#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202126.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_2202126
loop_
_publ_author_name
'Megzari, Ahmed'
'El Bali, Brahim'
'Janati, Tajdine'
'Kerbal, Abdelali'
'Benlarbi, Najib'
'Benhadda, Taibi'
'Mimouni, Mustapha'
'Bolte, Michael'
_publ_section_title
;
3-(Anthracen-9-ylmethylene)-2,4-dimethyl-3H-benzo[1,5]diazepine
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o606
_journal_page_last               o607
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C26 H20 N2'
_chemical_formula_moiety         'C26 H20 N2'
_chemical_formula_sum            'C26 H20 N2'
_chemical_formula_weight         360.44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8014(9)
_cell_length_b                   10.4027(8)
_cell_length_c                   28.5030(19)
_cell_measurement_temperature    173(2)
_cell_volume                     3795.7(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.261
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2202126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
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
C1 0.7256(2) 0.2535(3) 0.31711(11) 0.0421(6) Uani d . 1 . . C
C11 0.7918(2) 0.1376(3) 0.32798(12) 0.0486(7) Uani d . 1 . . C
H11A 0.8433 0.1599 0.3521 0.073 Uiso calc R 1 . . H
H11B 0.8279 0.1095 0.2995 0.073 Uiso calc R 1 . . H
H11C 0.7471 0.0679 0.3395 0.073 Uiso calc R 1 . . H
N1 0.73906(19) 0.3576(3) 0.33934(9) 0.0447(6) Uani d . 1 . . N
C2 0.6766(2) 0.4677(3) 0.33082(11) 0.0425(6) Uani d . 1 . . C
C3 0.7270(2) 0.5862(3) 0.33433(12) 0.0492(8) Uani d . 1 . . C
H3 0.7995 0.5882 0.3414 0.059 Uiso calc R 1 . . H
C4 0.6746(3) 0.7001(3) 0.32789(15) 0.0553(8) Uani d . 1 . . C
H4 0.7108 0.7796 0.3298 0.066 Uiso calc R 1 . . H
C5 0.5677(3) 0.6976(4) 0.31855(14) 0.0548(9) Uani d . 1 . . C
H5 0.5309 0.7758 0.3135 0.066 Uiso calc R 1 . . H
C6 0.5159(2) 0.5837(3) 0.31661(12) 0.0479(7) Uani d . 1 . . C
H6 0.4425 0.5838 0.3117 0.058 Uiso calc R 1 . . H
C7 0.5683(2) 0.4652(3) 0.32166(11) 0.0420(6) Uani d . 1 . . C
N2 0.50422(18) 0.3544(3) 0.31998(9) 0.0436(6) Uani d . 1 . . N
C8 0.5360(2) 0.2482(3) 0.30143(11) 0.0430(6) Uani d . 1 . . C
C81 0.4648(2) 0.1340(3) 0.30096(14) 0.0529(8) Uani d . 1 . . C
H81A 0.3975 0.1575 0.3149 0.079 Uiso calc R 1 . . H
H81B 0.4964 0.0641 0.3192 0.079 Uiso calc R 1 . . H
H81C 0.4541 0.1056 0.2685 0.079 Uiso calc R 1 . . H
C9 0.64264(19) 0.2345(3) 0.28102(11) 0.0388(6) Uani d . 1 . . C
C10 0.6604(2) 0.2030(3) 0.23631(11) 0.0398(6) Uani d . 1 . . C
H10 0.6018 0.1841 0.2171 0.048 Uiso calc R 1 . . H
C12 0.7661(2) 0.1955(3) 0.21462(10) 0.0375(6) Uani d . 1 . . C
C13 0.8293(2) 0.3063(3) 0.21119(10) 0.0382(6) Uani d . 1 . . C
