#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:35:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180111 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100906.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_7100906
loop_
_publ_author_name
'Sergey Troyanov'
'Stanislav M. Avdoshenko'
'Anton Dimitrov'
'Alexey A. Goryunkov'
'Daria V. Ignateva'
'Iiya N. Ioffe'
'Erhard Kemnitz'
'L. N. Sidorov'
'Nadezhda B. Tamm'
_publ_section_title
;
Preparation, crystallographic characterization and
theoretical study of two isomers of C70(CF3)12
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b518422c
_journal_year                    2006
_chemical_formula_moiety         C70(CF3)12
_chemical_formula_sum            'C82 F36'
_chemical_formula_weight         1668.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.644(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6925(7)
_cell_length_b                   18.5411(5)
_cell_length_c                   35.6260(10)
_cell_measurement_temperature    100(2)
_cell_volume                     10870.3(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.039
_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      'C 2/c'
_cod_database_code               7100906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
F71A F 0.23500(10) 0.49748(9) 0.19045(4) 0.0260(3) Uani 1 1 d . . .
F71B F 0.35073(9) 0.44247(10) 0.20018(4) 0.0251(3) Uani 1 1 d . . .
F71C F 0.23929(10) 0.38144(9) 0.18926(4) 0.0257(3) Uani 1 1 d . . .
F72A F 0.09065(10) 0.25177(10) 0.24012(6) 0.0410(5) Uani 1 1 d . . .
F72B F 0.18326(10) 0.17480(8) 0.25995(5) 0.0248(3) Uani 1 1 d . . .
F72C F 0.20041(13) 0.24926(10) 0.21629(5) 0.0396(5) Uani 1 1 d . . .
F73A F 0.46363(9) 0.17898(8) 0.29696(5) 0.0238(3) Uani 1 1 d . . .
F73B F 0.41078(11) 0.23390(10) 0.24599(5) 0.0332(4) Uani 1 1 d . . .
F73C F 0.34005(10) 0.15882(9) 0.27281(6) 0.0356(4) Uani 1 1 d . . .
F74A F 0.59185(9) 0.23578(9) 0.34102(5) 0.0246(3) Uani 1 1 d . . .
F74B F 0.53341(10) 0.15789(8) 0.37222(5) 0.0261(4) Uani 1 1 d . . .
F74C F 0.61962(10) 0.23238(10) 0.40165(5) 0.0349(4) Uani 1 1 d . . .
F75A F 0.67112(9) 0.46044(9) 0.43881(4) 0.0216(3) Uani 1 1 d . . .
F75B F 0.66548(10) 0.48213(11) 0.37928(5) 0.0343(4) Uani 1 1 d . . .
F75C F 0.67312(9) 0.37321(10) 0.39904(6) 0.0359(4) Uani 1 1 d . . .
F76A F 0.5856(5) 0.5752(3) 0.3145(3) 0.0267(16) Uani 0.65(3) 1 d P . .
F76B F 0.5158(4) 0.6652(4) 0.3254(4) 0.0279(16) Uani 0.65(3) 1 d P . .
F76C F 0.5956(5) 0.6167(6) 0.37113(16) 0.0322(19) Uani 0.65(3) 1 d P . .
F76D F 0.5234(9) 0.6670(7) 0.3402(6) 0.029(2) Uani 0.35(3) 1 d P . .
F76E F 0.6142(6) 0.5891(10) 0.3624(5) 0.030(3) Uani 0.35(3) 1 d P . .
F76F F 0.5622(12) 0.5881(9) 0.3026(4) 0.031(3) Uani 0.35(3) 1 d P . .
F77A F 0.28233(9) 0.75079(8) 0.36358(5) 0.0267(4) Uani 1 1 d . . .
F77B F 0.37843(13) 0.73409(9) 0.41052(5) 0.0404(5) Uani 1 1 d . . .
F77C F 0.40411(11) 0.73413(9) 0.35425(6) 0.0354(4) Uani 1 1 d . . .
F78A F 0.27254(12) 0.70865(8) 0.45105(5) 0.0316(4) Uani 1 1 d . . .
F78B F 0.32952(10) 0.65008(8) 0.50056(4) 0.0247(3) Uani 1 1 d . . .
F78C F 0.20098(11) 0.64127(10) 0.48091(6) 0.0365(4) Uani 1 1 d . . .
F79A F 0.02507(11) 0.55588(10) 0.43795(6) 0.0386(5) Uani 1 1 d . . .
