#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202622.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_2202622
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1774
_journal_page_last  o1776
_publ_section_title
;
St\'er\'eochimie du
1,7-bis(4-chloroph\'enyl)-3a,4a,10-trim\'ethyl-3a,4a,8,13-t\'etrahydro-4H-
bis[1,2,4-oxadiazolo][4,5-a:5',4'-d][1,5]benzodiaz\'epine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Nabih, K.'
  'Baouid, A.'
  'Hasnaoui, A.'
  'Kenz, A.'
_chemical_formula_moiety  'C26 H22 Cl2 N4 O2'
_chemical_formula_sum  'C26 H22 Cl2 N4 O2'
_chemical_formula_iupac  'C26 H22 Cl2 N4 O2'
_chemical_formula_weight  493.38
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  13.1829(5)
_cell_length_b  12.3225(5)
_cell_length_c  15.2605(5)
_cell_angle_alpha  90.0
_cell_angle_beta  106.8610(10)
_cell_angle_gamma  90.0
_cell_volume  2372.44(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.381
_diffrn_ambient_temperature  293(2)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cl1 -0.07784(9) 0.46846(9) 0.30715(8) 0.0961(4) Uani d . 1 . . Cl
  Cl2 0.29197(13) 0.70300(8) 0.40461(9) 0.1139(5) Uani d . 1 . . Cl
  O3 0.43049(15) 0.19909(17) 0.75444(13) 0.0590(5) Uani d . 1 . . O
  O7 0.13099(15) -0.00147(17) 0.68217(14) 0.0596(5) Uani d . 1 . . O
  N2 0.44218(18) 0.3025(2) 0.71648(16) 0.0575(6) Uani d . 1 . . N
  N8 0.06010(17) 0.0787(2) 0.62796(17) 0.0569(6) Uani d . 1 . . N
  N10 0.17908(16) 0.03356(17) 0.55480(14) 0.0450(5) Uani d . 1 . . N
  N17 0.30598(15) 0.21416(16) 0.61549(13) 0.0410(5) Uani d . 1 . . N
  C1 0.37134(19) 0.3079(2) 0.63811(17) 0.0460(6) Uani d . 1 . . C
  C4 0.3216(2) 0.1645(2) 0.70673(16) 0.0480(6) Uani d . 1 . . C
  C5 0.3199(2) 0.0413(2) 0.70656(18) 0.0516(6) Uani d . 1 . . C
  H5A 0.3310 0.0172 0.7692 0.062 Uiso calc R 1 . . H
  H5B 0.3800 0.0162 0.6875 0.062 Uiso calc R 1 . . H
  C6 0.2203(2) -0.0161(2) 0.64649(18) 0.0509(6) Uani d . 1 . . C
  C9 0.09479(19) 0.0979(2) 0.55874(17) 0.0455(6) Uani d . 1 . . C
  C11 0.25656(18) 0.0625(2) 0.50988(16) 0.0404(5) Uani d . 1 . . C
  C12 0.2692(2) -0.0010(2) 0.43886(17) 0.0467(6) Uani d . 1 . . C
  H12 0.2238 -0.0592 0.4182 0.056 Uiso calc R 1 . . H
  C13 0.3486(2) 0.0206(2) 0.39782(17) 0.0487(6) Uani d . 1 . . C
  C14 0.4166(2) 0.1057(2) 0.43243(18) 0.0489(6) Uani d . 1 . . C
  H14 0.4714 0.1206 0.4072 0.059 Uiso calc R 1 . . H
  C15 0.40532(19) 0.1695(2) 0.50391(17) 0.0449(6) Uani d . 1 . . C
  H15 0.4522 0.2264 0.5257 0.054 Uiso calc R 1 . . H
  C16 0.32435(17) 0.14905(19) 0.54327(15) 0.0385(5) Uani d . 1 . . C
  C18 0.04819(18) 0.1842(2) 0.49297(17) 0.0464(6) Uani d . 1 . . C
  C19 0.0029(2) 0.2734(2) 0.5234(2) 0.0571(7) Uani d . 1 . . C
  H19 -0.0001 0.2751 0.5836 0.069 Uiso calc R 1 . . H
  C20 -0.0376(2) 0.3593(3) 0.4660(2) 0.0627(7) Uani d . 1 . . C
