#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006325.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_2006325
loop_
_publ_author_name
'Subramanian, E.'
'Govindasamy, L.'
'Ravichandran, K.'
_publ_section_title
;
trans-Methyl
2,9-Bis(phenylsulfonyl)-1,2,3,4-tetrahydro-4-\b-carbolinylideneacetate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              925
_journal_page_last               927
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C26 H22 N2 O6 S2'
_chemical_formula_weight         522.59
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.660(10)
_cell_angle_beta                 92.060(10)
_cell_angle_gamma                92.590(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9560(10)
_cell_length_b                   14.6260(10)
_cell_length_c                   7.6060(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1214.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.429
_refine_ls_R_factor_obs          .0435
_refine_ls_wR_factor_obs         .1037
_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 
;
_cod_database_code               2006325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .0508(7) .0428(5) .0502(6) .0033(4) -.0026(5) -.0018(4)
S2 .0373(6) .0612(7) .0742(8) -.0017(5) .0068(5) .0022(6)
N1 .037(2) .040(2) .057(2) .0034(14) -.0005(15) .0017(15)
N2 .039(2) .047(2) .067(2) .0056(15) -.003(2) .004(2)
O1 .057(2) .056(2) .059(2) .0094(14) .0079(14) -.0040(14)
O2 .058(2) .058(2) .055(2) -.0009(14) -.0131(14) -.0030(14)
O3 .056(2) .070(2) .098(3) -.021(2) .007(2) .009(2)
O4 .047(2) .091(3) .105(3) .020(2) .019(2) -.010(2)
O5 .076(3) .058(2) .104(3) .017(2) -.014(2) .000(2)
O6 .079(3) .046(2) .129(3) -.002(2) .010(2) -.017(2)
C1 .041(2) .047(2) .060(3) -.005(2) .000(2) .010(2)
C2 .038(3) .059(3) .091(3) .013(2) .009(2) .011(2)
C3 .042(3) .068(3) .123(5) .003(2) -.005(3) .021(3)
C4 .038(3) .063(3) .152(6) -.006(2) -.011(3) .018(3)
C5 .049(3) .052(3) .111(4) -.007(2) -.014(3) -.001(3)
C6 .042(2) .044(2) .064(3) .006(2) .000(2) .012(2)
C7 .044(2) .043(2) .052(2) -.002(2) .005(2) .010(2)
C8 .045(2) .041(2) .055(2) .002(2) -.001(2) .009(2)
C9 .047(3) .047(2) .079(3) .011(2) -.003(2) .014(2)
C10 .043(2) .052(2) .060(3) .001(2) -.008(2) -.001(2)
C11 .046(2) .042(2) .045(2) -.001(2) -.004(2) .006(2)
C12 .047(3) .046(2) .073(3) -.002(2) .001(2) .003(2)
C13 .067(3) .045(2) .068(3) .002(2) .004(2) .000(2)
C14 .119(5) .047(3) .140(6) .003(3) .025(4) -.018(3)
C15 .043(2) .057(2) .052(2) -.003(2) .001(2) .007(2)
C16 .066(3) .064(3) .058(3) .007(2) .001(2) .010(2)
C17 .071(4) .098(4) .065(3) .018(3) -.006(3) .016(3)
C18 .079(4) .107(5) .065(3) -.011(3) -.016(3) .019(3)
C19 .097(4) .077(4) .070(3) -.024(3) -.006(3) .006(3)
C20 .067(3) .060(3) .066(3) -.001(2) .004(2) .000(2)
C21 .053(3) .036(2) .055(2) -.001(2) .004(2) -.002(2)
C22 .049(3) .065(3) .073(3) -.004(2) -.008(2) .013(2)
C23 .055(3) .068(3) .079(3) -.012(2) .011(3) .011(3)
C24 .075(3) .051(3) .060(3) .000(2) .010(2) .006(2)
C25 .065(3) .075(3) .064(3) -.006(2) -.004(2) .015(2)
C26 .050(3) .063(3) .063(3) -.004(2) -.004(2) .011(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
H2 -.050(4) .383(3) -.035(6) .070(15) Uiso d . 1 . H
H3 -.218(5) .298(4) -.158(7) .097(17) Uiso d . 1 . H
H4 -.206(5) .142(3) -.219(7) .099(17) Uiso d . 1 . H
H5 -.019(4) .069(3) -.252(6) .079(15) Uiso d . 1 . H
H9A .426(4) .076(3) .010(6) .068(14) Uiso d . 1 . H
H9B .441(4) .042(3) -.189(6) .064(15) Uiso d . 1 . H
H10B .434(5) .310(3) -.075(7) .085(16) Uiso d . 1 . H
H10A .433(4) .249(3) .094(6) .070(14) Uiso d . 1 . H
H12 .119(4) -.009(3) -.197(6) .065(15) Uiso d . 1 . H