F79B F 0.02326(11) 0.45343(9) 0.46486(6) 0.0331(4) Uani 1 1 d . . .
F79C F 0.10074(11) 0.53613(12) 0.49128(6) 0.0456(5) Uani 1 1 d . . .
F80A F -0.05510(9) 0.50688(9) 0.33226(5) 0.0317(4) Uani 1 1 d . . .
F80B F -0.06222(9) 0.39161(9) 0.33673(6) 0.0329(4) Uani 1 1 d . . .
F80C F -0.05046(10) 0.45700(10) 0.38686(5) 0.0326(4) Uani 1 1 d . . .
F81A F 0.31420(10) 0.09164(8) 0.39277(5) 0.0260(3) Uani 1 1 d . . .
F81B F 0.22680(9) 0.10970(8) 0.43016(4) 0.0218(3) Uani 1 1 d . . .
F81C F 0.35458(9) 0.10733(8) 0.45283(5) 0.0241(3) Uani 1 1 d . . .
F82A F 0.46080(10) 0.27608(9) 0.54026(4) 0.0244(3) Uani 1 1 d . . .
F82B F 0.55246(9) 0.25402(9) 0.50569(5) 0.0279(4) Uani 1 1 d . . .
F82C F 0.45184(10) 0.18116(8) 0.50482(5) 0.0251(3) Uani 1 1 d . . .
C1 C 0.36798(13) 0.27169(12) 0.30324(7) 0.0131(4) Uani 1 1 d . . .
C2 C 0.34631(13) 0.24291(12) 0.34009(7) 0.0126(4) Uani 1 1 d . . .
C3 C 0.40518(13) 0.24252(11) 0.37145(7) 0.0124(4) Uani 1 1 d . . .
C4 C 0.48900(13) 0.27994(12) 0.37497(7) 0.0125(4) Uani 1 1 d . . .
C5 C 0.48440(13) 0.34157(12) 0.34646(6) 0.0113(4) Uani 1 1 d . . .
C6 C 0.43297(13) 0.33165(12) 0.31202(7) 0.0124(4) Uani 1 1 d . . .
C7 C 0.40837(13) 0.39009(12) 0.28805(6) 0.0119(4) Uani 1 1 d . . .
C8 C 0.32557(13) 0.37696(12) 0.26811(6) 0.0124(4) Uani 1 1 d . . .
C9 C 0.29830(13) 0.31335(12) 0.27891(6) 0.0130(4) Uani 1 1 d . . .
C10 C 0.20961(13) 0.29752(12) 0.27851(7) 0.0135(4) Uani 1 1 d . . .
C11 C 0.19850(13) 0.27345(12) 0.31835(7) 0.0124(4) Uani 1 1 d . . .
C12 C 0.25988(13) 0.23955(12) 0.34503(7) 0.0136(4) Uani 1 1 d . . .
C13 C 0.24182(13) 0.23149(11) 0.38163(7) 0.0132(4) Uani 1 1 d . . .
C14 C 0.30450(14) 0.20999(12) 0.41619(7) 0.0136(4) Uani 1 1 d . . .
C15 C 0.38676(13) 0.23383(12) 0.40945(7) 0.0125(4) Uani 1 1 d . . .
C16 C 0.44036(13) 0.27080(12) 0.43524(7) 0.0129(4) Uani 1 1 d . . .
C17 C 0.49729(13) 0.30830(12) 0.41528(6) 0.0124(4) Uani 1 1 d . . .
C18 C 0.52461(13) 0.37449(12) 0.42615(6) 0.0114(4) Uani 1 1 d . . .
C19 C 0.54755(13) 0.43111(12) 0.39868(6) 0.0113(4) Uani 1 1 d . . .
C20 C 0.51106(12) 0.41254(12) 0.35747(6) 0.0109(4) Uani 1 1 d . . .
C21 C 0.48645(12) 0.47053(12) 0.33348(6) 0.0105(4) Uani 1 1 d . . .
C22 C 0.43551(13) 0.45869(12) 0.29818(6) 0.0114(4) Uani 1 1 d . . .
C23 C 0.38056(13) 0.51995(12) 0.28864(6) 0.0119(4) Uani 1 1 d . . .
C24 C 0.30333(13) 0.51013(12) 0.26860(6) 0.0123(4) Uani 1 1 d . . .
C25 C 0.27340(13) 0.43793(12) 0.24962(6) 0.0129(4) Uani 1 1 d . . .
