#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/11/7101112.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_7101112
loop_
_publ_author_name
'Roger Taylor'
'Anthony G. Avent'
'Peter B. Hitchcock'
'Natalia Martsinovich'
'Pavel A. Troshin'
_publ_section_title
;
C2 C70F38 is aromatic, contains three planar
hexagons, and has equatorial addends
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b412599a
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C70 F38), 2.5(C7 H8)'
_chemical_formula_sum            'C87.5 H20 F38'
_chemical_formula_weight         1793.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   .omitted'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-07-29T16:38:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.308(3)
_cell_angle_beta                 101.526(2)
_cell_angle_gamma                106.457(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1508(6)
_cell_length_b                   15.5160(7)
_cell_length_c                   18.0125(8)
_cell_measurement_reflns_used    114013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.773
_cell_measurement_wavelength     0.71073
_cell_volume                     3159.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.358672E-1
_diffrn_orient_matrix_UB_12      -0.9117E-3
_diffrn_orient_matrix_UB_13      -0.453082E-1
_diffrn_orient_matrix_UB_21      -0.01445
_diffrn_orient_matrix_UB_22      -0.669256E-1
_diffrn_orient_matrix_UB_23      -0.16388E-2
_diffrn_orient_matrix_UB_31      -0.792796E-1
_diffrn_orient_matrix_UB_32      -0.112715E-1
_diffrn_orient_matrix_UB_33      -0.34921E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46965
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.78
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    omitted
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         11057
_refine_ls_number_restraints     917
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.2132
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1353P)²+13.5593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.3237
_reflns_number_gt                5490
_reflns_number_total             11057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412599a.txt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101112
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 -0.2429(8) 0.1321(7) 0.4326(5) 0.056(3) Uani 1 1 d . . .
C2 C -0.3779(9) 0.0924(7) 0.3928(5) 0.055(2) Uani 1 1 d . . .
C3 C -0.4484(9) 0.1619(7) 0.3764(6) 0.061(3) Uani 1 1 d . . .
C4 C -0.3694(8) 0.2579(7) 0.3824(5) 0.053(2) Uani 1 1 d . . .
C5 C -0.2557(8) 0.2894(7) 0.4172(5) 0.052(2) Uani 1 1 d . . .
C6 C -0.1844(8) 0.2380(7) 0.4589(5) 0.056(3) Uani 1 1 d . . .
C7 C -0.0578(8) 0.2641(6) 0.4425(5) 0.050(2) Uani 1 1 d . . .
C8 C -0.0666(8) 0.1852(6) 0.3851(5) 0.048(2) Uani 1 1 d . . .
C9 C -0.1688(8) 0.1146(6) 0.3784(5) 0.049(2) Uani 1 1 d . . .
C10 C -0.2037(8) 0.0478(6) 0.3175(5) 0.049(2) Uani 1 1 d . . .
C11 C -0.3236(9) -0.0164(6) 0.2932(5) 0.056(3) Uani 1 1 d . . .
C12 C -0.4013(9) 0.0400(7) 0.3112(6) 0.058(3) Uani 1 1 d . . .
C13 C -0.4837(8) 0.0583(7) 0.2606(5) 0.053(2) Uani 1 1 d . . .
C14 C -0.5317(8) 0.1284(7) 0.2942(5) 0.057(3) Uani 1 1 d . . .
C15 C -0.5309(8) 0.2001(8) 0.2439(5) 0.054(3) Uani 1 1 d . . .
C16 C -0.4810(8) 0.2880(8) 0.2649(6) 0.054(3) Uani 1 1 d . . .
C17 C -0.4160(8) 0.3282(7) 0.3449(5) 0.056(3) Uani 1 1 d . . .
C18 C -0.3033(8) 0.4090(7) 0.3523(5) 0.056(3) Uani 1 1 d . . .
C19 C -0.2034(8) 0.3879(7) 0.4117(5) 0.057(3) Uani 1 1 d . . .
C20 C -0.0832(8) 0.4059(6) 0.3901(5) 0.049(2) Uani 1 1 d . . .
C21 C -0.0216(7) 0.3479(6) 0.4051(5) 0.048(2) Uani 1 1 d . . .
C22 C 0.0927(7) 0.3605(6) 0.3756(6) 0.056(3) Uani 1 1 d . . .
C23 C 0.1118(8) 0.2697(6) 0.3429(5) 0.052(2) Uani 1 1 d . . .
C24 C 0.0027(8) 0.1883(6) 0.3306(5) 0.049(2) Uani 1 1 d . . .
C25 C -0.0341(8) 0.1191(6) 0.2696(5) 0.048(2) Uani 1 1 d . . .
C26 C -0.1381(8) 0.0504(6) 0.2635(5) 0.049(2) Uani 1 1 d . . .
C27 C -0.2027(9) -0.0182(6) 0.1936(6) 0.057(3) Uani 1 1 d . . .
C28 C -0.3388(9) -0.0494(7) 0.2039(6) 0.062(3) Uani 1 1 d . . .
C29 C -0.4226(9) -0.0113(6) 0.1505(5) 0.056(3) Uani 1 1 d . . .
