#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:19:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178845 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/99/4109928.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_4109928
loop_
_publ_author_name
'Alexey A. Popov'
'Ivan E. Kareev'
'Natalia B. Shustova'
'Evgeny B. Stukalin'
'Sergey F. Lebedkin'
'Konrad Seppelt'
'Steven H. Strauss'
'Olga V. Boltalina'
'Lothar Dunsch'
_publ_section_title
;
 Electrochemical, Spectroscopic, and DFT Study of C60(CF3)n Frontier
 Orbitals (n= 2-18): The Link between Double Bonds in Pentagons and
 Reduction Potentials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11551
_journal_page_last               11568
_journal_paper_doi               10.1021/ja073181e
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C60(CF3)10 * p-xylene'
_chemical_formula_sum            'C78 H10 F30'
_chemical_formula_weight         1516.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.100(5)
_cell_angle_beta                 107.630(5)
_cell_angle_gamma                98.136(5)
_cell_formula_units_Z            2
_cell_length_a                   12.310(3)
_cell_length_b                   14.197(3)
_cell_length_c                   16.002(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2632.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38237
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_process_details
;
SADABS = equlibration of symmetry related and multiple
                                  measured reflections
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       coffin
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          '0.2 mm'
_exptl_crystal_size_mid          '0.2 mm'
_exptl_crystal_size_min          '0.15 mm'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         13759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+2.0140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                9127
_reflns_number_total             13759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073181esi20070518_103207.cif
_cod_data_source_block           c60cf10c
_cod_original_cell_volume        2632.6(10)
_cod_database_code               4109928
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
C61 C 0.7858(2) 0.14293(16) 0.20077(15) 0.0252(5) Uani 1 1 d .
F611 F 0.71592(14) 0.19507(10) 0.22192(11) 0.0405(4) Uani 1 1 d .
F612 F 0.89148(13) 0.17022(10) 0.25621(10) 0.0386(4) Uani 1 1 d .
F613 F 0.78892(14) 0.16490(10) 0.12070(9) 0.0363(3) Uani 1 1 d .
C62 C 0.4772(2) 0.08193(17) 0.28115(17) 0.0291(5) Uani 1 1 d .
F621 F 0.54758(17) 0.16165(11) 0.29416(17) 0.0697(7) Uani 1 1 d .
F622 F 0.3876(2) 0.08994(17) 0.21233(14) 0.0847(8) Uani 1 1 d .
F623 F 0.43759(19) 0.07356(12) 0.34804(13) 0.0609(6) Uani 1 1 d .
C63 C 0.7023(2) 0.01568(17) 0.49152(16) 0.0292(5) Uani 1 1 d .
F631 F 0.60373(15) 0.04130(13) 0.49235(13) 0.0571(5) Uani 1 1 d .
F632 F 0.74516(17) -0.02417(11) 0.56641(9) 0.0483(4) Uani 1 1 d .
F633 F 0.77450(15) 0.09450(10) 0.49126(10) 0.0436(4) Uani 1 1 d .
C64 C 0.7998(2) -0.25634(17) 0.57200(14) 0.0298(5) Uani 1 1 d .
F641 F 0.75558(19) -0.20029(14) 0.61512(10) 0.0620(6) Uani 1 1 d .
F642 F 0.77400(16) -0.34444(12) 0.59318(10) 0.0465(4) Uani 1 1 d .
F643 F 0.91388(15) -0.23528(14) 0.60256(10) 0.0558(5) Uani 1 1 d .
C65 C 0.4775(2) -0.34084(17) 0.47269(16) 0.0284(5) Uani 1 1 d .
F651 F 0.54758(15) -0.38981(12) 0.52943(10) 0.0462(4) Uani 1 1 d .
F652 F 0.46063(16) -0.26759(11) 0.51715(11) 0.0462(4) Uani 1 1 d .
F653 F 0.37726(14) -0.39771(12) 0.44122(11) 0.0464(4) Uani 1 1 d .
C66 C 0.2705(2) -0.46643(17) 0.21272(17) 0.0289(5) Uani 1 1 d .
F661 F 0.25496(17) -0.47666(17) 0.28991(13) 0.0738(7) Uani 1 1 d .
