#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101308.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_2101308
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            'C45 H86 Br10 In4 N4 Ni6 O11'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 107.96
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.869
_cell_length_b                   13.198
_cell_length_c                   26.775
_cell_volume                     7687.577
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_[local]_cod_data_source_file    cr0484.cif
_[local]_cod_data_source_block   cr0484c
_cod_original_cell_volume        7687.45
_cod_database_code               2101308
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
In(1) 0.10203(2) 0.65196(2) 0.57764(7)
In(2) 0.11678(2) 0.38402(2) 0.58260(2)
Br(1) 0.17084(4) 0.779710(10) 0.54992(2)
Br(2) 0.19987(4) 0.53021(12) 0.64000(8)
Br(3) 0.08930(4) 0.75828(14) 0.65516(2)
Br(4) 0.20283(4) 0.28534(7) 0.56080(6)
Br(5) 0.10862 0.27350(2) 0.66024(10)
Ni(1) 0.07864(7) 0.50983(12) 0.501240(10)
Ni(2) -0.00680(5) 0.63545 0.49636(6)
Ni(3) 0.01930(10) 0.50656(6) 0.57081(11)
CT(1) 0.0403(14) 0.6144(3) 0.4446(12)
CT(2) 0.0509(9) 0.3886(4) 0.4513(3)
OT(1) 0.0589(4) 0.6648(5) 0.41820(10)
OT(2) 0.0750(4) 0.3383 0.4277
C(1) 0.1550(11) 0.5226(16) 0.4966(7)
C(2) -0.0102(4) 0.7694(12) 0.4910(7)
C(3) 0.03210(10) 0.5108(2) 0.63920(10)
O(1) 0.2012(2) 0.5346(4) 0.4908(2)
O(2) -0.0125 0.8553(2) 0.4871(3)
O(3) 0.0354(6) 0.5110(6) 0.68270(10)
N(1) 0.2251(5) 0.5205(6) 0.8104(4)
N(3) 0.0984(4) 0.0073(2) 0.4007(4)
C(111) 0.2952(8) 0.5248(8) 0.8245(6)
C(112) 0.3196(4) 0.5120(12) 0.7777(4)
C(121) 0.2012(4) 0.4236(2) 0.7794(8)
C(122) 0.2248(4) 0.3253(8) 0.8087(6)
C(131) 0.2106(4) 0.5246(4) 0.8606(4)
C(132) 0.1435(7) 0.5183(5) 0.8556
C(141) 0.1960(12) 0.6083(5) 0.7744(8)
C(142) 0.2122(5) 0.7125(8) 0.7978(4)
C(311) 0.09860(10) 0.0344(9) 0.3467(13)
C(312) 0.0800(5) 0.1375 0.3260(10)
C(321) 0.1090(13) -0.1028(5) 0.4094
C(322) 0.1694(3) -0.14480(10) 0.4088(4)
C(331) 0.0368(10) 0.0370(8) 0.4071(5)
C(332) -0.0184 -0.0145(11) 0.3712
C(341) 0.1474 0.06950(10) 0.4398
C(342) 0.1574(14) 0.0454(4) 0.4959(12)
O(900) 0.0000(2) 0.8688 0.2500(5)
C(900) 0.0000(12) 0.7762 0.2500(4)
C(901) 0.0532(13) 0.7222(6) 0.2853(6)