C30 C -0.5231(8) 0.0200(7) 0.1789(5) 0.057(3) Uani 1 1 d . . .
C31 C -0.5419(7) 0.0936(7) 0.1282(5) 0.055(3) Uani 1 1 d . . .
C32 C -0.5808(7) 0.1743(7) 0.1588(5) 0.059(3) Uani 1 1 d . . .
C33 C -0.5371(7) 0.2679(7) 0.1251(5) 0.055(3) Uani 1 1 d . . .
C34 C -0.4755(8) 0.3403(7) 0.1993(5) 0.054(3) Uani 1 1 d . . .
C35 C -0.3498(7) 0.3943(6) 0.2060(5) 0.049(2) Uani 1 1 d . . .
C36 C -0.2699(8) 0.4242(6) 0.2772(5) 0.050(2) Uani 1 1 d . . .
C37 C -0.1532(8) 0.4698(6) 0.2790(5) 0.050(2) Uani 1 1 d . . .
C38 C -0.0521(8) 0.4852(6) 0.3476(5) 0.050(2) Uani 1 1 d . . .
C39 C 0.0570(8) 0.4968(6) 0.3098(5) 0.051(2) Uani 1 1 d . . .
C40 C 0.0909(7) 0.4134(6) 0.3096(5) 0.048(2) Uani 1 1 d . . .
C41 C 0.1238(7) 0.3749(6) 0.2509(5) 0.051(2) Uani 1 1 d . . .
C42 C 0.1506(7) 0.2894(6) 0.2669(5) 0.051(2) Uani 1 1 d . . .
C43 C 0.0878(7) 0.2180(6) 0.1996(5) 0.045(2) Uani 1 1 d . . .
C44 C 0.0335(8) 0.1222(6) 0.2079(5) 0.051(2) Uani 1 1 d . . .
C45 C -0.0422(8) 0.0748(6) 0.1247(5) 0.054(3) Uani 1 1 d . . .
C46 C -0.1774(8) 0.0232(6) 0.1212(5) 0.051(2) Uani 1 1 d . . .
C47 C -0.2488(8) 0.0859(6) 0.1052(5) 0.046(2) Uani 1 1 d . . .
C48 C -0.3565(8) 0.0711(6) 0.1255(5) 0.049(2) Uani 1 1 d . . .
C49 C -0.4221(7) 0.1311(7) 0.1117(5) 0.048(2) Uani 1 1 d . . .
C50 C -0.3859(7) 0.2082(6) 0.0787(5) 0.043(2) Uani 1 1 d . . .
C51 C -0.4582(7) 0.2699(6) 0.0633(5) 0.049(2) Uani 1 1 d . . .
C52 C -0.3745(8) 0.3651(7) 0.0596(5) 0.053(2) Uani 1 1 d . . .
C53 C -0.3075(8) 0.4098(6) 0.1393(5) 0.050(2) Uani 1 1 d . . .
C54 C -0.1904(8) 0.4571(6) 0.1447(5) 0.048(2) Uani 1 1 d . . .
C55 C -0.1134(8) 0.4861(6) 0.2135(6) 0.047(2) Uani 1 1 d . . .
C56 C 0.0170(8) 0.5200(6) 0.2270(6) 0.055(3) Uani 1 1 d . . .
C57 C 0.0590(8) 0.4763(6) 0.1578(6) 0.050(2) Uani 1 1 d . . .
C58 C 0.1323(8) 0.4107(6) 0.1759(6) 0.055(3) Uani 1 1 d . . .
C59 C 0.0839(7) 0.3318(6) 0.1074(5) 0.048(2) Uani 1 1 d . . .
C60 C 0.0594(7) 0.2374(6) 0.1302(5) 0.046(2) Uani 1 1 d . . .
C61 C -0.0148(7) 0.1557(6) 0.0726(5) 0.043(2) Uani 1 1 d . . .
C62 C -0.1232(7) 0.1745(6) 0.0224(5) 0.046(2) Uani 1 1 d . . .
C63 C -0.2188(7) 0.1576(6) 0.0650(5) 0.043(2) Uani 1 1 d . . .
C64 C -0.2862(8) 0.2161(6) 0.0516(5) 0.045(2) Uani 1 1 d . . .
C65 C -0.2423(7) 0.2811(6) -0.0014(5) 0.048(2) Uani 1 1 d . . .
C66 C -0.2650(8) 0.3722(6) 0.0170(5) 0.048(2) Uani 1 1 d . . .
C67 C -0.1553(8) 0.4453(6) 0.0711(6) 0.051(2) Uani 1 1 d . . .
C68 C -0.0445(7) 0.4197(6) 0.0932(5) 0.047(2) Uani 1 1 d . . .
C69 C -0.0285(7) 0.3429(6) 0.0660(5) 0.045(2) Uani 1 1 d . . .
C70 C -0.1141(7) 0.2742(6) 0.0039(5) 0.046(2) Uani 1 1 d . . .
F1 F -0.2226(5) 0.0903(4) 0.4954(3) 0.0706(16) Uani 1 1 d . . .
F2 F -0.4307(5) 0.0341(4) 0.4371(3) 0.0742(17) Uani 1 1 d . . .
