#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000904.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000904
loop_
_publ_author_name
'Anderson, M.'
'Gallagher, T.'
'Mahon, M. F.'
'Molloy, K. C.'
'Shaw, R.'
_publ_section_title
;Structure of
 (Z,Z)-3,11-diiodo-N,N-ditosyl-1,9-diazacyclohexadeca-3,11-diene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              883
_journal_page_last               885
_journal_paper_doi               10.1107/S0108270191011782
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C28 H36 I2 N2 O4 S2'
_chemical_formula_weight         782.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.153(4)
_cell_length_b                   14.833(3)
_cell_length_c                   19.332(5)
_cell_volume                     3198.1(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.103
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_F_000             1552
_cod_data_source_file            al0477.cif
_cod_data_source_block           al0477_structure_1_of_1
_cod_original_cell_volume        3198.0
_cod_database_code               2000904
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I1 1.0504(3) .5591(2) .29830(10) .091(2)
I2 .9162(3) .2579(2) .4053(2) .127(3)
S1 .8999(10) .7568(6) .4451(4) .071(6)
S2 .5271(10) .2062(6) .2398(4) .068(6)
O1 1.0139(19) .7890(15) .4213(12) .076(16)
O2 .889(3) .7164(14) .5112(11) .11(2)
O3 .4403(19) .2475(14) .1920(11) .073(14)
O4 .479(2) .1877(15) .3085(11) .090(18)
N1 .843(2) .6831(15) .3897(12) .049(6)
N2 .637(2) .2710(17) .2477(13) .062(7)
C1 .743(3) .632(2) .4059(18) .068(9)
C2 .776(3) .533(2) .4219(18) .072(10)
C3 .661(3) .487(2) .4508(19) .069(10)
C4 .671(4) .380(2) .4549(18) .077(11)
C5 .668(3) .333(2) .3875(17) .060(9)
C6 .760(3) .292(2) .3565(16) .063(9)
C7 .744(3) .239(2) .2892(16) .071(9)
C8 .682(4) .322(2) .188(2) .088(12)
C9 .734(3) .409(2) .2090(18) .077(10)
C10 .759(4) .473(3) .147(2) .102(14)
C11 .863(3) .544(2) .1612(18) .082(11)
C12 .827(3) .610(2) .2168(18) .071(10)
C13 .885(3) .630(2) .2695(15) .053(8)
C14 .853(3) .705(2) .3159(15) .068(10)
C16 .8324(16) .9274(13) .4079(10) .067(9)
C17 .7562(16) 1.0020(13) .4084(13) .067(9)
C18 .6485(16) .9986(13) .4450(10) .067(10)
C19 .6170(16) .9207(13) .4811(10) .068(10)
C20 .6932(16) .8462(13) .4806(10) .060(9)
C15 .8009(16) .8495(13) .4441(10) .050(8)
C21 .579(4) 1.086(2) .4535(17) .085(11)
C23 .6097(19) .1020(12) .1341(9) .070(10)
C24 .6500(19) .0209(12) .1059(9) .074(10)
C25 .6533(19) -.0567(12) .1466(9) .115(15)
C26 .6162(19) -.0533(12) .2155(9) .078(10)
C27 .5759(19) .0278(12) .2437(9) .070(10)
C22 .5726(19) .1054(12) .2030(9) .042(6)
C28 .743(4) -.146(3) .125(2) .094(13)
H11 .7025 .6587 .4525 ?
H12 .6821 .6323 .3643 ?
H21 .8066 .4995 .3748 ?
H22 .8473 .5289 .4601 ?
H31 .6417 .5146 .4995 ?
H32 .5894 .5017 .4140 ?
H41 .6041 .3551 .4874 ?
H42 .7611 .3656 .4803 ?
H71 .7151 .1724 .3076 ?
H72 .8196 .2370 .2604 ?
H81 .7416 .2859 .1568 ?
H82 .6015 .3411 .1545 ?
H91 .6754 .4479 .2418 ?
H92 .8169 .3951 .2377 ?
H101 .6910 .5027 .1267 ?
H102 .8078 .4273 .1059 ?
H111 .9442 .5086 .1751 ?
H112 .8756 .5801 .1139 ?
H141 .9254 .7557 .3110 ?
H142 .7724 .7320 .2967 ?
H161 .9172 .9279 .3803 ?
H171 .7837 1.0612 .3803 ?
H181 .5922 1.0573 .4449 ?
H191 .5342 .9201 .5096 ?
H201 .6677 .7868 .5097 ?
H211 .4973 1.0695 .4832 ?
H212 .5530 1.1093 .4035 ?
H213 .6311 1.1327 .4808 ?
H231 .6022 .1604 .1044 ?
H241 .6795 .0187 .0537 ?
H251 .6910 -.1194 .1252 ?
H261 .6251 -.1159 .2474 ?
H271 .5477 .0258 .2981 ?
H281 .7486 -.1376 .0674 ?
H282 .6689 -.2034 .1279 ?
H283 .8064 -.1533 .1515 ?
