#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010501.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_2010501
loop_
_publ_author_name
'Kabaleeswaran, V.'
'Malathi, R.'
'Rajan, S.S.'
'Suresh, G.'
'Narashiman, N.S.'
_publ_section_title
;
Nimonol and 6-oxonimonol
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              82
_journal_page_last               84
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C28 H36 O5'
_chemical_formula_weight         452.57
_chemical_name_common            nimonol
_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                 113.86(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   10.087(3)
_cell_length_b                   11.044(3)
_cell_length_c                   12.342(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1257.3(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.195
_[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               2010501
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 -.0721(6) .6257(5) .3588(4) .1109(15) Uani d . 1 . . O
O2 .2463(3) .2317(3) .5431(2) .0752(8) Uani d . 1 . . O
H2 .1971 .1960 .5721 .113 Uiso calc R 1 . . H
O3 .4098(2) .2294(2) .4128(2) .0555(6) Uani d . 1 . . O
O4 .5396(4) .0891(4) .5454(3) .0873(10) Uani d . 1 . . O
O5 .6962(5) .0809(5) -.0689(5) .1110(14) Uani d . 1 . . O
C1 .0816(4) .4812(4) .1878(3) .0628(9) Uani d . 1 . . C
H1 .1060 .4967 .1241 .075 Uiso calc R 1 . . H
C2 .0516(4) .5736(4) .2439(4) .0691(9) Uani d . 1 . . C
H2A .0595 .6526 .2210 .083 Uiso calc R 1 . . H
C3 .0069(5) .5519(4) .3404(4) .0705(10) Uani d . 1 . . C
C4 .0595(4) .4390(4) .4172(3) .0618(9) Uani d . 1 . . C
C5 .1441(3) .3549(3) .3642(3) .0528(7) Uani d . 1 . . C
H5 .2394 .3929 .3869 .063 Uiso calc R 1 . . H
C6 .1754(4) .2270(4) .4169(3) .0596(8) Uani d . 1 . . C
H6 .0843 .1820 .3936 .072 Uiso calc R 1 . . H
C7 .2776(4) .1595(3) .3736(3) .0560(7) Uani d . 1 . . C
H7 .2983 .0787 .4093 .067 Uiso calc R 1 . . H
C8 .2191(4) .1487(3) .2382(3) .0570(8) Uani d . 1 . . C
C9 .1792(4) .2769(3) .1843(3) .0544(7) Uani d . 1 . . C
H9 .2709 .3216 .2138 .065 Uiso calc R 1 . . H
C10 .0767(4) .3522(4) .2257(3) .0555(8) Uani d . 1 . . C
C26 .5303(4) .1860(4) .4999(4) .0651(9) Uani d . 1 . . C
C11 .1306(5) .2720(5) .0487(3) .0711(10) Uani d . 1 . . C
H11A .0397 .2282 .0145 .085 Uiso calc R 1 . . H
H11B .1128 .3540 .0179 .085 Uiso calc R 1 . . H
C12 .2376(6) .2133(7) .0093(4) .100(2) Uani d . 1 . . C
H12A .2709 .2740 -.0307 .120 Uiso calc R 1 . . H
H12B .1868 .1518 -.0488 .120 Uiso calc R 1 . . H
C13 .3704(4) .1546(3) .1043(3) .0534(7) Uani d . 1 . . C
C14 .3346(5) .0969(4) .2010(3) .0631(9) Uani d . 1 . . C
