#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014411.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_2014411
_publ_section_title
;
(+-)-1-Methyl-1,3,6-triphenyl-7-(2-phenylpropenyl)-1,2-dihydronaphthalene
;
loop_
_publ_author_name
  'Sui, Yongqiang'
  'Barnes, Charles'
  'Glaser, Rainer'
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  o98
_journal_page_last  o100
_chemical_formula_moiety  'C38 H32'
_chemical_formula_sum  'C38 H32'
_chemical_formula_iupac  'C38 H32'
_chemical_formula_weight  488.64
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  -P2yn
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  16.7069(7)
_cell_length_b  7.8826(3)
_cell_length_c  21.2218(8)
_cell_angle_alpha  90.00
_cell_angle_beta  104.1290(10)
_cell_angle_gamma  90.00
_cell_volume  2710.23(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.198
_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 0.22531(7) 0.47276(16) 0.14738(6) 0.0251(3) Uani d . 1 . . C
  C2 0.16964(7) 0.62448(16) 0.15015(6) 0.0253(3) Uani d . 1 . . C
  C3 0.18496(8) 0.77633(16) 0.11942(6) 0.0266(3) Uani d . 1 . . C
  C4 0.25732(8) 0.78667(17) 0.09249(7) 0.0294(3) Uani d . 1 . . C
  H4 0.2599 0.8734 0.0619 0.035 Uiso calc R 1 . . H
  C5 0.32049(8) 0.67671(17) 0.10976(6) 0.0276(3) Uani d . 1 . . C
  C6 0.31366(8) 0.54349(17) 0.15962(6) 0.0282(3) Uani d . 1 . . C
  H6A 0.3296 0.5940 0.2036 0.034 Uiso calc R 1 . . H
  H6B 0.3524 0.4495 0.1579 0.034 Uiso calc R 1 . . H
  C7 0.10500(8) 0.62126(17) 0.18047(6) 0.0266(3) Uani d . 1 . . C
  H7 0.0946 0.5192 0.2009 0.032 Uiso calc R 1 . . H
  C8 0.05423(8) 0.76219(17) 0.18231(6) 0.0260(3) Uani d . 1 . . C
  C9 0.06573(8) 0.90904(16) 0.14728(6) 0.0264(3) Uani d . 1 . . C
  C10 0.13100(8) 0.91225(17) 0.11670(6) 0.0283(3) Uani d . 1 . . C
  H10 0.1388 1.0109 0.0932 0.034 Uiso calc R 1 . . H
  C11 0.20047(8) 0.38731(16) 0.07999(6) 0.0261(3) Uani d . 1 . . C
  C12 0.25787(9) 0.3024(2) 0.05407(7) 0.0389(4) Uani d . 1 . . C
  H12 0.3141 0.3013 0.0775 0.047 Uiso calc R 1 . . H
  C13 0.23506(10) 0.2191(2) -0.00514(8) 0.0461(4) Uani d . 1 . . C
  H13 0.2755 0.1613 -0.0217 0.055 Uiso calc R 1 . . H
  C14 0.15370(10) 0.2200(2) -0.04007(7) 0.0432(4) Uani d . 1 . . C
  H14 0.1380 0.1646 -0.0810 0.052 Uiso calc R 1 . . H
  C15 0.09551(10) 0.30212(19) -0.01494(7) 0.0413(4) Uani d . 1 . . C
  H15 0.0393 0.3023 -0.0384 0.050 Uiso calc R 1 . . H
  C16 0.11875(8) 0.38436(18) 0.04440(7) 0.0338(3) Uani d . 1 . . C
  H16 0.0779 0.4400 0.0612 0.041 Uiso calc R 1 . . H
  C17 0.22143(8) 0.33882(18) 0.19915(7) 0.0306(3) Uani d . 1 . . C
  H17A 0.2367 0.3910 0.2423 0.046 Uiso calc R 1 . . H
