#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010570.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_2010570
loop_
_publ_author_name
'Yuan, Yi'
'Zhou, Haibing'
'Jiang, Zhonlin'
'Yan, Jiaming'
'Xie, Rugang'
_publ_section_title
;
A new tribridged imidazolium cyclophane
;
_journal_data_validation_number  IUC9900198
_journal_name_full               'Acta Crystallographica, Section C'
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C33 H39 N6 3+, 3Br 1-, 2H2 O'
_chemical_formula_sum            'C33 H43 Br3 N6 O2'
_chemical_formula_weight         795.46
_chemical_melting_point_gt       573
_chemical_name_common            none
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.855(2)
_cell_length_b                   17.306(3)
_cell_length_c                   10.607(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1648.9(5)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.602
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'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
_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
Br1 .60411(4) -.04704(2) .27542(4) .03738(14) Uani d . 1 . . Br
Br2 .68478(8) .2500 .34559(7) .0586(2) Uani d S 1 . . Br
N1 .3727(3) .18781(15) .0343(3) .0246(6) Uani d . 1 . . N
N2 .0796(3) .18738(16) .4093(3) .0294(7) Uani d . 1 . . N
N3 -.2540(3) .18748(15) -.2009(3) .0266(7) Uani d . 1 . . N
C1 .4272(3) .21116(18) -.0585(3) .0289(8) Uani d . 1 . . C
H1 .4585 .1793 -.1119 .035 Uiso calc R 1 . . H
C2 .3421(5) .2500 .0904(5) .0282(12) Uani d S 1 . . C
H2 .3052 .2500 .1582 .034 Uiso calc SR 1 . . H
C3 .3499(4) .10763(18) .0691(4) .0285(9) Uani d . 1 . . C
H3A .4301 .0928 .1561 .034 Uiso calc R 1 . . H
H3B .3507 .0728 -.0022 .034 Uiso calc R 1 . . H
C4 .1563(4) .2112(2) .5422(4) .0477(11) Uani d . 1 . . C
H4 .2007 .1795 .6192 .057 Uiso calc R 1 . . H
C5 .0334(6) .2500 .3306(5) .0332(13) Uani d S 1 . . C
H5 -.0224 .2500 .2354 .040 Uiso calc SR 1 . . H
C6 .0517(4) .10673(18) .3586(4) .0334(9) Uani d . 1 . . C
H6A -.0453 .0902 .3513 .040 Uiso calc R 1 . . H
H6B .1262 .0730 .4238 .040 Uiso calc R 1 . . H
C7 -.3782(4) .2114(2) -.3113(3) .0414(10) Uani d . 1 . . C
H7 -.4500 .1797 -.3751 .050 Uiso calc R 1 . . H
C8 -.1814(6) .2500 -.1362(5) .0328(13) Uani d S 1 . . C
H8 -.0928 .2500 -.0571 .039 Uiso calc SR 1 . . H
C9 -.2092(4) .10568(18) -.1630(4) .0295(9) Uani d . 1 . . C
H9A -.1926 .0807 -.2373 .035 Uiso calc R 1 . . H
H9B -.2885 .0783 -.1502 .035 Uiso calc R 1 . . H
C10 .2014(4) .10158(17) .0810(4) .0231(8) Uani d . 1 . . C
C11 .1973(4) .10027(18) .2113(4) .0249(8) Uani d . 1 . . C
C12 .0575(4) .10082(17) .2187(4) .0252(8) Uani d . 1 . . C
C13 -.0758(4) .10057(17) .0980(4) .0258(8) Uani d . 1 . . C
C14 -.0678(4) .10195(17) -.0305(4) .0258(8) Uani d . 1 . . C
C15 .0699(4) .10317(17) -.0407(3) .0246(8) Uani d . 1 . . C
