#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005127.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_2005127
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1770
_journal_page_last     1772
_publ_section_title
;
5-Benzylidene-8-ethylthiocarbamoyl-9-phenyl-7,8-diazabicyclo[4.3.0]non-6-ene
;
_chemical_formula_sum     'C23 H25 N3 S'
_chemical_formula_weight     375.53
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     10.492(2)
_cell_length_b     11.436(2)
_cell_length_c     9.3340(10)
_cell_angle_alpha     92.040(10)
_cell_angle_beta     97.31(2)
_cell_angle_gamma     110.68(2)
_cell_volume     1035.4(5)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.204
_cell_measurement_temperature     294
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_b_iso_or_equiv
S(1) .65597(7) .41236(6) .11466(7) 4.85(3)
N(1) .4258(2) .2435(2) .1714(2) 3.32(6)
N(2) .3446(2) .1674(2) .2657(2) 3.28(7)
N(3) .6082(2) .2894(2) .3516(2) 3.86(8)
C(1) .5607(2) .3117(2) .2189(2) 3.28(8)
C(2) .2177(2) .1397(2) .2113(2) 3.01(8)
C(3) .1966(2) .2055(2) .0788(2) 3.29(8)
C(4) .3429(2) .2609(2) .0386(2) 3.26(8)
C(5) .0991(2) .0747(2) .2851(2) 3.45(8)
C(6) .0243(3) .1627(3) .3161(3) 4.70(10)
C(7) -.0010(3) .2313(3) .1839(3) 5.30(10)
C(8) .1312(3) .2990(3) .1229(3) 4.60(10)
C(9) .7469(3) .3578(3) .4279(3) 4.80(10)
C(10) .7593(4) .4802(3) .5006(3) 7.40(10)
C(11) .3597(2) .1938(2) -.0955(2) 3.39(8)
C(12) .3642(3) .0745(2) -.0946(3) 4.90(10)
C(13) .3677(3) .0109(3)
                       -0.2227(4) 6.40(10)
C(14) .3658(3) .0663(4)
                       -0.3510(4) 7.2(2)
C(15) .3627(3) .1838(4)
                       -0.3520(3) 6.40(10)
C(16) .3603(2) .2483(3)
                       -0.2252(2) 4.60(10)
C(17) .0527(2) -.0462(2) .3112(2) 3.65(9)
C(18) .0980(2)
              -0.1492(2) .2730(2) 3.35(8)
C(19) .2283(2)
              -0.1353(2) .2393(3) 4.20(10)
C(20) .2570(2)
              -0.2362(2) .1891(3) 4.60(10)
C(21) .1578(3)
              -0.3554(2) .1749(3) 4.70(10)
C(22) .0319(3)
              -0.3722(2) .2152(3) 4.90(10)
C(23) .0017(2)
              -0.2714(2) .2634(3) 4.10(10)
H(1) .549(2) .240(2) .401(3) 4.7
H(2) .133(2) .145(2) .003(2) 4.0
H(3) .372(2) .353(2) .028(2) 3.9
H(4) .080(3) .224(2) .399(3) 5.7
H(5) -.067(3) .114(4) .347(3) 5.7
H(6) -.050(3) .286(2) .212(3) 6.5
H(7) -.068(3) .167(3) .109(3) 6.5
H(8) .113(2) .342(2) .038(3) 5.4
H(9) .203(3) .365(2) .200(3) 5.4
H(10) .766(2) .304(2) .499(3) 5.8
H(11) .810(3) .369(2) .358(3) 5.8
H(12) .8508 .5214 .5491 8.8
H(13) .7383 .5312 .4301 8.8
H(14) .6968 .4661 .5689 8.8
H(15) -.032(2) -.074(2) .354(2) 4.2
H(16) .3649 .0359
                 -0.0062 5.9
H(17) .3714
           -0.0709
                  -0.2218 5.7
H(18) .3667 .0222
                 -0.4389 8.6
H(19) .3623 .2221
                 -0.4406 7.6
H(20) .3591 .3309
                 -0.2271 5.5
H(21) .2985
           -0.0543 .2513 5.0
H(22) .3455
           -0.2241 .1641 5.5
H(23) .1768
           -0.4249 .1376 5.7
H(24)
     -0.0353
            -0.4544 .2097 5.9
H(25)
     -0.0863
            -0.2850 .2908 5.0
_cod_database_code 2005127