#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178384 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/06/4020696.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_4020696
loop_
_publ_author_name
'William R. Dolbier, Jr.'
'Yi-An Zhai'
'Merle A. Battiste'
'Khalil A. Abboud'
'Ion Ghiviriga'
_publ_section_title
;
 A Highly Pyramidalized Cage Alkene Formed via
 the Double Diels-Alder Cycloaddition of
 syn-4,5,13,14-Bis(dehydro)octafluoroparacyclophane
 to Anthracene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10336
_journal_page_last               10341
_journal_paper_doi               10.1021/jo051488v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H14 F8'
_chemical_formula_weight         526.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.872(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3031(5)
_cell_length_b                   14.1979(8)
_cell_length_c                   16.3548(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2087.9(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.675
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020696
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'
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
F1 F 0.6271(8) 0.4563(3) 0.2084(3) 0.042(3) Uani 0.71(7) 1 d P A 3
F2 F 0.5183(12) 0.5240(7) 0.2953(6) 0.047(2) Uani 0.71(7) 1 d P A 3
F1' F 0.610(3) 0.460(2) 0.2130(17) 0.123(16) Uani 0.29(7) 1 d P A 4
F2' F 0.485(7) 0.519(2) 0.2911(18) 0.089(9) Uani 0.29(7) 1 d P A 4
F3 F 0.6419(16) 0.3119(8) 0.2961(14) 0.062(4) Uani 0.46(13) 1 d P A 1
F4 F 0.520(4) 0.3845(18) 0.3731(10) 0.087(8) Uani 0.46(13) 1 d P A 1
F3' F 0.6447(10) 0.3146(8) 0.2880(12) 0.051(3) Uani 0.54(13) 1 d P A 2
F4' F 0.5325(15) 0.3787(7) 0.3744(6) 0.041(5) Uani 0.54(13) 1 d P A 2
F5 F -0.178(4) 0.383(4) 0.081(3) 0.15(2) Uani 0.17(4) 1 d P B 7
F6 F -0.112(4) 0.317(4) -0.0216(19) 0.123(18) Uani 0.17(4) 1 d P B 7
F5' F -0.1843(5) 0.4053(6) 0.0765(3) 0.063(2) Uani 0.83(4) 1 d P B 8
F6' F -0.1213(6) 0.3285(4) -0.0226(4) 0.0698(17) Uani 0.83(4) 1 d P B 8
F7 F -0.160(2) 0.2582(17) 0.167(2) 0.042(6) Uani 0.30(12) 1 d P A 5
F8 F -0.1046(12) 0.1831(7) 0.0615(10) 0.033(8) Uani 0.30(12) 1 d P A 5
F7' F -0.1643(13) 0.2628(9) 0.1556(16) 0.070(3) Uani 0.70(12) 1 d P A 6
F8' F -0.1033(8) 0.1845(6) 0.0594(7) 0.080(6) Uani 0.70(12) 1 d P A 6
C1 C 0.3574(2) 0.45915(14) 0.16906(13) 0.0302(5) Uani 1 1 d . A .
C2 C 0.2334(3) 0.49571(16) 0.19261(15) 0.0390(5) Uani 1 1 d . . .
H2A H 0.2475 0.5378 0.2392 0.047 Uiso 1 1 calc R . .
C3 C 0.0922(3) 0.47104(17) 0.14876(16) 0.0415(6) Uani 1 1 d . . .
H3A H 0.0090 0.4959 0.1652 0.050 Uiso 1 1 calc R . .
C4 C 0.0700(2) 0.40895(15) 0.07936(15) 0.0342(5) Uani 1 1 d . B .
C5 C 0.1891(2) 0.38892(14) 0.04603(13) 0.0286(4) Uani 1 1 d . . .
C6 C 0.3346(2) 0.41355(13) 0.09178(13) 0.0269(4) Uani 1 1 d . . .
C7 C 0.5002(3) 0.45110(16) 0.23827(15) 0.0370(5) Uani 1 1 d . . .
C8 C 0.5126(3) 0.35454(17) 0.29247(14) 0.0374(5) Uani 1 1 d . A .
C9 C 0.3807(2) 0.28917(15) 0.26376(13) 0.0308(5) Uani 1 1 d . . .
C10 C 0.2612(3) 0.30355(17) 0.29937(14) 0.0387(5) Uani 1 1 d . A .
H10A H 0.2779 0.3303 0.3543 0.046 Uiso 1 1 calc R . .
C11 C 0.1195(3) 0.27919(17) 0.25544(16) 0.0395(5) Uani 1 1 d . . .
H11A H 0.0388 0.2894 0.2801 0.047 Uiso 1 1 calc R A .
C12 C 0.0930(2) 0.23931(15) 0.17426(14) 0.0308(5) Uani 1 1 d . A .
C13 C 0.2134(2) 0.20759(14) 0.14670(12) 0.0244(4) Uani 1 1 d . . .
C14 C 0.3597(2) 0.23282(14) 0.19228(12) 0.0249(4) Uani 1 1 d . A .