  H17B 0.2599 0.2464 0.1969 0.046 Uiso calc R 1 . . H
  H17C 0.1652 0.2936 0.1912 0.046 Uiso calc R 1 . . H
  C18 0.39515(8) 0.68333(17) 0.08358(7) 0.0303(3) Uani d . 1 . . C
  C19 0.46815(8) 0.60006(19) 0.11420(7) 0.0357(3) Uani d . 1 . . C
  H19 0.4703 0.5374 0.1528 0.043 Uiso calc R 1 . . H
  C20 0.53780(9) 0.6070(2) 0.08933(8) 0.0413(4) Uani d . 1 . . C
  H20 0.5868 0.5500 0.1112 0.050 Uiso calc R 1 . . H
  C21 0.53595(10) 0.6961(2) 0.03322(8) 0.0444(4) Uani d . 1 . . C
  H21 0.5835 0.7011 0.0162 0.053 Uiso calc R 1 . . H
  C22 0.46440(10) 0.7780(2) 0.00191(9) 0.0473(4) Uani d . 1 . . C
  H22 0.4628 0.8396 -0.0368 0.057 Uiso calc R 1 . . H
  C23 0.39489(10) 0.7713(2) 0.02630(8) 0.0409(4) Uani d . 1 . . C
  H23 0.3460 0.8276 0.0037 0.049 Uiso calc R 1 . . H
  C24 -0.01344(8) 0.74966(16) 0.21561(6) 0.0270(3) Uani d . 1 . . C
  H24 -0.0638 0.8030 0.1945 0.032 Uiso calc R 1 . . H
  C25 -0.01255(8) 0.67198(17) 0.27222(6) 0.0274(3) Uani d . 1 . . C
  C26 -0.08955(8) 0.66035(18) 0.29558(6) 0.0291(3) Uani d . 1 . . C
  C27 -0.10207(8) 0.52268(19) 0.33339(7) 0.0335(3) Uani d . 1 . . C
  H27 -0.0602 0.4390 0.3456 0.040 Uiso calc R 1 . . H
  C28 -0.17476(9) 0.5060(2) 0.35351(8) 0.0414(4) Uani d . 1 . . C
  H28 -0.1827 0.4099 0.3783 0.050 Uiso calc R 1 . . H
  C29 -0.23536(10) 0.6275(2) 0.33788(8) 0.0466(4) Uani d . 1 . . C
  H29 -0.2849 0.6159 0.3519 0.056 Uiso calc R 1 . . H
  C30 -0.22347(10) 0.7665(2) 0.30158(9) 0.0509(4) Uani d . 1 . . C
  H30 -0.2649 0.8515 0.2910 0.061 Uiso calc R 1 . . H
  C31 -0.15167(9) 0.7828(2) 0.28053(8) 0.0416(4) Uani d . 1 . . C
  H31 -0.1446 0.8789 0.2554 0.050 Uiso calc R 1 . . H
  C32 0.06290(8) 0.5901(2) 0.31534(7) 0.0356(3) Uani d . 1 . . C
  H32A 0.0601 0.4670 0.3088 0.053 Uiso calc R 1 . . H
  H32B 0.0650 0.6157 0.3609 0.053 Uiso calc R 1 . . H
  H32C 0.1126 0.6346 0.3044 0.053 Uiso calc R 1 . . H
  C33 0.01057(8) 1.05973(16) 0.14203(6) 0.0262(3) Uani d . 1 . . C
  C34 -0.00444(8) 1.13959(18) 0.19661(7) 0.0314(3) Uani d . 1 . . C
  H34 0.0202 1.0963 0.2386 0.038 Uiso calc R 1 . . H
  C35 -0.05489(9) 1.28145(18) 0.19036(8) 0.0357(3) Uani d . 1 . . C
  H35 -0.0643 1.3345 0.2281 0.043 Uiso calc R 1 . . H
  C36 -0.09152(9) 1.34600(18) 0.12986(8) 0.0382(3) Uani d . 1 . . C
  H36 -0.1255 1.4440 0.1258 0.046 Uiso calc R 1 . . H
  C37 -0.07847(10) 1.26711(19) 0.07521(8) 0.0405(4) Uani d . 1 . . C
  H37 -0.1044 1.3096 0.0333 0.049 Uiso calc R 1 . . H
  C38 -0.02762(9) 1.12580(18) 0.08134(7) 0.0343(3) Uani d . 1 . . C
  H38 -0.0187 1.0732 0.0434 0.041 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 0.0247(6) 0.0256(7) 0.0256(7) -0.0011(5) 0.0074(5) 0.0015(5)