C26 C 0.18912(13) 0.43189(12) 0.26106(6) 0.0133(4) Uani 1 1 d . . .
C27 C 0.16208(13) 0.36891(12) 0.27481(7) 0.0141(4) Uani 1 1 d . . .
C28 C 0.11169(13) 0.37088(12) 0.30353(7) 0.0136(4) Uani 1 1 d . . .
C29 C 0.13454(13) 0.31171(12) 0.33013(7) 0.0127(4) Uani 1 1 d . . .
C30 C 0.12746(13) 0.31755(12) 0.36886(7) 0.0132(4) Uani 1 1 d . . .
C31 C 0.17849(13) 0.27087(12) 0.39372(7) 0.0138(4) Uani 1 1 d . . .
C32 C 0.20052(13) 0.28706(12) 0.43328(7) 0.0138(4) Uani 1 1 d . . .
C33 C 0.27908(14) 0.25690(12) 0.44771(7) 0.0125(4) Uani 1 1 d . . .
C34 C 0.33273(13) 0.29465(12) 0.47347(6) 0.0126(4) Uani 1 1 d . . .
C35 C 0.42495(14) 0.29422(12) 0.47398(7) 0.0136(4) Uani 1 1 d . . .
C36 C 0.44492(14) 0.37489(12) 0.47877(6) 0.0134(4) Uani 1 1 d . . .
C37 C 0.49384(13) 0.40902(12) 0.45745(6) 0.0125(4) Uani 1 1 d . . .
C38 C 0.48039(13) 0.48344(12) 0.44709(6) 0.0129(4) Uani 1 1 d . . .
C39 C 0.50348(13) 0.49816(12) 0.41153(6) 0.0121(4) Uani 1 1 d . . .
C40 C 0.46199(13) 0.54986(12) 0.38767(6) 0.0118(4) Uani 1 1 d . . .
C41 C 0.47502(13) 0.54977(12) 0.34615(6) 0.0115(4) Uani 1 1 d . . .
C42 C 0.39695(13) 0.56977(12) 0.31938(6) 0.0121(4) Uani 1 1 d . . .
C43 C 0.33422(13) 0.60652(11) 0.33072(7) 0.0127(4) Uani 1 1 d . . .
C44 C 0.25344(13) 0.59304(12) 0.31199(6) 0.0123(4) Uani 1 1 d . . .
C45 C 0.23832(13) 0.54589(12) 0.28118(6) 0.0126(4) Uani 1 1 d . . .
C46 C 0.16820(13) 0.49862(12) 0.27672(7) 0.0128(4) Uani 1 1 d . . .
C47 C 0.11771(13) 0.49962(12) 0.30396(7) 0.0142(4) Uani 1 1 d . . .
C48 C 0.08615(13) 0.43501(12) 0.31655(7) 0.0142(4) Uani 1 1 d . . .
C49 C 0.06616(13) 0.44451(12) 0.35661(7) 0.0136(4) Uani 1 1 d . . .
C50 C 0.10023(13) 0.38437(12) 0.38391(7) 0.0138(4) Uani 1 1 d . . .
C51 C 0.12652(13) 0.40151(12) 0.42130(7) 0.0139(4) Uani 1 1 d . . .
C52 C 0.17676(14) 0.35296(12) 0.44625(7) 0.0134(4) Uani 1 1 d . . .
C53 C 0.23170(14) 0.39225(12) 0.47335(7) 0.0141(4) Uani 1 1 d . . .
C54 C 0.30913(14) 0.36450(12) 0.48605(7) 0.0135(4) Uani 1 1 d . . .
C55 C 0.37702(14) 0.41219(13) 0.48938(6) 0.0145(4) Uani 1 1 d . . .
C56 C 0.36402(14) 0.48485(12) 0.48029(7) 0.0139(4) Uani 1 1 d . . .
C57 C 0.41660(14) 0.52106(12) 0.45863(7) 0.0137(4) Uani 1 1 d . . .
C58 C 0.37349(14) 0.57387(12) 0.43470(7) 0.0136(4) Uani 1 1 d . . .
C59 C 0.39525(13) 0.58838(12) 0.39966(7) 0.0127(4) Uani 1 1 d . . .
C60 C 0.33381(13) 0.63129(11) 0.37188(7) 0.0125(4) Uani 1 1 d . . .
C61 C 0.24639(13) 0.60856(11) 0.37646(7) 0.0123(4) Uani 1 1 d . . .