F3 F -0.5157(5) 0.1621(4) 0.4295(3) 0.0712(16) Uani 1 1 d . . .
F6 F -0.1757(5) 0.2586(4) 0.5355(3) 0.0660(15) Uani 1 1 d . . .
F7 F 0.0256(5) 0.2712(4) 0.5076(3) 0.0630(15) Uani 1 1 d . . .
F11 F -0.3396(6) -0.0901(4) 0.3328(3) 0.0763(17) Uani 1 1 d . . .
F14 F -0.6461(5) 0.0870(4) 0.3005(3) 0.0763(17) Uani 1 1 d . . .
F17 F -0.4925(5) 0.3519(4) 0.3836(3) 0.0696(16) Uani 1 1 d . . .
F18 F -0.3204(5) 0.4882(4) 0.3811(3) 0.0672(16) Uani 1 1 d . . .
F19 F -0.1858(5) 0.4399(4) 0.4816(3) 0.0648(16) Uani 1 1 d . . .
F22 F 0.1877(4) 0.4053(4) 0.4352(3) 0.0649(16) Uani 1 1 d . . .
F23 F 0.1998(4) 0.2513(4) 0.3941(3) 0.0625(15) Uani 1 1 d . . .
F27 F -0.1639(5) -0.0932(4) 0.1965(3) 0.0708(16) Uani 1 1 d . . .
F28 F -0.3794(5) -0.1420(4) 0.1934(3) 0.0739(17) Uani 1 1 d . . .
F29 F -0.4766(5) -0.0761(3) 0.0874(3) 0.0649(15) Uani 1 1 d . . .
F30 F -0.6248(5) -0.0511(4) 0.1665(3) 0.0712(17) Uani 1 1 d . . .
F31 F -0.6204(4) 0.0511(4) 0.0596(3) 0.0680(16) Uani 1 1 d . . .
F32 F -0.7017(4) 0.1467(4) 0.1423(3) 0.0684(16) Uani 1 1 d . . .
F33 F -0.6349(4) 0.2877(4) 0.0885(3) 0.0682(16) Uani 1 1 d . . .
F34 F -0.5385(5) 0.4024(4) 0.2027(3) 0.0690(16) Uani 1 1 d . . .
F38 F -0.0367(5) 0.5634(3) 0.3955(3) 0.0660(16) Uani 1 1 d . . .
F39 F 0.1506(4) 0.5664(3) 0.3521(3) 0.0648(15) Uani 1 1 d . . .
F42 F 0.2718(4) 0.3022(4) 0.2787(3) 0.0619(15) Uani 1 1 d . . .
F44 F 0.1188(5) 0.0795(4) 0.2313(3) 0.0611(15) Uani 1 1 d . . .
F45 F 0.0043(5) 0.0104(3) 0.1006(3) 0.0603(15) Uani 1 1 d . . .
F46 F -0.2136(5) -0.0462(3) 0.0603(3) 0.0610(14) Uani 1 1 d . . .
F51 F -0.5352(4) 0.2383(4) -0.0068(3) 0.0607(14) Uani 1 1 d . . .
F52 F -0.4400(4) 0.4166(4) 0.0256(3) 0.0613(15) Uani 1 1 d . . .
F56 F 0.0569(5) 0.6123(3) 0.2304(3) 0.0685(16) Uani 1 1 d . . .
F57 F 0.1227(5) 0.5481(3) 0.1280(3) 0.0630(15) Uani 1 1 d . . .
F59 F 0.1627(4) 0.3418(3) 0.0609(3) 0.0593(14) Uani 1 1 d . . .
F61 F 0.0519(4) 0.1358(3) 0.0245(3) 0.0562(14) Uani 1 1 d . . .
F62 F -0.1590(4) 0.1158(3) -0.0440(3) 0.0554(14) Uani 1 1 d . . .
F65 F -0.3075(4) 0.2431(4) -0.0745(3) 0.0585(14) Uani 1 1 d . . .
F66 F -0.2946(4) 0.4041(4) -0.0500(3) 0.0594(14) Uani 1 1 d . . .
F67 F -0.1303(5) 0.5253(4) 0.0386(3) 0.0610(14) Uani 1 1 d . . .
F68 F 0.2489(4) 0.4539(3) 0.1802(3) 0.0619(15) Uani 1 1 d . . .
F70 F -0.0813(4) 0.2857(3) -0.0636(3) 0.0555(13) Uani 1 1 d . . .