F662 F 0.18135(13) -0.43043(11) 0.16231(13) 0.0499(4) Uani 1 1 d .
F663 F 0.26507(14) -0.55155(11) 0.17708(14) 0.0561(5) Uani 1 1 d .
C67 C 0.5306(2) -0.60283(15) 0.24364(15) 0.0241(5) Uani 1 1 d .
F671 F 0.43322(13) -0.63596(10) 0.18035(11) 0.0415(4) Uani 1 1 d .
F672 F 0.60918(13) -0.65160(10) 0.23158(11) 0.0395(4) Uani 1 1 d .
F673 F 0.51538(18) -0.62419(11) 0.31965(11) 0.0531(5) Uani 1 1 d .
C68 C 0.83130(19) -0.54067(15) 0.15924(15) 0.0238(4) Uani 1 1 d .
F681 F 0.80294(14) -0.61384(10) 0.20271(11) 0.0401(4) Uani 1 1 d .
F682 F 0.79209(14) -0.56958(10) 0.07417(9) 0.0387(4) Uani 1 1 d .
F683 F 0.94561(12) -0.52432(10) 0.18256(11) 0.0398(4) Uani 1 1 d .
C69 C 0.9122(2) -0.33516(17) 0.02696(15) 0.0276(5) Uani 1 1 d .
F691 F 0.89189(16) -0.42828(11) 0.00773(11) 0.0473(4) Uani 1 1 d .
F692 F 0.88315(13) -0.29308(10) -0.04898(9) 0.0343(3) Uani 1 1 d .
F693 F 1.02492(13) -0.30941(13) 0.06411(10) 0.0438(4) Uani 1 1 d .
C70 C 1.11034(19) -0.21293(17) 0.29055(16) 0.0265(5) Uani 1 1 d .
F701 F 1.13690(12) -0.25444(12) 0.22629(11) 0.0438(4) Uani 1 1 d .
F702 F 1.16703(12) -0.12410(10) 0.30439(11) 0.0384(4) Uani 1 1 d .
F703 F 1.15130(12) -0.25814(12) 0.36321(11) 0.0440(4) Uani 1 1 d .
C1 C 0.52823(19) -0.30768(15) 0.39987(14) 0.0216(4) Uani 1 1 d .
C2 C 0.44629(18) -0.25675(15) 0.33041(14) 0.0216(4) Uani 1 1 d .
C3 C 0.48936(18) -0.15666(15) 0.34162(14) 0.0209(4) Uani 1 1 d .
C4 C 0.60371(18) -0.14306(15) 0.40735(14) 0.0208(4) Uani 1 1 d .
C5 C 0.63302(19) -0.22778(15) 0.43575(13) 0.0214(4) Uani 1 1 d .
C6 C 0.75625(19) -0.24638(15) 0.47142(13) 0.0221(4) Uani 1 1 d .
C7 C 0.77083(19) -0.33432(15) 0.42064(13) 0.0205(4) Uani 1 1 d .
C8 C 0.68040(18) -0.40225(15) 0.37375(13) 0.0195(4) Uani 1 1 d .
C9 C 0.55940(18) -0.38930(14) 0.35428(13) 0.0196(4) Uani 1 1 d .
C10 C 0.49394(18) -0.43428(14) 0.27636(14) 0.0201(4) Uani 1 1 d .
C11 C 0.38452(18) -0.40153(15) 0.21891(14) 0.0207(4) Uani 1 1 d .
C12 C 0.38277(18) -0.29838(15) 0.25017(15) 0.0214(4) Uani 1 1 d .
C13 C 0.35832(17) -0.24077(15) 0.17626(15) 0.0223(4) Uani 1 1 d .
C14 C 0.39523(18) -0.14190(15) 0.18789(15) 0.0227(4) Uani 1 1 d .
C15 C 0.45916(18) -0.09865(15) 0.27315(15) 0.0221(4) Uani 1 1 d .
C16 C 0.53327(19) -0.00487(15) 0.26528(15) 0.0219(4) Uani 1 1 d .
C17 C 0.65624(18) -0.00416(15) 0.32443(14) 0.0205(4) Uani 1 1 d .
C18 C 0.68787(19) -0.05305(15) 0.41242(14) 0.0212(4) Uani 1 1 d .
