#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009133.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_2009133
loop_
_publ_author_name
'V. Kabaleeswaran'
'S. S. Rajan'
'Geetha Gopalakrishnan'
'T. R. Govindachari'
_publ_section_title
;
Salannin and 3-deacetylsalannin
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1952
_journal_page_last               1955
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C34 H44 O9'
_chemical_formula_weight         596.71
_chemical_name_common            Salannin
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 106.90(2)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            2
_cell_length_a                   11.963(2)
_cell_length_b                   7.824(2)
_cell_length_c                   17.573(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1573.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.259
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2009133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
O1 -.4411(3) -.3984(5) -.2265(2) .0513(9) Uani d . 1 . . O
O3 -.5250(3) -.6861(6) -.1469(2) .0570(10) Uani d . 1 . . O
O5 -.1292(6) -.4516(10) -.5714(3) .107(2) Uani d . 1 . . O
O6 -.1927(3) -.8603(5) -.0743(2) .0527(9) Uani d . 1 . . O
O7 -.1627(3) -.7580(5) -.2251(2) .0528(9) Uani d . 1 . . O
O12 -.2873(7) -.1481(10) -.3469(3) .121(3) Uani d . 1 . . O
O24 -.6865(4) -.6532(10) -.1095(3) .095(2) Uani d . 1 . . O
O27 -.3531(4) -.0277(6) -.2550(3) .0684(12) Uani d . 1 . . O
O31 -.5940(4) -.2218(8) -.2459(3) .0855(15) Uani d . 1 . . O
C1 -.3895(4) -.3368(7) -.1456(3) .0467(11) Uani d . 1 . . C
H1 -.3908 -.2115 -.1459 .056 Uiso calc R 1 . . H
C2 -.4596(5) -.4016(8) -.0909(3) .0549(14) Uani d . 1 . . C
H2A -.5404 -.3675 -.1138 .066 Uiso calc R 1 . . H
H2B -.4308 -.3437 -.0402 .066 Uiso calc R 1 . . H
C3 -.4572(5) -.5964(8) -.0750(3) .0514(13) Uani d . 1 . . C
H3 -.4920 -.6188 -.0319 .062 Uiso calc R 1 . . H
C4 -.3316(5) -.6622(7) -.0506(3) .0475(12) Uani d . 1 . . C
C5 -.2695(4) -.5892(7) -.1088(3) .0403(11) Uani d . 1 . . C
H5 -.3149 -.6312 -.1612 .048 Uiso calc R 1 . . H
C6 -.1581(4) -.6904(7) -.0884(3) .0449(11) Uani d . 1 . . C
H6 -.1054 -.6457 -.0388 .054 Uiso calc R 1 . . H
C7 -.0985(4) -.6752(7) -.1534(3) .0459(11) Uani d . 1 . . C
H7 -.0209 -.7276 -.1347 .055 Uiso calc R 1 . . H
C8 -.0838(4) -.4825(7) -.1736(3) .0449(12) Uani d . 1 . . C
C9 -.2013(4) -.3793(7) -.1868(3) .0408(10) Uani d . 1 . . C
H9 -.2563 -.4297 -.2341 .049 Uiso calc R 1 . . H
C10 -.2602(4) -.3982(7) -.1190(3) .0435(11) Uani d . 1 . . C
C11 -.1821(5) -.1913(8) -.2104(3) .0554(14) Uani d . 1 . . C
H11A -.1744 -.1180 -.1647 .066 Uiso calc R 1 . . H
H11B -.1093 -.1855 -.2241 .066 Uiso calc R 1 . . H
C12 -.2784(6) -.1239(9) -.2787(4) .0635(16) Uani d . 1 . . C
