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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100999.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_2100999
loop_
_publ_author_name
'Blake, A. J.'
'Gould, R. O.'
'Halcrow, M. A.'
'Schr\"oder, M.'
_publ_section_title
;
 Conformational studies on [16]aneS~4~. Structures of \a- and
 \b-[16]aneS~4~ ([16]aneS~4~ = 1,5,9,13-tetrathiacyclohexadecane)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              773
_journal_page_last               779
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H24 S4'
_chemical_formula_weight         296.56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.7366(17)
_cell_length_b                   9.8219(7)
_cell_length_c                   9.0558(11)
_cell_volume                     1577.6
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.556
_exptl_crystal_density_diffrn    1.248
_[local]_cod_data_source_file    ha0116.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .98764(5) .54546(10) .62961(14) .0639(6)
C(2) .9274(2) .4127(4) .7017(4) .056(2)
C(3) .88124(17) .3387(4) .5844(4) .0521(19)
C(4) .8256(2) .2369(3) .6514(4) .057(2)
S(5) .74873(5) .31590(10) .75063(16) .0586(5)
C(6) .6919(2) .3783(4) .6001(4) .057(2)
C(7) .63255(19) .4754(4) .6569(4) .0530(19)
C(8) .58485(19) .5312(4) .5319(4) .051(2)
S(9) .51380(5) .65376(10) .5877 .0563(5)
C(10) .57175(18) .7892(3) .6604(4) .0464(18)
C(11) .62049(17) .8622(4) .5469(4) .0450(18)
C(12) .67412(18) .9644(3) .6165(4) .0507(19)
S(13) .74700(5) .88839(9) .73046(17) .0517(4)
C(14) .80941(19) .8199(4) .5908(4) .056(2)
C(15) .86440(19) .7203(4) .6604(4) .060(2)
C(16) .91917(19) .6617(4) .5499(4) .053(2)
H(2A) .8889 .4580 .7799 .0716
H(2B) .9624 .3388 .7574 .0716
H(3A) .8500 .4131 .5214 .0716
H(3B) .9193 .2845 .5122 .0716
H(4A) .8022 .1761 .5632 .0716
H(4B) .8560 .1719 .7270 .0716
H(6A) .6646 .2934 .5462 .0716
H(6B) .7275 .4307 .5219 .0716
H(7A) .5965 .4222 .7337 .0716
H(7B) .6600 .5591 .7126 .0716
H(8A) .6219 .5801 .4535 .0716
H(8B) .5566 .4467 .4791 .0716
H(10A) .6085 .7463 .7433 .0716
H(10B) .5351 .8635 .7110 .0716
H(11A) .5841 .9153 .4706 .0716
H(11B) .6532 .7872 .4876 .0716
H(12A) .7011 1.0211 .5290 .0716
H(12B) .6416 1.0330 .6844 .0716
H(14A) .8404 .9021 .5400 .0716
H(14B) .7765 .7678 .5079 .0716
H(15A) .8328 .6378 .7094 .0716
H(15B) .8959 .7727 .7452 .0716
H(16A) .8874 .6073 .4669 .0716
H(16B) .9493 .7448 .4987 .0716
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(2) 1.808(4)
S(1) C(16) 1.816(4)
C(2) C(3) 1.525(5)
C(3) C(4) 1.530(5)
C(4) S(5) 1.807(4)
S(5) C(6) 1.803(4)
C(6) C(7) 1.511(5)
C(7) C(8) 1.516(5)
C(8) S(9) 1.815(4)
S(9) C(10) 1.805(3)
C(10) C(11) 1.523(5)
C(11) C(12) 1.520(5)
C(12) S(13) 1.815(4)
S(13) C(14) 1.810(4)
C(14) C(15) 1.518(5)
C(15) C(16) 1.509(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) S(1) C(16) 101.62(17)
S(1) C(2) C(3) 114.2(3)
C(2) C(3) C(4) 112.4(3)
C(3) C(4) S(5) 113.8(3)
C(4) S(5) C(6) 101.05(17)
S(5) C(6) C(7) 110.3(3)
C(6) C(7) C(8) 111.3(3)
C(7) C(8) S(9) 114.8(2)
C(8) S(9) C(10) 101.24(15)
S(9) C(10) C(11) 115.1(2)
C(10) C(11) C(12) 112.7(3)
C(11) C(12) S(13) 114.2(2)
C(12) S(13) C(14) 101.03(16)
S(13) C(14) C(15) 110.0(3)
C(14) C(15) C(16) 112.6(3)
S(1) C(16) C(15) 114.0(3)
_cod_database_code 2100999