C19 C 0.80375(18) -0.08165(15) 0.41570(13) 0.0201(4) Uani 1 1 d .
C20 C 0.83500(18) -0.16805(15) 0.44227(13) 0.0206(4) Uani 1 1 d .
C21 C 0.90734(17) -0.21009(15) 0.40275(13) 0.0198(4) Uani 1 1 d .
C22 C 0.86777(18) -0.31366(15) 0.39057(13) 0.0202(4) Uani 1 1 d .
C23 C 0.87256(18) -0.36377(15) 0.31737(14) 0.0202(4) Uani 1 1 d .
C24 C 0.78437(18) -0.43993(14) 0.27438(13) 0.0185(4) Uani 1 1 d .
C25 C 0.68908(18) -0.45911(14) 0.30237(13) 0.0186(4) Uani 1 1 d .
C26 C 0.56711(18) -0.49532(14) 0.24040(13) 0.0187(4) Uani 1 1 d .
C27 C 0.56458(18) -0.46924(14) 0.14918(13) 0.0186(4) Uani 1 1 d .
C28 C 0.47168(18) -0.42149(15) 0.09442(13) 0.0201(4) Uani 1 1 d .
C29 C 0.39459(18) -0.38457(15) 0.12680(14) 0.0206(4) Uani 1 1 d .
C30 C 0.36420(18) -0.29288(15) 0.10023(14) 0.0221(4) Uani 1 1 d .
C31 C 0.40465(18) -0.24547(16) 0.03761(14) 0.0225(4) Uani 1 1 d .
C32 C 0.44243(18) -0.14324(15) 0.04983(14) 0.0226(4) Uani 1 1 d .
C33 C 0.43819(18) -0.09245(15) 0.12338(14) 0.0224(4) Uani 1 1 d .
C34 C 0.53007(19) -0.01694(15) 0.16823(14) 0.0218(4) Uani 1 1 d .
C35 C 0.62426(19) 0.00261(14) 0.14063(14) 0.0214(4) Uani 1 1 d .
C36 C 0.74582(18) 0.03663(14) 0.20357(14) 0.0194(4) Uani 1 1 d .
C37 C 0.74842(18) 0.01012(14) 0.29517(14) 0.0199(4) Uani 1 1 d .
C38 C 0.84248(18) -0.03545(15) 0.35039(13) 0.0201(4) Uani 1 1 d .
C39 C 0.91687(17) -0.07443(15) 0.31471(13) 0.0195(4) Uani 1 1 d .
C40 C 0.95131(17) -0.16238(15) 0.34266(14) 0.0203(4) Uani 1 1 d .
C41 C 0.97994(17) -0.21437(15) 0.26866(14) 0.0198(4) Uani 1 1 d .
C42 C 0.91499(17) -0.31521(15) 0.25037(14) 0.0197(4) Uani 1 1 d .
C43 C 0.85897(18) -0.35797(15) 0.17009(13) 0.0195(4) Uani 1 1 d .
C44 C 0.78134(18) -0.45151(14) 0.17798(13) 0.0184(4) Uani 1 1 d .
C45 C 0.65883(18) -0.45025(14) 0.12175(13) 0.0181(4) Uani 1 1 d .
C46 C 0.63269(18) -0.38867(15) 0.04716(13) 0.0199(4) Uani 1 1 d .
C47 C 0.51509(18) -0.37343(15) 0.03014(13) 0.0203(4) Uani 1 1 d .
C48 C 0.48162(18) -0.28699(15) 0.00104(13) 0.0215(4) Uani 1 1 d .
C49 C 0.56675(19) -0.21166(15) -0.00997(13) 0.0218(4) Uani 1 1 d .
C50 C 0.54230(19) -0.12231(15) 0.02030(13) 0.0218(4) Uani 1 1 d .
C51 C 0.63223(19) -0.05241(15) 0.06640(13) 0.0209(4) Uani 1 1 d .
C52 C 0.75052(19) -0.06837(15) 0.08403(13) 0.0202(4) Uani 1 1 d .
C53 C 0.81754(18) -0.02477(14) 0.16770(14) 0.0196(4) Uani 1 1 d .
C54 C 0.90185(18) -0.06985(15) 0.22061(14) 0.0203(4) Uani 1 1 d .
