#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060778.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_4060778
loop_
_publ_author_name
'Cera, M'
Cerrada,E.
Laguna,M.
'Mata, J. A.'
'Teruel, H.'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om010614s
_journal_year                    2002
_chemical_formula_sum            'C30 H32'
_chemical_formula_weight         392.56
_chemical_name_common            Difulvene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.95(3)
_cell_angle_beta                 92.62(3)
_cell_angle_gamma                110.69(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6485(17)
_cell_length_b                   11.909(3)
_cell_length_c                   12.042(3)
_cell_measurement_temperature    213(2)
_cell_volume                     1146.4(5)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.137
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1486(5) 1.4015(4) 1.0992(3) 0.0398(11) Uani 1 1 d . . .
C2 C 0.2393(5) 1.4705(4) 1.1992(3) 0.0421(11) Uani 1 1 d . . .
C3 C 0.1574(6) 1.5172(4) 1.2785(3) 0.0495(12) Uani 1 1 d . . .
H3A H 0.2179 1.5638 1.3457 0.059 Uiso 1 1 calc R . .
C4 C -0.0101(6) 1.4974(4) 1.2620(3) 0.0477(12) Uani 1 1 d . . .
C5 C -0.0953(6) 1.4285(4) 1.1634(3) 0.0467(12) Uani 1 1 d . . .
H5A H -0.2095 1.4135 1.1515 0.056 Uiso 1 1 calc R . .
C6 C -0.0214(5) 1.3802(4) 1.0806(3) 0.0405(11) Uani 1 1 d . . .
C7 C 0.2303(5) 1.3533(4) 1.0089(3) 0.0446(12) Uani 1 1 d . . .
H7A H 0.2382 1.3878 0.9422 0.053 Uiso 1 1 calc R . .
C8 C 0.4227(6) 1.4976(4) 1.2228(4) 0.0604(14) Uani 1 1 d . . .
H8A H 0.4701 1.5685 1.2798 0.091 Uiso 1 1 calc R . .
H8B H 0.4766 1.5133 1.1544 0.091 Uiso 1 1 calc R . .
H8C H 0.4393 1.4286 1.2493 0.091 Uiso 1 1 calc R . .
C9 C -0.0983(7) 1.5508(5) 1.3477(4) 0.0680(15) Uani 1 1 d . . .
H9A H -0.0737 1.5327 1.4214 0.102 Uiso 1 1 calc R . .
H9B H -0.2171 1.5158 1.3270 0.102 Uiso 1 1 calc R . .
H9C H -0.0602 1.6381 1.3493 0.102 Uiso 1 1 calc R . .
C10 C -0.1210(6) 1.3069(4) 0.9744(3) 0.0537(13) Uani 1 1 d . . .
H10A H -0.0641 1.3369 0.9103 0.081 Uiso 1 1 calc R . .
H10B H -0.2295 1.3139 0.9705 0.081 Uiso 1 1 calc R . .
H10C H -0.1339 1.2225 0.9734 0.081 Uiso 1 1 calc R . .
C11 C 0.2937(5) 1.2660(4) 1.0127(3) 0.0404(11) Uani 1 1 d . . .
C12 C 0.2923(5) 1.1955(4) 1.1034(3) 0.0437(12) Uani 1 1 d . . .
H12A H 0.2540 1.2096 1.1736 0.052 Uiso 1 1 calc R . .
C13 C 0.3520(5) 1.1086(4) 1.0748(3) 0.0430(12) Uani 1 1 d . . .
H13A H 0.3595 1.0536 1.1227 0.052 Uiso 1 1 calc R . .
C14 C 0.4061(5) 1.1070(4) 0.9589(3) 0.0405(11) Uani 1 1 d . . .
H14A H 0.5264 1.1218 0.9611 0.049 Uiso 1 1 calc R . .
C15 C 0.3689(5) 1.2149(4) 0.9169(3) 0.0409(11) Uani 1 1 d . . .
H15A H 0.4727 1.2774 0.9004 0.049 Uiso 1 1 calc R . .
C16 C 0.2532(6) 1.1531(4) 0.8066(3) 0.0483(13) Uani 1 1 d . . .
H16A H 0.2425 1.2078 0.7534 0.058 Uiso 1 1 calc R . .
C17 C 0.3328(5) 1.0630(4) 0.7652(3) 0.0403(11) Uani 1 1 d . . .
