#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011688.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_2011688
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  72
_journal_page_last  75
_publ_section_title
;
Metabolic pathways of dithiocarbamates from laboratory powder diffraction data
;
loop_
_publ_author_name
  'Chernyshev, Vladimir V.'
  'Paseshnichenko, Ksenia A.'
  'Makarov, Vadim A.'
  'Sonneveld, Eduard J.'
  'Schenk, Hendrik'
_chemical_formula_moiety  'C11 H17 N5 O2 S2'
_chemical_formula_sum  'C11 H17 N5 O2 S2'
_chemical_formula_weight  315.42
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a  20.013(6)
_cell_length_b  13.456(3)
_cell_length_c  11.424(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3076.0(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.362
_diffrn_ambient_temperature  295(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .3906(2)  -.1648(3)  .5588(5)  .066(2) Uiso d . 1 . N
  C2  .3696(3)  -.0882(5)  .6208(5)  .066(2) Uiso d . 1 . C
  N3  .3695(2)  .0092(3)  .5902(4)  .066(2) Uiso d . 1 . N
  C4  .3954(3)  .0298(4)  .4842(5)  .066(2) Uiso d . 1 . C
  C5  .4222(3)  -.0491(4)  .4153(6)  .066(2) Uiso d . 1 . C
  C6  .4194(3)  -.1519(5)  .4533(6)  .066(2) Uiso d . 1 . C
  N5  .4461(2)  -.0229(3)  .2952(4)  .066(2) Uiso d . 1 . N
  O51  .4908(2)  .0335(2)  .2807(3)  .066(2) Uiso d . 1 . O
  O52  .4137(2)  -.0564(3)  .2149(3)  .066(2) Uiso d . 1 . O
  N6  .4451(3)  -.2341(4)  .3978(5)  .066(2) Uiso d . 1 . N
  C7  .4324(3)  -.3310(6)  .4471(6)  .066(2) Uiso d . 1 . C
  C8  .4906(4)  -.2215(4)  .3020(6)  .066(2) Uiso d . 1 . C
  S4  .40220(10)
  .15580(10)
  .43060(10)
  .0550(10)
  Uiso d . 1 . S
  C9  .3193(3)  .1760(5)  .3820(5)  .066(2) Uiso d . 1 . C
  S3  .26980(10)
  .08550(10)
  .36050(10)
  .0610(10)
  Uiso d . 1 . S
  N4  .3065(3)  .2758(4)  .3657(5)  .066(2) Uiso d . 1 . N
  C10  .3568(3)  .3514(5)  .3923(6)  .066(2) Uiso d . 1 . C
  C11  .3484(3)  .4032(5)  .5106(7)  .066(2) Uiso d . 1 . C
  C12  .2415(4)  .3034(4)  .3165(6)  .066(2) Uiso d . 1 . C
  C13  .2414(4)  .3152(4)  .1833(7)  .066(2) Uiso d . 1 . C
  H71  .449(2)  -.391(2)  .405(3)  .051 Uiso d . 1 . H
  H72  .384(2)  -.338(3)  .460(3)  .051 Uiso d . 1 . H
  H73  .456(2)  -.332(3)  .526(3)  .051 Uiso d . 1 . H
  H81  .511(2)  -.282(2)  .265(4)  .051 Uiso d . 1 . H
  H82  .528(2)  -.181(2)  .335(3)  .051 Uiso d . 1 . H
  H83  .466(2)  -.184(3)  .242(3)  .051 Uiso d . 1 . H
  H131  .197(2)  .334(3)  .150(4)  .051 Uiso d . 1 . H
  H132  .255(2)  .250(2)  .147(3)  .051 Uiso d . 1 . H
  H133  .275(2)  .367(2)  .161(3)  .051 Uiso d . 1 . H
  H111  .384(2)  .455(2)  .528(3)  .051 Uiso d . 1 . H
  H112  .353(2)  .351(3)  .573(3)  .051 Uiso d . 1 . H
  H113  .305(2)  .437(3)  .515(3)  .051 Uiso d . 1 . H
  H121  .209(2)  .251(2)  .338(3)  .051 Uiso d . 1 . H
  H122  .228(2)  .369(2)  .352(3)  .051 Uiso d . 1 . H
  H101  .402(2)  .321(2)  .388(4)  .051 Uiso d . 1 . H
  H102  .353(2)  .405(2)  .330(3)  .051 Uiso d . 1 . H
  H2  .350(2)  -.105(2)  .699(3)  .051 Uiso d . 1 . H
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
  N1 C2 . 1.319(8) no
  N1 C6 . 1.347(9) no
  C2 N3 . 1.356(8) no
  C2 H2 . 1.00(3) no
  N3 C4 . 1.346(7) no
  C4 C5 . 1.426(8) no
  C4 S4 . 1.808(6) no
  C5 C6 . 1.451(9) no
  C5 N5 . 1.495(8) no
  C6 N6 . 1.375(9) no
  N5 O51 . 1.185(5) no
  N5 O52 . 1.210(6) no
  N6 C7 . 1.440(10)
  no
  N6 C8 . 1.434(9) no
  C7 H71 . 1.00(3) no
  C7 H72 .  .99(3) no
  C7 H73 . 1.02(4) no
  C8 H81 .  .99(4) no
  C8 H82 . 1.00(3) no
  C8 H83 .  .99(4) no
  S4 C9 . 1.771(6) no
  C9 S3 . 1.589(7) no
  C9 N4 . 1.380(9) no
  N4 C10 . 1.463(9) no
  N4 C12 . 1.460(10)
  no
  C10 C11 . 1.530(10)
  no
  C10 H101 .  .99(3) no
  C10 H102 . 1.01(3) no
  C11 H111 . 1.02(3) no
  C11 H112 . 1.01(4) no
  C11 H113 .  .98(3) no
  C12 C13 . 1.530(10)
  no
  C12 H121 . 1.00(3) no
  C12 H122 . 1.00(3) no
  C13 H131 . 1.00(4) no
  C13 H132 . 1.010(10)
  no
  C13 H133 . 1.00(3) no
_cod_database_code 2011688