#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010599.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_2010599
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  260
_journal_page_last  262
_publ_section_title
;
A series of three bis[2-(methyl/trifluoromethyl)-4H-3,1-benzoxazin-4-one]
compounds
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Kovalevsky, A. Yu.'
  'Ponomarev, I. I.'
_chemical_formula_sum  'C18 H6 F6 N2 O4'
_chemical_formula_weight  428.24
_symmetry_cell_setting  Monoclinic
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'
_cell_length_a  10.509(2)
_cell_length_b  5.0144(7)
_cell_length_c  15.397(3)
_cell_angle_alpha  90.00
_cell_angle_beta  95.35(2)
_cell_angle_gamma  90.00
_cell_volume  807.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.761
_diffrn_ambient_temperature  293(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1A  .94263(13)  -.2078(3)  .09563(9)  .0397(4) Uani d . 1 . N
  C2A  .9540(2)  -.0248(3)  .15143(10)  .0366(4) Uani d . 1 . C
  O3A  .86126(11)  .1148(2)  .18660(7)  .0381(3) Uani d . 1 . O
  C4A  .7336(2)  .0453(3)  .16633(10)  .0351(4) Uani d . 1 . C
  C4'A  .71245(15)  -.1684(3)  .10170(9)  .0319(4) Uani d . 1 . C
  C5A  .5885(2)  -.2514(3)  .07554(10)  .0344(4) Uani d . 1 . C
  H5A  .526(3)  -.155(5)  .0972(15)  .064(7) Uiso d . 1 . H
  C6A  .56587(15)  -.4533(3)  .01389(9)  .0317(4) Uani d . 1 . C
  C7A  .6731(2)  -.5683(4)  -.01966(11)  .0399(4) Uani d . 1 . C
  H7A  .665(3)  -.726(6)  -.0604(15)  .070(7) Uiso d . 1 . H
  C8A  .7959(2)  -.4881(4)  .00610(11)  .0408(4) Uani d . 1 . C
  H8A  .862(2)  -.567(5)  -.0157(15)  .061(7) Uiso d . 1 . H
  C8'A  .81761(15)  -.2859(3)  .06767(9)  .0338(4) Uani d . 1 . C
  O9A  .65575(13)  .1649(3)  .20142(8)  .0485(4) Uani d . 1 . O
  C10A 1.0851(2)  .0625(4)  .19104(12)  .0471(5) Uani d . 1 . C
  F1A 1.10760(14)  -.0313(4)  .26994(9)  .0932(6) Uani d . 1 . F
  F2A 1.0949(2)  .3222(3)  .19591(15)  .1055(7) Uani d . 1 . F
  F3A 1.17600(13)  -.0231(4)  .14582(10)  .0886(6) Uani d . 1 . F
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
  N1A  .0313(7)  .0503(8)  .0373(7)  -.0010(6)  .0023(6)  -.0054(6)
  C2A  .0328(8)  .0412(9)  .0352(8)  -.0006(7)  -.0001(6)  .0035(7)
  O3A  .0363(7)  .0365(6)  .0406(6)  -.0018(5)  -.0008(5)  -.0044(5)
  C4A  .0346(8)  .0345(8)  .0360(8)  .0007(6)  .0008(6)  -.0012(6)
  C4'A  .0324(8)  .0331(8)  .0299(7)  .0018(6)  .0017(6)  -.0001(6)
  C5A  .0306(8)  .0371(8)  .0358(8)  .0033(7)  .0040(6)  -.0034(6)
  C6A  .0310(8)  .0374(8)  .0265(7)  .0012(6)  .0009(6)  .0013(6)
  C7A  .0351(8)  .0505(10)  .0340(8)  .0005(7)  .0024(6)  -.0127(7)
  C8A  .0318(8)  .0532(10)  .0378(8)  .0045(7)  .0059(7)  -.0099(7)
  C8'A  .0299(8)  .0416(8)  .0300(7)  .0005(6)  .0027(6)  .0002(6)
  O9A  .0426(7)  .0482(8)  .0545(8)  .0044(5)  .0028(6)  -.0185(6)
  C10A  .0394(10)  .0516(11)  .0496(10)  -.0051(8)  .0005(8)  -.0079(8)
  F1A  .0608(9)  .156(2)  .0573(8)  -.0253(10)  -.0230(7)  .0189(9)
  F2A  .0592(9)  .0572(9)  .194(2)  -.0155(7)  -.0220(11)  -.0185(10)
  F3A  .0356(7)  .1348(15)  .0963(10)  -.0103(7)  .0103(7)  -.0497(10)
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
  N1A C2A . 1.255(2) ?
  N1A C8'A . 1.400(2) ?
  C2A O3A . 1.353(2) ?
  C2A C10A . 1.519(2) ?
  O3A C4A . 1.393(2) ?
  C4A O9A . 1.185(2) ?
  C4A C4'A . 1.465(2) ?
  C4'A C5A . 1.391(2) ?
  C4'A C8'A . 1.397(2) ?
  C5A C6A . 1.393(2) ?
  C6A C7A . 1.407(2) ?
  C6A C6A 3_645 1.486(3) ?
  C7A C8A . 1.374(3) ?
  C8A C8'A . 1.392(2) ?
  C10A F1A . 1.304(2) ?
  C10A F3A . 1.306(2) ?
  C10A F2A . 1.308(3) ?
_cod_database_code 2010599