#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200195.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_2200195
loop_
_publ_author_name
'Moussaif, A.'
'Essassi, E. M.'
'Pierrot, M.'
_publ_section_title
;
2,3,4,5-Tetrahydro-1,3-thiazepino[3,2-a][1,3]benzimidazole
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o364
_journal_page_last               o365
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C11 H12 N2 S'
_chemical_formula_sum            'C11 H12 N2 S'
_chemical_formula_weight         204.29
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.57(6)
_cell_angle_beta                 72.53(9)
_cell_angle_gamma                80.89(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6159(7)
_cell_length_b                   8.5070(10)
_cell_length_c                   9.4680(10)
_cell_measurement_temperature    298
_cell_volume                     501.70(10)
_exptl_crystal_density_diffrn    1.352
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
14 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200195
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
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_occupancy
S1 1.24260(3) .22405(2) .79212(2) .04973(9) Uani 1.00
N3 1.14387(11) .18114(7) 1.08865(7) .0457(3) Uani 1.00
N10 .85830(10) .21690(6) 1.00161(6) .0403(3) Uani 1.00
C2 1.07490(13) .20699(7) .97136(8) .0415(3) Uani 1.00
C4 .95771(13) .17408(7) 1.20354(8) .0420(3) Uani 1.00
C5 .93098(15) .15167(9) 1.35532(9) .0521(4) Uani 1.00
C6 .72519(17) .15675(10) 1.44690(9) .0569(4) Uani 1.00
C7 .54882(15) .17977(9) 1.39352(9) .0547(4) Uani 1.00
C8 .56951(13) .20047(8) 1.24454(9) .0475(4) Uani 1.00
C9 .77886(12) .19723(7) 1.15226(7) .0396(3) Uani 1.00
C11 .73328(14) .24006(8) .89663(8) .0480(4) Uani 1.00
C12 .72632(15) .40543(9) .83061(9) .0525(4) Uani 1.00
C13 .92451(16) .43009(9) .70569(9) .0567(4) Uani 1.00
C14 1.12830(15) .42160(9) .74748(9) .0538(4) Uani 1.00
H5 1.04877 .13307 1.39552 .07072 Uiso 1.00
H6 .69849 .14565 1.55169 .07505 Uiso 1.00
H7 .40582 .18047 1.45991 .07157 Uiso 1.00
H8 .45061 .21586 1.20334 .06535 Uiso 1.00
H11A .79497 .16456 .81563 .06715 Uiso 1.00
H11B .58697 .22456 .94573 .06715 Uiso 1.00
H12A .70261 .47913 .91070 .07075 Uiso 1.00
H12B .60001 .42303 .79550 .07075 Uiso 1.00
H13A .88790 .53358 .67129 .07390 Uiso 1.00
H13B .99080 .34858 .61179 .07390 Uiso 1.00
H14A 1.24482 .44740 .66246 .07142 Uiso 1.00
H14B 1.10546 .49409 .84231 .07142 Uiso 1.00
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
S1 .04547(14) .04663(12) .04777(12) -.00441(8) -.00527(9) .00188(8)
N3 .0418(4) .0401(3) .0509(4) -.0051(2) -.0195(3) .0039(2)
N10 .0370(4) .0380(3) .0422(3) -.0077(2) -.0151(3) .0069(2)
C2 .0398(4) .0332(3) .0463(4) -.0064(3) -.0125(3) .0044(3)
C4 .0449(5) .0313(3) .0454(4) -.0061(3) -.0173(3) .0036(3)
C5 .0605(6) .0438(4) .0487(4) -.0104(3) -.0262(4) .0063(3)
C6 .0699(7) .0527(4) .0415(4) -.0124(4) -.0170(4) .0054(3)
C7 .0544(6) .0527(4) .0477(4) -.0114(4) -.0060(4) .0065(3)
C8 .0423(5) .0428(4) .0512(4) -.0068(3) -.0132(3) .0077(3)
C9 .0420(4) .0301(3) .0419(4) -.0061(3) -.0139(3) .0047(3)
C11 .0505(5) .0446(4) .0465(4) -.0130(3) -.0234(3) .0103(3)
C12 .0533(5) .0454(4) .0535(4) -.0066(3) -.0212(4) .0120(3)
C13 .0671(6) .0459(4) .0500(4) -.0113(4) -.0185(4) .0130(3)
C14 .0579(6) .0438(4) .0519(4) -.0162(3) -.0104(4) .0087(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 . . 1.7437(7) y
S1 C14 . . 1.8245(8) y
N3 C2 . . 1.3228(10) y
N3 C4 . . 1.3855(10) y
N10 C2 . . 1.3635(11) y
N10 C9 . . 1.3801(8) y
N10 C11 . . 1.4640(9) y
C4 C5 . . 1.4062(10) n
C4 C9 . . 1.3932(11) n
C5 C6 . . 1.3718(13) n
C6 C7 . . 1.3900(13) n
C7 C8 . . 1.3851(11) n
C8 C9 . . 1.3947(11) n
C11 C12 . . 1.5248(10) n
C12 C13 . . 1.5185(12) n
C13 C14 . . 1.5058(14) n