#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011317.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_2011317
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1136
_journal_page_last  1138
_publ_section_title
;
  C--H...\p interactions in 9-(n-dodecylaminomethyl)anthracene
;
loop_
_publ_author_name
  'Ramos Silva, M.'
  'Matos Beja, A.'
  'Paixao, J. A.'
  'Alte da Veiga, L.'
  'Sobral, A. J. F. N. '
  'Rebanda, N. G. C. L. '
  'Rocha Gonsalves, A. M. dA.'
_chemical_formula_moiety  'C27 H37 N'
_chemical_formula_sum  'C27 H37 N'
_chemical_formula_weight  375.58
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P c c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  'x+1/2, -y, -z+1/2'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  '-x-1/2, y, z-1/2'
  'x, -y-1/2, z-1/2'
_cell_length_a  17.760(9)
_cell_length_b  32.336(11)
_cell_length_c  7.9664(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4575(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.091
_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
  N12  .11720(10)  .15238(5)  .4914(2)  .0564(4) Uani d . 1 . . N
  H12  .0818(14)  .1707(8)  .442(3)  .085 Uiso d . 1 . . H
  C1  .14969(11)  .17500(6)  .8852(2)  .0548(5) Uani d . 1 . . C
  H1  .1754  .1578  .8113  .066 Uiso calc R 1 . . H
  C2  .18779(12)  .19274(7) 1.0136(3)  .0646(6) Uani d . 1 . . C
  H2  .2391  .1879 1.0258  .077 Uiso calc R 1 . . H
  C3  .14993(13)  .21852(7) 1.1292(3)  .0672(6) Uani d . 1 . . C
  H3  .1763  .2305 1.2176  .081 Uiso calc R 1 . . H
  C4  .07576(13)  .22587(6) 1.1118(2)  .0598(5) Uani d . 1 . . C
  H4  .0514  .2425 1.1901  .072 Uiso calc R 1 . . H
  C4A  .03378(11)  .20879(5)  .9763(2)  .0457(4) Uani d . 1 . . C
  C5  -.15867(11)  .21353(6)  .7887(3)  .0588(5) Uani d . 1 . . C
  H5  -.1827  .2309  .8645  .071 Uiso calc R 1 . . H
  C6  -.19728(12)  .19881(7)  .6556(3)  .0677(6) Uani d . 1 . . C
  H6  -.2477  .2057  .6414  .081 Uiso calc R 1 . . H
  C7  -.16124(13)  .17312(7)  .5387(3)  .0678(6) Uani d . 1 . . C
  H7  -.1879  .1635  .4461  .081 Uiso calc R 1 . . H
  C8  -.08833(12)  .16207(6)  .5582(3)  .0585(5) Uani d . 1 . . C
  H8  -.0659  .1450  .4785  .070 Uiso calc R 1 . . H
  C8A  -.04489(10)  .17590(5)  .6984(2)  .0453(4) Uani d . 1 . . C
  C9  .03062(10)  .16442(5)  .7260(2)  .0460(4) Uani d . 1 . . C
  C9A  .07136(10)  .18191(5)  .8600(2)  .0442(4) Uani d . 1 . . C
  C10  -.04173(11)  .21816(5)  .9515(2)  .0504(5) Uani d . 1 . . C
  H10  -.0662  .2351 1.0284  .060 Uiso calc R 1 . . H
  C10A  -.08156(10)  .20290(5)  .8152(2)  .0462(4) Uani d . 1 . . C
  C11  .06876(11)  .13273(5)  .6135(2)  .0518(5) Uani d . 1 . . C
  H11A  .0983  .1140  .6819  .062 Uiso calc R 1 . . H
  H11B  .0307  .1166  .5556  .062 Uiso calc R 1 . . H
  C13  .15351(11)  .12255(7)  .3788(3)  .0596(5) Uani d . 1 . . C
  H13A  .1791  .1021  .4472  .072 Uiso calc R 1 . . H
