#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012075.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_2012075
loop_
_publ_author_name
'Toscano, Rub\'en A.'
'Maldonado, Emma'
'Ortega, Alfredo'
'C\'ardenas, Jorge'
_publ_section_title
;
Amarisolide monohydrate, a 2-(\b-glucosyl)neoclerodane
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              846
_journal_page_last               847
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C26 H36 O9, H2 O'
_chemical_formula_sum            'C26 H38 O10'
_chemical_formula_weight         510.56
_chemical_name_common            'Amarisolide Monohydrate'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.997(2)
_cell_length_b                   8.4410(10)
_cell_length_c                   17.7630(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2545.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.332
_[local]_cod_cif_authors_sg_H-M  'C 2'
_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               2012075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
C1 -.11391(19) .8218(4) .72558(19) .0348(7) Uani d . 1 . . C
H1A -.093(2) .721(5) .726(2) .042 Uiso d . 1 . . H
H1B -.165(2) .821(5) .701(2) .042 Uiso d . 1 . . H
O1 .01980(11) .9002(5) .71008(11) .0319(4) Uani d . 1 . . O
C2 -.05927(18) .9216(5) .67860(17) .0325(6) Uani d . 1 . . C
H2 -.065(2) .883(5) .629(2) .039 Uiso d . 1 . . H
C3 -.08540(18) 1.0927(5) .67841(18) .0331(6) Uani d . 1 . . C
H3 -.079(2) 1.153(5) .637(2) .040 Uiso d . 1 . . H
C4 -.12961(17) 1.1475(5) .73207(18) .0319(6) Uani d . 1 . . C
C5 -.15668(16) 1.0596(5) .80000(16) .0289(6) Uani d . 1 . . C
C6 -.1352(2) 1.1448(5) .87479(19) .0358(6) Uani d . 1 . . C
H6A -.159(2) 1.243(5) .872(2) .043 Uiso d . 1 . . H
H6B -.080(2) 1.152(5) .881(2) .043 Uiso d . 1 . . H
C7 -.1626(2) 1.0471(6) .9408(2) .0415(7) Uani d . 1 . . C
H7A -.148(2) 1.087(5) .987(2) .050 Uiso d . 1 . . H
H7B -.219(3) 1.044(5) .943(2) .050 Uiso d . 1 . . H
C8 -.13108(19) .8771(6) .94405(18) .0368(7) Uani d . 1 . . C
H8 -.073(2) .882(5) .952(2) .044 Uiso d . 1 . . H
C9 -.14606(17) .7859(5) .86838(18) .0329(6) Uani d . 1 . . C
C10 -.11778(16) .8949(5) .80456(16) .0279(5) Uani d . 1 . . C
H10 -.064(2) .917(4) .8216(19) .034 Uiso d . 1 . . H
C11 -.09875(19) .6282(5) .8697(2) .0391(7) Uani d . 1 . . C
H11A -.112(2) .570(5) .820(2) .047 Uiso d . 1 . . H
H11B -.116(2) .567(5) .910(2) .047 Uiso d . 1 . . H
C12 -.0086(2) .6386(6) .8778(3) .0450(8) Uani d . 1 . . C
H12A .009(3) .710(6) .849(3) .054 Uiso d . 1 . . H
H12B .014(2) .675(5) .932(3) .054 Uiso d . 1 . . H
C13 .02846(19) .4789(6) .8653(2) .0386(7) Uani d . 1 . . C
C14 .0578(2) .3792(6) .9171(2) .0446(8) Uani d . 1 . . C
H14 .065(2) .378(5) .970(3) .053 Uiso d . 1 . . H
O2 .08138(15) .2392(5) .88526(17) .0537(7) Uani d . 1 . . O
C15 .0662(2) .2569(7) .8106(3) .0589(11) Uani d . 1 . . C
H15 .079(3) .177(6) .778(3) .071 Uiso d . 1 . . H
C16 .0343(2) .3982(7) .7958(2) .0541(10) Uani d . 1 . . C
H16 .013(3) .442(6) .752(3) .065 Uiso d . 1 . . H
