#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005022.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_2005022
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_chemical_formula_sum    	'C29 H33 N3'
_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_weight    	423.58
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	13.283(7)
_cell_length_b    	11.748(6)
_cell_length_c    	8.533(4)
_cell_angle_alpha    	103.94(5)
_cell_angle_beta    	96.87(5)
_cell_angle_gamma    	104.87(5)
_cell_volume    	1225.5(11)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.148
_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 0.8079(2) -0.0456(3) 0.4148(4) 0.0460(9)
C2 1 0.8458(3) 0.0801(4) 0.5432(5) 0.0527(10)
C3 1 0.6670(3) -0.0003(4) 0.5548(5) 0.0558(10)
C4 1 0.6880(2) -0.0979(3) 0.4209(4) 0.0492(9)
C5 1 0.6294(3) -0.1136(4) 0.2487(4) 0.0555(10)
C6 1 0.8062(3) -0.0375(4) 0.2384(4) 0.0571(10)
C7 1 0.6818(3) -0.2196(4) 0.4608(5) 0.0573(10)
C8 1 0.8585(3) -0.1401(4) 0.4586(5) 0.0545(10)
C9 1 0.7550(3) 0.2216(4) 0.6840(4) 0.0543(10)
C10 1 0.8436(4) 0.3234(4) 0.7237(5) 0.0671(12)
C11 1 0.8516(4) 0.4304(4) 0.8413(5) 0.0748(13)
C12 1 0.7719(4) 0.4410(4) 0.9278(5) 0.0723(12)
C13 1 0.6839(4) 0.3415(5) 0.8879(6) 0.0840(15)
C14 1 0.6737(3) 0.2330(4) 0.7689(5) 0.0737(13)
C15 1 0.7850(8) 0.5555(7) 1.0672(9) 0.106(2)
C16 1 0.6772(3) -0.1077(4) -0.0162(5) 0.0635(11)
C17 1 0.5794(3) -0.2013(4) -0.1252(4) 0.0603(10)
C18 1 0.4979(3) -0.1644(5) -0.1928(5) 0.0721(12)
C19 1 0.4110(4) -0.2459(7) -0.3016(7) 0.098(2)
C20 1 0.4033(5) -0.3657(8) -0.3447(8) 0.119(2)
C21 1 0.4802(6) -0.4092(6) -0.2804(8) 0.110(2)
C22 1 0.5699(4) -0.3253(5) -0.1675(6) 0.0829(14)
C23 1 0.8065(4) -0.3102(4) 0.5803(6) 0.0690(12)
C24 1 0.9142(3) -0.2855(4) 0.6863(5) 0.0632(11)
C25 1 0.9847(4) -0.3445(4) 0.6291(7) 0.0758(13)
C26 1 1.0811(5) -0.3253(6) 0.7289(10) 0.097(2)
C27 1 1.1060(5) -0.2496(6) 0.8833(10) 0.101(2)
C28 1 1.0383(5) -0.1885(6) 0.9416(7) 0.104(2)
C29 1 0.9422(4) -0.2073(5) 0.8429(6) 0.0863(14)
N1 1 0.7477(2) 0.1134(3) 0.5636(3) 0.0529(8)
N2 1 0.7067(2) -0.1289(3) 0.1427(3) 0.0545(8)
N3 1 0.7880(2) -0.1973(3) 0.5561(3) 0.0547(8)
H2A 1 0.8915(28) 0.1366(33) 0.5067(44) 0.069(12)
H2B 1 0.8839(23) 0.0700(26) 0.6546(39) 0.053(9)
H31 1 0.6741(23) -0.0179(28) 0.6576(41) 0.053(10)
H32 1 0.5893(26) 0.0067(27) 0.5182(36) 0.059(9)
H51 1 0.6042(23) -0.0336(29) 0.2506(36) 0.054(9)
H52 1 0.5659(25) -0.1901(30) 0.2070(38) 0.057(10)
H61 1 0.8652(25) -0.0586(27) 0.1937(37) 0.053(10)
H62 1 0.8068(25) 0.0523(34) 0.2382(41) 0.070(11)
H71 1 0.6635(23) -0.2938(29) 0.3496(42) 0.060(10)
H72 1 0.6315(25) -0.2343(28) 0.5260(39) 0.054(10)
H81 1 0.9328(24) -0.0961(26) 0.5281(36) 0.047(9)
H82 1 0.8647(23) -0.2035(27) 0.3492(40) 0.054(9)
H10 1 0.8973(29) 0.3179(33) 0.6700(46) 0.073(13)
H11 1 0.9175(30) 0.4959(36) 0.8713(46) 0.084(14)
H13 1 0.6293(32) 0.3433(35) 0.9404(49) 0.084(15)
H14 1 0.6098(31) 0.1620(35) 0.7341(47) 0.089(14)
H151 1 0.7248(48) 0.5521(58) 1.0965(80) 0.161(34)
H152 1 0.8080(51) 0.6255(63) 1.0232(81) 0.185(33)
H153 1 0.8396(47) 0.5700(54) 1.1416(76) 0.151(30)
H161 1 0.6713(26) -0.0153(33) 0.0026(40) 0.070(11)
H162 1 0.7380(28) -0.1114(30) -0.0756(43) 0.072(12)
H18 1 0.5117(27) -0.0723(34) -0.1515(43) 0.069(12)
H19 1 0.3490(47) -0.2108(53) -0.3527(75) 0.182(25)
H20 1 0.3406(42) -0.4231(47) -0.4255(65) 0.135(20)
H21 1 0.4933(35) -0.4846(44) -0.2955(55) 0.103(18)
H22 1 0.6313(34) -0.3479(38) -0.1169(52) 0.104(16)
H231 1 0.7491(30) -0.3453(34) 0.6353(47) 0.084(14)
H232 1 0.8052(24) -0.3746(30) 0.4685(43) 0.061(10)
H25 1 0.9652(32) -0.4058(39) 0.5097(56) 0.106(16)
H26 1 1.1291(43) -0.3661(47) 0.6756(65) 0.142(23)
H27 1 1.1755(38) -0.2369(40) 0.9481(57) 0.115(17)
H28 1 1.0604(39) -0.1236(46) 1.0520(67) 0.135(20)
H29 1 0.8943(33) -0.1572(39) 0.8810(52) 0.105(16)
_cod_database_code 2005022