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#$Date: 2017-01-19 18:11:47 +0200 (Thu, 19 Jan 2017) $
#$Revision: 190731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/16/2001601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001601
loop_
_publ_author_name
'Okamoto, K.'
'Fujii, S.'
'Tomita, K.'
_publ_section_title
;
 1-[3-(3,4-Methylenedioxyphenoxy)propyl]-4-phenylpiperazine
 monohydrochloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1125
_journal_page_last               1127
_journal_paper_doi               10.1107/S0108270193001763
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H24 N2 O3,H1 Cl1'
_chemical_formula_sum            'C20 H25 Cl N2 O3'
_chemical_formula_weight         376.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6150(10)
_cell_length_b                   15.400(2)
_cell_length_c                   13.786(2)
_cell_volume                     3739.7(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.998
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1600
_cod_data_source_file            as0505.cif
_cod_data_source_block           as0505_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        3739.9(8)
_cod_original_formula_sum        'C20 H25 Cl1 N2 O3'
_cod_database_code               2001601
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) C .04850(10) .5241(2) .3352(2)
C(2) C .02750(10) .4367(2) .3290(2)
C(3) C -.04310(10) .4171(2) .3660(2)
C(4) C -.09080(10) .4785(2) .4044(2)
C(5) C -.0709(2) .5638(2) .4096(2)
C(6) C .0006(2) .5860(2) .3742(2)
C(7) C -.1462(2) .3491(2) .4212(2)
C(8) C .1738(2) .4932(2) .2770(2)
C(9) C .2491(2) .5405(2) .2717(2)
C(10) C .26710(10) .5798(2) .3697(2)
C(11) C .35390(10) .6601(2) .4752(2)
C(12) C .43230(10) .6977(2) .4877(2)
C(13) C .48380(10) .5946(2) .3765(2)
C(14) C .40640(10) .5559(2) .3593(2)
C(15) C .56280(10) .6470(2) .5106(2)
C(16) C .6280(2) .6306(2) .4560(2)
C(17) C .6996(2) .6420(2) .4972(2)
C(18) C .7075(2) .6716(2) .5904(2)
C(19) C .6430(2) .6901(2) .6444(2)
C(20) C .5713(2) .6775(2) .6058(2)
N(1) N .34450(10) .61980(10) .37680(10)
N(2) N .48910(10) .63010(10) .47460(10)
O(1) O .11680(10) .55520(10) .3014(2)
O(2) O -.15820(10) .44000(10) .4326(2)
O(3) O -.07640(10) .33660(10) .36920(10)
Cl Cl .34410(10) .75870(10) .22040(10)
H2 H .058(2) .396(2) .301(2)
H5 H -.104(2) .606(3) .438(3)
H6 H .018(3) .647(3) .377(3)
H7A H -.186(3) .321(3) .386(3)
H7B H -.144(3) .316(3) .493(3)
H8A H .155(3) .464(3) .215(3)
H8B H .176(2) .448(2) .328(3)
H9A H .247(3) .591(3) .219(3)
H9B H .284(2) .499(2) .252(3)
H10A H .261(2) .534(2) .424(3)
H10B H .233(2) .626(2) .383(2)
H14A H .401(2) .534(2) .291(2)
H14B H .394(2) .507(3) .407(3)
H13A H .515(2) .550(2) .369(3)
H13B H .498(2) .643(2) .326(3)
H12A H .440(2) .743(2) .441(2)
H12B H .436(2) .722(2) .549(2)
H11A H .315(2) .705(2) .479(3)
H11B H .344(2) .613(2) .522(3)
HN1 H .346(2) .663(2) .334(2)
H16 H .627(2) .614(2) .385(3)
H17 H .745(2) .629(3) .458(3)
H18 H .753(2) .678(3) .618(3)
H19 H .647(2) .712(3) .708(3)
H20 H .525(2) .687(3) .645(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(10) 1.500(3)
N(2) C(12) 1.455(3)
O(1) C(1) 1.376(3)
O(2) C(7) 1.425(4)
C(1) C(2) 1.399(4)
C(4) C(5) 1.361(4)
C(8) C(9) 1.515(4)
C(13) C(14) 1.506(4)
C(17) C(18) 1.370(5)
C(15) C(20) 1.401(4)
N(1) C(11) 1.500(3)
N(2) C(13) 1.462(4)
O(1) C(8) 1.426(4)
O(3) C(3) 1.373(3)
C(2) C(3) 1.377(4)
C(5) C(6) 1.392(4)
C(9) C(10) 1.514(4)
C(15) C(16) 1.397(4)
C(18) C(19) 1.388(5)
N(1) C(14) 1.489(3)
N(2) C(15) 1.414(3)
O(2) C(4) 1.383(4)
O(3) C(7) 1.436(4)
C(3) C(4) 1.371(4)
C(1) C(6) 1.383(4)
C(11) C(12) 1.508(4)
C(16) C(17) 1.395(4)
C(19) C(20) 1.384(4)
