#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005176.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_2005176
_publ_section_title
;
A New Cyclophane
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1729
_journal_page_last               1731
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C42 H36 O2 S2 , 3H2 O1'
_chemical_formula_sum            'C42 H42 O5 S2'
_chemical_formula_weight         690.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   11.721(3)
_cell_length_b                   15.778(2)
_cell_length_c                   20.879(4)
_cell_measurement_temperature    293
_cell_volume                     3861.0(10)
_exptl_crystal_density_diffrn    1.19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2005176
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
'x+1/2, -y+1/2, Z'
'-x+1/2,y+1/2, Z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C46 .2665(8) .8298(6) .28680(10) .074(5)
S3 .1016(2) .97860(10) .37210(10) .0770(10)
C36 .3858(9) 1.2067(6) .3988(5) .083(6)
C1 .2165(7) 1.1213(5) .4185(4) .059(4)
C37 .2828(8) 1.1714(6) .3779(5) .074(5)
C2 .1053(9) 1.0875(6) .3945(4) .074(5)
C4 .1961(10) .9789(5) .3036(5) .079(6)
C45 .2581(8) .7488(6) .2609(5) .077(6)
C8 .1655(9) .7286(7) .2198(5) .076(6)
C7 .0907(9) .7910(7) .2045(5) .085(7)
C6 .0992(10) .8741(8) .2298(5) .090(7)
C5 .1886(9) .8922(6) .2717(4) .069(5)
O9 .1461(6) .6531(5) .1929(3) .089(4)
C10 .2167(10) .5836(7) .2099(4) .087(7)
C11 .2020(9) .5493(6) .2785(4) .074(6)
C44 .2909(9) .5083(7) .3082(6) .083(6)
C43 .2768(8) .4737(6) .3666(5) .079(6)
C14 .1761(7) .4806(5) .4008(4) .061(4)
C13 .0899(8) .5249(6) .3707(5) .075(5)
C12 .1047(8) .5559(6) .3121(5) .075(6)
C15 .1630(7) .4472(5) .4667(4) .057(4)
C16 .2099(7) .3710(6) .4867(5) .072(5)
C42 .1092(8) .4954(5) .5127(4) .060(4)
C20 .0396(7) .5248(5) .6225 .056(4)
S31 .0652(2) 1.09870(10) .56110(10) .0770(10)
O25 -.0487(6) .7740(3) .7612(3) .069(3)
C41 -.0551(7) .5736(5) .6063(4) .062(5)
C40 -0.1056(8) .6289(6) .6494(4) .069(5)
C26 -.0520(8) .8272(5) .7095(4) .059(4)
C21 .0835(8) .5342(5) .6855(4) .067(5)
C33 .2547(8) 1.1066(5) .4818(4) .068(5)
C17 .1990(9) .3436(6) .5504(6) .088(6)
C23 -.0642(7) .6367(5) .7099(4) .063(5)
C19 .0976(7) .4700(4) .5756(4) .059(4)
C38 -0.1372(8) .9110(7) .6256(5) .081(6)
C24 -0.1149(8) .6987(5) .7569(4) .072(5)
C22 .0321(8) .5902(5) .7279(4) .065(5)
C39 -0.1461(8) .8454(7) .6738(5) .078(6)
C32 .1863(9) 1.0477(6) .5254(4) .083(6)
C29 -.0395(8) .9495(6) .6116(5) .072(5)
C34 .3557(10) 1.1443(8) .5013(6) .091(7)
C30 -.0380(9) 1.0141(7) .5591(7) .098(8)
C35 .4183(10) 1.1948(8) .4603(8) .109(9)
C18 .1451(9) .3939(6) .5940(4) .074(5)
C27 .0474(8) .8699(7) .6957(5) .078(6)
C28 .0528(9) .9316(7) .6498(5) .086(7)
O47 .3337(10) .8410(7) .4587(5) .148(4)
O48 .3079(11) .6683(8) .4418(7) .168(4)
O49 .1701(16) .7709(12) .5312(11) .255(8)
H36 .439(6) 1.242(4) .366(3) .082(15)
H37 .258(10) 1.201(8) .326(6) .17(4)
H46 .295(9) .835(7) .317(5) .11(3)
H45 .332(5) .705(4) .262(3) .042(15)
H13 .015(5) .519(3) .395(3) .044(14)
H16 .256(12) .340(9) .466(8) .17(6)
H42 .089(5) .537(3) .504(3) .030(14)
H6 .025(10) .925(7) .227(7) .17(4)
H7 .022(9) .777(7) .176(5) .13(3)
H43 .334(6) .432(4) .388(3) .07(2)
H44 .363(9) .502(7) .287(5) .12(3)
H93 .054(7) .573(6) .295(4) .07(3)
H2A .056(6) 1.104(5) .429(4) .09(2)
H2B .073(6) 1.119(5) .354(4) .11(2)
H4A .260(7) .986(5) .318(4) .08(2)
H4B .187(7) 1.017(4) .274(4) .07(2)
H10A .187(7) .521(5) .176(4) .04(2)
H10B .309(7) .595(5) .206(4) .11(2)
H41 -.097(7) .568(5) .579(4) .06(3)
H21 .149(7) .477(5) .702(4) .07(2)
H17 .210(5) .268(4) .551(4) .035(19)
H39 -0.243(9) .812(7) .675(6) .17(4)
H32A .169(10) .999(7) .500(5) .14(4)
H32B .249(7) 1.029(5) .555(5) .10(3)
H30A -.024(9) .998(6) .510(5) .10(3)
H30B -0.125(7) 1.040(6) .552(5) .08(3)
H24A -0.131(6) .681(5) .804(4) .06(2)
H24B -0.190(4) .727(3) .748(2) .024(12)
H22 .055(5) .594(4) .769(3) .042(16)
H34 .360(7) 1.171(5) .539(4) .08(2)
H27A .126(8) .860(6) .717(5) .13(3)
H28 .140(7) .945(5) .640(4) .07(2)
H40 -0.171(5) .658(3) .633(3) .026(14)
H38 -0.211(6) .914(4) .598(4) .068(19)
H35 .472(9) 1.246(6) .482(6) .12(4)
H18 .125(8) .381(6) .626(5) .11(3)
H47A .265(4) .830(3) .479(2) .170(10)
H47B .400(5) .805(3) .455(3) .180(10)
H48A .393(7) .683(7) .429(6) .200(10)
H48B .224(8) .691(7) .431(5) .220(10)
H49A .148(8) .730(8) .570(7) .280(10)
H49B .129(9) .825(8) .545(7) .280(10)