C15 .4117(9) -.0024(5) .2391(6) .117(3) Uani d . 1 . . C
H15 .4104 -.0493 .3013 .140 Uiso calc R 1 . . H
C16 .5019(9) -.0316(6) .1715(6) .114(3) Uani d . 1 . . C
H16A .5003 -.1176 .1549 .136 Uiso calc R 1 . . H
H16B .6015 -.0054 .2138 .136 Uiso calc R 1 . . H
C17 .4252(5) .0416(4) .0582(4) .0657(9) Uani d . 1 . . C
H17 .3394 -.0046 .0079 .079 Uiso calc R 1 . . H
C18 .4913(6) .2469(5) .1548(6) .0909(16) Uani d . 1 . . C
H18A .5114 .2816 .0917 .136 Uiso calc R 1 . . H
H18B .5769 .2080 .2103 .136 Uiso calc R 1 . . H
H18C .4620 .3097 .1943 .136 Uiso calc R 1 . . H
C19 -.0840(4) .3112(5) .1690(4) .0774(12) Uani d . 1 . . C
H19A -.0912 .2290 .1914 .116 Uiso calc R 1 . . H
H19B -.1192 .3165 .0843 .116 Uiso calc R 1 . . H
H19C -.1409 .3627 .1961 .116 Uiso calc R 1 . . H
C20 .5115(5) .0650(4) -.0130(4) .0660(9) Uani d . 1 . . C
C21 .6550(6) .0580(6) .0205(5) .0885(14) Uani d . 1 . . C
H21 .7197 .0394 .0972 .106 Uiso calc R 1 . . H
C22 .4568(7) .0955(6) -.1370(5) .0915(15) Uani d . 1 . . C
H22 .3605 .1071 -.1887 .110 Uiso calc R 1 . . H
C23 .5748(11) .1039(7) -.1626(7) .117(2) Uani d . 1 . . C
H23 .5712 .1234 -.2370 .140 Uiso calc R 1 . . H
C27 .6485(5) .2760(6) .5279(5) .0858(13) Uani d . 1 . . C
H27A .6127 .3463 .4789 .129 Uiso calc R 1 . . H
H27B .7269 .2412 .5132 .129 Uiso calc R 1 . . H
H27C .6825 .2989 .6098 .129 Uiso calc R 1 . . H
C28 .1637(5) .4903(5) .5381(4) .0771(11) Uani d . 1 . . C
H28A .2028 .4249 .5932 .116 Uiso calc R 1 . . H
H28B .1119 .5448 .5676 .116 Uiso calc R 1 . . H
H28C .2414 .5329 .5287 .116 Uiso calc R 1 . . H
C29 -.0671(5) .3782(6) .4347(5) .0847(13) Uani d . 1 . . C
H29A -.0327 .3074 .4832 .127 Uiso calc R 1 . . H
H29B -.1401 .3553 .3591 .127 Uiso calc R 1 . . H
H29C -.1077 .4337 .4728 .127 Uiso calc R 1 . . H
C30 .0917(6) .0560(5) .1977(5) .0808(12) Uani d . 1 . . C
H30A .0164 .0852 .2197 .121 Uiso calc R 1 . . H
H30B .1261 -.0206 .2351 .121 Uiso calc R 1 . . H
H30C .0540 .0466 .1132 .121 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 .137(3) .106(3) .109(3) .051(3) .069(3) .004(2)
O2 .0798(17) .092(2) .0579(13) -.0025(16) .0320(12) .0106(15)
O3 .0491(12) .0567(12) .0556(12) -.0007(10) .0159(9) .0058(10)
O4 .078(2) .091(2) .0832(19) .0158(17) .0226(15) .0309(18)
O5 .119(3) .120(4) .123(3) .002(3) .078(3) -.011(3)
C1 .0562(18) .068(2) .0613(18) .0127(16) .0202(15) .0061(17)
C2 .070(2) .062(2) .076(2) .0118(18) .0304(18) .0053(18)
C3 .066(2) .073(2) .070(2) .0128(19) .0246(17) -.0075(19)
C4 .0514(17) .072(2) .0655(18) -.0027(16) .0271(15) -.0065(18)
C5 .0418(14) .0620(18) .0538(16) -.0048(13) .0186(12) .0003(14)
C6 .0567(17) .063(2) .0591(17) -.0066(16) .0235(14) .0056(15)
