#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007213.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_2007213
loop_
_publ_author_name
' Drouin, Marc'
' Dodier, Marco'
' Ruest, Luc'
_publ_section_title
;
3D/2D Hydrogen-Bond Network Preferences for Five New
Ryanoid Derivatives
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              687
_journal_page_last               693
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C20 H32 O6, 1.5H2 O'
_chemical_formula_sum            'C20 H35 O7.5'
_chemical_formula_weight         395.49
_chemical_melting_point          491.6(15)
_chemical_name_common            2,3-dideoxy-2,3-dihydroryanodol
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I 2 2 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.9140(5)
_cell_length_b                   18.1678(13)
_cell_length_c                   25.326(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4101.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.281
_refine_ls_R_factor_obs          .0390
_refine_ls_wR_factor_obs         .1039
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '217-220\%C' was changed to
'491.6(15)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
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 .0274(8) .0335(8) .0389(8) .0047(7) .0020(7) .0019(6)
C2 .0351(9) .0424(9) .0432(9) .0084(8) .0056(8) .0046(7)
C3 .0348(10) .0539(11) .0465(9) .0102(9) .0106(8) .0072(9)
C4 .0245(9) .0406(9) .0468(9) .0075(7) .0039(7) .0023(8)
C5 .0288(9) .0399(9) .0452(9) .0085(7) -.0022(7) -.0086(7)
C6 .0223(8) .0322(8) .0565(10) .0060(7) -.0025(7) -.0021(7)
C7 .0321(10) .0331(9) .0781(14) -.0004(8) -.0049(10) -.0043(9)
C8 .0308(10) .0367(10) .087(2) -.0040(8) .0007(10) .0137(9)
C9 .0299(9) .0455(10) .0612(11) -.0049(8) -.0007(8) .0160(9)
C10 .0192(7) .0387(8) .0459(9) .0004(7) -.0031(7) .0069(7)
C11 .0150(7) .0326(7) .0452(9) .0013(6) -.0020(6) .0009(7)
C12 .0192(7) .0327(8) .0397(8) .0008(6) -.0008(6) .0011(7)
C13 .0496(12) .0556(12) .0479(10) .0153(10) .0047(10) .0098(9)
C14 .0288(9) .0434(9) .0446(9) .0070(8) -.0058(7) -.0082(8)
C15 .0199(8) .0383(9) .0401(9) .0062(7) -.0033(6) -.0026(7)
O16 .0178(5) .0359(6) .0417(6) .0022(5) -.0030(5) -.0002(5)
C17 .0346(9) .0350(8) .0439(9) .0062(7) .0036(7) -.0025(7)
C18 .073(2) .0690(15) .0586(13) .0343(15) -.0039(12) .0067(12)
C19 .076(2) .109(2) .074(2) .037(2) .021(2) .047(2)
C20 .0469(12) .0619(13) .0600(12) .0186(11) -.0025(10) -.0185(11)
C21 .063(2) .075(2) .073(2) -.0094(14) .0021(13) .0340(13)
O24 .0246(7) .0383(7) .0716(10) .0091(5) -.0027(6) .0047(6)
O25 .0229(6) .0525(8) .0625(9) .0082(6) .0081(6) .0072(8)