C1A C -0.2114(14) -0.3138(13) 0.1963(9) 0.25(3) Uiso 0.5 1 d PD A 1
C2A C -0.2716(15) -0.3381(11) 0.1229(9) 0.141(6) Uiso 1 1 d D A 1
C3A C -0.385(2) -0.3870(18) 0.1128(14) 0.24(2) Uiso 0.5 1 d PD A 1
C4A C -0.436(2) -0.408(3) 0.1710(18) 0.53(4) Uiso 1 1 d D A 1
C5A C -0.370(2) -0.381(3) 0.2427(15) 0.198(19) Uiso 0.5 1 d PD A 1
C6A C -0.2554(16) -0.3362(12) 0.2574(9) 0.142(6) Uiso 1 1 d D A 1
C7A C -0.1004(15) -0.2649(13) 0.2152(10) 0.156(7) Uiso 1 1 d D A 1
C8A C -0.1421(17) -0.2902(15) 0.2764(11) 0.080(7) Uiso 0.5 1 d PD A 1
C9A C -0.1590(14) -0.2864(12) 0.1402(9) 0.055(5) Uiso 0.5 1 d PD A 1
C10A C -0.3227(14) -0.3619(14) 0.1839(9) 0.076(6) Uiso 0.5 1 d PD A 1
C1B C -0.5903(18) -0.2791(15) 0.3274(13) 0.118(10) Uiso 0.5 1 d PD B 1
C2B C -0.600(2) -0.3616(16) 0.2937(14) 0.273(15) Uiso 1 1 d D B 1
C3B C -0.560(3) -0.4206(16) 0.3343(18) 0.143(13) Uiso 0.5 1 d PD B 1
C4B C -0.517(3) -0.3995(19) 0.4102(17) 0.236(12) Uiso 1 1 d D B 1
C5B C -0.481(3) -0.310(2) 0.4378(18) 0.20(2) Uiso 0.5 1 d PD B 1
C6B C -0.540(3) -0.2565(17) 0.4012(14) 0.243(13) Uiso 1 1 d D B 1
C7B C -0.643(2) -0.2242(17) 0.2880(16) 0.195(9) Uiso 1 1 d D B 1
C8B C -0.598(3) -0.203(2) 0.3642(17) 0.172(16) Uiso 0.5 1 d PD B 1
C9B C -0.629(3) -0.299(2) 0.2520(14) 0.189(18) Uiso 0.5 1 d PD B 1
C10B C -0.551(3) -0.3389(17) 0.3679(14) 0.196(19) Uiso 0.5 1 d PD B 1
C1C C -0.119(3) -0.050(2) 0.5513(17) 0.257(14) Uiso 1 1 d D C 1
C2C C -0.134(2) -0.0939(17) 0.4809(17) 0.119(10) Uiso 0.5 1 d PD C 1
C3C C -0.054(2) -0.0648(15) 0.4394(11) 0.159(7) Uiso 1 1 d D . 1
C4C C -0.026(3) 0.024(2) 0.5779(14) 0.105(9) Uiso 0.5 1 d PD . 1
C5C C -0.041(3) -0.023(3) 0.5096(17) 0.186(19) Uiso 0.5 1 d PD . 1
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 0 '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
F1 C1 C9 110.0(8) . .
F1 C1 C2 107.7(8) . .
C9 C1 C2 110.3(7) . .
F1 C1 C6 107.3(7) . .
C9 C1 C6 100.8(7) . .
C2 C1 C6 120.4(8) . .
F2 C2 C12 108.5(7) . .
F2 C2 C3 108.3(8) . .
C12 C2 C3 101.3(8) . .
F2 C2 C1 108.0(8) . .
C12 C2 C1 113.1(8) . .
C3 C2 C1 117.2(8) . .
F3 C3 C4 106.9(8) . .
F3 C3 C2 109.2(8) . .
C4 C3 C2 112.9(8) . .
F3 C3 C14 109.4(8) . .
C4 C3 C14 111.3(8) . .
C2 C3 C14 107.0(8) . .
C5 C4 C17 113.2(9) . .
C5 C4 C3 126.1(9) . .
C17 C4 C3 120.6(8) . .
C4 C5 C6 126.5(10) . .
C4 C5 C19 112.3(9) . .
C6 C5 C19 121.2(8) . .
F6 C6 C5 108.1(7) . .
F6 C6 C7 109.5(7) . .
C5 C6 C7 110.7(8) . .
F6 C6 C1 110.3(8) . .
C5 C6 C1 110.9(7) . .
C7 C6 C1 107.3(7) . .
F7 C7 C21 108.9(7) . .
F7 C7 C8 111.4(7) . .
C21 C7 C8 106.2(7) . .
F7 C7 C6 110.8(7) . .
C21 C7 C6 116.9(7) . .
C8 C7 C6 102.3(7) . .
C9 C8 C24 121.1(8) . .
C9 C8 C7 112.0(8) . .
C24 C8 C7 125.2(9) . .
C10 C9 C8 119.2(9) . .
C10 C9 C1 126.3(9) . .
C8 C9 C1 113.2(8) . .
C9 C10 C26 120.4(9) . .
C9 C10 C11 123.7(9) . .
C26 C10 C11 114.0(8) . .
F11 C11 C10 112.9(8) . .
F11 C11 C12 110.0(8) . .
C10 C11 C12 103.5(8) . .
F11 C11 C28 110.1(7) . .
C10 C11 C28 104.6(8) . .
C12 C11 C28 115.7(8) . .
C13 C12 C11 125.6(9) . .
C13 C12 C2 113.3(9) . .
C11 C12 C2 120.7(9) . .
C12 C13 C30 125.4(9) . .
C12 C13 C14 112.7(8) . .
C30 C13 C14 121.8(9) . .
F14 C14 C15 109.7(8) . .
F14 C14 C13 109.6(8) . .
C15 C14 C13 109.5(8) . .
F14 C14 C3 109.6(7) . .
