#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011352.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_2011352
loop_
_publ_author_name
'Gainsford, Graeme J.'
'Tyler, Peter C.'
'Furneaux,Richard H.'
_publ_section_title
;
1,7,8-Tri-O-acetyl-6-O-benzoylcastanospermine
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e394
_journal_page_last               e395
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C21 H25 N O8'
_chemical_formula_weight         419.42
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.004(2)
_cell_length_b                   7.675(4)
_cell_length_c                   45.564(3)
_cell_measurement_temperature    143(2)
_cell_volume                     2099.6(13)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.327
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (43 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
O10 .1167(6) .5961(5) .20477(7) .0284(10) Uani d . 1 . . O
O11 .2389(6) .5870(5) .07320(7) .0288(10) Uani d . 1 . . O
O12 .4438(6) .3518(5) .11144(7) .0272(9) Uani d . 1 . . O
O13 .1699(6) .2579(5) .16161(7) .0262(9) Uani d . 1 . . O
O14 -.0652(8) .5406(7) .24655(9) .0591(15) Uani d . 1 . . O
O15 .2830(7) .1104(6) .09314(10) .0499(13) Uani d . 1 . . O
O16 .5724(6) .7226(5) .07155(8) .0329(10) Uani d . 1 . . O
O17 .5180(6) .2615(6) .17990(9) .0461(12) Uani d . 1 . . O
C1 -.0866(9) .5591(8) .18847(11) .0259(13) Uani d . 1 . . C
H1 -.1663 .4563 .1969 .031 Uiso calc R 1 . . H
C2 -.2380(9) .7171(7) .18719(11) .0316(15) Uani d . 1 . . C
H2A -.1961 .8031 .2024 .038 Uiso calc R 1 . . H
H2B -.3953 .6828 .1902 .038 Uiso calc R 1 . . H
C3 -.2042(9) .7951(8) .15577(11) .0328(15) Uani d . 1 . . C
H3A -.3352 .7717 .1432 .039 Uiso calc R 1 . . H
H3B -.1789 .9224 .1567 .039 Uiso calc R 1 . . H
N4 -.0084(8) .7053(6) .14485(9) .0263(12) Uani d . 1 . . N
C5 .0118(9) .7044(7) .11233(11) .0296(14) Uani d . 1 . . C
H5A .0156 .8251 .1047 .036 Uiso calc R 1 . . H
H5B -.1167 .6433 .1034 .036 Uiso calc R 1 . . H
C6 .2267(9) .6105(7) .10487(10) .0260(14) Uani d . 1 . . C
H6 .3579 .6785 .1121 .031 Uiso calc R 1 . . H
C7 .2291(9) .4278(7) .11763(11) .0272(14) Uani d . 1 . . C
H7 .1097 .3563 .1082 .033 Uiso calc R 1 . . H
C8 .1918(9) .4328(7) .15070(11) .0237(13) Uani d . 1 . . C
H8 .3185 .4934 .1606 .028 Uiso calc R 1 . . H
C9 -.0230(9) .5269(7) .15667(11) .0236(13) Uani d . 1 . . C
H9 -.1475 .4639 .1466 .028 Uiso calc R 1 . . H
C10 .1029(10) .5830(9) .23422(11) .0341(16) Uani d . 1 . . C
C11 .3172(10) .6302(9) .24865(11) .0403(17) Uani d . 1 . . C
H11A .2981 .6283 .2700 .061 Uiso calc R 1 . . H
H11B .3623 .7472 .2424 .061 Uiso calc R 1 . . H
H11C .4323 .5460 .2430 .061 Uiso calc R 1 . . H
C12 .4303(9) .6345(7) .05987(11) .0266(13) Uani d . 1 . . C
C13 .4479(9) .5664(7) .02936(11) .0248(13) Uani d . 1 . . C
C14 .6427(9) .6026(7) .01377(12) .0312(15) Uani d . 1 . . C
H14 .7567 .6707 .0226 .037 Uiso calc R 1 . . H
C15 .6704(10) .5396(7) -.01440(12) .0338(15) Uani d . 1 . . C
H15 .8040 .5631 -.0249 .041 Uiso calc R 1 . . H
C16 .5028(10) .4421(7) -.02740(11) .0319(15) Uani d . 1 . . C
H16 .5208 .4003 -.0469 .038 Uiso calc R 1 . . H
C17 .3088(10) .4055(8) -.01202(11) .0320(14) Uani d . 1 . . C
H17 .1941 .3387 -.0209 .038 Uiso calc R 1 . . H
C18 .2830(9) .4666(7) .01640(11) .0300(14) Uani d . 1 . . C
H18 .1514 .4398 .0271 .036 Uiso calc R 1 . . H
