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#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001844.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_2001844
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 441
_journal_page_last 445
loop_
_publ_author_name
'Brooker, S.'
'Mckee, V.'
_chemical_formula_moiety 'C13 H23 Mn1 N3 O4,2(Cl1 O4)'
_chemical_formula_sum 'C13 H23 Cl2 Mn1 N3 O12'
_chemical_formula_weight 539.2
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_space_group_name_Hall ?
_cell_length_a 16.142(3)
_cell_length_b 12.222(3)
_cell_length_c 11.047(3)
_cell_angle_alpha  90
_cell_angle_beta 94.41(2)
_cell_angle_gamma  90
_cell_volume 2173.0(10)
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.648
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1108
_exptl_absorpt_coefficient_mu 0.893
_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
_atom_site_U_iso_or_equiv
Mn .5000 .75750(10)
  .7500 .0390(10)
N(1) .5000 .5718(4) .7500 .0440(10)
C(3) .5000 .3495(6) .7500 .082(3)
C(4) .4504(4) .4034(4) .8249(5) .072(2)
C(5) .4531(3) .5180(4) .8242(4) .0520(10)
C(6) .4054(3) .5896(4) .9052(4) .0530(10)
C(7) .3463(3) .5375(5) .9847(5) .075(2)
N(2) .4195(2) .6915(3) .8952(3) .0490(10)
C(8) .3778(3) .7742(5) .9644(5) .066(2)
C(9) .4333(4) .8732(5) .9772(5) .071(2)
O(1) .4644(2) .9006(3) .8649(3) .0620(10)
O(2) .6162(2) .7628(3) .8700(4) .0760(10)
Cl .18830(10)
.61790(10)
 .69110(10)
  .0570(10)
O(11) .2297(8) .5164(8) .7186(8) .147(5)
O(15) .2661(15) .5973(19) .674(2)   .125(7)
O(12) .1865(7) .6137(9) .5645(7) .145(5)
O(16) .1262(17) .6496(19) .605(2)   .134(7)
O(13) .1098(6) .6022(8) .7292(11) .137(4)
O(17) .1644(16) .5370(19) .771(2)   .118(6)
O(14) .2186(6) .7095(8) .7513(9) .176(4)
H(3) .5000 .2710 .7500 .080
H(4) .4150 .3644 .8759 .080
H(7A) .3478 .4595 .9747 .080
H(7B) .2911 .5636 .9628 .080
H(7C) .3618 .5557 1.0679 .080
H(8A) .3257 .7937 .9221 .080
H(8B) .3681 .7461 1.0432 .080
H(9A) .4791 .8577 1.0354 .080
H(9B) .4021 .9338 1.0050 .080
H(1) .4850 .9666 .8309 .080
H(2A) .6285 .7090 .9320 .080
H(2B) .6672 .7899 .8418 .080