  H20 -0.0684 0.4180 0.4869 0.075 Uiso calc R 1 . . H
  C21 -0.0319(2) 0.3572(3) 0.3774(2) 0.0597(7) Uani d . 1 . . C
  C22 0.0099(2) 0.2688(3) 0.34477(19) 0.0573(7) Uani d . 1 . . C
  H22 0.0114 0.2672 0.2842 0.069 Uiso calc R 1 . . H
  C23 0.04952(19) 0.1827(2) 0.40233(18) 0.0512(6) Uani d . 1 . . C
  H23 0.0775 0.1230 0.3801 0.061 Uiso calc R 1 . . H
  C24 0.3535(2) 0.4034(2) 0.57920(17) 0.0471(6) Uani d . 1 . . C
  C25 0.2666(2) 0.4088(2) 0.50159(19) 0.0501(6) Uani d . 1 . . C
  H25 0.2204 0.3501 0.4863 0.060 Uiso calc R 1 . . H
  C26 0.2479(3) 0.4999(2) 0.4471(2) 0.0582(7) Uani d . 1 . . C
  H26 0.1904 0.5027 0.3947 0.070 Uiso calc R 1 . . H
  C27 0.3160(3) 0.5869(2) 0.4718(2) 0.0663(9) Uani d . 1 . . C
  C28 0.4022(3) 0.5839(3) 0.5483(2) 0.0787(11) Uani d . 1 . . C
  H28 0.4474 0.6432 0.5638 0.094 Uiso calc R 1 . . H
  C29 0.4206(3) 0.4924(3) 0.6012(2) 0.0682(9) Uani d . 1 . . C
  H29 0.4791 0.4898 0.6529 0.082 Uiso calc R 1 . . H
  C30 0.2499(2) 0.2188(3) 0.75561(19) 0.0601(7) Uani d . 1 . . C
  H30A 0.2707 0.1971 0.8187 0.090 Uiso calc R 1 . . H
  H30B 0.1778 0.1975 0.7272 0.090 Uiso calc R 1 . . H
  H30C 0.2560 0.2962 0.7518 0.090 Uiso calc R 1 . . H
  C31 0.2421(3) -0.1360(2) 0.6409(2) 0.0660(8) Uani d . 1 . . C
  H31A 0.2622 -0.1666 0.7014 0.099 Uiso calc R 1 . . H
  H31B 0.2985 -0.1461 0.6136 0.099 Uiso calc R 1 . . H
  H31C 0.1793 -0.1716 0.6042 0.099 Uiso calc R 1 . . H
  C32 0.3634(3) -0.0461(3) 0.3191(2) 0.0720(9) Uani d . 1 . . C
  H32A 0.3665 0.0013 0.2700 0.108 Uiso calc R 1 . . H
  H32B 0.3050 -0.0953 0.2979 0.108 Uiso calc R 1 . . H
  H32C 0.4283 -0.0866 0.3394 0.108 Uiso calc R 1 . . 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
  Cl1 0.0992(7) 0.0924(7) 0.0908(7) 0.0252(6) 0.0182(5) 0.0329(6)
  Cl2 0.1945(14) 0.0527(5) 0.1002(8) -0.0161(6) 0.0518(8) 0.0142(5)
  O3 0.0513(10) 0.0715(13) 0.0433(10) -0.0159(9) -0.0036(8) 0.0031(9)
  O7 0.0540(11) 0.0711(13) 0.0541(11) -0.0098(9) 0.0163(9) 0.0131(10)
  N2 0.0521(12) 0.0662(15) 0.0479(13) -0.0187(11) 0.0044(10) -0.0061(11)
  N8 0.0464(12) 0.0684(15) 0.0549(14) -0.0087(11) 0.0130(10) 0.0055(11)
  N10 0.0410(10) 0.0490(12) 0.0416(11) -0.0070(9) 0.0065(8) 0.0021(9)
  N17 0.0423(10) 0.0467(11) 0.0322(9) -0.0103(9) 0.0082(8) -0.0030(8)
  C1 0.0445(12) 0.0538(15) 0.0392(12) -0.0142(11) 0.0114(10) -0.0099(11)
  C4 0.0439(13) 0.0632(16) 0.0324(12) -0.0120(12) 0.0039(10) 0.0007(11)
  C5 0.0481(14) 0.0613(16) 0.0406(13) -0.0057(12) 0.0053(11) 0.0087(12)
  C6 0.0493(14) 0.0572(15) 0.0449(14) -0.0078(12) 0.0118(11) 0.0085(12)
  C9 0.0375(12) 0.0539(14) 0.0430(13) -0.0110(10) 0.0083(10) -0.0029(11)
  C11 0.0372(11) 0.0442(12) 0.0366(12) -0.0013(10) 0.0056(9) 0.0016(10)
  C12 0.0514(14) 0.0403(13) 0.0428(13) 0.0023(11) 0.0049(11) -0.0006(10)
  C13 0.0544(14) 0.0492(14) 0.0413(13) 0.0148(12) 0.0121(11) 0.0069(11)