  H13B  .1917  .1371  .3148  .072 Uiso calc R 1 . . H
  C14  .10276(10)  .09979(6)  .2557(2)  .0539(5) Uani d . 1 . . C
  H14A  .0680  .0824  .3177  .065 Uiso calc R 1 . . H
  H14B  .0734  .1198  .1928  .065 Uiso calc R 1 . . H
  C15  .14756(11)  .07328(6)  .1345(2)  .0531(5) Uani d . 1 . . C
  H15A  .1860  .0903  .0825  .064 Uiso calc R 1 . . H
  H15B  .1728  .0517  .1974  .064 Uiso calc R 1 . . H
  C16  .10052(10)  .05344(6)  -.0022(2)  .0504(4) Uani d . 1 . . C
  H16A  .0712  .0747  -.0577  .061 Uiso calc R 1 . . H
  H16B  .0656  .0341  .0490  .061 Uiso calc R 1 . . H
  C17  .14694(10)  .03063(6)  -.1329(2)  .0539(5) Uani d . 1 . . C
  H17A  .1832  .0497  -.1809  .065 Uiso calc R 1 . . H
  H17B  .1749  .0088  -.0777  .065 Uiso calc R 1 . . H
  C18  .10071(10)  .01187(6)  -.2738(2)  .0520(5) Uani d . 1 . . C
  H18A  .0652  -.0077  -.2262  .062 Uiso calc R 1 . . H
  H18B  .0720  .0336  -.3279  .062 Uiso calc R 1 . . H
  C19  .14785(11)  -.01014(7)  -.4051(3)  .0577(5) Uani d . 1 . . C
  H19A  .1845  .0092  -.4496  .069 Uiso calc R 1 . . H
  H19B  .1754  -.0324  -.3511  .069 Uiso calc R 1 . . H
  C20  .10311(10)  -.02803(6)  -.5500(2)  .0534(5) Uani d . 1 . . C
  H20A  .0657  -.0469  -.5057  .064 Uiso calc R 1 . . H
  H20B  .0766  -.0058  -.6063  .064 Uiso calc R 1 . . H
  C21  .15080(10)  -.05078(6)  -.6776(3)  .0565(5) Uani d . 1 . . C
  H21A  .1760  -.0736  -.6215  .068 Uiso calc R 1 . . H
  H21B  .1894  -.0321  -.7183  .068 Uiso calc R 1 . . H
  C22  .10797(10)  -.06775(6)  -.8270(2)  .0513(5) Uani d . 1 . . C
  H22A  .0672  -.0851  -.7866  .062 Uiso calc R 1 . . H
  H22B  .0858  -.0449  -.8883  .062 Uiso calc R 1 . . H
  C23  .15623(13)  -.09268(7)  -.9454(3)  .0687(6) Uani d . 1 . . C
  H23A  .1783  -.1156  -.8839  .082 Uiso calc R 1 . . H
  H23B  .1971  -.0754  -.9851  .082 Uiso calc R 1 . . H
  C24  .11417(17)  -.10973(8) -1.0959(3)  .0855(8) Uani d . 1 . . C
  H24A  .0743  -.1275 -1.0581  .128 Uiso calc R 1 . . H
  H24B  .1482  -.1252 -1.1651  .128 Uiso calc R 1 . . H
  H24C  .0934  -.0873 -1.1597  .128 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
  N12  .0650(10)  .0538(9)  .0503(9)  -.0041(8)  .0100(8)  -.0081(7)
  C1  .0561(11)  .0589(11)  .0493(11)  .0090(9)  .0012(9)  -.0036(9)
  C2  .0600(12)  .0734(13)  .0603(12)  .0033(10)  -.0065(10)  -.0007(11)
  C3  .0758(15)  .0699(13)  .0558(12)  -.0027(11)  -.0132(11)  -.0100(11)
  C4  .0779(14)  .0539(11)  .0477(11)  .0044(9)  -.0034(10)  -.0118(8)
  C4A  .0606(10)  .0369(8)  .0395(9)  .0024(7)  .0034(8)  -.0019(7)
  C5  .0575(11)  .0582(11)  .0607(12)  .0106(9)  .0069(10)  .0051(10)
  C6  .0567(12)  .0713(13)  .0751(15)  .0055(10)  -.0048(11)  .0101(12)
  C7  .0691(13)  .0698(13)  .0646(13)  -.0034(11)  -.0149(11)  -.0016(11)
  C8  .0680(12)  .0558(11)  .0517(11)  -.0003(9)  -.0035(10)  -.0073(9)
