#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000527.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_2000527
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1804
_journal_page_last  1806
loop_
_publ_author_name
 'Dupont, L.'
 'Dideberg, O.'
 'Pardon, M.C.'
 'Piette, J.L.'
_chemical_formula_moiety  'C12 H20 N1 O2,Cl1,H2 O1'
_chemical_formula_sum  'C12 H22 Cl1 N1 O3'
_chemical_formula_weight  263.76
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  ?
_cell_length_a  9.8210(10)
_cell_length_b  10.222(3)
_cell_length_c  13.8710(10)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  ?
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.258
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  568
_exptl_absorpt_coefficient_mu  2.306
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.5418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C1 -.6358(8) -.4942(8) -.7169(6)
 C2 -.5550(8) -.4925(7) -.6344(5)
 C3 -.4355(8) -.4194(7) -.6342(5)
 C4 -.3981(9) -.3491(8) -.7158(6)
 C5 -.4801(10) -.3536(9) -.7980(6)
 C6 -.5996(9) -.4239(8) -.7984(6)
 C7 -.3510(7) -.4155(7) -.5413(6)
 C8 -.4104(7) -.3091(7) -.4745(5)
 C9 -.3652(9) -.1717(7) -.5027(6)
 C10 -.4410(9) -.2301(9) -.3057(6)
 C11 -.4529(12) -.4649(9) -.3380(7)
 C12 -.2303(8) -.3515(10) -.3452(7)
 N1 -.3807(7) -.3396(7) -.3671(5)
 O1 -.7562(5) -.5630(5) -.7193(4)
 O2 -.2123(5) -.3843(5) -.5597(4)
 O3 -.1153(6) -.6263(7) -.5878(5)
 Cl1 -.1756(2) -.2261(2) -.9582(2)
 H2 -.5842 -.5476 -.5713
 H4 -.3062 -.2910 -.7158
 H5 -.4493 -.3012 -.8620
 H6 -.6639 -.4250 -.8615
 H7 -.3553 -.5114 -.5087
 H8 -.5196 -.3112 -.4841
 H91 -.3841 -.1568 -.5786
 H92 -.2581 -.1589 -.4881
 H93 -.4232 -.1015 -.4614
 H101 -.3940 -.1390 -.3270
 H102 -.4160 -.2508 -.2315
 H103 -.5501 -.2224 -.3134
 H111 -.4120 -.5488 -.3754
 H112 -.5605 -.4567 -.3529
 H113 -.4376 -.4766 -.2614
 H121 -.1777 -.2636 -.3670
 H122 -.1865 -.4347 -.3819
 H123 -.2200 -.3643 -.2682
 H10 -.7800 -.6204 -.6573
 H20 -.1788 -.4796 -.5767
 H31 -.0168 -.6564 -.5570
 H32 -.1868 -.6936 -.5784