#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007203.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_2007203
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  629
_journal_page_last  630
_publ_section_title
;
1',3'-Diphenylspiro[anthracene-9(10H),5'(4'H)-pyrazol]-10-one
;
loop_
_publ_author_name
  'Banumathi, Sankaran'
  'Velmurugan, Devadasan'
  'Raghunathan, Raghavachary'
  'Shanmuga sundaram, Muthian'
_chemical_formula_sum  'C28 H20 N2 O'
_chemical_formula_weight  400.46
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a  11.188(4)
_cell_length_b  13.672(9)
_cell_length_c  27.352(2)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  4183.8(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.272
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .059
_refine_ls_wR_factor_obs  .1634
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
  H152  .129(2)  .6831(18)  .4276(8)  .065(7) Uiso d . 1 . H
  H18  -.072(2)  .7176(17)  .4083(8)  .064(6) Uiso d . 1 . H
  H11  .3161  .4458  .5571  .088 Uiso d . 1 . H
  H3  .3464  .7586  .3193  .075 Uiso d . 1 . H
  H26  .5980  .3363  .2896  .088 Uiso d . 1 . H
  H25  .6529  .4617  .3490  .070 Uiso d . 1 . H
  H19  -.2706  .7367  .3915  .102 Uiso d . 1 . H
  H22  -.0113  .5873  .2749  .071 Uiso d . 1 . H
  H10  .4224  .5876  .5514  .078 Uiso d . 1 . H
  H21  -.2230  .6086  .2576  .070 Uiso d . 1 . H
  H4  .4767  .8934  .3109  .083 Uiso d . 1 . H
  H13  .2019  .4761  .4187  .081 Uiso d . 1 . H
  H27  .3974  .3314  .2598  .064 Uiso d . 1 . H
  H28  .2581  .4403  .2884  .071 Uiso d . 1 . H
  H5  .5921  .9485  .3795  .086 Uiso d . 1 . H
  H6  .5711  .8581  .4542  .070 Uiso d . 1 . H
  H24  .5080  .5700  .3749  .079 Uiso d . 1 . H
  H151  .1600  .7678  .3908  .093 Uiso d . 1 . H
  H20  -.3506  .6885  .3116  .086 Uiso d . 1 . H
  H12  .2019  .3861  .4904  .099 Uiso d . 1 . H
  N1  .16996(14)  .58108(12)  .33175(6)  .0491(4) Uani d . 1 . N
  N2  .28442(15)  .58709(14)  .35009(6)  .0550(5) Uani d . 1 . N
  O1  .5015(2)  .7387(2)  .51261(6)  .0934(7) Uani d . 1 . O
  C1  .2922(2)  .6484(2)  .39501(7)  .0511(5) Uani d . 1 . C
  C2  .3847(2)  .7287(2)  .39015(7)  .0509(5) Uani d . 1 . C
  C3  .3961(2)  .7794(2)  .34593(8)  .0650(6) Uani d . 1 . C
  C4  .4704(2)  .8593(2)  .34221(9)  .0709(7) Uani d . 1 . C
  C5  .5366(2)  .8902(2)  .38177(10)  .0705(7) Uani d . 1 . C
  C6  .5283(2)  .8405(2)  .42543(9)  .0621(6) Uani d . 1 . C
  C7  .4526(2)  .75975(15)  .42997(7)  .0519(5) Uani d . 1 . C
  C8  .4466(2)  .7084(2)  .47738(7)  .0574(5) Uani d . 1 . C
  C9  .3746(2)  .6178(2)  .48052(7)  .0537(5) Uani d . 1 . C
  C10  .3762(2)  .5645(2)  .52417(8)  .0681(6) Uani d . 1 . C
  C11  .3126(3)  .4796(2)  .52824(10)  .0825(8) Uani d . 1 . C
  C12  .2488(3)  .4464(2)  .48833(11)  .0894(9) Uani d . 1 . C
  C13  .2459(2)  .4979(2)  .44535(9)  .0741(7) Uani d . 1 . C
  C14  .3078(2)  .5852(2)  .44090(8)  .0542(5) Uani d . 1 . C
  C15  .1643(2)  .6943(2)  .39540(8)  .0582(6) Uani d . 1 . C
  C16  .1012(2)  .63817(15)  .35583(7)  .0472(5) Uani d . 1 . C
  C17  -.0258(2)  .64975(14)  .34344(7)  .0488(5) Uani d . 1 . C
  C18  -.1026(2)  .6940(2)  .37679(8)  .0600(6) Uani d . 1 . C
  C19  -.2227(2)  .7065(2)  .36508(10)  .0719(7) Uani d . 1 . C
  C20  -.2663(2)  .6773(2)  .32053(11)  .0719(7) Uani d . 1 . C
  C21  -.1902(2)  .6328(2)  .28751(10)  .0695(7) Uani d . 1 . C
  C22  -.0715(2)  .6183(2)  .29875(8)  .0572(5) Uani d . 1 . C