  C8A  .0557(10)  .0390(8)  .0413(9)  -.0002(7)  .0031(8)  .0000(7)
  C9  .0557(10)  .0402(8)  .0422(9)  .0024(7)  .0053(8)  -.0035(7)
  C9A  .0541(10)  .0387(8)  .0397(9)  .0038(7)  .0033(7)  -.0003(7)
  C10  .0637(11)  .0438(9)  .0437(10)  .0092(8)  .0089(8)  -.0055(8)
  C10A  .0529(10)  .0405(9)  .0451(10)  .0032(7)  .0073(8)  .0032(7)
  C11  .0633(11)  .0452(9)  .0469(10)  -.0003(8)  .0072(8)  -.0029(8)
  C13  .0521(11)  .0736(13)  .0530(11)  -.0006(9)  .0048(9)  -.0204(10)
  C14  .0485(9)  .0645(12)  .0487(10)  .0018(8)  .0035(8)  -.0138(9)
  C15  .0519(10)  .0603(11)  .0472(10)  .0047(8)  .0018(8)  -.0119(8)
  C16  .0523(10)  .0536(10)  .0454(10)  .0026(8)  .0018(8)  -.0086(8)
  C17  .0518(10)  .0612(11)  .0488(11)  .0035(9)  .0019(8)  -.0139(9)
  C18  .0504(10)  .0549(10)  .0507(10)  .0027(8)  .0005(8)  -.0111(9)
  C19  .0506(10)  .0683(12)  .0541(11)  .0004(9)  -.0003(9)  -.0178(10)
  C20  .0513(10)  .0573(10)  .0517(11)  .0001(8)  -.0011(8)  -.0127(9)
  C21  .0504(10)  .0628(11)  .0564(12)  -.0007(9)  .0010(9)  -.0166(10)
  C22  .0558(10)  .0494(10)  .0487(10)  -.0029(8)  .0007(8)  -.0061(8)
  C23  .0711(14)  .0751(14)  .0598(13)  .0001(11)  .0066(10)  -.0204(11)
  C24  .124(2)  .0765(15)  .0564(13)  -.0018(14)  .0002(14)  -.0207(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
  N12 C11 . 1.446(2) ?
  N12 C13 . 1.467(2) ?
  N12 H12 .  .95(3) ?
  C1 C2 . 1.354(3) ?
  C1 C9A . 1.423(3) ?
  C1 H1 .  .9300 ?
  C2 C3 . 1.412(3) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.346(3) ?
  C3 H3 .  .9300 ?
  C4 C4A . 1.424(3) ?
  C4 H4 .  .9300 ?
  C4A C10 . 1.389(3) ?
  C4A C9A . 1.435(2) ?
  C5 C6 . 1.349(3) ?
  C5 C10A . 1.428(3) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.403(3) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.352(3) ?
  C7 H7 .  .9300 ?
  C8 C8A . 1.429(3) ?
  C8 H8 .  .9300 ?
  C8A C9 . 1.409(3) yes
  C8A C10A . 1.432(2) ?
  C9 C9A . 1.408(2) yes
  C9 C11 . 1.521(2) yes
  C10 C10A . 1.387(3) ?
  C10 H10 .  .9300 ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C13 C14 . 1.521(3) ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  C14 C15 . 1.517(2) ?
  C14 H14A .  .9700 ?
  C14 H14B .  .9700 ?
  C15 C16 . 1.515(2) ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C16 C17 . 1.519(2) ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C17 C18 . 1.517(3) ?
  C17 H17A .  .9700 ?
  C17 H17B .  .9700 ?
  C18 C19 . 1.517(3) ?
  C18 H18A .  .9700 ?
  C18 H18B .  .9700 ?
  C19 C20 . 1.516(3) ?
  C19 H19A .  .9700 ?
  C19 H19B .  .9700 ?
  C20 C21 . 1.514(2) ?
  C20 H20A .  .9700 ?
  C20 H20B .  .9700 ?
  C21 C22 . 1.515(3) ?
  C21 H21A .  .9700 ?
  C21 H21B .  .9700 ?
  C22 C23 . 1.508(3) ?
  C22 H22A .  .9700 ?
  C22 H22B .  .9700 ?
  C23 C24 . 1.516(3) ?
  C23 H23A .  .9700 ?
  C23 H23B .  .9700 ?
  C24 H24A .  .9600 ?
  C24 H24B .  .9600 ?
  C24 H24C .  .9600 ?