#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013733.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_2013733
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o50
_journal_page_last  o53
_publ_section_title
;
Inclusion compounds of 2,5-diphenylhydroquinone
;
loop_
_publ_author_name
  'Tali Lavy'
  'Yana Sheynin'
  'Moshe Kapon'
  'Menahem Kaftory'
_chemical_formula_moiety  'C18 H14 O2, 2C16 H14 O2'
_chemical_formula_sum  'C50 H42 O6'
_chemical_formula_iupac  'C18 H14 O2, 2C16 H14 O2'
_chemical_formula_weight  738.84
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.322(2)
_cell_length_b  11.051(2)
_cell_length_c  18.041(3)
_cell_angle_alpha  83.11(2)
_cell_angle_beta  75.54(2)
_cell_angle_gamma  89.70(2)
_cell_volume  1977.6(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.241
_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
  O1A 0.7717(3) 0.4742(3) -0.05826(18) 0.0772(8) Uani d . 1 . . O
  H1OA 0.7854 0.4108 -0.0781 0.12(2) Uiso calc R 1 . . H
  C1A 0.5444(4) 0.4389(3) -0.0625(2) 0.0634(11) Uani d . 1 . . C
  H1A 0.5759 0.3981 -0.1054 0.076 Uiso calc R 1 . . H
  C2A 0.6359(4) 0.4849(3) -0.0282(2) 0.0609(10) Uani d . 1 . . C
  C3A 0.5924(4) 0.5490(3) 0.0354(2) 0.0589(10) Uani d . 1 . . C
  C4A 0.6831(4) 0.6002(4) 0.0758(2) 0.0640(11) Uani d . 1 . . C
  C5A 0.7932(4) 0.5370(4) 0.0915(2) 0.0739(12) Uani d . 1 . . C
  H5A 0.8120 0.4612 0.0745 0.089 Uiso calc R 1 . . H
  C6A 0.8744(5) 0.5846(5) 0.1316(3) 0.0885(14) Uani d . 1 . . C
  H6A 0.9470 0.5411 0.1413 0.106 Uiso calc R 1 . . H
  C7A 0.8479(6) 0.6960(6) 0.1572(3) 0.1004(18) Uani d . 1 . . C
  H7A 0.9034 0.7288 0.1835 0.120 Uiso calc R 1 . . H
  C8A 0.7383(6) 0.7600(5) 0.1438(3) 0.0940(16) Uani d . 1 . . C
  H8A 0.7189 0.8346 0.1624 0.113 Uiso calc R 1 . . H
  C9A 0.6584(5) 0.7130(4) 0.1029(3) 0.0782(13) Uani d . 1 . . C
  H9A 0.5865 0.7575 0.0931 0.094 Uiso calc R 1 . . H
  O1B 0.2720(3) -0.0280(2) 0.44902(17) 0.0765(8) Uani d . 1 . . O
  H1OB 0.2707 -0.0951 0.4342 0.092 Uiso calc R 1 . . H
  C1B 0.5038(4) -0.0657(3) 0.4402(2) 0.0611(10) Uani d . 1 . . C
  H1B 0.5053 -0.1099 0.3992 0.073 Uiso calc R 1 . . H
  C2B 0.3849(4) -0.0156(3) 0.4756(2) 0.0581(10) Uani d . 1 . . C
  C3B 0.3787(4) 0.0527(3) 0.5367(2) 0.0590(10) Uani d . 1 . . C
  C4B 0.2537(4) 0.1082(3) 0.5784(2) 0.0615(11) Uani d . 1 . . C
  C5B 0.1282(4) 0.0520(4) 0.5921(2) 0.0705(12) Uani d . 1 . . C
  H5B 0.1200 -0.0214 0.5730 0.085 Uiso calc R 1 . . H
  C6B 0.0150(5) 0.1043(4) 0.6339(3) 0.0792(13) Uani d . 1 . . C
  H6B -0.0680 0.0648 0.6440 0.095 Uiso calc R 1 . . H
  C7B 0.0254(5) 0.2153(5) 0.6606(3) 0.0865(15) Uani d . 1 . . C
