#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:32:19 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707142.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_7707142
loop_
_publ_author_name
'Tamm, Nadezhda B.'
'Markov, Vitaliy Yu'
'Troyanov, Sergey I.'
_publ_section_title
;
 Trifluoromethyl derivatives of pentagon-fused C₆₀:
 ¹⁸⁰⁹C₆₀(CF₃)ₙ (n = 10, 12,
 14, 16).
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5765
_journal_page_last               5769
_journal_paper_doi               10.1039/d1dt00493j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C79.5 H4 F48'
_chemical_formula_weight         1870.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.010(10)
_cell_angle_beta                 90.670(10)
_cell_angle_gamma                115.740(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4840(10)
_cell_length_b                   13.2980(10)
_cell_length_c                   20.898(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     3036.1(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_molecular_graphics    fotoshop-CS6
_computing_publication_material  Word2007
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measurement_device_type  Pilatus2M
_diffrn_measurement_method       HPC
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8266
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.731
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44837
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_theta_full        29.450
_diffrn_reflns_theta_max         36.845
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_description       block
_exptl_crystal_F_000             1826
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         14194
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1050P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6826
_reflns_number_total             14194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00493j2.cif
_cod_data_source_block           60sbm4p7p1
_cod_depositor_comments
'Adding full bibliography for 7707141--7707143.cif.'
_cod_original_formula_sum        'C79.50 H4 F48'
_cod_database_code               7707142
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.9090(2) 0.3022(3) 0.37907(15) 0.0495(7) Uani 1 1 d . . . . .
F2 F 0.7965(3) 0.3361(3) 0.44768(13) 0.0490(7) Uani 1 1 d . . . . .
F3 F 0.7336(3) 0.1719(2) 0.38072(16) 0.0548(8) Uani 1 1 d . . . . .
F4 F 1.0042(2) 0.5407(3) 0.43876(14) 0.0458(7) Uani 1 1 d . . . . .
F5 F 0.8785(2) 0.5727(2) 0.49911(13) 0.0454(7) Uani 1 1 d . . . . .
F6 F 1.0217(2) 0.7118(2) 0.47077(14) 0.0495(7) Uani 1 1 d . . . . .
F7 F 1.1395(2) 0.7310(3) 0.36125(16) 0.0533(8) Uani 1 1 d . . . . .
F8 F 1.1255(3) 0.8876(3) 0.37305(18) 0.0619(9) Uani 1 1 d . . . . .
F9 F 1.1513(2) 0.8043(3) 0.27902(15) 0.0537(8) Uani 1 1 d . . . . .
F10 F 0.7083(3) 0.0462(2) 0.20615(16) 0.0531(8) Uani 1 1 d . . . . .
F11 F 0.8344(3) 0.1401(3) 0.14726(15) 0.0571(8) Uani 1 1 d . . . . .
F12 F 0.8788(3) 0.1815(3) 0.25164(16) 0.0560(8) Uani 1 1 d . . . . .
F13 F 0.3950(3) 0.0175(2) 0.31355(15) 0.0487(7) Uani 1 1 d . . . . .
F14 F 0.3197(3) 0.1189(3) 0.36836(16) 0.0556(8) Uani 1 1 d . . . . .
F15 F 0.4956(3) 0.1475(3) 0.39938(16) 0.0622(9) Uani 1 1 d . . . . .
F16 F 0.6402(3) 0.7050(2) 0.51519(13) 0.0485(7) Uani 1 1 d . . . . .
F17 F 0.8277(3) 0.7751(3) 0.50659(14) 0.0508(7) Uani 1 1 d . . . . .
F18 F 0.7291(3) 0.8648(2) 0.48656(15) 0.0522(8) Uani 1 1 d . . . . .
F19 F 0.8100(3) 0.9791(3) 0.37898(17) 0.0621(9) Uani 1 1 d . . . . .
F20 F 0.9703(3) 0.9713(3) 0.40595(18) 0.0655(9) Uani 1 1 d . . . . .
F21 F 0.9452(3) 1.0067(3) 0.31343(18) 0.0725(11) Uani 1 1 d . . . . .