C62 C 0.20118(13) 0.59364(11) 0.34019(7) 0.0132(4) Uani 1 1 d . . .
C63 C 0.13489(13) 0.54764(12) 0.33648(7) 0.0133(4) Uani 1 1 d . . .
C64 C 0.11211(13) 0.51531(12) 0.36906(7) 0.0134(4) Uani 1 1 d . . .
C65 C 0.15576(13) 0.52949(12) 0.40490(7) 0.0129(4) Uani 1 1 d . . .
C66 C 0.14067(13) 0.47939(12) 0.43721(7) 0.0131(4) Uani 1 1 d . . .
C67 C 0.21904(14) 0.46766(13) 0.46575(7) 0.0145(4) Uani 1 1 d . . .
C68 C 0.28356(14) 0.51284(12) 0.46893(6) 0.0134(4) Uani 1 1 d . . .
C69 C 0.28679(13) 0.58093(12) 0.44505(6) 0.0124(4) Uani 1 1 d . . .
C70 C 0.22412(13) 0.57743(12) 0.40854(7) 0.0126(4) Uani 1 1 d . . .
C71 C 0.27382(15) 0.43995(14) 0.20672(7) 0.0177(5) Uani 1 1 d . . .
C72 C 0.17059(15) 0.24252(13) 0.24830(8) 0.0189(5) Uani 1 1 d . . .
C73 C 0.39603(14) 0.21012(14) 0.27952(7) 0.0175(5) Uani 1 1 d . . .
C74 C 0.55926(14) 0.22603(13) 0.37211(7) 0.0164(4) Uani 1 1 d . . .
C75 C 0.64070(14) 0.43737(14) 0.40378(7) 0.0173(5) Uani 1 1 d . . .
C76 C 0.54439(14) 0.60082(13) 0.33888(7) 0.0156(4) Uani 1 1 d . . .
C77 C 0.34981(14) 0.71375(12) 0.37530(7) 0.0155(4) Uani 1 1 d . . .
C78 C 0.27265(15) 0.64675(13) 0.46935(7) 0.0190(5) Uani 1 1 d . . .
C79 C 0.07127(15) 0.50694(14) 0.45791(8) 0.0200(5) Uani 1 1 d . . .
C80 C -0.02683(14) 0.45034(13) 0.35350(8) 0.0185(5) Uani 1 1 d . . .
C81 C 0.30006(15) 0.12838(13) 0.42319(7) 0.0176(5) Uani 1 1 d . . .
C82 C 0.47357(15) 0.25030(13) 0.50671(8) 0.0187(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
F71A C71 1.330(3) . ?
F71B C71 1.343(3) . ?
F71C C71 1.333(3) . ?
F72A C72 1.328(3) . ?
F72B C72 1.328(3) . ?
F72C C72 1.325(3) . ?
F73A C73 1.326(3) . ?
F73B C73 1.334(3) . ?
F73C C73 1.327(3) . ?
F74A C74 1.326(3) . ?
F74B C74 1.335(3) . ?
F74C C74 1.334(3) . ?
F75A C75 1.336(3) . ?
F75B C75 1.320(3) . ?
F75C C75 1.329(3) . ?
F76A F76F 0.579(12) . ?
F76A C76 1.286(6) . ?
F76A F76E 1.712(10) . ?
F76B F76D 0.520(12) . ?
F76B C76 1.344(7) . ?
F76C F76E 0.699(12) . ?
F76C C76 1.345(5) . ?
F76C F76D 1.758(15) . ?
F76D C76 1.278(14) . ?
F76E C76 1.333(7) . ?
F76F C76 1.395(10) . ?
F77A C77 1.326(3) . ?
F77B C77 1.320(3) . ?
F77C C77 1.325(3) . ?
F78A C78 1.320(3) . ?
F78B C78 1.337(3) . ?
F78C C78 1.333(3) . ?
F79A C79 1.319(3) . ?
F79B C79 1.325(3) . ?
F79C C79 1.324(3) . ?
F80A C80 1.332(3) . ?
F80B C80 1.332(3) . ?
F80C C80 1.319(3) . ?
F81A C81 1.334(3) . ?
F81B C81 1.334(3) . ?
F81C C81 1.332(3) . ?
F82A C82 1.337(3) . ?
F82B C82 1.325(3) . ?
F82C C82 1.331(3) . ?
C1 C2 1.516(3) . ?
C1 C9 1.537(3) . ?
C1 C73 1.539(3) . ?
C1 C6 1.548(3) . ?
