#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202282.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_2202282
loop_
_publ_author_name
'Li, Xiao-Fang'
'Feng, Ya-Qing'
'Gao, Bo'
'Li, Nan'
_publ_section_title
;
3,10-Bis(2,6-dichlorophenyl)-4,11-diphenyl-1,8-dioxa-2,9-
diazadispiro[4.1.4.3]tetradeca-2,9-dien-6-one
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1638
_journal_page_last               o1639
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C34 H24 Cl4 N2 O3'
_chemical_formula_moiety         'C34 H24 Cl4 N2 O3'
_chemical_formula_sum            'C34 H24 Cl4 N2 O3'
_chemical_formula_weight         650.35
_chemical_melting_point_gt       573
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.490(6)
_cell_angle_beta                 96.563(6)
_cell_angle_gamma                108.739(5)
_cell_formula_units_Z            2
_cell_length_a                   8.764(3)
_cell_length_b                   12.872(4)
_cell_length_c                   14.284(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1504.5(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.436
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2202282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.03999(7) 0.27558(6) 0.25419(5) 0.0635(2) Uani d . 1 . . Cl
Cl2 0.55465(8) 0.64892(5) 0.37205(5) 0.06084(19) Uani d . 1 . . Cl
Cl3 1.31209(9) 0.82150(7) 0.40697(6) 0.0855(3) Uani d . 1 . . Cl
Cl4 0.77817(10) 0.92213(7) 0.27271(7) 0.0904(3) Uani d . 1 . . Cl
N1 0.3035(2) 0.45549(15) 0.15312(13) 0.0411(4) Uani d . 1 . . N
N2 0.9488(2) 0.68292(14) 0.32931(12) 0.0396(4) Uani d . 1 . . N
O1 0.59813(18) 0.64957(12) 0.13462(11) 0.0441(4) Uani d . 1 . . O
O2 0.40215(16) 0.44176(12) 0.08402(9) 0.0395(3) Uani d . 1 . . O
O3 0.88276(17) 0.58594(11) 0.26504(10) 0.0404(3) Uani d . 1 . . O
C1 0.6633(2) 0.58155(16) 0.14428(13) 0.0318(4) Uani d . 1 . . C
C2 0.5642(2) 0.45652(16) 0.13270(14) 0.0332(4) Uani d . 1 . . C
C3 0.6414(3) 0.39096(17) 0.07194(15) 0.0383(5) Uani d . 1 . . C
H3A 0.5888 0.3127 0.0747 0.046 Uiso calc R 1 . . H
H3B 0.6233 0.4046 0.0064 0.046 Uiso calc R 1 . . H
C4 0.8232(3) 0.42115(17) 0.10408(16) 0.0413(5) Uani d . 1 . . C
H4A 0.8670 0.3779 0.0629 0.050 Uiso calc R 1 . . H
H4B 0.8413 0.4031 0.1681 0.050 Uiso calc R 1 . . H
C5 0.9126(3) 0.54396(17) 0.10185(16) 0.0416(5) Uani d . 1 . . C
H5A 1.0285 0.5601 0.1209 0.050 Uiso calc R 1 . . H
H5B 0.8962 0.5620 0.0376 0.050 Uiso calc R 1 . . H
