#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100464.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_4100464
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050305j
_journal_year                    2005
_chemical_formula_moiety         'C70 F30'
_chemical_formula_sum            'C70 F30'
_chemical_formula_weight         1410.70
_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                82.2470(10)
_cell_angle_beta                 86.6060(10)
_cell_angle_gamma                81.9760(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1433(7)
_cell_length_b                   12.3153(7)
_cell_length_c                   15.6682(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2297.1(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.040
_cod_database_code               4100464
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 0.36326(18) -0.01613(18) 0.79685(13) 0.0162(4) Uani 1 1 d . . .
C2 C 0.41552(18) 0.03218(17) 0.70997(14) 0.0161(4) Uani 1 1 d . . .
C3 C 0.53020(18) 0.06782(18) 0.72190(14) 0.0179(4) Uani 1 1 d . . .
C4 C 0.51080(17) 0.09514(18) 0.81490(14) 0.0165(4) Uani 1 1 d . . .
C5 C 0.41790(18) 0.04877(17) 0.85613(14) 0.0162(4) Uani 1 1 d . . .
C6 C 0.36040(18) 0.09598(18) 0.92326(13) 0.0171(4) Uani 1 1 d . . .
C7 C 0.23677(18) 0.09340(18) 0.94386(13) 0.0168(4) Uani 1 1 d . . .
C8 C 0.18458(18) 0.07325(18) 0.86369(14) 0.0178(4) Uani 1 1 d . . .
C9 C 0.23854(18) 0.02213(18) 0.80018(13) 0.0162(4) Uani 1 1 d . . .
C10 C 0.16710(18) 0.03882(18) 0.72055(14) 0.0175(4) Uani 1 1 d . . .
C11 C 0.23220(18) 0.08614(18) 0.64354(14) 0.0172(4) Uani 1 1 d . . .
C12 C 0.35391(18) 0.07647(18) 0.64228(14) 0.0168(4) Uani 1 1 d . . .
C13 C 0.38629(19) 0.16224(18) 0.57426(13) 0.0178(4) Uani 1 1 d . . .
C14 C 0.49708(19) 0.20375(19) 0.57235(14) 0.0197(5) Uani 1 1 d . . .
C15 C 0.54481(17) 0.17411(19) 0.66276(14) 0.0175(4) Uani 1 1 d . . .
C16 C 0.57038(17) 0.26572(19) 0.69043(14) 0.0186(5) Uani 1 1 d . . .
C17 C 0.59731(18) 0.27497(19) 0.78207(14) 0.0184(5) Uani 1 1 d . . .
C18 C 0.54360(17) 0.18739(18) 0.84232(14) 0.0171(4) Uani 1 1 d . . .
C19 C 0.48173(18) 0.23739(19) 0.90941(14) 0.0180(5) Uani 1 1 d . . .
C20 C 0.39081(18) 0.19237(18) 0.94851(14) 0.0175(4) Uani 1 1 d . . .
C21 C 0.28853(19) 0.26254(19) 0.97316(14) 0.0191(5) Uani 1 1 d . . .
C22 C 0.19890(19) 0.21292(19) 0.96505(14) 0.0185(5) Uani 1 1 d . . .
C23 C 0.08492(18) 0.2764(2) 0.94587(14) 0.0207(5) Uani 1 1 d . . .
C24 C 0.04233(18) 0.2388(2) 0.86539(15) 0.0201(5) Uani 1 1 d . . .
C25 C 0.08256(17) 0.14227(19) 0.83346(14) 0.0179(4) Uani 1 1 d . . .
C26 C 0.07513(18) 0.13021(19) 0.74441(14) 0.0190(5) Uani 1 1 d . . .
C27 C 0.03715(18) 0.21985(19) 0.68737(15) 0.0197(5) Uani 1 1 d . . .
C28 C 0.07926(19) 0.2395(2) 0.59275(15) 0.0213(5) Uani 1 1 d . . .
C29 C 0.19446(19) 0.17431(19) 0.58541(14) 0.0191(5) Uani 1 1 d . . .
C30 C 0.29145(19) 0.22224(19) 0.54256(14) 0.0195(5) Uani 1 1 d . . .
C31 C 0.2836(2) 0.3410(2) 0.50094(15) 0.0223(5) Uani 1 1 d . . .
C32 C 0.3808(2) 0.39207(19) 0.53212(14) 0.0216(5) Uani 1 1 d . . .
C33 C 0.47526(19) 0.3301(2) 0.56439(14) 0.0211(5) Uani 1 1 d . . .
