#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013141.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_2013141
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o107
_journal_page_last  o110
_publ_section_title
;
Three bis-ortho-diynylarenes (BODA)
;
loop_
_publ_author_name
  'Perera, K. Prasanna U.'
  'Abboud, Khalil A.'
  'Smith Jr, Dennis W.'
  'Krawiec, Mariusz'
_chemical_formula_moiety  'C47 H32'
_chemical_formula_sum  'C47 H32'
_chemical_formula_iupac  'C47 H32'
_chemical_formula_weight  596.73
_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  6.323(3)
_cell_length_b  14.575(4)
_cell_length_c  19.776(4)
_cell_angle_alpha  69.53(3)
_cell_angle_beta  81.20(4)
_cell_angle_gamma  79.14(4)
_cell_volume  1669.3(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.187
_diffrn_ambient_temperature  173(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 -0.0457(5) 0.7671(2) 0.70667(17) 0.0372(8) Uani d . 1 . . C
  C2 -0.0915(6) 0.7211(2) 0.65219(18) 0.0495(9) Uani d . 1 . . C
  H2A -0.1636 0.6629 0.6782 0.074 Uiso calc R 1 . . H
  H2B 0.0452 0.7012 0.6266 0.074 Uiso calc R 1 . . H
  H2C -0.1852 0.7699 0.6171 0.074 Uiso calc R 1 . . H
  C3 -0.2628(5) 0.8088(3) 0.7384(2) 0.0544(10) Uani d . 1 . . C
  H3A -0.3522 0.7558 0.7609 0.082 Uiso calc R 1 . . H
  H3B -0.3372 0.8614 0.6996 0.082 Uiso calc R 1 . . H
  H3C -0.2382 0.8358 0.7750 0.082 Uiso calc R 1 . . H
  C4 0.0834(5) 0.6863(2) 0.76476(16) 0.0334(7) Uani d . 1 . . C
  C5 0.0058(5) 0.6542(2) 0.83755(17) 0.0421(8) Uani d . 1 . . C
  H5A -0.1310 0.6842 0.8529 0.051 Uiso calc R 1 . . H
  C6 0.1251(6) 0.5791(2) 0.88802(18) 0.0452(9) Uani d . 1 . . C
  H6A 0.0680 0.5583 0.9374 0.054 Uiso calc R 1 . . H
  C7 0.3250(5) 0.5339(2) 0.86818(16) 0.0365(8) Uani d . 1 . . C
  C8 0.4056(5) 0.5647(2) 0.79428(16) 0.0325(7) Uani d . 1 . . C
  C9 0.2852(5) 0.6411(2) 0.74483(16) 0.0333(7) Uani d . 1 . . C
  H9A 0.3429 0.6634 0.6956 0.040 Uiso calc R 1 . . H
  C10 0.4513(6) 0.4548(3) 0.91893(17) 0.0437(9) Uani d . 1 . . C
  C11 0.5675(6) 0.3885(3) 0.95665(17) 0.0446(9) Uani d . 1 . . C
  C12 0.7270(6) 0.3111(2) 0.99429(16) 0.0391(8) Uani d . 1 . . C
  C13 0.9428(6) 0.3124(2) 0.96882(17) 0.0457(9) Uani d . 1 . . C
  H13A 0.9824 0.3660 0.9276 0.055 Uiso calc R 1 . . H
  C14 1.1023(6) 0.2384(3) 1.0014(2) 0.0558(10) Uani d . 1 . . C
  H14A 1.2499 0.2419 0.9835 0.067 Uiso calc R 1 . . H
  C15 1.0455(7) 0.1597(3) 1.0599(2) 0.0600(11) Uani d . 1 . . C
  H15A 1.1539 0.1075 1.0821 0.072 Uiso calc R 1 . . H
  C16 0.8329(7) 0.1563(3) 1.08630(18) 0.0589(11) Uani d . 1 . . C
  H16A 0.7949 0.1016 1.1268 0.071 Uiso calc R 1 . . H
  C17 0.6723(6) 0.2318(3) 1.05467(17) 0.0485(9) Uani d . 1 . . C
  H17A 0.5257 0.2293 1.0741 0.058 Uiso calc R 1 . . H
