#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101240.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_4101240
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0603204
_journal_year                    2006
_chemical_formula_sum            'C20 H9 F5 O4'
_chemical_formula_weight         408.27
_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                97.473(16)
_cell_angle_beta                 91.757(16)
_cell_angle_gamma                92.796(17)
_cell_formula_units_Z            2
_cell_length_a                   5.9737(13)
_cell_length_b                   7.5892(16)
_cell_length_c                   19.199(3)
_cell_measurement_temperature    295(2)
_cell_volume                     861.4(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.574
_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               4101240
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 0.4374(14) 0.7636(16) 0.2043(5) 0.074(2) Uani 0.738(9) 1 d PGU A 2
H1A H 0.5609 0.8002 0.2370 0.089 Uiso 0.738(9) 1 d PG A 2
C2 C 0.4589(17) 0.7786(19) 0.1350(6) 0.093(3) Uani 0.738(9) 1 d PGU A 2
H2A H 0.5964 0.8275 0.1190 0.112 Uiso 0.738(9) 1 d PG A 2
C3 C 0.285(2) 0.7240(17) 0.0879(4) 0.090(2) Uani 0.738(9) 1 d PGU A 2
H3A H 0.3010 0.7334 0.0390 0.108 Uiso 0.738(9) 1 d PG A 2
C4 C 0.0876(16) 0.6564(12) 0.1104(3) 0.082(2) Uani 0.738(9) 1 d PGU A 2
H4A H -0.0337 0.6183 0.0770 0.098 Uiso 0.738(9) 1 d PG A 2
C5 C 0.0616(12) 0.6424(11) 0.1799(3) 0.0714(19) Uani 0.738(9) 1 d PGU A 2
H5A H -0.0778 0.5960 0.1955 0.086 Uiso 0.738(9) 1 d PG A 2
C6 C 0.2389(14) 0.6959(13) 0.2281(3) 0.0682(18) Uani 0.738(9) 1 d PGU A 2
C7 C 0.2191(14) 0.6742(15) 0.3038(4) 0.071(2) Uani 0.738(9) 1 d PU A 2
O7 O 0.376(2) 0.683(3) 0.3441(6) 0.121(4) Uani 0.738(9) 1 d PU A 2
O8 O 0.0064(11) 0.6412(10) 0.3196(3) 0.0930(19) Uani 0.738(9) 1 d PU A 2
C9 C -0.031(2) 0.6199(12) 0.3926(5) 0.098(2) Uani 0.738(9) 1 d PGU A 2
H9A H 0.0625 0.5255 0.4017 0.118 Uiso 0.738(9) 1 d PG A 2
H9B H -0.1823 0.5709 0.3849 0.118 Uiso 0.738(9) 1 d PG A 2
C10 C -0.0209(10) 0.7815(9) 0.4386(3) 0.0902(19) Uani 0.738(9) 1 d PU A 2
C11 C -0.0104(19) 0.914(2) 0.4785(7) 0.083(3) Uani 0.738(9) 1 d PU . 2
F1 F 1.0897(9) 0.9512(8) 0.7854(3) 0.0988(15) Uani 0.738(9) 1 d PGU A 2
C1' C 0.9165(8) 0.8667(6) 0.8130(2) 0.0750(16) Uani 0.738(9) 1 d PGU A 2
F2 F 1.1051(10) 0.9223(9) 0.9221(3) 0.1142(15) Uani 0.738(9) 1 d PGU A 2
C2' C 0.9255(8) 0.8536(6) 0.8831(2) 0.0857(18) Uani 0.738(9) 1 d PGU A 2