  H7B -0.0503 0.2516 0.6877 0.104 Uiso calc R 1 . . H
  C8B 0.1493(5) 0.2708(4) 0.6463(3) 0.0797(13) Uani d . 1 . . C
  H8B 0.1570 0.3452 0.6643 0.096 Uiso calc R 1 . . H
  C9B 0.2610(4) 0.2190(4) 0.6063(2) 0.0657(11) Uani d . 1 . . C
  H9B 0.3437 0.2586 0.5975 0.079 Uiso calc R 1 . . H
  O2A 0.2008(3) 0.7358(3) 0.13229(17) 0.0786(9) Uani d . 1 . . O
  O3A 0.5437(3) 1.1547(3) 0.20548(19) 0.0946(10) Uani d . 1 . . O
  C10A 0.2301(4) 0.8390(4) 0.0953(3) 0.0682(11) Uani d . 1 . . C
  C11A 0.3118(4) 0.9254(3) 0.1228(2) 0.0621(11) Uani d . 1 . . C
  C12A 0.3604(5) 1.0349(4) 0.0800(3) 0.0862(14) Uani d . 1 . . C
  H12A 0.3404 1.0559 0.0327 0.103 Uiso calc R 1 . . H
  C13A 0.4386(5) 1.1151(4) 0.1056(3) 0.0784(13) Uani d . 1 . . C
  H13A 0.4701 1.1886 0.0759 0.094 Uiso calc R 1 . . H
  C14A 0.4679(4) 1.0842(4) 0.1745(3) 0.0716(12) Uani d . 1 . . C
  C15A 0.4203(5) 0.9761(4) 0.2192(3) 0.0874(14) Uani d . 1 . . C
  H15A 0.4396 0.9561 0.2668 0.105 Uiso calc R 1 . . H
  C16A 0.3434(5) 0.8975(4) 0.1925(3) 0.0802(13) Uani d . 1 . . C
  H16A 0.3123 0.8239 0.2223 0.096 Uiso calc R 1 . . H
  C17A 0.5992(5) 1.2648(4) 0.1614(3) 0.0965(16) Uani d . 1 . . C
  H17C 0.6498 1.3048 0.1896 0.116 Uiso d R 1 . . H
  H17D 0.5280 1.3160 0.1523 0.116 Uiso d R 1 . . H
  H17E 0.6566 1.2492 0.1131 0.116 Uiso d R 1 . . H
  C18A 0.1828(5) 0.8735(4) 0.0265(3) 0.0812(13) Uani d . 1 . . C
  H18A 0.2080 0.9502 -0.0007 0.097 Uiso calc R 1 . . H
  C19A 0.1065(4) 0.8033(4) 0.0003(2) 0.0702(12) Uani d . 1 . . C
  H19A 0.0821 0.7279 0.0295 0.084 Uiso calc R 1 . . H
  C20A 0.0550(4) 0.8268(4) -0.0679(3) 0.0668(11) Uani d . 1 . . C
  C21A -0.0264(5) 0.7426(4) -0.0828(3) 0.0828(14) Uani d . 1 . . C
  H21A -0.0496 0.6715 -0.0487 0.099 Uiso calc R 1 . . H
  C22A -0.0766(5) 0.7603(5) -0.1489(3) 0.0979(15) Uani d . 1 . . C
  H22A -0.1336 0.7025 -0.1584 0.118 Uiso calc R 1 . . H
  C23A -0.0395(5) 0.8647(5) -0.1987(3) 0.0918(15) Uani d . 1 . . C
  H23A -0.0698 0.8771 -0.2434 0.110 Uiso calc R 1 . . H
  C24A 0.0394(6) 0.9490(5) -0.1841(3) 0.1105(19) Uani d . 1 . . C
  H24A 0.0630 1.0197 -0.2185 0.133 Uiso calc R 1 . . H
  C25A 0.0862(6) 0.9326(4) -0.1187(3) 0.0948(16) Uani d . 1 . . C
  H25A 0.1393 0.9932 -0.1086 0.114 Uiso calc R 1 . . H
  O2B 0.2828(3) 0.7556(2) 0.38952(16) 0.0749(8) Uani d . 1 . . O
  O3B 0.6991(3) 0.3462(3) 0.31561(17) 0.0835(9) Uani d . 1 . . O
  C10B 0.2777(4) 0.6524(4) 0.4267(2) 0.0634(11) Uani d . 1 . . C
  C11B 0.3851(4) 0.5662(3) 0.4002(2) 0.0570(10) Uani d . 1 . . C
  C12B 0.3952(4) 0.4527(3) 0.4393(2) 0.0698(12) Uani d . 1 . . C
  H12B 0.3302 0.4268 0.4842 0.084 Uiso calc R 1 . . H
