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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300060.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_2300060
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2004
_journal_volume  37
_journal_page_first  288
_journal_page_last  294
_chemical_formula_sum  'C14 H11 Cl2 N O2'
_chemical_formula_weight  296.14
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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'
_cell_length_a  20.298(4)
_cell_length_b  6.993(4)
_cell_length_c  20.107(4)
_cell_angle_alpha  90.00(2)
_cell_angle_beta  109.60(2)
_cell_angle_gamma  90.00(2)
_cell_volume  2688.9(17)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.463
_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_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
  C1 0.2290(9) 0.352(2) 0.3411(9) 0.060(6) Uiso d D 1 . . C
  C2 0.2376(13) 0.443(3) 0.2806(14) 0.126(9) Uiso d . 1 . . C
  H2 0.2800 0.5037 0.2869 0.151 Uiso calc R 1 . . H
  C3 0.1883(9) 0.447(2) 0.2140(9) 0.058(5) Uiso d . 1 . . C
  H3 0.1975 0.5076 0.1769 0.070 Uiso calc R 1 . . H
  C4 0.1305(8) 0.366(2) 0.2047(9) 0.044(5) Uiso d . 1 . . C
  H4 0.0969 0.3619 0.1598 0.053 Uiso calc R 1 . . H
  C5 0.1168(13) 0.284(4) 0.2614(14) 0.128(9) Uiso d . 1 . . C
  H5 0.0741 0.2239 0.2546 0.154 Uiso calc R 1 . . H
  C6 0.1650(9) 0.290(2) 0.3262(10) 0.053(5) Uiso d . 1 . . C
  C7 0.0957(19) 0.110(5) 0.3792(19) 0.187(14) Uiso d . 1 . . C
  C8 0.0826(11) -0.087(4) 0.3448(12) 0.112(9) Uiso d D 1 . . C
  C9 0.0288(9) -0.211(3) 0.3417(9) 0.065(6) Uiso d . 1 . . C
  H9 0.0240 -0.3291 0.3197 0.078 Uiso calc R 1 . . H
  C10 -0.0180(11) -0.145(3) 0.3740(11) 0.099(8) Uiso d . 1 . . C
  H10 -0.0572 -0.2192 0.3699 0.119 Uiso calc R 1 . . H
  C11 -0.0100(9) 0.021(3) 0.4112(9) 0.064(6) Uiso d . 1 . . C
  H11 -0.0404 0.0561 0.4349 0.076 Uiso calc R 1 . . H
  C12 0.0438(11) 0.131(3) 0.4118(10) 0.081(7) Uiso d D 1 . . C
  C13 0.2910(9) 0.379(3) 0.4074(9) 0.065(6) Uiso d D 1 . . C
  C14 0.2821(11) 0.551(3) 0.4498(12) 0.117(9) Uiso d D 1 . . C
  N1 0.1466(10) 0.221(3) 0.3833(10) 0.098(6) Uiso d . 1 . . N
  O1 0.3221(6) 0.7044(18) 0.4599(7) 0.080(4) Uiso d D 1 . . O
  O2 0.2292(6) 0.5318(15) 0.4682(6) 0.057(4) Uiso d D 1 . . O
  Cl1 0.0478(3) 0.3467(7) 0.4583(3) 0.085(2) Uiso d D 1 . . Cl
  Cl2 0.1440(3) -0.1576(7) 0.3082(3) 0.083(2) Uiso d D 1 . . Cl
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
  C1 C6 . 1.31(2) ?
  C1 C2 . 1.43(3) ?
  C1 C13 . 1.507(18) ?
  C2 C3 . 1.38(3) ?
  C3 C4 . 1.259(18) ?
  C4 C5 . 1.39(2) ?
  C5 C6 . 1.34(3) ?
  C6 N1 . 1.40(2) ?
  C7 N1 . 1.27(3) ?
  C7 C12 . 1.42(3) ?
  C7 C8 . 1.53(4) ?
  C8 C9 . 1.38(2) ?
  C8 Cl2 . 1.718(18) ?
  C9 C10 . 1.40(2) ?
  C10 C11 . 1.36(2) ?
  C11 C12 . 1.33(2) ?
  C12 Cl1 . 1.760(17) ?
  C13 C14 . 1.52(2) ?
  C14 O2 . 1.255(18) ?
  C14 O1 . 1.318(18) ?