387(5) no
  C12 C17 1.379(5) no
  C13 C14 1.378(5) no
  C13 H13 .930 no
  C14 C15 1.376(5) no
  C14 H14 .930 no
  C15 C16 1.382(5) no
  C15 N18 1.411(4) no
  C16 C17 1.397(5) no
  C16 H16 .930 no
  C17 H17 .930 no
  N18 C19 1.357(4) no
  N18 H18 .860 no
  C19 S20 1.775(3) no
  C19 N27 1.303(4) no
  S20 C21 1.739(4) no
  C21 C22 1.393(5) no
  C21 C26 1.397(5) no
  C22 C23 1.380(6) no
  C22 H22 .930 no
  C23 C24 1.378(6) no
  C23 H23 .930 no
  C24 C25 1.388(5) no
  C24 H24 .930 no
  C25 C26 1.389(5) no
  C25 H25 .930 no
  C26 N27 1.401(4) no