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#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/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_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H10 Cl2 N3 Ni O14'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484g
_cod_original_cell_volume        3281
_cod_original_formula_sum        'C6 H10 Cl2 N3 Ni1 O14'
_cod_database_code               2101312
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
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
