#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005242.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_2005242
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             2081
_journal_page_last              2084
_publ_section_title
;
5,5-Diethyl-1-methyl-1H,2H,3H,5H-pyrimidine-2-spiro-
9'-fluorene-4,6-dione
;
_chemical_formula_sum          'C21 H22 N2 O2'
_chemical_formula_weight        334.42
_symmetry_cell_setting          orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
        x,y,z
        '1/2-x,1/2-y,1/2+z'
        '1/2+x,1/2-y,-z'
        '-x,y,1/2-z'
        '-x,-y,-z'
        '1/2+x,1/2+y,1/2-z'
        '1/2-x,1/2+y,z'
        x,-Y,1/2+z
_symmetry_space_group_name_H-M  'P b c n'
_cell_length_a                  15.557(9)
_cell_length_b                  13.138(4)
_cell_length_c                  17.899(5)
_cell_angle_alpha               90
_cell_angle_beta                90
_cell_angle_gamma               90
_cell_volume                    3658(4)
_cell_formula_units_Z           8
_exptl_crystal_density_diffrn   1.214
_cell_measurement_temperature   296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O4              .7022(2)        -0.1357(2)      .3570(2)        .059(1)
O6              .8079(2)        .1469(2)        .4933(2)        .060(1)
N1              .8054(2)        -.0089(2)       .5428(2)        .040(1)
N3              .7524(2)        -0.1508(2)      .4733(2)        .041(1)
C2              .7849(2)        -0.1172(3)      .5452(2)        .039(1)
C4              .7342(2)        -.0951(3)       .4118(2)        .042(2)
C5              .7558(3)        .0173(3)        .4122(2)        .043(1)
C6              .7910(2)        .0561(3)        .4861(2)        .041(1)
C7              .8387(3)        .0344(3)        .6130(2)        .062(2)
C8              .6729(3)        .0768(3)        .3943(2)        .060(2)
C9              .6012(3)        .0650(3)        .4512(3)        .071(2)
C10             .8209(3)        .0393(3)        .3496(3)        .070(2)
C11             .9065(3)        -.0148(4)       .3576(3)        .094(2)
C1'             .6383(3)        -0.1060(3)      .6163(2)        .058(2)
C2'             .5898(3)        -0.1407(4)      .6762(3)        .068(2)
C3'             .6226(3)        -0.2088(4)      .7252(2)        .062(2)
C4'             .7058(3)        -0.2448(3)      .7181(2)        .054(2)
C4a'            .7545(3)        -0.2107(3)      .6579(2)        .043(1)
C4b'            .8422(3)        -0.2348(3)      .6348(2)        .047(2)
C5'             .9032(3)        -0.2975(4)      .6680(3)        .072(2)
C6'             .9831(4)        -0.3036(4)      .6360(3)        .082(2)
C7'             1.0038(3)       -0.2496(4)      .5723(3)        .072(2)
C8'             .9420(3)        -0.1872(3)      .5384(3)        .060(2)
C8a'            .8621(3)        -0.1814(3)      .5702(2)        .044(2)
C9a'            .7202(2)        -0.1423(3)      .6071(2)        .040(1)
H3              .7427           -0.2219         .4688           .0494
H7a             .8735           .0919           .6022           .0741
H7b             .8721           -0.0154         .6383           .0741
H7c             .7919           .0544           .6439           .0741
H8a             .6871           .147            .3911           .0718
H8b             .652            .0539           .3474           .0718
H9a             .5526           .1031           .4354           .0847
H9b             .6202           .0894           .4983           .0847
H9c             .586            -0.0048         .4553           .0847
H10a            .7959           .0191           .3035           .0848
H10b            .8315           .1105           .3488           .0848
H11a            .8978           -0.0863         .3549           .113
H11b            .9439           .0059           .3184           .113
H11c            .9315           .002            .4044           .113
H1'             .615            -0.0578         .5822           .0695
H2'             .5328           -0.1163         .683            .0813
H3'             .5878           -0.2325         .7652           .0746
H4'             .729            -0.2915         .7533           .0646
H5'             .8899           -0.3352         .7118           .0866
H6'             1.0254          -0.3461         .6582           .0981
H7'             1.0598          -0.2548         .5515           .0868
H8'             .9552           -0.1498         .4945           .0715