  C13B 0.4980(4) 0.3767(4) 0.4140(2) 0.0705(12) Uani d . 1 . . C
  H13B 0.5034 0.3014 0.4420 0.085 Uiso calc R 1 . . H
  C14B 0.5926(4) 0.4130(4) 0.3471(2) 0.0625(11) Uani d . 1 . . C
  C15B 0.5831(4) 0.5245(4) 0.3061(2) 0.0742(12) Uani d . 1 . . C
  H15B 0.6469 0.5488 0.2603 0.089 Uiso calc R 1 . . H
  C16B 0.4804(4) 0.6002(3) 0.3321(2) 0.0680(12) Uani d . 1 . . C
  H16B 0.4749 0.6751 0.3037 0.082 Uiso calc R 1 . . H
  C17B 0.7086(5) 0.2247(4) 0.3500(3) 0.0959(16) Uani d . 1 . . C
  H17F 0.7879 0.1882 0.3224 0.115 Uiso d R 1 . . H
  H17G 0.6315 0.1776 0.3493 0.115 Uiso d R 1 . . H
  H17H 0.7126 0.2269 0.4023 0.115 Uiso d R 1 . . H
  C18B 0.1710(4) 0.6182(4) 0.4961(2) 0.0729(12) Uani d . 1 . . C
  H18B 0.1729 0.5418 0.5237 0.087 Uiso calc R 1 . . H
  C19B 0.0720(4) 0.6903(4) 0.5217(2) 0.0646(11) Uani d . 1 . . C
  H19B 0.0733 0.7657 0.4924 0.078 Uiso calc R 1 . . H
  C20B -0.0395(4) 0.6671(4) 0.5902(2) 0.0666(11) Uani d . 1 . . C
  C21B -0.1371(4) 0.7533(4) 0.6056(3) 0.0755(13) Uani d . 1 . . C
  H21B -0.1316 0.8249 0.5720 0.091 Uiso calc R 1 . . H
  C22B -0.2422(5) 0.7338(5) 0.6702(3) 0.0932(16) Uani d . 1 . . C
  H22B -0.3070 0.7926 0.6800 0.112 Uiso calc R 1 . . H
  C23B -0.2525(5) 0.6296(6) 0.7198(3) 0.0974(16) Uani d . 1 . . C
  H23B -0.3240 0.6174 0.7633 0.117 Uiso calc R 1 . . H
  C24B -0.1576(5) 0.5429(5) 0.7056(3) 0.1015(17) Uani d . 1 . . C
  H24B -0.1648 0.4711 0.7392 0.122 Uiso calc R 1 . . H
  C25B -0.0508(5) 0.5619(4) 0.6411(3) 0.0901(15) Uani d . 1 . . C
  H25B 0.0141 0.5031 0.6320 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
  O1A 0.0514(19) 0.084(2) 0.095(2) -0.0050(15) -0.0092(15) -0.0225(18)
  C1A 0.058(3) 0.060(2) 0.072(3) -0.009(2) -0.014(2) -0.012(2)
  C2A 0.049(3) 0.060(2) 0.068(3) -0.006(2) -0.006(2) -0.005(2)
  C3A 0.053(3) 0.059(2) 0.064(3) -0.0117(19) -0.013(2) -0.007(2)
  C4A 0.061(3) 0.069(3) 0.057(3) -0.016(2) -0.008(2) -0.001(2)
  C5A 0.061(3) 0.086(3) 0.071(3) -0.018(2) -0.011(2) -0.005(2)
  C6A 0.061(3) 0.128(4) 0.073(3) -0.028(3) -0.015(3) -0.006(3)
  C7A 0.084(4) 0.149(5) 0.066(3) -0.054(4) -0.012(3) -0.016(3)
  C8A 0.104(4) 0.098(4) 0.073(3) -0.043(3) -0.007(3) -0.012(3)
  C9A 0.083(3) 0.077(3) 0.073(3) -0.022(2) -0.015(3) -0.009(2)
  O1B 0.072(2) 0.0742(18) 0.098(2) 0.0152(15) -0.0419(17) -0.0276(16)
  C1B 0.063(3) 0.062(2) 0.061(3) 0.009(2) -0.020(2) -0.0090(19)
  C2B 0.056(3) 0.058(2) 0.066(3) 0.0055(19) -0.028(2) -0.006(2)
  C3B 0.064(3) 0.054(2) 0.061(3) 0.005(2) -0.022(2) -0.0014(19)
  C4B 0.062(3) 0.065(3) 0.056(3) 0.008(2) -0.018(2) 0.003(2)
  C5B 0.066(3) 0.074(3) 0.072(3) 0.011(2) -0.020(2) -0.004(2)
