#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011712.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_2011712
loop_
_publ_author_name
'Bhattacharyya, Kinkini'
'Kar, Tanusree'
'Bocelli, Gabriele'
'Righi, Lara'
'Joshi, Balwant Shankar'
_publ_section_title
;
Pseudokobusine
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              68
_journal_page_last               69
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C20 H27 N O3'
_chemical_formula_sum            'C20 H27 N O3'
_chemical_formula_weight         329.43
_chemical_melting_point          544.15
_chemical_name_common            pseudokobusine
_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
_cell_angle_beta                 90.338(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0746(8)
_cell_length_b                   11.4613(11)
_cell_length_c                   9.1121(9)
_cell_measurement_temperature    293(2)
_cell_volume                     843.27(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.297
_[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.

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 '271\%' was changed to '544.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011712
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
C1 .1656(4) .1295(3) .3742(3) .0534(9) Uani d . 1 . . C
H1A .1036 .1852 .4323 .064 Uiso calc R 1 . . H
H1B .0884 .0909 .3083 .064 Uiso calc R 1 . . H
C2 .2429(5) .0398(3) .4751(4) .0639(10) Uani d . 1 . . C
H2A .1585 .0079 .5389 .077 Uiso calc R 1 . . H
H2B .2877 -.0236 .4171 .077 Uiso calc R 1 . . H
C3 .3784(5) .0925(3) .5667(4) .0597(9) Uani d . 1 . . C
H3A .4325 .0306 .6215 .072 Uiso calc R 1 . . H
H3B .3288 .1452 .6372 .072 Uiso calc R 1 . . H
C4 .5109(4) .1598(3) .4808(3) .0456(7) Uani d . 1 . . C
C5 .4346(4) .2504(2) .3757(3) .0393(7) Uani d . 1 . . C
H5 .4032 .3237 .4235 .047 Uiso calc R 1 . . H
C6 .5675(3) .2651(2) .2554(3) .0371(7) Uani d . 1 . . C
C7 .5155(3) .3358(2) .1237(3) .0364(7) Uani d . 1 . . C
H7A .6006 .3302 .0494 .044 Uiso calc R 1 . . H
H7B .5064 .4171 .1522 .044 Uiso calc R 1 . . H
C8 .3522(3) .2963(2) .0585(3) .0332(6) Uani d . 1 . . C
C9 .2203(3) .2903(2) .1809(3) .0376(7) Uani d . 1 . . C
H9 .2168 .3650 .2331 .045 Uiso calc R 1 . . H
C10 .2944(3) .1949(2) .2838(3) .0380(7) Uani d . 1 . . C
C11 .0504(4) .2661(3) .1100(4) .0505(8) Uani d . 1 . . C
H11 -.0059 .2068 .1690 .061 Uiso calc R 1 . . H
C12 .0718(4) .2175(3) -.0445(4) .0509(8) Uani d . 1 . . C
H12 -.0342 .1896 -.0839 .061 Uiso calc R 1 . . H
C13 .1968(4) .1183(3) -.0356(3) .0492(8) Uani d . 1 . . C
H13A .2123 .0849 -.1324 .059 Uiso calc R 1 . . H
H13B .1551 .0576 .0285 .059 Uiso calc R 1 . . H
C14 .3648(4) .1638(2) .0244(3) .0385(7) Uani d . 1 . . C
H14 .4552 .1473 -.0438 .046 Uiso calc R 1 . . H
C15 .2939(3) .3693(2) -.0724(3) .0364(6) Uani d . 1 . . C
H15 .3828 .3754 -.1448 .044 Uiso calc R 1 . . H
C16 .1429(4) .3117(3) -.1415(3) .0461(7) Uani d . 1 . . C
C17 .0814(5) .3421(3) -.2683(4) .0689(10) Uani d . 1 . . C
H17A -.0127 .3050 -.3047 .083 Uiso calc R 1 . . H
H17B .1315 .4010 -.3225 .083 Uiso calc R 1 . . H
C18 .6292(5) .2123(3) .5956(3) .0666(10) Uani d . 1 . . C
H18A .7163 .2538 .5468 .100 Uiso calc R 1 . . H
H18B .6760 .1509 .6543 .100 Uiso calc R 1 . . H
H18C .5693 .2651 .6575 .100 Uiso calc R 1 . . H
C19 .6057(4) .0843(3) .3667(3) .0490(8) Uani d . 1 . . C