C18 C 0.3060(5) 0.9970(4) 0.8667(3) 0.0374(11) Uani 1 1 d . . .
H18A H 0.3384 0.9248 0.8629 0.045 Uiso 1 1 calc R . .
C19 C 0.1249(5) 0.9752(4) 0.8766(3) 0.0442(12) Uani 1 1 d . . .
H19A H 0.0483 0.9088 0.9037 0.053 Uiso 1 1 calc R . .
C20 C 0.0921(6) 1.0665(4) 0.8402(3) 0.0493(13) Uani 1 1 d . . .
H20A H -0.0116 1.0756 0.8361 0.059 Uiso 1 1 calc R . .
C21 C 0.4872(6) 0.9614(4) 0.6453(3) 0.0386(11) Uani 1 1 d . . .
C22 C 0.3934(6) 0.8389(4) 0.6205(3) 0.0449(12) Uani 1 1 d . . .
C23 C 0.4732(6) 0.7574(4) 0.5889(3) 0.0507(13) Uani 1 1 d . . .
H23A H 0.4091 0.6743 0.5709 0.061 Uiso 1 1 calc R . .
C24 C 0.6421(7) 0.7953(5) 0.5835(3) 0.0508(13) Uani 1 1 d . . .
C25 C 0.7353(6) 0.9180(5) 0.6089(3) 0.0491(13) Uani 1 1 d . . .
H25A H 0.8508 0.9454 0.6054 0.059 Uiso 1 1 calc R . .
C26 C 0.6599(6) 1.0015(4) 0.6396(3) 0.0437(12) Uani 1 1 d . . .
C27 C 0.4099(5) 1.0533(4) 0.6755(3) 0.0442(12) Uani 1 1 d . . .
H27A H 0.4171 1.1094 0.6256 0.053 Uiso 1 1 calc R . .
C28 C 0.2068(6) 0.7909(4) 0.6224(4) 0.0610(14) Uani 1 1 d . . .
H28A H 0.1599 0.7109 0.5782 0.091 Uiso 1 1 calc R . .
H28B H 0.1615 0.8452 0.5909 0.091 Uiso 1 1 calc R . .
H28C H 0.1794 0.7859 0.6993 0.091 Uiso 1 1 calc R . .
C29 C 0.7249(7) 0.7061(5) 0.5478(4) 0.0775(18) Uani 1 1 d . . .
H29A H 0.6408 0.6271 0.5208 0.116 Uiso 1 1 calc R . .
H29B H 0.7930 0.7001 0.6114 0.116 Uiso 1 1 calc R . .
H29C H 0.7942 0.7339 0.4882 0.116 Uiso 1 1 calc R . .
C30 C 0.7635(6) 1.1347(4) 0.6654(3) 0.0610(14) Uani 1 1 d . . .
H30A H 0.7294 1.1778 0.6116 0.091 Uiso 1 1 calc R . .
H30B H 0.8797 1.1462 0.6606 0.091 Uiso 1 1 calc R . .
H30C H 0.7484 1.1659 0.7407 0.091 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.399(5) . ?
C1 C6 1.403(6) . ?
C1 C7 1.489(5) . ?
C2 C3 1.391(6) . ?
C2 C8 1.508(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.372(6) . ?
C4 C9 1.519(6) . ?
C5 C6 1.383(6) . ?
C6 C10 1.496(5) . ?
C7 C11 1.340(5) . ?
C11 C12 1.455(6) . ?
C11 C15 1.517(5) . ?
C12 C13 1.328(5) . ?
C13 C14 1.492(5) . ?
C14 C18 1.567(5) . ?
C14 C15 1.564(5) . ?
C15 C16 1.558(5) . ?
C16 C17 1.516(5) . ?
C16 C20 1.519(6) . ?
C17 C27 1.309(5) . ?
C17 C18 1.514(6) . ?
C18 C19 1.508(6) . ?
C19 C20 1.332(6) . ?
C21 C22 1.382(6) . ?
C21 C26 1.406(6) . ?
C21 C27 1.490(6) . ?
C22 C23 1.404(6) . ?
C22 C28 1.512(6) . ?
C23 C24 1.375(6) . ?
C24 C25 1.384(6) . ?
C24 C29 1.511(6) . ?
C25 C26 1.393(6) . ?
C26 C30 1.506(6) . ?