C7 .0542(17) .0517(17) .0619(17) -.0055(14) .0231(14) .0099(15)
C8 .0596(18) .0486(16) .0600(17) -.0033(15) .0214(14) -.0008(14)
C9 .0510(16) .0532(16) .0541(16) .0046(14) .0164(13) .0016(14)
C10 .0462(16) .0607(19) .0558(16) .0008(14) .0167(13) .0001(15)
C26 .055(2) .077(2) .0604(17) .0108(17) .0208(15) .0025(18)
C11 .069(2) .080(3) .0535(17) .020(2) .0135(15) .0003(18)
C12 .089(3) .150(6) .0541(19) .054(4) .023(2) .020(3)
C13 .0584(18) .0469(15) .0500(15) .0029(14) .0168(13) -.0008(13)
C14 .080(2) .0485(17) .0640(19) .0044(16) .0326(17) .0007(15)
C15 .189(7) .078(3) .133(5) .062(4) .116(5) .049(3)
C16 .178(7) .079(3) .122(4) .066(4) .101(5) .042(3)
C17 .079(2) .0498(17) .071(2) -.0031(17) .0325(19) -.0090(16)
C18 .092(3) .073(3) .129(4) -.025(2) .067(3) -.047(3)
C19 .0480(19) .092(3) .082(2) .0003(19) .0152(17) -.016(2)
C20 .082(2) .0535(19) .0665(19) .0034(17) .0336(17) -.0104(16)
C21 .086(3) .099(4) .089(3) .003(3) .043(2) -.016(3)
C22 .113(4) .089(3) .074(2) .018(3) .039(3) .004(2)
C23 .182(8) .091(4) .120(5) .013(5) .105(6) .005(4)
C27 .054(2) .091(3) .094(3) .000(2) .011(2) -.016(3)
C28 .076(3) .086(3) .068(2) -.004(2) .029(2) -.017(2)
C29 .067(2) .102(4) .102(3) -.005(2) .052(2) -.007(3)
C30 .084(3) .063(2) .088(3) -.018(2) .026(2) -.016(2)
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 C3 . 1.223(5) y
O2 C6 . 1.428(4) y
O2 H2 . .8200 ?
O3 C26 . 1.344(5) y
O3 C7 . 1.445(4) y
O4 C26 . 1.195(6) y
O5 C23 . 1.325(10) y
O5 C21 . 1.350(6) y
C1 C2 . 1.334(6) ?
C1 C10 . 1.506(6) ?
C1 H1 . .9300 ?
C2 C3 . 1.455(6) ?
C2 H2A . .9300 ?
C3 C4 . 1.526(6) ?
C4 C29 . 1.533(5) ?
C4 C28 . 1.543(6) ?
C4 C5 . 1.572(5) ?
C5 C6 . 1.534(5) ?
C5 C10 . 1.563(5) ?
C5 H5 . .9800 ?
C6 C7 . 1.533(5) ?
C6 H6 . .9800 ?
C7 C8 . 1.534(5) ?
C7 H7 . .9800 ?
C8 C14 . 1.526(5) ?
C8 C9 . 1.547(5) ?
C8 C30 . 1.558(5) ?
C9 C11 . 1.542(5) ?
C9 C10 . 1.565(5) ?
C9 H9 . .9800 ?
C10 C19 . 1.551(5) ?
C26 C27 . 1.482(7) ?
C11 C12 . 1.499(6) ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C13 . 1.523(5) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C14 . 1.520(5) ?
C13 C18 . 1.516(6) ?
C13 C17 . 1.562(5) ?
C14 C15 . 1.316(6) ?
C15 C16 . 1.497(7) ?
C15 H15 . .9300 ?
C16 C17 . 1.527(7) ?
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C17 C20 . 1.487(6) ?
C17 H17 . .9800 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
C20 C21 . 1.338(7) ?
C20 C22 . 1.442(6) ?
C21 H21 . .9300 ?
C22 C23 . 1.353(10) ?
C22 H22 . .9300 ?
C23 H23 . .9300 ?
C27 H27A . .9600 ?
C27 H27B . .9600 ?
C27 H27C . .9600 ?
C28 H28A . .9600 ?
C28 H28B . .9600 ?
C28 H28C . .9600 ?
C29 H29A . .9600 ?
C29 H29B . .9600 ?
C29 H29C . .9600 ?
C30 H30A . .9600 ?
C30 H30B . .9600 ?
C30 H30C . .9600 ?