#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000304.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_2000304
loop_
_publ_author_name
'Sun, K.-L.'
'Chan, J. A.'
'Baures, P. W.'
'Eggleston, D. S.'
_publ_section_title
;
 Paucin methanolate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1253
_journal_page_last               1256
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C24 H36 O11'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.91(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.819(5)
_cell_length_b                   6.591(6)
_cell_length_c                   18.044(8)
_cell_volume                     1284.9(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    0.8198
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             536
_[local]_cod_data_source_file    st0487.cif
_[local]_cod_data_source_block   st0487a
_[local]_cod_cif_authors_sg_H-M  P21
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
OMe .8830(3) .262 .7698(2)
O2' .0438(2) 1.3378(5) .88510(10)
O2 .2211(2) 1.2334(5) .78090(10)
O3' -.0127(2) 1.0039(5) .97550(10)
O3 .0833(3) 1.7471(6) .4968(2)
O4' .2091(2) .7897(5) 1.03590(10)
O4 .4676(3) 1.0786(6) .5944(2)
O5 .3096(2) 1.0036(5) .86280(10)
O6' .5337(2) .8295(6) .9257(2)
O7' .5433(3) .6430(10) .8263(2)
O12 .0542(4) 1.7350(9) .3747(2)
CMe .7708(5) .3580(10) .7596(4)
C1 .2772(3) 1.4326(6) .6768(2)
C1' .2366(4) 1.1839(7) .8554(2)
C2' .1082(3) 1.1493(7) .8826(2)
C2 .3275(3) 1.3197(7) .7470(2)
C3' .1119(3) 1.0532(7) .9595(2)
C3 .4143(4) 1.1579(7) .7199(2)
C4' .1954(4) .8700(7) .9620(2)
C4 .4262(3) 1.1981(7) .6381(2)
C5' .3216(3) .9337(7) .9371(2)
C5 .3806(3) 1.4111(7) .6210(2)
C6' .4110(4) .7564(8) .9388(3)
C6 .3391(3) 1.4403(8) .5378(2)
C7 .1975(3) 1.4406(8) .5223(2)
C7' .5898(4) .7640(10) .8674(2)
C8 .1286(4) 1.6169(8) .5580(2)
C8' .7095(4) .8640(10) .8580(3)
C9 .2005(4) 1.7523(8) .6124(2)
C10 .2314(4) 1.6504(7) .6880(2)
C11 .1654(4) 1.4669(9) .4407(2)
C12 .0955(5) 1.6570(10) .4303(3)
C13 .1895(5) 1.3480(10) .3840(3)
C14 .4934(4) 1.5467(8) .6391(3)
C15 .1204(4) 1.6602(8) .7368(2)
HOMe .9017 .2544 .7210
HC1' .2773 1.2929 .8828
H1CMe .7315 .3841 .8069
HC1 .1973 1.3701 .6578
HO2' -.0104 1.3137 .8466
HC2 .3613 1.4179 .7851
H2CMe .7125 .2756 .7257
HC2' .0546 1.0429 .8496
HO3' -.0292 .9589 1.0156
H3CMe .7828 .4944 .7335
HC3' .1386 1.1250 1.0000
HC4' .1679 .7500 .9335
HO4' .1386 .7089 1.0332
HC5' .3593 1.0429 .9648
HC7 .1718 1.3073 .5437
HC8 .0566 1.5839 .5839
HC10 .3066 1.7500 .7011
H1C3 .3886 1.0000 .7148
H1C6 .3715 1.5753 .5206
H1C6' .4160 .7089 1.0000
H1C8' .7269 .9629 .8999
H1C9 .2808 1.7910 .5898
H2C3 .5000 1.1250 .7500
H2C6 .3753 1.3300 .5080
H2C6' .3906 .6679 .9179
H2C8' .7046 .9450 .8099
H2C9 .1512 1.8772 .6203
H3C8' .7766 .7639 .8564
H1C13 .2500 1.2089 .3984
H1C14 .5215 1.5296 .6920
H1C15 .0479 1.5894 .7118
H2C13 .1679 1.3750 .3339
H2C14 .4705 1.6918 .6292
H2C15 .0979 1.8060 .7455
H3C14 .5618 1.5072 .6063
H3C15 .1414 1.5939 .7857
_cod_database_code 2000304