#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008180.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_2008180
loop_
_publ_author_name
'Aatif, A.'
'Baouid, A.'
'Hasnaoui, A.'
'Benharref, A.'
'Alilou, E. H.'
'Pierrot, M.'
_publ_section_title
;
Ethyl 7-oxo-3-(4-tolyl)-4,5,6,6a,7,8-hexahydro-3H-cyclopenta-
[b][1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate
and ethyl
3-(4-chlorophenyl)-8-methyl-7-oxo-4,5,6,6a,7,8-hexahydro-3H-cyclopenta-
[b][1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C23 H26 Cl N4 O3'
_chemical_formula_weight         441.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 107.6400(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9420(10)
_cell_length_b                   16.1840(10)
_cell_length_c                   13.7870(10)
_cell_measurement_temperature    298
_cell_volume                     2114.0(5)
_exptl_crystal_density_diffrn    1.388
_refine_ls_R_factor_obs          0.069
_refine_ls_wR_factor_obs         0.093
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C23 H26 Cl1 N4 O3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2008180
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
-X,+Y+1/2,-Z+1/2
+X,-Y+1/2,+Z+1/2
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
Cl1 0.0732(5) 0.1620(10) 0.0581(5) -.0231(5) 0.0374(4) -.0234(5)
O1 0.0720(10) 0.0500(10) 0.0580(10) 0.0207(9) 0.0226(9) 0.0024(8)
O2 0.0460(10) 0.155(2) 0.0380(10) -.0050(10) 0.0006(8) 0.0120(10)
O3 0.0650(10) 0.113(2) 0.0450(10) -.0110(10) 0.0188(9) 0.0070(10)
N2 0.0430(10) 0.0460(10) 0.0310(10) -.0034(9) 0.0118(7) -.0025(8)
N4 0.0550(10) 0.0410(10) 0.0420(10) 0.0046(9) 0.0186(9) 0.0080(8)
N1 0.0320(10) 0.0610(10) 0.0360(10) -.0062(9) 0.0076(8) 0.0010(8)
N3 0.0400(10) 0.0680(10) 0.0330(10) -.0073(9) 0.0051(8) 0.0008(9)
C8 0.0390(10) 0.0400(10) 0.0360(10) 0.0000(10) 0.0139(9) -.0025(9)
C11 0.0450(10) 0.0380(10) 0.0410(10) 0.0040(10) 0.0140(10) 0.0020(10)
C1 0.0360(10) 0.0510(10) 0.0400(10) -.0100(10) 0.0108(9) -.0020(10)
C2 0.0470(10) 0.062(2) 0.0430(10) 0.0090(10) 0.0140(10) 0.0090(10)
C3 0.062(2) 0.061(2) 0.0380(10) -.0030(10) 0.0160(10) 0.0070(10)
C4 0.0440(10) 0.085(2) 0.056(2) -.0160(10) 0.0240(10) -.0080(10)
C5 0.0330(10) 0.160(3) 0.053(2) 0.006(2) 0.0110(10) -.009(2)
C6 0.0400(10) 0.122(3) 0.041(2) 0.0020(10) 0.0070(10) -.0020(10)