C13 .0087(5) -.4771(10) -.2931(3) .0603(15) Uani d . 1 . . C
C14 -.0677(4) -.5161(8) -.2537(3) .0485(12) Uani d . 1 . . C
C15 -.1435(5) -.6645(7) -.2900(3) .0480(12) Uani d . 1 . . C
H15 -.2182 -.6232 -.3249 .058 Uiso calc R 1 . . H
C16 -.0730(6) -.7493(10) -.3396(4) .0717(18) Uani d . 1 . . C
H16A -.1239 -.8046 -.3863 .086 Uiso calc R 1 . . H
H16B -.0190 -.8331 -.3085 .086 Uiso calc R 1 . . H
C17 -.0070(6) -.5983(10) -.3631(4) .0676(17) Uani d . 1 . . C
H17 .0697 -.6372 -.3656 .081 Uiso calc R 1 . . H
C18 .0988(6) -.3377(13) -.2781(5) .089(3) Uani d . 1 . . C
H18A .1397 -.3429 -.3176 .133 Uiso calc R 1 . . H
H18B .1532 -.3524 -.2263 .133 Uiso calc R 1 . . H
H18C .0610 -.2286 -.2808 .133 Uiso calc R 1 . . H
C19 -.1949(5) -.2994(8) -.0437(3) .0547(13) Uani d . 1 . . C
H19A -.1937 -.1799 -.0560 .082 Uiso calc R 1 . . H
H19B -.1162 -.3411 -.0244 .082 Uiso calc R 1 . . H
H19C -.2339 -.3152 -.0036 .082 Uiso calc R 1 . . H
C20 -.0730(6) -.5171(10) -.4421(4) .0671(17) Uani d . 1 . . C
C21 -.0534(6) -.5440(13) -.5134(4) .082(2) Uani d . 1 . . C
H21 .0040 -.6159 -.5215 .099 Uiso calc R 1 . . H
C22 -.1680(7) -.4059(12) -.4581(4) .085(2) Uani d . 1 . . C
H22 -.2026 -.3638 -.4209 .102 Uiso calc R 1 . . H
C23 -.2009(7) -.3701(12) -.5355(4) .079(2) Uani d . 1 . . C
H23 -.2633 -.3001 -.5611 .094 Uiso calc R 1 . . H
C24 -.6399(5) -.7052(10) -.1569(3) .0622(15) Uani d . 1 . . C
C25 -.6984(6) -.7998(14) -.2312(5) .091(2) Uani d . 1 . . C
H25A -.6422 -.8265 -.2589 .136 Uiso calc R 1 . . H
H25B -.7593 -.7302 -.2646 .136 Uiso calc R 1 . . H
H25C -.7314 -.9036 -.2183 .136 Uiso calc R 1 . . H
C27 -.4382(7) .0625(13) -.3166(5) .099(3) Uani d . 1 . . C
H27A -.4877 .1283 -.2935 .149 Uiso calc R 1 . . H
H27B -.4846 -.0180 -.3538 .149 Uiso calc R 1 . . H
H27C -.3990 .1375 -.3437 .149 Uiso calc R 1 . . H
C28 -.3088(5) -.8523(7) -.0635(3) .0516(13) Uani d . 1 . . C
H28A -.3117 -.9195 -.0177 .062 Uiso calc R 1 . . H
H28B -.3669 -.8960 -.1101 .062 Uiso calc R 1 . . H
C29 -.2780(5) -.6195(8) .0378(3) .0566(14) Uani d . 1 . . C
H29A -.1987 -.6593 .0551 .085 Uiso calc R 1 . . H
H29B -.3223 -.6743 .0684 .085 Uiso calc R 1 . . H
H29C -.2794 -.4980 .0451 .085 Uiso calc R 1 . . H
C30 .0232(5) -.4065(10) -.1127(3) .0619(15) Uani d . 1 . . C
H30A .0060 -.3886 -.0633 .093 Uiso calc R 1 . . H
H30B .0429 -.2993 -.1321 .093 Uiso calc R 1 . . H
H30C .0879 -.4839 -.1046 .093 Uiso calc R 1 . . H
C31 -.5398(5) -.3264(9) -.2711(4) .0624(16) Uani d . 1 . . C
C32 -.5762(5) -.3925(12) -.3552(4) .0722(19) Uani d . 1 . . C
C33 -.6861(7) -.329(2) -.4064(6) .116(4) Uani d . 1 . . C
H33A -.7222 -.2567 -.3763 .174 Uiso calc R 1 . . H
H33B -.7367 -.4238 -.4275 .174 Uiso calc R 1 . . H
H33C -.6721 -.2651 -.4493 .174 Uiso calc R 1 . . H