C15 C14 C3 114.8(8) . .
C13 C14 C3 103.4(8) . .
C16 C15 C14 126.2(9) . .
C16 C15 C32 113.4(9) . .
C14 C15 C32 120.1(9) . .
C15 C16 C34 113.3(9) . .
C15 C16 C17 122.8(10) . .
C34 C16 C17 122.9(9) . .
F17 C17 C16 108.9(7) . .
F17 C17 C4 110.2(8) . .
C16 C17 C4 108.2(8) . .
F17 C17 C18 111.0(7) . .
C16 C17 C18 115.1(8) . .
C4 C17 C18 103.2(7) . .
F18 C18 C36 106.9(8) . .
F18 C18 C17 109.8(7) . .
C36 C18 C17 113.3(8) . .
F18 C18 C19 109.0(7) . .
C36 C18 C19 111.9(7) . .
C17 C18 C19 105.9(8) . .
F19 C19 C5 110.0(8) . .
F19 C19 C20 107.9(7) . .
C5 C19 C20 111.2(8) . .
F19 C19 C18 108.7(7) . .
C5 C19 C18 103.2(8) . .
C20 C19 C18 115.7(8) . .
C21 C20 C38 126.2(8) . .
C21 C20 C19 119.0(9) . .
C38 C20 C19 114.6(8) . .
C20 C21 C7 126.0(9) . .
C20 C21 C22 118.8(9) . .
C7 C21 C22 114.9(7) . .
F22 C22 C40 110.4(8) . .
F22 C22 C21 108.2(7) . .
C40 C22 C21 110.7(8) . .
F22 C22 C23 108.6(7) . .
C40 C22 C23 103.8(7) . .
C21 C22 C23 115.1(8) . .
F23 C23 C24 107.1(8) . .
F23 C23 C42 110.3(7) . .
C24 C23 C42 112.1(7) . .
F23 C23 C22 109.4(7) . .
C24 C23 C22 112.9(7) . .
C42 C23 C22 105.1(8) . .
C25 C24 C8 118.6(9) . .
C25 C24 C23 124.8(9) . .
C8 C24 C23 116.6(8) . .
C26 C25 C24 118.9(9) . .
C26 C25 C44 120.5(8) . .
C24 C25 C44 120.4(9) . .
C10 C26 C25 121.7(8) . .
C10 C26 C27 112.2(8) . .
C25 C26 C27 125.3(9) . .
F27 C27 C26 110.0(8) . .
F27 C27 C46 107.9(7) . .
C26 C27 C46 109.7(7) . .
F27 C27 C28 107.3(7) . .
C26 C27 C28 103.0(8) . .
C46 C27 C28 118.8(8) . .
F28 C28 C29 110.3(8) . .
F28 C28 C11 106.8(8) . .
C29 C28 C11 113.6(8) . .
F28 C28 C27 108.4(8) . .
C29 C28 C27 114.3(8) . .
C11 C28 C27 102.9(8) . .
F29 C29 C48 108.5(8) . .
F29 C29 C28 106.8(8) . .
C48 C29 C28 110.4(8) . .
F29 C29 C30 107.4(7) . .
C48 C29 C30 101.9(8) . .
C28 C29 C30 121.3(8) . .
F30 C30 C13 110.3(7) . .
F30 C30 C31 110.3(7) . .
C13 C30 C31 111.1(8) . .
F30 C30 C29 110.6(8) . .
C13 C30 C29 110.7(8) . .
C31 C30 C29 103.7(7) . .
F31 C31 C49 107.7(7) . .
F31 C31 C30 108.6(8) . .
C49 C31 C30 102.1(8) . .
F31 C31 C32 108.2(7) . .
C49 C31 C32 108.6(8) . .
C30 C31 C32 120.9(8) . .
F32 C32 C15 110.8(7) . .
F32 C32 C31 107.4(8) . .
C15 C32 C31 110.3(8) . .
F32 C32 C33 108.1(7) . .
C15 C32 C33 103.7(8) . .
C31 C32 C33 116.5(7) . .
F33 C33 C34 108.1(7) . .
F33 C33 C51 105.3(7) . .
C34 C33 C51 114.3(7) . .
F33 C33 C32 107.7(7) . .
C34 C33 C32 103.6(7) . .
C51 C33 C32 117.4(8) . .
F34 C34 C16 110.3(7) . .
F34 C34 C35 106.8(8) . .
C16 C34 C35 108.3(8) . .
F34 C34 C33 109.2(7) . .
C16 C34 C33 105.6(8) . .
C35 C34 C33 116.6(7) . .
C36 C35 C53 118.6(8) . .
C36 C35 C34 121.6(9) . .
C53 C35 C34 119.7(8) . .
C37 C36 C35 118.5(9) . .
C37 C36 C18 117.9(8) . .
C35 C36 C18 123.6(8) . .
C55 C37 C36 122.4(9) . .
C55 C37 C38 111.4(8) . .
C36 C37 C38 124.5(9) . .
F38 C38 C20 108.7(7) . .
F38 C38 C37 111.6(7) . .
C20 C38 C37 106.6(7) . .
F38 C38 C39 109.8(7) . .
C20 C38 C39 117.5(7) . .
