#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007215.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_2007215
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         '2C20 H32 O7, 5.15H2 O'
_chemical_formula_sum            'C40 H74.3 O19.15'
_chemical_formula_weight         861.50
_chemical_melting_point          414.1(10)
_chemical_name_common            cinnzeylanol
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.321(3)
_cell_length_b                   13.917(5)
_cell_length_c                   29.196(4)
_cell_measurement_temperature    293
_cell_volume                     4194(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.364
_refine_ls_R_factor_obs          .0617
_refine_ls_wR_factor_obs         .1400
_[local]_cod_chemical_formula_sum_orig 'C40 H74.30 O19.15'
_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 '140-142\%C' was changed to
'414.1(10)' - 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               2007215
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
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 .023(3) .016(2) .017(2) -.002(2) -.001(2) .002(2)
C2 .027(3) .022(2) .016(2) -.002(2) -.005(2) .002(2)
C3 .035(3) .037(3) .024(2) .012(3) -.009(2) .002(2)
C4 .047(4) .044(3) .017(2) .026(3) -.001(2) -.005(2)
C5 .029(3) .060(3) .022(2) .009(3) .001(2) .017(2)
C6 .031(3) .057(3) .019(2) .020(3) .008(2) .003(2)
C7 .023(3) .081(4) .036(3) .004(3) .006(2) .026(3)
C8 .022(3) .068(4) .029(2) .014(3) .004(2) .000(3)
C9 .031(3) .032(2) .019(2) .010(2) -.005(2) -.005(2)
C10 .037(3) .023(2) .019(2) .009(2) -.004(2) -.005(2)
C11 .032(3) .020(2) .016(2) .008(2) -.002(2) -.005(2)
C12 .037(3) .016(2) .023(2) .007(2) -.011(2) -.005(2)
C13 .025(3) .028(2) .033(2) .005(2) -.007(2) .000(2)
C14 .021(3) .036(2) .034(2) .000(2) -.009(2) .012(2)
C15 .017(3) .017(2) .023(2) .001(2) .000(2) .000(2)
O16 .020(2) .0167(13) .0161(13) -.0001(13) -.0023(13) -.0015(11)
C17 .020(3) .040(3) .031(2) -.006(2) .000(2) .014(2)
C18 .042(4) .066(4) .035(3) .026(3) -.003(3) -.007(3)
C19 .057(4) .053(3) .040(3) .025(3) -.012(3) .008(3)
C20 .042(4) .142(7) .042(3) .022(4) .012(3) .051(4)
C21 .042(4) .040(3) .044(3) .013(3) -.014(3) .003(2)
O22 .048(3) .049(2) .042(2) -.022(2) -.023(2) .004(2)
O24 .048(3) .092(3) .025(2) .039(3) -.005(2) -.016(2)
O25 .071(3) .086(3) .028(2) .041(3) -.018(2) -.027(2)
O26 .041(2) .0135(13) .031(2) -.007(2) -.012(2) -.0005(13)
O27 .059(3) .019(3) .040(3) -.003(3) -.034(3) -.0009(2)
O28 .027(2) .0158(14) .034(2) .0017(15) -.003(2) -.0108(13)
C1' .023(3) .017(2) .027(2) -.002(2) .000(2) -.002(2)
C2' .022(3) .024(2) .030(2) .000(2) .006(2) .001(2)
C3' .038(3) .027(2) .024(2) .003(2) .003(2) .007(2)
C4' .028(3) .022(2) .020(2) .004(2) .003(2) .005(2)
