#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011049.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_2011049
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e271
_journal_page_last  e272
_publ_section_title
;
Diethyl 9,10-Dihydro-9,10-ethanoanthracene-11,12-trans-dicarboxylate
;
loop_
_publ_author_name
  'Winicker, Dominik'
  'Bolte, Michael'
_chemical_formula_moiety  'C22 H22 O4'
_chemical_formula_sum  'C22 H22 O4'
_chemical_formula_weight  350.40
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  7.8786(7)
_cell_length_b  18.4170(10)
_cell_length_c  12.7580(10)
_cell_angle_alpha  90.00
_cell_angle_beta  96.971(5)
_cell_angle_gamma  90.00
_cell_volume  1837.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.267
_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  .38111(16)  .59519(7)  .13420(9)  .0240(3) Uani d . 1 . . C
  H1  .3211  .5675  .0732  .029 Uiso calc R 1 . . H
  C2  .43939(16)  .66933(7)  .10161(9)  .0242(2) Uani d . 1 . . C
  C3  .41512(17)  .69909(8)  .00107(10)  .0297(3) Uani d . 1 . . C
  H3  .3542  .6729  -.0557  .036 Uiso calc R 1 . . H
  C4  .48097(19)  .76782(8)  -.01596(12)  .0357(3) Uani d . 1 . . C
  H4  .4668  .7881  -.0849  .043 Uiso calc R 1 . . H
  C5  .56684(19)  .80667(8)  .06711(12)  .0361(3) Uani d . 1 . . C
  H5  .6092  .8539  .0551  .043 Uiso calc R 1 . . H
  C6  .59141(18)  .77681(7)  .16847(11)  .0313(3) Uani d . 1 . . C
  H6  .6508  .8034  .2254  .038 Uiso calc R 1 . . H
  C7  .52841(16)  .70808(7)  .18522(10)  .0250(3) Uani d . 1 . . C
  C8  .54884(16)  .66680(7)  .28887(9)  .0245(3) Uani d . 1 . . C
  H8  .6175  .6946  .3466  .029 Uiso calc R 1 . . H
  C9  .63006(16)  .59444(7)  .26816(10)  .0249(3) Uani d . 1 . . C
  C10  .78081(17)  .56647(8)  .32041(11)  .0314(3) Uani d . 1 . . C
  H10  .8405  .5918  .3784  .038 Uiso calc R 1 . . H
  C11  .84345(19)  .50087(8)  .28677(13)  .0370(3) Uani d . 1 . . C
  H11  .9475  .4817  .3212  .044 Uiso calc R 1 . . H
  C12  .75461(19)  .46345(8)  .20331(12)  .0363(3) Uani d . 1 . . C
  H12  .7992  .4191  .1803  .044 Uiso calc R 1 . . H
  C13  .60059(18)  .49010(7)  .15270(11)  .0306(3) Uani d . 1 . . C
  H13  .5384  .4635  .0969  .037 Uiso calc R 1 . . H
  C14  .53918(16)  .55603(7)  .18489(10)  .0248(3) Uani d . 1 . . C
  C15  .26295(16)  .60938(7)  .22189(9)  .0250(3) Uani d . 1 . . C
  H15  .2269  .5614  .2484  .030 Uiso calc R 1 . . H
  C16  .36417(16)  .65043(7)  .31507(9)  .0242(3) Uani d . 1 . . C
  H16  .3058  .6980  .3228  .029 Uiso calc R 1 . . H
  C51  .10326(17)  .65088(8)  .17813(10)  .0305(3) Uani d . 1 . . C
  O51  .04149(14)  .70085(7)  .22068(9)  .0466(3) Uani d . 1 . . O
  O52  .03809(13)  .62427(7)  .08508(8)  .0409(3) Uani d . 1 . . O
  C53  -.1162(2)  .65981(13)  .03503(13)  .0552(5) Uani d . 1 . . C
  H53A  -.2131  .6497  .0756  .066 Uiso calc R 1 . . H
  H53B  -.0986  .7130  .0335  .066 Uiso calc R 1 . . H
  C54  -.1541(3)  .63215(17)  -.07192(17)  .0811(9) Uani d . 1 . . C
  H54A  -.2564  .6563  -.1070  .122 Uiso calc R 1 . . H
  H54B  -.1743  .5797  -.0696  .122 Uiso calc R 1 . . H
  H54C  -.0571  .6418  -.1113  .122 Uiso calc R 1 . . H
  C61  .36465(17)  .60932(7)  .41834(10)  .0269(3) Uani d . 1 . . C
  O61  .26785(15)  .56111(6)  .43353(8)  .0416(3) Uani d . 1 . . O
  O62  .48275(14)  .63583(6)  .49145(8)  .0386(3) Uani d . 1 . . O
