#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004836.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_2004836
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	1223
_journal_page_last    	1225
_publ_section_title
;
cis-8,10-Di-n-propyllobelidiol Hydrochloride Dihydrate
;
_chemical_formula_iupac    	'C16 H34 N O2 + , Cl - , 2H2 O'
_chemical_formula_moiety    	'C16 H38 Cl N O4'
_chemical_formula_sum    	'C16 H38 Cl N O4'
_chemical_formula_weight    	343.93
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'1/2 + x, y, 1/2 - z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	8.752(2)
_cell_length_b    	27.084(5)
_cell_length_c    	17.973(2)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.00
_cell_angle_gamma    	90.00
_cell_volume    	4260(2)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.072
_cell_measurement_temperature    	295
;
International Tables for X-ray Crystallography (1974, Vol.IV)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl 0.2483(2) 0.30926(5) 0.4073(1) 4.93(5)
Ow1 -0.1835(4) 0.4108(1) 0.1787(2) 6.6(2)
Ow2 -0.1843(4) 0.2082(1) 0.1817(2) 5.9(2)
O1 0.0116(4) 0.4341(1) 0.2887(2) 4.6(1)
O2 0.0134(4) 0.1801(1) 0.2910(2) 4.9(2)
N -0.1017(4) 0.3087(2) 0.4091(2) 3.4(1)
C1 0.011(1) 0.5832(3) 0.3767(5) 11.7(5)
C2 -0.0260(9) 0.5349(3) 0.3383(4) 7.3(3)
C3 -0.0300(8) 0.4912(2) 0.3886(3) 5.7(3)
C4 -0.0890(7) 0.4452(2) 0.3505(3) 4.3(2)
C5 -0.0941(6) 0.4011(2) 0.4031(3) 4.2(2)
C6 -0.1520(6) 0.3543(2) 0.3666(3) 3.8(2)
C7 -0.3266(7) 0.3536(3) 0.3553(3) 4.8(3)
C8 -0.3764(6) 0.3072(3) 0.3144(3) 4.9(2)
C9 -0.3221(7) 0.2614(2) 0.3566(3) 4.8(3)
C10 -0.1480(6) 0.2623(2) 0.3675(3) 3.5(2)
C11 -0.0847(7) 0.2168(2) 0.4053(3) 4.3(2)
C12 -0.0809(7) 0.1711(2) 0.3556(3) 4.7(2)
C13 -0.0186(9) 0.1272(2) 0.3991(4) 6.8(3)
C14 -0.021(1) 0.0810(4) 0.3596(6) 11.7(5)
C15 0.016(2) 0.0378(4) 0.4030(8) 16.6(7)
C16 -0.1490(7) 0.3091(2) 0.4897(3) 5.0(2)
HN 0.0216 0.3091 0.4115 5.9
HO1 -0.0508 0.4300 0.2479 5.9
HO2 -0.0509 0.1883 0.2479 5.9
Hw11 -0.2602 0.4297 0.1716 5.9
Hw21 -0.2030 0.3804 0.1531 5.9
Hw12 -0.2661 0.1886 0.1716 5.9
Hw22 -0.1991 0.2379 0.1531 5.9
H1 0.0211 0.6158 0.3411 5.9
H1' 0.1277 0.5810 0.4057 5.9
H1" -0.0682 0.5920 0.4214 5.9
H2 0.0621 0.5295 0.2936 5.9
H2' -0.1339 0.5405 0.3093 5.9
H3 -0.1047 0.4994 0.4353 5.9
H3' 0.0835 0.4834 0.4099 5.9
H4 -0.2047 0.4508 0.3300 5.9
H5 0.0213 0.3958 0.4243 5.9
H5' -0.1679 0.4110 0.4493 5.9
H6 -0.0989 0.3536 0.3113 5.9
H7 -0.3795 0.3549 0.4098 5.9
H7' -0.3596 0.3858 0.3240 5.9
H8 -0.3281 0.3057 0.2584 5.9
H8' -0.5002 0.3053 0.3095 5.9
H9 -0.3785 0.2590 0.4094 5.9
H9' -0.3528 0.2276 0.3243 5.9
H10 -0.1015 0.2636 0.3106 5.9
H11 0.0316 0.2251 0.4245 5.9
H11' -0.1538 0.2095 0.4549 5.9
H12 -0.1955 0.1618 0.3357 5.9
H13 -0.0896 0.1211 0.4500 5.9
H13' 0.0966 0.1334 0.4174 5.9
H14 -0.1388 0.0771 0.3339 5.9
H14' 0.0556 0.0849 0.3110 5.9
H15 0.0160 0.0027 0.3772 5.9
H15' -0.0622 0.0341 0.4542 5.9
H15" 0.1322 0.0420 0.4313 5.9
H16 -0.1098 0.2751 0.5169 5.9
H16' -0.2724 0.3108 0.4950 5.9
H16" -0.0994 0.3401 0.5189 5.9