C17 -.1642(3) .7952(8) 1.0130(3) .0592(11) Uani d . 1 . . C
H17A -.151(3) .852(6) 1.058(3) .071 Uiso d . 1 . . H
H17B -.143(3) .690(6) 1.019(3) .071 Uiso d . 1 . . H
H17C -.221(3) .799(6) 1.004(3) .071 Uiso d . 1 . . H
C18 -.18463(19) 1.2830(6) .7201(2) .0403(7) Uani d . 1 . . C
O3 -.25275(14) 1.2418(5) .75057(16) .0505(7) Uani d . 1 . . O
O4 -.17743(16) 1.4068(5) .68721(17) .0535(7) Uani d . 1 . . O
C19 -.24644(19) 1.0798(6) .7824(2) .0415(8) Uani d . 1 . . C
H19A -.281(2) 1.081(5) .827(2) .050 Uiso d . 1 . . H
H19B -.267(2) 1.004(5) .746(2) .050 Uiso d . 1 . . H
C20 -.2330(2) .7394(6) .8554(3) .0470(8) Uani d . 1 . . C
H20A -.245(3) .653(6) .891(3) .056 Uiso d . 1 . . H
H20B -.268(3) .835(5) .859(2) .056 Uiso d . 1 . . H
H20C -.242(3) .693(5) .806(3) .056 Uiso d . 1 . . H
C1' .08205(17) .9169(5) .66194(16) .0284(6) Uani d . 1 . . C
H1' .131(2) .907(4) .692(2) .034 Uiso d . 1 . . H
O1' .07877(13) 1.0727(4) .63111(12) .0317(5) Uani d . 1 . . O
C2' .08243(17) .7950(5) .59811(17) .0280(6) Uani d . 1 . . C
H2' .038(2) .808(4) .565(2) .034 Uiso d . 1 . . H
O2' .08767(15) .6400(5) .62838(15) .0404(5) Uani d D 1 . . O
H2'A .043(2) .608(5) .626(2) .049 Uiso d D 1 . . H
C3' .15345(17) .8274(5) .55074(17) .0284(6) Uani d . 1 . . C
H3' .205(2) .808(4) .578(2) .034 Uiso d . 1 . . H
O3' .15344(15) .7251(5) .48691(14) .0397(5) Uani d D 1 . . O
H3'A .194(2) .668(5) .496(2) .048 Uiso d D 1 . . H
C4' .15037(18) .9984(5) .52306(17) .0299(6) Uani d . 1 . . C
H4' .100(2) 1.007(5) .488(2) .036 Uiso d . 1 . . H
O4' .21887(17) 1.0369(5) .48350(16) .0479(7) Uani d D 1 . . O
H4'A .224(3) .973(5) .456(2) .057 Uiso d D 1 . . H
C5' .14655(18) 1.1116(5) .58916(17) .0288(6) Uani d . 1 . . C
H5' .191(2) 1.095(4) .619(2) .035 Uiso d . 1 . . H
C6' .1390(2) 1.2835(5) .5646(2) .0374(7) Uani d . 1 . . C
H6'A .081(2) 1.310(5) .555(2) .045 Uiso d . 1 . . H
H6'B .163(2) 1.298(5) .515(2) .045 Uiso d . 1 . . H
O6' .18419(15) 1.3826(5) .61404(15) .0439(6) Uani d D 1 . . O
H6' .161(2) 1.472(5) .620(2) .053 Uiso d D 1 . . H
O5 .44562(18) 1.0097(5) .5972(2) .0594(8) Uani d D 1 . . O
H5A .427(3) 1.068(6) .571(3) .071 Uiso d D 1 . . H
H5B .417(3) .965(6) .618(3) .071 Uiso d D 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
C1 .0323(15) .0314(15) .0410(17) -.0021(12) .0033(13) -.0042(13)
O1 .0291(9) .0391(11) .0278(10) .0048(9) .0040(8) .0014(9)
C2 .0335(14) .0387(16) .0254(13) .0030(12) .0034(11) -.0043(12)
C3 .0329(15) .0350(15) .0314(14) .0042(12) .0016(12) .0068(13)
C4 .0297(13) .0278(13) .0381(16) .0022(12) .0002(12) .0049(13)
C5 .0250(12) .0283(13) .0337(14) .0010(10) .0049(11) -.0005(12)
C6 .0381(16) .0298(14) .0402(17) .0004(13) .0082(13) -.0041(14)
C7 .0411(18) .0473(18) .0370(17) .0010(15) .0125(14) -.0056(15)
C8 .0329(15) .0439(18) .0343(15) .0029(13) .0086(12) .0047(14)
C9 .0263(13) .0324(14) .0404(16) -.0031(11) .0056(11) .0034(13)
C10 .0229(12) .0277(13) .0332(14) -.0019(10) .0019(10) -.0013(12)
C11 .0350(15) .0315(15) .051(2) .0017(13) .0064(14) .0071(15)
C12 .0333(16) .0337(16) .067(3) .0013(14) -.0034(16) .0014(17)
