#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202493.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_2202493
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1376
_journal_page_last  o1378
_publ_section_title
;
2,2'-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(1-tetralone)
;
loop_
_publ_author_name
  'Daqing Shi'
  'Liangce Rong'
  'Juxian Wang'
  'Xiangshan Wang'
  'Hongwen Hu'
_chemical_formula_moiety  'C34 H28 Cl2 O2'
_chemical_formula_sum  'C34 H28 Cl2 O2'
_chemical_formula_iupac  'C34 H28 Cl2 O2'
_chemical_formula_weight  539.46
_chemical_melting_point  '491-493 '
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.411(2)
_cell_length_b  10.9750(10)
_cell_length_c  13.296(2)
_cell_angle_alpha  103.540(10)
_cell_angle_beta  112.970(10)
_cell_angle_gamma  93.890(10)
_cell_volume  1338.2(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.339
_diffrn_ambient_temperature  294(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 0.46763(6) -0.12191(5) 0.31639(5) 0.05752(17) Uani d . 1 . . Cl
  Cl2 -0.32745(6) 0.16497(6) 0.24082(5) 0.0678(2) Uani d . 1 . . Cl
  O1 0.26254(14) 0.47766(13) 0.03461(11) 0.0540(4) Uani d . 1 . . O
  O2 0.26291(16) 0.64897(12) 0.46526(11) 0.0571(4) Uani d . 1 . . O
  C1 0.40741(19) 0.01511(16) 0.28585(16) 0.0390(4) Uani d . 1 . . C
  C2 0.3391(2) 0.01562(17) 0.17461(16) 0.0465(5) Uani d . 1 . . C
  H2 0.3218 -0.0575 0.1158 0.056 Uiso calc R 1 . . H
  C3 0.2964(2) 0.12577(17) 0.15090(15) 0.0429(5) Uani d . 1 . . C
  H3 0.2492 0.1256 0.0753 0.052 Uiso calc R 1 . . H
  C4 0.32177(18) 0.23713(16) 0.23681(14) 0.0357(4) Uani d . 1 . . C
  C5 0.3885(2) 0.23150(17) 0.34802(15) 0.0435(5) Uani d . 1 . . C
  H5 0.4043 0.3036 0.4074 0.052 Uiso calc R 1 . . H
  C6 0.4324(2) 0.12182(17) 0.37330(16) 0.0440(5) Uani d . 1 . . C
  H6 0.4781 0.1206 0.4486 0.053 Uiso calc R 1 . . H
  C7 0.28695(18) 0.35986(16) 0.20678(14) 0.0359(4) Uani d . 1 . . C
  H7 0.2124 0.3351 0.1289 0.043 Uiso calc R 1 . . H
  C8 0.41883(18) 0.43099(17) 0.20320(15) 0.0389(4) Uani d . 1 . . C
  H8 0.4620 0.3627 0.1739 0.047 Uiso calc R 1 . . H
  C9 0.53717(19) 0.50844(19) 0.31668(16) 0.0483(5) Uani d . 1 . . C
  H9A 0.5029 0.5790 0.3516 0.058 Uiso calc R 1 . . H
  H9B 0.5659 0.4552 0.3677 0.058 Uiso calc R 1 . . H
  C10 0.6637(2) 0.5593(2) 0.29875(18) 0.0546(5) Uani d . 1 . . C
  H10A 0.7353 0.6130 0.3709 0.065 Uiso calc R 1 . . H
  H10B 0.7046 0.4884 0.2725 0.065 Uiso calc R 1 . . H
  C11 0.62387(19) 0.63492(17) 0.21344(16) 0.0419(5) Uani d . 1 . . C
  C12 0.7213(2) 0.7338(2) 0.22015(18) 0.0537(5) Uani d . 1 . . C
  H12 0.8129 0.7524 0.2774 0.064 Uiso calc R 1 . . H
