#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006624.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_2006624
loop_
_publ_author_name
'Brosius*, Arthur D.'
'Ziller, Joseph W.'
'Zhang, Qiming'
_publ_section_title
;
Relative and Absolute Configuration of Aloperine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1510
_journal_page_last               1512
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H24 N2'
_chemical_formula_sum            'C15 H24 N2'
_chemical_formula_weight         232.27
_chemical_melting_point          '70.8--72.0 \%C'
_chemical_name_common            Aloperine
_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                 97.415(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.006(2)
_cell_length_b                   6.6905(13)
_cell_length_c                   10.963(2)
_cell_measurement_temperature    158
_cell_volume                     655.0(2)
_diffrn_ambient_temperature      158
_exptl_crystal_density_diffrn    1.178
_refine_ls_R_factor_obs          .0383
_refine_ls_wR_factor_obs         .0931
_[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 
;
_cod_database_code               2006624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
N1 .0223(10) .0275(11) .0193(9) -.0021(9) .0036(7) .0020(9)
C2 .0277(13) .051(2) .0215(11) -.0060(14) .0059(10) -.0001(13)
C3 .049(2) .068(3) .0209(13) -.010(2) .0094(13) .0058(15)
C4 .058(2) .070(3) .0180(12) -.009(2) .0025(13) -.007(2)
C5 .038(2) .042(2) .0218(12) -.0056(14) -.0006(11) -.0049(12)
C6 .0254(12) .0233(13) .0204(11) .0016(11) .0000(9) -.0039(10)
C7 .0219(11) .0186(12) .0245(11) -.0030(9) .0011(9) -.0012(9)
C8 .0176(11) .0235(13) .0264(12) -.0006(10) -.0015(9) .0024(10)
C9 .0190(11) .0176(12) .0263(12) .0011(9) .0004(9) .0023(9)
C10 .0255(12) .0210(12) .0240(11) -.0040(10) -.0018(10) .0068(10)
C11 .0183(11) .0185(11) .0226(11) .0012(9) .0040(9) -.0029(9)
N12 .0245(10) .0187(10) .0290(10) -.0006(9) -.0035(8) -.0009(9)
C13 .0254(13) .0249(14) .0301(13) .0044(11) -.0009(10) -.0072(11)
C14 .0205(11) .0284(13) .0220(11) .0043(11) .0008(9) -.0001(10)
C15 .0275(13) .0294(14) .0210(11) -.0017(11) .0037(10) .0064(10)
C16 .0171(10) .0189(11) .0206(11) -.0015(9) .0062(9) .0037(9)
C17 .0210(11) .0153(10) .0250(11) .0000(10) .0058(9) .0049(9)
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
N1 .2129(2) .0089(3) .2749(2) .0229(5) Uani d . 1 . N
C2 .1091(3) -.0265(5) .3652(2) .0331(7) Uani d . 1 . C
C3 .1846(4) -.0266(6) .4990(2) .0456(9) Uani d . 1 . C
C4 .2677(4) .1695(7) .5275(3) .0488(9) Uani d . 1 . C
C5 .3768(3) .2060(5) .4343(2) .0345(7) Uani d . 1 . C
C6 .2975(3) .1962(4) .3019(2) .0233(5) Uani d . 1 . C
C7 .4032(3) .2333(4) .2054(2) .0218(5) Uani d . 1 . C
