#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012102.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_2012102
loop_
_publ_author_name
'Subbiah Pandi, A.'
'Velmurugan, D.'
'Shanmuga Sundara Raj, S.'
'Fun, Hoong-Kun'
'Seshadri, P. R.'
'Thirumalai, D.'
_publ_section_title
;
10-(4-Fluorophenyl)-3,3,6,6,9-pentamethyl-3,4,6,7,9,10-hexahydroacridine-
1,8(2H,5H)-dione and
10-(4-fluorophenyl)-9-propyl-3,3,6,6-tetramethyl-3,4,6,7,9,10-
hexahydroacridine-1,8(2H,5H)-dione
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              821
_journal_page_last               824
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C26 H32 F N O2'
_chemical_formula_sum            'C26 H32 F N O2'
_chemical_formula_weight         409.53
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 123.118(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4540(10)
_cell_length_b                   12.2738(10)
_cell_length_c                   16.2792(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4594.4(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.184
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_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               2012102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
F1 .00474(8) .66354(13) .14003(19) .1566(9) Uani d . 1 . . F
O1 .23797(7) .02710(13) .51580(11) .0882(5) Uani d . 1 . . O
O2 .25392(7) .03973(14) .23311(11) .0843(5) Uani d . 1 . . O
C1 .20570(8) .10666(16) .48565(14) .0621(5) Uani d . 1 . . C
C2 .19344(9) .16913(17) .55147(14) .0658(5) Uani d . 1 . . C
H2A .2241 .2223 .5880 .079 Uiso calc R 1 . . H
H2B .1942 .1193 .5984 .079 Uiso calc R 1 . . H
C3 .13527(9) .22761(16) .49688(14) .0627(5) Uani d . 1 . . C
C4 .13309(9) .29930(15) .41763(14) .0613(5) Uani d . 1 . . C
H4A .0939 .3273 .3750 .074 Uiso calc R 1 . . H
H4B .1589 .3610 .4490 .074 Uiso calc R 1 . . H
C5 .15461(9) .32023(15) .13792(14) .0628(5) Uani d . 1 . . C
H5A .1801 .3828 .1673 .075 Uiso calc R 1 . . H
H5B .1150 .3470 .0981 .075 Uiso calc R 1 . . H
C6 .16966(9) .26095(16) .07125(14) .0637(5) Uani d . 1 . . C
C7 .22652(9) .20004(19) .13549(15) .0705(5) Uani d . 1 . . C
H7A .2350 .1587 .0940 .085 Uiso calc R 1 . . H
H7B .2576 .2524 .1720 .085 Uiso calc R 1 . . H
C8 .22509(8) .12410(16) .20596(14) .0624(5) Uani d . 1 . . C
C9 .19083(8) .08003(14) .31875(14) .0598(5) Uani d . 1 . . C
H9 .2299 .0485 .3587 .072 Uiso calc R 1 . . H
N10 .13451(7) .28682(11) .26690(11) .0546(4) Uani d . 1 . . N
C11 .16033(7) .24963(14) .21787(12) .0533(4) Uani d . 1 . . C
C12 .19015(8) .15430(14) .24492(12) .0549(4) Uani d . 1 . . C