C2 C3 1.359(3) . ?
C2 C12 1.484(3) . ?
C3 C15 1.447(3) . ?
C3 C4 1.548(3) . ?
C4 C17 1.514(3) . ?
C4 C5 1.522(3) . ?
C4 C74 1.557(3) . ?
C5 C6 1.387(3) . ?
C5 C20 1.423(3) . ?
C6 C7 1.398(3) . ?
C7 C22 1.378(3) . ?
C7 C8 1.465(3) . ?
C8 C9 1.344(3) . ?
C8 C25 1.509(3) . ?
C9 C10 1.507(3) . ?
C10 C11 1.528(3) . ?
C10 C27 1.538(3) . ?
C10 C72 1.545(3) . ?
C11 C29 1.403(3) . ?
C11 C12 1.422(3) . ?
C12 C13 1.395(3) . ?
C13 C31 1.410(3) . ?
C13 C14 1.529(3) . ?
C14 C15 1.500(3) . ?
C14 C33 1.535(3) . ?
C14 C81 1.537(3) . ?
C15 C16 1.356(3) . ?
C16 C17 1.456(3) . ?
C16 C35 1.510(3) . ?
C17 C18 1.344(3) . ?
C18 C37 1.452(3) . ?
C18 C19 1.527(3) . ?
C19 C20 1.531(3) . ?
C19 C75 1.539(3) . ?
C19 C39 1.552(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.412(3) . ?
C21 C41 1.558(3) . ?
C22 C23 1.464(3) . ?
C23 C24 1.377(3) . ?
C23 C42 1.424(3) . ?
C24 C45 1.408(3) . ?
C24 C25 1.545(3) . ?
C25 C71 1.530(3) . ?
C25 C26 1.533(3) . ?
C26 C27 1.372(3) . ?
C26 C46 1.425(3) . ?
C27 C28 1.430(3) . ?
C28 C48 1.370(3) . ?
C28 C29 1.458(3) . ?
C29 C30 1.408(3) . ?
C30 C31 1.416(3) . ?
C30 C50 1.453(3) . ?
C31 C32 1.428(3) . ?
C32 C52 1.387(3) . ?
C32 C33 1.439(3) . ?
C33 C34 1.363(3) . ?
C34 C54 1.446(3) . ?
C34 C35 1.536(3) . ?
C35 C36 1.536(3) . ?
C35 C82 1.538(3) . ?
C36 C37 1.361(3) . ?
C36 C55 1.432(3) . ?
C37 C38 1.436(3) . ?
C38 C57 1.392(3) . ?
C38 C39 1.411(3) . ?
C39 C40 1.387(3) . ?
C40 C59 1.447(3) . ?
C40 C41 1.531(3) . ?
C41 C42 1.526(3) . ?
C41 C76 1.551(3) . ?
C42 C43 1.366(3) . ?
C43 C44 1.423(3) . ?
C43 C60 1.537(3) . ?
C44 C45 1.393(3) . ?
C44 C62 1.437(3) . ?
C45 C46 1.450(3) . ?
C46 C47 1.388(3) . ?
C47 C48 1.412(3) . ?
C47 C63 1.451(3) . ?
C48 C49 1.529(3) . ?
C49 C50 1.526(3) . ?
C49 C80 1.541(3) . ?
C49 C64 1.547(3) . ?
C50 C51 1.368(3) . ?
C51 C52 1.433(3) . ?
C51 C66 1.555(3) . ?
C52 C53 1.417(3) . ?
C53 C54 1.394(3) . ?
C53 C67 1.433(3) . ?
C54 C55 1.427(3) . ?
C55 C56 1.394(3) . ?
C56 C57 1.429(3) . ?
C56 C68 1.434(3) . ?
C57 C58 1.413(3) . ?
C58 C59 1.384(3) . ?
C58 C69 1.558(3) . ?
C59 C60 1.525(3) . ?
C60 C77 1.553(3) . ?
C60 C61 1.554(3) . ?
C61 C70 1.385(3) . ?
C61 C62 1.410(3) . ?
C62 C63 1.386(3) . ?
C63 C64 1.414(3) . ?
C64 C65 1.385(3) . ?
C65 C70 1.435(3) . ?
C65 C66 1.532(3) . ?
C66 C67 1.532(3) . ?
C66 C79 1.560(3) . ?
C67 C68 1.354(3) . ?
C68 C69 1.528(3) . ?
C69 C70 1.528(3) . ?
C69 C78 1.537(3) . ?