C55 C 0.92923(18) -0.15655(15) 0.18997(14) 0.0200(4) Uani 1 1 d .
C56 C 0.86700(18) -0.19777(15) 0.10871(14) 0.0204(4) Uani 1 1 d .
C57 C 0.84240(18) -0.30602(15) 0.08571(13) 0.0202(4) Uani 1 1 d .
C58 C 0.71316(19) -0.31848(15) 0.03394(13) 0.0206(4) Uani 1 1 d .
C59 C 0.68058(19) -0.22726(15) 0.00818(13) 0.0206(4) Uani 1 1 d .
C60 C 0.77445(19) -0.15442(15) 0.05477(13) 0.0203(4) Uani 1 1 d .
C100 C 0.0903(3) -0.0301(3) 0.0624(2) 0.0537(8) Uani 1 1 d .
H100 H 0.1525 -0.0518 0.1048 0.088(4) Uiso 1 1 calc R
C102 C -0.0400(3) 0.0812(2) 0.0179(2) 0.0534(8) Uani 1 1 d .
H102 H -0.0684 0.1372 0.0295 0.088(4) Uiso 1 1 calc R
C103 C 0.1074(3) 0.1081(3) 0.1689(3) 0.0683(10) Uani 1 1 d .
H10A H 0.1243 0.0641 0.2160 0.088(4) Uiso 1 1 calc R
H10B H 0.0548 0.1495 0.1793 0.088(4) Uiso 1 1 calc R
H10C H 0.1793 0.1472 0.1681 0.088(4) Uiso 1 1 calc R
C101 C 0.0517(3) 0.0520(3) 0.0821(2) 0.0525(8) Uani 1 1 d .
C112 C 0.0846(2) 0.5258(2) 0.46146(18) 0.0418(7) Uani 1 1 d .
H112 H 0.1427 0.5426 0.4342 0.088(4) Uiso 1 1 calc R
C113 C 0.0854(2) 0.5802(2) 0.53445(18) 0.0408(6) Uani 1 1 d .
C111 C 0.0004(3) 0.4471(2) 0.42746(18) 0.0426(7) Uani 1 1 d .
H111 H 0.0015 0.4113 0.3771 0.088(4) Uiso 1 1 calc R
C114 C 0.1746(3) 0.6674(3) 0.5703(2) 0.0593(9) Uani 1 1 d .
H11A H 0.2436 0.6619 0.5532 0.088(4) Uiso 1 1 calc R
H11B H 0.1951 0.6727 0.6345 0.088(4) Uiso 1 1 calc R
H11C H 0.1431 0.7243 0.5464 0.088(4) Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F611 C61 F612 107.80(19) . .
F611 C61 F613 107.23(18) . .
F612 C61 F613 107.24(19) . .
F611 C61 C36 111.48(18) . .
F612 C61 C36 111.38(18) . .
F613 C61 C36 111.49(18) . .
F621 C62 F623 107.7(2) . .
F621 C62 F622 107.4(2) . .
F623 C62 F622 106.0(2) . .
F621 C62 C16 112.77(19) . .
F623 C62 C16 112.48(19) . .
F622 C62 C16 110.2(2) . .
F631 C63 F632 107.5(2) . .
F631 C63 F633 107.6(2) . .
F632 C63 F633 107.5(2) . .
F631 C63 C18 112.4(2) . .
F632 C63 C18 110.83(18) . .
F633 C63 C18 110.86(19) . .
F641 C64 F642 107.2(2) . .
F641 C64 F643 108.3(2) . .
F642 C64 F643 105.8(2) . .
F641 C64 C6 112.04(19) . .
F642 C64 C6 112.35(19) . .
F643 C64 C6 110.8(2) . .
F652 C65 F653 107.5(2) . .
F652 C65 F651 107.9(2) . .
F653 C65 F651 106.6(2) . .
F652 C65 C1 111.33(19) . .
F653 C65 C1 112.1(2) . .
F651 C65 C1 111.10(19) . .
F663 C66 F661 108.0(2) . .
F663 C66 F662 106.2(2) . .
F661 C66 F662 107.4(2) . .
F663 C66 C11 112.07(19) . .
F661 C66 C11 112.3(2) . .
F662 C66 C11 110.61(19) . .
