#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000202.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_2000202
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2511
_journal_page_last  2513
loop_
_publ_author_name
 'McKenna, R.'
 'Neidle, S.'
 'Wilson, W.D.'
_chemical_formula_sum  'C19 H21 N1 O3 S1'
_chemical_formula_weight  343.45
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  9.873(2)
_cell_length_b  13.163(3)
_cell_length_c  14.065(3)
_cell_angle_alpha  101.33(3)
_cell_angle_beta  94.30(3)
_cell_angle_gamma  91.35(3)
_cell_volume  1785.8
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.28
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  728
_exptl_absorpt_coefficient_mu  1.699
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54178
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S1 .4909(4) .4790(3) .7622(3)
 C2 .4980(10)   .4043(9) .8510(9)
 C3 .600(2) .4389(9) .9216(9)
 C4 .6800(10)   .5258(9) .9038(9)
 C5 .7960(10)   .5764(9) .9684(9)
 C6 .8440(10)   .5512(9) 1.0563(8)
 C7 .955(2) .6060(10)  1.1053(9)
 C8 1.0220(10) .6830(10)   1.0700(10)
 C9 .9810(10)   .7054(9) .9816(9)
 C10 .8630(10) .6530(10)   .9297(8)
 C11 .8180(10) .6800(9) .8416(9)
 C12 .7040(10) .6328(8) .7825(8)
 C13 .6360(10) .5525(9) .8152(8)
 C14 .6450(10) .6592(9) .6865(8)
 O15 .5222(8) .6459(7) .6625(6)
 N16 .7340(10) .7022(8) .6401(7)
 C17 .693(2) .7510(10)   .5560(10)
 C18 .739(2) .6960(10)   .4690(10)
 C19 .710(2) .7550(10)   .3810(10)
 N20 .7670(10) .8502(9) .3977(8)
 C21 .908(2) .862(2) .4100(10)
 C22 .724(2) .8980(10)   .3180(10)
 O23 1.0060(10)  .5900(6) 1.1950(6)
 C24 .946(2) .5170(10)   1.2389(9)
 S1' .9922(4) .9169(3) .7457(3)
 C2' .9940(10) 1.0270(10)    .8380(10)
 C3' 1.0920(10)  1.0250(9) .9100(10)
 C4' 1.1710(10)  .9341(9) .8956(8)
 C5' 1.2870(10)  .9011(9) .9529(8)
 C6' 1.3240(10)  .9670(10)    1.0443(9)
 C7' 1.433(2) .9414(9) 1.0961(8)
 C8' 1.508(2) .8530(10)    1.0661(9)
 C9' 1.4680(10)  .7890(10)    .9775(9)
 C10' 1.4500(10)   .8086(9) .9189(9)
 C11' 1.3020(10)   .7474(9) .8259(9)
 C12' 1.1920(10)   .7753(9) .7684(9)
 C13' 1.1280(10)   .8693(9) .8080(8)
 C14' 1.1430(10)   .7070(10)  .6728(9)
 O15' 1.0245(9) .7147(7) .6418(6)
 N16' 1.2330(10)   .6540(8) .6242(7)
 C17' 1.1990(10)   .6000(10)  .5230(10)
 C18' 1.272(2) .6420(10)  .4500(10)
 C19' 1.268(2) .7510(10)  .4570(10)
 N20' 1.3360(10)   .8042(9) .3942(8)
 C21' 1.228(2) .7790(10)  .2960(10)
 C22' 1.344(2) .9100(10)  .4260(10)
 O23' 1.4940(10)   .9915(6) 1.1848(6)
 C24' 1.431(2) 1.0820(10)   1.2320(10)
 H2A .417 .372 .873
 H3A .637 .401 .968
 H6A .799 .497 1.083
 H8A 1.112 .698 1.102
 H9A 1.043 .770 .978
 H11A .831 .744 .828
 H16A .831 .703 .663
 H17A .595 .747 .546
 H17B .725 .819 .566
 H18A .837 .687 .477
 H18B .699 .626 .450
 H19A .751 .710 .325
 H19B .618 .751 .367
 H21A .929 .937 .423
 H21B .938 .838 .467
 H21C .946 .830 .356
 H22A .764 .966 .323
 H22B .761 .857 .256
 H22C .631 .897 .304
 H24A .993 .515 1.229
 H24B .854 .532 1.248
 H24C .948 .449 1.198
 H2A' .924 1.080 .823
 H3A' 1.116 1.086 .962
 H6A' 1.276 1.030 1.069
 H8A' 1.581 .840 1.108
 H9A' 1.522 .731 .957
 H11A' 1.348 .686 .800
 H15A' 1.323 .650 .655
 H17A' 1.219 .526 .516
 H17B' 1.102 .601 .508
 H18A' 1.365 .628 .455
 H18B' 1.234 .614 .385
 H19A' 1.175 .770 .450
 H19B' 1.304 .784 .522
 H21A' 1.333 .814 .253
 H21B' 1.290 .705 .269
 H21C' 1.190 .794 .287
 H22A' 1.393 .946 .382
 H22B' 1.257 .941 .430
 H22C' 1.394 .933 .489
 H24A' 1.484 1.107 1.289
 H24B' 1.432 1.128 1.188
 H24C' 1.343 1.062 1.240