#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008457.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_2008457
loop_
_publ_author_name
'Jene, Paul G.'
'Chan, David S.'
'Cooke, Bethany L.'
'Ibers, James A.'
_publ_section_title              'Capped-porphyrin precursors'
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              801
_journal_page_last               806
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C17 H18 O5 S'
_chemical_formula_sum            'C17 H18 O5 S'
_chemical_formula_weight         334.37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8870(10)
_cell_length_b                   7.1620(10)
_cell_length_c                   32.124(3)
_cell_measurement_temperature    153(2)
_cell_volume                     3194.8(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.390
_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               2008457
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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 .06561(9) .6411(2) .23410(4) .0349(3) Uani d . 1 . . S
S2 .66577(9) .3520(2) .34799(4) .0348(3) Uani d . 1 . . S
O1 -.1083(2) .1359(5) .07599(9) .0454(9) Uani d . 1 . . O
O2 -.1570(2) .2454(4) .19610(10) .0340(10) Uani d . 1 . . O
O3 .0041(2) .5013(4) .26089(8) .0331(7) Uani d . 1 . . O
O4 .1608(2) .5699(5) .22820(10) .0428(9) Uani d . 1 . . O
O5 .0538(2) .8164(5) .25390(10) .0425(9) Uani d . 1 . . O
O6 .8428(2) .8782(5) .50231(9) .0472(9) Uani d . 1 . . O
O7 .8910(2) .7519(4) .38350(10) .0348(9) Uani d . 1 . . O
O8 .7267(2) .4899(4) .32052(9) .0365(8) Uani d . 1 . . O
O9 .5708(2) .4223(5) .35320(10) .0431(9) Uani d . 1 . . O
O10 .6798(2) .1735(5) .32880(10) .04470(10) Uani d . 1 . . O
C1 -.1248(3) .1731(7) .11238(15) .0343(12) Uani d . 1 . . C
H1A -.0761 .1467 .1323 .041 Uiso calc R 1 . . H
C2 -.2149(4) .2560(6) .12736(19) .0316(14) Uani d . 1 . . C
C3 -.2858(3) .3023(7) .09820(16) .0348(12) Uani d . 1 . . C
H3A -.2769 .2704 .0698 .042 Uiso calc R 1 . . H
C4 -.3686(4) .3942(6) .11043(17) .0411(13) Uani d . 1 . . C
H4A -.4168 .4258 .0906 .049 Uiso calc R 1 . . H
C5 -.3801(3) .4396(7) .15223(17) .0433(13) Uani d . 1 . . C
H5A -.4365 .5042 .1607 .052 Uiso calc R 1 . . H
C6 -.3123(3) .3937(6) .18147(15) .0342(12) Uani d . 1 . . C
H6A -.3217 .4278 .2098 .041 Uiso calc R 1 . . H
C7 -.2292(3) .2969(7) .16982(15) .0296(11) Uani d . 1 . . C
C8 -.1719(3) .2864(7) .23992(16) .0352(13) Uani d . 1 . . C
H8A -.2306 .2230 .2502 .042 Uiso calc R 1 . . H
H8B -.1794 .4226 .2442 .042 Uiso calc R 1 . . H
C9 -.0839(3) .2155(7) .26271(19) .0349(13) Uani d . 1 . . C
H9A -.0929 .2379 .2929 .042 Uiso calc R 1 . . H
H9B -.0794 .0788 .2585 .042 Uiso calc R 1 . . H
C10 .0092(4) .3020(7) .24959(15) .0359(12) Uani d . 1 . . C
H10A .0638 .2411 .2640 .043 Uiso calc R 1 . . H
H10B .0184 .2879 .2192 .043 Uiso calc R 1 . . H
C11 .0047(3) .6439(7) .18593(14) .0325(11) Uani d . 1 . . C
C12 -.0837(3) .7290(6) .1836(2) .0349(14) Uani d . 1 . . C
H12A -.1126 .7825 .2076 .042 Uiso calc R 1 . . H
C13 -.1303(4) .7351(6) .1451(2) .0396(15) Uani d . 1 . . C
