#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005023.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_2005023
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1539
_journal_page_last    	1543
_publ_section_title
;
Comparison of the Geometries of
3,7,10-Tribenzyl-3,7,10-triaza[3.3.3]propellane, (1),
7,10-Dibenzyl-3-p-tolyl-3,7,10-triaza[3.3.3]propellane, (2),
and 7,10-Dibenzyl-3-oxa-7,10-diaza[3.3.3]-propellane, (3)
;
_chemical_formula_moiety    	'C22 H26 N2 O1'
_chemical_formula_sum            'C22 H26 N2 O'
_[local]_cod_chemical_formula_sum_orig 'C22 H26 N2 O1'
_chemical_formula_weight    	334.45
_symmetry_cell_setting    	orthorhombic
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_[local]_cod_cif_authors_sg_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, y, -z+1/2'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
_cell_length_a    	35.656(20)
_cell_length_b    	9.652(5)
_cell_length_c    	11.018(6)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	3791.9(36)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.172
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 1 0.11402(14) 0.0429(5) 0.2715(4) 0.0511(14)
C2 1 0.0749(2) 0.0127(6) 0.3187(6) 0.057(2)
C3 1 0.1050(2) -0.1946(7) 0.3330(7) 0.061(2)
C4 1 0.13447(15) -0.0986(5) 0.2833(4) 0.0514(14)
C5 1 0.1663(2) -0.0702(7) 0.3723(5) 0.055(2)
C6 1 0.1367(2) 0.1418(7) 0.3513(7) 0.070(2)
C7 1 0.1154(2) 0.0757(10) 0.1361(6) 0.079(2)
C8 1 0.1476(2) -0.1284(10) 0.1538(6) 0.084(2)
C9 1 0.0367(2) -0.1941(8) 0.3478(7) 0.068(2)
C10 1 0.0004(2) -0.1492(6) 0.2890(5) 0.057(2)
C11 1 -.0305(2) -0.1103(7) 0.3562(6) 0.071(2)
C12 1 -.0638(2) -0.0721(7) 0.3028(7) 0.074(2)
C13 1 -.0671(2) -0.0712(6) 0.1796(6) 0.064(2)
C14 1 -.0366(2) -0.1086(7) 0.1107(6) 0.074(2)
C15 1 -.0031(2) -0.1472(7) 0.1647(6) 0.069(2)
C16 1 0.1840(2) 0.1173(7) 0.5102(6) 0.063(2)
C17 1 0.19892(13) 0.0272(6) 0.6096(5) 0.0476(14)
C18 1 0.1801(2) 0.0156(7) 0.7172(6) 0.066(2)
C19 1 0.1929(2) -0.0675(8) 0.8099(6) 0.078(2)
C20 1 0.2252(2) -0.1417(8) 0.7965(7) 0.083(2)
C21 1 0.2457(2) -0.1280(7) 0.6909(7) 0.079(2)
C22 1 0.2318(2) -0.0442(8) 0.5972(7) 0.076(2)
N1 1 0.06974(12) -0.1341(5) 0.2907(4) 0.0552(12)
N2 1 0.15356(12) 0.0494(4) 0.4413(4) 0.0535(12)
O1 1 0.14755(13) 0.0023(6) 0.0922(4) 0.103(2)
H2A 1 0.0713(15) 0.0389(58) 0.4216(54) 0.102(20)
H2B 1 0.0567(11) 0.0482(43) 0.2840(36) 0.029(13)
H31 1 0.1064(10) -0.2820(42) 0.3062(33) 0.020(11)
H32 1 0.1060(14) -0.2041(54) 0.4310(54) 0.088(20)
H51 1 0.1729(12) -0.1552(51) 0.4198(41) 0.060(16)
H52 1 0.1877(12) -0.0425(43) 0.3270(37) 0.037(13)
H61 1 0.1546(11) 0.1780(41) 0.3001(37) 0.033(14)
H62 1 0.1213(17) 0.2083(66) 0.3956(59) 0.110(26)
H71 1 0.0945(15) 0.0341(55) 0.0882(48) 0.078(19)
H72 1 0.1183(17) 0.1926(76) 0.1212(61) 0.134(28)
H81 1 0.1731(18) -0.1625(63) 0.1407(55) 0.106(24)
H82 1 0.1280(13) -0.1760(46) 0.1211(40) 0.042(16)
H91 1 0.0351(14) -0.1684(51) 0.4339(47) 0.068(18)
H92 1 0.0394(15) -0.2904(60) 0.3350(47) 0.077(20)
H11 1 -.0287(12) -0.1131(49) 0.4352(44) 0.053(17)
H12 1 -.0875(18) -0.0466(66) 0.3573(57) 0.119(24)
H13 1 -.0910(15) -0.0500(55) 0.1346(48) 0.083(19)
H14 1 -.0393(13) -0.1150(50) 0.0159(46) 0.070(16)
H15 1 0.0190(16) -0.1717(65) 0.1143(57) 0.110(24)
H161 1 0.1735(11) 0.2173(48) 0.5344(37) 0.049(14)
H162 1 0.2039(15) 0.1520(56) 0.4456(48) 0.087(20)
H18 1 0.1569(14) 0.0655(47) 0.7175(41) 0.055(15)
H19 1 0.1774(18) -0.0744(66) 0.8894(64) 0.126(26)
H20 1 0.2392(18) -0.1988(69) 0.8598(60) 0.133(28)
H21 1 0.2699(15) -0.1789(53) 0.6710(47) 0.081(19)
H22 1 0.2428(14) -0.0355(51) 0.5311(40) 0.052(18)
_cod_database_code 2005023