#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008214.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_2008214
loop_
_publ_author_name
'Peeters, Oswald M.'
'Jamroz, Dorota'
'Norbert M. Blaton'
'Camiel J. De Ranter'
_publ_section_title
;
Novel, selective \k-opioid ligands.
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              458
_journal_page_last               461
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C21 H31 N2 O2 1+, Cl 1-, 2(H2 O)'
_chemical_formula_sum            'C21 H35 Cl N2 O4'
_chemical_formula_weight         414.96
_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                   7.2011(8)
_cell_length_b                   7.6300(6)
_cell_length_c                   41.223(3)
_cell_measurement_temperature    293
_cell_volume                     2265.0(3)
_exptl_crystal_density_diffrn    1.217
_[local]_cod_chemical_formula_sum_orig 'C21 H35 Cl1 N2 O4'
_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               2008214
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
1/2-X,-Y,1/2+Z
1/2+X,1/2-Y,-Z
-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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_type_symbol
Cl .8266(2) .6448(2) .21683(3) .0654(4) aniso . . . Cl
C1 1.1857(7) .3387(6) .05150(10) .0450(10) aniso . . . C
C2 1.1561(7) .5212(5) .05070(10) .0430(10) aniso . . . C
C3 1.1212(6) .6066(6) .07952(9) .0430(10) aniso . . . C
C4 1.1154(6) .5206(6) .10890(10) .0430(10) aniso . . . C
C5 1.1442(7) .3399(6) .10950(10) .054(2) aniso . . . C
C6 1.1775(7) .2521(6) .08110(10) .054(2) aniso . . . C
C7 1.0871(7) .6180(6) .14080(10) .052(2) aniso . . . C
C8 1.0080(7) .8001(7) .13810(10) .046(2) aniso . . . C
O9 1.1095(5) .9298(5) .14049(8) .0590(10) aniso . . . O
N10 .8207(5) .8172(5) .13311(8) .0440(10) aniso . . . N
C11 .6965(7) .6725(6) .12490(10) .056(2) aniso . . . C
C12 .6189(7) .6964(7) .09060(10) .064(2) aniso . . . C
C13 .5262(7) .8732(8) .08680(10) .064(2) aniso . . . C
C14 .6581(7) 1.0201(7) .09660(10) .058(2) aniso . . . C
C15 .7416(7) .9952(6) .13045(9) .0450(10) aniso . . . C
C16 .5941(7) 1.0260(6) .15671(9) .050(2) aniso . . . C
N17 .6658(5) .9985(5) .19068(7) .0490(10) aniso . . . N
C18 .8243(7) 1.1148(7) .19910(10) .064(2) aniso . . . C
C19 .5142(7) 1.0181(6) .21550(10) .057(2) aniso . . . C
C20 1.2272(7) .2397(6) .02130(10) .054(2) aniso . . . C
C21 1.2409(7) .3401(6) -.00960(10) .058(2) aniso . . . C
C22 1.2995(8) .5294(6) -.00460(10) .062(2) aniso . . . C
C23 1.1640(8) .6177(6) .01870(10) .059(2) aniso . . . C
O24 1.2485(5) .0807(4) .02201(9) .0740(10) aniso . . . O
C25 .3615(7) .8863(7) .21250(10) .069(2) aniso . . . C
O26 1.1693(5) .3804(5) .21840(9) .0830(10) aniso . . . O
O27 1.4834(6) .4406(5) .18163(9) .081(2) aniso . . . O
H3 1.1008(6) .7269(6) .07913(9) .053 iso calc C3 R H
H5 1.1409(7) .2794(6) .12910(10) .067 iso calc C5 R H
H6 1.1949(7) .1313(6) .08170(10) .068 iso calc C6 R H
H7A 1.0051(7) .5489(6) .15440(10) .065 iso calc C7 R H
H7B 1.2059(7) .6255(6) .15180(10) .065 iso calc C7 R H
H11A .5950(7) .6680(6) .14030(10) .070 iso calc C11 R H
H11B .7638(7) .5626(6) .12610(10) .070 iso calc C11 R H
H12A .7190(7) .6862(7) .07500(10) .080 iso calc C12 R H
H12B .5294(7) .6045(7) .08610(10) .080 iso calc C12 R H
H13A .4159(7) .8777(8) .10030(10) .080 iso calc C13 R H
H13B .4883(7) .8892(8) .06450(10) .080 iso calc C13 R H
H14A .5915(7) 1.1306(7) .09600(10) .072 iso calc C14 R H
H14B .7580(7) 1.0267(7) .08090(10) .072 iso calc C14 R H
H15 .8417(7) 1.0807(6) .13340(9) .057 iso calc C15 R H
H16A .5478(7) 1.1450(6) .15479(9) .063 iso calc C16 R H
H16B .4908(7) .9471(6) .15297(9) .063 iso calc C16 R H
H17 .7075(5) .8862(5) .19190(7) .061 iso calc N17 R H