H13A -.1919 .7919 .1430 .047 Uiso calc R 1 . . H
C14 -.0883(4) .6602(7) .11010(14) .0411(13) Uani d . 1 . . C
C15 .0005(4) .5753(7) .11358(14) .0416(13) Uani d . 1 . . C
H15A .0295 .5217 .0896 .050 Uiso calc R 1 . . H
C16 .0479(4) .5669(7) .15133(14) .0386(13) Uani d . 1 . . C
H16A .1093 .5090 .1534 .046 Uiso calc R 1 . . H
C17 -.1387(5) .6759(9) .06831(15) .0621(18) Uani d . 1 . . C
H17A -.0991 .6164 .0468 .093 Uiso calc R 1 . . H
H17B -.1481 .8079 .0614 .093 Uiso calc R 1 . . H
H17C -.2014 .6134 .0698 .093 Uiso calc R 1 . . H
C18 .8597(3) .8364(7) .46669(14) .0360(12) Uani d . 1 . . C
H18A .8107 .8580 .4466 .043 Uiso calc R 1 . . H
C19 .9510(4) .7542(6) .45227(18) .0293(13) Uani d . 1 . . C
C20 1.0235(4) .7156(7) .4802(2) .0432(14) Uani d . 1 . . C
H20A 1.0166 .7528 .5084 .052 Uiso calc R 1 . . H
C21 1.1054(4) .6244(7) .46796(17) .0446(14) Uani d . 1 . . C
H21A 1.1552 .5998 .4875 .053 Uiso calc R 1 . . H
C22 1.1149(3) .5688(7) .42741(17) .0438(14) Uani d . 1 . . C
H22A 1.1707 .5016 .4192 .053 Uiso calc R 1 . . H
C23 1.0448(3) .6087(7) .39821(16) .0381(13) Uani d . 1 . . C
H23A 1.0529 .5717 .3700 .046 Uiso calc R 1 . . H
C24 .9624(4) .7036(7) .41070(17) .0350(13) Uani d . 1 . . C
C25 .9025(4) .7108(7) .34025(17) .0389(13) Uani d . 1 . . C
H25A .9104 .5746 .3362 .047 Uiso calc R 1 . . H
H25B .9605 .7742 .3293 .047 Uiso calc R 1 . . H
C26 .8150(3) .7775(7) .3176(2) .0393(14) Uani d . 1 . . C
H26A .8236 .7519 .2875 .047 Uiso calc R 1 . . H
H26B .8101 .9146 .3211 .047 Uiso calc R 1 . . H
C27 .7218(3) .6900(7) .33168(15) .0344(12) Uani d . 1 . . C
H27A .7139 .7047 .3621 .041 Uiso calc R 1 . . H
H27B .6665 .7503 .3176 .041 Uiso calc R 1 . . H
C28 .7254(3) .3538(6) .39592(13) .0287(11) Uani d . 1 . . C
C29 .6812(4) .4301(7) .43055(14) .0380(13) Uani d . 1 . . C
H29A .6191 .4849 .4285 .046 Uiso calc R 1 . . H
C30 .7302(4) .4246(7) .46869(14) .0435(13) Uani d . 1 . . C
H30A .7004 .4756 .4928 .052 Uiso calc R 1 . . H
C31 .8203(4) .3473(7) .47208(14) .0421(13) Uani d . 1 . . C
C32 .8650(4) .2739(7) .4363(2) .0423(15) Uani d . 1 . . C
H32A .9280 .2230 .4382 .051 Uiso calc R 1 . . H
C33 .8180(4) .2754(7) .3984(2) .0376(15) Uani d . 1 . . C
H33A .8477 .2240 .3744 .045 Uiso calc R 1 . . H
C34 .8709(4) .3443(9) .51399(17) .0642(17) Uani d . 1 . . C
H34A .8290 .4003 .5351 .096 Uiso calc R 1 . . H
H34B .9309 .4158 .5122 .096 Uiso calc R 1 . . H
H34C .8855 .2150 .5217 .096 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .0342(8) .0365(7) .0342(7) -.0014(6) -.0022(6) .0001(7)
S2 .0356(8) .0373(7) .0314(6) -.0025(6) -.0033(6) -.0015(7)
O1 .042(2) .056(2) .0377(19) .0070(18) .0056(16) -.0038(18)
O2 .0333(19) .042(3) .027(2) .0017(16) .0003(18) -.0024(14)
O3 .043(2) .0296(17) .0260(15) .0014(15) -.0012(16) -.0040(14)
O4 .030(2) .048(2) .0506(19) .0028(15) -.0026(17) .0016(18)
O5 .053(2) .040(2) .035(2) -.0071(18) -.0142(17) -.0109(17)
O6 .044(2) .063(3) .0340(18) -.0031(19) .0069(17) -.0043(17)
O7 .0332(19) .042(3) .030(2) .0008(16) .0016(18) -.0066(14)