C8 .5061(3) .0522(4) .1951(2) .0229(5) Uani d . 1 . C
C9 .4068(3) -.1263(4) .1575(2) .0212(5) Uani d . 1 . C
C10 .3070(3) -.1635(4) .2578(2) .0239(5) Uani d . 1 . C
C11 .3236(3) -.0892(4) .0277(2) .0197(5) Uani d . 1 . C
N12 .1953(2) -.2257(3) .0020(2) .0246(5) Uani d . 1 . N
C13 .1204(3) -.2038(4) -.1243(2) .0272(6) Uani d . 1 . C
C14 .0665(3) .0081(4) -.1531(2) .0238(5) Uani d . 1 . C
C15 .1933(3) .1589(4) -.1250(2) .0259(6) Uani d . 1 . C
C16 .2791(2) .1264(4) .0015(2) .0185(5) Uani d . 1 . C
C17 .3150(3) .2724(4) .0812(2) .0202(5) Uani d . 1 . C
H2A .036(3) .076(5) .353(3) .029(8) Uiso d . 1 . H
H2B .052(4) -.150(6) .345(3) .045(10) Uiso d . 1 . H
H3A .257(4) -.141(5) .510(3) .040(9) Uiso d . 1 . H
H3B .110(4) -.039(6) .550(3) .039(9) Uiso d . 1 . H
H4A .324(4) .171(7) .615(4) .073(12) Uiso d . 1 . H
H4B .194(4) .288(7) .524(3) .056(11) Uiso d . 1 . H
H5A .462(3) .102(5) .445(3) .029(8) Uiso d . 1 . H
H5B .413(5) .348(7) .447(4) .059(12) Uiso d . 1 . H
H6 .221(3) .287(5) .296(2) .022(7) Uiso d . 1 . H
H7 .463(3) .359(5) .230(3) .029(8) Uiso d . 1 . H
H8A .567(3) .028(5) .269(3) .023(7) Uiso d . 1 . H
H8B .575(3) .077(5) .134(3) .030(8) Uiso d . 1 . H
H9 .467(3) -.256(5) .156(3) .030(8) Uiso d . 1 . H
H10A .380(3) -.196(5) .333(3) .026(7) Uiso d . 1 . H
H10B .241(3) -.272(5) .238(2) .017(6) Uiso d . 1 . H
H11 .395(3) -.125(5) -.030(3) .026(7) Uiso d . 1 . H
H12 .130(3) -.181(5) .052(3) .034(8) Uiso d . 1 . H
H13A .191(3) -.232(5) -.182(3) .023(7) Uiso d . 1 . H
H13B .034(3) -.294(5) -.132(3) .030(7) Uiso d . 1 . H
H14A .023(3) .015(5) -.244(3) .032(7) Uiso d . 1 . H
H14B -.014(3) .035(5) -.102(3) .030(8) Uiso d . 1 . H
H15A .256(3) .149(5) -.183(3) .030(7) Uiso d . 1 . H
H15B .147(3) .295(6) -.133(3) .032(8) Uiso d . 1 . H
H17 .280(3) .401(5) .060(3) .025(7) Uiso d . 1 . H
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
N1 C10 . 1.458(3) ?
N1 C2 . 1.466(3) ?
N1 C6 . 1.477(3) ?
C2 C3 . 1.534(4) ?
C2 H2A . .95(3) ?
C2 H2B . .98(4) ?
C3 C4 . 1.522(5) ?
C3 H3A . 1.00(4) ?
C3 H3B . .93(3) ?
C4 C5 . 1.526(4) ?
C4 H4A . 1.02(4) ?
C4 H4B . 1.03(4) ?
C5 C6 . 1.534(3) ?
C5 H5A . 1.03(3) ?
C5 H5B . 1.01(4) ?
C6 C7 . 1.532(3) ?
C6 H6 . .91(3) ?
C7 C17 . 1.507(3) ?
C7 C8 . 1.539(3) ?
C7 H7 . 1.01(3) ?
C8 C9 . 1.517(3) ?
C8 H8A . .93(3) ?
C8 H8B . .98(3) ?
C9 C10 . 1.528(3) ?
C9 C11 . 1.540(3) ?
C9 H9 . 1.03(3) ?
C10 H10A . 1.01(3) ?
C10 H10B . .95(3) ?
C11 N12 . 1.471(3) ?
C11 C16 . 1.514(3) ?
C11 H11 . .98(3) ?
N12 C13 . 1.467(3) ?
N12 H12 . .90(3) ?
C13 C14 . 1.518(4) ?
C13 H13A . .97(3) ?
C13 H13B . .98(3) ?
C14 C15 . 1.525(4) ?
C14 H14A . 1.03(3) ?
C14 H14B . .99(3) ?
C15 C16 . 1.513(3) ?
C15 H15A . .90(3) ?
C15 H15B . 1.00(4) ?
C16 C17 . 1.322(3) ?
C17 H17 . .94(3) ?