#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009007.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_2009007
loop_
_publ_author_name
'R. Krishna'
'D. Velmurugan'
'R. Murugesan'
'M. Shanmuga Sundaram'
'R. Raghunathan'
_publ_section_title
;
1',2',3',4'-Tetrahydro-1,3-diphenyl-4-p-tolyl-spiro[2-pyrazoline-
5,2'-naphthalen]-1'-one
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1676
_journal_page_last               1677
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C31 H26 N2 O'
_chemical_formula_weight         442.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.580(10)
_cell_length_b                   16.10(2)
_cell_length_c                   13.954(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2334(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.259
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2009007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 .1861(2) .22154(15) .91562(17) .0520(6) Uani d . 1 . . O
N1 .1063(2) .12728(16) .75391(19) .0414(6) Uani d . 1 . . N
N2 .0963(3) .05821(16) .81111(19) .0430(6) Uani d . 1 . . N
C1 .2587(3) .22165(19) .8575(2) .0378(7) Uani d . 1 . . C
C2 .2391(3) .15965(19) .7722(2) .0377(7) Uani d . 1 . . C
C3 .2771(3) .1974(2) .6815(2) .0452(8) Uani d . 1 . . C
H3A .2742 .1546 .6323 .054 Uiso calc R 1 . . H
H3B .2150 .2398 .6553 .054 Uiso calc R 1 . . H
C4 .4113(3) .2357(2) .7024(2) .0494(8) Uani d . 1 . . C
H4A .4745 .1914 .7102 .059 Uiso calc R 1 . . H
H4B .4227 .2686 .6464 .059 Uiso calc R 1 . . H
C5 .5326(3) .3504(2) .8019(3) .0556(9) Uani d . 1 . . C
H5 .5758 .3604 .7509 .067 Uiso calc R 1 . . H
C6 .5641(4) .3960(2) .8872(3) .0619(10) Uani d . 1 . . C
H6 .6274 .4367 .8926 .074 Uiso calc R 1 . . H
C7 .5024(3) .3816(2) .9642(3) .0539(9) Uani d . 1 . . C
H7 .5266 .4105 1.0225 .065 Uiso calc R 1 . . H
C8 .4046(3) .3240(2) .9539(2) .0443(8) Uani d . 1 . . C
H8 .3610 .3151 1.0049 .053 Uiso calc R 1 . . H
C9 .4368(3) .2898(2) .7915(2) .0430(8) Uani d . 1 . . C
C10 .3702(3) .27882(18) .8679(2) .0378(7) Uani d . 1 . . C
C11 .3165(3) .07924(19) .8131(2) .0395(7) Uani d . 1 . . C
H11 .3826 .0943 .8696 .047 Uiso calc R 1 . . H
C12 .3781(3) .02981(19) .7416(2) .0401(7) Uani d . 1 . . C
C13 .3050(3) -.0140(2) .6659(3) .0481(8) Uani d . 1 . . C
H13 .2156 -.0119 .6565 .058 Uiso calc R 1 . . H
C14 .3632(3) -.0610(2) .6038(3) .0524(9) Uani d . 1 . . C
H14 .3117 -.0896 .5529 .063 Uiso calc R 1 . . H
C15 .4954(3) -.0670(2) .6149(3) .0487(8) Uani d . 1 . . C
C16 .5680(3) -.0227(2) .6900(3) .0509(9) Uani d . 1 . . C
