#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006530.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_2006530
loop_
_publ_author_name
'Oswald M. Peeters'
'Norbert M. Blaton'
'Camiel J. De Ranter'
_publ_section_title
;
(--)-Galanthaminium Bromide
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1284
_journal_page_last               1286
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C17 H22 N1 O3 1+, Br1 1-'
_chemical_formula_sum            'C17 H22 Br N O3'
_chemical_formula_weight         368.27
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3706(3)
_cell_length_b                   14.3273(7)
_cell_length_c                   15.9318(8)
_cell_measurement_temperature    293
_cell_volume                     1682.40(10)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      1.454
_[local]_cod_chemical_formula_sum_orig 'C17 H22 N1 O3 Br1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006530
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
1/2-X,-Y,1/2+Z
-X,1/2+Y,1/2-Z
1/2+X,1/2-Y,-Z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_type_symbol
Br .05038(6) .36639(3) .04870(2) .0601(2) aniso . . . br
C1 -.0799(5) -.0675(2) .0065(2) .0450(10) aniso . . . C
C2 -.0960(5) -.1630(2) .0192(2) .0450(10) aniso . . . C
C3 -.0093(5) -.2057(2) .0863(2) .0430(10) aniso . . . C
O3 -.0080(4) -.2989(2) .1051(2) .0503(8) aniso . . . O
C3M -.1001(6) -.3593(3) .0485(2) .0650(10) aniso . . . C
C3a .0909(4) -.1486(2) .1388(2) .0389(9) aniso . . . C
C3b .1113(4) -.0540(2) .1257(2) .0379(9) aniso . . . C
O4 .1839(3) -.1807(2) .20810(10) .0465(8) aniso . . . O
C4a .2332(5) -.0971(2) .2558(2) .0460(10) aniso . . . C
C5 .4051(6) -.1157(3) .3036(2) .0590(10) aniso . . . C
C6 .5626(6) -.1360(3) .2461(3) .0650(10) aniso . . . C
O6 .5608(5) -.2305(2) .2153(2) .0810(10) aniso . . . O
C7 .5688(6) -.0681(3) .1740(2) .0570(10) aniso . . . C
C8 .4320(5) -.0154(2) .1507(2) .0450(10) aniso . . . C
C8a .2450(5) -.0176(2) .1907(2) .0385(9) aniso . . . C
C9 .1930(5) .0760(2) .2306(2) .0480(10) aniso . . . C
C10 .1767(5) .1593(2) .1726(2) .0530(10) aniso . . . C
N11 .0230(4) .1555(2) .1107(2) .0492(9) aniso . . . N
C11 -.1585(5) .1443(3) .1504(2) .0560(10) aniso . . . C
C12 .0496(5) .0911(2) .0372(2) .0474(9) aniso . . . C
C12a .0259(4) -.0107(2) .0577(2) .0400(9) aniso . . . C
H1 -.1423(5) -.0404(2) -.0380(2) .056 iso calc C1 R H
H2 -.1654(5) -.1987(2) -.0175(2) .056 iso calc C2 R H
H3M1 -.075(3) -.4230(3) .0630(10) .081 iso calc C3M R H
H3M2 -.059(3) -.3470(10) -.0077(3) .081 iso calc C3M R H
H3M3 -.2283(7) -.3480(10) .0520(10) .081 iso calc C3M R H
H4a .1359(5) -.0829(2) .2958(2) .058 iso calc C4a R H
H5a .3866(6) -.1685(3) .3408(2) .074 iso calc C5 R H
H5b .4339(6) -.0618(3) .3380(2) .074 iso calc C5 R H
H6 .6742(6) -.1278(3) .2787(3) .081 iso calc C6 R H