C5' .027(3) .032(2) .020(2) .002(2) -.010(2) .001(2)
C6' .025(3) .032(2) .020(2) .004(2) -.001(2) .010(2)
C7' .023(3) .053(3) .032(2) -.006(3) -.004(2) .004(2)
C8' .027(3) .063(3) .039(3) .005(3) .010(2) .007(3)
C9' .032(3) .041(3) .024(2) .014(3) .006(2) .004(2)
C10' .028(3) .022(2) .019(2) .003(2) .000(2) .003(2)
C11' .023(3) .021(2) .023(2) -.002(2) -.001(2) .007(2)
C12' .020(3) .012(2) .027(2) -.004(2) -.002(2) .001(2)
C13' .035(3) .031(2) .041(3) .010(2) .003(3) -.003(2)
C14' .025(3) .026(2) .020(2) -.007(2) .001(2) -.004(2)
C15' .026(3) .017(2) .020(2) -.003(2) .001(2) .000(2)
O16' .023(2) .0176(13) .0192(13) .0023(14) -.0025(13) .0015(12)
C17' .028(3) .024(2) .034(2) -.008(2) -.007(2) -.006(2)
C18' .035(4) .054(3) .052(3) .022(3) -.001(3) .000(3)
C19' .052(4) .041(3) .055(3) .014(3) .010(3) .001(3)
C20' .050(4) .050(3) .022(2) .001(3) -.011(3) -.003(2)
C21' .040(4) .056(3) .044(3) .010(3) .010(3) .004(3)
O22' .038(2) .039(2) .061(2) -.019(2) .011(2) .000(2)
O24' .035(2) .046(2) .027(2) .018(2) -.002(2) .0082(15)
O25' .044(2) .036(2) .030(2) .018(2) .010(2) .0168(15)
O26' .040(2) .0222(15) .025(2) -.004(2) .000(2) -.0006(13)
O27' .044(2) .020(2) .042(2) -.009(2) .021(2) .0001(14)
O28' .036(2) .0181(13) .0225(14) .002(2) -.007(2) .0012(12)
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 .8351(4) .9614(3) .14967(13) .0186(10) Uani d . 1 . C
C2 .7474(5) .9943(3) .10822(13) .0219(10) Uani d . 1 . C
C3 .8383(5) .9870(3) .06646(14) .0318(12) Uani d . 1 . C
H3A .7962 .9521 .0419 .038 Uiso calc . 1 . H
H3B .8601 1.0507 .0554 .038 Uiso calc . 1 . H
C4 .9601(5) .9344(4) .08173(14) .0358(13) Uani d . 1 . C
C5 1.0751(5) 1.0008(4) .09502(14) .0372(13) Uani d . 1 . C
C6 1.1570(5) .9320(4) .12514(14) .0356(13) Uani d . 1 . C
C7 1.2763(5) .9688(4) .1501(2) .0467(15) Uani d . 1 . C
H7A 1.2532 1.0231 .1693 .056 Uiso calc . 1 . H
H7B 1.3407 .9900 .1281 .056 Uiso calc . 1 . H
C8 1.3320(5) .8878(4) .1797(2) .0399(13) Uani d . 1 . C
H8A 1.4030 .9131 .1978 .048 Uiso calc . 1 . H
H8B 1.3669 .8384 .1597 .048 Uiso calc . 1 . H
C9 1.2321(5) .8421(3) .21189(13) .0274(11) Uani d . 1 . C
H9 1.2092 .8910 .2346 .033 Uiso calc . 1 . H
C10 1.1055(5) .8125(3) .18775(14) .0265(11) Uani d . 1 . C
H10 1.1225 .7571 .1679 .032 Uiso calc . 1 . H
C11 1.0550(5) .8947(3) .15889(13) .0226(10) Uani d . 1 . C
C12 .9279(5) .8854(3) .12874(14) .0251(11) Uani d . 1 . C
C13 .6830(5) 1.0930(3) .1119(2) .0287(11) Uani d . 1 . C
H13 .7521 1.1412 .1133 .034 Uiso calc . 1 . H
C14 1.0173(5) 1.0772(3) .12591(15) .0303(11) Uani d . 1 . C
H14A 1.0865 1.1159 .1387 .036 Uiso calc . 1 . H
H14B .9622 1.1190 .1078 .036 Uiso calc . 1 . H
C15 .9385(4) 1.0343(3) .16462(13) .0189(10) Uani d . 1 . C
O16 1.0277(3) .9735(2) .18964(8) .0177(6) Uani d . 1 . O