C34 C 0.53034(18) 0.3646(2) 0.63162(15) 0.0209(5) Uani 1 1 d . . .
C35 C 0.49514(19) 0.46427(19) 0.66148(15) 0.0213(5) Uani 1 1 d . . .
C36 C 0.49643(18) 0.47199(19) 0.75423(15) 0.0208(5) Uani 1 1 d . . .
C37 C 0.53554(18) 0.38214(19) 0.81140(15) 0.0188(5) Uani 1 1 d . . .
C38 C 0.47703(18) 0.35767(18) 0.89145(14) 0.0187(5) Uani 1 1 d . . .
C39 C 0.38363(19) 0.42702(19) 0.91507(15) 0.0213(5) Uani 1 1 d . . .
C40 C 0.28847(19) 0.38602(19) 0.97408(15) 0.0213(5) Uani 1 1 d . . .
C41 C 0.18658(19) 0.44776(19) 0.92597(15) 0.0214(5) Uani 1 1 d . . .
C42 C 0.09685(19) 0.3976(2) 0.91273(15) 0.0229(5) Uani 1 1 d . . .
C43 C 0.03777(19) 0.4306(2) 0.83455(16) 0.0231(5) Uani 1 1 d . . .
C44 C 0.00497(18) 0.3326(2) 0.80628(16) 0.0231(5) Uani 1 1 d . . .
C45 C 0.00392(18) 0.3237(2) 0.71819(15) 0.0217(5) Uani 1 1 d . . .
C46 C 0.03655(19) 0.4110(2) 0.65536(16) 0.0231(5) Uani 1 1 d . . .
C47 C 0.09377(19) 0.36327(19) 0.58400(15) 0.0219(5) Uani 1 1 d . . .
C48 C 0.1831(2) 0.4076(2) 0.54364(15) 0.0236(5) Uani 1 1 d . . .
C49 C 0.2187(2) 0.5025(2) 0.57312(15) 0.0233(5) Uani 1 1 d . . .
C50 C 0.3386(2) 0.4920(2) 0.56632(15) 0.0236(5) Uani 1 1 d . . .
C51 C 0.3964(2) 0.53007(19) 0.62897(16) 0.0229(5) Uani 1 1 d . . .
C52 C 0.3362(2) 0.57939(19) 0.69957(16) 0.0239(5) Uani 1 1 d . . .
C53 C 0.39810(19) 0.54354(19) 0.77655(16) 0.0223(5) Uani 1 1 d . . .
C54 C 0.34233(19) 0.51942(19) 0.85592(16) 0.0220(5) Uani 1 1 d . . .
C55 C 0.2212(2) 0.53210(19) 0.86193(16) 0.0235(5) Uani 1 1 d . . .
C56 C 0.1626(2) 0.56755(19) 0.78718(17) 0.0254(5) Uani 1 1 d . . .
C57 C 0.0677(2) 0.5150(2) 0.77371(17) 0.0254(5) Uani 1 1 d . . .
C58 C 0.0669(2) 0.5054(2) 0.68236(17) 0.0259(5) Uani 1 1 d . . .
C59 C 0.1610(2) 0.55198(19) 0.64007(17) 0.0256(5) Uani 1 1 d . . .
C60 C 0.2205(2) 0.59114(19) 0.70488(16) 0.0252(5) Uani 1 1 d . . .
C61 C 0.3912(2) -0.14435(19) 0.81950(15) 0.0222(5) Uani 1 1 d . . .
F611 F 0.43749(13) -0.19167(11) 0.75242(9) 0.0329(4) Uani 1 1 d . . .
F612 F 0.46066(13) -0.17075(12) 0.88401(9) 0.0325(4) Uani 1 1 d . . .
F613 F 0.30029(13) -0.19118(12) 0.84516(10) 0.0325(4) Uani 1 1 d . . .
C62 C 0.62679(19) -0.0271(2) 0.71223(16) 0.0237(5) Uani 1 1 d . . .
F621 F 0.63457(13) -0.10018(12) 0.78322(10) 0.0356(4) Uani 1 1 d . . .
F622 F 0.61204(13) -0.08271(13) 0.64789(10) 0.0355(4) Uani 1 1 d . . .
F623 F 0.72412(12) 0.01070(14) 0.69766(12) 0.0443(4) Uani 1 1 d . . .
C63 C 0.2189(2) 0.0030(2) 1.01913(15) 0.0239(5) Uani 1 1 d . . .