  C63  .4992(2)  .60234(11)  .59578(12)  .0467(4) Uani d . 1 . . C
  H63A  .4739  .5498  .5894  .056 Uiso calc R 1 . . H
  H63B  .4176  .6248  .6394  .056 Uiso calc R 1 . . H
  C64  .6758(3)  .61366(12)  .64529(14)  .0547(5) Uani d . 1 . . C
  H64A  .6902  .5917  .7158  .082 Uiso calc R 1 . . H
  H64B  .6995  .6658  .6513  .082 Uiso calc R 1 . . H
  H64C  .7554  .5910  .6018  .082 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  .0256(6)  .0248(6)  .0215(5)  .0004(4)  .0027(4)  -.0013(4)
  C2  .0233(6)  .0259(6)  .0241(5)  .0034(4)  .0061(4)  .0006(4)
  C3  .0305(7)  .0346(7)  .0247(6)  .0072(5)  .0061(5)  .0034(5)
  C4  .0380(7)  .0381(7)  .0330(7)  .0095(6)  .0126(6)  .0129(6)
  C5  .0383(8)  .0280(7)  .0447(8)  .0021(5)  .0159(6)  .0089(6)
  C6  .0327(7)  .0265(6)  .0362(7)  -.0014(5)  .0099(5)  -.0003(5)
  C7  .0247(6)  .0256(6)  .0255(6)  .0013(5)  .0066(4)  .0008(4)
  C8  .0257(6)  .0261(6)  .0217(5)  -.0034(5)  .0027(4)  -.0010(4)
  C9  .0254(6)  .0261(6)  .0239(5)  -.0013(5)  .0055(5)  .0032(4)
  C10  .0268(6)  .0354(7)  .0312(6)  -.0031(5)  .0007(5)  .0067(5)
  C11  .0284(7)  .0377(8)  .0448(8)  .0056(6)  .0039(6)  .0130(6)
  C12  .0382(8)  .0288(7)  .0435(8)  .0088(6)  .0111(6)  .0054(6)
  C13  .0355(7)  .0264(6)  .0306(6)  .0018(5)  .0070(5)  .0010(5)
  C14  .0258(6)  .0249(6)  .0242(5)  .0004(5)  .0055(5)  .0023(4)
  C15  .0251(6)  .0281(6)  .0221(5)  -.0022(5)  .0037(4)  -.0008(4)
  C16  .0260(6)  .0263(6)  .0207(5)  .0004(5)  .0041(4)  -.0005(4)
  C51  .0243(6)  .0435(8)  .0242(6)  -.0007(5)  .0056(5)  -.0006(5)
  O51  .0389(6)  .0605(8)  .0391(6)  .0175(5)  -.0004(5)  -.0109(5)
  O52  .0257(5)  .0651(7)  .0304(5)  .0070(5)  -.0023(4)  -.0115(5)
  C53  .0289(8)  .0993(15)  .0356(8)  .0193(9)  -.0038(6)  -.0097(9)
  C54  .0559(12)  .137(2)  .0459(11)  .0379(14)  -.0131(9)  -.0235(13)
  C61  .0279(6)  .0314(6)  .0223(5)  .0022(5)  .0064(5)  -.0002(5)
  O61  .0510(7)  .0448(6)  .0294(5)  -.0144(5)  .0061(4)  .0047(4)
  O62  .0374(6)  .0547(7)  .0225(5)  -.0114(5)  -.0009(4)  .0068(4)
  C63  .0413(8)  .0735(12)  .0247(7)  -.0029(8)  .0010(6)  .0151(7)
  C64  .0564(11)  .0637(12)  .0396(9)  -.0084(9)  -.0120(8)  .0080(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
  C1 C14 . 1.5145(17) ?
  C1 C2 . 1.5149(17) ?
  C1 C15 . 1.5619(17) ?
  C1 H1 . 1.0000 ?
  C2 C3 . 1.3866(17) ?
  C2 C7 . 1.3991(17) ?
  C3 C4 . 1.395(2) ?
  C3 H3 .  .9500 ?
  C4 C5 . 1.385(2) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.397(2) ?
  C5 H5 .  .9500 ?
  C6 C7 . 1.3857(18) ?
  C6 H6 .  .9500 ?
  C7 C8 . 1.5169(17) ?
  C8 C9 . 1.5153(17) ?
  C8 C16 . 1.5613(17) ?
  C8 H8 . 1.0000 ?
  C9 C10 . 1.3885(18) ?
  C9 C14 . 1.3991(17) ?
  C10 C11 . 1.392(2) ?
  C10 H10 .  .9500 ?
  C11 C12 . 1.385(2) ?
  C11 H11 .  .9500 ?
  C12 C13 . 1.393(2) ?
  C12 H12 .  .9500 ?
  C13 C14 . 1.3874(18) ?
  C13 H13 .  .9500 ?
  C15 C51 . 1.5193(18) ?
  C15 C16 . 1.5461(17) ?
  C15 H15 . 1.0000 ?
  C16 C61 . 1.5191(17) ?
  C16 H16 . 1.0000 ?
  C51 O51 . 1.2012(18) ?
  C51 O52 . 1.3286(16) ?
  O52 C53 . 1.4580(19) ?
  C53 C54 . 1.453(3) ?
  C53 H53A .  .9900 ?
  C53 H53B .  .9900 ?
  C54 H54A .  .9800 ?
  C54 H54B .  .9800 ?
  C54 H54C .  .9800 ?
  C61 O61 . 1.2013(17) ?
  C61 O62 . 1.3280(16) ?
  O62 C63 . 1.4584(17) ?
  C63 C64 . 1.472(2) ?
  C63 H63A .  .9900 ?
  C63 H63B .  .9900 ?
  C64 H64A .  .9800 ?
  C64 H64B .  .9800 ?
  C64 H64C .  .9800 ?