#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000545.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_2000545
loop_
_publ_author_name
'Theobald, F.'
'Rodier, N.'
'Moustaid, K.'
'Laude, B.'
_publ_section_title
;Structure of ethyl
 8,9-dimethoxy-3-(4-methoxyphenyl)-10b-methyl-1-phenyl-4,5,6,10b-tetrahydro-1,2,4-triazolo[3,4-a]isoquinoline-5-carboxylate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1846
_journal_page_last               1848
_journal_paper_doi               10.1107/S0108270192001161
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C29 H31 N3 O5'
_chemical_formula_weight         501.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.867(2)
_cell_length_b                   9.4920(10)
_cell_length_c                   11.6150(6)
_cell_volume                     2631.3(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.67
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      1.27
_exptl_crystal_F_000             1064
_cod_data_source_file            pa0267.cif
_cod_data_source_block           pa0267a
_cod_original_cell_volume        2631.2(6)
_cod_database_code               2000545
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .98248(7) .7480(2) .000
N(2) 1.03342(8) .8260(2) .0010(2)
C(3) 1.02079(9) .9525(3) .0302(2)
N(4) .96295(7) .9794(2) .0372(2)
C(5) .93970(10) 1.0399(3) .1416(2)
C(6) .92100(10) .9269(3) .2253(2)
C(6a) .87810(10) .8365(3) .1667(2)
C(7) .83050(10) .7884(3) .2259(3)
C(8) .78880(10) .7170(3) .1692(3)
C(9) .79380(10) .6918(3) .0512(3)
C(10) .84060(10) .7387(3) -.0075(3)
C(10a) .88317(9) .8100(3) .0498(2)
C(10b) .93598(9) .8550(3) -.0148(2)
C(11) .98290(10) .6295(3) -.0759(3)
C(12) 1.02280(10) .6160(3) -.1622(3)
C(13) 1.0195(2) .4999(4) -.2362(3)
C(14) .9788(2) .4005(4) -.2249(4)
C(15) .9404(2) .4125(3) -.1371(3)
C(16) .94320(10) .5243(3) -.0611(3)
C(31) 1.06234(9) 1.0638(3) .0480(2)
C(32) 1.04770(10) 1.2042(3) .0370(3)
C(33) 1.08680(10) 1.3109(3) .0539(3)
C(34) 1.14130(10) 1.2744(4) .0820(3)
C(35) 1.15660(10) 1.1343(4) .0902(3)
C(36) 1.11770(10) 1.0303(3) .0744(3)
O(37) 1.18305(9) 1.3704(3) .1024(3)
C(38) 1.1676(2) 1.5153(5) .1048(5)
C(41) .92560(10) .8886(3) -.1415(2)
C(51) .89170(10) 1.1371(3) .1096(3)
O(52) .87254(8) 1.1542(3) .0164(2)
O(53) .87227(8) 1.2034(2) .2017(2)
C(54) .8248(2) 1.2985(4) .1831(4)
C(55) .8166(2) 1.3753(5) .2944(6)
O(81) .74075(9) .6657(3) .2183(3)
C(82) .7335(2) .6835(5) .3388(4)
O(91) .75067(9) .6206(3) .0007(3)
C(92) .7602(2) .5732(6) -.1134(6)
H(5) .9670(10) 1.099(4) .179(3)
H(6) .906 .964(4) .295(4)
H('6) .9530(10) .871(4) .245(4)
H(7) .8280(10) .812(4) .314(4)
H(10) .845(2) .715(4) -.088(4)
H(12) 1.054(2) .693(4) -.164(4)
H(13) 1.051(2) .491(4) -.292(4)
H(14) .975(2) .315(5) -.267(5)
H(15) .916(2) .330(5) -.120(4)
H(16) .9220(10) .534(4) .007(4)
H(32) 1.0110(10) 1.239(4) .017(4)
H(33) 1.072(2) 1.409(4) .051(4)
H(35) 1.1960(10) 1.101(4) .111(5)
H(36) 1.1270(10) .930(4) .087(4)
H(38) 1.136(2) 1.542(7) .167(6)
H('38) 1.147(2) 1.550(6) .041(6)
H("38) 1.199(2) 1.558(6) .106(7)
H(41) .9130(10) .799(4) -.186(4)
H('41) .8930(10) .973(4) -.146(4)
H("41) .9610(10) .921(4) -.178(4)
H(54) .789(2) 1.242(5) .149(5)
H('54) .835(2) 1.367(5) .125(6)
H(55) .784 1.438 .279
H('55) .816 1.277 .354
H("55) .842 1.441 .330
H(82) .704(2) .628(7) .370(8)