C14 0.7951(2) 0.4319(3) 0.22533(11) 0.0426(6) Uani d . 1 . . C
H14 0.7259 0.4422 0.2369 0.051 Uiso calc R 1 . . H
C15 0.8584(3) 0.5369(3) 0.22271(12) 0.0488(7) Uani d . 1 . . C
H15 0.8342 0.6186 0.2329 0.059 Uiso calc R 1 . . H
C16 0.9618(3) 0.5226(3) 0.20453(13) 0.0532(8) Uani d . 1 . . C
H16 1.0062 0.5956 0.2026 0.064 Uiso calc R 1 . . H
C17 0.9972(3) 0.4081(3) 0.19012(12) 0.0501(7) Uani d . 1 . . C
H17 1.0665 0.4015 0.1785 0.060 Uiso calc R 1 . . H
C18 0.9332(2) 0.2956(3) 0.19179(11) 0.0422(6) Uani d . 1 . . C
C19 0.9687(2) 0.1767(3) 0.17597(12) 0.0451(7) Uani d . 1 . . C
H19 1.0376 0.1699 0.1638 0.054 Uiso calc R 1 . . H
C20 0.9057(2) 0.0673(3) 0.17746(10) 0.0405(6) Uani d . 1 . . C
C21 0.9395(3) -0.0532(3) 0.15912(13) 0.0493(8) Uani d . 1 . . C
H21 1.0069 -0.0596 0.1453 0.059 Uiso calc R 1 . . H
C22 0.8773(3) -0.1594(3) 0.16101(13) 0.0537(8) Uani d . 1 . . C
H22 0.9005 -0.2383 0.1478 0.064 Uiso calc R 1 . . H
C23 0.7786(3) -0.1519(3) 0.18248(13) 0.0521(8) Uani d . 1 . . C
H23 0.7365 -0.2269 0.1844 0.063 Uiso calc R 1 . . H
C24 0.7420(2) -0.0397(3) 0.20049(11) 0.0466(7) Uani d . 1 . . C
H24 0.6752 -0.0378 0.2150 0.056 Uiso calc R 1 . . H
C25 0.8026(2) 0.0756(3) 0.19792(10) 0.0397(6) Uani d . 1 . . C
C1A 0.50427(19) 0.7544(3) 0.44258(10) 0.0394(6) Uani d . 1 . . C
C11A 0.4380(2) 0.6387(3) 0.43185(12) 0.0489(7) Uani d . 1 . . C
H11D 0.3879 0.6602 0.4071 0.073 Uiso calc R 1 . . H
H11E 0.4002 0.6126 0.4602 0.073 Uiso calc R 1 . . H
H11F 0.4828 0.5680 0.4213 0.073 Uiso calc R 1 . . H
N1A 0.48963(17) 0.8598(2) 0.42022(9) 0.0419(5) Uani d . 1 . . N
C2A 0.5522(2) 0.9689(3) 0.42852(11) 0.0424(7) Uani d . 1 . . C
C3A 0.5016(2) 1.0884(3) 0.42478(12) 0.0499(8) Uani d . 1 . . C
H3A 0.4297 1.0899 0.4166 0.060 Uiso calc R 1 . . H
C4A 0.5524(3) 1.2044(4) 0.43261(15) 0.0582(10) Uani d . 1 . . C
H4A 0.5151 1.2834 0.4323 0.070 Uiso calc R 1 . . H
C5A 0.6601(3) 1.2017(3) 0.44095(14) 0.0549(8) Uani d . 1 . . C
H5A 0.6972 1.2797 0.4457 0.066 Uiso calc R 1 . . H
C6A 0.7123(2) 1.0856(3) 0.44226(13) 0.0491(8) Uani d . 1 . . C
H6A 0.7860 1.0858 0.4465 0.059 Uiso calc R 1 . . H
C7A 0.6610(2) 0.9685(3) 0.43762(11) 0.0422(6) Uani d . 1 . . C
N2A 0.72538(18) 0.8577(3) 0.43847(10) 0.0455(6) Uani d . 1 . . N
C8A 0.6950(2) 0.7534(3) 0.45686(11) 0.0403(6) Uani d . 1 . . C
C81A 0.7657(2) 0.6373(3) 0.45711(13) 0.0515(8) Uani d . 1 . . C
H81D 0.8321 0.6591 0.4420 0.077 Uiso calc R 1 . . H
H81E 0.7322 0.5668 0.4400 0.077 Uiso calc R 1 . . H
H81F 0.7787 0.6106 0.4896 0.077 Uiso calc R 1 . . H
C9A 0.58861(19) 0.7361(3) 0.47836(11) 0.0380(6) Uani d . 1 . . C
C10A 0.5732(2) 0.7058(2) 0.52284(10) 0.0384(6) Uani d . 1 . . C
H10A 0.6330 0.6898 0.5417 0.046 Uiso calc R 1 . . H
C12A 0.4685(2) 0.6949(3) 0.54555(10) 0.0384(6) Uani d . 1 . . C