C7 0.0360(10) 0.0400(10) 0.0320(10) -.0008(9) 0.0109(9) -.0003(9)
C9 0.0460(10) 0.0480(10) 0.0370(10) -.0070(10) 0.0090(10) -.0020(10)
C10 0.0460(10) 0.051(2) 0.0430(10) -.0040(10) 0.0080(10) 0.0060(10)
C12 0.0380(10) 0.050(2) 0.0310(10) 0.0010(10) 0.0108(9) -.0039(9)
C13 0.0450(10) 0.045(2) 0.0350(10) 0.0030(10) 0.0149(9) -.0010(10)
C14 0.0430(10) 0.0430(10) 0.0380(10) 0.0020(10) 0.0106(9) -.0024(9)
C15 0.0540(10) 0.052(2) 0.0400(10) 0.0020(10) 0.0140(10) -.0110(10)
C16 0.055(2) 0.068(2) 0.054(2) 0.0090(10) 0.0230(10) -.0150(10)
C17 0.052(2) 0.087(2) 0.050(2) -.0050(10) 0.0270(10) -.0090(10)
C18 0.0490(10) 0.058(2) 0.047(2) -.0080(10) 0.0220(10) -.0010(10)
C19 0.0400(10) 0.054(2) 0.0330(10) -.0070(10) 0.0078(9) -.0030(10)
C20 0.050(2) 0.066(2) 0.0350(10) -.0090(10) 0.0050(10) -.0010(10)
C21 0.093(3) 0.176(4) 0.040(2) -.014(2) 0.009(2) 0.015(2)
C22 0.112(4) 0.420(10) 0.079(4) -.043(5) 0.016(3) 0.011(4)
C23 0.089(2) 0.057(2) 0.063(2) 0.014(2) 0.0300(10) 0.0170(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Cl1 0.95470(8) 0.11120(7) -0.16190(6) 0.0982(5) Uij 1.00
O1 0.6084(2) -0.06610(10) 0.19730(10) 0.0620(10) Uij 1.00
O2 0.8921(2) 0.13740(10) 0.46880(10) 0.0820(10) Uij 1.00
O3 0.6784(2) 0.12990(10) 0.4875(2) 0.0760(10) Uij 1.00
N2 0.5600(2) 0.16520(10) 0.27010(10) 0.0410(9) Uij 1.00
N4 0.4920(2) -0.00320(10) 0.29320(10) 0.0470(10) Uij 1.00
N1 0.6961(2) 0.16300(10) 0.16790(10) 0.0440(10) Uij 1.00
N3 0.7828(2) 0.14780(10) 0.26640(10) 0.0480(10) Uij 1.00
C8 0.4938(2) 0.05920(10) 0.1289(2) 0.0390(10) Uij 1.00
C11 0.4354(2) 0.20580(10) 0.0906(2) 0.0430(10) Uij 1.00
C1 0.7529(2) 0.14740(10) 0.0885(2) 0.0430(10) Uij 1.00
C2 0.6787(2) 0.1625(2) -0.0123(2) 0.0520(10) Uij 1.00
C3 0.7397(3) 0.1515(2) -0.0898(2) 0.0550(10) Uij 1.00
C4 0.8755(3) 0.1242(2) -0.0661(2) 0.063(2) Uij 1.00
C5 0.9495(3) 0.1058(2) 0.0329(2) 0.084(2) Uij 1.00
C6 0.8917(3) 0.1174(2) 0.1098(2) 0.070(2) Uij 1.00
C7 0.5458(2) 0.14900(10) 0.1628(2) 0.0370(10) Uij 1.00
C9 0.3379(2) 0.06820(10) 0.0726(2) 0.0450(10) Uij 1.00
C10 0.3308(2) 0.1507(2) 0.0161(2) 0.0490(10) Uij 1.00
C12 0.4406(2) 0.14360(10) 0.3029(2) 0.0410(10) Uij 1.00
C13 0.4057(2) 0.06170(10) 0.3110(2) 0.0420(10) Uij 1.00
C14 0.5366(2) -0.00740(10) 0.2089(2) 0.0430(10) Uij 1.00
C15 0.3529(2) 0.2065(2) 0.3166(2) 0.0500(10) Uij 1.00
