data_2200195
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o364
_journal_page_last  o365
_publ_section_title
;
2,3,4,5-Tetrahydro-1,3-thiazepino[3,2-a][1,3]benzimidazole
;
loop_
_publ_author_name
  'Moussaif, A.'
  'Essassi, E. M.'
  'Pierrot, M.'
_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'
loop_
_symmetry_equiv_pos_as_xyz
  '+X,+Y,+Z'
  '-X,-Y,-Z'
_cell_length_a  6.6159(7)
_cell_length_b  8.5070(10)
_cell_length_c  9.4680(10)
_cell_angle_alpha  88.57(6)
_cell_angle_beta  72.53(9)
_cell_angle_gamma  80.89(4)
_cell_volume  501.70(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.352
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) Uij 1.00
  N3 1.14387(11)  .18114(7) 1.08865(7)  .0457(3) Uij 1.00
  N10  .85830(10)  .21690(6) 1.00161(6)  .0403(3) Uij 1.00
  C2 1.07490(13)  .20699(7)  .97136(8)  .0415(3) Uij 1.00
  C4  .95771(13)  .17408(7) 1.20354(8)  .0420(3) Uij 1.00
  C5  .93098(15)  .15167(9) 1.35532(9)  .0521(4) Uij 1.00
  C6  .72519(17)  .15675(10) 1.44690(9)  .0569(4) Uij 1.00
  C7  .54882(15)  .17977(9) 1.39352(9)  .0547(4) Uij 1.00
  C8  .56951(13)  .20047(8) 1.24454(9)  .0475(4) Uij 1.00
  C9  .77886(12)  .19723(7) 1.15226(7)  .0396(3) Uij 1.00
  C11  .73328(14)  .24006(8)  .89663(8)  .0480(4) Uij 1.00
  C12  .72632(15)  .40543(9)  .83061(9)  .0525(4) Uij 1.00
  C13  .92451(16)  .43009(9)  .70569(9)  .0567(4) Uij 1.00
  C14 1.12830(15)  .42160(9)  .74748(9)  .0538(4) Uij 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