C19 .4479(10) .1905(8) .09896(12) .0319(15) Uani d . 1 . . C
C20 .6814(9) .1353(8) .09378(12) .0356(16) Uani d . 1 . . C
H20A .6832 .0156 .0863 .053 Uiso calc R 1 . . H
H20B .7648 .1408 .1122 .053 Uiso calc R 1 . . H
H20C .7506 .2131 .0794 .053 Uiso calc R 1 . . H
C21 .3438(11) .1881(8) .17651(11) .0306(15) Uani d . 1 . . C
C22 .2891(10) .0101(7) .18698(12) .0337(15) Uani d . 1 . . C
H22A .4204 -.0413 .1964 .051 Uiso calc R 1 . . H
H22B .2443 -.0623 .1703 .051 Uiso calc R 1 . . H
H22C .1667 .0163 .2012 .051 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
O10 .028(2) .042(3) .0160(18) -.004(2) .0004(17) .0020(19)
O11 .028(2) .041(2) .0177(19) -.004(2) .0009(17) -.0006(19)
O12 .025(2) .027(2) .030(2) .0035(19) -.0022(18) -.0063(19)
O13 .022(2) .028(2) .029(2) -.002(2) -.0058(18) .0000(18)
O14 .052(3) .098(4) .027(2) -.024(3) .008(2) .002(3)
O15 .033(3) .044(3) .072(3) -.003(3) -.001(2) -.022(3)
O16 .030(2) .039(3) .029(2) -.009(2) -.0017(19) -.004(2)
O17 .030(2) .051(3) .057(3) -.004(3) -.016(2) .019(3)
C1 .022(3) .033(3) .022(3) -.003(3) .001(3) -.001(3)
C2 .025(3) .042(4) .028(3) .001(3) .005(3) -.005(3)
C3 .029(3) .042(4) .027(3) .012(3) -.002(3) -.004(3)
N4 .029(3) .029(3) .021(2) .003(3) .000(2) -.001(2)
C5 .033(4) .035(3) .021(3) .001(3) -.003(3) -.001(3)
C6 .029(3) .030(4) .019(3) -.010(3) -.004(3) -.003(3)
C7 .022(3) .029(3) .031(3) -.003(3) .000(2) -.005(3)
C8 .026(3) .020(3) .026(3) .001(3) -.003(3) -.001(3)
C9 .018(3) .028(3) .025(3) -.001(3) .000(2) -.005(3)
C10 .034(4) .043(4) .025(3) -.001(4) .003(3) .000(3)
C11 .039(4) .056(5) .025(3) -.004(4) -.005(3) -.001(3)
C12 .025(3) .029(3) .025(3) .005(3) .002(3) .003(3)
C13 .027(3) .023(3) .025(3) .003(3) -.005(3) .002(3)
C14 .029(3) .028(4) .037(3) -.002(3) -.002(3) .000(3)
C15 .032(3) .035(4) .035(3) .004(3) .004(3) .006(3)
C16 .038(3) .037(4) .021(3) .004(4) .003(3) -.003(3)
C17 .034(3) .042(4) .020(3) -.002(4) -.006(3) -.002(3)
C18 .021(3) .039(4) .030(3) -.005(3) -.002(3) .000(3)
C19 .026(4) .040(4) .030(3) -.008(3) -.005(3) -.001(3)
C20 .028(3) .038(4) .040(4) .000(3) .007(3) -.006(3)
C21 .032(4) .037(4) .022(3) .000(3) -.002(3) .001(3)
C22 .042(4) .029(3) .030(3) .005(3) -.003(3) .001(3)
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
O10 C10 . 1.348(6) y
O10 C1 . 1.457(6) y
O11 C12 . 1.350(6) n
O11 C6 . 1.456(6) n
O12 C19 . 1.363(7) n
O12 C7 . 1.442(6) n
O13 C21 . 1.356(6) n
O13 C8 . 1.437(6) n
O14 C10 . 1.200(6) y
O15 C19 . 1.195(6) n
O16 C12 . 1.212(6) n
O17 C21 . 1.198(7) n
C1 C2 . 1.517(7) y
C1 C9 . 1.519(7) y
C1 H1 . 1.0000 n
C2 C3 . 1.565(7) y
C2 H2A . .9900 n
C2 H2B . .9900 n
C3 N4 . 1.451(7) y
C3 H3A . .9900 n
C3 H3B . .9900 n
N4 C9 . 1.475(7) y
N4 C5 . 1.486(6) y
C5 C6 . 1.516(7) y
C5 H5A . .9900 n
C5 H5B . .9900 n
C6 C7 . 1.518(7) y
C6 H6 . 1.0000 n
C7 C8 . 1.524(7) y
C7 H7 . 1.0000 n
C8 C9 . 1.503(7) y
C8 H8 . 1.0000 n
C9 H9 . 1.0000 n
C10 C11 . 1.490(8) y
C11 H11A . .9800 n
C11 H11B . .9800 n
C11 H11C . .9800 n
C12 C13 . 1.489(7) n
C13 C18 . 1.384(7) n
C13 C14 . 1.396(7) n
C14 C15 . 1.382(7) n
C14 H14 . .9500 n
C15 C16 . 1.387(7) n
C15 H15 . .9500 n
C16 C17 . 1.388(8) n
C16 H16 . .9500 n
C17 C18 . 1.386(7) n
C17 H17 . .9500 n
C18 H18 . .9500 n
C19 C20 . 1.483(8) n
C20 H20A . .9800 n
C20 H20B . .9800 n
C20 H20C . .9800 n
C21 C22 . 1.484(8) n
C22 H22A . .9800 n
C22 H22B . .9800 n
C22 H22C . .9800 n