C13A 0.4029(2) 0.8029(3) 0.55062(10) 0.0400(6) Uani d . 1 . . C
C14A 0.4317(2) 0.9291(3) 0.53486(11) 0.0438(7) Uani d . 1 . . C
H14A 0.4997 0.9431 0.5225 0.053 Uiso calc R 1 . . H
C15A 0.3636(2) 1.0289(3) 0.53722(12) 0.0490(7) Uani d . 1 . . C
H15A 0.3839 1.1110 0.5258 0.059 Uiso calc R 1 . . H
C16A 0.2627(3) 1.0121(3) 0.55660(14) 0.0534(8) Uani d . 1 . . C
H16A 0.2156 1.0825 0.5575 0.064 Uiso calc R 1 . . H
C17A 0.2328(2) 0.8965(3) 0.57387(12) 0.0484(7) Uani d . 1 . . C
H17A 0.1659 0.8875 0.5879 0.058 Uiso calc R 1 . . H
C18A 0.3014(2) 0.7875(3) 0.57116(11) 0.0436(6) Uani d . 1 . . C
C19A 0.2708(2) 0.6671(3) 0.58774(11) 0.0447(6) Uani d . 1 . . C
H19A 0.2045 0.6586 0.6024 0.054 Uiso calc R 1 . . H
C20A 0.3343(2) 0.5592(3) 0.58343(11) 0.0438(7) Uani d . 1 . . C
C21A 0.3003(3) 0.4341(3) 0.59705(11) 0.0468(7) Uani d . 1 . . C
H21A 0.2341 0.4244 0.6117 0.056 Uiso calc R 1 . . H
C22A 0.3602(3) 0.3289(3) 0.58957(12) 0.0522(8) Uani d . 1 . . C
H22A 0.3356 0.2465 0.5987 0.063 Uiso calc R 1 . . H
C23A 0.4600(2) 0.3415(3) 0.56804(13) 0.0524(8) Uani d . 1 . . C
H23A 0.5020 0.2674 0.5631 0.063 Uiso calc R 1 . . H
C24A 0.4955(3) 0.4585(3) 0.55458(12) 0.0463(7) Uani d . 1 . . C
H24A 0.5624 0.4650 0.5404 0.056 Uiso calc R 1 . . H
C25A 0.4351(2) 0.5719(3) 0.56124(10) 0.0404(6) Uani d . 1 . . C
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
C1 0.0327(13) 0.0528(17) 0.0408(16) -0.0030(12) 0.0001(11) 0.0033(13)
C11 0.0453(15) 0.0552(18) 0.0453(17) 0.0082(13) -0.0050(13) 0.0008(14)
N1 0.0377(12) 0.0565(15) 0.0398(14) 0.0044(12) -0.0018(10) -0.0042(12)
C2 0.0362(12) 0.0496(16) 0.0417(17) 0.0021(11) 0.0017(11) -0.0062(13)
C3 0.0364(14) 0.061(2) 0.0505(19) 0.0020(14) 0.0046(13) -0.0134(16)
C4 0.0522(17) 0.0472(17) 0.066(2) -0.0069(14) 0.0098(16) -0.0146(16)
C5 0.0510(17) 0.055(2) 0.059(2) 0.0131(16) 0.0031(15) -0.0155(18)
C6 0.0404(14) 0.0540(19) 0.0494(18) 0.0080(13) 0.0039(13) -0.0109(15)
C7 0.0367(13) 0.0534(17) 0.0358(16) 0.0024(12) 0.0044(11) -0.0024(14)
N2 0.0333(11) 0.0502(14) 0.0473(15) -0.0005(10) 0.0022(10) -0.0037(12)
C8 0.0324(12) 0.0503(17) 0.0462(17) -0.0015(12) -0.0011(11) -0.0009(13)
C81 0.0401(14) 0.0551(18) 0.063(2) -0.0069(14) 0.0030(14) -0.0013(16)
C9 0.0328(12) 0.0379(14) 0.0456(16) 0.0002(10) 0.0003(11) -0.0011(12)
C10 0.0367(12) 0.0382(13) 0.0447(16) 0.0004(11) -0.0038(11) -0.0044(12)
C12 0.0391(13) 0.0401(14) 0.0332(14) -0.0006(11) -0.0045(11) -0.0005(11)
C13 0.0398(13) 0.0405(14) 0.0343(14) 0.0001(11) -0.0039(11) 0.0006(11)
C14 0.0470(15) 0.0408(14) 0.0401(16) 0.0050(12) -0.0003(12) -0.0001(12)
C15 0.0619(18) 0.0394(14) 0.0452(18) -0.0082(14) -0.0019(14) 0.0043(14)
C16 0.0622(18) 0.0496(17) 0.048(2) -0.0151(15) 0.0014(15) 0.0018(15)