C17 .7595(5) .9215(3) .19088(15) .0303(11) Uani d . 1 . C
H17A .6958 .8764 .1804 .045 Uiso calc . 1 . H
H17B .7173 .9734 .2066 .045 Uiso calc . 1 . H
H17C .8184 .8899 .2114 .045 Uiso calc . 1 . H
C18 .5981(6) 1.1058(4) .1546(2) .048(2) Uani d . 1 . C
H18A .5610 1.1691 .1545 .071 Uiso calc . 1 . H
H18B .6501 1.0976 .1816 .071 Uiso calc . 1 . H
H18C .5300 1.0588 .1544 .071 Uiso calc . 1 . H
C19 .6015(6) 1.1144(4) .0691(2) .050(2) Uani d . 1 . C
H19A .5620 1.1765 .0721 .075 Uiso calc . 1 . H
H19B .5354 1.0664 .0659 .075 Uiso calc . 1 . H
H19C .6563 1.1137 .0425 .075 Uiso calc . 1 . H
C20 1.1472(6) 1.0443(6) .0545(2) .075(2) Uani d . 1 . C
H20A 1.1822 .9938 .0358 .113 Uiso calc . 1 . H
H20B 1.2164 1.0842 .0655 .113 Uiso calc . 1 . H
H20C 1.0884 1.0824 .0366 .113 Uiso calc . 1 . H
C21 1.2914(6) .7586(4) .2379(2) .0420(14) Uani d . 1 . C
H21A 1.2274 .7309 .2578 .063 Uiso calc . 1 . H
H21B 1.3633 .7811 .2558 .063 Uiso calc . 1 . H
H21C 1.3209 .7109 .2166 .063 Uiso calc . 1 . H
O22 .6476(4) .9225(3) .10399(11) .0464(10) Uani d . 1 . O
H22 .607(4) .931(3) .0801(10) .070 Uiso calc R 1 . H
O24 1.2013(4) .8525(3) .09720(11) .0552(12) Uani d . 1 . O
H24 1.1385(4) .823(3) .087(2) .083 Uiso calc R 1 . H
O25 .9965(5) .8694(3) .04531(11) .0616(13) Uani d . 1 . O
H25 .966(6) .8160(15) .0505(14) .092 Uiso calc R 1 . H
O26 1.0126(3) .7860(2) .22193(10) .0286(8) Uani d . 1 . O
H26 .989(4) .7305(12) .2176(10) .043 Uiso calc R 1 . H
O27 .8815(4) .7912(2) .12572(11) .0476(11) Uani d . 1 . O
H27 .862(6) .7792(16) .0991(4) .071 Uiso calc R 1 . H
O28 .8907(3) 1.1023(2) .19457(10) .0259(7) Uani d . 1 . O
H28 .929(3) 1.1533(10) .1907(12) .039 Uiso calc R 1 . H
C1' 1.0697(5) .4482(3) .14850(14) .0224(10) Uani d . 1 . C
C2' 1.1568(5) .4223(3) .10663(14) .0252(10) Uani d . 1 . C
C3' 1.0713(5) .4404(3) .06480(14) .0297(12) Uani d . 1 . C
H3'1 1.1169 .4799 .0427 .036 Uiso calc . 1 . H
H3'2 1.0488 .3800 .0503 .036 Uiso calc . 1 . H
C4' .9498(5) .4914(3) .08117(14) .0234(11) Uani d . 1 . C
C5' .8323(5) .4230(3) .09105(13) .0264(11) Uani d . 1 . C
C6' .7487(5) .4861(3) .12348(13) .0254(10) Uani d . 1 . C
C7' .6285(5) .4475(4) .1458(2) .0362(13) Uani d . 1 . C
H7'1 .6487 .3891 .1624 .043 Uiso calc . 1 . H
H7'2 .5645 .4322 .1226 .043 Uiso calc . 1 . H
C8' .5743(5) .5229(4) .1786(2) .0433(14) Uani d . 1 . C
H8'1 .5418 .5767 .1608 .052 Uiso calc . 1 . H
H8'2 .5016 .4953 .1950 .052 Uiso calc . 1 . H
C9' .6722(5) .5603(3) .21314(14) .0322(12) Uani d . 1 . C
H9' .6908 .5076 .2345 .039 Uiso calc . 1 . H
C10' .8018(5) .5909(3) .19159(13) .0232(10) Uani d . 1 . C
H10' .7863 .6494 .1737 .028 Uiso calc . 1 . H
C11' .8509(4) .5145(3) .15922(13) .0222(10) Uani d . 1 . C
C12' .9783(4) .5268(3) .13097(14) .0198(10) Uani d . 1 . C
C13' 1.2197(5) .3217(3) .1053(2) .0359(12) Uani d . 1 . C