C37 C38 C39 102.4(7) . .
F39 C39 C40 108.2(7) . .
F39 C39 C56 110.5(7) . .
C40 C39 C56 113.0(7) . .
F39 C39 C38 109.4(7) . .
C40 C39 C38 109.5(8) . .
C56 C39 C38 106.2(7) . .
C41 C40 C39 125.1(9) . .
C41 C40 C22 112.1(8) . .
C39 C40 C22 122.9(8) . .
C40 C41 C42 112.6(9) . .
C40 C41 C58 126.0(9) . .
C42 C41 C58 121.4(8) . .
F42 C42 C41 110.5(7) . .
F42 C42 C43 108.7(6) . .
C41 C42 C43 108.7(8) . .
F42 C42 C23 109.0(7) . .
C41 C42 C23 104.5(7) . .
C43 C42 C23 115.4(8) . .
C60 C43 C44 114.2(8) . .
C60 C43 C42 122.5(9) . .
C44 C43 C42 122.3(9) . .
F44 C44 C43 111.5(7) . .
F44 C44 C25 106.5(7) . .
C43 C44 C25 109.0(7) . .
F44 C44 C45 108.8(6) . .
C43 C44 C45 105.3(8) . .
C25 C44 C45 115.8(8) . .
F45 C45 C44 108.1(7) . .
F45 C45 C46 106.0(7) . .
C44 C45 C46 114.3(7) . .
F45 C45 C61 107.4(7) . .
C44 C45 C61 103.2(7) . .
C46 C45 C61 117.3(7) . .
F46 C46 C47 108.5(7) . .
F46 C46 C27 108.6(7) . .
C47 C46 C27 108.1(7) . .
F46 C46 C45 106.1(7) . .
C47 C46 C45 109.7(7) . .
C27 C46 C45 115.7(8) . .
C63 C47 C48 115.4(8) . .
C63 C47 C46 123.4(8) . .
C48 C47 C46 121.0(9) . .
C47 C48 C49 120.8(9) . .
C47 C48 C29 126.3(9) . .
C49 C48 C29 112.1(8) . .
C50 C49 C48 123.4(8) . .
C50 C49 C31 125.5(8) . .
C48 C49 C31 110.6(9) . .
C64 C50 C49 114.5(8) . .
C64 C50 C51 122.5(8) . .
C49 C50 C51 122.4(8) . .
F51 C51 C50 108.4(7) . .
F51 C51 C52 108.5(7) . .
C50 C51 C52 108.0(7) . .
F51 C51 C33 106.6(6) . .
C50 C51 C33 110.2(7) . .
C52 C51 C33 114.8(7) . .
F52 C52 C53 110.6(7) . .
F52 C52 C51 109.2(7) . .
C53 C52 C51 109.5(7) . .
F52 C52 C66 107.6(7) . .
C53 C52 C66 100.7(7) . .
C51 C52 C66 119.0(7) . .
C54 C53 C35 120.2(9) . .
C54 C53 C52 114.1(8) . .
C35 C53 C52 124.8(8) . .
C55 C54 C53 121.1(9) . .
C55 C54 C67 124.1(8) . .
C53 C54 C67 112.0(8) . .
C54 C55 C37 119.1(9) . .
C54 C55 C56 126.2(9) . .
C37 C55 C56 113.6(8) . .
F56 C56 C55 111.7(7) . .
F56 C56 C39 107.4(7) . .
C55 C56 C39 102.0(8) . .
F56 C56 C57 107.5(7) . .
C55 C56 C57 109.7(7) . .
C39 C56 C57 118.5(7) . .
F57 C57 C68 107.4(8) . .
F57 C57 C58 109.2(7) . .
C68 C57 C58 102.8(7) . .
F57 C57 C56 106.3(6) . .
C68 C57 C56 112.7(7) . .
C58 C57 C56 118.0(8) . .
F68 C58 C41 107.4(7) . .
F68 C58 C57 110.1(7) . .
C41 C58 C57 112.9(8) . .
F68 C58 C59 109.6(7) . .
C41 C58 C59 111.1(8) . .
C57 C58 C59 105.7(7) . .
F59 C59 C69 110.4(7) . .
F59 C59 C60 108.8(7) . .
C69 C59 C60 108.8(7) . .
F59 C59 C58 109.3(7) . .
C69 C59 C58 104.7(7) . .
C60 C59 C58 114.8(8) . .
C43 C60 C61 113.4(8) . .
C43 C60 C59 125.9(8) . .
C61 C60 C59 120.4(8) . .
F61 C61 C60 109.1(7) . .
F61 C61 C62 107.5(7) . .
C60 C61 C62 111.4(7) . .
F61 C61 C45 108.5(6) . .
C60 C61 C45 103.5(7) . .
C62 C61 C45 116.7(7) . .
F62 C62 C63 109.8(7) . .
F62 C62 C61 108.0(6) . .
C63 C62 C61 108.0(7) . .
F62 C62 C70 109.6(7) . .
C63 C62 C70 101.3(6) . .
C61 C62 C70 119.7(7) . .
C47 C63 C64 122.3(8) . .
C47 C63 C62 125.1(8) . .
C64 C63 C62 112.1(8) . .