F631 F 0.25486(14) 0.02683(14) 1.09203(9) 0.0387(4) Uani 1 1 d . . .
F632 F 0.11353(13) -0.01290(14) 1.03255(10) 0.0385(4) Uani 1 1 d . . .
F633 F 0.27672(14) -0.09303(12) 1.00290(10) 0.0368(4) Uani 1 1 d . . .
C64 C 0.1240(2) -0.0683(2) 0.70608(15) 0.0234(5) Uani 1 1 d . . .
F641 F 0.20897(14) -0.14208(12) 0.68331(10) 0.0368(4) Uani 1 1 d . . .
F642 F 0.07529(14) -0.11429(13) 0.77748(10) 0.0377(4) Uani 1 1 d . . .
F643 F 0.05164(14) -0.05240(13) 0.64461(10) 0.0400(4) Uani 1 1 d . . .
C65 C 0.5821(2) 0.1652(2) 0.50195(15) 0.0255(5) Uani 1 1 d . . .
F651 F 0.60259(15) 0.05562(14) 0.50838(11) 0.0434(4) Uani 1 1 d . . .
F652 F 0.54686(14) 0.20089(16) 0.42372(9) 0.0428(4) Uani 1 1 d . . .
F653 F 0.67801(12) 0.20283(15) 0.50788(10) 0.0430(4) Uani 1 1 d . . .
C66 C 0.72296(19) 0.2700(2) 0.79118(15) 0.0224(5) Uani 1 1 d . . .
F661 F 0.77995(12) 0.17686(13) 0.77005(11) 0.0360(4) Uani 1 1 d . . .
F662 F 0.76012(12) 0.35377(14) 0.74012(11) 0.0420(4) Uani 1 1 d . . .
F663 F 0.74679(12) 0.27835(12) 0.87166(9) 0.0309(3) Uani 1 1 d . . .
C67 C -0.0018(2) 0.2686(2) 1.02138(16) 0.0274(6) Uani 1 1 d . . .
F671 F 0.02889(13) 0.30903(16) 1.08882(10) 0.0431(4) Uani 1 1 d . . .
F672 F -0.09922(13) 0.32705(16) 0.99793(11) 0.0446(4) Uani 1 1 d . . .
F673 F -0.02051(15) 0.16568(15) 1.04683(11) 0.0482(5) Uani 1 1 d . . .
C68 C -0.0061(2) 0.2178(2) 0.53142(16) 0.0281(5) Uani 1 1 d . . .
F681 F -0.02492(17) 0.11442(15) 0.54117(13) 0.0570(6) Uani 1 1 d . . .
F682 F -0.10382(13) 0.27885(16) 0.54600(11) 0.0493(5) Uani 1 1 d . . .
F683 F 0.02238(15) 0.24588(17) 0.44962(10) 0.0494(5) Uani 1 1 d . . .
C69 C 0.2780(2) 0.3579(2) 0.40196(16) 0.0286(6) Uani 1 1 d . . .
F691 F 0.37430(14) 0.32548(14) 0.36300(9) 0.0394(4) Uani 1 1 d . . .
F692 F 0.20304(16) 0.30273(17) 0.37575(10) 0.0525(5) Uani 1 1 d . . .
F693 F 0.25046(16) 0.46453(14) 0.37361(10) 0.0466(4) Uani 1 1 d . . .
C70 C 0.2964(2) 0.4156(2) 1.06545(16) 0.0273(5) Uani 1 1 d . . .
F701 F 0.39080(14) 0.36622(14) 1.09976(10) 0.0415(4) Uani 1 1 d . . .
F702 F 0.29683(15) 0.52367(13) 1.06360(11) 0.0418(4) Uani 1 1 d . . .
F703 F 0.21308(15) 0.38722(17) 1.11764(10) 0.0509(5) 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 C9 1.522(3) . ?
C1 C5 1.537(3) . ?
C1 C2 1.547(3) . ?
C1 C61 1.565(3) . ?
C2 C12 1.344(3) . ?
C2 C3 1.546(3) . ?
C3 C15 1.524(3) . ?
C3 C4 1.537(3) . ?
C3 C62 1.552(3) . ?
C4 C18 1.383(3) . ?
C4 C5 1.418(3) . ?
C5 C6 1.377(3) . ?
C6 C20 1.403(3) . ?
C6 C7 1.521(3) . ?
C7 C8 1.504(3) . ?
C7 C63 1.536(3) . ?
C7 C22 1.553(3) . ?
C8 C9 1.339(3) . ?