H16 .6573 -.0250 .6989 .061 Uiso calc R 1 . . H
C17 .5115(3) .0253(2) .7526(3) .0478(8) Uani d . 1 . . C
H17 .5632 .0547 .8026 .057 Uiso calc R 1 . . H
C18 .5564(4) -.1224(3) .5495(3) .0711(12) Uani d . 1 . . C
H18A .5593 -.0939 .4895 .107 Uiso calc R 1 . . H
H18B .5065 -.1722 .5357 .107 Uiso calc R 1 . . H
H18C .6423 -.1364 .5815 .107 Uiso calc R 1 . . H
C19 .2100(3) .03157(19) .8478(2) .0406(7) Uani d . 1 . . C
C20 .2272(3) -.0394(2) .9150(2) .0457(8) Uani d . 1 . . C
C21 .1246(4) -.0661(2) .9571(3) .0613(10) Uani d . 1 . . C
H21 .0448 -.0403 .9399 .074 Uiso calc R 1 . . H
C22 .1402(5) -.1303(3) 1.0238(3) .0735(12) Uani d . 1 . . C
H22 .0717 -.1467 1.0525 .088 Uiso calc R 1 . . H
C23 .2564(5) -.1701(2) 1.0480(3) .0726(13) Uani d . 1 . . C
H23 .2667 -.2138 1.0925 .087 Uiso calc R 1 . . H
C24 .3574(4) -.1450(2) 1.0062(3) .0662(12) Uani d . 1 . . C
H24 .4360 -.1725 1.0221 .079 Uiso calc R 1 . . H
C25 .3444(4) -.0795(2) .9405(3) .0541(9) Uani d . 1 . . C
H25 .4142 -.0625 .9137 .065 Uiso calc R 1 . . H
C26 -.0075(3) .17309(19) .7248(2) .0394(7) Uani d . 1 . . C
C27 -.1247(3) .1308(2) .7086(2) .0470(8) Uani d . 1 . . C
H27 -.1264 .0741 .7209 .056 Uiso calc R 1 . . H
C28 -.2377(3) .1725(3) .6744(3) .0563(10) Uani d . 1 . . C
H28 -.3151 .1436 .6651 .068 Uiso calc R 1 . . H
C29 -.2390(3) .2559(3) .6538(3) .0567(10) Uani d . 1 . . C
H29 -.3156 .2830 .6286 .068 Uiso calc R 1 . . H
C30 -.1238(4) .2982(2) .6715(3) .0548(9) Uani d . 1 . . C
H30 -.1234 .3549 .6588 .066 Uiso calc R 1 . . H
C31 -.0085(3) .2584(2) .7078(2) .0486(8) Uani d . 1 . . C
H31 .0678 .2885 .7208 .058 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 .0518(13) .0585(15) .0504(13) -.0078(12) .0215(11) -.0050(12)
N1 .0372(14) .0352(14) .0506(15) .0001(11) .0049(12) .0060(12)
N2 .0482(16) .0376(15) .0439(15) .0011(12) .0108(12) .0065(12)
C1 .0388(16) .0349(17) .0403(16) .0047(13) .0088(13) .0057(14)
C2 .0366(15) .0359(17) .0413(17) .0011(13) .0088(13) -.0008(14)
C3 .054(2) .0411(18) .0409(17) .0056(15) .0116(15) .0011(15)
C4 .059(2) .0429(19) .0513(19) -.0004(16) .0244(16) .0039(16)
C5 .049(2) .049(2) .074(3) -.0066(16) .0261(18) -.0017(19)
C6 .052(2) .048(2) .087(3) -.0131(17) .017(2) -.006(2)
C7 .051(2) .045(2) .062(2) -.0002(16) .0030(18) -.0072(18)
C8 .0433(17) .0397(18) .0490(18) .0074(14) .0068(14) .0036(15)
C9 .0403(17) .0356(17) .0548(19) .0038(14) .0130(14) .0029(15)
C10 .0401(16) .0284(16) .0449(17) .0056(13) .0077(13) .0044(14)
C11 .0395(16) .0381(17) .0395(16) .0019(13) .0038(13) .0002(14)
