#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011536.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_2011536
loop_
_publ_author_name
'Cox, Philip J.'
'Meng, Yanhui'
'Sarker, Satyajit D.'
'Deng, Qinying'
'Xu, Guo'
_publ_section_title
;
Redetermination of ternifoline-C at 150 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e516
_journal_page_last               e517
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C22 H32 O6'
_chemical_formula_weight         392.48
_chemical_name_common            'Ternifoline C'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.989(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9870(16)
_cell_length_b                   6.0330(8)
_cell_length_c                   15.429(3)
_cell_measurement_temperature    150(2)
_cell_volume                     992.4(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.313
_[local]_cod_cif_authors_sg_H-M  'P 21'
_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.

'_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 (8
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 (56 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
O1 .1111(2) 1.0909(4) .25661(15) .0333(6) Uani d . 1 . . O
O2 -.0723(2) .7328(5) .08201(18) .0338(7) Uani d . 1 . . O
H2 -.097(5) .831(10) .052(3) .074(19) Uiso d . 1 . . H
O3 .0583(3) 1.1301(5) .10578(17) .0356(6) Uani d . 1 . . O
H3 .112(3) 1.249(8) .113(2) .043(12) Uiso d . 1 . . H
O4 .1339(3) .5287(4) .06129(16) .0335(6) Uani d . 1 . . O
H4 .057(4) .572(8) .057(3) .057(14) Uiso d . 1 . . H
O5 .2501(2) .6552(5) .45729(15) .0362(7) Uani d . 1 . . O
O6 .3354(2) .3276(5) .50887(17) .0461(7) Uani d . 1 . . O
C1 .1542(3) .5484(7) .3864(2) .0316(9) Uani d . 1 . . C
H1 .1869 .4031 .3705 .034(2) Uiso calc R 1 . . H
C2 .0430(3) .5085(7) .4252(2) .0343(9) Uani d . 1 . . C
H2A .0210 .6479 .4516 .034(2) Uiso calc R 1 . . H
H2B .0653 .3968 .4734 .034(2) Uiso calc R 1 . . H
C3 -.0700(3) .4272(7) .3542(3) .0354(9) Uani d . 1 . . C
H3A -.1398 .3953 .3826 .034(2) Uiso calc R 1 . . H
H3B -.0479 .2875 .3281 .034(2) Uiso calc R 1 . . H
C4 -.1131(3) .5974(7) .2800(2) .0326(9) Uani d . 1 . . C
C5 .0008(3) .6505(6) .2400(2) .0283(8) Uani d . 1 . . C
H5 .0149 .5126 .2078 .034(2) Uiso calc R 1 . . H
C6 -.0260(3) .8312(6) .1686(2) .0291(8) Uani d . 1 . . C
H6 -.0929 .9300 .1809 .034(2) Uiso calc R 1 . . H
C7 .0907(3) .9705(6) .1736(2) .0298(9) Uani d . 1 . . C
C8 .2091(3) .8381(7) .1716(2) .0306(9) Uani d . 1 . . C
C9 .2298(3) .6652(6) .2495(2) .0284(8) Uani d . 1 . . C
H9 .2130 .5154 .2214 .034(2) Uiso calc R 1 . . H
C10 .1306(3) .7037(6) .3048(2) .0293(9) Uani d . 1 . . C
C11 .3674(3) .6655(7) .3041(2) .0346(9) Uani d . 1 . . C
H11A .3820 .7991 .3425 .034(2) Uiso calc R 1 . . H
H11B .3816 .5341 .3437 .034(2) Uiso calc R 1 . . H
C12 .4632(3) .6625(7) .2461(3) .0415(10) Uani d . 1 . . C
H12A .4737 .5085 .2269 .034(2) Uiso calc R 1 . . H
H12B .5454 .7145 .2820 .034(2) Uiso calc R 1 . . H
C13 .4206(3) .8128(8) .1623(2) .0405(10) Uani d . 1 . . C
H13 .4937 .8854 .1458 .034(2) Uiso calc R 1 . . H
C14 .3257(3) .9849(7) .1797(3) .0365(9) Uani d . 1 . . C
H14A .3534 1.0512 .2399 .034(2) Uiso calc R 1 . . H
H14B .3108 1.1041 .1342 .034(2) Uiso calc R 1 . . H
C15 .2059(4) .7275(7) .0806(3) .0364(10) Uani d . 1 . . C
H15 .1739 .8373 .0319 .034(2) Uiso calc R 1 . . H
C16 .3427(4) .6803(7) .0852(3) .0399(10) Uani d . 1 . . C
C17 .3851(4) .5429(8) .0328(3) .0569(13) Uani d . 1 . . C
H17A .3278 .4635 -.0127 .034(2) Uiso calc R 1 . . H
H17B .4728 .5234 .0404 .034(2) Uiso calc R 1 . . H
C18 -.2165(3) .4924(7) .2065(3) .0388(10) Uani d . 1 . . C
H18A -.2450 .5997 .1581 .063(4) Uiso calc R 1 . . H
H18B -.2871 .4498 .2313 .063(4) Uiso calc R 1 . . H