C13 .0317(15) .0404(17) .0440(18) .0003(13) .0053(13) .0015(14)
C14 .0452(18) .047(2) .0421(18) .0094(15) .0050(15) -.0020(16)
O2 .0432(13) .0437(14) .0743(19) .0119(12) .0034(13) -.0013(14)
C15 .045(2) .066(3) .066(3) .0082(19) .0021(18) -.027(2)
C16 .051(2) .073(3) .0381(18) .004(2) .0014(16) -.002(2)
C17 .064(3) .067(3) .048(2) .010(2) .020(2) .018(2)
C18 .0356(15) .0400(17) .0453(19) .0076(14) .0027(13) .0019(15)
O3 .0311(11) .0497(14) .0709(18) .0123(11) .0049(11) .0092(14)
O4 .0505(14) .0426(14) .0675(17) .0100(12) .0040(13) .0159(14)
C19 .0297(15) .0389(17) .056(2) .0052(13) .0025(14) .0040(16)
C20 .0281(14) .047(2) .066(2) -.0101(14) .0073(15) .0078(19)
C1' .0302(13) .0276(13) .0276(13) .0036(11) .0039(11) .0006(11)
O1' .0351(11) .0228(9) .0381(11) .0032(8) .0095(9) -.0012(9)
C2' .0301(13) .0241(13) .0302(14) .0031(11) .0059(11) -.0006(11)
O2' .0417(12) .0243(10) .0563(15) .0031(10) .0134(11) .0039(10)
C3' .0290(13) .0239(13) .0328(14) -.0004(10) .0055(11) -.0056(11)
O3' .0451(12) .0343(11) .0402(13) .0049(10) .0084(10) -.0120(10)
C4' .0352(15) .0223(12) .0330(15) -.0031(11) .0092(12) -.0002(11)
O4' .0547(15) .0369(13) .0545(16) -.0077(11) .0302(12) -.0103(11)
C5' .0315(14) .0224(13) .0327(14) .0022(10) .0036(11) -.0025(11)
C6' .0472(18) .0231(14) .0423(18) .0008(13) .0051(15) .0038(13)
O6' .0483(14) .0228(10) .0610(16) -.0004(10) .0063(11) -.0073(11)
O5 .0452(16) .0571(19) .076(2) -.0060(13) .0001(14) .0126(16)
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
C1 C2 . 1.529(4) ?
C1 C10 . 1.537(4) ?
C1 H1A . .92(4) ?
C1 H1B . .95(4) ?
O1 C1' . 1.397(3) ?
O1 C2 . 1.444(4) ?
C2 C3 . 1.511(4) ?
C2 H2 . .93(4) ?
C3 C4 . 1.323(4) ?
C3 H3 . .90(4) ?
C4 C18 . 1.487(4) ?
C4 C5 . 1.506(4) ?
C5 C10 . 1.540(4) ?
C5 C6 . 1.540(4) ?
C5 C19 . 1.553(4) ?
C6 C7 . 1.523(5) ?
C6 H6A . .93(4) ?
C6 H6B . .94(4) ?
C7 C8 . 1.532(5) ?
C7 H7A . .91(4) ?
C7 H7B . .96(4) ?
C8 C17 . 1.534(5) ?
C8 C9 . 1.560(5) ?
C8 H8 . .99(4) ?
C9 C20 . 1.537(4) ?
C9 C10 . 1.553(4) ?
C9 C11 . 1.554(4) ?
C10 H10 . .98(4) ?
C11 C12 . 1.535(5) ?
C11 H11A . 1.03(4) ?
C11 H11B . .93(4) ?
C12 C13 . 1.508(5) ?
C12 H12A . .86(5) ?
C12 H12B . 1.06(5) ?
C13 C14 . 1.327(5) ?
C13 C16 . 1.418(5) ?
C14 O2 . 1.378(5) ?
C14 H14 . .95(4) ?
O2 C15 . 1.349(5) ?
C15 C16 . 1.332(7) ?
C15 H15 . .92(5) ?
C16 H16 . .92(5) ?
C17 H17A . .94(5) ?
C17 H17B . .96(5) ?
C17 H17C . .97(5) ?
C18 O4 . 1.206(4) ?
C18 O3 . 1.346(4) ?
O3 C19 . 1.482(5) ?
C19 H19A . 1.01(4) ?
C19 H19B . .96(4) ?
C20 H20A . .99(5) ?
C20 H20B . 1.00(5) ?
C20 H20C . .97(5) ?
C1' O1' . 1.425(3) ?
C1' C2' . 1.531(4) ?
C1' H1' . .98(4) ?
O1' C5' . 1.438(3) ?
C2' O2' . 1.416(4) ?
C2' C3' . 1.527(4) ?
C2' H2' . .95(4) ?
O2' H2'A . .80(4) ?
C3' O3' . 1.425(4) ?
C3' C4' . 1.526(4) ?
C3' H3' . .99(4) ?
O3' H3'A . .85(3) ?
C4' O4' . 1.424(4) ?
C4' C5' . 1.517(4) ?
C4' H4' . 1.05(4) ?
O4' H4'A . .74(4) ?
C5' C6' . 1.519(4) ?
C5' H5' . .91(4) ?
C6' O6' . 1.415(4) ?
C6' H6'A . 1.01(4) ?
C6' H6'B . .99(4) ?
O6' H6' . .86(4) ?
O5 H5A . .73(4) ?
O5 H5B . .72(4) ?