O26 .0243(6) .0519(7) .0421(6) -.0007(6) -.0021(6) -.0003(6)
O27 .0246(6) .0446(7) .0440(7) -.0074(5) -.0006(5) -.0003(6)
O28 .0234(6) .0560(8) .0437(7) .0121(6) -.0067(5) -.0062(6)
O41 .0585(12) .164(3) .0698(13) -.017(2) -.0030(10) -.0289(15)
O40 .068(11) .079(13) .23(3) .000 .000 .000
O40A .104(4) .087(4) .103(3) .000 .022(3) .000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 .2654(2) .21733(9) .34858(7) .0333(4) Uani d . 1 . C
C2 .1955(2) .18036(10) .39807(7) .0402(4) Uani d . 1 . C
H2 .1375 .1383 .3849 .048 Uiso calc . 1 . H
C3 .0790(2) .23642(12) .41884(8) .0451(5) Uani d . 1 . C
H3A -.0180 .2130 .4231 .054 Uiso calc . 1 . H
H3B .1104 .2558 .4528 .054 Uiso calc . 1 . H
C4 .0693(2) .29816(10) .37816(7) .0373(4) Uani d . 1 . C
C5 .1750(2) .36483(10) .38970(7) .0379(4) Uani d . 1 . C
C6 .1836(2) .40128(9) .33432(8) .0370(4) Uani d . 1 . C
C7 .2913(2) .46407(10) .32271(10) .0477(5) Uani d . 1 . C
H7A .3922 .4502 .3330 .057 Uiso calc . 1 . H
H7B .2626 .5073 .3428 .057 Uiso calc . 1 . H
C8 .2866(2) .48132(10) .26368(10) .0516(5) Uani d . 1 . C
H8A .3627 .5180 .2560 .062 Uiso calc . 1 . H
H8B .1899 .5029 .2554 .062 Uiso calc . 1 . H
C9 .3117(2) .41475(11) .22717(9) .0455(5) Uani d . 1 . C
H9 .4151 .3977 .2321 .055 Uiso calc . 1 . H
C10 .2056(2) .35138(10) .24230(7) .0346(4) Uani d . 1 . C
H10 .1030 .3698 .2380 .042 Uiso calc . 1 . H
C11 .2255(2) .33383(9) .30029(7) .0309(3) Uani d . 1 . C
C12 .1399(2) .26825(9) .32655(7) .0306(3) Uani d . 1 . C
C13 .2990(3) .14950(13) .44167(8) .0510(5) Uani d . 1 . C
H13 .3550 .1908 .4569 .061 Uiso calc . 1 . H
C14 .3314(2) .33254(11) .40213(7) .0389(4) Uani d . 1 . C
H14A .4038 .3722 .4048 .047 Uiso calc . 1 . H
H14B .3282 .3074 .4359 .047 Uiso calc . 1 . H
C15 .3813(2) .27861(10) .35935(7) .0328(4) Uani d . 1 . C
O16 .38273(12) .31785(6) .30977(5) .0318(3) Uani d . 1 . O
C17 .3198(2) .16249(10) .30749(7) .0378(4) Uani d . 1 . C
H17A .2382(5) .1311(5) .2972(4) .057 Uiso calc R 1 . H
H17B .3991(12) .1332(6) .3221(2) .057 Uiso calc R 1 . H
H17C .3563(16) .18856(10) .2771(3) .057 Uiso calc R 1 . H
C18 .4118(3) .09263(15) .42240(10) .0667(7) Uani d . 1 . C
H18A .4811(15) .1155(3) .3985(7) .100 Uiso calc R 1 . H
H18B .3598(4) .0536(6) .4045(8) .100 Uiso calc R 1 . H
H18C .4655(18) .0729(9) .45201(13) .100 Uiso calc R 1 . H
C19 .2066(4) .1148(2) .48522(11) .0865(10) Uani d . 1 . C
H19A .139(2) .1509(5) .4997(8) .130 Uiso calc R 1 . H
H19B .2721(4) .0972(14) .5125(5) .130 Uiso calc R 1 . H
H19C .150(2) .0745(10) .4711(3) .130 Uiso calc R 1 . H
C20 .1217(3) .41462(14) .43399(9) .0563(6) Uani d . 1 . C