F22 F 1.0936(2) 0.6467(3) 0.14788(15) 0.0467(7) Uani 1 1 d . . . . .
F23 F 0.9948(3) 0.6667(3) 0.07031(14) 0.0508(8) Uani 1 1 d . . . . .
F24 F 1.0769(2) 0.8018(2) 0.15679(15) 0.0500(8) Uani 1 1 d . . . . .
F25 F 0.8965(3) 0.2785(3) 0.07556(15) 0.0582(9) Uani 1 1 d . . . . .
F26 F 0.7971(3) 0.3059(3) 0.00327(14) 0.0546(8) Uani 1 1 d . . . . .
F27 F 0.9542(3) 0.4460(3) 0.05995(15) 0.0543(8) Uani 1 1 d . . . . .
F28 F 0.1480(2) 0.0480(3) 0.22984(15) 0.0534(8) Uani 1 1 d . . . . .
F29 F 0.1833(3) 0.0085(3) 0.12845(15) 0.0532(8) Uani 1 1 d . . . . .
F30 F 0.2889(2) -0.0003(2) 0.20717(15) 0.0507(8) Uani 1 1 d . . . . .
F31 F 0.1224(2) 0.2436(3) 0.28535(15) 0.0506(8) Uani 1 1 d . . . . .
F32 F 0.2006(2) 0.3675(3) 0.37772(14) 0.0517(8) Uani 1 1 d . . . . .
F33 F 0.1333(2) 0.4138(3) 0.29876(15) 0.0529(8) Uani 1 1 d . . . . .
F34 F 0.3896(3) 0.5541(3) 0.47777(14) 0.0485(7) Uani 1 1 d . . . . .
F35 F 0.4608(3) 0.7266(2) 0.46454(14) 0.0511(8) Uani 1 1 d . . . . .
F36 F 0.2950(2) 0.5985(3) 0.41024(14) 0.0507(8) Uani 1 1 d . . . . .
F37 F 0.8860(3) 0.9489(2) 0.18276(16) 0.0524(8) Uani 1 1 d . . . . .
F38 F 0.7355(3) 0.8527(3) 0.10765(15) 0.0542(8) Uani 1 1 d . . . . .
F39 F 0.8996(3) 0.8373(3) 0.09631(16) 0.0595(9) Uani 1 1 d . . . . .
F40 F 0.0749(2) 0.1462(3) 0.15528(15) 0.0524(8) Uani 1 1 d . . . . .
F41 F 0.1597(3) 0.1418(3) 0.06574(14) 0.0559(8) Uani 1 1 d . . . . .
F42 F 0.1365(3) 0.2902(3) 0.11022(16) 0.0545(8) Uani 1 1 d . . . . .
F43 F 0.3513(3) 0.7411(3) 0.21935(16) 0.0570(8) Uani 1 1 d . . . . .
F44 F 0.5186(3) 0.8811(3) 0.26698(17) 0.0574(8) Uani 1 1 d . . . . .
F45 F 0.3915(3) 0.7824(3) 0.32476(15) 0.0514(8) Uani 1 1 d . . . . .
F46 F 0.2555(3) 0.4367(3) 0.03383(15) 0.0591(8) Uani 1 1 d . . . . .
F47 F 0.3489(3) 0.6190(3) 0.07186(16) 0.0603(9) Uani 1 1 d . . . . .
F48 F 0.2062(3) 0.5157(3) 0.12189(15) 0.0581(9) Uani 1 1 d . . . . .
C1 C 0.8894(3) 0.5231(4) 0.3219(2) 0.0300(10) Uani 1 1 d . . . . .
C2 C 0.8369(4) 0.4079(4) 0.2980(2) 0.0299(10) Uani 1 1 d . . . . .
C3 C 0.7453(4) 0.3250(4) 0.3348(2) 0.0326(10) Uani 1 1 d . . . . .
C4 C 0.6717(4) 0.3882(4) 0.3655(2) 0.0295(10) Uani 1 1 d . . . . .