H6a .463(3) -.2410(10) .193(3) .101 iso calc O6 R H
H7 .6766(6) -.0632(3) .1439(2) .071 iso calc C7 R H
H8 .4509(5) .0260(2) .1066(2) .057 iso calc C8 R H
H9a .0777(5) .0680(2) .2590(2) .060 iso calc C9 R H
H9b .2828(5) .0907(2) .2731(2) .060 iso calc C9 R H
H10a .1625(5) .2149(2) .2066(2) .066 iso calc C10 R H
H10b .2894(5) .1656(2) .1416(2) .066 iso calc C10 R H
H11 .0202(4) .2136(2) .0876(2) .061 iso calc N11 R H
H11a -.2513(5) .155(2) .1091(5) .070 iso calc C11 R H
H11b -.1720(10) .1890(10) .1950(10) .070 iso calc C11 R H
H11c -.1700(10) .0823(6) .1730(10) .070 iso calc C11 R H
H12a .1707(5) .1005(2) .0148(2) .059 iso calc C12 R H
H12b -.0362(5) .1079(2) -.0064(2) .059 iso calc C12 R H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br .0677(3) .0471(2) .0656(3) .0050(2) .0135(2) .0132(2)
C1 .047(2) .049(2) .038(2) .004(2) -.007(2) .0000(10)
C2 .044(2) .045(2) .045(2) -.0010(10) -.0060(10) -.0080(10)
C3 .045(2) .037(2) .046(2) -.0020(10) .002(2) -.0040(10)
O3 .058(2) .0340(10) .0580(10) -.0060(10) -.0070(10) -.0040(10)
C3M .081(3) .042(2) .071(2) -.011(2) -.014(2) -.008(2)
C3a .040(2) .040(2) .0370(10) .0020(10) -.0020(10) .0020(10)
C3b .041(2) .038(2) .035(2) -.0010(10) .0030(10) .0000(10)
O4 .057(2) .0370(10) .0450(10) -.0080(10) -.0090(10) .0040(10)
C4a .057(2) .043(2) .038(2) -.010(2) -.004(2) .0000(10)
C5 .078(3) .049(2) .050(2) -.013(2) -.022(2) .007(2)
C6 .064(2) .051(2) .080(3) .001(2) -.030(2) .004(2)
O6 .077(2) .052(2) .113(3) .013(2) -.032(2) -.005(2)
C7 .047(2) .056(2) .067(2) -.003(2) -.004(2) -.004(2)
C8 .047(2) .047(2) .043(2) -.007(2) .002(2) .0010(10)
C8a .045(2) .035(2) .036(2) -.004(2) -.0030(10) .0020(10)
C9 .057(2) .042(2) .044(2) -.001(2) -.007(2) -.0060(10)
C10 .058(2) .036(2) .065(2) -.005(2) -.013(2) -.003(2)
N11 .056(2) .0340(10) .057(2) .0020(10) -.0080(10) .0020(10)
C11 .056(2) .050(2) .062(2) .006(2) .000(2) -.012(2)
C12 .055(2) .040(2) .047(2) .002(2) -.003(2) .0040(10)
C12a .040(2) .039(2) .041(2) .0050(10) .0010(10) -.0010(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.389(5) no
C1 C12a 1.392(5) no
C1 H1 .930 no
C2 C3 1.387(5) no
C2 H2 .930 no
C3 O3 1.369(4) no
C3 C3a 1.383(4) no
O3 C3M 1.422(5) no
C3M H3M1 .960 no
C3M H3M2 .960 no
C3M H3M3 .960 no
C3a C3b 1.381(5) no
C3a O4 1.379(4) no
C3b C8a 1.522(5) no
C3b C12a 1.397(4) no
O4 C4a 1.466(4) no
C4a C5 1.503(5) no
C4a C8a 1.543(4) no
C4a H4a .980 no
C5 C6 1.507(6) no
C5 H5a .970 no
C5 H5b .970 no
C6 O6 1.439(5) no
C6 C7 1.507(6) no
C6 H6 .980 no
O6 H6a .820 no
C7 C8 1.314(5) no
C7 H7 .930 no
C8 C8a 1.519(5) no
C8 H8 .930 no
C8a C9 1.532(5) no
C9 C10 1.514(5) no
C9 H9a .970 no
C9 H9b .970 no
C10 N11 1.503(5) no
C10 H10a .970 no
C10 H10b .970 no
N11 C11 1.489(5) no
N11 C12 1.503(4) no
N11 H11 .910 no
C11 H11a .960 no
C11 H11b .960 no
C11 H11c .960 no
C12 C12a 1.505(5) no
C12 H12a .970 no
C12 H12b .970 no