#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021164.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_4021164
loop_
_publ_author_name
'Murray V. Baker'
'Mark J. Bosnich'
'David H. Brown'
'Lindsay T. Byrne'
'Valerie J. Hesler'
'Brian W. Skelton'
'Allan H. White'
'Charlotte C. Williams'
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ¹H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H24 N4 O2'
_chemical_formula_sum            'C30 H24 N4 O2'
_chemical_formula_weight         472.55
_space_group_IT_number           15
_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                90.00000
_cell_angle_beta                 120.821(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.166(3)
_cell_length_b                   11.716(2)
_cell_length_c                   14.637(2)
_cell_measurement_temperature    130(2)
_cell_volume                     2233.5(7)
_exptl_crystal_density_diffrn    1.405
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021164
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 .5695(2) .6417(3) .0890(2) .0441(15) Uani ? ? 1.00000 ? ?
C11 .67479(18) .6947(2) .1565(2) .0292(10) Uani ? ? 1.00000 ? ?
C12 .73800(18) .6765(2) .2654(2) .0290(10) Uani ? ? 1.00000 ? ?
C13 .8369(2) .7218(3) .3159(2) .0449(14) Uani ? ? 1.00000 ? ?
C14 .8724(2) .7862(3) .2618(3) .0503(16) Uani ? ? 1.00000 ? ?
C15 .8094(2) .8049(2) .1554(3) .0470(15) Uani ? ? 1.00000 ? ?
C16 .7120(2) .7596(2) .1041(3) .0430(14) Uani ? ? 1.00000 ? ?
C2 .2940(2) .6069(3) .1694(3) .0449(15) Uani ? ? 1.00000 ? ?
N21 .49070(15) .6805(2) .11091(16) .0346(10) Uani ? ? 1.00000 ? ?
C22 .43090(18) .6029(2) .12624(19) .0331(11) Uani ? ? 1.00000 ? ?
O22 .43770(14) .49902(17) .12592(15) .0434(10) Uani ? ? 1.00000 ? ?
N23 .36290(15) .66570(18) .14204(16) .0329(10) Uani ? ? 1.00000 ? ?
C24 .37445(18) .7822(2) .12846(18) .0313(11) Uani ? ? 1.00000 ? ?
C25 .3222(2) .8787(2) .1297(2) .0377(12) Uani ? ? 1.00000 ? ?
C26 .3564(2) .9840(3) .1164(2) .0410(13) Uani ? ? 1.00000 ? ?
C27 .4399(2) .9926(3) .1024(2) .0407(13) Uani ? ? 1.00000 ? ?
C28 .4908(2) .8962(3) .0985(2) .0381(13) Uani ? ? 1.00000 ? ?
C29 .45692(18) .7912(2) .11086(18) .0311(11) Uani ? ? 1.00000 ? ?
H1a .579(2) .559(3) .098(3) .060(10) Uiso ? ? 1.00000 ? ?
H1b .552(2) .653(3) .015(3) .066(10) Uiso ? ? 1.00000 ? ?
H13 .876(3) .708(3) .389(3) .065(10) Uiso ? ? 1.00000 ? ?
H14 .935(3) .816(3) .295(3) .064(10) Uiso ? ? 1.00000 ? ?
H15 .838(2) .855(3) .117(2) .061(9) Uiso ? ? 1.00000 ? ?
H16 .666(2) .773(3) .025(3) .053(9) Uiso ? ? 1.00000 ? ?
H2a .232(2) .588(3) .103(3) .054(9) Uiso ? ? 1.00000 ? ?
H2b .335(3) .533(3) .214(3) .076(11) Uiso ? ? 1.00000 ? ?
H25 .262(2) .872(2) .142(2) .042(8) Uiso ? ? 1.00000 ? ?
H26 .324(2) 1.053(3) .120(2) .048(8) Uiso ? ? 1.00000 ? ?
H27 .464(2) 1.063(3) .097(2) .049(9) Uiso ? ? 1.00000 ? ?
H28 .547(2) .898(2) .088(2) .043(8) Uiso ? ? 1.00000 ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C11 . . 1.515(3) ?
C1 N21 . . 1.460(5) ?
C1 H1a . . .98(4) ?
C1 H1b . . .99(4) ?
C11 C12 . . 1.393(3) ?
C11 C16 . . 1.388(5) ?
C12 C13 . . 1.394(4) ?
C12 C2 . '2 655' 1.511(5) ?
C13 C14 . . 1.386(6) ?
C13 H13 . . .93(3) ?
C14 C15 . . 1.364(5) ?
C14 H14 . . .89(3) ?
C15 C16 . . 1.376(4) ?
C15 H15 . . 1.04(4) ?
C16 H16 . . 1.02(3) ?
C2 N23 . . 1.469(5) ?
C2 H2a . . .97(3) ?
C2 H2b . . 1.07(4) ?
N21 C22 . . 1.381(4) ?
N21 C29 . . 1.394(4) ?
C22 O22 . . 1.221(3) ?
C22 N23 . . 1.379(4) ?
N23 C24 . . 1.403(3) ?
C24 C25 . . 1.386(4) ?
C24 C29 . . 1.404(4) ?
C25 C26 . . 1.390(4) ?
C25 H25 . . 1.03(4) ?
C26 C27 . . 1.387(5) ?
C26 H26 . . .95(3) ?
C27 C28 . . 1.385(5) ?
C27 H27 . . .92(3) ?
C28 C29 . . 1.382(4) ?
C28 H28 . . .93(4) ?