F673 C67 F672 107.83(18) . .
F673 C67 F671 107.9(2) . .
F672 C67 F671 105.83(18) . .
F673 C67 C26 111.86(18) . .
F672 C67 C26 111.07(18) . .
F671 C67 C26 112.06(17) . .
F681 C68 F683 106.77(18) . .
F681 C68 F682 106.68(18) . .
F683 C68 F682 107.81(18) . .
F681 C68 C44 112.05(18) . .
F683 C68 C44 111.77(18) . .
F682 C68 C44 111.47(17) . .
F691 C69 F693 108.21(19) . .
F691 C69 F692 107.28(19) . .
F693 C69 F692 107.11(19) . .
F691 C69 C57 111.64(19) . .
F693 C69 C57 112.17(19) . .
F692 C69 C57 110.20(18) . .
F701 C70 F702 107.20(19) . .
F701 C70 F703 107.77(19) . .
F702 C70 F703 107.40(19) . .
F701 C70 C41 111.89(18) . .
F702 C70 C41 111.39(18) . .
F703 C70 C41 110.98(19) . .
C9 C1 C2 108.35(17) . .
C9 C1 C65 112.19(18) . .
C2 C1 C65 112.34(18) . .
C9 C1 C5 111.09(17) . .
C2 C1 C5 101.31(17) . .
C65 C1 C5 111.04(18) . .
C12 C2 C3 120.9(2) . .
C12 C2 C1 123.16(19) . .
C3 C2 C1 108.74(19) . .
C15 C3 C2 120.9(2) . .
C15 C3 C4 123.0(2) . .
C2 C3 C4 107.69(18) . .
C5 C4 C3 110.62(19) . .
C5 C4 C18 125.1(2) . .
C3 C4 C18 120.32(18) . .
C4 C5 C6 123.9(2) . .
C4 C5 C1 109.94(19) . .
C6 C5 C1 123.53(18) . .
C5 C6 C7 109.18(17) . .
C5 C6 C20 108.47(17) . .
C7 C6 C20 100.25(17) . .
C5 C6 C64 115.11(18) . .
C7 C6 C64 111.05(17) . .
C20 C6 C64 111.73(18) . .
C8 C7 C22 118.80(19) . .
C8 C7 C6 123.74(19) . .
C22 C7 C6 110.35(19) . .
C7 C8 C25 121.00(19) . .
C7 C8 C9 122.82(18) . .
C25 C8 C9 107.58(18) . .
C10 C9 C8 111.30(18) . .
C10 C9 C1 125.04(19) . .
C8 C9 C1 120.03(19) . .
C9 C10 C11 123.39(18) . .
C9 C10 C26 109.47(18) . .
C11 C10 C26 123.54(18) . .
C10 C11 C29 109.68(17) . .
C10 C11 C66 115.84(18) . .
C29 C11 C66 110.63(18) . .
C10 C11 C12 108.61(17) . .
C29 C11 C12 99.75(16) . .
C66 C11 C12 111.12(17) . .
C2 C12 C13 119.1(2) . .
C2 C12 C11 124.26(19) . .
C13 C12 C11 109.59(19) . .
C14 C13 C12 120.1(2) . .
C14 C13 C30 119.7(2) . .
C12 C13 C30 109.57(18) . .
C13 C14 C15 120.2(2) . .
C13 C14 C33 120.2(2) . .
C15 C14 C33 108.76(19) . .
C3 C15 C14 118.4(2) . .
C3 C15 C16 123.9(2) . .
C14 C15 C16 110.19(19) . .
C17 C16 C15 109.03(17) . .
C17 C16 C62 115.03(18) . .
C15 C16 C62 110.99(18) . .
C17 C16 C34 109.03(17) . .
C15 C16 C34 100.39(17) . .
C62 C16 C34 111.37(17) . .
C37 C17 C16 123.11(19) . .
C37 C17 C18 109.59(18) . .
C16 C17 C18 124.02(19) . .
C4 C18 C19 108.03(17) . .
C4 C18 C63 113.49(18) . .
C19 C18 C63 110.13(18) . .
C4 C18 C17 110.59(17) . .
C19 C18 C17 101.51(16) . .
C63 C18 C17 112.35(17) . .