C16 0.2326(3) 0.1872(2) 0.3415(2) 0.060(2) Uij 1.00
C17 0.2005(3) 0.1060(2) 0.3533(2) 0.063(2) Uij 1.00
C18 0.2861(2) 0.0429(2) 0.3387(2) 0.0520(10) Uij 1.00
C19 0.7022(2) 0.14820(10) 0.3230(2) 0.0440(10) Uij 1.00
C20 0.7547(3) 0.1371(2) 0.4352(2) 0.0530(10) Uij 1.00
C21 0.9566(3) 0.1303(2) 0.5782(2) 0.107(2) Uij 1.00
C22 1.1126(3) 0.1420(2) 0.6132(2) 0.208(5) Uij 1.00
C23 0.5252(3) -0.0719(2) 0.3657(2) 0.071(2) Uij 1.00
H11A 0.47920 0.24180 0.05380 0.05000 Uiso 1.00
H11B 0.38790 0.23820 0.12850 0.05000 Uiso 1.00
H2 0.58280 0.18110 -0.02760 0.05000 Uiso 1.00
H3 0.68750 0.16280 -0.15940 0.05000 Uiso 1.00
H5 1.04400 0.08490 0.04830 0.05000 Uiso 1.00
H6 0.94510 0.10550 0.17900 0.05000 Uiso 1.00
H9A 0.28200 0.07170 0.11830 0.05000 Uiso 1.00
H9B 0.30190 0.02490 0.02400 0.05000 Uiso 1.00
H10A 0.35550 0.14210 -0.04530 0.05000 Uiso 1.00
H10B 0.23680 0.17260 -0.00050 0.05000 Uiso 1.00
H15 0.37720 0.26320 0.31000 0.05000 Uiso 1.00
H16 0.17090 0.23040 0.34990 0.05000 Uiso 1.00
H17 0.11690 0.09290 0.37120 0.05000 Uiso 1.00
H18 0.26340 -0.01370 0.34770 0.05000 Uiso 1.00
H21A 0.91730 0.17140 0.61190 0.05000 Uiso 1.00
H21B 0.93830 0.07630 0.60020 0.05000 Uiso 1.00
H22A 1.14700 0.13650 0.68590 0.05000 Uiso 1.00
H22B 1.13510 0.19610 0.59400 0.05000 Uiso 1.00
H22C 1.15610 0.10100 0.58230 0.05000 Uiso 1.00
H23A 0.48710 -0.06050 0.42050 0.05000 Uiso 1.00
H23B 0.62580 -0.07790 0.39220 0.05000 Uiso 1.00
H23C 0.48480 -0.12210 0.33230 0.05000 Uiso 1.00
H8 0.55120 0.04520 0.07840 0.05000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C4 . . 1.743(3) ?
O1 C14 . . 1.228(3) ?
O2 C20 . . 1.303(4) ?
O2 C21 . . 1.454(4) ?
O3 C20 . . 1.200(4) ?
N2 C7 . . 1.466(3) ?
N2 C12 . . 1.436(3) ?
N2 C19 . . 1.408(3) ?
N4 C13 . . 1.424(3) ?
N4 C14 . . 1.365(3) ?
N4 C23 . . 1.464(4) ?
N1 N3 . . 1.392(3) ?
N1 C1 . . 1.398(3) ?
N1 C7 . . 1.492(3) ?
N3 C19 . . 1.277(3) ?
C8 C7 . . 1.566(3) ?
C8 C9 . . 1.516(3) ?
C8 C14 . . 1.508(4) ?
C11 C7 . . 1.542(3) ?
C11 C10 . . 1.511(4) ?
C1 C2 . . 1.383(4) ?
C1 C6 . . 1.407(4) ?
C2 C3 . . 1.391(4) ?
C3 C4 . . 1.363(4) ?
C4 C5 . . 1.373(4) ?
C5 C6 . . 1.363(4) ?
C9 C10 . . 1.537(4) ?
C12 C13 . . 1.383(4) ?
C12 C15 . . 1.390(4) ?
C13 C18 . . 1.388(4) ?
C15 C16 . . 1.376(4) ?
C16 C17 . . 1.374(5) ?
C17 C18 . . 1.383(4) ?
C19 C20 . . 1.486(4) ?
C21 C22 . . 1.490(5) ?