  C13 0.6836(2) 0.8039(2) 0.1434(2) 0.0613(6) Uani d . 1 . . C
  H13 0.7494 0.8702 0.1497 0.074 Uiso calc R 1 . . H
  C14 0.5484(2) 0.7766(2) 0.05667(18) 0.0574(6) Uani d . 1 . . C
  H14 0.5229 0.8243 0.0048 0.069 Uiso calc R 1 . . H
  C15 0.4524(2) 0.67827(18) 0.04805(16) 0.0472(5) Uani d . 1 . . C
  H15 0.3619 0.6586 -0.0110 0.057 Uiso calc R 1 . . H
  C16 0.48817(18) 0.60779(16) 0.12610(15) 0.0372(4) Uani d . 1 . . C
  C17 0.37838(19) 0.50442(17) 0.11436(15) 0.0389(4) Uani d . 1 . . C
  C18 -0.16661(19) 0.24110(18) 0.25482(17) 0.0430(5) Uani d . 1 . . C
  C19 -0.0730(2) 0.32180(18) 0.35748(17) 0.0472(5) Uani d . 1 . . C
  H19 -0.0943 0.3361 0.4205 0.057 Uiso calc R 1 . . H
  C20 0.0544(2) 0.38200(17) 0.36625(16) 0.0418(5) Uani d . 1 . . C
  H20 0.1183 0.4360 0.4363 0.050 Uiso calc R 1 . . H
  C21 0.08899(18) 0.36399(16) 0.27367(14) 0.0351(4) Uani d . 1 . . C
  C22 -0.00811(19) 0.27985(18) 0.17199(15) 0.0456(5) Uani d . 1 . . C
  H22 0.0127 0.2640 0.1087 0.055 Uiso calc R 1 . . H
  C23 -0.1347(2) 0.21895(19) 0.16212(16) 0.0485(5) Uani d . 1 . . C
  H23 -0.1980 0.1631 0.0929 0.058 Uiso calc R 1 . . H
  C24 0.22459(18) 0.43878(16) 0.28373(14) 0.0349(4) Uani d . 1 . . C
  H24 0.2945 0.4546 0.3626 0.042 Uiso calc R 1 . . H
  C25 0.19947(18) 0.57050(16) 0.26492(14) 0.0361(4) Uani d . 1 . . C
  H25 0.2775 0.6023 0.2489 0.043 Uiso calc R 1 . . H
  C26 0.06263(19) 0.57157(17) 0.16419(15) 0.0437(5) Uani d . 1 . . C
  H26A 0.0537 0.5081 0.0962 0.052 Uiso calc R 1 . . H
  H26B -0.0184 0.5505 0.1798 0.052 Uiso calc R 1 . . H
  C27 0.0651(2) 0.70260(18) 0.14470(16) 0.0502(5) Uani d . 1 . . C
  H27A 0.1381 0.7179 0.1187 0.060 Uiso calc R 1 . . H
  H27B -0.0253 0.7045 0.0852 0.060 Uiso calc R 1 . . H
  C28 0.09294(18) 0.80685(17) 0.25047(16) 0.0416(5) Uani d . 1 . . C
  C29 0.0560(2) 0.9253(2) 0.2449(2) 0.0553(6) Uani d . 1 . . C
  H29 0.0134 0.9403 0.1742 0.066 Uiso calc R 1 . . H
  C30 0.0809(2) 1.0201(2) 0.3412(2) 0.0661(7) Uani d . 1 . . C
  H30 0.0561 1.0988 0.3353 0.079 Uiso calc R 1 . . H
  C31 0.1425(2) 1.0000(2) 0.4469(2) 0.0658(6) Uani d . 1 . . C
  H31 0.1578 1.0643 0.5121 0.079 Uiso calc R 1 . . H
  C32 0.1811(2) 0.88434(19) 0.45544(18) 0.0529(5) Uani d . 1 . . C
  H32 0.2233 0.8707 0.5268 0.064 Uiso calc R 1 . . H
  C33 0.15758(19) 0.78711(16) 0.35800(16) 0.0396(4) Uani d . 1 . . C
  C34 0.20949(18) 0.66681(17) 0.37178(15) 0.0383(4) 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
  Cl1 0.0692(4) 0.0426(3) 0.0719(4) 0.0213(3) 0.0355(3) 0.0227(3)
  Cl2 0.0474(3) 0.0867(4) 0.0790(4) 0.0038(3) 0.0319(3) 0.0334(3)
  O1 0.0424(8) 0.0706(10) 0.0424(8) 0.0009(7) 0.0084(7) 0.0231(7)