F3 F 0.7555(12) 0.7616(11) 0.9806(2) 0.129(2) Uani 0.738(9) 1 d PGU A 2
C3' C 0.7467(9) 0.7743(7) 0.9131(2) 0.090(2) Uani 0.738(9) 1 d PGU A 2
F4 F 0.3904(10) 0.6296(9) 0.9013(3) 0.1083(18) Uani 0.738(9) 1 d PGU A 2
C4' C 0.5638(9) 0.7091(7) 0.8723(3) 0.0831(19) Uani 0.738(9) 1 d PGU A 2
F5 F 0.3719(10) 0.6511(10) 0.7649(3) 0.1001(16) Uani 0.738(9) 1 d PGU A 2
C5' C 0.5575(8) 0.7243(7) 0.8030(3) 0.0828(19) Uani 0.738(9) 1 d PGU A 2
C6' C 0.7299(9) 0.8033(8) 0.7704(2) 0.0736(16) Uani 0.738(9) 1 d PGU A 2
C7' C 0.7198(15) 0.8259(11) 0.6939(4) 0.0757(18) Uani 0.738(9) 1 d PU A 2
O7' O 0.865(2) 0.8143(18) 0.6569(7) 0.124(4) Uani 0.738(9) 1 d PU A 2
O8' O 0.5105(16) 0.8642(15) 0.6762(4) 0.092(2) Uani 0.738(9) 1 d PU A 2
C9' C 0.474(2) 0.8912(19) 0.6042(6) 0.112(4) Uani 0.738(9) 1 d PGU A 2
H9'A H 0.5751 0.9542 0.5771 0.134 Uiso 0.738(9) 1 d PG A 2
H9'B H 0.3259 0.9310 0.5970 0.134 Uiso 0.738(9) 1 d PG A 2
C10' C 0.4883(12) 0.7189(10) 0.5561(3) 0.0920(19) Uani 0.738(9) 1 d PU A 2
C11' C 0.497(2) 0.5890(15) 0.5191(6) 0.082(3) Uani 0.738(9) 1 d PU . 2
C1P C 0.454(4) 0.765(5) 0.2228(17) 0.087(8) Uani 0.262(9) 1 d PGU A 1
H1P H 0.5815 0.7910 0.2519 0.104 Uiso 0.262(9) 1 d PG A 1
C2P C 0.461(5) 0.784(6) 0.1519(18) 0.094(9) Uani 0.262(9) 1 d PGU A 1
H2P H 0.5940 0.8234 0.1336 0.113 Uiso 0.262(9) 1 d PG A 1
C3P C 0.270(6) 0.744(5) 0.1084(13) 0.104(8) Uani 0.262(9) 1 d PGU A 1
H3P H 0.2753 0.7572 0.0610 0.125 Uiso 0.262(9) 1 d PG A 1
C4P C 0.072(5) 0.685(4) 0.1359(11) 0.111(10) Uani 0.262(9) 1 d PGU A 1
H4P H -0.0561 0.6587 0.1068 0.133 Uiso 0.262(9) 1 d PG A 1
C5P C 0.064(3) 0.666(4) 0.2068(12) 0.095(8) Uani 0.262(9) 1 d PGU A 1
H5P H -0.0687 0.6264 0.2251 0.114 Uiso 0.262(9) 1 d PG A 1
C6P C 0.255(4) 0.706(5) 0.2503(12) 0.083(7) Uani 0.262(9) 1 d PGU A 1
C7P C 0.272(5) 0.693(4) 0.3318(18) 0.072(5) Uani 0.262(9) 1 d PU A 1
O7P O 0.422(5) 0.692(5) 0.3631(15) 0.090(6) Uani 0.262(9) 1 d PU A 1
O8P O 0.059(3) 0.687(2) 0.3492(12) 0.091(5) Uani 0.262(9) 1 d PU A 1
C9P C 0.050(4) 0.630(4) 0.4229(17) 0.098(5) Uani 0.262(9) 1 d PGU A 1
H9PA H 0.1432 0.5298 0.4189 0.118 Uiso 0.262(9) 1 d PG A 1
H9PB H -0.1035 0.5848 0.4191 0.118 Uiso 0.262(9) 1 d PG A 1
C10P C 0.154(3) 0.766(2) 0.4821(10) 0.095(5) Uani 0.262(9) 1 d PU A 1
C11P C 0.059(5) 0.948(6) 0.491(3) 0.097(10) Uani 0.262(9) 1 d PU . 1
F1P F 1.049(3) 0.922(3) 0.7602(11) 0.132(7) Uani 0.262(9) 1 d PGU A 1
C1P' C 0.877(2) 0.840(2) 0.7893(9) 0.095(6) Uani 0.262(9) 1 d PGU A 1