C20 C19 C38 120.65(19) . .
C20 C19 C18 123.4(2) . .
C38 C19 C18 108.70(17) . .
C19 C20 C21 118.8(2) . .
C19 C20 C6 123.56(19) . .
C21 C20 C6 110.12(18) . .
C40 C21 C20 120.75(19) . .
C40 C21 C22 120.96(19) . .
C20 C21 C22 108.09(19) . .
C23 C22 C7 120.0(2) . .
C23 C22 C21 119.63(19) . .
C7 C22 C21 108.60(18) . .
C22 C23 C24 120.9(2) . .
C22 C23 C42 121.11(19) . .
C24 C23 C42 108.06(18) . .
C25 C24 C23 119.15(19) . .
C25 C24 C44 124.05(18) . .
C23 C24 C44 108.73(18) . .
C24 C25 C8 119.61(19) . .
C24 C25 C26 123.52(18) . .
C8 C25 C26 108.89(17) . .
C27 C26 C67 111.61(17) . .
C27 C26 C25 107.61(17) . .
C67 C26 C25 112.72(16) . .
C27 C26 C10 110.36(16) . .
C67 C26 C10 112.68(17) . .
C25 C26 C10 101.33(16) . .
C45 C27 C28 109.34(18) . .
C45 C27 C26 124.81(18) . .
C28 C27 C26 120.94(18) . .
C29 C28 C47 120.79(19) . .
C29 C28 C27 122.81(19) . .
C47 C28 C27 107.09(18) . .
C28 C29 C30 118.7(2) . .
C28 C29 C11 123.57(18) . .
C30 C29 C11 110.38(18) . .
C31 C30 C13 120.3(2) . .
C31 C30 C29 121.2(2) . .
C13 C30 C29 107.68(19) . .
C30 C31 C48 119.45(19) . .
C30 C31 C32 119.8(2) . .
C48 C31 C32 107.87(19) . .
C33 C32 C50 119.2(2) . .
C33 C32 C31 120.4(2) . .
C50 C32 C31 107.96(19) . .
C32 C33 C34 120.8(2) . .
C32 C33 C14 119.6(2) . .
C34 C33 C14 108.67(19) . .
C35 C34 C33 119.9(2) . .
C35 C34 C16 123.9(2) . .
C33 C34 C16 109.22(19) . .
C34 C35 C51 119.9(2) . .
C34 C35 C36 122.96(19) . .
C51 C35 C36 109.34(18) . .
C37 C36 C61 111.87(17) . .
C37 C36 C35 108.60(17) . .
C61 C36 C35 112.86(17) . .
C37 C36 C53 110.08(16) . .
C61 C36 C53 111.70(17) . .
C35 C36 C53 101.21(16) . .
C17 C37 C38 110.49(19) . .
C17 C37 C36 125.29(19) . .
C38 C37 C36 120.97(18) . .
C39 C38 C19 120.47(19) . .
C39 C38 C37 120.96(19) . .
C19 C38 C37 108.15(18) . .
C38 C39 C40 119.36(19) . .
C38 C39 C54 119.60(18) . .
C40 C39 C54 109.43(18) . .
C21 C40 C39 119.77(19) . .
C21 C40 C41 122.76(19) . .
C39 C40 C41 109.65(18) . .
C42 C41 C70 111.50(17) . .
C42 C41 C55 108.33(17) . .
C70 C41 C55 113.47(18) . .
C42 C41 C40 110.55(17) . .
C70 C41 C40 111.05(17) . .
C55 C41 C40 101.50(16) . .
C43 C42 C23 110.55(19) . .
C43 C42 C41 125.3(2) . .
C23 C42 C41 120.96(18) . .
C42 C43 C57 123.22(19) . .
C42 C43 C44 110.00(18) . .
C57 C43 C44 123.68(18) . .
C45 C44 C24 107.32(16) . .
C45 C44 C68 113.90(17) . .
C24 C44 C68 112.30(16) . .
C45 C44 C43 109.91(16) . .
C24 C44 C43 100.96(16) . .
C68 C44 C43 111.63(17) . .
C27 C45 C46 108.81(18) . .
C27 C45 C44 125.13(18) . .
C46 C45 C44 120.98(18) . .
C58 C46 C47 120.24(19) . .