C13 .18043(8) .14522(14) .38568(13) .0549(4) Uani d . 1 . . C
C14 .15026(7) .23991(14) .35640(13) .0531(4) Uani d . 1 . . C
C15 .08592(10) .14393(19) .45133(18) .0790(6) Uani d . 1 . . C
H15A .0894 .0980 .4070 .118 Uiso calc R 1 . . H
H15B .0492 .1811 .4162 .118 Uiso calc R 1 . . H
H15C .0882 .1002 .5022 .118 Uiso calc R 1 . . H
C16 .12988(12) .3003(2) .56749(18) .0864(7) Uani d . 1 . . C
H16A .0929 .3366 .5327 .130 Uiso calc R 1 . . H
H16B .1605 .3536 .5953 .130 Uiso calc R 1 . . H
H16C .1329 .2566 .6190 .130 Uiso calc R 1 . . H
C17 .12170(10) .18051(19) .00377(15) .0780(6) Uani d . 1 . . C
H17A .1319 .1444 -.0371 .117 Uiso calc R 1 . . H
H17B .0858 .2191 -.0366 .117 Uiso calc R 1 . . H
H17C .1173 .1275 .0426 .117 Uiso calc R 1 . . H
C18 .17534(14) .3461(2) .00786(19) .0927(8) Uani d . 1 . . C
H18A .2052 .3974 .0495 .139 Uiso calc R 1 . . H
H18B .1390 .3837 -.0321 .139 Uiso calc R 1 . . H
H18C .1853 .3104 -.0335 .139 Uiso calc R 1 . . H
C19 .10109(8) .38656(14) .23467(13) .0546(4) Uani d . 1 . . C
C20 .04193(9) .38052(17) .16834(19) .0833(7) Uani d . 1 . . C
H20 .0240 .3132 .1451 .100 Uiso calc R 1 . . H
C21 .00942(10) .4745(2) .1365(3) .1083(10) Uani d . 1 . . C
H21 -.0306 .4718 .0917 .130 Uiso calc R 1 . . H
C22 .03712(11) .57131(18) .1719(2) .0931(8) Uani d . 1 . . C
C23 .09522(10) .57980(15) .23732(17) .0732(6) Uani d . 1 . . C
H23 .1127 .6476 .2600 .088 Uiso calc R 1 . . H
C24 .12802(8) .48571(14) .26964(14) .0600(5) Uani d . 1 . . C
H24 .1680 .4893 .3147 .072 Uiso calc R 1 . . H
C25 .14722(11) -.01493(16) .27060(18) .0757(6) Uani d . 1 . . C
H25A .1576 -.0578 .2323 .091 Uiso calc R 1 . . H
H25B .1512 -.0616 .3221 .091 Uiso calc R 1 . . H
C26 .08473(11) .01783(19) .2055(2) .0889(7) Uani d . 1 . . C
H26A .0797 .0587 .1503 .107 Uiso calc R 1 . . H
H26B .0749 .0657 .2418 .107 Uiso calc R 1 . . H
C27 .04316(16) -.0778(3) .1670(3) .1358(13) Uani d . 1 . . C
H27A .0040 -.0516 .1252 .204 Uiso calc R 1 . . H
H27B .0468 -.1171 .2210 .204 Uiso calc R 1 . . H
H27C .0522 -.1251 .1302 .204 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
F1 .1171(13) .0653(10) .229(2) .0436(9) .0566(14) .0379(12)
O1 .1021(11) .0873(11) .0796(10) .0452(9) .0524(9) .0350(9)
O2 .0903(10) .0870(11) .0814(10) .0338(9) .0507(8) .0091(8)
C1 .0611(10) .0588(10) .0640(11) .0100(8) .0326(9) .0141(9)
C2 .0725(11) .0663(12) .0574(10) .0040(9) .0348(9) .0078(9)
C3 .0753(12) .0569(10) .0652(11) .0039(9) .0443(10) .0044(9)
C4 .0748(11) .0481(9) .0658(11) .0064(8) .0415(10) .0033(8)
C5 .0821(12) .0466(9) .0607(10) -.0030(9) .0397(9) .0020(8)
C6 .0796(12) .0560(10) .0552(10) -.0081(9) .0365(9) -.0017(8)