C12 .0368(16) .0345(17) .0491(18) .0010(13) .0082(14) -.0009(14)
C13 .0366(17) .050(2) .059(2) -.0029(15) .0122(15) -.0056(17)
C14 .051(2) .047(2) .062(2) -.0089(16) .0182(17) -.0138(18)
C15 .054(2) .0346(17) .063(2) .0028(15) .0254(17) .0004(16)
C16 .0387(18) .046(2) .071(2) .0023(15) .0186(17) .0000(18)
C17 .0409(17) .0437(19) .058(2) -.0019(15) .0066(15) -.0031(16)
C18 .075(3) .058(2) .090(3) .004(2) .040(2) -.013(2)
C19 .0454(18) .0347(17) .0433(17) .0052(14) .0120(14) .0034(14)
C20 .059(2) .0379(18) .0393(17) .0058(15) .0073(15) -.0008(15)
C21 .077(3) .053(2) .060(2) .010(2) .026(2) .0077(19)
C22 .109(4) .057(3) .058(2) -.001(2) .027(2) .012(2)
C23 .119(4) .043(2) .051(2) -.004(2) .005(2) .0089(19)
C24 .086(3) .040(2) .061(2) .008(2) -.013(2) .0007(19)
C25 .057(2) .048(2) .054(2) .0066(17) .0009(17) .0039(17)
C26 .0385(16) .0406(17) .0386(16) .0053(13) .0063(13) -.0041(14)
C27 .0420(18) .049(2) .0516(19) -.0006(15) .0119(15) .0047(16)
C28 .0380(18) .075(3) .058(2) .0044(17) .0143(16) .010(2)
C29 .045(2) .070(3) .056(2) .0210(18) .0133(16) .0004(19)
C30 .063(2) .0425(19) .058(2) .0161(17) .0099(18) -.0029(17)
C31 .0519(19) .0385(18) .053(2) .0042(15) .0042(16) -.0036(16)
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 C1 . 1.219(4) ?
N1 N2 . 1.385(4) ?
N1 C26 . 1.404(4) ?
N1 C2 . 1.475(4) ?
N2 C19 . 1.288(4) ?
C1 C10 . 1.482(4) ?
C1 C2 . 1.536(4) ?
C2 C11 . 1.579(4) ?
C2 C3 . 1.526(4) ?
C3 C4 . 1.524(5) ?
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C4 C9 . 1.500(5) ?
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C5 C9 . 1.395(5) ?
C5 C6 . 1.384(5) ?
C5 H5 . .9300 ?
C6 C7 . 1.378(5) ?
C6 H6 . .9300 ?
C7 C8 . 1.377(5) ?
C7 H7 . .9300 ?
C8 C10 . 1.391(4) ?
C8 H8 . .9300 ?
C9 C10 . 1.396(4) ?
C11 C19 . 1.516(4) ?
C11 C12 . 1.518(4) ?
C11 H11 . .9800 ?
C12 C17 . 1.393(4) ?
C12 C13 . 1.379(4) ?
C13 C14 . 1.380(5) ?
C13 H13 . .9300 ?
C14 C15 . 1.382(5) ?
C14 H14 . .9300 ?
C15 C16 . 1.375(5) ?
C15 C18 . 1.506(5) ?
C16 C17 . 1.385(5) ?
C16 H16 . .9300 ?
C17 H17 . .9300 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 C20 . 1.467(4) ?
C20 C21 . 1.396(5) ?
C20 C25 . 1.384(5) ?
C21 C22 . 1.381(5) ?
C21 H21 . .9300 ?
C22 C23 . 1.370(6) ?
C22 H22 . .9300 ?
C23 C24 . 1.373(6) ?
C23 H23 . .9300 ?
C24 C25 . 1.388(5) ?
C24 H24 . .9300 ?
C25 H25 . .9300 ?
C26 C27 . 1.395(4) ?
C26 C31 . 1.394(5) ?
C27 C28 . 1.375(5) ?
C27 H27 . .9300 ?
C28 C29 . 1.372(6) ?
C28 H28 . .9300 ?
C29 C30 . 1.377(5) ?
C29 H29 . .9300 ?
C30 C31 . 1.385(5) ?
C30 H30 . .9300 ?
C31 H31 . .9300 ?