  C6B 0.064(3) 0.098(4) 0.072(3) 0.010(3) -0.019(2) 0.007(3)
  C7B 0.077(4) 0.106(4) 0.076(3) 0.029(3) -0.021(3) -0.009(3)
  C8B 0.086(4) 0.080(3) 0.074(3) 0.022(3) -0.021(3) -0.013(2)
  C9B 0.062(3) 0.069(3) 0.066(3) 0.009(2) -0.016(2) -0.011(2)
  O2A 0.089(2) 0.0706(18) 0.075(2) -0.0088(16) -0.0203(17) -0.0022(16)
  O3A 0.107(3) 0.093(2) 0.087(2) -0.029(2) -0.029(2) -0.0121(19)
  C10A 0.067(3) 0.069(3) 0.064(3) 0.005(2) -0.008(2) -0.006(2)
  C11A 0.066(3) 0.055(2) 0.062(3) -0.004(2) -0.011(2) -0.005(2)
  C12A 0.095(4) 0.097(3) 0.067(3) -0.019(3) -0.026(3) 0.004(3)
  C13A 0.083(3) 0.084(3) 0.067(3) -0.023(3) -0.023(3) 0.009(2)
  C14A 0.069(3) 0.080(3) 0.068(3) -0.003(2) -0.018(2) -0.017(3)
  C15A 0.117(4) 0.077(3) 0.075(3) -0.007(3) -0.039(3) -0.004(3)
  C16A 0.098(4) 0.074(3) 0.067(3) -0.008(3) -0.022(3) -0.002(2)
  C17A 0.090(4) 0.101(4) 0.095(4) -0.020(3) -0.008(3) -0.030(3)
  C18A 0.093(4) 0.077(3) 0.074(3) -0.009(3) -0.026(3) -0.001(2)
  C19A 0.065(3) 0.077(3) 0.063(3) 0.000(2) -0.011(2) -0.001(2)
  C20A 0.061(3) 0.064(3) 0.074(3) -0.001(2) -0.013(2) -0.008(2)
  C21A 0.081(3) 0.087(3) 0.076(3) -0.016(3) -0.019(3) 0.007(3)
  C22A 0.087(4) 0.107(4) 0.102(4) -0.019(3) -0.031(3) -0.007(3)
  C23A 0.096(4) 0.103(4) 0.081(4) 0.000(3) -0.035(3) -0.003(3)
  C24A 0.155(6) 0.089(4) 0.098(4) -0.025(4) -0.064(4) 0.014(3)
  C25A 0.134(5) 0.075(3) 0.084(4) -0.021(3) -0.050(3) 0.007(3)
  O2B 0.079(2) 0.0635(17) 0.075(2) 0.0086(15) -0.0093(16) -0.0009(15)
  O3B 0.075(2) 0.078(2) 0.091(2) 0.0177(17) -0.0076(17) -0.0130(17)
  C10B 0.067(3) 0.063(3) 0.062(3) 0.003(2) -0.021(2) -0.005(2)
  C11B 0.060(3) 0.053(2) 0.056(2) -0.0015(19) -0.011(2) -0.0063(18)
  C12B 0.067(3) 0.070(3) 0.063(3) 0.008(2) -0.004(2) 0.003(2)
  C13B 0.074(3) 0.064(3) 0.064(3) 0.009(2) -0.008(2) 0.009(2)
  C14B 0.063(3) 0.061(2) 0.064(3) 0.006(2) -0.014(2) -0.015(2)
  C15B 0.075(3) 0.064(3) 0.070(3) -0.005(2) 0.004(2) -0.001(2)
  C16B 0.073(3) 0.051(2) 0.073(3) -0.001(2) -0.005(2) -0.004(2)
  C17B 0.109(4) 0.078(3) 0.102(4) 0.035(3) -0.027(3) -0.016(3)
  C18B 0.076(3) 0.071(3) 0.066(3) 0.009(2) -0.010(2) -0.002(2)
  C19B 0.062(3) 0.070(3) 0.063(3) 0.006(2) -0.017(2) -0.009(2)
  C20B 0.060(3) 0.073(3) 0.068(3) 0.010(2) -0.017(2) -0.015(2)
  C21B 0.066(3) 0.085(3) 0.083(3) 0.019(2) -0.027(3) -0.025(2)
  C22B 0.062(3) 0.123(4) 0.097(4) 0.024(3) -0.012(3) -0.041(4)
  C23B 0.076(4) 0.130(5) 0.081(4) -0.001(3) -0.005(3) -0.025(3)
  C24B 0.096(4) 0.109(4) 0.086(4) 0.008(3) 0.001(3) -0.007(3)
  C25B 0.082(4) 0.089(3) 0.086(4) 0.020(3) 0.000(3) -0.004(3)
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
  O1A C2A . 1.380(4) ?