C7 .0732(12) .0778(14) .0679(12) -.0054(10) .0432(10) -.0060(10)
C8 .0605(10) .0637(11) .0578(10) .0033(9) .0289(8) -.0047(9)
C9 .0671(10) .0493(9) .0652(11) .0146(8) .0375(9) .0095(8)
N10 .0669(8) .0413(7) .0582(8) .0097(6) .0359(7) .0076(6)
C11 .0582(9) .0447(8) .0535(9) -.0025(7) .0282(8) -.0024(7)
C12 .0594(9) .0483(9) .0547(9) .0030(7) .0296(8) .0001(7)
C13 .0592(9) .0471(9) .0585(10) .0074(7) .0322(8) .0067(7)
C14 .0578(9) .0448(8) .0562(9) .0024(7) .0307(8) .0054(7)
C15 .0758(13) .0759(14) .0966(16) .0005(11) .0543(12) .0088(12)
C16 .1130(18) .0837(16) .0808(15) .0173(14) .0645(14) .0047(12)
C17 .0829(13) .0711(13) .0606(11) -.0057(11) .0269(10) -.0089(10)
C18 .133(2) .0789(16) .0850(15) -.0073(15) .0719(16) .0074(13)
C19 .0603(9) .0414(9) .0598(9) .0047(7) .0313(8) .0068(7)
C20 .0619(11) .0513(11) .1052(16) -.0032(9) .0253(11) .0030(11)
C21 .0601(12) .0714(15) .143(2) .0112(11) .0227(14) .0191(16)
C22 .0816(15) .0511(12) .125(2) .0230(11) .0423(15) .0244(13)
C23 .0885(14) .0399(9) .0858(14) .0019(9) .0441(12) .0048(9)
C24 .0631(10) .0472(9) .0636(10) .0010(8) .0307(8) .0022(8)
C25 .1057(16) .0433(10) .0900(15) .0019(10) .0611(14) .0009(10)
C26 .0950(17) .0615(13) .1085(19) -.0149(12) .0544(15) -.0122(13)
C27 .130(3) .096(2) .196(4) -.046(2) .099(3) -.048(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
F1 C22 . 1.355(2) yes
O1 C1 . 1.227(2) yes
O2 C8 . 1.230(2) yes
C1 C13 . 1.456(2) ?
C1 C2 . 1.498(3) ?
C2 C3 . 1.518(3) ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C3 C16 . 1.525(3) ?
C3 C15 . 1.530(3) ?
C3 C4 . 1.536(2) ?
C4 C14 . 1.503(2) ?
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C5 C11 . 1.499(2) ?
C5 C6 . 1.539(3) ?
C5 H5A . .9700 ?
C5 H5B . .9700 ?
C6 C7 . 1.519(3) ?
C6 C17 . 1.528(3) ?
C6 C18 . 1.536(3) ?
C7 C8 . 1.496(3) ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 C12 . 1.457(3) ?
C9 C13 . 1.499(2) ?
C9 C12 . 1.501(2) ?
C9 C25 . 1.543(3) ?
C9 H9 . .9800 ?
N10 C14 . 1.398(2) yes
N10 C11 . 1.402(2) yes
N10 C19 . 1.446(2) yes
C11 C12 . 1.356(2) ?
C13 C14 . 1.354(2) ?
C15 H15A . .9600 ?
C15 H15B . .9600 ?
C15 H15C . .9600 ?
C16 H16A . .9600 ?
C16 H16B . .9600 ?
C16 H16C . .9600 ?
C17 H17A . .9600 ?
C17 H17B . .9600 ?
C17 H17C . .9600 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 C24 . 1.375(2) ?
C19 C20 . 1.376(3) ?
C20 C21 . 1.375(3) ?
C20 H20 . .9300 ?
C21 C22 . 1.358(3) ?
C21 H21 . .9300 ?
C22 C23 . 1.354(3) ?
C23 C24 . 1.380(3) ?
C23 H23 . .9300 ?
C24 H24 . .9300 ?
C25 C26 . 1.497(3) ?
C25 H25A . .9700 ?
C25 H25B . .9700 ?
C26 C27 . 1.513(3) ?
C26 H26A . .9700 ?
C26 H26B . .9700 ?
C27 H27A . .9600 ?
C27 H27B . .9600 ?
C27 H27C . .9600 ?