C5 C 0.7270(4) 0.5097(4) 0.3900(2) 0.0299(10) Uani 1 1 d . . . . .
C6 C 0.8623(4) 0.5818(4) 0.3868(2) 0.0309(10) Uani 1 1 d . . . . .
C7 C 0.8823(4) 0.6928(4) 0.3685(2) 0.0321(10) Uani 1 1 d . . . . .
C8 C 0.9599(4) 0.7171(4) 0.3131(2) 0.0321(10) Uani 1 1 d . . . . .
C9 C 0.9287(3) 0.5944(4) 0.2773(2) 0.0308(10) Uani 1 1 d . . . . .
C10 C 0.9003(3) 0.5519(4) 0.2100(2) 0.0305(10) Uani 1 1 d . . . . .
C11 C 0.8453(4) 0.4310(4) 0.1848(2) 0.0296(10) Uani 1 1 d . . . . .
C12 C 0.8222(4) 0.3620(4) 0.2301(2) 0.0291(10) Uani 1 1 d . . . . .
C13 C 0.7364(4) 0.2345(4) 0.2146(2) 0.0314(10) Uani 1 1 d . . . . .
C14 C 0.6706(4) 0.2301(4) 0.2754(2) 0.0306(10) Uani 1 1 d . . . . .
C15 C 0.5542(4) 0.1893(4) 0.2590(2) 0.0309(10) Uani 1 1 d . . . . .
C16 C 0.4735(4) 0.2143(4) 0.3057(2) 0.0323(10) Uani 1 1 d . . . . .
C17 C 0.5482(4) 0.3324(4) 0.3522(2) 0.0296(10) Uani 1 1 d . . . . .
C18 C 0.4795(4) 0.3928(4) 0.3598(2) 0.0317(10) Uani 1 1 d . . . . .
C19 C 0.5313(4) 0.5096(4) 0.3874(2) 0.0319(10) Uani 1 1 d . . . . .
C20 C 0.6555(4) 0.5670(4) 0.4014(2) 0.0303(10) Uani 1 1 d . . . . .
C21 C 0.6973(4) 0.6948(4) 0.4068(2) 0.0354(11) Uani 1 1 d . . . . .
C22 C 0.8086(4) 0.7414(4) 0.3727(2) 0.0340(11) Uani 1 1 d . . . . .
C23 C 0.8280(4) 0.8146(4) 0.3224(2) 0.0346(11) Uani 1 1 d . . . . .
C24 C 0.9011(4) 0.7690(4) 0.2758(3) 0.0367(11) Uani 1 1 d . . . . .
C25 C 0.8750(4) 0.7330(4) 0.2110(2) 0.0321(10) Uani 1 1 d . . . . .
C26 C 0.9014(4) 0.6368(4) 0.1687(2) 0.0337(11) Uani 1 1 d . . . . .
C27 C 0.7893(4) 0.5736(4) 0.1191(2) 0.0315(10) Uani 1 1 d . . . . .
C28 C 0.7353(4) 0.4569(4) 0.0944(2) 0.0337(11) Uani 1 1 d . . . . .
C29 C 0.7810(4) 0.3770(4) 0.1143(2) 0.0337(11) Uani 1 1 d . . . . .
C30 C 0.6606(4) 0.2711(4) 0.1150(2) 0.0337(11) Uani 1 1 d . . . . .
C31 C 0.6394(4) 0.2105(4) 0.1611(2) 0.0309(10) Uani 1 1 d . . . . .
C32 C 0.5259(4) 0.1715(4) 0.1875(2) 0.0342(11) Uani 1 1 d . . . . .
C33 C 0.4333(4) 0.1835(4) 0.1607(2) 0.0347(11) Uani 1 1 d . . . . .
C34 C 0.3286(4) 0.1865(4) 0.1982(2) 0.0383(11) Uani 1 1 d . . . . .
C35 C 0.3787(4) 0.2379(4) 0.2709(2) 0.0322(10) Uani 1 1 d . . . . .
C36 C 0.3775(4) 0.3324(4) 0.3079(2) 0.0344(11) Uani 1 1 d . . . . .
