#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005021.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_2005021
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_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    	'C29 H33 N3'
_chemical_formula_sum    	'C29 H33 N3'
_chemical_formula_weight    	423.58
_symmetry_cell_setting    	trigonal
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, z, x'
'z, x,  y'
'-x, -y, -z'
'-y, -z, -x'
'-z, -x,  -y'
_symmetry_space_group_name_H-M    	'R -3'
_cell_length_a    	11.354(5)
_cell_length_b    	11.354(5)
_cell_length_c    	11.354(5)
_cell_angle_alpha    	107.21(5)
_cell_angle_beta    	107.21(5)
_cell_angle_gamma    	107.21(5)
_cell_volume    	1211.9(9)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.161
_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 0.1900(5) 0.1900(5) 0.1900(5) 0.052(2)
C2 1 0.2519(4) 0.0971(4) 0.1331(4) 0.0590(12)
C3 1 0.4339(4) 0.2781(4) 0.3212(4) 0.0529(12)
C4 1 0.3145(5) 0.3145(5) 0.3145(5) 0.046(2)
C5 1 0.4771(5) 0.1125(5) 0.1635(6) 0.0682(14)
C6 1 0.6230(4) 0.2027(4) 0.2052(5) 0.0616(12)
C7 1 0.7201(5) 0.2474(5) 0.3356(6) 0.0783(15)
C8 1 0.8543(6) 0.3277(6) 0.3730(6) 0.091(2)
C9 1 0.8952(6) 0.3627(6) 0.2807(7) 0.093(2)
C10 1 0.8009(6) 0.3173(5) 0.1519(7) 0.084(2)
C11 1 0.6662(5) 0.2397(5) 0.1141(6) 0.0703(14)
N1 1 0.3947(3) 0.1886(3) 0.1796(3) 0.0541(11)
H21 1 0.2089(33) 0.0559(31) 0.0342(33) 0.044(10)
H22 1 0.2482(37) 0.0249(41) 0.1768(40) 0.071(12)
H31 1 0.5233(38) 0.3605(37) 0.3593(32) 0.055(10)
H32 1 0.4449(28) 0.2262(31) 0.3789(31) 0.036(9)
H51 1 0.4330(34) 0.0504(39) 0.0661(40) 0.067(13)
H52 1 0.4761(46) 0.0578(49) 0.2225(49) 0.109(18)
H7 1 0.6884(43) 0.2275(39) 0.4036(44) 0.074(14)
H8 1 0.9235(53) 0.3705(48) 0.4742(53) 0.103(17)
H9 1 0.9983(62) 0.4192(52) 0.3151(51) 0.121(19)
H10 1 0.8328(54) 0.3444(47) 0.0862(51) 0.115(19)
H11 1 0.5994(38) 0.2074(36) 0.0242(40) 0.055(12)