C50 C64 C63 122.8(8) . .
C50 C64 C65 125.7(8) . .
C63 C64 C65 111.3(8) . .
F65 C65 C64 106.9(7) . .
F65 C65 C66 107.6(7) . .
C64 C65 C66 110.6(7) . .
F65 C65 C70 107.2(7) . .
C64 C65 C70 101.6(7) . .
C66 C65 C70 122.0(7) . .
F66 C66 C65 108.3(7) . .
F66 C66 C67 109.4(7) . .
C65 C66 C67 113.0(7) . .
F66 C66 C52 106.4(6) . .
C65 C66 C52 114.2(7) . .
C67 C66 C52 105.3(7) . .
F67 C67 C54 112.5(7) . .
F67 C67 C68 108.9(7) . .
C54 C67 C68 103.7(8) . .
F67 C67 C66 109.4(7) . .
C54 C67 C66 105.0(7) . .
C68 C67 C66 117.2(7) . .
C69 C68 C67 125.3(8) . .
C69 C68 C57 112.5(8) . .
C67 C68 C57 121.9(7) . .
C68 C69 C70 124.7(8) . .
C68 C69 C59 112.0(8) . .
C70 C69 C59 123.2(7) . .
F70 C70 C69 109.8(7) . .
F70 C70 C65 111.2(7) . .
C69 C70 C65 110.3(7) . .
F70 C70 C62 110.2(7) . .
C69 C70 C62 111.0(7) . .
C65 C70 C62 104.3(7) . .
C10A C1A C9A 122.9(12) . .
C7A C1A C6A 112.7(14) . .
C7A C1A C2A 122.0(11) . .
C6A C1A C2A 125.3(11) . .
C10A C1A C8A 117.8(10) . .
C9A C1A C8A 119.4(10) . .
C3A C2A C1A 115.0(11) . .
C9A C2A C10A 116.9(11) . .
C2A C3A C4A 123.0(13) . .
C3A C4A C5A 118.2(13) . .
C6A C5A C4A 122.4(13) . .
C5A C6A C1A 116.0(12) . .
C8A C6A C10A 125.2(14) . .
C8A C7A C9A 127.7(15) . .
C6A C8A C7A 111.9(17) . .
C2A C9A C7A 118.5(11) . .
C1A C10A C5A 119.0(11) . .
C1A C10A C3A 118.8(11) . .
C5A C10A C3A 122.1(11) . .
C4A C10A C6A 120.3(10) . .
C4A C10A C2A 120.1(10) . .
C6A C10A C2A 119.6(10) . .
C6B C1B C2B 118.6(12) . .
C9B C1B C8B 120.2(11) . .
C9B C1B C10B 119.8(13) . .
C8B C1B C10B 119.9(12) . .
C6B C1B C7B 121.0(16) . .
C2B C1B C7B 120.0(13) . .
C1B C2B C3B 120.6(12) . .
C10B C2B C9B 119.7(13) . .
C4B C3B C2B 120.4(13) . .
C3B C4B C5B 115.8(15) . .
C4B C5B C6B 117.9(15) . .
C10B C6B C8B 120.4(19) . .
C1B C6B C5B 119.4(14) . .
C8B C7B C9B 117.4(19) . .
C7B C8B C6B 119(2) . .
C2B C9B C7B 119.5(14) . .
C2B C10B C6B 119.1(11) . .
C3B C10B C5B 117.8(14) . .
C3B C10B C1B 121.1(11) . .
C5B C10B C1B 119.6(12) . .
C2B C10B C4B 120.9(11) . .
C6B C10B C4B 120.0(12) . .
C4C C1C C2C 119.1(13) . .
C3C C2C C1C 120.0(13) . .
C4C C3C C5C 102(2) 2_556 .
C2C C3C C5C 105.3(17) . 2_556
C3C C4C C1C 140(2) 2_556 .
C1C C5C C3C 121.9(13) . .
C1C C5C C3C 104.4(16) . 2_556
C3C C5C C3C 133.6(18) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 F1 1.359(10) .
C1 C9 1.514(13) .
C1 C2 1.574(13) .
C1 C6 1.585(14) .
C2 F2 1.362(11) .
C2 C12 1.557(13) .
C2 C3 1.566(14) .
C3 F3 1.378(10) .
C3 C4 1.509(14) .
C3 C14 1.572(13) .
C4 C5 1.328(12) .
C4 C17 1.508(14) .
C5 C6 1.474(13) .
C5 C19 1.500(14) .
C6 F6 1.370(10) .
C6 C7 1.569(13) .
C7 F7 1.362(9) .
C7 C21 1.504(14) .
C7 C8 1.507(12) .
C8 C9 1.380(13) .
C8 C24 1.410(13) .
C9 C10 1.360(12) .
C10 C26 1.371(13) .
C10 C11 1.471(13) .
C11 F11 1.381(11) .
C11 C12 1.519(14) .
C11 C28 1.609(13) .
C12 C13 1.322(13) .
C13 C30 1.475(12) .
C13 C14 1.513(13) .
C14 F14 1.388(10) .
C14 C15 1.487(14) .
C15 C16 1.317(13) .
C15 C32 1.509(13) .