  C23  .3685(2)  .51761(15)  .33520(7)  .0479(5) Uani d . 1 . C
  C24  .4860(2)  .5215(2)  .35186(8)  .0596(6) Uani d . 1 . C
  C25  .5696(2)  .4557(2)  .33459(9)  .0650(6) Uani d . 1 . C
  C26  .5386(2)  .3851(2)  .30105(9)  .0664(6) Uani d . 1 . C
  C27  .4226(2)  .3799(2)  .28517(9)  .0643(6) Uani d . 1 . C
  C28  .3370(2)  .4449(2)  .30157(8)  .0540(5) Uani d . 1 . C
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  .0476(9)  .0521(9)  .0477(8)  .0046(7)  -.0033(7)  -.0042(7)
  N2  .0482(9)  .0627(11)  .0540(10)  .0119(8)  -.0102(7)  -.0173(8)
  O1  .128(2)  .0906(13)  .0616(10)  -.0418(13)  -.0276(11)  -.0054(10)
  C1  .0513(11)  .0557(12)  .0464(10)  .0068(9)  -.0035(8)  -.0116(9)
  C2  .0520(11)  .0499(11)  .0508(11)  .0121(9)  .0008(8)  -.0068(9)
  C3  .0742(15)  .0653(14)  .0554(12)  .0156(12)  -.0020(11)  .0013(11)
  C4  .077(2)  .0627(14)  .073(2)  .0131(13)  .0161(13)  .0123(12)
  C5  .0647(14)  .0560(13)  .091(2)  .0071(11)  .0124(13)  .0054(13)
  C6  .0572(12)  .0531(12)  .0759(14)  .0021(10)  .0005(11)  -.0074(11)
  C7  .0500(11)  .0475(11)  .0582(12)  .0080(9)  .0011(9)  -.0084(9)
  C8  .0632(13)  .0592(13)  .0499(11)  -.0007(10)  -.0067(10)  -.0120(9)
  C9  .0555(11)  .0568(12)  .0488(11)  .0004(10)  -.0020(9)  -.0053(9)
  C10  .076(2)  .073(2)  .0550(13)  -.0067(13)  -.0096(11)  .0001(11)
  C11  .098(2)  .082(2)  .067(2)  -.015(2)  -.0064(14)  .0196(13)
  C12  .099(2)  .078(2)  .091(2)  -.034(2)  -.014(2)  .0123(15)
  C13  .0771(15)  .076(2)  .0697(14)  -.0219(14)  -.0160(13)  -.0001(12)
  C14  .0505(11)  .0567(12)  .0553(11)  -.0004(10)  -.0008(9)  -.0078(9)
  C15  .0525(12)  .0697(14)  .0526(11)  .0134(11)  -.0026(9)  -.0162(10)
  C16  .0506(11)  .0475(10)  .0433(10)  .0043(8)  .0017(8)  -.0020(8)
  C17  .0495(11)  .0407(10)  .0562(11)  .0005(8)  -.0008(9)  .0028(8)
  C18  .0572(12)  .0629(13)  .0599(12)  .0071(10)  .0044(10)  .0019(10)
  C19  .0541(13)  .075(2)  .087(2)  .0135(12)  .0153(12)  .0089(13)
  C20  .0459(12)  .0653(15)  .104(2)  .0015(11)  -.0069(12)  .0108(14)
  C21  .0609(13)  .0617(14)  .086(2)  -.0001(11)  -.0186(12)  -.0084(12)
  C22  .0548(11)  .0526(12)  .0644(13)  .0054(10)  -.0078(10)  -.0060(10)
  C23  .0512(11)  .0473(11)  .0451(10)  .0066(9)  .0039(8)  .0016(8)
  C24  .0564(12)  .0572(13)  .0652(13)  .0107(10)  -.0055(10)  -.0080(10)
  C25  .0538(12)  .0611(13)  .0800(15)  .0143(11)  .0003(11)  .0037(12)
  C26  .0706(15)  .0508(12)  .0779(15)  .0164(11)  .0162(12)  .0033(11)
  C27  .0758(15)  .0480(12)  .0690(13)  .0024(11)  .0109(12)  -.0107(10)
  C28  .0578(11)  .0471(11)  .0572(11)  .0009(9)  .0066(9)  -.0051(9)
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 C16 . 1.278(2) yes
  N1 N2 . 1.378(2) yes
  N2 C23 . 1.398(3) yes
  N2 C1 . 1.490(3) yes
  O1 C8 . 1.216(3) yes
  C1 C2 . 1.515(3) yes
  C1 C14 . 1.534(3) yes
  C1 C15 . 1.562(3) yes
  C2 C7 . 1.394(3) yes
  C7 C8 . 1.476(3) yes
  C8 C9 . 1.479(3) yes
  C9 C14 . 1.390(3) yes
  C9 C10 . 1.399(3) ?
  C2 C3 . 1.400(3) ?
  C3 C4 . 1.377(4) ?
  C4 C5 . 1.377(4) ?
  C5 C6 . 1.377(4) ?
  C6 C7 . 1.397(3) ?
  C10 C11 . 1.365(4) ?
  C11 C12 . 1.381(4) ?
  C12 C13 . 1.370(4) ?
  C13 C14 . 1.386(3) ?
  C15 C16 . 1.502(3) ?
  C16 C17 . 1.470(3) ?
  C17 C18 . 1.392(3) ?
  C17 C22 . 1.393(3) ?
  C18 C19 . 1.391(3) ?
  C19 C20 . 1.372(4) ?
  C20 C21 . 1.383(4) ?
  C21 C22 . 1.377(3) ?
  C23 C24 . 1.392(3) ?
  C23 C28 . 1.400(3) ?
  C24 C25 . 1.381(3) ?
  C25 C26 . 1.376(4) ?
  C26 C27 . 1.370(4) ?
  C27 C28 . 1.381(3) ?