H18C -.1832 .3607 .1830 .063(4) Uiso calc R 1 . . H
C19 -.1700(3) .8005(7) .3168(2) .0391(10) Uani d . 1 . . C
H19A -.1970 .9097 .2690 .063(4) Uiso calc R 1 . . H
H19B -.1067 .8670 .3657 .063(4) Uiso calc R 1 . . H
H19C -.2423 .7535 .3390 .063(4) Uiso calc R 1 . . H
C20 .1412(3) .9457(6) .3338(2) .0326(9) Uani d . 1 . . C
H20A .0830 .9751 .3725 .034(2) Uiso calc R 1 . . H
H20B .2276 .9762 .3689 .034(2) Uiso calc R 1 . . H
C21 .3326(3) .5256(8) .5142(2) .0379(10) Uani d . 1 . . C
C22 .4189(4) .6643(8) .5830(3) .0502(12) Uani d . 1 . . C
H22A .5033 .6608 .5724 .063(4) Uiso calc R 1 . . H
H22B .4215 .6054 .6426 .063(4) Uiso calc R 1 . . H
H22C .3883 .8174 .5790 .063(4) 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
O1 .0458(15) .0243(15) .0276(14) .0004(12) .0045(11) -.0015(11)
O2 .0390(15) .0308(16) .0278(15) -.0034(13) .0007(12) -.0009(13)
O3 .0453(15) .0249(15) .0327(14) -.0025(13) .0017(11) .0061(13)
O4 .0350(15) .0281(15) .0361(15) -.0027(13) .0062(12) -.0013(12)
O5 .0396(14) .0337(16) .0306(14) .0012(13) -.0005(11) .0024(13)
O6 .0523(17) .0378(18) .0436(17) .0069(14) .0027(13) .0076(15)
C1 .0364(19) .027(2) .028(2) -.0019(18) .0023(16) .0049(17)
C2 .040(2) .033(2) .030(2) .0018(18) .0088(16) .0040(18)
C3 .038(2) .029(2) .041(2) -.0001(19) .0133(17) .0011(19)
C4 .0308(19) .032(2) .035(2) .0002(17) .0082(16) -.0002(18)
C5 .0316(19) .0244(19) .0261(18) .0009(17) .0018(15) -.0002(17)
C6 .0297(17) .026(2) .029(2) -.0022(17) .0019(14) .0007(17)
C7 .040(2) .021(2) .026(2) .0013(17) .0015(16) -.0003(16)
C8 .0330(19) .026(2) .030(2) -.0022(17) .0028(15) .0015(18)
C9 .0287(18) .0246(19) .031(2) .0006(17) .0052(15) .0028(17)
C10 .033(2) .030(2) .0231(18) .0020(17) .0029(15) .0035(16)
C11 .0298(18) .036(2) .035(2) .0025(18) .0017(16) -.0008(19)
C12 .0326(19) .044(3) .044(2) .001(2) .0033(17) .000(2)
C13 .037(2) .045(3) .041(2) -.009(2) .0120(17) -.001(2)
C14 .042(2) .034(2) .034(2) -.0068(19) .0102(17) .0000(19)
C15 .044(2) .030(2) .033(2) -.0042(18) .0046(17) -.0034(18)
C16 .039(2) .041(3) .042(2) -.005(2) .0135(18) -.001(2)
C17 .044(2) .069(3) .058(3) .006(3) .013(2) -.022(3)
C18 .0314(19) .038(3) .046(2) -.0070(19) .0071(17) -.001(2)
C19 .038(2) .039(2) .041(2) .0056(19) .0092(17) .002(2)
C20 .0372(19) .028(2) .030(2) .0039(18) .0033(16) .0059(18)
C21 .036(2) .044(3) .035(2) .000(2) .0090(17) .009(2)
C22 .046(2) .055(3) .041(2) -.007(2) -.0072(19) .004(2)
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
O1 C7 . 1.442(4) y
O1 C20 . 1.451(4) y
O2 C6 . 1.438(4) y
O2 H2 . .76(5) n
O3 C7 . 1.403(4) y
O3 H3 . .92(4) n
O4 C15 . 1.428(4) y
O4 H4 . .87(4) n
O5 C21 . 1.349(5) n
O5 C1 . 1.471(4) n
O6 C21 . 1.198(5) n
C1 C2 . 1.504(5) n
C1 C10 . 1.540(5) n
C1 H1 . 1.0000 n
C2 C3 . 1.524(5) n
C2 H2A . .9900 n
C2 H2B . .9900 n
C3 C4 . 1.526(5) n
C3 H3A . .9900 n
C3 H3B . .9900 n
C4 C18 . 1.535(5) n
C4 C19 . 1.544(5) n
C4 C5 . 1.557(5) n
C5 C6 . 1.527(5) n
C5 C10 . 1.564(5) n
C5 H5 . 1.0000 n
C6 C7 . 1.519(5) y
C6 H6 . 1.0000 n
C7 C8 . 1.533(5) n
C8 C14 . 1.538(5) n
C8 C15 . 1.547(5) n
C8 C9 . 1.566(5) y
C9 C11 . 1.543(4) n
C9 C10 . 1.556(5) n
C9 H9 . 1.0000 n
C10 C20 . 1.523(5) n
C11 C12 . 1.537(5) n
C11 H11A . .9900 n
C11 H11B . .9900 n
C12 C13 . 1.557(6) n
C12 H12A . .9900 n
C12 H12B . .9900 n
C13 C16 . 1.515(6) n
C13 C14 . 1.540(6) n
C13 H13 . 1.0000 n
C14 H14A . .9900 n
C14 H14B . .9900 n
C15 C16 . 1.515(6) n
C15 H15 . 1.0000 n
C16 C17 . 1.319(6) y
C17 H17A . .9500 n
C17 H17B . .9500 n
C18 H18A . .9800 n
C18 H18B . .9800 n
C18 H18C . .9800 n
C19 H19A . .9800 n
C19 H19B . .9800 n
C19 H19C . .9800 n
C20 H20A . .9900 n
C20 H20B . .9900 n
C21 C22 . 1.496(6) n
C22 H22A . .9800 n
C22 H22B . .9800 n
C22 H22C . .9800 n