C16 C34 1.484(14) .
C16 C17 1.490(13) .
C17 F17 1.379(9) .
C17 C18 1.547(14) .
C18 F18 1.384(10) .
C18 C36 1.505(13) .
C18 C19 1.576(13) .
C19 F19 1.386(10) .
C19 C20 1.541(13) .
C20 C21 1.335(12) .
C20 C38 1.496(13) .
C21 C22 1.551(13) .
C22 F22 1.382(9) .
C22 C40 1.495(14) .
C22 C23 1.580(12) .
C23 F23 1.376(10) .
C23 C24 1.515(13) .
C23 C42 1.558(13) .
C24 C25 1.385(12) .
C25 C26 1.382(13) .
C25 C44 1.503(13) .
C26 C27 1.505(13) .
C27 F27 1.375(10) .
C27 C46 1.542(14) .
C27 C28 1.638(14) .
C28 F28 1.366(11) .
C28 C29 1.531(14) .
C29 F29 1.374(10) .
C29 C48 1.460(13) .
C29 C30 1.594(14) .
C30 F30 1.369(10) .
C30 C31 1.553(14) .
C31 F31 1.386(10) .
C31 C49 1.504(12) .
C31 C32 1.559(14) .
C32 F32 1.371(10) .
C32 C33 1.608(14) .
C33 F33 1.365(9) .
C33 C34 1.583(13) .
C33 C51 1.605(12) .
C34 F34 1.394(10) .
C34 C35 1.495(13) .
C35 C36 1.400(12) .
C35 C53 1.409(13) .
C36 C37 1.386(13) .
C37 C55 1.377(13) .
C37 C38 1.509(13) .
C38 F38 1.379(9) .
C38 C39 1.580(13) .
C39 F39 1.370(10) .
C39 C40 1.466(12) .
C39 C56 1.575(14) .
C40 C41 1.358(12) .
C41 C42 1.488(13) .
C41 C58 1.510(14) .
C42 F42 1.399(9) .
C42 C43 1.494(12) .
C43 C60 1.310(12) .
C43 C44 1.477(13) .
C44 F44 1.395(10) .
C44 C45 1.592(12) .
C45 F45 1.364(9) .
C45 C46 1.597(13) .
C45 C61 1.622(13) .
C46 F46 1.386(9) .
C46 C47 1.485(12) .
C47 C63 1.375(12) .
C47 C48 1.391(12) .
C48 C49 1.394(13) .
C49 C50 1.375(12) .
C50 C64 1.372(12) .
C50 C51 1.478(12) .
C51 F51 1.373(9) .
C51 C52 1.553(13) .
C52 F52 1.374(10) .
C52 C53 1.506(13) .
C52 C66 1.646(13) .
C53 C54 1.384(12) .
C54 C55 1.351(12) .
C54 C67 1.485(13) .
C55 C56 1.483(12) .
C56 F56 1.368(10) .
C56 C57 1.611(12) .
C57 F57 1.377(10) .
C57 C68 1.530(12) .
C57 C58 1.544(13) .
C58 F68 1.368(10) .
C58 C59 1.563(12) .
C59 F59 1.377(9) .
C59 C69 1.483(12) .
C59 C60 1.515(13) .
C60 C61 1.508(12) .
C61 F61 1.373(9) .
C61 C62 1.555(12) .
C62 F62 1.361(9) .
C62 C63 1.489(12) .
C62 C70 1.585(13) .
C63 C64 1.388(12) .
C64 C65 1.502(12) .
C65 F65 1.382(10) .
C65 C66 1.541(12) .
C65 C70 1.575(12) .
C66 F66 1.358(10) .
C66 C67 1.573(13) .
C67 F67 1.393(10) .
C67 C68 1.496(12) .
C68 C69 1.335(12) .
C69 C70 1.482(12) .
C70 F70 1.362(10) .
C1A C7A 1.307(14) .
C1A C6A 1.343(13) .
C1A C2A 1.344(14) .
C2A C9A 1.335(13) .
C2A C3A 1.338(15) .
C3A C4A 1.340(15) .
C4A C10A 1.326(15) .
C4A C5A 1.345(15) .
C5A C6A 1.326(15) .
C6A C8A 1.320(14) .
C6A C10A 1.372(13) .
C7A C8A 1.342(14) .
C7A C9A 1.363(13) .
C1B C6B 1.321(15) .
C1B C2B 1.339(15) .
C1B C7B 1.367(14) .
C2B C10B 1.325(15) .
C2B C3B 1.347(15) .
C2B C9B 1.355(15) .
C3B C4B 1.342(15) .
C4B C5B 1.350(15) .
C4B C10B 1.359(14) .
C5B C6B 1.369(15) .
C6B C10B 1.329(15) .
C6B C8B 1.359(15) .
C7B C8B 1.351(15) .
C7B C9B 1.358(15) .
C1C C5C 1.323(15) .
C1C C4C 1.337(15) .
C1C C2C 1.344(15) .
C2C C3C 1.338(15) .
C3C C4C 1.12(3) 2_556
C3C C5C 1.335(14) .
C3C C5C 1.59(3) 2_556
C4C C3C 1.12(3) 2_556