H18A .860(3) 1.095(3) .2212(3) .080 iso calc C18 R H
H18B .7880(10) 1.2349(7) .1964(7) .080 iso calc C18 R H
H18C .927(2) 1.089(3) .1850(5) .080 iso calc C18 R H
H19A .5686(7) 1.0084(6) .23700(10) .071 iso calc C19 R H
H19B .4613(7) 1.1346(6) .21360(10) .071 iso calc C19 R H
H21A 1.1212(7) .3379(6) -.02040(10) .073 iso calc C21 R H
H21B 1.3301(7) .2829(6) -.02370(10) .073 iso calc C21 R H
H22A 1.2998(8) .5907(6) -.02520(10) .078 iso calc C22 R H
H22B 1.4242(8) .5336(6) .00430(10) .078 iso calc C22 R H
H23A 1.2026(8) .7378(6) .02240(10) .073 iso calc C23 R H
H23B 1.0412(8) .6199(6) .00910(10) .073 iso calc C23 R H
H25A .276(3) .900(3) .2303(5) .087 iso calc C25 R H
H25B .4132(9) .7703(7) .2130(8) .087 iso calc C25 R H
H25C .297(3) .904(3) .1924(4) .087 iso calc C25 R H
H261 1.0623(5) .4643(5) .22009(9) .104 iso calc O26 R H
H262 1.1690(5) .3230(5) .23536(9) .104 iso calc O26 R H
H271 1.5929(6) .5196(5) .19872(9) .102 iso calc O27 R H
H272 1.3607(6) .4064(5) .19805(9) .102 iso calc O27 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
Cl .0726(9) .0636(7) .0601(6) .0145(8) .0049(7) .0088(6)
C1 .036(3) .043(2) .057(2) .004(3) .002(2) -.002(2)
C2 .037(3) .043(2) .050(2) -.001(3) -.001(2) .004(2)
C3 .044(3) .038(2) .046(2) .001(2) .000(2) -.001(2)
C4 .032(3) .050(3) .048(2) .006(2) .000(2) .002(2)
C5 .057(3) .045(3) .060(3) .005(3) .002(3) .015(2)
C6 .054(3) .040(2) .069(3) .001(3) .001(3) .004(2)
C7 .050(3) .062(3) .044(2) .004(3) .001(2) .002(2)
C8 .047(3) .058(3) .033(2) .006(3) .002(2) .001(2)
O9 .044(2) .063(2) .069(2) -.007(2) -.004(2) -.002(2)
N10 .038(2) .049(2) .046(2) .003(2) .000(2) .004(2)
C11 .045(3) .055(3) .067(3) -.004(3) .004(3) .004(2)
C12 .048(3) .082(4) .062(3) -.004(3) -.005(3) -.015(3)
C13 .049(3) .093(4) .049(3) .007(3) -.007(2) .003(3)
C14 .054(3) .072(3) .047(2) .009(3) -.004(3) .009(2)
C15 .043(3) .046(2) .047(2) .009(2) -.003(2) .005(2)
C16 .044(3) .060(3) .046(2) .007(3) -.003(2) .002(2)
N17 .054(2) .049(2) .043(2) .003(2) .000(2) -.002(2)
C18 .066(3) .064(3) .062(3) -.006(3) -.013(3) -.009(2)
C19 .062(3) .060(3) .048(2) .009(3) .012(3) -.010(3)
C20 .043(3) .050(3) .070(3) -.001(3) -.003(3) -.012(2)
C21 .050(3) .067(3) .059(3) .009(3) -.001(2) -.016(3)
C22 .065(4) .067(3) .054(3) -.004(3) .008(3) -.002(2)
C23 .074(3) .051(3) .051(2) .011(3) .004(3) .005(2)
O24 .080(3) .051(2) .090(3) .011(2) .000(2) -.017(2)
C25 .059(3) .083(4) .066(3) .000(3) .015(3) -.005(3)
O26 .066(2) .100(3) .084(2) .015(3) .007(2) .022(2)
O27 .087(3) .071(2) .085(3) -.002(3) .013(2) .007(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.409(6) no
C1 C6 1.390(6) no
C1 C20 1.486(6) no
C2 C3 1.377(6) no
C2 C23 1.512(6) no
C3 C4 1.378(6) no
C3 H3 .930 no
C4 C5 1.395(6) no
C4 C7 1.525(6) no
C5 C6 1.371(6) no
C5 H5 .930 no
C6 H6 .930 no
C7 C8 1.506(7) no
C7 H7A .970 no
C7 H7B .970 no
C8 O9 1.235(6) no
C8 N10 1.370(6) no
N10 C11 1.461(6) no
N10 C15 1.477(6) no
C11 C12 1.529(7) no
C11 H11A .970 no
C11 H11B .970 no
C12 C13 1.513(8) no
C12 H12A .970 no
C12 H12B .970 no
C13 C14 1.523(8) no
C13 H13A .970 no
C13 H13B .970 no
C14 C15 1.532(6) no
C14 H14A .970 no
C14 H14B .970 no
C15 C16 1.535(6) no
C15 H15 .980 no
C16 N17 1.507(5) no
C16 H16A .970 no
C16 H16B .970 no
N17 C18 1.487(6) no
N17 C19 1.504(6) no
N17 H17 .910 no
C18 H18A .960 no
C18 H18B .960 no
C18 H18C .960 no
C19 C25 1.495(7) no
C19 H19A .970 no
C19 H19B .970 no
C20 C21 1.490(7) no
C20 O24 1.223(6) no
C21 C22 1.519(7) no
C21 H21A .970 no
C21 H21B .970 no
C22 C23 1.526(7) no
C22 H22A .970 no
C22 H22B .970 no
C23 H23A .970 no
C23 H23B .970 no
C25 H25A .960 no
C25 H25B .960 no
C25 H25C .960 no
O26 H261 1.004 no
O26 H262 .825 no
O27 H271 1.217 no
O27 H272 1.143 no