  O1A H1OA . 0.8200 ?
  C1A C2A . 1.380(5) ?
  C1A C3A 2_665 1.386(5) ?
  C1A H1A . 0.9300 ?
  C2A C3A . 1.398(5) ?
  C3A C1A 2_665 1.386(5) ?
  C3A C4A . 1.473(6) ?
  C4A C9A . 1.393(5) ?
  C4A C5A . 1.402(5) ?
  C5A C6A . 1.379(6) ?
  C5A H5A . 0.9300 ?
  C6A C7A . 1.368(7) ?
  C6A H6A . 0.9300 ?
  C7A C8A . 1.387(7) ?
  C7A H7A . 0.9300 ?
  C8A C9A . 1.377(6) ?
  C8A H8A . 0.9300 ?
  C9A H9A . 0.9300 ?
  O1B C2B . 1.380(4) ?
  O1B H1OB . 0.8200 ?
  C1B C2B . 1.381(5) ?
  C1B C3B 2_656 1.391(5) ?
  C1B H1B . 0.9300 ?
  C2B C3B . 1.398(5) ?
  C3B C1B 2_656 1.391(5) ?
  C3B C4B . 1.491(5) ?
  C4B C9B . 1.388(5) ?
  C4B C5B . 1.392(5) ?
  C5B C6B . 1.387(5) ?
  C5B H5B . 0.9300 ?
  C6B C7B . 1.384(6) ?
  C6B H6B . 0.9300 ?
  C7B C8B . 1.372(6) ?
  C7B H7B . 0.9300 ?
  C8B C9B . 1.363(5) ?
  C8B H8B . 0.9300 ?
  C9B H9B . 0.9300 ?
  O2A C10A . 1.248(5) ?
  O3A C14A . 1.364(5) ?
  O3A C17A . 1.409(5) ?
  C10A C18A . 1.454(6) ?
  C10A C11A . 1.483(6) ?
  C11A C16A . 1.376(6) ?
  C11A C12A . 1.379(5) ?
  C12A C13A . 1.393(6) ?
  C12A H12A . 0.9300 ?
  C13A C14A . 1.356(6) ?
  C13A H13A . 0.9300 ?
  C14A C15A . 1.378(6) ?
  C15A C16A . 1.385(6) ?
  C15A H15A . 0.9300 ?
  C16A H16A . 0.9300 ?
  C17A H17C . 0.9569 ?
  C17A H17D . 0.9605 ?
  C17A H17E . 0.9588 ?
  C18A C19A . 1.313(6) ?
  C18A H18A . 0.9300 ?
  C19A C20A . 1.453(6) ?
  C19A H19A . 0.9300 ?
  C20A C21A . 1.351(6) ?
  C20A C25A . 1.382(6) ?
  C21A C22A . 1.408(7) ?
  C21A H21A . 0.9300 ?
  C22A C23A . 1.367(6) ?
  C22A H22A . 0.9300 ?
  C23A C24A . 1.331(7) ?
  C23A H23A . 0.9300 ?
  C24A C25A . 1.376(6) ?
  C24A H24A . 0.9300 ?
  C25A H25A . 0.9300 ?
  O2B C10B . 1.247(4) ?
  O3B C14B . 1.362(4) ?
  O3B C17B . 1.423(5) ?
  C10B C18B . 1.458(6) ?
  C10B C11B . 1.483(5) ?
  C11B C12B . 1.380(5) ?
  C11B C16B . 1.381(5) ?
  C12B C13B . 1.371(5) ?
  C12B H12B . 0.9300 ?
  C13B C14B . 1.367(5) ?
  C13B H13B . 0.9300 ?
  C14B C15B . 1.376(5) ?
  C15B C16B . 1.371(5) ?
  C15B H15B . 0.9300 ?
  C16B H16B . 0.9300 ?
  C17B H17F . 0.9593 ?
  C17B H17G . 0.9575 ?
  C17B H17H . 0.9584 ?
  C18B C19B . 1.318(5) ?
  C18B H18B . 0.9300 ?
  C19B C20B . 1.461(6) ?
  C19B H19B . 0.9300 ?
  C20B C25B . 1.378(6) ?
  C20B C21B . 1.383(5) ?
  C21B C22B . 1.376(6) ?
  C21B H21B . 0.9300 ?
  C22B C23B . 1.358(7) ?
  C22B H22B . 0.9300 ?
  C23B C24B . 1.367(6) ?
  C23B H23B . 0.9300 ?
  C24B C25B . 1.384(6) ?
  C24B H24B . 0.9300 ?
  C25B H25B . 0.9300 ?