C58 C46 C45 122.68(19) . .
C47 C46 C45 107.22(18) . .
C48 C47 C28 120.62(19) . .
C48 C47 C46 120.7(2) . .
C28 C47 C46 107.50(17) . .
C47 C48 C31 119.0(2) . .
C47 C48 C49 119.31(19) . .
C31 C48 C49 108.46(19) . .
C59 C49 C48 119.14(19) . .
C59 C49 C50 119.9(2) . .
C48 C49 C50 107.76(19) . .
C51 C50 C32 119.3(2) . .
C51 C50 C49 119.94(19) . .
C32 C50 C49 107.95(19) . .
C50 C51 C35 120.8(2) . .
C50 C51 C52 120.01(19) . .
C35 C51 C52 108.49(18) . .
C60 C52 C53 119.85(19) . .
C60 C52 C51 120.2(2) . .
C53 C52 C51 109.31(18) . .
C54 C53 C52 119.30(19) . .
C54 C53 C36 123.21(19) . .
C52 C53 C36 109.81(18) . .
C53 C54 C55 121.03(19) . .
C53 C54 C39 120.98(18) . .
C55 C54 C39 108.05(18) . .
C56 C55 C54 119.90(19) . .
C56 C55 C41 123.01(19) . .
C54 C55 C41 109.53(18) . .
C55 C56 C60 119.62(19) . .
C55 C56 C57 123.91(19) . .
C60 C56 C57 109.42(18) . .
C43 C57 C58 109.41(17) . .
C43 C57 C69 114.79(17) . .
C58 C57 C69 110.62(17) . .
C43 C57 C56 109.13(17) . .
C58 C57 C56 100.37(16) . .
C69 C57 C56 111.55(18) . .
C46 C58 C59 119.34(19) . .
C46 C58 C57 123.63(18) . .
C59 C58 C57 109.84(18) . .
C49 C59 C60 120.49(19) . .
C49 C59 C58 121.1(2) . .
C60 C59 C58 107.97(18) . .
C52 C60 C56 120.12(19) . .
C52 C60 C59 119.45(19) . .
C56 C60 C59 109.59(18) . .
C102 C100 C101 121.3(3) 2 .
C102 C100 H100 119.3 2 .
C101 C100 H100 119.3 . .
C100 C102 C101 121.3(3) 2 .
C100 C102 H102 119.4 2 .
C101 C102 H102 119.4 . .
C101 C103 H10A 109.5 . .
C101 C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
C101 C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
C100 C101 C102 117.4(3) . .
C100 C101 C103 121.2(3) . .
C102 C101 C103 121.3(3) . .
C113 C112 C111 121.1(3) . .
C113 C112 H112 119.5 . .
C111 C112 H112 119.5 . .
C112 C113 C111 117.6(3) . 2_566
C112 C113 C114 121.4(3) . .
C111 C113 C114 121.0(3) 2_566 .
C113 C111 C112 121.3(3) 2_566 .
C113 C111 H111 119.3 2_566 .
C112 C111 H111 119.3 . .
C113 C114 H11A 109.5 . .
C113 C114 H11B 109.5 . .
H11A C114 H11B 109.5 . .
C113 C114 H11C 109.5 . .
H11A C114 H11C 109.5 . .
H11B C114 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C61 F611 1.323(3) .
C61 F612 1.332(3) .
C61 F613 1.335(3) .
C61 C36 1.526(3) .
C62 F621 1.296(3) .
C62 F623 1.305(3) .
C62 F622 1.322(3) .
C62 C16 1.547(3) .
C63 F631 1.318(3) .
C63 F632 1.327(3) .
C63 F633 1.328(3) .
C63 C18 1.534(3) .
C64 F641 1.317(3) .
C64 F642 1.322(3) .
C64 F643 1.327(3) .
C64 C6 1.551(3) .
C65 F652 1.324(3) .
C65 F653 1.324(3) .
C65 F651 1.331(3) .
C65 C1 1.532(3) .
C66 F663 1.311(3) .
C66 F661 1.314(3) .
C66 F662 1.325(3) .
C66 C11 1.541(3) .
C67 F673 1.320(3) .
C67 F672 1.323(3) .
C67 F671 1.330(3) .