H13' 1.1490 .2750 .1027 .043 Uiso calc . 1 . H
C14' .8860(5) .3380(3) .11897(13) .0236(10) Uani d . 1 . C
H14C .8147 .2980 .1292 .028 Uiso calc . 1 . H
H14D .9416 .2992 .0996 .028 Uiso calc . 1 . H
C15' .9628(5) .3730(3) .16043(13) .0210(10) Uani d . 1 . C
O16' .8753(3) .4298(2) .18674(9) .0199(7) Uani d . 1 . O
C17' 1.1445(5) .4759(3) .19184(15) .0286(11) Uani d . 1 . C
H17D 1.1995 .4235 .2009 .043 Uiso calc . 1 . H
H17E 1.0843 .4898 .2160 .043 Uiso calc . 1 . H
H17F 1.1964 .5317 .1858 .043 Uiso calc . 1 . H
C18' 1.2988(6) .2930(4) .1466(2) .0473(15) Uani d . 1 . C
H18D 1.2470 .2995 .1738 .071 Uiso calc . 1 . H
H18E 1.3735 .3339 .1489 .071 Uiso calc . 1 . H
H18F 1.3263 .2275 .1434 .071 Uiso calc . 1 . H
C19' 1.3034(6) .3110(4) .0620(2) .049(2) Uani d . 1 . C
H19D 1.2536 .3293 .0356 .074 Uiso calc . 1 . H
H19E 1.3307 .2454 .0589 .074 Uiso calc . 1 . H
H19F 1.3781 .3518 .0644 .074 Uiso calc . 1 . H
C20' .7628(6) .3888(4) .04809(15) .0409(14) Uani d . 1 . C
H20D .7307 .4433 .0314 .061 Uiso calc . 1 . H
H20E .6917 .3481 .0566 .061 Uiso calc . 1 . H
H20F .8221 .3535 .0292 .061 Uiso calc . 1 . H
C21' .6150(6) .6428(4) .2413(2) .0468(14) Uani d . 1 . C
H21D .6783 .6652 .2629 .070 Uiso calc . 1 . H
H21E .5397 .6206 .2574 .070 Uiso calc . 1 . H
H21F .5910 .6945 .2212 .070 Uiso calc . 1 . H
O22' 1.2614(4) .4916(2) .10613(14) .0462(10) Uani d . 1 . O
H22' 1.2313(4) .5461(3) .107(2) .069 Uiso calc R 1 . H
O24' .7160(3) .5757(2) .10031(10) .0358(9) Uani d . 1 . O
H24' .653(3) .5670(10) .0836(14) .054 Uiso calc R 1 . H
O25' .9211(4) .5652(2) .04933(10) .0367(9) Uani d . 1 . O
H25' .855(3) .593(2) .0574(10) .055 Uiso calc R 1 . H
O26' .8940(3) .6134(2) .22657(9) .0291(8) Uani d . 1 . O
H26' .908(3) .5653(9) .2420(11) .044 Uiso calc R 1 . H
O27' 1.0339(4) .6201(2) .13290(10) .0352(9) Uani d . 1 . O
H27' 1.094(3) .6236(13) .1146(14) .053 Uiso calc R 1 . H
O28' .9996(3) .2934(2) .18633(9) .0254(7) Uani d . 1 . O
H28' .994(5) .3064(12) .21365(9) .038 Uiso calc R 1 . H
O40 .4856(14) .531(2) .0466(5) .078(6) Uiso d P .42(4) . O
O41 .4254(5) .8997(3) .0472(2) .048(2) Uiso d P .725(11) . O
O42 .7386(10) .7581(6) .0419(4) .077(4) Uiso d P .54(2) . O
O43 .8201(10) .8211(6) .8993(4) .044(4) Uiso d P .383(14) . O
O44 .7865(10) .7467(7) .0121(4) .087(5) Uiso d P .56(2) . O
O45 .8641(14) .7554(10) .9536(4) .106(6) Uiso d P .438(15) . O
O46 .5725(10) .8529(7) 1.0179(3) .055(4) Uiso d P .387(11) . O
O47 .5799(14) .7396(10) .1039(4) .087(6) Uiso d P .381(14) . O
O48 .7772(15) .8239(9) .9280(5) .036(6) Uiso d P .253(14) . O
O49 .655(2) .8184(16) .9664(7) .126(12) Uiso d P .292(15) . O
O50 .5255(12) .6348(9) .0455(4) .062(5) Uiso d P .365(14) . O
O51 .4783(9) .5699(12) .0510(3) .028(5) Uiso d P .41(4) . 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 . 1.537(6) no