C17 0.0487(16) 0.0538(18) 0.0477(17) -0.0080(14) 0.0069(13) 0.0029(14)
C18 0.0445(14) 0.0441(15) 0.0380(15) -0.0008(12) 0.0031(11) 0.0001(12)
C19 0.0405(13) 0.0535(17) 0.0413(16) 0.0042(12) 0.0029(12) 0.0001(13)
C20 0.0453(14) 0.0404(15) 0.0357(14) 0.0082(11) -0.0030(12) 0.0014(12)
C21 0.0502(16) 0.0474(17) 0.0504(19) 0.0132(13) -0.0044(14) -0.0043(14)
C22 0.0609(18) 0.0419(15) 0.058(2) 0.0131(14) -0.0127(15) -0.0115(14)
C23 0.0575(18) 0.0382(15) 0.061(2) 0.0008(13) -0.0169(15) -0.0051(14)
C24 0.0446(14) 0.0474(16) 0.0480(18) -0.0009(13) -0.0080(13) -0.0034(14)
C25 0.0444(14) 0.0410(15) 0.0337(14) 0.0066(12) -0.0075(12) -0.0025(12)
C1A 0.0300(11) 0.0492(15) 0.0391(15) -0.0010(11) 0.0022(10) -0.0021(12)
C11A 0.0449(15) 0.0563(18) 0.0456(17) -0.0088(13) -0.0045(13) -0.0014(14)
N1A 0.0321(10) 0.0518(14) 0.0416(13) 0.0020(10) -0.0002(9) 0.0011(11)
C2A 0.0364(13) 0.0530(17) 0.0378(16) 0.0028(12) 0.0031(11) 0.0096(14)
C3A 0.0379(14) 0.060(2) 0.0518(19) 0.0111(14) 0.0019(13) 0.0102(15)
C4A 0.0445(16) 0.060(2) 0.070(3) 0.0048(15) 0.0115(17) 0.0264(18)
C5A 0.0474(16) 0.0486(17) 0.069(2) -0.0055(14) 0.0053(15) 0.0121(16)
C6A 0.0347(14) 0.057(2) 0.055(2) -0.0004(13) 0.0036(13) 0.0096(16)
C7A 0.0343(12) 0.0484(15) 0.0439(16) -0.0010(11) 0.0036(11) 0.0071(14)
N2A 0.0347(12) 0.0543(16) 0.0475(15) 0.0024(11) 0.0018(10) 0.0013(13)
C8A 0.0312(12) 0.0449(16) 0.0447(16) 0.0024(11) -0.0010(11) -0.0047(13)
C81A 0.0398(15) 0.0508(16) 0.064(2) 0.0057(13) 0.0035(14) 0.0046(15)
C9A 0.0328(12) 0.0365(13) 0.0449(16) -0.0021(10) -0.0004(11) -0.0016(12)
C10A 0.0334(11) 0.0372(13) 0.0446(16) 0.0002(10) -0.0040(11) 0.0020(12)
C12A 0.0380(13) 0.0401(14) 0.0372(15) -0.0045(11) -0.0017(11) 0.0010(11)
C13A 0.0419(13) 0.0427(14) 0.0355(15) -0.0024(12) 0.0010(11) -0.0031(12)
C14A 0.0469(15) 0.0447(16) 0.0397(16) -0.0022(13) 0.0013(12) 0.0004(13)
C15A 0.0580(17) 0.0425(15) 0.0466(18) 0.0017(13) 0.0026(14) -0.0033(14)
C16A 0.0586(17) 0.0496(18) 0.052(2) 0.0109(15) 0.0051(15) -0.0078(14)
C17A 0.0455(15) 0.0540(17) 0.0455(16) 0.0035(13) 0.0062(13) -0.0075(14)
C18A 0.0435(14) 0.0489(15) 0.0382(15) 0.0029(12) 0.0018(12) -0.0072(13)
C19A 0.0458(15) 0.0509(16) 0.0374(15) -0.0071(12) 0.0067(12) -0.0013(13)
C20A 0.0418(14) 0.0478(16) 0.0418(17) -0.0064(12) -0.0024(12) 0.0013(13)
C21A 0.0485(15) 0.0522(17) 0.0397(16) -0.0139(13) -0.0022(12) 0.0055(13)
C22A 0.0653(19) 0.0449(16) 0.0465(18) -0.0118(15) -0.0092(15) 0.0089(13)
C23A 0.0536(16) 0.0464(17) 0.057(2) 0.0004(14) -0.0091(15) 0.0046(14)
C24A 0.0463(15) 0.0436(16) 0.0489(18) 0.0022(13) -0.0051(13) 0.0001(14)
C25A 0.0405(13) 0.0432(15) 0.0374(15) -0.0036(11) -0.0047(11) 0.0050(12)
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
C1 N1 . 1.266(4) yes
C1 C9 . 1.492(4) ?