C67 C26 1.535(3) .
C68 F681 1.326(3) .
C68 F683 1.326(3) .
C68 F682 1.334(3) .
C68 C44 1.545(3) .
C69 F691 1.322(3) .
C69 F693 1.327(3) .
C69 F692 1.337(3) .
C69 C57 1.539(3) .
C70 F701 1.321(3) .
C70 F702 1.332(3) .
C70 F703 1.335(3) .
C70 C41 1.533(3) .
C1 C9 1.512(3) .
C1 C2 1.528(3) .
C1 C5 1.547(3) .
C2 C12 1.357(3) .
C2 C3 1.432(3) .
C3 C15 1.375(3) .
C3 C4 1.464(3) .
C4 C5 1.352(3) .
C4 C18 1.511(3) .
C5 C6 1.514(3) .
C6 C7 1.537(3) .
C6 C20 1.544(3) .
C7 C8 1.376(3) .
C7 C22 1.413(3) .
C8 C25 1.425(3) .
C8 C9 1.466(3) .
C9 C10 1.352(3) .
C10 C11 1.523(3) .
C10 C26 1.552(3) .
C11 C29 1.537(3) .
C11 C12 1.543(3) .
C12 C13 1.431(3) .
C13 C14 1.403(3) .
C13 C30 1.438(3) .
C14 C15 1.428(3) .
C14 C33 1.446(3) .
C15 C16 1.534(3) .
C16 C17 1.521(3) .
C16 C34 1.547(3) .
C17 C37 1.345(3) .
C17 C18 1.548(3) .
C18 C19 1.524(3) .
C19 C20 1.374(3) .
C19 C38 1.410(3) .
C20 C21 1.423(3) .
C21 C40 1.383(3) .
C21 C22 1.472(3) .
C22 C23 1.380(3) .
C23 C24 1.417(3) .
C23 C42 1.471(3) .
C24 C25 1.372(3) .
C24 C44 1.537(3) .
C25 C26 1.537(3) .
C26 C27 1.505(3) .
C27 C45 1.355(3) .
C27 C28 1.473(3) .
C28 C29 1.368(3) .
C28 C47 1.437(3) .
C29 C30 1.441(3) .
C30 C31 1.392(3) .
C31 C48 1.438(3) .
C31 C32 1.450(3) .
C32 C33 1.387(3) .
C32 C50 1.441(3) .
C33 C34 1.442(3) .
C34 C35 1.357(3) .
C35 C51 1.445(3) .
C35 C36 1.533(3) .
C36 C37 1.512(3) .
C36 C53 1.541(3) .
C37 C38 1.468(3) .
C38 C39 1.385(3) .
C39 C40 1.412(3) .
C39 C54 1.464(3) .
C40 C41 1.538(3) .
C41 C42 1.514(3) .
C41 C55 1.535(3) .
C42 C43 1.345(3) .
C43 C57 1.524(3) .
C43 C44 1.553(3) .
C44 C45 1.507(3) .
C45 C46 1.476(3) .
C46 C58 1.369(3) .
C46 C47 1.438(3) .
C47 C48 1.393(3) .
C48 C49 1.440(3) .
C49 C59 1.393(3) .
C49 C50 1.452(3) .
C50 C51 1.386(3) .
C51 C52 1.449(3) .
C52 C60 1.401(3) .
C52 C53 1.418(3) .
C53 C54 1.371(3) .
C54 C55 1.437(3) .
C55 C56 1.364(3) .
C56 C60 1.430(3) .
C56 C57 1.539(3) .
C57 C58 1.538(3) .
C58 C59 1.441(3) .
C59 C60 1.439(3) .
C100 C102 1.384(5) 2
C100 C101 1.385(5) .
C100 H100 0.9500 .
C102 C100 1.384(5) 2
C102 C101 1.396(5) .
C102 H102 0.9500 .
C103 C101 1.504(5) .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
C112 C113 1.385(4) .
C112 C111 1.388(4) .
C112 H112 0.9500 .
C113 C111 1.386(4) 2_566
C113 C114 1.507(5) .
C111 C113 1.386(4) 2_566
C111 H111 0.9500 .
C114 H11A 0.9800 .
C114 H11B 0.9800 .
C114 H11C 0.9800 .
