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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005601.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_2005601
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2822
_journal_page_last 	2826
_publ_section_title 	
;
17\b-Isopropylsparteine and 17\b-Isopropyllupanine Perchlorates
;
_chemical_formula_iupac 	'C18 H34 N2 2+ , 2Cl O4 -'
_chemical_formula_moiety 	'C18 H34 N2 (Cl O4 )2'
_chemical_formula_sum 	'C18 H34 Cl2 N2 O8'
_chemical_formula_weight 	477.37
_symmetry_cell_setting 	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
_symmetry_space_group_name_H-M 	'P 21 21 21'
_cell_length_a 	10.362(2)
_cell_length_b 	14.463(2)
_cell_length_c 	15.209(2)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.00
_cell_angle_gamma 	90.00
_cell_volume 	2279.3(6)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.391
_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
 Cl1 1 -0.0059(2) -0.37715(15) 0.39793(11) 0.0747(6)
 O1 1 0.1083(7) -0.3912(8) 0.3517(5) 0.155(4)
 O2 1 0.0106(7) -0.3912(4) 0.4900(3) 0.097(2)
 O3 1 -0.1025(7) -0.4396(4) 0.3665(4) 0.097(2)
 O4 1 -0.0493(7) -0.2834(4) 0.3827(4) 0.108(2)
 Cl2 1 0.0961(2) 0.14548(12) 0.65992(10) 0.0729(6)
 O5 1 0.0193(9) 0.1264(5) 0.5858(4) 0.133(3)
 O6 1 0.0832(11) 0.0802(7) 0.7245(6) 0.166(4)
 O7 1 0.2185(11) 0.1434(11) 0.6267(7) 0.212(6)
 O8 1 0.0601(16) 0.2299(6) 0.6874(6) 0.211(6)
 N1 1 0.1841(6) 0.1004(5) 0.4195(4) 0.069(2)
 H11 1 0.1425(56) 0.1054(37) 0.4646(40) 0.041(16)
 C2 1 0.2661(12) 0.1848(7) 0.4161(7) 0.117(4)
 H2A 1 0.3297(12) 0.1818(7) 0.4628(7) 0.141
 H2B 1 0.3119(12) 0.1862(7) 0.3605(7) 0.141
 C3 1 0.1907(13) 0.2713(6) 0.4256(7) 0.118(4)
 H3A 1 0.2481(13) 0.3239(6) 0.4190(7) 0.142
 H3B 1 0.1537(13) 0.2738(6) 0.4841(7) 0.142
 C4 1 0.0833(13) 0.2780(6) 0.3580(6) 0.112(3)
 H4A 1 0.0311(13) 0.3324(6) 0.3695(6) 0.134
 H4B 1 0.1200(13) 0.2840(6) 0.2996(6) 0.134
 C5 1 0.0000(11) 0.1923(5) 0.3626(5) 0.086(2)
 H5A 1 -0.0650(11) 0.1949(5) 0.3168(5) 0.104
 H5B 1 -0.0440(11) 0.1905(5) 0.4188(5) 0.104
 C6 1 0.0801(8) 0.1044(5) 0.3515(4) 0.067(2)
 H6 1 0.1248(8) 0.1112(5) 0.2951(4) 0.080
 C7 1 0.0034(7) 0.0154(4) 0.3443(3) 0.0540(14)
 H7 1 -0.0496(7) 0.0211(4) 0.2912(3) 0.065
 C8 1 0.0926(7) -0.0666(4) 0.3293(4) 0.063(2)
 H8A 1 0.0432(7) -0.1231(4) 0.3225(4) 0.076
 H8B 1 0.1444(7) -0.0574(4) 0.2769(4) 0.076
 C9 1 0.1778(6) -0.0717(5) 0.4103(5) 0.065(2)
 H9 1 0.2351(6) -0.1251(5) 0.4036(5) 0.077
 C10 1 0.2626(7) 0.0156(6) 0.4160(6) 0.081(2)
 H10A 1 0.3162(7) 0.0121(6) 0.4681(6) 0.097
 H10B 1 0.3190(7) 0.0181(6) 0.3651(6) 0.097
 C11 1 0.0993(7) -0.0854(4) 0.4951(4) 0.058(2)
 H11A 1 0.1159(7) -0.0319(4) 0.5331(4) 0.069
 C12 1 0.1357(7) -0.1702(5) 0.5457(5) 0.076(2)
 H12A 1 0.2269(7) -0.1675(5) 0.5598(5) 0.091
 H12B 1 0.1214(7) -0.2241(5) 0.5091(5) 0.091
 C13 1 0.0582(9) -0.1808(7) 0.6312(5) 0.092(3)
 H13A 1 0.0813(9) -0.2384(7) 0.6597(5) 0.111
 H13B 1 0.0793(9) -0.1305(7) 0.6709(5) 0.111
 C14 1 -0.0816(8) -0.1799(5) 0.6126(5) 0.073(2)
 H14A 1 -0.1292(8) -0.1807(5) 0.6675(5) 0.088
 H14B 1 -0.1046(8) -0.2350(5) 0.5797(5) 0.088
 C15 1 -0.1186(8) -0.0953(5) 0.5604(5) 0.073(2)
 H15A 1 -0.2101(8) -0.0977(5) 0.5473(5) 0.088
 H15B 1 -0.1031(8) -0.0406(5) 0.5959(5) 0.088
 N16 1 -0.0442(5) -0.0871(4) 0.4757(4) 0.0513(13)
 H161 1 -0.0429(53) -0.1344(41) 0.4490(36) 0.038(16)
 C17 1 -0.0912(6) -0.0055(4) 0.4211(4) 0.0526(14)
 H17 1 -0.0905(6) 0.0488(4) 0.4598(4) 0.063
 C18 1 -0.2310(7) -0.0194(5) 0.3911(5) 0.068(2)
 H18 1 -0.2814(7) -0.0352(5) 0.4435(5) 0.082
 C19 1 -0.2891(9) 0.0684(5) 0.3533(7) 0.091(3)
 H19A 1 -0.2783(9) 0.1181(5) 0.3945(7) 0.136
 H19B 1 -0.3794(9) 0.0589(5) 0.3424(7) 0.136
 H19C 1 -0.2465(9) 0.0836(5) 0.2992(7) 0.136
 C20 1 -0.2491(9) -0.0971(5) 0.3262(8) 0.102(3)
 H20A 1 -0.2127(9) -0.1529(5) 0.3498(8) 0.153
 H20B 1 -0.2065(9) -0.0818(5) 0.2721(8) 0.153
 H20C 1 -0.3395(9) -0.1060(5) 0.3155(8) 0.153