F2P F 1.080(3) 0.897(3) 0.8964(10) 0.176(10) Uani 0.262(9) 1 d PGU A 1
C2P' C 0.896(2) 0.829(2) 0.8603(9) 0.101(6) Uani 0.262(9) 1 d PGU A 1
F3P F 0.719(4) 0.737(4) 0.9587(9) 0.152(8) Uani 0.262(9) 1 d PGU A 1
C3P' C 0.718(3) 0.751(2) 0.8911(8) 0.106(7) Uani 0.262(9) 1 d PGU A 1
F4P F 0.362(3) 0.608(3) 0.8792(10) 0.129(7) Uani 0.262(9) 1 d PGU A 1
C4P' C 0.533(2) 0.690(2) 0.8510(9) 0.093(6) Uani 0.262(9) 1 d PGU A 1
F5P F 0.336(2) 0.626(3) 0.7441(10) 0.098(5) Uani 0.262(9) 1 d PGU A 1
C5P' C 0.521(2) 0.7006(19) 0.7815(9) 0.073(4) Uani 0.262(9) 1 d PGU A 1
C6P' C 0.692(2) 0.776(2) 0.7471(8) 0.076(4) Uani 0.262(9) 1 d PGU A 1
C7P' C 0.674(5) 0.784(4) 0.6663(15) 0.094(6) Uani 0.262(9) 1 d PU A 1
O7P' O 0.877(6) 0.795(3) 0.639(2) 0.111(9) Uani 0.262(9) 1 d PU A 1
O8P' O 0.487(5) 0.826(5) 0.6478(14) 0.109(8) Uani 0.262(9) 1 d PU A 1
C9P' C 0.469(5) 0.865(3) 0.5764(15) 0.084(5) Uani 0.262(9) 1 d PGU A 1
H9'C H 0.6295 0.8804 0.5759 0.100 Uiso 0.262(9) 1 d PG A 1
H9'D H 0.4109 0.9813 0.5853 0.100 Uiso 0.262(9) 1 d PG A 1
C10Q C 0.343(3) 0.7322(17) 0.5209(11) 0.086(4) Uani 0.262(9) 1 d PU A 1
C11Q C 0.445(4) 0.543(4) 0.512(2) 0.080(9) Uani 0.262(9) 1 d PU . 1
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 1.3600 . ?
C1 C6 1.3831 . ?
C2 C3 1.3691 . ?
C3 C4 1.3653 . ?
C4 C5 1.3659 . ?
C5 C6 1.3931 . ?
C6 C7 1.492(9) . ?
C7 O7 1.191(9) . ?
C7 O8 1.335(9) . ?
O8 C9 1.454(11) . ?
C9 C10 1.413(11) . ?
C10 C11 1.178(15) . ?
C11 C11 1.45(3) 2_576 ?
F1 C1' 1.3491 . ?
C1' C2' 1.3624 . ?
C1' C6' 1.3899 . ?
F2 C2' 1.3330 . ?
C2' C3' 1.3780 . ?
F3 C3' 1.3108 . ?
C3' C4' 1.3586 . ?
F4 C4' 1.3449 . ?
C4' C5' 1.3499 . ?
F5 C5' 1.3634 . ?
C5' C6' 1.3744 . ?
C6' C7' 1.499(8) . ?
C7' O7' 1.137(13) . ?
C7' O8' 1.342(12) . ?
O8' C9' 1.435(12) . ?
C9' C10' 1.507(13) . ?
C10' C11' 1.143(13) . ?
C11' C11' 1.45(2) 2_666 ?
C1P C2P 1.3900 . ?
C1P C6P 1.3900 . ?
C2P C3P 1.3900 . ?
C3P C4P 1.3900 . ?
C4P C5P 1.3900 . ?
C5P C6P 1.3900 . ?
C6P C7P 1.58(3) . ?
C7P O7P 1.06(4) . ?
C7P O8P 1.32(3) . ?
O8P C9P 1.53(3) . ?
C9P C10P 1.53(4) . ?
C10P C10Q 1.39(3) . ?
C10P C11P 1.51(5) . ?
C11P C11P 1.11(9) 2_576 ?
F1P C1P' 1.3486 . ?
C1P' C2P' 1.3774 . ?
C1P' C6P' 1.3800 . ?
F2P C2P' 1.3308 . ?
C2P' C3P' 1.3757 . ?
F3P C3P' 1.3168 . ?
C3P' C4P' 1.3537 . ?
F4P C4P' 1.3351 . ?
C4P' C5P' 1.3457 . ?
F5P C5P' 1.3536 . ?
C5P' C6P' 1.3750 . ?
C6P' C7P' 1.56(3) . ?
C7P' O8P' 1.23(4) . ?
C7P' O7P' 1.33(4) . ?
O8P' C9P' 1.44(3) . ?
C9P' C10Q 1.52(3) . ?
C10Q C11Q 1.58(4) . ?
C11Q C11Q 1.02(6) 2_666 ?
