#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101239.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_4101239
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0603204
_journal_year                    2006
_chemical_formula_sum            'C40 H18 F10 O8'
_chemical_formula_weight         816.54
_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                96.910(10)
_cell_angle_beta                 91.736(9)
_cell_angle_gamma                93.071(10)
_cell_formula_units_Z            1
_cell_length_a                   5.9825(7)
_cell_length_b                   7.5763(10)
_cell_length_c                   19.295(2)
_cell_measurement_temperature    295(2)
_cell_volume                     866.37(18)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.565
_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               4101239
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 0.4404(5) 0.7612(4) 0.20807(18) 0.0692(9) Uani 1 1 d . . .
H1A H 0.5603 0.7939 0.2396 0.083 Uiso 1 1 calc R . .
C2 C 0.4632(6) 0.7784(5) 0.1390(2) 0.0807(10) Uani 1 1 d . . .
H2A H 0.5978 0.8246 0.1238 0.097 Uiso 1 1 calc R . .
C3 C 0.2884(7) 0.7279(5) 0.0916(2) 0.0866(11) Uani 1 1 d . . .
H3A H 0.3058 0.7386 0.0446 0.104 Uiso 1 1 calc R . .
C4 C 0.0897(7) 0.6621(5) 0.1136(2) 0.0824(10) Uani 1 1 d . . .
H4A H -0.0281 0.6280 0.0814 0.099 Uiso 1 1 calc R . .
C5 C 0.0625(6) 0.6461(5) 0.1829(2) 0.0738(9) Uani 1 1 d . . .
H5A H -0.0740 0.6024 0.1977 0.089 Uiso 1 1 calc R . .
C6 C 0.2401(5) 0.6954(4) 0.23132(16) 0.0641(8) Uani 1 1 d . . .
C7 C 0.2212(6) 0.6757(4) 0.3065(2) 0.0734(9) Uani 1 1 d . . .
O7 O 0.3759(5) 0.6876(4) 0.34796(14) 0.0995(9) Uani 1 1 d . . .
O8 O 0.0068(4) 0.6468(3) 0.32264(13) 0.0908(8) Uani 1 1 d . . .
C9 C -0.0299(8) 0.6187(6) 0.3948(2) 0.1025(13) Uani 1 1 d . . .
H9A H -0.1762 0.5591 0.3979 0.123 Uiso 1 1 calc R . .
H9B H 0.0822 0.5429 0.4104 0.123 Uiso 1 1 calc R . .
C10 C -0.0170(7) 0.7853(7) 0.4390(2) 0.0945(12) Uani 1 1 d . . .
C11 C -0.0024(6) 0.9214(6) 0.4791(2) 0.0844(11) Uani 1 1 d . . .
F1 F 0.9162(4) 0.0526(3) 0.21738(12) 0.0962(7) Uani 1 1 d . . .
C1' C 1.0893(6) 0.1372(4) 0.1898(2) 0.0726(10) Uani 1 1 d . . .
F2 F 0.9013(4) 0.0807(3) 0.08062(13) 0.1125(9) Uani 1 1 d . . .
C2' C 1.0806(7) 0.1498(5) 0.1196(2) 0.0815(11) Uani 1 1 d . . .
F3 F 1.2508(5) 0.2415(4) 0.02217(13) 0.1201(9) Uani 1 1 d . . .
C3' C 1.2593(7) 0.2293(5) 0.0897(2) 0.0803(10) Uani 1 1 d . . .
F4 F 1.6152(4) 0.3746(3) 0.10149(12) 0.1025(8) Uani 1 1 d . . .
C4' C 1.4418(6) 0.2951(5) 0.1305(2) 0.0756(10) Uani 1 1 d . . .
F5 F 1.6331(3) 0.3540(3) 0.23801(11) 0.0906(7) Uani 1 1 d . . .
C5' C 1.4478(6) 0.2802(4) 0.1998(2) 0.0725(10) Uani 1 1 d . . .
C6' C 1.2755(6) 0.2012(4) 0.23244(17) 0.0668(9) Uani 1 1 d . . .
C7' C 1.2832(7) 0.1773(5) 0.3081(2) 0.0767(10) Uani 1 1 d . . .
O7' O 1.1285(5) 0.1924(4) 0.34570(16) 0.1055(9) Uani 1 1 d . . .
O8' O 1.4865(4) 0.1370(3) 0.32759(13) 0.0863(8) Uani 1 1 d . . .
C9' C 1.5198(8) 0.1144(6) 0.4007(2) 0.1021(13) Uani 1 1 d . . .
H9'A H 1.4032 0.0324 0.4140 0.123 Uiso 1 1 calc R . .
H9'B H 1.6629 0.0635 0.4076 0.123 Uiso 1 1 calc R . .
C10' C 1.5148(8) 0.2819(7) 0.4443(2) 0.0941(12) Uani 1 1 d . . .
C11' C 1.5093(6) 0.4223(6) 0.48101(18) 0.0786(10) Uani 1 1 d . . .
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 1.365(5) . ?
C1 C6 1.381(4) . ?
C2 C3 1.374(5) . ?
C3 C4 1.363(6) . ?
C4 C5 1.371(5) . ?
C5 C6 1.398(5) . ?
C6 C7 1.484(5) . ?
C7 O7 1.197(4) . ?
C7 O8 1.342(4) . ?
O8 C9 1.455(5) . ?
C9 C10 1.433(7) . ?
C10 C11 1.209(6) . ?
C11 C11 1.354(10) 2_576 ?
F1 C1' 1.346(4) . ?
C1' C2' 1.368(5) . ?
C1' C6' 1.394(5) . ?
F2 C2' 1.337(4) . ?
C2' C3' 1.375(6) . ?
F3 C3' 1.316(4) . ?
C3' C4' 1.363(5) . ?
F4 C4' 1.342(4) . ?
C4' C5' 1.355(5) . ?
F5 C5' 1.367(4) . ?
C5' C6' 1.372(5) . ?
C6' C7' 1.493(5) . ?
C7' O7' 1.194(4) . ?
C7' O8' 1.324(4) . ?
O8' C9' 1.450(5) . ?
C9' C10' 1.438(6) . ?
C10' C11' 1.208(5) . ?
C11' C11' 1.321(9) 2_866 ?