C37 C 0.3155(4) 0.3960(4) 0.2878(2) 0.0349(11) Uani 1 1 d . . . . .
C38 C 0.3908(4) 0.5256(4) 0.3118(2) 0.0353(11) Uani 1 1 d . . . . .
C39 C 0.4723(4) 0.5856(4) 0.3765(2) 0.0322(10) Uani 1 1 d . . . . .
C40 C 0.5875(4) 0.6900(4) 0.3685(2) 0.0349(11) Uani 1 1 d . . . . .
C41 C 0.5976(4) 0.7320(4) 0.3152(2) 0.0365(11) Uani 1 1 d . . . . .
C42 C 0.7102(4) 0.7822(4) 0.2859(2) 0.0360(11) Uani 1 1 d . . . . .
C43 C 0.6870(4) 0.7555(4) 0.2198(2) 0.0342(11) Uani 1 1 d . . . . .
C44 C 0.7782(4) 0.7480(4) 0.1741(2) 0.0371(11) Uani 1 1 d . . . . .
C45 C 0.7194(4) 0.6345(4) 0.1233(2) 0.0348(11) Uani 1 1 d . . . . .
C46 C 0.5984(4) 0.5775(4) 0.1055(2) 0.0363(11) Uani 1 1 d . . . . .
C47 C 0.5416(4) 0.4572(4) 0.0802(2) 0.0342(11) Uani 1 1 d . . . . .
C48 C 0.6110(4) 0.3981(4) 0.0752(2) 0.0342(11) Uani 1 1 d . . . . .
C49 C 0.5653(4) 0.2883(4) 0.0890(2) 0.0333(11) Uani 1 1 d . . . . .
C50 C 0.4529(4) 0.2442(4) 0.1110(2) 0.0333(10) Uani 1 1 d . . . . .
C51 C 0.3800(4) 0.3039(4) 0.1152(2) 0.0343(11) Uani 1 1 d . . . . .
C52 C 0.2887(4) 0.2667(4) 0.1652(2) 0.0368(11) Uani 1 1 d . . . . .
C53 C 0.3060(4) 0.3775(4) 0.2132(2) 0.0343(11) Uani 1 1 d . . . . .
C54 C 0.3534(4) 0.4813(4) 0.1981(2) 0.0365(11) Uani 1 1 d . . . . .
C55 C 0.4063(4) 0.5738(4) 0.2600(2) 0.0360(11) Uani 1 1 d . . . . .
C56 C 0.4951(4) 0.6931(4) 0.2612(2) 0.0362(11) Uani 1 1 d . . . . .
C57 C 0.5598(4) 0.6916(4) 0.1997(2) 0.0359(11) Uani 1 1 d . . . . .
C58 C 0.5146(4) 0.6094(4) 0.1443(2) 0.0354(11) Uani 1 1 d . . . . .
C59 C 0.3922(4) 0.5036(5) 0.1326(2) 0.0407(12) Uani 1 1 d . . . . .
C60 C 0.4225(4) 0.4070(5) 0.0996(2) 0.0372(11) Uani 1 1 d . . . . .
C61 C 0.7970(4) 0.2832(4) 0.3863(2) 0.0351(11) Uani 1 1 d . . . . .
C62 C 0.9433(4) 0.6019(4) 0.4501(2) 0.0381(11) Uani 1 1 d . . . . .
C63 C 1.0968(4) 0.7870(4) 0.3325(3) 0.0395(12) Uani 1 1 d . . . . .
C64 C 0.7912(4) 0.1494(4) 0.2046(2) 0.0386(11) Uani 1 1 d . . . . .
C65 C 0.4192(4) 0.1222(4) 0.3465(2) 0.0368(11) Uani 1 1 d . . . . .
C66 C 0.7240(4) 0.7617(4) 0.4800(2) 0.0418(12) Uani 1 1 d . . . . .
C67 C 0.8905(5) 0.9464(4) 0.3560(3) 0.0449(13) Uani 1 1 d . . . . .
C68 C 1.0189(4) 0.6880(5) 0.1356(3) 0.0419(12) Uani 1 1 d . . . . .