C16 .0764(4) .1110(2) -.1794(4) .0380(10) Uani d . 1 . . C
H16A .0599 .1639 -.2088 .046 Uiso calc R 1 . . H
H16B .0009 .0791 -.2457 .046 Uiso calc R 1 . . H
H16C .1725 .0948 -.1722 .046 Uiso calc R 1 . . H
C17 .3393(4) .1013(2) .3419(4) .0405(10) Uani d . 1 . . C
H17A .3919 .0536 .3499 .049 Uiso calc R 1 . . H
H17B .3157 .1075 .4206 .049 Uiso calc R 1 . . H
H17C .4007 .1436 .3382 .049 Uiso calc R 1 . . H
C18 -.2246(4) .1027(2) .1085(4) .0411(10) Uani d . 1 . . C
H18A -.2336 .0582 .1585 .049 Uiso calc R 1 . . H
H18B -.3035 .1026 .0173 .049 Uiso calc R 1 . . H
H18C -.2308 .1488 .1563 .049 Uiso calc R 1 . . H
O .7795(5) .0838(3) .5175(4) .0864(12) Uani d D 1 . . O
H1A .727(6) .050(2) .456(5) .12(2) Uiso d D 1 . . H
H1B .749(6) .1280(15) .490(5) .11(2) Uiso d D 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
Br1 .0415(2) .0325(2) .0391(2) .0034(2) .01750(18) -.0009(2)
Br2 .0587(5) .0560(4) .0591(5) .000 .0222(4) .000
N1 .0242(15) .0233(15) .0270(16) .0021(13) .0112(13) -.0005(13)
N2 .0365(17) .0279(16) .0287(16) .0022(14) .0183(15) .0015(14)
N3 .0247(16) .0249(15) .0254(16) -.0004(14) .0054(14) -.0010(14)
C1 .0297(19) .0325(18) .0298(19) -.0001(16) .0175(17) -.0006(16)
C2 .030(3) .030(3) .028(3) .000 .016(3) .000
C3 .033(2) .0192(17) .032(2) .0037(16) .0124(18) .0017(16)
C4 .075(3) .044(2) .018(2) .002(2) .014(2) .0042(18)
C5 .046(4) .026(3) .026(3) .000 .013(3) .000
C6 .041(2) .0252(19) .036(2) -.0013(17) .017(2) .0021(17)
C7 .035(2) .037(2) .029(2) -.0045(18) -.0104(18) -.0018(17)
C8 .029(3) .026(3) .032(3) .000 .002(3) .000
C9 .031(2) .0199(18) .034(2) -.0016(16) .0095(18) -.0030(16)
C10 .0250(19) .0159(16) .031(2) .0018(14) .0143(17) .0039(15)
C11 .025(2) .0186(18) .029(2) .0029(15) .0101(17) .0042(15)
C12 .035(2) .0170(17) .027(2) .0011(15) .0156(17) .0025(15)
C13 .030(2) .0142(17) .035(2) .0018(15) .0145(18) .0039(15)
C14 .031(2) .0134(16) .029(2) -.0004(15) .0082(17) -.0004(15)
C15 .028(2) .0164(17) .027(2) -.0001(15) .0102(17) .0009(15)
C16 .037(2) .042(2) .033(2) -.0016(19) .0123(19) .0013(19)
C17 .036(2) .051(2) .033(2) .004(2) .0123(19) .0009(19)
C18 .032(2) .050(2) .043(2) .0026(19) .017(2) .001(2)
O .110(3) .064(2) .049(2) -.007(3) -.004(2) -.004(2)
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 . 1.323(4) ?
N1 C1 . 1.362(4) ?
N1 C3 . 1.477(4) ?
N2 C5 . 1.329(4) ?
N2 C4 . 1.361(4) ?
N2 C6 . 1.480(4) ?
N3 C8 . 1.323(4) ?
N3 C7 . 1.365(4) ?
N3 C9 . 1.488(4) ?
C1 C1 4_565 1.344(6) ?
C2 N1 4_565 1.323(4) ?
C3 C10 . 1.524(5) ?
C4 C4 4_565 1.343(7) ?
C5 N2 4_565 1.329(4) ?
C6 C12 . 1.511(5) ?
C7 C7 4_565 1.335(7) ?
C8 N3 4_565 1.323(4) ?
C9 C14 . 1.520(5) ?
C10 C11 . 1.400(4) ?
C10 C15 . 1.404(4) ?
C11 C12 . 1.412(5) ?
C11 C17 . 1.511(5) ?
C12 C13 . 1.408(5) ?
C13 C14 . 1.397(5) ?
C13 C18 . 1.516(5) ?
C14 C15 . 1.404(5) ?
C15 C16 . 1.505(5) ?