C8 C25 1.466(3) . ?
C9 C10 1.537(3) . ?
C10 C11 1.499(3) . ?
C10 C64 1.534(3) . ?
C10 C26 1.538(3) . ?
C11 C29 1.365(3) . ?
C11 C12 1.465(3) . ?
C12 C13 1.473(3) . ?
C13 C30 1.360(3) . ?
C13 C14 1.502(3) . ?
C14 C33 1.531(3) . ?
C14 C15 1.541(3) . ?
C14 C65 1.542(3) . ?
C15 C16 1.343(3) . ?
C16 C34 1.467(3) . ?
C16 C17 1.514(3) . ?
C17 C18 1.526(3) . ?
C17 C66 1.533(3) . ?
C17 C37 1.537(3) . ?
C18 C19 1.414(3) . ?
C19 C20 1.379(3) . ?
C19 C38 1.464(3) . ?
C20 C21 1.474(3) . ?
C21 C22 1.341(3) . ?
C21 C40 1.523(3) . ?
C22 C23 1.517(3) . ?
C23 C42 1.537(3) . ?
C23 C67 1.539(3) . ?
C23 C24 1.540(3) . ?
C24 C25 1.368(3) . ?
C24 C44 1.419(3) . ?
C25 C26 1.432(3) . ?
C26 C27 1.368(3) . ?
C27 C45 1.425(3) . ?
C27 C28 1.538(3) . ?
C28 C29 1.519(3) . ?
C28 C68 1.528(3) . ?
C28 C47 1.546(3) . ?
C29 C30 1.476(3) . ?
C30 C31 1.511(3) . ?
C31 C69 1.541(3) . ?
C31 C48 1.544(3) . ?
C31 C32 1.544(3) . ?
C32 C33 1.369(3) . ?
C32 C50 1.426(3) . ?
C33 C34 1.421(3) . ?
C34 C35 1.376(3) . ?
C35 C51 1.429(3) . ?
C35 C36 1.470(3) . ?
C36 C37 1.374(3) . ?
C36 C53 1.437(3) . ?
C37 C38 1.422(3) . ?
C38 C39 1.385(3) . ?
C39 C54 1.420(3) . ?
C39 C40 1.535(3) . ?
C40 C70 1.535(3) . ?
C40 C41 1.540(3) . ?
C41 C42 1.365(3) . ?
C41 C55 1.433(4) . ?
C42 C43 1.438(3) . ?
C43 C57 1.384(4) . ?
C43 C44 1.453(3) . ?
C44 C45 1.400(3) . ?
C45 C46 1.438(3) . ?
C46 C58 1.392(3) . ?
C46 C47 1.431(3) . ?
C47 C48 1.366(3) . ?
C48 C49 1.441(3) . ?
C49 C59 1.389(4) . ?
C49 C50 1.442(3) . ?
C50 C51 1.405(3) . ?
C51 C52 1.446(4) . ?
C52 C60 1.391(3) . ?
C52 C53 1.444(3) . ?
C53 C54 1.397(4) . ?
C54 C55 1.456(3) . ?
C55 C56 1.394(3) . ?
C56 C57 1.437(3) . ?
C56 C60 1.445(4) . ?
C57 C58 1.453(4) . ?
C58 C59 1.437(4) . ?
C59 C60 1.449(3) . ?
C61 F611 1.328(3) . ?
C61 F612 1.332(3) . ?
C61 F613 1.333(3) . ?
C62 F622 1.326(3) . ?
C62 F623 1.326(3) . ?
C62 F621 1.332(3) . ?
C63 F632 1.321(3) . ?
C63 F631 1.329(3) . ?
C63 F633 1.336(3) . ?
C64 F643 1.318(3) . ?
C64 F642 1.329(3) . ?
C64 F641 1.342(3) . ?
C65 F652 1.320(3) . ?
C65 F653 1.325(3) . ?
C65 F651 1.328(3) . ?
C66 F661 1.325(3) . ?
C66 F663 1.331(3) . ?
C66 F662 1.332(3) . ?
C67 F671 1.321(3) . ?
C67 F673 1.323(3) . ?
C67 F672 1.340(3) . ?
C68 F681 1.312(3) . ?
C68 F683 1.320(3) . ?
C68 F682 1.338(3) . ?
C69 F691 1.323(3) . ?
C69 F692 1.323(3) . ?
C69 F693 1.331(3) . ?
C70 F703 1.318(3) . ?
C70 F701 1.328(3) . ?
C70 F702 1.329(3) . ?