C34 -.5038(7) -.4986(12) -.3801(4) .087(2) Uani d . 1 . . C
H34 -.4349 -.5324 -.3427 .105 Uiso calc R 1 . . H
C35 -.5262(14) -.565(3) -.4626(6) .183(7) Uani d . 1 . . C
H35A -.4627 -.6372 -.4654 .275 Uiso calc R 1 . . H
H35B -.5329 -.4707 -.4987 .275 Uiso calc R 1 . . H
H35C -.5976 -.6293 -.4769 .275 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
O1 .0506(18) .050(2) .0546(19) .0122(18) .0181(15) .0098(18)
O3 .0551(19) .064(3) .058(2) -.002(2) .0253(16) -.002(2)
O5 .136(5) .115(5) .072(3) -.019(4) .032(3) .004(3)
O6 .070(2) .036(2) .056(2) .0111(18) .0242(17) .0095(17)
O7 .068(2) .047(2) .0487(19) -.0051(19) .0252(16) -.0038(17)
O12 .190(6) .116(6) .054(3) .073(5) .032(3) .016(3)
O24 .070(3) .141(6) .087(3) -.003(3) .042(2) -.013(4)
O27 .077(3) .057(3) .074(2) .008(2) .027(2) .010(2)
O31 .076(3) .082(4) .106(4) .038(3) .036(3) .017(3)
C1 .056(3) .035(3) .052(3) .010(2) .021(2) .005(2)
C2 .065(3) .048(3) .061(3) .015(3) .032(3) .002(3)
C3 .062(3) .049(3) .053(3) .000(3) .031(2) -.003(2)
C4 .065(3) .039(3) .043(2) -.002(2) .023(2) .006(2)
C5 .050(3) .036(3) .038(2) .002(2) .0175(19) .0019(19)
C6 .054(3) .039(3) .042(2) .005(2) .014(2) .007(2)
C7 .048(2) .042(3) .047(2) .008(2) .011(2) .004(2)
C8 .045(2) .044(3) .046(2) -.005(2) .012(2) -.001(2)
C9 .050(2) .033(3) .039(2) .000(2) .0126(19) .000(2)
C10 .056(3) .034(3) .042(2) .001(2) .016(2) .000(2)
C11 .069(3) .039(3) .064(3) -.007(3) .029(3) .004(3)
C12 .090(4) .047(4) .059(3) .001(3) .029(3) .010(3)
C13 .051(3) .074(4) .060(3) -.001(3) .023(2) .004(3)
C14 .047(2) .048(3) .053(3) -.001(2) .019(2) .005(2)
C15 .057(3) .046(3) .046(2) -.001(2) .022(2) -.004(2)
C16 .091(4) .067(5) .069(4) .017(4) .041(3) -.001(3)
C17 .071(4) .071(4) .073(4) .009(3) .040(3) .009(3)
C18 .074(4) .110(7) .090(5) -.030(5) .038(4) .006(5)
C19 .077(4) .039(3) .049(3) -.005(3) .021(3) -.007(2)
C20 .080(4) .070(4) .062(3) -.009(4) .038(3) -.002(3)
C21 .087(4) .098(6) .068(4) -.004(5) .032(4) .000(4)
C22 .103(5) .084(6) .084(4) .014(5) .051(4) .010(4)
C23 .096(5) .082(5) .059(3) .009(4) .026(3) .010(4)
C24 .059(3) .070(4) .058(3) .005(3) .018(2) .012(3)
C25 .073(4) .110(7) .083(4) -.002(5) .012(3) -.012(5)
C27 .103(6) .078(6) .118(6) .016(5) .033(5) .038(5)
C28 .065(3) .037(3) .057(3) -.003(3) .024(2) .006(2)
C29 .079(4) .048(3) .046(3) .009(3) .025(2) .004(3)
C30 .053(3) .067(4) .061(3) -.012(3) .009(2) -.008(3)
C31 .051(3) .064(4) .075(4) .011(3) .024(3) .025(3)
C32 .064(3) .082(5) .068(4) -.001(4) .016(3) .023(4)
C33 .074(4) .157(11) .114(6) .025(6) .024(4) .027(7)
C34 .103(5) .085(6) .059(4) .023(5) .001(4) -.010(4)
C35 .235(16) .191(18) .105(8) .047(15) .020(9) -.011(10)
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
O1 C31 . 1.337(7) ?