C69 C 0.8590(4) 0.3498(4) 0.0626(2) 0.0382(11) Uani 1 1 d . . . . .
C70 C 0.2335(4) 0.0587(5) 0.1906(3) 0.0474(13) Uani 1 1 d . . . . .
C71 C 0.1898(4) 0.3554(5) 0.3129(3) 0.0433(12) Uani 1 1 d . . . . .
C72 C 0.4029(4) 0.6154(4) 0.4331(2) 0.0414(12) Uani 1 1 d . . . . .
C73 C 0.8274(5) 0.8500(5) 0.1403(3) 0.0463(13) Uani 1 1 d . . . . .
C74 C 0.1613(4) 0.2065(5) 0.1235(3) 0.0460(13) Uani 1 1 d . . . . .
C75 C 0.4383(5) 0.7765(5) 0.2686(3) 0.0440(13) Uani 1 1 d . . . . .
C76 C 0.2988(5) 0.5187(5) 0.0894(3) 0.0498(14) Uani 1 1 d . . . . .
C01 C 0.5354(9) 0.0581(8) -0.0452(5) 0.118(3) Uani 1 1 d D U . . .
C02 C 0.6006(10) 0.0176(8) -0.0099(5) 0.133(5) Uani 1 1 d D U . . .
H02 H 0.6774 0.0392 -0.0247 0.160 Uiso 1 1 calc R U . . .
C03 C 0.5914(11) -0.0430(11) 0.0391(6) 0.292(15) Uani 1 1 d . . . . .
H03 H 0.6431 -0.0653 0.0598 0.350 Uiso 1 1 calc R U . . .
C04 C 0.5422(19) 0.1279(18) -0.0936(9) 0.155(9) Uani 0.5 1 d D U P . .
H04A H 0.6035 0.2071 -0.0761 0.232 Uiso 0.5 1 calc R U P . .
H04B H 0.4645 0.1275 -0.1013 0.232 Uiso 0.5 1 calc R U P . .
H04C H 0.5632 0.0951 -0.1351 0.232 Uiso 0.5 1 calc R U P . .
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
C2 C1 C9 118.7(4) . . ?
C2 C1 C6 123.1(4) . . ?
C9 C1 C6 113.0(4) . . ?
C1 C2 C12 119.8(4) . . ?
C1 C2 C3 122.0(4) . . ?
C12 C2 C3 113.0(4) . . ?
C14 C3 C2 98.2(3) . . ?
C14 C3 C4 109.4(3) . . ?
C2 C3 C4 105.1(4) . . ?
C14 C3 C61 113.6(4) . . ?
C2 C3 C61 116.6(4) . . ?
C4 C3 C61 112.7(4) . . ?
C17 C4 C5 117.7(4) . . ?
C17 C4 C3 118.8(4) . . ?
C5 C4 C3 120.9(4) . . ?
C20 C5 C4 119.4(4) . . ?
C20 C5 C6 118.2(4) . . ?
C4 C5 C6 120.5(4) . . ?
C7 C6 C1 98.0(3) . . ?
C7 C6 C5 109.4(3) . . ?
C1 C6 C5 105.4(3) . . ?
C7 C6 C62 112.9(4) . . ?
C1 C6 C62 116.2(4) . . ?
C5 C6 C62 113.7(4) . . ?
C22 C7 C8 113.1(4) . . ?
C22 C7 C6 127.6(4) . . ?
C8 C7 C6 112.9(4) . . ?
C24 C8 C7 101.2(3) . . ?
C24 C8 C9 111.2(4) . . ?
C7 C8 C9 99.1(3) . . ?
C24 C8 C63 116.4(4) . . ?
C7 C8 C63 117.1(4) . . ?
C9 C8 C63 110.4(3) . . ?
C10 C9 C1 122.3(4) . . ?
C10 C9 C8 124.6(4) . . ?
C1 C9 C8 109.2(4) . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 C26 117.0(4) . . ?
C11 C10 C26 122.9(4) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C29 119.2(4) . . ?
C10 C11 C29 120.8(4) . . ?