  C18 0.6045(5) 0.5131(2) 0.77096(16) 0.0350(8) Uani d . 1 . . C
  C19 0.7627(5) 0.4637(2) 0.75351(16) 0.0370(8) Uani d . 1 . . C
  C20 0.9517(5) 0.4035(2) 0.73393(15) 0.0327(7) Uani d . 1 . . C
  C21 0.9460(5) 0.3554(2) 0.68436(16) 0.0373(8) Uani d . 1 . . C
  H21A 0.8158 0.3629 0.6633 0.045 Uiso calc R 1 . . H
  C22 1.1277(5) 0.2975(2) 0.66586(16) 0.0409(8) Uani d . 1 . . C
  H22A 1.1222 0.2653 0.6320 0.049 Uiso calc R 1 . . H
  C23 1.3182(5) 0.2855(2) 0.69609(16) 0.0406(8) Uani d . 1 . . C
  H23A 1.4438 0.2460 0.6827 0.049 Uiso calc R 1 . . H
  C24 1.3248(5) 0.3316(2) 0.74591(17) 0.0415(8) Uani d . 1 . . C
  H24A 1.4547 0.3226 0.7675 0.050 Uiso calc R 1 . . H
  C25 1.1434(5) 0.3907(2) 0.76449(16) 0.0401(8) Uani d . 1 . . C
  H25A 1.1500 0.4227 0.7984 0.048 Uiso calc R 1 . . H
  C26 0.0836(5) 0.8538(2) 0.66953(16) 0.0336(7) Uani d . 1 . . C
  C27 0.1623(5) 0.8959(2) 0.71204(15) 0.0323(7) Uani d . 1 . . C
  H27A 0.1413 0.8678 0.7633 0.039 Uiso calc R 1 . . H
  C28 0.2708(5) 0.9779(2) 0.68199(15) 0.0303(7) Uani d . 1 . . C
  C29 0.2980(5) 1.0220(2) 0.60597(16) 0.0348(7) Uani d . 1 . . C
  C30 0.2235(5) 0.9786(2) 0.56352(17) 0.0429(8) Uani d . 1 . . C
  H30A 0.2448 1.0062 0.5122 0.052 Uiso calc R 1 . . H
  C31 0.1189(5) 0.8960(2) 0.59430(17) 0.0414(8) Uani d . 1 . . C
  H31A 0.0706 0.8677 0.5639 0.050 Uiso calc R 1 . . H
  C32 0.3652(5) 1.0140(2) 0.72833(15) 0.0334(7) Uani d . 1 . . C
  C33 0.4540(5) 1.0385(2) 0.76692(16) 0.0353(7) Uani d . 1 . . C
  C34 0.5688(5) 1.0676(2) 0.81134(15) 0.0325(7) Uani d . 1 . . C
  C35 0.4803(5) 1.0693(2) 0.87957(16) 0.0409(8) Uani d . 1 . . C
  H35A 0.3415 1.0502 0.8978 0.049 Uiso calc R 1 . . H
  C36 0.5933(6) 1.0988(3) 0.92142(17) 0.0483(9) Uani d . 1 . . C
  H36A 0.5324 1.0987 0.9684 0.058 Uiso calc R 1 . . H
  C37 0.7926(6) 1.1282(2) 0.89541(18) 0.0479(9) Uani d . 1 . . C
  H37A 0.8684 1.1491 0.9240 0.057 Uiso calc R 1 . . H
  C38 0.8822(5) 1.1271(2) 0.82737(17) 0.0429(8) Uani d . 1 . . C
  H38A 1.0203 1.1471 0.8094 0.051 Uiso calc R 1 . . H
  C39 0.7728(5) 1.0972(2) 0.78537(16) 0.0378(8) Uani d . 1 . . C
  H39A 0.8359 1.0967 0.7387 0.045 Uiso calc R 1 . . H
  C40 0.4018(5) 1.1089(2) 0.57286(16) 0.0374(8) Uani d . 1 . . C
  C41 0.4825(5) 1.1823(2) 0.54401(16) 0.0375(8) Uani d . 1 . . C
  C42 0.5732(5) 1.2726(2) 0.51029(16) 0.0367(8) Uani d . 1 . . C
  C43 0.7569(6) 1.2865(3) 0.53363(17) 0.0476(9) Uani d . 1 . . C
  H43A 0.8258 1.2353 0.5719 0.057 Uiso calc R 1 . . H
  C44 0.8403(6) 1.3746(3) 0.50135(18) 0.0534(10) Uani d . 1 . . C
  H44A 0.9657 1.3838 0.5179 0.064 Uiso calc R 1 . . H
  C45 0.7434(6) 1.4490(3) 0.44563(18) 0.0543(10) Uani d . 1 . . C
  H45A 0.8016 1.5093 0.4237 0.065 Uiso calc R 1 . . H