  C2 0.0258(6) 0.0259(7) 0.0237(6) -0.0021(5) 0.0049(5) -0.0012(5)
  C3 0.0291(6) 0.0263(7) 0.0251(7) -0.0019(5) 0.0081(5) -0.0014(5)
  C4 0.0345(7) 0.0265(7) 0.0301(7) -0.0045(6) 0.0137(6) 0.0008(6)
  C5 0.0279(6) 0.0284(7) 0.0277(7) -0.0063(5) 0.0094(5) -0.0051(5)
  C6 0.0249(6) 0.0321(7) 0.0275(7) -0.0009(5) 0.0063(5) -0.0022(6)
  C7 0.0285(6) 0.0255(7) 0.0261(7) -0.0024(5) 0.0072(5) 0.0028(5)
  C8 0.0250(6) 0.0285(7) 0.0244(6) -0.0018(5) 0.0059(5) 0.0005(5)
  C9 0.0279(6) 0.0261(7) 0.0250(6) -0.0011(5) 0.0062(5) -0.0016(5)
  C10 0.0329(7) 0.0250(7) 0.0282(7) -0.0031(6) 0.0100(6) 0.0017(5)
  C11 0.0294(6) 0.0230(7) 0.0264(7) -0.0033(5) 0.0076(5) 0.0029(5)
  C12 0.0324(7) 0.0491(9) 0.0363(8) -0.0037(7) 0.0107(6) -0.0099(7)
  C13 0.0494(9) 0.0529(10) 0.0419(9) -0.0083(8) 0.0222(8) -0.0138(8)
  C14 0.0597(10) 0.0401(9) 0.0282(8) -0.0153(8) 0.0078(7) -0.0052(7)
  C15 0.0431(8) 0.0350(8) 0.0381(8) -0.0049(7) -0.0052(7) -0.0008(7)
  C16 0.0333(7) 0.0273(7) 0.0380(8) 0.0004(6) 0.0031(6) -0.0006(6)
  C17 0.0307(7) 0.0310(7) 0.0308(7) 0.0033(6) 0.0091(6) 0.0061(6)
  C18 0.0305(7) 0.0286(7) 0.0339(7) -0.0066(6) 0.0119(6) -0.0074(6)
  C19 0.0322(7) 0.0430(9) 0.0334(8) -0.0044(6) 0.0107(6) -0.0056(6)
  C20 0.0301(7) 0.0507(10) 0.0443(9) -0.0026(7) 0.0117(7) -0.0118(7)
  C21 0.0378(8) 0.0495(10) 0.0537(10) -0.0100(7) 0.0265(7) -0.0113(8)
  C22 0.0516(9) 0.0478(10) 0.0515(10) -0.0035(8) 0.0299(8) 0.0042(8)
  C23 0.0404(8) 0.0405(9) 0.0462(9) 0.0015(7) 0.0192(7) 0.0052(7)
  C24 0.0252(6) 0.0254(7) 0.0312(7) 0.0009(5) 0.0083(5) 0.0020(5)
  C25 0.0264(6) 0.0265(7) 0.0299(7) -0.0008(5) 0.0078(5) -0.0009(5)
  C26 0.0291(6) 0.0320(7) 0.0276(7) -0.0003(6) 0.0092(5) -0.0006(6)
  C27 0.0342(7) 0.0364(8) 0.0326(8) 0.0027(6) 0.0131(6) 0.0040(6)
  C28 0.0421(8) 0.0465(9) 0.0409(9) -0.0031(7) 0.0205(7) 0.0071(7)
  C29 0.0351(8) 0.0600(11) 0.0521(10) 0.0023(8) 0.0248(7) 0.0050(8)
  C30 0.0392(8) 0.0570(11) 0.0629(11) 0.0169(8) 0.0251(8) 0.0149(9)
  C31 0.0394(8) 0.0410(9) 0.0495(9) 0.0079(7) 0.0207(7) 0.0124(7)
  C32 0.0279(7) 0.0464(9) 0.0326(8) 0.0003(6) 0.0074(6) 0.0077(7)
  C33 0.0260(6) 0.0238(7) 0.0301(7) -0.0041(5) 0.0092(5) 0.0006(5)
  C34 0.0290(7) 0.0345(8) 0.0306(7) -0.0014(6) 0.0072(6) -0.0014(6)
  C35 0.0333(7) 0.0334(8) 0.0442(9) -0.0017(6) 0.0169(6) -0.0082(7)
  C36 0.0346(7) 0.0254(7) 0.0570(10) 0.0027(6) 0.0155(7) 0.0032(7)
  C37 0.0469(9) 0.0333(8) 0.0404(9) 0.0037(7) 0.0091(7) 0.0114(7)
  C38 0.0455(8) 0.0291(7) 0.0300(7) 0.0011(6) 0.0128(6) 0.0022(6)
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 C2 . 1.5250(18) ?