C6 0.8509(2) 0.61443(16) 0.16813(14) 0.0340(4) Uani d . 1 . . C
C7 0.5294(2) 0.42083(15) 0.23164(14) 0.0319(4) Uani d . 1 . . C
H7 0.6147 0.4688 0.2815 0.038 Uiso calc R 1 . . H
C8 0.3727(2) 0.44674(16) 0.23417(15) 0.0347(4) Uani d . 1 . . C
C9 0.3014(2) 0.45820(17) 0.32189(15) 0.0385(5) Uani d . 1 . . C
C10 0.1564(3) 0.38208(19) 0.34074(17) 0.0471(6) Uani d . 1 . . C
C11 0.1020(3) 0.3907(2) 0.4275(2) 0.0591(7) Uani d . 1 . . C
H11 0.0067 0.3384 0.4390 0.071 Uiso calc R 1 . . H
C12 0.1890(4) 0.4764(3) 0.4963(2) 0.0648(8) Uani d . 1 . . C
H12 0.1538 0.4809 0.5550 0.078 Uiso calc R 1 . . H
C13 0.3279(3) 0.5559(2) 0.47931(18) 0.0588(7) Uani d . 1 . . C
H13 0.3844 0.6155 0.5251 0.071 Uiso calc R 1 . . H
C14 0.3819(3) 0.54566(19) 0.39295(16) 0.0451(5) Uani d . 1 . . C
C15 0.5063(2) 0.30010(16) 0.24106(14) 0.0344(4) Uani d . 1 . . C
C16 0.3723(3) 0.21544(18) 0.19175(18) 0.0489(6) Uani d . 1 . . C
H16 0.2924 0.2324 0.1536 0.059 Uiso calc R 1 . . H
C17 0.3572(3) 0.1059(2) 0.1991(2) 0.0635(7) Uani d . 1 . . C
H17 0.2668 0.0497 0.1662 0.076 Uiso calc R 1 . . H
C18 0.4752(4) 0.0802(2) 0.2548(2) 0.0662(8) Uani d . 1 . . C
H18 0.4647 0.0066 0.2595 0.079 Uiso calc R 1 . . H
C19 0.6082(3) 0.1627(2) 0.3033(2) 0.0608(7) Uani d . 1 . . C
H19 0.6882 0.1452 0.3410 0.073 Uiso calc R 1 . . H
C20 0.6237(3) 0.27243(18) 0.29632(16) 0.0432(5) Uani d . 1 . . C
H20 0.7146 0.3281 0.3293 0.052 Uiso calc R 1 . . H
C21 0.9317(2) 0.74177(16) 0.17737(14) 0.0365(5) Uani d . 1 . . C
H21 0.8465 0.7733 0.1584 0.044 Uiso calc R 1 . . H
C22 0.9776(2) 0.76717(16) 0.28378(15) 0.0359(5) Uani d . 1 . . C
C23 1.0512(3) 0.87850(17) 0.33915(15) 0.0408(5) Uani d . 1 . . C
C24 1.2006(3) 0.9107(2) 0.39804(18) 0.0543(6) Uani d . 1 . . C
C25 1.2671(4) 1.0143(2) 0.4501(2) 0.0723(8) Uani d . 1 . . C
H25 1.3674 1.0335 0.4886 0.087 Uiso calc R 1 . . H
C26 1.1850(4) 1.0884(2) 0.4447(2) 0.0761(9) Uani d . 1 . . C
H26 1.2301 1.1583 0.4791 0.091 Uiso calc R 1 . . H
C27 1.0369(4) 1.0597(2) 0.3889(2) 0.0682(8) Uani d . 1 . . C
H27 0.9804 1.1097 0.3858 0.082 Uiso calc R 1 . . H
C28 0.9717(3) 0.95663(19) 0.33729(17) 0.0513(6) Uani d . 1 . . C
C29 1.0699(3) 0.78736(17) 0.12068(16) 0.0459(6) Uani d . 1 . . C
C30 1.0403(4) 0.8371(2) 0.04126(19) 0.0694(8) Uani d . 1 . . C
H30 0.9381 0.8432 0.0244 0.083 Uiso calc R 1 . . H
C31 1.1635(6) 0.8782(3) -0.0137(2) 0.0978(13) Uani d . 1 . . C
H31 1.1429 0.9111 -0.0673 0.117 Uiso calc R 1 . . H
C32 1.3136(6) 0.8699(3) 0.0110(3) 0.1092(17) Uani d . 1 . . C