C1 C15 . 1.536(6) no
C1 C12 . 1.552(6) no
C1 C2 . 1.579(6) no
C2 O22 . 1.440(5) no
C2 C13 . 1.530(6) no
C2 C3 . 1.541(6) no
C3 C4 . 1.522(7) no
C3 H3A . .970(5) no
C3 H3B . .970(5) no
C4 O25 . 1.446(5) no
C4 C5 . 1.553(8) no
C4 C12 . 1.568(6) no
C5 C14 . 1.517(7) no
C5 C20 . 1.523(7) no
C5 C6 . 1.550(6) no
C6 O24 . 1.449(6) no
C6 C7 . 1.520(8) no
C6 C11 . 1.533(7) no
C7 C8 . 1.532(7) no
C7 H7A . .970(6) no
C7 H7B . .970(5) no
C8 C9 . 1.534(7) no
C8 H8A . .970(5) no
C8 H8B . .970(5) no
C9 C21 . 1.517(6) no
C9 C10 . 1.541(7) no
C9 H9 . .980(4) no
C10 O26 . 1.432(6) no
C10 C11 . 1.513(6) no
C10 H10 . .980(4) no
C11 O16 . 1.446(5) no
C11 C12 . 1.584(6) no
C12 O27 . 1.399(5) no
C13 C19 . 1.535(7) no
C13 C18 . 1.534(7) no
C13 H13 . .980(5) no
C14 C15 . 1.514(6) no
C14 H14A . .970(5) no
C14 H14B . .970(4) no
C15 O28 . 1.380(5) no
C15 O16 . 1.448(5) no
C17 H17A . .960(5) no
C17 H17B . .960(5) no
C17 H17C . .960(5) no
C18 H18A . .960(5) no
C18 H18B . .960(5) no
C18 H18C . .960(6) no
C19 H19A . .960(5) no
C19 H19B . .960(6) no
C19 H19C . .960(6) no
C20 H20A . .960(8) no
C20 H20B . .960(8) no
C20 H20C . .960(6) no
C21 H21A . .960(6) no
C21 H21B . .960(5) no
C21 H21C . .960(5) no
O22 H22 . .82 no
O24 H24 . .82 no
O25 H25 . .82 no
O26 H26 . .82 no
O27 H27 . .82 no
O28 H28 . .82 no
C1' C12' . 1.533(6) no
C1' C17' . 1.531(6) no
C1' C15' . 1.560(6) no
C1' C2' . 1.559(6) no
C2' O22' . 1.448(5) no
C2' C3' . 1.527(6) no
C2' C13' . 1.544(6) no
C3' C4' . 1.518(6) no
C3' H3'1 . .970(4) no
C3' H3'2 . .970(4) no
C4' O25' . 1.417(5) no
C4' C12' . 1.563(6) no
C4' C5' . 1.568(6) no
C5' C20' . 1.521(6) no
C5' C14' . 1.540(6) no
C5' C6' . 1.553(6) no
C6' O24' . 1.459(5) no
C6' C7' . 1.500(7) no
C6' C11' . 1.535(6) no
C7' C8' . 1.527(7) no
C7' H7'1 . .970(5) no
C7' H7'2 . .970(5) no
C8' C9' . 1.520(7) no
C8' H8'1 . .970(5) no
C8' H8'2 . .970(5) no
C9' C21' . 1.531(7) no
C9' C10' . 1.538(7) no
C9' H9' . .980(4) no
C10' O26' . 1.431(5) no
C10' C11' . 1.509(6) no
C10' H10' . .980(4) no
C11' O16' . 1.449(5) no
C11' C12' . 1.562(6) no
C12' O27' . 1.421(5) no
C13' C18' . 1.510(7) no
C13' C19' . 1.538(7) no
C13' H13' . .980(5) no
C14' C15' . 1.527(6) no
C14' H14C . .970(4) no
C14' H14D . .970(4) no
C15' O28' . 1.393(5) no
C15' O16' . 1.425(5) no
C17' H17D . .960(5) no
C17' H17E . .960(5) no
C17' H17F . .960(4) no
C18' H18D . .960(6) no
C18' H18E . .960(6) no
C18' H18F . .960(5) no
C19' H19D . .960(6) no
C19' H19E . .960(5) no
C19' H19F . .960(6) no
C20' H20D . .960(5) no
C20' H20E . .960(6) no
C20' H20F . .960(5) no
C21' H21D . .960(6) no
C21' H21E . .960(6) no
C21' H21F . .960(5) no
O22' H22' . .82 no
O24' H24' . .82 no
O25' H25' . .82 no
O26' H26' . .82 no
O27' H27' . .82 no
O28' H28' . .82 no