  C1 C17 . 1.5365(18) ?
  C1 C6 . 1.5395(17) ?
  C1 C11 . 1.5432(18) ?
  C2 C7 . 1.3856(17) ?
  C2 C3 . 1.4160(18) ?
  C3 C10 . 1.3923(18) ?
  C3 C4 . 1.4602(18) ?
  C4 C5 . 1.3455(19) ?
  C4 H4 . 0.9500 ?
  C5 C18 . 1.4851(18) ?
  C5 C6 . 1.5148(19) ?
  C6 H6A . 0.9900 ?
  C6 H6B . 0.9900 ?
  C7 C8 . 1.4040(18) ?
  C7 H7 . 0.9500 ?
  C8 C9 . 1.4139(18) ?
  C8 C24 . 1.4755(17) ?
  C9 C10 . 1.3987(18) ?
  C9 C33 . 1.4908(18) ?
  C10 H10 . 0.9500 ?
  C11 C12 . 1.3885(19) ?
  C11 C16 . 1.3898(18) ?
  C12 C13 . 1.386(2) ?
  C12 H12 . 0.9500 ?
  C13 C14 . 1.380(2) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.379(2) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.385(2) ?
  C15 H15 . 0.9500 ?
  C16 H16 . 0.9500 ?
  C17 H17A . 0.9800 ?
  C17 H17B . 0.9800 ?
  C17 H17C . 0.9800 ?
  C18 C19 . 1.398(2) ?
  C18 C23 . 1.398(2) ?
  C19 C20 . 1.3912(19) ?
  C19 H19 . 0.9500 ?
  C20 C21 . 1.376(2) ?
  C20 H20 . 0.9500 ?
  C21 C22 . 1.378(2) ?
  C21 H21 . 0.9500 ?
  C22 C23 . 1.383(2) ?
  C22 H22 . 0.9500 ?
  C23 H23 . 0.9500 ?
  C24 C25 . 1.3453(18) ?
  C24 H24 . 0.9500 ?
  C25 C26 . 1.4902(18) ?
  C25 C32 . 1.5098(18) ?
  C26 C27 . 1.3954(19) ?
  C26 C31 . 1.396(2) ?
  C27 C28 . 1.3884(19) ?
  C27 H27 . 0.9500 ?
  C28 C29 . 1.374(2) ?
  C28 H28 . 0.9500 ?
  C29 C30 . 1.381(2) ?
  C29 H29 . 0.9500 ?
  C30 C31 . 1.384(2) ?
  C30 H30 . 0.9500 ?
  C31 H31 . 0.9500 ?
  C32 H32A . 0.9800 ?
  C32 H32B . 0.9800 ?
  C32 H32C . 0.9800 ?
  C33 C38 . 1.3914(19) ?
  C33 C34 . 1.3938(18) ?
  C34 C35 . 1.387(2) ?
  C34 H34 . 0.9500 ?
  C35 C36 . 1.378(2) ?
  C35 H35 . 0.9500 ?
  C36 C37 . 1.379(2) ?
  C36 H36 . 0.9500 ?
  C37 C38 . 1.388(2) ?
  C37 H37 . 0.9500 ?
  C38 H38 . 0.9500 ?