H32 1.3953 0.8976 -0.0256 0.131 Uiso calc R 1 . . H
C33 1.3451(4) 0.8213(3) 0.0893(3) 0.0874(12) Uani d . 1 . . C
H33 1.4477 0.8156 0.1057 0.105 Uiso calc R 1 . . H
C34 1.2228(3) 0.7802(2) 0.1445(2) 0.0605(7) Uani d . 1 . . C
H34 1.2446 0.7475 0.1979 0.073 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 0.0438(3) 0.0618(4) 0.0779(5) 0.0058(3) 0.0125(3) 0.0125(3)
Cl2 0.0629(4) 0.0495(3) 0.0620(4) 0.0085(3) 0.0193(3) -0.0116(3)
Cl3 0.0647(5) 0.0823(5) 0.0986(6) 0.0319(4) -0.0318(4) -0.0205(4)
Cl4 0.0851(6) 0.0873(6) 0.1067(7) 0.0583(5) -0.0174(5) -0.0217(5)
N1 0.0346(9) 0.0449(10) 0.0425(11) 0.0108(8) 0.0074(8) 0.0065(8)
N2 0.0399(10) 0.0372(10) 0.0368(10) 0.0079(8) 0.0013(8) 0.0027(8)
O1 0.0421(8) 0.0374(8) 0.0519(10) 0.0144(7) 0.0018(7) 0.0022(7)
O2 0.0359(8) 0.0468(8) 0.0313(8) 0.0087(6) 0.0029(6) 0.0032(6)
O3 0.0454(8) 0.0320(7) 0.0377(8) 0.0064(6) -0.0007(6) 0.0057(6)
C1 0.0393(11) 0.0340(10) 0.0228(10) 0.0125(9) 0.0071(8) 0.0029(8)
C2 0.0326(10) 0.0336(10) 0.0301(11) 0.0076(8) 0.0028(8) 0.0016(8)
C3 0.0457(12) 0.0326(10) 0.0333(11) 0.0082(9) 0.0103(9) -0.0011(9)
C4 0.0461(12) 0.0344(11) 0.0465(13) 0.0157(9) 0.0154(10) 0.0018(9)
C5 0.0372(11) 0.0375(11) 0.0498(13) 0.0099(9) 0.0136(10) 0.0028(10)
C6 0.0355(11) 0.0312(10) 0.0333(11) 0.0082(8) 0.0055(8) 0.0051(8)
C7 0.0320(10) 0.0309(10) 0.0306(11) 0.0079(8) 0.0055(8) 0.0003(8)
C8 0.0342(11) 0.0312(10) 0.0375(12) 0.0091(8) 0.0063(9) 0.0045(8)
C9 0.0398(11) 0.0429(12) 0.0404(12) 0.0212(9) 0.0106(9) 0.0114(9)
C10 0.0433(12) 0.0537(14) 0.0538(14) 0.0237(11) 0.0141(11) 0.0197(11)
C11 0.0532(15) 0.0723(18) 0.0675(18) 0.0303(13) 0.0305(14) 0.0293(15)
C12 0.0795(19) 0.088(2) 0.0498(16) 0.0489(17) 0.0314(15) 0.0228(15)
C13 0.0702(17) 0.0704(17) 0.0469(15) 0.0355(14) 0.0190(13) 0.0053(13)
C14 0.0495(13) 0.0502(13) 0.0437(13) 0.0244(11) 0.0147(11) 0.0079(10)
C15 0.0390(11) 0.0310(10) 0.0340(11) 0.0102(8) 0.0140(9) 0.0026(8)
C16 0.0448(13) 0.0382(12) 0.0583(15) 0.0082(10) 0.0073(11) -0.0006(11)
C17 0.0585(16) 0.0354(13) 0.086(2) 0.0013(11) 0.0198(15) -0.0055(13)
C18 0.0775(19) 0.0355(13) 0.094(2) 0.0214(13) 0.0343(17) 0.0141(14)
C19 0.0712(18) 0.0519(15) 0.0734(18) 0.0338(14) 0.0195(14) 0.0204(13)
C20 0.0467(13) 0.0424(12) 0.0432(13) 0.0173(10) 0.0097(10) 0.0067(10)
C21 0.0367(11) 0.0311(10) 0.0386(12) 0.0076(8) 0.0043(9) 0.0042(9)
C22 0.0339(11) 0.0345(11) 0.0378(12) 0.0098(8) 0.0049(9) 0.0028(9)
C23 0.0443(12) 0.0362(11) 0.0376(12) 0.0077(9) 0.0084(10) 0.0012(9)
