#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101312
loop_
_publ_author_name
'Marsh, R. E.'
'Bernal, I.'
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H10 Cl2 N3 Ni O14'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.735(6)
_cell_length_b                   11.124(3)
_cell_length_c                   11.461(3)
_cell_volume                     3281.0(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_[local]_cod_data_source_file    cr0484.cif
_[local]_cod_data_source_block   cr0484g
_[local]_cod_chemical_formula_sum_orig 'C6 H10 Cl2 N3 Ni1 O14'
_cod_original_cell_volume        3281
_cod_database_code               2101312
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni(1) .3727(2) .2500 .8585(5) .0215(1)
Ni(1') .1778(2) .2500 .0013(5) .208(1)
O(1) .32130(10) .1227(2) .7781(2) .385(6)
N(1) .4323(2) .2500 .7313(3) .291(9)
N(2) .41380(10) .1044(3) .9227(2) .282(6)
N(3) .3389(2) .2500 1.0258(3) .254(8)
C(1) .4636(2) .1384(3) .7472(4) .402(9)
C(2) .46650(10) .1005(3) .8728(4) .390(9)
C(3) .4106(2) .1014(4) 1.0510(3) .368(8)
C(4) .3560(2) .1375(4) 1.0853(3) .370(8)
O(1') .23200(10) .1286(2) .0709(2) .290(5)
N(1') .2022(2) .2500 -.1765(4) .267(9)
N(2') .13380(10) .1032(3) -.0525(2) .285(6)
N(3') .1268(2) .2500 .1437(3) .270(9)
C(1') .1820(2) .1364(3) -.2303(3) .346(8)
C(2') .1305(2) .1008(3) -.1797(3) .369(9)
C(3') .08490(10) .1009(3) .0123(3) .368(8)
C(4') .09540(10) .1376(3) .1375(3) .363(8)
C(10) .24690(10) .1840(3) .3734(3) .277(8)
C(12) .27310(10) .1845(3) .4860(3) .262(8)
O(10) .23180(10) .1046(2) .3041(2) .400(7)
O(12) .28920(10) .1057(2) .5553(2) .384(7)
C1(1) .59700(10) .2500 1.03330(10) .411(3)
O(3) .5848(2) .2500 .9134(4) .0720(17)
O(4) .5496(2) .2500 1.0957(5) .1301(29)
O(5) .6273(2) .1491(3) 1.0645(4) .0972(14)
C1(1') .43760(10) .2500 .39030(10) .0560(4)
O(3')b .3883(6) .2500 .414(2) .2268(102)
O(4')b .4518(7) .1502(12) .3220(12) .1284(35)
O(5')b .4707(6) .2500 .4845(10) .0822(39)
O(3")c .3943(11) .183(3) .478(2) 6.0*
O(4")c .4585(18) .133(4) .309(4) 6.0*
O(5")c .4713(13) .301(4) .468(3) 6.0*
O(6")c .4051(10) .316(2) .337(2) 6.0*
H(N1) .4203 .2500 .6624 2.5
H(N2) .4002 .0388 .9005 2.5
H(N3) .3060 .2500 1.0252 2.5
H(N'1) .2350 .2500 -.1859 2.5
H(N'2) .1479 .0365 -.0360 2.5
H(N'3) .1422 .2500 .2092 2.5
H(1a) .4980 .1531 .7196 3.5
H(1b) .4484 .0756 .7030 3.5
H(2a) .4798 .0210 .8779 3.5
H(2b) .4886 .1537 .9148 3.5
H(3a) .4351 .1559 1.0836 3.5
H(3b) .4178 .0224 1.0784 3.5
H(4a) .3329 .0748 1.0655 3.5
H(4b) .3552 .1507 1.1675 3.5
H(1'a) .2063 .0744 -.2180 3.5
H(1'b) .1778 .1498 -.3122 3.5
H(2'a) .1043 .1552 -.2052 3.5
H(2'b) .1220 .0218 -.2049 3.5
H(3'a) .0708 .0223 .0106 3.5
H(3'b) .0610 .1557 -.0223 3.5
H(4') .0629 .1512 .1755 3.5
H(4'b) .1134 .0750 .1758 3.5
H(O1a) .3139 .1270 .7148 4.0
H(O1b) .3089 .0686 .8052 4.0
H(O'1a) .2369 .1334 .1355 4.0
H(O'1b) .2290 .0640 .0538 4.0