H20A .0223(9) .4319(9) .4263(4) .084 Uiso calc R 1 . H
H20B .1884(13) .4559(6) .4372(5) .084 Uiso calc R 1 . H
H20C .121(2) .3876(3) .4666(2) .084 Uiso calc R 1 . H
C21 .2921(3) .4359(2) .16953(11) .0701(7) Uani d . 1 . C
H21A .3638(19) .4732(10) .1604(3) .105 Uiso calc R 1 . H
H21B .1924(10) .4544(13) .1641(2) .105 Uiso calc R 1 . H
H21C .308(3) .3934(4) .14769(12) .105 Uiso calc R 1 . H
O24 .0351(2) .42584(8) .31917(7) .0448(3) Uani d . 1 . O
H24 .016(7) .462(2) .3221(17) .133(18) Uiso d . 1 . H
O25 -.0834(2) .31954(9) .37125(7) .0460(3) Uani d . 1 . O
H25 -.118(6) .334(3) .398(2) .046(14) Uiso d P .50 . H
H25' -.071(7) .361(3) .353(2) .061(15) Uiso d P .50 . H
O26 .2190(2) .28757(8) .20961(5) .0394(3) Uani d . 1 . O
H26 .300(4) .2773(16) .2018(12) .073(10) Uiso d . 1 . H
O27 .03138(14) .23334(7) .29437(5) .0377(3) Uani d . 1 . O
H27 .070(3) .2303(11) .2644(9) .039(6) Uiso d . 1 . H
O28 .52797(14) .25615(8) .37061(5) .0410(3) Uani d . 1 . O
H28 .571(3) .2394(13) .3379(9) .051(6) Uiso d . 1 . H
O41 .7044(3) .3210(2) .45197(9) .0973(8) Uani d . 1 . O
H41A .695(6) .373(2) .4332(17) .117 Uiso d . 1 . H
H41B .657(5) .292(2) .4311(17) .117 Uiso d . 1 . H
O40 .0000 .0000 .0000 .125(9) Uani d SP .284(11) . O
O40A .0000 .0736(3) .0000 .098(2) Uani d SP .716(11) . O
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 C17 . 1.520(2) no
C1 C15 . 1.543(2) no
C1 C2 . 1.553(2) no
C1 C12 . 1.555(2) no
C2 C3 . 1.547(3) no
C2 C13 . 1.544(3) no
C2 H2 . .980(2) no
C3 C4 . 1.525(3) no
C3 H3A . .970(2) no
C3 H3B . .970(2) no
C4 O25 . 1.426(2) no
C4 C12 . 1.550(2) no
C4 C5 . 1.562(3) no
C5 C20 . 1.517(3) no
C5 C14 . 1.545(2) no
C5 C6 . 1.553(3) no
C6 O24 . 1.449(2) no
C6 C7 . 1.519(3) no
C6 C11 . 1.544(2) no
C7 C8 . 1.528(3) no
C7 H7A . .970(2) no
C7 H7B . .970(2) no
C8 C9 . 1.539(3) no
C8 H8A . .970(2) no
C8 H8B . .970(2) no
C9 C21 . 1.520(3) no
C9 C10 . 1.539(3) no
C9 H9 . .980(2) no
C10 O26 . 1.430(2) no
C10 C11 . 1.513(2) no
C10 H10 . .980(2) no
C11 O16 . 1.451(2) no
C11 C12 . 1.563(2) no
C12 O27 . 1.415(2) no
C13 C19 . 1.514(3) no
C13 C18 . 1.522(3) no
C13 H13 . .980(3) no
C14 C15 . 1.527(2) no
C14 H14A . .970(2) no
C14 H14B . .970(2) no
C15 O28 . 1.399(2) no
C15 O16 . 1.444(2) no
C17 H17A . .96 no
C17 H17B . .96 no
C17 H17C . .96 no
C18 H18A . .96 no
C18 H18B . .96 no
C18 H18C . .96 no
C19 H19A . .96 no
C19 H19B . .96 no
C19 H19C . .96 no
C20 H20A . .96 no
C20 H20B . .96 no
C20 H20C . .96 no
C21 H21A . .96 no
C21 H21B . .96 no
C21 H21C . .96 no
O24 H24 . .68(4) no
O25 H25 . .79(5) no
O25 H25' . .89(6) no
O26 H26 . .77(3) no
O27 H27 . .83(2) no
O28 H28 . .96(2) no
O41 H41A . 1.05(4) no
O41 H41B . .86(4) no