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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/2/2000786.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_2000786
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1316
_journal_page_last  1317
loop_
_publ_author_name
 'McAuliffe, C.A.'
 'Pritchard, R.G.'
 'Bermejo, M.R.'
 'Garcia-Vazquez, A.'
 'Macias, A.'
 'Sanmartin, J.'
 'Romero, J.'
 'Sousa, A.'
_chemical_formula_moiety  'C21 H16 Cu1 N5 O1,Cl1 O4'
_chemical_formula_sum  'C21 H16 Cl1 Cu1 N5 O5'
_chemical_formula_weight  517.39
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  10.20(2)
_cell_length_b  13.55(4)
_cell_length_c  7.980(10)
_cell_angle_alpha  90.7(2)
_cell_angle_beta  99.7(2)
_cell_angle_gamma  105.1(2)
_cell_volume  1047(4)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.640
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  526
_exptl_absorpt_coefficient_mu  1.22
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Cu1 .12520(10)
     .76484(8) .06410(10)
 O1 .1746(7) .8143(6) .5740(9)
 N1 .2952(6) .8817(5) .1287(8)
 N2 .0699(6) .8771(5) -.0893(7)
 N3 -.0460(6) .6566(5) -.0238(8)
 N4 .2002(6) .6751(5) -.0954(8)
 N5 .1143(7) .7331(6) .3015(9)
 C1 .1447(8) .7722(7) .4312(13)
 C2 .4035(8) .8759(7) .2437(10)
 C3 .5106(9) .9615(8) .3010(12)
 C4 .5030(9) 1.0540(8) .2380(12)
 C5 .3936(9) 1.0597(7) .1192(11)
 C6 .2887(7) .9712(6) .0622(10)
 C7 .1671(7) .9678(7) -.0673(10)
 C8 .1500(10) 1.0492(8) -.1645(12)
 C9 .0337(11) 1.0400(8) -.2794(12)
 C10 -.0660(10) .9489(8) -.3025(12)
 C11 -.0438(9) .8697(7) -.2052(11)
 C12 -.1684(8) .6520(7) .0215(13)
 C13 -.2855(9) .5806(8) -.0507(14)
 C14 -.2797(11) .5114(9) -.1694(15)
 C15 -.1539(11) .5122(7) -.2138(12)
 C16 -.0396(8) .5873(6) -.1411(10)
 C17 .1003(8) .5965(6) -.1806(10)
 C18 .1326(11) .5337(7) -.2980(11)
 C19 .2648(12) .5513(9) -.3265(12)
 C20 .3652(12) .6310(9) -.2397(13)
 C21 .3277(9) .6885(7) -.1215(12)
 Cl1 .3534(2) 1.2898(2) .5808(3)
 O2 .3748(7) 1.2116(5) .4797(9)
 O3 .4303(8) 1.3854(5) .5415(11)
 O4 .3985(8) 1.2764(6) .7579(9)
 O5 .2131(6) 1.2885(6) .5563(10)
 H2 .394(8) .786(7) .290(10)
 H3 .583(7) .953(5) .360(10)
 H4 .571(9) 1.110(7) .270(10)
 H5 .380(8) 1.127(6) .070(10)
 H8 .218(7) 1.099(5) -.150(10)
 H9 .027(8) 1.095(6) -.330(10)
 H10 -.150(8) .937(6) -.370(10)
 H11 -.097(7) .801(5) -.220(9)
 H12 -.169(8) .695(6) .100(10)
 H13 -.367(7) .586(5) -.023(8)
 H14 -.349(8) .463(6) -.220(10)
 H15 -.144(7) .466(6) -.290(10)
 H18 .065(8) .470(6) -.320(10)
 H19 .285(7) .507(6) -.400(10)
 H20 .458(9) .637(7) -.230(10)
 H21 .393(6) .743(5) -.075(8)