H19A .7231 .0835 .3897 .059 Uiso calc R 1 . . H
H19B .5653 .0046 .3686 .059 Uiso calc R 1 . . H
C20 .4017(4) .1159(2) .1768(3) .0403(7) Uani d . 1 . . C
H20 .3717 .0333 .1848 .048 Uiso calc R 1 . . H
O21 .7181(3) .30584(19) .3133(2) .0520(6) Uani d . 1 . . O
H21 .7772 .3287 .2464 .078 Uiso calc R 1 . . H
O22 -.0502(3) .3697(2) .1095(3) .0650(7) Uani d . 1 . . O
H22 .0034 .4245 .0766 .098 Uiso calc R 1 . . H
O23 .2510(3) .48421(16) -.0186(2) .0494(6) Uani d . 1 . . O
H23 .2844 .5338 -.0761 .074 Uiso calc R 1 . . H
N1 .5773(3) .13643(19) .2191(3) .0419(6) Uani d . 1 . . N
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 .0526(19) .0507(19) .0572(19) -.0001(16) .0152(17) .0183(16)
C2 .072(2) .0528(19) .067(2) -.0072(19) .014(2) .0259(19)
C3 .081(2) .0485(19) .0500(18) .0078(18) .0123(19) .0157(16)
C4 .0573(19) .0412(15) .0385(16) .0056(15) -.0002(15) .0000(14)
C5 .0502(17) .0302(14) .0375(15) .0056(13) .0091(14) -.0015(12)
C6 .0360(16) .0346(15) .0408(16) -.0009(13) .0026(13) -.0054(13)
C7 .0359(15) .0331(14) .0404(16) -.0024(12) .0092(13) -.0007(12)
C8 .0347(15) .0263(12) .0385(15) .0004(12) .0075(13) -.0031(12)
C9 .0353(15) .0290(14) .0485(17) .0012(12) .0122(14) .0059(13)
C10 .0416(16) .0294(13) .0430(15) .0018(12) .0096(14) .0038(13)
C11 .0349(16) .0394(17) .077(2) .0027(14) .0077(16) .0203(16)
C12 .0378(17) .0457(18) .069(2) -.0125(15) -.0094(16) .0100(17)
C13 .0558(19) .0352(15) .0567(19) -.0077(15) -.0061(17) .0034(14)
C14 .0419(16) .0319(13) .0419(15) -.0002(12) .0027(14) -.0028(13)
C15 .0367(15) .0321(14) .0405(15) -.0014(12) .0053(13) .0004(13)
C16 .0444(18) .0403(16) .0536(19) -.0003(13) -.0048(15) .0064(14)
C17 .065(2) .062(2) .079(2) -.0146(19) -.024(2) .018(2)
C18 .092(3) .059(2) .0488(19) .009(2) -.005(2) -.0011(18)
C19 .058(2) .0428(17) .0458(17) .0118(15) -.0002(16) .0013(14)
C20 .0442(17) .0256(13) .0513(17) .0015(13) .0016(15) -.0026(13)
O21 .0461(13) .0595(14) .0505(13) -.0068(11) -.0031(11) -.0026(12)
O22 .0430(13) .0596(14) .0926(18) .0134(12) .0126(13) .0258(14)
O23 .0603(14) .0328(10) .0551(13) .0023(10) .0119(11) .0071(10)
N1 .0446(15) .0368(13) .0441(14) .0094(12) -.0021(12) -.0035(11)
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
C6 O21 . 1.403(3) y
C11 O22 . 1.440(3) y
C15 O23 . 1.448(3) y
C6 N1 . 1.513(3) y
C14 C20 . 1.522(4) y
C16 C17 . 1.303(4) y
C19 N1 . 1.488(4) y
C20 N1 . 1.486(4) y
C1 C2 . 1.512(4) ?
C1 C10 . 1.527(4) ?
C1 H1A . .9700 ?
C1 H1B . .9700 ?
C2 C3 . 1.499(5) ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C3 C4 . 1.536(4) ?
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C4 C5 . 1.540(4) ?
C4 C18 . 1.535(5) ?
C4 C19 . 1.558(4) ?
C5 C6 . 1.547(4) ?
C5 C10 . 1.542(4) ?
C5 H5 . .9800 ?
C6 C7 . 1.506(4) ?
C7 C8 . 1.513(4) ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 C15 . 1.529(4) ?
C8 C14 . 1.553(3) ?
C8 C9 . 1.548(3) ?
C9 C11 . 1.538(4) ?
C9 C10 . 1.557(4) ?
C9 H9 . .9800 ?
C10 C20 . 1.590(4) ?
C11 C12 . 1.525(5) ?
C11 H11 . .9800 ?
C12 C16 . 1.511(4) ?
C12 C13 . 1.521(4) ?
C12 H12 . .9800 ?
C13 C14 . 1.550(4) ?
C13 H13A . .9700 ?
C13 H13B . .9700 ?
C14 H14 . .9800 ?
C15 C16 . 1.520(4) ?
C15 H15 . .9800 ?
C17 H17A . .9300 ?
C17 H17B . .9300 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9700 ?
C19 H19B . .9700 ?
C20 H20 . .9800 ?
O21 H21 . .8200 ?
O22 H22 . .8200 ?
O23 H23 . .8200 ?