C1 C11 . 1.505(4) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
N1 C2 . 1.417(4) yes
C2 C3 . 1.395(4) ?
C2 C7 . 1.411(4) yes
C3 C4 . 1.373(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.395(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.359(5) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.411(4) ?
C6 H6 . 0.9500 ?
C7 N2 . 1.416(4) yes
N2 C8 . 1.291(4) yes
C8 C9 . 1.491(4) yes
C8 C81 . 1.497(4) ?
C81 H81A . 0.9800 ?
C81 H81B . 0.9800 ?
C81 H81C . 0.9800 ?
C9 C10 . 1.335(4) ?
C10 C12 . 1.489(4) ?
C10 H10 . 0.9500 ?
C12 C13 . 1.412(4) ?
C12 C25 . 1.415(4) ?
C13 C14 . 1.436(4) ?
C13 C18 . 1.444(4) ?
C14 C15 . 1.362(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.429(5) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.338(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.430(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.393(4) ?
C19 C20 . 1.395(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.426(4) ?
C20 C25 . 1.445(4) ?
C21 C22 . 1.363(5) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.406(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.357(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.431(4) ?
C24 H24 . 0.9500 ?
C1A N1A . 1.282(4) yes
C1A C9A . 1.497(4) yes
C1A C11A . 1.504(4) ?
C11A H11D . 0.9800 ?
C11A H11E . 0.9800 ?
C11A H11F . 0.9800 ?
N1A C2A . 1.409(4) yes
C2A C3A . 1.407(4) ?
C2A C7A . 1.417(4) yes
C3A C4A . 1.389(5) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.399(5) ?
C4A H4A . 0.9500 ?
C5A C6A . 1.381(5) ?
C5A H5A . 0.9500 ?
C6A C7A . 1.390(4) ?
C6A H6A . 0.9500 ?
C7A N2A . 1.417(4) yes
N2A C8A . 1.267(4) yes
C8A C9A . 1.504(4) yes
C8A C81A . 1.509(4) ?
C81A H81D . 0.9800 ?
C81A H81E . 0.9800 ?
C81A H81F . 0.9800 ?
C9A C10A . 1.321(4) ?
C10A C12A . 1.493(4) ?
C10A H10A . 0.9500 ?
C12A C13A . 1.410(4) ?
C12A C25A . 1.421(4) ?
C13A C18A . 1.435(4) ?
C13A C14A . 1.436(4) ?
C14A C15A . 1.357(4) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.416(5) ?
C15A H15A . 0.9500 ?
C16A C17A . 1.354(5) ?
C16A H16A . 0.9500 ?
C17A C18A . 1.437(4) ?
C17A H17A . 0.9500 ?
C18A C19A . 1.394(4) ?
C19A C20A . 1.392(4) ?
C19A H19A . 0.9500 ?
C20A C21A . 1.427(4) ?
C20A C25A . 1.443(4) ?
C21A C22A . 1.353(5) ?
C21A H21A . 0.9500 ?
C22A C23A . 1.424(5) ?
C22A H22A . 0.9500 ?
C23A C24A . 1.355(5) ?
C23A H23A . 0.9500 ?
C24A C25A . 1.424(4) ?
C24A H24A . 0.9500 ?