  C46 0.5609(6) 1.4359(3) 0.42161(18) 0.0505(9) Uani d . 1 . . C
  H46A 0.4931 1.4871 0.3832 0.061 Uiso calc R 1 . . H
  C47 0.4778(5) 1.3484(2) 0.45348(17) 0.0423(8) Uani d . 1 . . C
  H47A 0.3531 1.3395 0.4364 0.051 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
  C1 0.0301(18) 0.0292(17) 0.0526(19) -0.0038(14) -0.0072(15) -0.0128(16)
  C2 0.051(2) 0.042(2) 0.060(2) -0.0168(17) -0.0218(19) -0.0113(18)
  C3 0.031(2) 0.044(2) 0.080(3) -0.0051(17) -0.0034(19) -0.011(2)
  C4 0.0350(19) 0.0253(16) 0.0445(18) -0.0117(14) -0.0011(15) -0.0145(15)
  C5 0.038(2) 0.0385(19) 0.049(2) -0.0037(16) 0.0068(16) -0.0191(17)
  C6 0.056(2) 0.040(2) 0.0391(19) -0.0095(18) 0.0036(17) -0.0136(17)
  C7 0.043(2) 0.0319(17) 0.0361(18) -0.0084(16) -0.0028(16) -0.0116(15)
  C8 0.0355(19) 0.0256(16) 0.0379(17) -0.0066(14) -0.0036(15) -0.0112(15)
  C9 0.0365(19) 0.0316(17) 0.0341(16) -0.0105(15) 0.0001(14) -0.0121(15)
  C10 0.056(2) 0.043(2) 0.0345(18) -0.0101(19) -0.0043(17) -0.0139(17)
  C11 0.058(2) 0.040(2) 0.0350(18) -0.0120(19) -0.0092(18) -0.0077(17)
  C12 0.051(2) 0.0373(19) 0.0297(16) -0.0115(17) -0.0092(16) -0.0076(15)
  C13 0.055(2) 0.042(2) 0.0395(19) -0.0151(19) -0.0044(18) -0.0082(17)
  C14 0.055(2) 0.053(2) 0.061(2) -0.006(2) -0.017(2) -0.016(2)
  C15 0.074(3) 0.047(2) 0.061(2) -0.004(2) -0.033(2) -0.011(2)
  C16 0.089(3) 0.048(2) 0.039(2) -0.025(2) -0.026(2) 0.0020(18)
  C17 0.058(2) 0.056(2) 0.0344(18) -0.023(2) -0.0070(17) -0.0104(18)
  C18 0.039(2) 0.0283(17) 0.0365(17) -0.0093(16) -0.0045(15) -0.0063(15)
  C19 0.038(2) 0.0296(17) 0.0406(18) -0.0091(16) -0.0033(16) -0.0063(16)
  C20 0.0301(18) 0.0279(16) 0.0364(17) -0.0052(14) 0.0005(14) -0.0067(15)
  C21 0.0318(19) 0.0397(19) 0.0379(17) -0.0061(15) -0.0049(15) -0.0085(16)
  C22 0.045(2) 0.0385(19) 0.0406(18) -0.0072(17) -0.0030(16) -0.0144(16)
  C23 0.037(2) 0.0322(18) 0.0433(19) -0.0018(15) 0.0005(16) -0.0041(16)
  C24 0.0341(19) 0.043(2) 0.0457(19) -0.0079(16) -0.0077(16) -0.0093(17)
  C25 0.040(2) 0.0412(19) 0.0418(18) -0.0113(16) -0.0034(16) -0.0144(16)
  C26 0.0288(18) 0.0291(17) 0.0429(18) -0.0021(14) -0.0080(15) -0.0112(15)
  C27 0.0312(17) 0.0317(17) 0.0334(16) -0.0029(14) -0.0058(14) -0.0096(15)
  C28 0.0289(17) 0.0250(16) 0.0374(17) -0.0002(13) -0.0063(14) -0.0114(14)
  C29 0.0360(18) 0.0279(17) 0.0412(18) -0.0063(14) -0.0047(15) -0.0109(15)
  C30 0.055(2) 0.0390(19) 0.0354(17) -0.0118(17) -0.0079(16) -0.0089(16)
  C31 0.047(2) 0.0367(19) 0.047(2) -0.0087(16) -0.0109(17) -0.0176(17)
  C32 0.0360(18) 0.0289(17) 0.0338(16) -0.0068(14) 0.0018(15) -0.0097(15)
  C33 0.0415(19) 0.0294(17) 0.0349(17) -0.0080(15) -0.0035(15) -0.0091(15)
  C34 0.0375(19) 0.0276(16) 0.0321(16) -0.0049(14) -0.0074(14) -0.0078(14)
