#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/13/2011338.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_2011338
loop_
_publ_author_name
'Gzella, Andrzej'
'Wrzeciono, Urszula'
'P\"oppel, Wolfram'
_publ_section_title
;
Azole. 44. \"Uber Morpholinonitroimidazolderivate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1161
_journal_page_last               1163
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H15 Cl N4 O4'
_chemical_formula_sum            'C10 H15 Cl N4 O4'
_chemical_formula_weight         290.71
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.101(9)
_cell_angle_beta                 101.026(10)
_cell_angle_gamma                101.940(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5036(8)
_cell_length_b                   7.8493(9)
_cell_length_c                   12.9757(14)
_cell_measurement_temperature    293(2)
_cell_volume                     634.91(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.521
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 .8161(2) .51309(19) .14522(12) .0354(3) Uani d . 1 . . N
C2 .7643(3) .5726(2) .04814(15) .0379(4) Uani d . 1 . . C
H2A .7488 .6863 .0368 .046 Uiso calc . 1 . . H
N3 .7385(2) .4537(2) -.02739(12) .0396(4) Uani d . 1 . . N
C4 .7703(3) .3077(2) .02411(14) .0364(4) Uani d . 1 . . C
C5 .8218(3) .3398(2) .13179(14) .0338(4) Uani d . 1 . . C
C6 .8466(3) .6089(2) .24612(15) .0386(4) Uani d . 1 . . C
H6A .9424 .7213 .2456 .046 Uiso calc . 1 . . H
H6B .9132 .5448 .3014 .046 Uiso calc . 1 . . H
C7 .6325(3) .6369(2) .26959(14) .0387(4) Uani d . 1 . . C
H7A .5964 .7392 .2344 .046 Uiso calc . 1 . . H
C8 .6605(4) .6696(3) .38694(16) .0502(5) Uani d . 1 . . C
H8A .7863 .7616 .4119 .060 Uiso calc . 1 . . H
H8B .6834 .5647 .4216 .060 Uiso calc . 1 . . H
Cl9 .43074(12) .73111(11) .42040(5) .0762(3) Uani d . 1 . . Cl
O10 .4646(2) .49088(19) .23518(12) .0462(4) Uani d . 1 . . O
H10A .389(5) .512(4) .175(2) .071(9) Uiso d . 1 . . H
N11 .7442(3) .1472(2) -.03436(13) .0439(4) Uani d . 1 . . N
O12 .7421(3) .0135(2) .01360(14) .0599(4) Uani d . 1 . . O
O13 .7223(3) .1494(2) -.13030(12) .0661(5) Uani d . 1 . . O
N14 .8900(3) .2497(2) .21725(12) .0368(4) Uani d . 1 . . N
C15 .7373(3) .1714(3) .28089(16) .0436(5) Uani d . 1 . . C
H15A .6553 .0594 .2483 .052 Uiso calc . 1 . . H
H15B .6384 .2465 .2867 .052 Uiso calc . 1 . . H
C16 .8614(4) .1479(3) .38845(19) .0571(6) Uani d . 1 . . C
H16A .9332 .2613 .4226 .068 Uiso calc . 1 . . H
H16B .7629 .0911 .4310 .068 Uiso calc . 1 . . H
O17 1.0168(3) .0456(2) .38198(13) .0600(5) Uani d . 1 . . O
C18 1.1640(4) .1254(3) .32027(18) .0507(5) Uani d . 1 . . C
H18A 1.2689 .0547 .3176 .061 Uiso calc . 1 . . H
H18B 1.2396 .2391 .3528 .061 Uiso calc . 1 . . H
C19 1.0502(3) .1458(3) .21028(16) .0439(5) Uani d . 1 . . C
H19A 1.1520 .2039 .1698 .053 Uiso calc . 1 . . H
H19B .9809 .0322 .1756 .053 Uiso calc . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 .0401(8) .0308(8) .0360(8) .0085(7) .0082(6) .0034(6)
C2 .0368(9) .0372(10) .0414(10) .0095(8) .0093(7) .0093(7)
N3 .0356(8) .0477(9) .0373(8) .0128(7) .0074(6) .0066(7)
C4 .0336(9) .0397(10) .0367(9) .0095(8) .0070(7) .0001(7)
C5 .0334(9) .0326(9) .0367(9) .0074(7) .0095(7) .0025(7)
C6 .0424(10) .0322(9) .0390(9) .0069(8) .0041(7) -.0013(7)
C7 .0452(11) .0330(9) .0373(9) .0101(8) .0052(8) .0014(7)
C8 .0545(12) .0578(13) .0404(11) .0191(10) .0073(9) -.0023(9)
Cl9 .0755(5) .1039(6) .0603(4) .0367(4) .0231(3) -.0085(3)
O10 .0460(8) .0439(8) .0457(8) .0068(6) .0050(6) .0047(6)
N11 .0394(9) .0478(10) .0444(9) .0134(7) .0044(7) -.0064(7)
O12 .0669(11) .0411(9) .0676(10) .0133(8) .0025(8) -.0075(7)
O13 .0807(12) .0767(12) .0430(9) .0301(10) .0046(8) -.0142(8)
N14 .0394(8) .0371(8) .0384(8) .0139(7) .0118(6) .0088(6)
C15 .0424(11) .0421(11) .0521(11) .0132(9) .0179(9) .0140(8)
C16 .0650(14) .0686(15) .0511(12) .0303(12) .0255(11) .0227(11)
O17 .0653(10) .0716(11) .0591(9) .0355(9) .0257(8) .0334(8)
C18 .0454(11) .0594(13) .0528(12) .0207(10) .0115(9) .0172(10)
C19 .0461(11) .0478(11) .0459(10) .0213(9) .0161(8) .0111(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 . 1.358(2) yes
N1 C5 . 1.377(2) yes
N1 C6 . 1.456(2) ?
C2 N3 . 1.303(3) yes
N3 C4 . 1.370(2) yes
C4 C5 . 1.379(3) yes
C4 N11 . 1.421(2) yes
C5 N14 . 1.378(2) yes
C6 C7 . 1.538(3) ?
C7 O10 . 1.407(2) ?
C7 C8 . 1.509(3) ?
C8 Cl9 . 1.787(2) yes
O10 H10A . .88(3) ?
N11 O13 . 1.227(2) ?
N11 O12 . 1.229(2) ?
N14 C15 . 1.458(2) ?
N14 C19 . 1.463(2) ?
C15 C16 . 1.508(3) ?
C16 O17 . 1.427(3) ?
O17 C18 . 1.419(3) ?
C18 C19 . 1.505(3) ?