#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101132.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_4101132
loop_
_publ_author_name
'Yoshikatsu Umezono'
'Wataru Fujita'
'Kunio Awaga'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057207i
_journal_year                    2006
_chemical_formula_moiety         'C18 H8 N5 S2 '
_chemical_formula_sum            'C18 H8 N5 S2'
_chemical_formula_weight         358.43
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.60(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.730(3)
_cell_length_b                   12.589(8)
_cell_length_c                   16.70(1)
_cell_measurement_temperature    293.1
_cell_volume                     781.6(10)
_exptl_crystal_density_diffrn    1.523
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C18 H8 N5 S2 '
_cod_database_code               4101132
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z
x,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.1253(6) -0.1413(1) 0.75775(9) 0.0589(6) Uani 1.00 1 d . . .
N1 N 1.150(2) -0.2500 0.7067(4) 0.057(3) Uani 1.00 1 d . . .
N2 N 0.450(2) 0.4235(4) 0.8386(3) 0.054(2) Uani 1.00 1 d . . .
N3 N 1.462(1) 0.0793(4) 0.4081(3) 0.043(2) Uani 1.00 1 d . . .
C1 C 0.786(2) 0.2500 0.6974(4) 0.026(3) Uani 1.00 1 d . . .
C2 C 1.389(2) 0.1533(5) 0.4407(3) 0.027(2) Uani 1.00 1 d . . .
C5 C 1.296(2) 0.2500 0.4805(4) 0.025(2) Uani 1.00 1 d . . .
C6 C 0.875(2) 0.1532(4) 0.6586(3) 0.028(2) Uani 1.00 1 d . . .
C7 C 0.609(2) 0.2500 0.7686(4) 0.027(3) Uani 1.00 1 d . . .
C8 C 1.122(2) 0.2500 0.5516(4) 0.024(2) Uani 1.00 1 d . . .
C11 C 1.035(1) 0.1532(4) 0.5895(3) 0.025(2) Uani 1.00 1 d . . .
C12 C 1.066(2) -0.1946(4) 0.8511(3) 0.041(2) Uani 1.00 1 d . . .
C13 C 0.522(2) 0.3456(5) 0.8074(3) 0.034(2) Uani 1.00 1 d . . .
C14 C 1.018(2) -0.1379(5) 0.9216(3) 0.057(2) Uani 1.00 1 d . . .
C15 C 0.964(2) -0.1944(5) 0.9903(4) 0.059(2) Uani 1.00 1 d . . .
H1 H 0.820(2) 0.0876(4) 0.6829(3) 0.034(2) Uiso 1.00 1 c . . .
H2 H 1.097(1) 0.0879(4) 0.5656(3) 0.030(2) Uiso 1.00 1 c . . .
H3 H 1.021(2) -0.0624(5) 0.9217(3) 0.069(3) Uiso 1.00 1 c . . .
H4 H 0.928(2) -0.1576(5) 1.0387(4) 0.071(3) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N1 . 1.619(4) yes
S1 . C12 . 1.727(5) yes
N2 . C13 . 1.153(7) yes
N3 . C2 . 1.124(6) yes
C1 . C6 . 1.431(6) yes
C1 . C7 . 1.406(9) yes
C2 . C5 . 1.443(6) yes
C5 . C8 . 1.399(9) yes
C6 . C11 . 1.340(6) yes
C6 . H1 . 0.950(7) no
C7 . C13 . 1.416(7) yes
C8 . C11 . 1.423(6) yes
C11 . H2 . 0.950(7) no
C12 . C14 . 1.401(7) yes
C14 . C15 . 1.379(7) yes
C14 . H3 . 0.950(9) no
C15 . H4 . 0.950(9) no