C2 C12 C11 121.8(4) . . ?
C2 C12 C13 109.6(4) . . ?
C11 C12 C13 124.4(4) . . ?
C31 C13 C14 101.8(3) . . ?
C31 C13 C12 108.3(4) . . ?
C14 C13 C12 99.8(3) . . ?
C31 C13 C64 115.5(4) . . ?
C14 C13 C64 111.7(4) . . ?
C12 C13 C64 117.5(3) . . ?
C15 C14 C3 126.4(4) . . ?
C15 C14 C13 111.0(4) . . ?
C3 C14 C13 112.8(4) . . ?
C14 C15 C32 111.2(4) . . ?
C14 C15 C16 122.5(4) . . ?
C32 C15 C16 119.6(4) . . ?
C15 C16 C17 107.6(3) . . ?
C15 C16 C65 112.1(4) . . ?
C17 C16 C65 109.7(4) . . ?
C15 C16 C35 112.2(4) . . ?
C17 C16 C35 100.6(4) . . ?
C65 C16 C35 113.7(3) . . ?
C4 C17 C18 121.6(4) . . ?
C4 C17 C16 126.4(4) . . ?
C18 C17 C16 108.3(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 C36 124.5(4) . . ?
C17 C18 C36 107.5(4) . . ?
C18 C19 C20 117.8(4) . . ?
C18 C19 C39 122.3(4) . . ?
C20 C19 C39 114.7(4) . . ?
C19 C20 C5 122.1(4) . . ?
C19 C20 C21 109.2(4) . . ?
C5 C20 C21 125.6(4) . . ?
C22 C21 C20 109.6(3) . . ?
C22 C21 C66 109.6(4) . . ?
C20 C21 C66 110.8(4) . . ?
C22 C21 C40 111.8(4) . . ?
C20 C21 C40 99.8(4) . . ?
C66 C21 C40 114.7(4) . . ?
C7 C22 C21 120.1(4) . . ?
C7 C22 C23 111.5(4) . . ?
C21 C22 C23 125.4(4) . . ?
C42 C23 C22 108.9(4) . . ?
C42 C23 C24 108.9(4) . . ?
C22 C23 C24 100.0(4) . . ?
C42 C23 C67 110.4(4) . . ?
C22 C23 C67 111.8(4) . . ?
C24 C23 C67 116.4(4) . . ?
C25 C24 C8 120.4(4) . . ?
C25 C24 C23 124.3(4) . . ?
C8 C24 C23 108.9(4) . . ?
C24 C25 C44 122.1(4) . . ?
C24 C25 C26 123.6(4) . . ?
C44 C25 C26 110.8(4) . . ?
C27 C26 C10 107.1(4) . . ?
C27 C26 C25 100.4(3) . . ?
C10 C26 C25 110.6(4) . . ?
C27 C26 C68 112.9(4) . . ?
C10 C26 C68 113.3(4) . . ?
C25 C26 C68 111.7(4) . . ?
C28 C27 C45 119.3(4) . . ?
C28 C27 C26 123.5(4) . . ?
C45 C27 C26 111.9(4) . . ?
C27 C28 C48 120.1(4) . . ?
C27 C28 C29 123.3(4) . . ?
C48 C28 C29 110.6(4) . . ?
C28 C29 C11 108.7(4) . . ?
C28 C29 C30 100.5(4) . . ?
C11 C29 C30 109.1(4) . . ?
C28 C29 C69 110.3(4) . . ?
C11 C29 C69 114.3(4) . . ?
C30 C29 C69 113.0(4) . . ?
C31 C30 C49 118.4(4) . . ?
C31 C30 C29 123.9(4) . . ?
C49 C30 C29 108.7(4) . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 C13 121.9(4) . . ?
C32 C31 C13 108.7(4) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 C15 123.5(4) . . ?
C31 C32 C15 105.8(4) . . ?
C32 C33 C50 119.1(4) . . ?
C32 C33 C34 123.8(4) . . ?
C50 C33 C34 111.3(4) . . ?
C35 C34 C33 106.5(4) . . ?