H16 .326(4) .323(3) -.430(6) .077(14) Uiso d . 1 . H
H17 .136(5) .302(3) -.594(7) .092(16) Uiso d . 1 . H
H18 .081(6) .162(4) -.758(8) .17(2) Uiso d . 1 . H
H19 .210(5) .041(4) -.713(7) .110(19) Uiso d . 1 . H
H20 .392(5) .053(4) -.561(7) .096(17) Uiso d . 1 . H
H22 .426(4) .499(3) -.120(6) .060(13) Uiso d . 1 . H
H23 .469(4) .572(3) -.377(6) .088(15) Uiso d . 1 . H
H24 .309(5) .576(3) -.590(7) .095(16) Uiso d . 1 . H
H25 .118(5) .508(4) -.531(7) .117(19) Uiso d . 1 . H
H26 .078(5) .443(4) -.266(7) .131(18) Uiso d . 1 . H
S1 .22718(10) .42199(7) .03218(14) .0482(3) Uani d . 1 . S
S2 .50195(10) .19742(8) -.3384(2) .0576(3) Uani d . 1 . S
N1 .1873(3) .3123(2) -.0254(4) .0448(8) Uani d . 1 . N
N2 .4590(3) .1782(2) -.1400(5) .0514(9) Uani d . 1 . N
O1 .1224(3) .4594(2) .1114(4) .0570(8) Uani d . 1 . O
O2 .3404(3) .4221(2) .1308(4) .0576(8) Uani d . 1 . O
O3 .5494(3) .2905(2) -.3294(5) .0754(10) Uani d . 1 . O
O4 .5779(3) .1239(3) -.3900(5) .0810(11) Uani d . 1 . O
O5 .3682(4) -.1087(2) -.1772(5) .0796(10) Uani d . 1 . O
O6 .1786(3) -.1541(2) -.2735(6) .0854(11) Uani d . 1 . O
C1 .0683(4) .2765(3) -.0790(6) .0493(10) Uani d . 1 . C
C2 -.0422(4) .3200(3) -.0823(7) .0620(12) Uani d . 1 . C
C3 -.1436(4) .2676(4) -.1478(8) .077(2) Uani d . 1 . C
C4 -.1365(4) .1778(4) -.2094(9) .085(2) Uani d . 1 . C
C5 -.0276(4) .1343(3) -.2034(8) .0720(14) Uani d . 1 . C
C6 .0778(4) .1847(3) -.1362(6) .0494(10) Uani d . 1 . C
C7 .2060(4) .1637(3) -.1152(5) .0460(9) Uani d . 1 . C
C8 .2681(4) .0775(3) -.1415(5) .0469(9) Uani d . 1 . C
C9 .4055(4) .0862(3) -.1119(6) .0573(11) Uani d . 1 . C
C10 .4066(4) .2519(3) -.0323(6) .0521(10) Uani d . 1 . C
C11 .2692(4) .2425(3) -.0554(5) .0445(9) Uani d . 1 . C
C12 .2074(4) -.0029(3) -.1768(6) .0558(11) Uani d . 1 . C
C13 .2642(5) -.0915(3) -.2056(6) .0601(12) Uani d . 1 . C
C14 .2200(6) -.2451(3) -.3145(9) .102(2) Uani d . 1 . C
H14A .153(3) -.2845(17) -.352(7) .154 Uiso calc R 1 . H
H14B .258(4) -.2666(16) -.214(4) .154 Uiso calc R 1 . H
H14C .276(4) -.2432(7) -.405(6) .154 Uiso calc R 1 . H
C15 .3707(4) .1884(3) -.4801(5) .0506(10) Uani d . 1 . C
C16 .2989(4) .2635(3) -.4948(6) .0620(12) Uani d . 1 . C
C17 .1904(5) .2523(4) -.5903(7) .0776(15) Uani d . 1 . C
C18 .1515(5) .1693(5) -.6713(7) .084(2) Uani d . 1 . C
C19 .2258(6) .0962(4) -.6616(7) .082(2) Uani d . 1 . C
C20 .3364(5) .1044(3) -.5646(6) .0645(12) Uani d . 1 . C
C21 .2523(4) .4725(3) -.1677(5) .0481(10) Uani d . 1 . C
C22 .3668(4) .5061(3) -.2043(7) .0627(12) Uani d . 1 . C
C23 .3870(4) .5453(3) -.3605(7) .0673(13) Uani d . 1 . C
C24 .2921(5) .5503(3) -.4816(6) .0616(12) Uani d . 1 . C
C25 .1777(5) .5170(3) -.4445(7) .0681(13) Uani d . 1 . C
C26 .1541(4) .4797(3) -.2882(6) .0586(11) Uani d . 1 . C
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
S1 O2 . 1.426(3) yes
S1 O1 . 1.430(3) yes
S1 N1 . 1.670(3) yes
S1 C21 . 1.758(4) yes
S2 O4 . 1.433(3) yes
S2 O3 . 1.432(3) yes
S2 N2 . 1.634(4) yes
S2 C15 . 1.761(4) yes
N1 C11 . 1.404(5) yes
N1 C1 . 1.419(5) yes
N2 C10 . 1.463(5) yes
N2 C9 . 1.474(5) yes
O5 C13 . 1.193(6) yes
O6 C13 . 1.346(6) yes
O6 C14 . 1.444(6) yes
C1 C6 . 1.395(6) ?
C1 C2 . 1.393(6) ?
C2 C3 . 1.381(7) ?
C3 C4 . 1.372(7) ?
C4 C5 . 1.378(7) ?
C5 C6 . 1.404(6) ?
C6 C7 . 1.456(6) ?
C7 C11 . 1.361(5) ?
C7 C8 . 1.465(5) ?
C8 C12 . 1.333(5) ?
C8 C9 . 1.513(6) ?
C10 C11 . 1.508(6) ?
C12 C13 . 1.470(6) ?
C14 H14A . .94(4) ?
C14 H14B . .94(4) ?
C14 H14C . .94(4) ?
C15 C20 . 1.380(6) ?
C15 C16 . 1.387(6) ?
C16 C17 . 1.369(7) ?
C17 C18 . 1.369(8) ?
C18 C19 . 1.376(8) ?
C19 C20 . 1.392(7) ?
C21 C22 . 1.370(6) ?
C21 C26 . 1.400(6) ?
C22 C23 . 1.373(7) ?
C23 C24 . 1.372(7) ?
C24 C25 . 1.370(7) ?
C25 C26 . 1.367(7) ?