O8 .041(2) .0350(19) .0339(16) -.0006(15) .0024(16) -.0005(15)
O9 .030(2) .053(2) .0464(19) -.0002(15) -.0046(17) .0035(19)
O10 .049(2) .032(2) .053(3) -.0035(16) .0012(17) -.0172(19)
C1 .034(3) .035(3) .034(3) -.002(2) -.006(2) .000(2)
C2 .030(3) .026(3) .038(4) -.005(2) .007(3) .003(2)
C3 .033(3) .040(3) .031(3) -.010(3) .001(2) -.003(3)
C4 .029(3) .035(3) .058(3) -.001(3) -.007(3) .007(2)
C5 .031(3) .032(3) .067(4) .001(2) .009(3) -.012(3)
C6 .031(3) .031(3) .041(3) .000(2) .005(2) -.006(2)
C7 .020(2) .035(3) .034(3) -.008(2) .000(2) -.002(2)
C8 .038(3) .038(3) .030(3) -.010(2) .012(2) -.006(3)
C9 .045(3) .038(3) .021(3) -.003(3) .003(2) .003(2)
C10 .046(3) .037(3) .024(3) .000(3) -.005(2) -.005(2)
C11 .031(3) .034(3) .033(2) -.004(2) .003(2) .000(2)
C12 .040(3) .031(3) .034(3) .004(3) -.003(2) -.001(2)
C13 .043(3) .034(3) .041(4) -.004(2) -.003(3) .011(2)
C14 .051(4) .037(3) .035(3) -.014(3) -.010(3) .004(3)
C15 .058(4) .035(3) .032(3) -.004(3) .003(3) .003(2)
C16 .048(3) .033(3) .035(3) .003(2) .001(2) -.001(2)
C17 .091(5) .065(4) .030(3) -.027(4) -.023(3) .008(3)
C18 .036(3) .043(3) .029(3) -.002(3) .000(2) .003(2)
C19 .029(3) .028(3) .031(4) -.002(2) .000(2) .0030(19)
C20 .036(3) .045(3) .049(4) -.005(3) .003(3) .019(3)
C21 .031(3) .050(3) .053(3) -.003(3) -.002(3) .016(3)
C22 .026(3) .032(3) .074(4) -.001(2) -.002(3) .008(3)
C23 .028(3) .031(3) .055(3) -.003(3) .005(3) -.004(2)
C24 .024(3) .034(3) .047(4) -.003(3) .002(2) .003(3)
C25 .035(3) .047(3) .035(3) .000(3) .006(3) -.011(3)
C26 .056(4) .033(3) .029(3) -.002(3) .000(3) .000(3)
C27 .033(3) .033(3) .037(3) .007(2) -.002(2) .001(2)
C28 .028(3) .026(3) .033(2) -.002(2) -.003(2) .003(2)
C29 .043(3) .032(3) .039(3) -.012(2) .001(3) .002(2)
C30 .060(4) .036(3) .034(3) -.012(3) -.002(3) .002(2)
C31 .054(4) .038(3) .034(3) -.021(3) -.016(3) .013(3)
C32 .033(3) .043(4) .051(4) -.014(3) -.007(3) .013(3)
C33 .039(3) .041(3) .033(3) -.009(3) .002(2) .007(2)
C34 .065(4) .076(4) .051(3) -.025(4) -.018(3) .011(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O3 . 1.572(3) yes
S2 O8 . 1.572(3) yes
S1 O4 . 1.429(3) yes
S2 O9 . 1.421(3) yes
S1 O5 . 1.417(4) yes
S2 O10 . 1.432(4) yes
S1 C11 . 1.764(5) yes
S2 C28 . 1.749(4) yes
O1 C1 . 1.221(5) yes
O6 C18 . 1.206(5) yes
O2 C7 . 1.363(6) yes
O7 C24 . 1.366(6) yes
O2 C8 . 1.452(6) yes
O7 C25 . 1.430(7) yes
O3 C10 . 1.475(6) yes
O8 C27 . 1.479(6) yes
C1 C2 . 1.466(7) ?
C2 C3 . 1.399(7) ?
C2 C7 . 1.409(7) ?
C3 C4 . 1.381(6) ?
C4 C5 . 1.391(7) ?
C5 C6 . 1.370(6) ?
C6 C7 . 1.396(6) ?
C8 C9 . 1.512(7) yes
C25 C26 . 1.494(7) yes
C9 C10 . 1.494(6) yes
C26 C27 . 1.508(6) yes
C11 C12 . 1.373(6) ?
C11 C16 . 1.378(6) ?
C12 C13 . 1.398(9) ?
C13 C14 . 1.374(8) ?
C14 C15 . 1.380(7) ?
C14 C17 . 1.518(6) ?
C15 C16 . 1.381(6) ?
C18 C19 . 1.473(7) ?
C19 C20 . 1.376(8) ?
C19 C24 . 1.393(8) ?
C20 C21 . 1.369(7) ?
C21 C22 . 1.368(7) ?
C22 C23 . 1.381(6) ?
C23 C24 . 1.390(6) ?
C28 C29 . 1.383(6) ?
C28 C33 . 1.405(6) ?
C29 C30 . 1.402(6) ?
C30 C31 . 1.372(7) ?
C31 C32 . 1.409(8) ?
C31 C34 . 1.519(6) ?
C32 C33 . 1.381(8) ?