C35 C34 C70 108.3(4) . . ?
C33 C34 C70 106.9(4) . . ?
C35 C34 C52 113.8(4) . . ?
C33 C34 C52 103.7(4) . . ?
C70 C34 C52 116.8(4) . . ?
C36 C35 C34 125.1(4) . . ?
C36 C35 C16 108.1(4) . . ?
C34 C35 C16 124.0(4) . . ?
C35 C36 C18 111.3(4) . . ?
C35 C36 C37 125.7(4) . . ?
C18 C36 C37 119.2(4) . . ?
C36 C37 C53 109.1(4) . . ?
C36 C37 C38 111.3(4) . . ?
C53 C37 C38 103.1(4) . . ?
C36 C37 C71 110.0(4) . . ?
C53 C37 C71 111.5(4) . . ?
C38 C37 C71 111.6(4) . . ?
C55 C38 C39 122.4(4) . . ?
C55 C38 C37 109.0(4) . . ?
C39 C38 C37 125.1(4) . . ?
C38 C39 C19 106.8(4) . . ?
C38 C39 C40 111.2(4) . . ?
C19 C39 C40 97.2(3) . . ?
C38 C39 C72 111.0(4) . . ?
C19 C39 C72 116.1(4) . . ?
C40 C39 C72 113.6(4) . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 C21 121.6(4) . . ?
C39 C40 C21 110.0(4) . . ?
C40 C41 C42 124.1(4) . . ?
C40 C41 C56 124.2(4) . . ?
C42 C41 C56 107.3(4) . . ?
C43 C42 C41 109.7(4) . . ?
C43 C42 C23 124.8(4) . . ?
C41 C42 C23 121.5(4) . . ?
C42 C43 C57 110.7(4) . . ?
C42 C43 C44 122.7(4) . . ?
C57 C43 C44 122.0(4) . . ?
C45 C44 C43 108.5(4) . . ?
C45 C44 C25 101.3(4) . . ?
C43 C44 C25 109.9(4) . . ?
C45 C44 C73 110.8(4) . . ?
C43 C44 C73 111.6(4) . . ?
C25 C44 C73 114.2(4) . . ?
C46 C45 C27 120.7(4) . . ?
C46 C45 C44 122.3(4) . . ?
C27 C45 C44 111.6(4) . . ?
C45 C46 C47 120.4(4) . . ?
C45 C46 C58 121.6(4) . . ?
C47 C46 C58 108.0(4) . . ?
C48 C47 C46 118.6(4) . . ?
C48 C47 C60 120.4(4) . . ?
C46 C47 C60 110.8(4) . . ?
C47 C48 C28 120.8(4) . . ?
C47 C48 C49 120.1(4) . . ?
C28 C48 C49 109.4(4) . . ?
C50 C49 C48 118.5(4) . . ?
C50 C49 C30 121.4(4) . . ?
C48 C49 C30 110.0(4) . . ?
C49 C50 C33 119.4(4) . . ?
C49 C50 C51 121.5(4) . . ?
C33 C50 C51 110.5(4) . . ?
C60 C51 C50 119.6(4) . . ?
C60 C51 C52 124.3(4) . . ?
C50 C51 C52 110.6(4) . . ?
C53 C52 C51 105.8(4) . . ?
C53 C52 C74 110.6(4) . . ?
C51 C52 C74 105.5(4) . . ?
C53 C52 C34 113.5(4) . . ?
C51 C52 C34 103.1(3) . . ?
C74 C52 C34 117.0(4) . . ?
C54 C53 C37 108.6(4) . . ?
C54 C53 C52 123.5(4) . . ?
C37 C53 C52 124.7(4) . . ?
C53 C54 C55 109.4(4) . . ?
C53 C54 C59 125.7(4) . . ?
C55 C54 C59 121.0(4) . . ?
C38 C55 C56 124.5(4) . . ?
C38 C55 C54 109.2(4) . . ?
C56 C55 C54 123.4(4) . . ?
C55 C56 C41 109.3(4) . . ?
C55 C56 C57 108.7(4) . . ?