C24 0.0518(14) 0.0514(14) 0.0516(15) 0.0103(11) 0.0026(11) -0.0050(11)
C25 0.0598(17) 0.0658(18) 0.0679(19) -0.0011(14) -0.0017(14) -0.0188(15)
C26 0.094(2) 0.0420(15) 0.075(2) 0.0010(15) 0.0211(18) -0.0164(14)
C27 0.096(2) 0.0393(14) 0.0703(19) 0.0223(14) 0.0225(17) -0.0009(13)
C28 0.0617(15) 0.0432(13) 0.0485(14) 0.0176(11) 0.0083(12) 0.0015(11)
C29 0.0569(15) 0.0303(11) 0.0409(13) 0.0003(10) 0.0141(11) -0.0018(9)
C30 0.100(2) 0.0452(14) 0.0529(16) 0.0053(14) 0.0215(15) 0.0088(12)
C31 0.163(4) 0.0525(18) 0.065(2) 0.004(2) 0.055(3) 0.0096(15)
C32 0.139(4) 0.0499(19) 0.115(3) -0.019(2) 0.088(3) -0.017(2)
C33 0.069(2) 0.0599(18) 0.112(3) -0.0101(15) 0.047(2) -0.0325(19)
C34 0.0502(15) 0.0503(14) 0.0684(17) 0.0006(11) 0.0181(13) -0.0119(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
Cl1 C10 . 1.731(3) ?
Cl2 C14 . 1.738(2) ?
Cl3 C24 . 1.733(3) ?
Cl4 C28 . 1.738(3) ?
N1 C8 . 1.275(3) ?
N1 O2 . 1.421(2) ?
N2 C22 . 1.279(3) ?
N2 O3 . 1.404(2) ?
O1 C1 . 1.198(2) ?
O2 C2 . 1.455(2) ?
O3 C6 . 1.478(2) ?
C1 C2 . 1.549(3) ?
C1 C6 . 1.549(3) ?
C2 C3 . 1.519(3) ?
C2 C7 . 1.553(3) ?
C3 C4 . 1.519(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.527(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.520(3) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C21 . 1.551(3) ?
C7 C8 . 1.517(3) ?
C7 C15 . 1.520(3) ?
C7 H7 . 0.9800 ?
C8 C9 . 1.481(3) ?
C9 C14 . 1.394(3) ?
C9 C10 . 1.402(3) ?
C10 C11 . 1.386(3) ?
C11 C12 . 1.373(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.376(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.382(3) ?
C13 H13 . 0.9300 ?
C15 C20 . 1.379(3) ?
C15 C16 . 1.390(3) ?
C16 C17 . 1.386(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.373(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.368(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.388(3) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.509(3) ?
C21 C29 . 1.519(3) ?
C21 H21 . 0.9800 ?
C22 C23 . 1.486(3) ?
C23 C24 . 1.393(3) ?
C23 C28 . 1.395(3) ?
C24 C25 . 1.384(4) ?
C25 C26 . 1.369(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.366(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.376(3) ?
C27 H27 . 0.9300 ?
C29 C34 . 1.378(4) ?
C29 C30 . 1.385(4) ?
C30 C31 . 1.398(4) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.363(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.366(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.395(4) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?