  O2 0.0809(10) 0.0448(8) 0.0329(8) 0.0155(7) 0.0112(7) 0.0089(6)
  C1 0.0390(11) 0.0359(10) 0.0474(12) 0.0079(8) 0.0229(9) 0.0126(9)
  C2 0.0563(13) 0.0347(11) 0.0455(12) 0.0044(9) 0.0239(10) 0.0022(9)
  C3 0.0467(11) 0.0440(11) 0.0335(10) 0.0058(9) 0.0141(9) 0.0081(9)
  C4 0.0325(10) 0.0381(10) 0.0382(10) 0.0061(8) 0.0170(8) 0.0103(8)
  C5 0.0518(12) 0.0394(11) 0.0371(11) 0.0119(9) 0.0184(9) 0.0060(8)
  C6 0.0490(12) 0.0454(12) 0.0405(11) 0.0124(9) 0.0190(9) 0.0158(9)
  C7 0.0342(10) 0.0400(10) 0.0311(9) 0.0060(8) 0.0118(8) 0.0095(8)
  C8 0.0369(10) 0.0405(10) 0.0399(10) 0.0085(8) 0.0151(9) 0.0135(8)
  C9 0.0401(11) 0.0558(13) 0.0442(12) 0.0064(10) 0.0088(9) 0.0222(10)
  C10 0.0358(11) 0.0608(13) 0.0619(13) 0.0078(10) 0.0106(10) 0.0255(11)
  C11 0.0388(11) 0.0405(11) 0.0501(12) 0.0101(9) 0.0221(10) 0.0122(9)
  C12 0.0402(12) 0.0587(13) 0.0621(14) 0.0042(10) 0.0232(11) 0.0154(11)
  C13 0.0646(15) 0.0539(14) 0.0789(16) 0.0027(12) 0.0424(14) 0.0235(12)
  C14 0.0706(15) 0.0574(14) 0.0607(14) 0.0144(12) 0.0372(13) 0.0289(11)
  C15 0.0533(12) 0.0511(12) 0.0439(11) 0.0130(10) 0.0246(10) 0.0171(10)
  C16 0.0381(10) 0.0378(10) 0.0404(10) 0.0108(8) 0.0214(9) 0.0096(8)
  C17 0.0374(11) 0.0432(11) 0.0369(10) 0.0109(9) 0.0165(9) 0.0099(8)
  C18 0.0373(11) 0.0477(12) 0.0545(13) 0.0150(9) 0.0228(10) 0.0251(10)
  C19 0.0598(13) 0.0467(12) 0.0497(13) 0.0167(10) 0.0351(11) 0.0167(10)
  C20 0.0506(12) 0.0368(11) 0.0403(11) 0.0098(9) 0.0218(9) 0.0096(8)
  C21 0.0377(10) 0.0346(10) 0.0350(10) 0.0111(8) 0.0148(8) 0.0126(8)
  C22 0.0440(12) 0.0575(13) 0.0362(11) 0.0047(10) 0.0205(9) 0.0100(10)
  C23 0.0401(11) 0.0597(13) 0.0388(11) 0.0032(10) 0.0112(9) 0.0128(10)
  C24 0.0354(10) 0.0376(10) 0.0291(9) 0.0073(8) 0.0109(8) 0.0091(8)
  C25 0.0353(10) 0.0380(10) 0.0333(10) 0.0076(8) 0.0124(8) 0.0099(8)
  C26 0.0439(11) 0.0430(11) 0.0359(10) 0.0095(9) 0.0085(9) 0.0105(9)
  C27 0.0483(12) 0.0558(13) 0.0429(12) 0.0131(10) 0.0099(10) 0.0226(10)
  C28 0.0321(10) 0.0413(11) 0.0528(12) 0.0075(9) 0.0168(9) 0.0177(9)
  C29 0.0439(12) 0.0523(13) 0.0733(15) 0.0149(10) 0.0198(11) 0.0306(12)
  C30 0.0593(15) 0.0427(13) 0.099(2) 0.0228(11) 0.0328(14) 0.0213(13)
  C31 0.0722(16) 0.0449(13) 0.0806(18) 0.0170(12) 0.0387(14) 0.0043(12)
  C32 0.0591(14) 0.0464(12) 0.0552(13) 0.0134(10) 0.0274(11) 0.0105(10)
  C33 0.0370(10) 0.0354(10) 0.0472(11) 0.0066(8) 0.0193(9) 0.0101(9)
  C34 0.0356(10) 0.0379(10) 0.0359(11) 0.0047(8) 0.0104(9) 0.0091(8)
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 C1 . 1.7420(18) yes
  Cl2 C18 . 1.7409(19) yes
  O1 C17 . 1.214(2) yes
  O2 C34 . 1.217(2) yes
  C1 C6 . 1.370(2) ?
