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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001685.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_2001685
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 914
_journal_page_last 916
loop_
_publ_author_name
'Toma, P.H.'
'Nguyen, D.N.'
'Byrn, S.R.'
_chemical_formula_moiety 'C15 H11 Cl1 N2 O3,C1 H1 Cl3'
_chemical_formula_sum 'C16 H12 Cl4 N2 O3'
_chemical_formula_weight 422.10
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 7.3490(10)
_cell_length_b 10.613(2)
_cell_length_c 11.721(2)
_cell_angle_alpha 84.420(10)
_cell_angle_beta 79.420(10)
_cell_angle_gamma 83.230(10)
_cell_volume 889.7(4)
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn 1.576
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 428
_exptl_absorpt_coefficient_mu 0.685
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(9) .19260(10)
   .43380(10)
.75060(10)
O(2) .3804(3) .9042(2) .6544(2)
O(61) .0852(4) .0419(2) .3144(3)
O(62) .1603(4) .1828(3) .1750(2)
N(6) .1353(4) .1464(3) .2771(3)
N(10) .2857(3) .5505(2) .3643(2)
C(1) .3025(4) .6920(3) .6395(2)
C(2) .3530(4) .8089(3) .5935(2)
C(3) .3813(4) .8385(3) .4707(2)
C(4) .3591(4) .7534(3) .3981(2)
C(5) .2139(4) .3496(3) .3232(3)
C(6) .1630(4) .2313(3) .3630(3)
C(7) .1324(4) .1882(3) .4805(3)
C(8) .1525(4) .2665(3) .5602(3)
C(9) .2274(4) .4783(3) .6033(2)
C(4a) .3064(3) .6299(2) .4411(2)
C(8a) .2054(3) .3923(2) .5262(2)
C(9a) .2792(3) .6001(2) .5649(2)
C(10a) .2363(3) .4333(2) .4052(2)
C(21) .3436(4) .8871(3) .7794(3)
C(22) .3818(6) 1.0067(3) .8246(3)
H(1) .281(4) .681(3) .712(3)
H(3) .407(4) .919(3) .441(3)
H(4) .364(5) .770(4) .319(3)
H(5) .231(5) .375(4) .245(3)
H(7) .104(6) .102(4) .496(3)
H(8) .123(5) .241(3) .639(3)
H(211) .429(5) .815(3) .803(3)
H(212) .215(4) .870(3) .803(3)
H(221) .352(6) 1.001(4) .910(4)
H(222) .524(6) 1.028(4) .793(4)
H(223) .292(6) 1.081(4) .791(4)
Cl(101) .1416(2) .82960(10)
  1.11790(10)
Cl(102) .1817(2) .6014(2) .99950(10)
Cl(103) .5002(3) .7112(2) 1.03990(10)
C(100) .2677(7) .6855(4) 1.0936(3)
H(100) .267(6) .645(4) 1.164(4)