O1 C1 . 1.457(6) ?
O3 C24 . 1.343(7) ?
O3 C3 . 1.466(7) ?
O5 C23 . 1.362(10) ?
O5 C21 . 1.358(10) ?
O6 C6 . 1.435(7) ?
O6 C28 . 1.456(7) ?
O7 C7 . 1.427(6) ?
O7 C15 . 1.428(6) ?
O12 C12 . 1.188(7) ?
O24 C24 . 1.201(8) ?
O27 C12 . 1.325(8) ?
O27 C27 . 1.437(9) ?
O31 C31 . 1.206(8) ?
C1 C2 . 1.533(7) ?
C1 C10 . 1.556(7) ?
C1 H1 . .9800 ?
C2 C3 . 1.548(9) ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C3 C4 . 1.528(8) ?
C3 H3 . .9800 ?
C4 C29 . 1.534(7) ?
C4 C5 . 1.538(6) ?
C4 C28 . 1.540(8) ?
C5 C6 . 1.502(7) ?
C5 C10 . 1.513(8) ?
C5 H5 . .9800 ?
C6 C7 . 1.517(7) ?
C6 H6 . .9800 ?
C7 C8 . 1.570(8) ?
C7 H7 . .9800 ?
C8 C14 . 1.497(7) ?
C8 C30 . 1.531(7) ?
C8 C9 . 1.578(7) ?
C9 C10 . 1.557(6) ?
C9 C11 . 1.563(8) ?
C9 H9 . .9800 ?
C10 C19 . 1.537(7) ?
C11 C12 . 1.497(9) ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C13 C14 . 1.333(7) ?
C13 C18 . 1.502(11) ?
C13 C17 . 1.521(10) ?
C14 C15 . 1.498(8) ?
C15 C16 . 1.529(7) ?
C15 H15 . .9800 ?
C16 C17 . 1.542(10) ?
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C17 C20 . 1.522(9) ?
C17 H17 . .9800 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
C20 C21 . 1.357(9) ?
C20 C22 . 1.393(11) ?
C21 H21 . .9300 ?
C22 C23 . 1.330(10) ?
C22 H22 . .9300 ?
C23 H23 . .9300 ?
C24 C25 . 1.488(10) ?
C25 H25A . .9600 ?
C25 H25B . .9600 ?
C25 H25C . .9600 ?
C27 H27A . .9600 ?
C27 H27B . .9600 ?
C27 H27C . .9600 ?
C28 H28A . .9700 ?
C28 H28B . .9700 ?
C29 H29A . .9600 ?
C29 H29B . .9600 ?
C29 H29C . .9600 ?
C30 H30A . .9600 ?
C30 H30B . .9600 ?
C30 H30C . .9600 ?
C31 C32 . 1.506(10) ?
C32 C34 . 1.361(11) ?
C32 C33 . 1.447(10) ?
C33 H33A . .9600 ?
C33 H33B . .9600 ?
C33 H33C . .9600 ?
C34 C35 . 1.488(14) ?
C34 H34 . .9300 ?
C35 H35A . .9600 ?
C35 H35B . .9600 ?
C35 H35C . .9600 ?