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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000555.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_2000555
loop_
_publ_author_name
'Toscano, R. A.'
'Rubio, M.'
'Cetina, R.'
'Pérez-Ibarra, B. M.'
_publ_section_title
;
 Structure of a p-nitrobenzoyl praziquantel analogue
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1868
_journal_page_last               1870
_journal_paper_doi               10.1107/S0108270192001902
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C19 H17 N3 O4'
_chemical_formula_weight         351.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.79(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.704(5)
_cell_length_b                   10.330(2)
_cell_length_c                   14.808(3)
_cell_volume                     3341.9(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.80
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_F_000             1472
_cod_data_source_file            hh0582.cif
_cod_data_source_block           hh0582a
_cod_original_cell_volume        3341.9(6)
_cod_database_code               2000555
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .30250(10) .2504(2) .91310(10) .0380(10)
N(2) .32400(10) .37710(10) .89390(10) .0400(10)
C(3) .27790(10) .4778(2) .88580(10) .0460(10)
C(4) .21440(10) .4388(2) .83310(10) .0410(10)
O(1) .17540(10) .52380(10) .81060(10) .0550(10)
N(5) .20200(10) .31220(10) .81380(10) .0420(10)
C(6) .14130(10) .2726(2) .7590(2) .0530(10)
C(7) .11570(10) .1733(2) .8131(2) .0600(10)
C(7a) .16000(10) .0638(2) .84420(10) .0450(10)
C(8) .13970(10) -.0578(2) .86320(10) .0580(10)
C(9) .17870(10) -.1612(2) .88770(10) .0570(10)
C(10) .23980(10) -.1443(2) .89300(10) .0510(10)
C(11) .26100(10) -.0256(2) .87480(10) .0440(10)
C(11a) .22190(10) .0806(2) .85180(10) .0390(10)
C(11b) .24860(10) .2103(2) .83260(10) .0370(10)
C(12) .38240(10) .4115(2) .89990(10) .0430(10)
O(2) .39770(10) .52550(10) .90030(10) .0610(10)
C(13) .42820(10) .3063(2) .90390(10) .0410(10)
C(14) .41790(10) .2071(2) .83810(10) .0450(10)
C(15) .46120(10) .1125(2) .84280(10) .0500(10)
C(16) .51480(10) .1184(2) .91390(10) .0500(10)
N(1) .56010(10) .0133(2) .9222(2) .0690(10)
O(3) .54630(10) -.0746(2) .8666(2) .0990(10)
O(4) .60650(10) .0185(2) .9834(2) .1160(10)
C(17) .52690(10) .2174(2) .9789(2) .0590(10)
C(18) .48300(10) .3121(2) .97280(10) .0540(10)
H(1a) .3350 .1885 .9200 .060
H(1b) .2901 .2540 .9700 .060
H(3a) .2773 .5030 .9479 .060
H(3b) .2895 .5506 .8542 .060
H(6a) .1147 .3467 .7466 .060
H(6b) .1438 .2356 .7008 .060
H(7a) .0780 .1399 .7736 .060
H(7b) .1082 .2138 .8673 .060
H(8) .0971 -.0696 .8591 .060
H(9) .1637 -.2440 .9009 .060
H(10) .2676 -.2160 .9095 .060
H(11) .3036 -.0154 .8780 .060
H(11b) .2628 .1986 .7778 .060
H(14) .3802 .2045 .7890 .060
H(15) .4543 .0438 .7974 .060
H(17) .5648 .2203 1.0273 .060
H(18) .4908 .3826 1.0167 .060
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(2) C(1) C(11b) 109.60(10)
C(1) N(2) C(12) 126.80(10)
N(2) C(3) C(4) 114.80(10)
C(3) C(4) N(5) 119.1(2)
C(4) N(5) C(6) 120.10(10)
C(6) N(5) C(11b) 115.40(10)
C(6) C(7) C(7a) 110.7(2)
C(7) C(7a) C(11a) 120.7(2)
C(7a) C(8) C(9) 122.0(2)
C(9) C(10) C(11) 120.3(2)
C(7a) C(11a) C(11) 119.0(2)
C(11) C(11a) C(11b) 118.5(2)
C(1) C(11b) C(11a) 111.70(10)
N(2) C(12) O(2) 121.6(2)
O(2) C(12) C(13) 120.3(2)
C(12) C(13) C(18) 118.4(2)
C(13) C(14) C(15) 120.5(2)
C(15) C(16) N(1) 118.7(2)
N(1) C(16) C(17) 119.0(2)
C(16) N(1) O(4) 118.9(2)
C(16) C(17) C(18) 118.5(2)
C(1) N(2) C(3) 112.80(10)
C(3) N(2) C(12) 119.20(10)
C(3) C(4) O(1) 118.1(2)
O(1) C(4) N(5) 122.7(2)
C(4) N(5) C(11b) 123.90(10)
N(5) C(6) C(7) 109.7(2)
C(7) C(7a) C(8) 120.7(2)
C(8) C(7a) C(11a) 118.6(2)
C(8) C(9) C(10) 118.9(2)
C(10) C(11) C(11a) 121.2(2)
C(7a) C(11a) C(11b) 122.50(10)
C(1) C(11b) N(5) 109.90(10)
N(5) C(11b) C(11a) 111.30(10)
N(2) C(12) C(13) 118.1(2)
C(12) C(13) C(14) 121.70(10)
C(14) C(13) C(18) 119.8(2)
C(14) C(15) C(16) 118.5(2)
C(15) C(16) C(17) 122.2(2)
C(16) N(1) O(3) 116.8(2)
O(3) N(1) O(4) 124.3(2)
C(13) C(18) C(17) 120.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) N(2) 1.451(2)
N(2) C(3) 1.458(2)
C(3) C(4) 1.494(2)
C(4) N(5) 1.352(2)
N(5) C(11b) 1.464(2)
C(7) C(7a) 1.500(3)
C(7a) C(11a) 1.390(3)
C(9) C(10) 1.378(3)
C(11) C(11a) 1.393(2)
C(12) O(2) 1.228(2)
C(13) C(14) 1.389(3)
C(14) C(15) 1.375(3)
C(16) N(1) 1.477(3)
N(1) O(3) 1.209(3)
C(17) C(18) 1.381(3)
C(1) C(11b) 1.516(2)
N(2) C(12) 1.352(2)
C(4) O(1) 1.227(2)
N(5) C(6) 1.456(2)
C(6) C(7) 1.510(3)
C(7a) C(8) 1.394(3)
C(8) C(9) 1.372(3)
C(10) C(11) 1.370(3)
C(11a) C(11b) 1.529(2)
C(12) C(13) 1.493(3)
C(13) C(18) 1.379(2)
C(15) C(16) 1.377(2)
C(16) C(17) 1.379(3)
N(1) O(4) 1.190(3)