  C1 C2 . 1.370(2) ?
  C2 C3 . 1.379(2) ?
  C2 H2 . 0.93 ?
  C3 C4 . 1.391(2) ?
  C3 H3 . 0.93 ?
  C4 C5 . 1.386(2) ?
  C4 C7 . 1.520(2) yes
  C5 C6 . 1.384(2) ?
  C5 H5 . 0.93 ?
  C6 H6 . 0.93 ?
  C7 C24 . 1.549(2) yes
  C7 C8 . 1.555(2) yes
  C7 H7 . 0.98 ?
  C8 C9 . 1.524(2) ?
  C8 C17 . 1.525(2) ?
  C8 H8 . 0.98 ?
  C9 C10 . 1.521(3) ?
  C9 H9A . 0.97 ?
  C9 H9B . 0.97 ?
  C10 C11 . 1.506(3) ?
  C10 H10A . 0.97 ?
  C10 H10B . 0.97 ?
  C11 C16 . 1.391(2) ?
  C11 C12 . 1.396(3) ?
  C12 C13 . 1.372(3) ?
  C12 H12 . 0.93 ?
  C13 C14 . 1.384(3) ?
  C13 H13 . 0.93 ?
  C14 C15 . 1.372(3) ?
  C14 H14 . 0.93 ?
  C15 C16 . 1.388(2) ?
  C15 H15 . 0.93 ?
  C16 C17 . 1.490(2) ?
  C18 C19 . 1.370(3) ?
  C18 C23 . 1.371(3) ?
  C19 C20 . 1.390(3) ?
  C19 H19 . 0.93 ?
  C20 C21 . 1.388(2) ?
  C20 H20 . 0.93 ?
  C21 C22 . 1.387(2) ?
  C21 C24 . 1.526(2) yes
  C22 C23 . 1.380(2) ?
  C22 H22 . 0.93 ?
  C23 H23 . 0.93 ?
  C24 C25 . 1.546(2) yes
  C24 H24 . 0.98 ?
  C25 C34 . 1.521(2) ?
  C25 C26 . 1.531(2) ?
  C25 H25 . 0.98 ?
  C26 C27 . 1.520(2) ?
  C26 H26A . 0.97 ?
  C26 H26B . 0.97 ?
  C27 C28 . 1.501(3) ?
  C27 H27A . 0.97 ?
  C27 H27B . 0.97 ?
  C28 C29 . 1.391(3) ?
  C28 C33 . 1.399(2) ?
  C29 C30 . 1.368(3) ?
  C29 H29 . 0.93 ?
  C30 C31 . 1.377(3) ?
  C30 H30 . 0.93 ?
  C31 C32 . 1.373(3) ?
  C31 H31 . 0.93 ?
  C32 C33 . 1.395(3) ?
  C32 H32 . 0.93 ?
  C33 C34 . 1.484(2) ?
_cod_database_code 2202493