#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000767.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_2000767
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1275
_journal_page_last  1279
loop_
_publ_author_name
 'Friesen, R.W.'
 'Kolaczewska, A.E.'
 'Lough, A.J.'
_chemical_formula_sum  'C19 H26 I1 N1 O4 S1'
_chemical_formula_weight  491.4
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_cell_length_a  12.233(3)
_cell_length_b  13.733(3)
_cell_length_c  14.169(6)
_cell_angle_alpha  90.
_cell_angle_beta  112.75(3)
_cell_angle_gamma  90.
_cell_volume  2195.1
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.49
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  992
_exptl_absorpt_coefficient_mu  1.55
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 I .23372(11) .20237(7) .33993(9) .1111(9)
 S .1668(2)   .41379(17) .0277(2)   .0557(17)
 O1 .2919(5) .3988(4) .0611(4) .065(4)
 O2 .1110(5) .4900(4) -.0448(4) .063(4)
 O3 .0919(7) .4977(5) .2896(5) .076(5)
 O4 .1034(11) .4499(8) .4394(9) .181(11)
 N .1392(6) .4384(4) .1273(5) .053(5)
 C1 .0221(14) .2794(15) .1890(14) .074(8)
 C2 .1343(14) .2976(8) .2368(8) .107(10)
 C3 .2008(8) .3928(6) .2255(7) .062(7)
 C4 .2106(9) .4672(7) .3101(7) .064(7)
 C5 .2842(10) .5582(8) .3132(8) .075(8)
 C6 .2737(11) .6334(8) .3857(9) .117(11)
 C7 .3495(15) .7222(9) .3947(11) .144(14)
 C8 .4766(15) .6944(12) .4275(11) .145(15)
 C9 .4901(13) .6216(12) .3565(13) .158(16)
 C10 .4117(11) .5323(9) .3416(9) .114(11)
 C11 .0403(13) .4864(11) .3582(14) .119(14)
 C12 -.0692(12) .5212(9) .3270(10) .156(14)
 C21 .0955(8) .3040(6) -.0250(6) .051(6)
 C22 -.0255(9) .3020(7) -.0740(8) .073(8)
 C23 -.0815(8) .2150(8) -.1112(7) .075(8)
 C24 -.0199(11) .1305(7) -.1013(8) .075(8)
 C25 .1022(11) .1338(7) -.0553(9) .094(9)
 C26 .1587(9) .2204(7) -.0146(7) .070(7)
 C27 -.0786(9) .0383(7) -.1433(9) .128(11)
 I' .0167(4) .2593(4) .2257(5) .103(4)
 HN .0796 .4851 .1213 ?
 H3 .2780 .3735 .2318 ?
 H4 .2500 .4361 .3743 ?
 H5 .2536 .5855 .2464 ?
 H61 .1932 .6535 .3625 ?
 H62 .2966 .6046 .4515 ?
 H71 .3410 .7654 .4438 ?
 H72 .3244 .7538 .3301 ?
 H81 .5036 .6673 .4944 ?
 H82 .5222 .7505 .4280 ?
 H91 .4706 .6520 .2917 ?
 H92 .5704 .6010 .3819 ?
 H101 .4383 .4964 .4037 ?
 H102 .4185 .4931 .2888 ?
 H121 -.0227 .3136 .1279 ?
 H122 -.0171 .2381 .2199 ?
 H22 -.0704 .3601 -.0821 ?
 H23 -.1654 .2139 -.1447 ?
 H25 .1475 .0767 -.0516 ?
 H26 .2434 .2215 .0211 ?
 H27A -.0826 .0257 -.2104 ?
 H27B -.0400 -.0165 -.1036 ?
 H27C -.1581 .0356 -.1479 ?
 H27D -.1046 .0041 -.0975 ?
 H27E -.0290 -.0057 -.1600 ?
 H27F -.1471 .0464 -.2044 ?
 H11A -.1065 .5076 .3731 ?
 H11B -.0726 .5899 .3186 ?
 H11C -.1203 .4954 .2629 ?
 H11D -.0794 .5666 .3735 ?
 H11E -.0932 .5543 .2633 ?
 H11F -.1269 .4720 .3179 ?