  C14 0.0448(13) 0.0588(15) 0.0456(14) 0.0102(12) 0.0172(11) 0.0091(12)
  C15 0.0395(12) 0.0513(14) 0.0423(13) -0.0017(10) 0.0092(10) 0.0044(11)
  C16 0.0376(11) 0.0433(12) 0.0310(11) 0.0008(9) 0.0041(9) 0.0012(9)
  C18 0.0361(11) 0.0571(15) 0.0443(13) -0.0059(11) 0.0089(10) -0.0032(11)
  C19 0.0569(15) 0.0645(18) 0.0504(15) -0.0015(13) 0.0164(13) -0.0055(13)
  C20 0.0631(17) 0.0594(17) 0.0663(19) 0.0054(14) 0.0197(15) -0.0042(14)
  C21 0.0476(14) 0.0659(18) 0.0616(18) 0.0005(13) 0.0097(13) 0.0076(14)
  C22 0.0456(14) 0.080(2) 0.0447(14) 0.0014(13) 0.0106(11) 0.0043(14)
  C23 0.0393(12) 0.0662(17) 0.0464(14) 0.0013(12) 0.0099(10) -0.0053(12)
  C24 0.0535(14) 0.0484(14) 0.0422(13) -0.0167(11) 0.0182(11) -0.0122(11)
  C25 0.0526(14) 0.0417(13) 0.0550(15) -0.0077(11) 0.0138(12) -0.0050(11)
  C26 0.0680(17) 0.0484(15) 0.0597(17) 0.0017(13) 0.0210(14) -0.0026(13)
  C27 0.106(3) 0.0427(15) 0.0625(19) -0.0134(15) 0.0442(18) -0.0057(13)
  C28 0.114(3) 0.065(2) 0.0606(19) -0.049(2) 0.0317(19) -0.0145(16)
  C29 0.081(2) 0.072(2) 0.0504(16) -0.0380(17) 0.0172(15) -0.0092(14)
  C30 0.0662(17) 0.077(2) 0.0396(14) -0.0139(15) 0.0194(13) -0.0074(13)
  C31 0.0684(19) 0.0543(17) 0.070(2) -0.0065(14) 0.0115(15) 0.0120(15)
  C32 0.089(2) 0.072(2) 0.0631(19) 0.0152(17) 0.0339(17) 0.0047(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cl1 C21 . 1.737(3) ?
  Cl2 C27 . 1.734(3) ?
  O3 N2 . 1.427(3) y
  O3 C4 . 1.472(3) y
  O7 N8 . 1.444(3) y
  O7 C6 . 1.445(3) y
  N2 C1 . 1.288(3) y
  N8 C9 . 1.289(3) y
  N10 C9 . 1.381(3) y
  N10 C11 . 1.430(3) y
  N10 C6 . 1.479(3) y
  N17 C1 . 1.422(3) y
  N17 C16 . 1.439(3) y
  N17 C4 . 1.480(3) y
  C1 C24 . 1.458(4) y
  C4 C30 . 1.518(4) ?
  C4 C5 . 1.518(4) y
  C5 C6 . 1.538(4) y
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 C31 . 1.513(4) ?
  C9 C18 . 1.469(4) ?
  C11 C12 . 1.385(4) ?
  C11 C16 . 1.390(3) y
  C12 C13 . 1.392(4) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.382(4) ?
  C13 C32 . 1.515(4) ?
  C14 C15 . 1.388(4) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.391(3) ?
  C15 H15 . 0.9300 ?
  C18 C23 . 1.389(4) ?
  C18 C19 . 1.394(4) ?
  C19 C20 . 1.379(4) ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.376(4) ?
  C20 H20 . 0.9300 ?
  C21 C22 . 1.378(4) ?
  C22 C23 . 1.380(4) ?
  C22 H22 . 0.9300 ?
  C23 H23 . 0.9300 ?
  C24 C29 . 1.388(4) ?
  C24 C25 . 1.391(4) ?
  C25 C26 . 1.376(4) ?
  C25 H25 . 0.9300 ?
  C26 C27 . 1.379(4) ?
  C26 H26 . 0.9300 ?
  C27 C28 . 1.373(5) ?
  C28 C29 . 1.367(5) ?
  C28 H28 . 0.9300 ?
  C29 H29 . 0.9300 ?
  C30 H30A . 0.9600 ?
  C30 H30B . 0.9600 ?
  C30 H30C . 0.9600 ?
  C31 H31A . 0.9600 ?
  C31 H31B . 0.9600 ?
  C31 H31C . 0.9600 ?
  C32 H32A . 0.9600 ?
  C32 H32B . 0.9600 ?
  C32 H32C . 0.9600 ?
_cod_database_code 2202622