#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000586.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_2000586
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1579
_journal_page_last  1582
loop_
_publ_author_name
 'Dusek, M.'
 'Petricek, V.'
 'Kamenicek, J.'
 'Sindelar, Z.'
_chemical_formula_sum  'C40 H32 Fe2 N4 O8'
_chemical_formula_weight  808.41
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  6.9540(10)
_cell_length_b  17.196(3)
_cell_length_c  15.333(2)
_cell_angle_alpha  90.
_cell_angle_beta  99.530(10)
_cell_angle_gamma  90.
_cell_volume  1808.2(5)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.48
_exptl_crystal_density_meas  1.51
_exptl_crystal_F_000  832
_exptl_absorpt_coefficient_mu  6.848
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54184
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Fe .15170(10)
    .53965(6) .66621(6)
 O(1) .3545(7) .5721(3) .7745(3)
 O(2) .1225(7) .4943(3) .8004(3)
 O(3) .2509(6) .6172(3) .5976(3)
 O(4) .2896(7) .4500(3) .6375(3)
 N(1) -.1052(8) .4793(3) .6132(3)
 N(2) -.0701(8) .6175(3) .6787(3)
 C(1) .5830(10)
     .5384(4) .9377(4)
 C(2) .3920(10)
     .5137(3) .9168(4)
 C(3) .3070(10)
     .4762(4) .9798(4)
 C(4) .2810(10)
     .5271(4) .8279(4)
 C(5) -.1170(10)
      .4061(5) .5974(4)
 C(6) -.2850(10)
      .5259(5) .6064(5)
 C(7) -.2580(10)
      .5800(5) .6831(5)
 C(8) -.0560(10)
      .6916(5) .6754(5)
 C(9) .1110(10)
     .7314(5) .6523(4)
 C(10) .2530(10)
      .6932(4) .6138(4)
 C(11) .4020(10)
      .7373(5) .5872(6)
 C(12) .411(2) .8155(8) .5999(8)
 C(13) .275(3) .8520(6) .6387(9)
 C(14) .122(2) .8133(5) .6649(6)
 C(15) .2370(10)
      .3751(4) .6293(5)
 C(16) .0420(10)
      .3525(4) .6063(4)
 C(17) .0030(10)
      .2708(5) .5975(5)
 C(18) .147(2) .2181(5) .6092(6)
 C(19) .338(2) .2414(5) .6361(8)
 C(20) .3850(10)
      .3188(5) .6451(6)
 H(1) .640(10)
    .566(4) .894(4)
 H(3) .180(10)
    .452(4) .963(4)
 H(5) -.230(10)
     .387(4) .576(4)
 H(61) -.300(10)
      .557(4) .546(5)
 H(62) -.390(10)
      .490(4) .616(4)
 H(71) -.220(10)
      .552(4) .734(5)
 H(72) -.360(10)
      .627(4) .678(4)
 H(8) -.130(10)
     .721(4) .672(5)
 H(11) .500(10)
     .713(4) .561(5)
 H(12) .500(10)
     .843(4) .585(5)
 H(13) .270(10)
     .895(4) .642(5)
 H(14) .020(10)
     .837(4) .684(5)
 H(17) -.120(10)
      .264(4) .573(4)
 H(18) .100(10)
     .155(4) .601(4)
 H(19) .410(10)
     .210(4) .630(5)
 H(20) .510(10)
     .335(4) .667(5)