#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005052.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_2005052
_publ_section_title
;
(S)-1,10-Dimethoxy-2,9-dihydroxyaporphinium Chloride (Boldine Hydrochloride),
C~19~H~22~NO~4~^+^.Cl^-^
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1581
_journal_page_last               1583
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C19 H22 N O4, Cl'
_chemical_formula_sum            'C19 H22 Cl N O4'
_chemical_formula_weight         363.8
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.556(2)
_cell_length_b                   11.587(2)
_cell_length_c                   20.255(4)
_cell_measurement_temperature    298
_cell_volume                     1773.5(9)
_exptl_crystal_density_diffrn    1.363
_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               2005052
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl .35740(10) .36450(10) .14440(10) .0540(10)
N6 -0.5508(3) .0906(2) .30420(10) .0450(10)
O1 -0.6056(3) .4487(2) .59620(10) .0570(10)
O2 -0.4115(3) .6177(2) .53890(10) .0580(10)
O3 -.0265(2) .47960(10) .37060(10) .0450(10)
O4 .1496(2) .3894(2) .26910(10) .0620(10)
C1 -0.1039(3) .3898(2) .33590(10) .0370(10)
C2 -.0151(3) .3466(2) .28040(10) .0430(10)
C3 -.0945(3) .2650(2) .24110(10) .0450(10)
C3a -0.2616(3) .2218(2) .25710(10) .0400(10)
C4 -0.3460(4) .1345(2) .21190(10) .0520(10)
C5 -0.5337(4) .1036(2) .23110(10) .0540(10)
C6a -0.5176(3) .2043(2) .33830(10) .0370(10)
C7 -0.5100(3) .1866(2) .41250(10) .0400(10)
C7a -0.4752(3) .3012(2) .44530(10) .0350(10)
C8 -0.5550(3) .3263(2) .50560(10) .0390(10)
C9 -0.5289(3) .4313(2) .53570(10) .0420(10)
C10 -0.4240(3) .5147(2) .50500(10) .0400(10)
C11 -0.3423(3) .4905(2) .44550(10) .0380(10)
C11a -0.3634(3) .3811(2) .41540(10) .0320(10)
C11b -0.2689(3) .3456(2) .35430(10) .0320(10)
C11c -0.3451(3) .2575(2) .31450(10) .0350(10)
C12 -0.7294(4) .0431(3) .3207(2) .0650(10)
C13 -0.2832(5) .6980(3) .5177(2) .0750(10)
C14 .1114(4) .4463(3) .41480(10) .0580(10)
H6N -0.4874 .0299 .3187 .043(7)
H1O -0.6215 .5206 .6020 .083(11)
H4O .1869 .3619 .2328 .072(10)
H3 -0.0347 .2375 .2023 .067(9)
H4a -0.3449 .1642 .1676 .071(9)
H4b -0.2753 .0657 .2125 .061(8)
H5a -0.6126 .1629 .2160 .051(7)
H5b -0.5665 .0325 .2101 .074(9)
H6a -0.6132 .2558 .3280 .028(5)
H7a -0.6198 .1552 .4282 .041(6)
H7b -0.4167 .1336 .4231 .042(6)
H8 -0.6286 .2698 .5266 .042(6)
H11 -0.2711 .5486 .4246 .052(7)
H12a -0.7448 -0.0298 .2990 .093(11)
H12b -0.7394 .0326 .3676 .109(15)
H12c -0.8187 .0960 .3060 .16(2)
H13a -0.2887 .7656 .5450 .104(13)
H13b -0.1674 .6644 .5207 .129(17)
H13c -0.3066 .7191 .4727 .120(16)
H14a .1569 .5137 .4366 .103(12)
H14b .0654 .3936 .4472 .088(11)
H14c .2048 .4095 .3906 .16(2)