C15 C -0.0722(3) 0.35168(19) 0.05984(18) 0.0443(6) Uani 1 1 d . . .
C16 C -0.0592(2) 0.25544(17) 0.11508(17) 0.0393(5) Uani 1 1 d . A .
C17 C 0.2824(3) 0.36919(16) -0.08101(15) 0.0410(6) Uani 1 1 d . . .
H17A H 0.2452 0.3816 -0.1397 0.049 Uiso 1 1 calc R . .
C18 C 0.4186(3) 0.39183(17) -0.03838(16) 0.0414(6) Uani 1 1 d . . .
H18A H 0.4878 0.4213 -0.0639 0.050 Uiso 1 1 calc R . .
C19 C 0.4552(2) 0.36678(15) 0.05461(14) 0.0317(5) Uani 1 1 d . . .
H19A H 0.5592 0.3835 0.0860 0.038 Uiso 1 1 calc R . .
C20 C 0.4187(2) 0.26303(14) 0.06122(13) 0.0273(4) Uani 1 1 d . A .
C21 C 0.4766(2) 0.20833(15) 0.14323(12) 0.0275(4) Uani 1 1 d . . .
H21A H 0.5802 0.2262 0.1742 0.033 Uiso 1 1 calc R A .
C22 C 0.4596(2) 0.10465(15) 0.12230(13) 0.0278(4) Uani 1 1 d . A .
C23 C 0.5715(3) 0.03737(17) 0.14059(15) 0.0370(5) Uani 1 1 d . . .
H23A H 0.6686 0.0534 0.1729 0.044 Uiso 1 1 calc R A .
C24 C 0.5388(3) -0.05400(17) 0.11075(16) 0.0417(6) Uani 1 1 d . A .
H24A H 0.6144 -0.1007 0.1229 0.050 Uiso 1 1 calc R . .
C25 C 0.3987(3) -0.07751(16) 0.06403(15) 0.0393(6) Uani 1 1 d . . .
H25A H 0.3789 -0.1399 0.0432 0.047 Uiso 1 1 calc R A .
C26 C 0.2849(3) -0.01069(15) 0.04685(14) 0.0327(5) Uani 1 1 d . A .
H26A H 0.1875 -0.0273 0.0154 0.039 Uiso 1 1 calc R . .
C27 C 0.3166(2) 0.08014(14) 0.07642(12) 0.0265(4) Uani 1 1 d . . .
C28 C 0.2099(2) 0.16271(14) 0.06010(12) 0.0240(4) Uani 1 1 d . A .
H28A H 0.1074 0.1452 0.0269 0.029 Uiso 1 1 calc R . .
C29 C 0.2804(2) 0.23974(14) 0.01794(12) 0.0259(4) Uani 1 1 d . . .
C30 C 0.1899(3) 0.32176(15) -0.02866(13) 0.0318(5) Uani 1 1 d . A .
H30A H 0.0882 0.3033 -0.0623 0.038 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
F1 C7 1.390(8) . ?
F2 C7 1.374(9) . ?
F1' C7 1.20(4) . ?
F2' C7 1.33(3) . ?
F3 C8 1.334(15) . ?
F4 C8 1.370(18) . ?
F3' C8 1.373(9) . ?
F4' C8 1.350(10) . ?
F5 C15 1.20(4) . ?
F6 C15 1.38(3) . ?
F5' C15 1.374(7) . ?
F6' C15 1.348(6) . ?
F7 C16 1.42(2) . ?
F8 C16 1.346(14) . ?
F7' C16 1.318(15) . ?
F8' C16 1.350(9) . ?
C1 C6 1.387(3) . ?
C1 C2 1.406(3) . ?
C1 C7 1.513(3) . ?
C2 C3 1.370(4) . ?
C3 C4 1.410(3) . ?
C4 C5 1.384(3) . ?
C4 C15 1.515(3) . ?
C5 C6 1.413(3) . ?
C5 C30 1.551(3) . ?
C6 C19 1.556(3) . ?
C7 C8 1.621(3) . ?
C8 C9 1.514(3) . ?
C9 C14 1.388(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.374(4) . ?
C11 C12 1.406(3) . ?
C12 C13 1.386(3) . ?
C12 C16 1.513(3) . ?
C13 C14 1.420(3) . ?
C13 C28 1.546(3) . ?
C14 C21 1.547(3) . ?
C15 C16 1.625(4) . ?
C17 C18 1.320(4) . ?
C17 C30 1.518(3) . ?
C18 C19 1.513(3) . ?
C19 C20 1.522(3) . ?
C20 C29 1.341(3) . ?
C20 C21 1.524(3) . ?
C21 C22 1.510(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.393(3) . ?
C23 C24 1.392(4) . ?
C24 C25 1.372(4) . ?
C25 C26 1.395(3) . ?
C26 C27 1.382(3) . ?
C27 C28 1.515(3) . ?
C28 C29 1.528(3) . ?
C29 C30 1.522(3) . ?