H('82) .761(2) .615(7) .357(7)
H("82) .724(2) .780(7) .346(7)
H(92) .723 .535 -.148
H('92) .787 .492 -.105
H("92) .774 .646 -.162
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(2) N(1) C(10b) 106.2(2)
N(2) N(1) C(11) 114.1(2)
C(10b) N(1) C(11) 117.6(2)
N(1) N(2) C(3) 106.7(2)
N(2) C(3) N(4) 114.6(2)
N(2) C(3) C(31) 123.6(2)
N(4) C(3) C(31) 121.7(2)
C(3) N(4) C(5) 119.7(2)
C(3) N(4) C(10b) 105.0(2)
C(5) N(4) C(10b) 119.5(2)
N(4) C(5) C(6) 111.7(2)
N(4) C(5) C(51) 108.9(2)
C(6) C(5) C(51) 111.4(2)
C(5) C(6) C(6a) 108.4(2)
C(6) C(6a) C(7) 121.1(2)
C(6) C(6a) C(10a) 119.3(2)
C(7) C(6a) C(10a) 119.5(2)
C(6a) C(7) C(8) 120.8(3)
C(7) C(8) C(9) 119.6(3)
C(7) C(8) O(81) 125.7(3)
C(9) C(8) O(81) 114.7(3)
C(8) C(9) C(10) 119.8(3)
C(8) C(9) O(91) 116.3(3)
C(10) C(9) O(91) 123.8(3)
C(9) C(10) C(10a) 120.7(3)
C(61) C(10a) C(10) 119.6(2)
C(6a) C(10a) C(10b) 120.2(2)
C(10) C(10a) C(10b) 120.2(2)
N(1) C(10b) N(4) 99.8(2)
N(1) C(10b) C(10a) 111.2(2)
N(1) C(10b) C(41) 111.6(2)
N(4) C(10b) C(10a) 112.5(2)
N(4) C(10b) C(41) 107.4(2)
C(10a) C(10b) C(41) 113.4(2)
N(1) C(11) C(12) 121.5(2)
N(1) C(11) C(16) 119.0(2)
C(12) C(11) C(16) 119.4(3)
C(11) C(12) C(13) 118.6(3)
C(12) C(13) C(14) 121.7(3)
C(13) C(14) C(15) 119.3(3)
C(14) C(15) C(16) 120.4(3)
C(11) C(16) C(15) 120.4(3)
C(3) C(31) C(32) 120.8(2)
C(3) C(31) C(36) 120.6(2)
C(32) C(31) C(36) 118.6(2)
C(31) C(32) C(33) 121.3(3)
C(32) C(33) C(34) 118.7(3)
C(33) C(34) C(35) 120.4(3)
C(33) C(34) O(37) 123.8(3)
C(35) C(34) O(37) 115.8(3)
C(34) C(35) C(36) 120.4(3)
C(31) C(36) C(35) 120.6(3)
C(34) O(37) C(38) 117.3(3)
C(5) C(51) O(52) 126.8(3)
C(5) C(51) O(53) 110.8(2)
O(52) C(51) O(53) 122.4(2)
C(51) O(53) C(54) 116.4(3)
O(53) C(54) C(55) 105.9(3)
C(8) O(81) C(82) 118.0(3)
C(9) O(91) C(92) 116.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) N(2) 1.423(3)
N(1) C(10b) 1.514(3)
N(1) C(11) 1.429(3)
N(2) C(3) 1.283(3)
C(3) N(4) 1.406(3)
C(3) C(31) 1.463(4)
N(4) C(5) 1.451(3)
N(4) C(10b) 1.475(3)
C(5) C(6) 1.515(4)
C(5) C(51) 1.517(3)
C(6) C(6a) 1.500(4)
C(6a) C(7) 1.403(4)
C(6a) C(10a) 1.386(4)
C(7) C(8) 1.373(4)
C(8) C(9) 1.396(5)
C(8) O(81) 1.371(4)
C(9) C(10) 1.384(4)
C(9) O(91) 1.364(4)
C(10) C(10a) 1.390(4)
C(10a) C(10b) 1.528(3)
C(10b) C(41) 1.527(4)
C(11) C(12) 1.388(4)
C(11) C(16) 1.388(4)
C(12) C(13) 1.400(5)
C(13) C(14) 1.361(5)
C(14) C(15) 1.376(6)
C(15) C(16) 1.381(5)
C(31) C(32) 1.384(4)
C(31) C(36) 1.393(3)
C(32) C(33) 1.390(4)
C(33) C(34) 1.385(4)
C(34) C(35) 1.382(5)
C(34) O(37) 1.371(4)
C(35) C(36) 1.368(4)
O(37) C(38) 1.424(5)
C(51) O(52) 1.186(4)
C(51) O(53) 1.325(4)
O(53) C(54) 1.464(4)
C(54) C(55) 1.496(8)
O(81) C(82) 1.420(6)
O(91) C(92) 1.418(7)
C(5) H(5) 0.96(3)
C(6) H(6) 0.95(4)
C(6) H('6) 0.95(3)
C(7) H(7) 1.05(5)
C(10) H(10) 0.96(5)
C(12) H(12) 1.05(4)
C(13) H(13) 1.00(5)
C(14) H(14) 0.95(5)
C(15) H(15) 1.00(4)
C(16) H(16) 0.95(4)
C(32) H(32) 0.97(3)
C(33) H(33) 1.01(4)
C(36) H(36) 0.99(4)
C(38) H(38) 1.07(6)
C(38) H('38) 0.95(6)
C(38) H("38) 0.85(5)
C(41) H(41) 1.04(4)
C(41) H('41) 1.12(3)
C(41) H("41) 1.00(3)
C(54) H(54) 1.09(5)
C(54) H('54) 0.97(6)
C(55) H(55) 1.003(5)
C(55) H('55) 1.156(6)
C(55) H("55) 0.959(5)
C(82) H(82) 0.95(6)
C(82) H('82) 0.95(6)
C(82) H("82) 0.95(6)
C(92) H(92) 1.045(5)
C(92) H('92) 1.006(5)
C(92) H("92) 0.952(6)