  C35 0.0382(19) 0.047(2) 0.0391(18) -0.0085(16) -0.0025(15) -0.0153(17)
  C36 0.054(2) 0.059(2) 0.0357(18) -0.0078(19) -0.0056(17) -0.0194(18)
  C37 0.053(2) 0.051(2) 0.048(2) -0.0102(18) -0.0152(18) -0.0211(18)
  C38 0.036(2) 0.046(2) 0.047(2) -0.0089(16) -0.0111(16) -0.0107(17)
  C39 0.0371(19) 0.0387(19) 0.0363(17) -0.0065(15) -0.0075(15) -0.0085(16)
  C40 0.0402(19) 0.0360(19) 0.0371(17) -0.0044(16) -0.0034(15) -0.0139(16)
  C41 0.046(2) 0.0349(19) 0.0325(16) -0.0100(17) 0.0013(15) -0.0121(15)
  C42 0.040(2) 0.0398(19) 0.0337(16) -0.0114(16) 0.0043(15) -0.0161(16)
  C43 0.055(2) 0.053(2) 0.0354(18) -0.0191(19) -0.0070(17) -0.0088(17)
  C44 0.059(2) 0.065(3) 0.047(2) -0.033(2) 0.0015(19) -0.024(2)
  C45 0.079(3) 0.044(2) 0.042(2) -0.028(2) 0.009(2) -0.0131(18)
  C46 0.063(2) 0.040(2) 0.0409(19) -0.0085(19) -0.0047(18) -0.0031(17)
  C47 0.044(2) 0.042(2) 0.0427(18) -0.0098(17) -0.0035(16) -0.0137(17)
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 C3 . 1.528(4) yes
  C1 C4 . 1.534(4) yes
  C1 C26 . 1.536(4) yes
  C1 C2 . 1.539(4) yes
  C4 C9 . 1.388(4) ?
  C4 C5 . 1.390(4) ?
  C5 C6 . 1.385(4) ?
  C6 C7 . 1.379(4) ?
  C7 C8 . 1.413(4) ?
  C7 C10 . 1.436(5) yes
  C8 C9 . 1.387(4) ?
  C8 C18 . 1.438(4) yes
  C10 C11 . 1.194(4) yes
  C11 C12 . 1.434(5) yes
  C12 C13 . 1.382(4) ?
  C12 C17 . 1.393(4) ?
  C13 C14 . 1.378(5) ?
  C14 C15 . 1.373(5) ?
  C15 C16 . 1.369(5) ?
  C16 C17 . 1.387(5) ?
  C18 C19 . 1.197(4) yes
  C19 C20 . 1.432(4) yes
  C20 C25 . 1.389(4) ?
  C20 C21 . 1.398(4) ?
  C21 C22 . 1.374(4) ?
  C22 C23 . 1.381(4) ?
  C23 C24 . 1.381(4) ?
  C24 C25 . 1.383(4) ?
  C26 C27 . 1.391(4) ?
  C26 C31 . 1.397(4) ?
  C27 C28 . 1.392(4) ?
  C28 C29 . 1.411(4) ?
  C28 C32 . 1.448(4) yes
  C29 C30 . 1.390(4) ?
  C29 C40 . 1.436(4) yes
  C30 C31 . 1.387(4) ?
  C32 C33 . 1.193(4) yes
  C33 C34 . 1.432(4) yes
  C34 C35 . 1.386(4) ?
  C34 C39 . 1.402(4) ?
  C35 C36 . 1.388(4) ?
  C36 C37 . 1.373(5) ?
  C37 C38 . 1.382(4) ?
  C38 C39 . 1.379(4) ?
  C40 C41 . 1.192(4) yes
  C41 C42 . 1.435(4) yes
  C42 C43 . 1.386(4) ?
  C42 C47 . 1.391(4) ?
  C43 C44 . 1.383(4) ?
  C44 C45 . 1.373(5) ?
  C45 C46 . 1.381(5) ?
  C46 C47 . 1.373(4) ?
  C3 H3B . 0.98 ?
  C25 H25A . 0.95 ?
  C3 H3C . 0.98 ?
  C27 H27A . 0.95 ?
  C5 H5A . 0.95 ?
  C30 H30A . 0.95 ?
  C6 H6A . 0.95 ?
  C31 H31A . 0.95 ?
  C9 H9A . 0.95 ?
  C35 H35A . 0.95 ?
  C13 H13A . 0.95 ?
  C36 H36A . 0.95 ?
  C14 H14A . 0.95 ?
  C37 H37A . 0.95 ?
  C15 H15A . 0.95 ?
  C38 H38A . 0.95 ?
  C16 H16A . 0.95 ?
  C39 H39A . 0.95 ?
  C17 H17A . 0.95 ?
  C43 H43A . 0.95 ?
  C21 H21A . 0.95 ?
  C44 H44A . 0.95 ?
  C22 H22A . 0.95 ?
  C45 H45A . 0.95 ?
  C23 H23A . 0.95 ?
  C46 H46A . 0.95 ?
  C24 H24A . 0.95 ?
  C47 H47A . 0.95 ?
_cod_database_code 2013141