C41 C56 C57 101.0(3) . . ?
C55 C56 C75 112.5(4) . . ?
C41 C56 C75 112.2(4) . . ?
C57 C56 C75 112.6(4) . . ?
C58 C57 C43 122.2(4) . . ?
C58 C57 C56 124.0(4) . . ?
C43 C57 C56 108.3(4) . . ?
C57 C58 C46 118.0(4) . . ?
C57 C58 C59 125.8(4) . . ?
C46 C58 C59 108.3(4) . . ?
C54 C59 C60 106.7(4) . . ?
C54 C59 C58 108.7(4) . . ?
C60 C59 C58 102.3(4) . . ?
C54 C59 C76 113.4(4) . . ?
C60 C59 C76 114.0(4) . . ?
C58 C59 C76 111.0(4) . . ?
C51 C60 C47 119.7(4) . . ?
C51 C60 C59 123.8(4) . . ?
C47 C60 C59 108.7(4) . . ?
F3 C61 F1 107.2(4) . . ?
F3 C61 F2 107.5(4) . . ?
F1 C61 F2 107.1(4) . . ?
F3 C61 C3 111.1(4) . . ?
F1 C61 C3 112.0(4) . . ?
F2 C61 C3 111.7(4) . . ?
F4 C62 F6 107.8(4) . . ?
F4 C62 F5 108.4(4) . . ?
F6 C62 F5 107.2(4) . . ?
F4 C62 C6 110.8(4) . . ?
F6 C62 C6 111.2(4) . . ?
F5 C62 C6 111.2(4) . . ?
F7 C63 F8 108.0(4) . . ?
F7 C63 F9 107.1(4) . . ?
F8 C63 F9 108.6(4) . . ?
F7 C63 C8 111.2(4) . . ?
F8 C63 C8 112.1(4) . . ?
F9 C63 C8 109.7(4) . . ?
F12 C64 F10 108.5(4) . . ?
F12 C64 F11 108.1(4) . . ?
F10 C64 F11 107.3(4) . . ?
F12 C64 C13 110.6(4) . . ?
F10 C64 C13 109.6(4) . . ?
F11 C64 C13 112.7(4) . . ?
F14 C65 F13 107.4(4) . . ?
F14 C65 F15 106.7(4) . . ?
F13 C65 F15 107.0(4) . . ?
F14 C65 C16 111.7(4) . . ?
F13 C65 C16 113.7(4) . . ?
F15 C65 C16 110.0(4) . . ?
F18 C66 F17 107.9(4) . . ?
F18 C66 F16 107.9(4) . . ?
F17 C66 F16 107.1(4) . . ?
F18 C66 C21 111.9(4) . . ?
F17 C66 C21 110.8(4) . . ?
F16 C66 C21 111.0(4) . . ?
F19 C67 F21 108.7(5) . . ?
F19 C67 F20 107.4(4) . . ?
F21 C67 F20 108.1(4) . . ?
F19 C67 C23 109.8(4) . . ?
F21 C67 C23 110.7(4) . . ?
F20 C67 C23 112.0(4) . . ?
F22 C68 F24 107.2(4) . . ?
F22 C68 F23 108.5(4) . . ?
F24 C68 F23 106.1(4) . . ?
F22 C68 C26 112.2(4) . . ?
F24 C68 C26 111.5(4) . . ?
F23 C68 C26 111.1(4) . . ?
F25 C69 F26 108.5(4) . . ?
F25 C69 F27 107.8(4) . . ?
F26 C69 F27 107.4(4) . . ?
F25 C69 C29 113.1(4) . . ?
F26 C69 C29 110.0(4) . . ?
F27 C69 C29 109.8(4) . . ?
F28 C70 F29 109.2(4) . . ?
F28 C70 F30 107.0(4) . . ?
F29 C70 F30 107.0(4) . . ?
F28 C70 C34 112.9(4) . . ?
F29 C70 C34 111.9(4) . . ?
F30 C70 C34 108.4(4) . . ?
F33 C71 F32 108.7(4) . . ?
F33 C71 F31 108.7(4) . . ?
F32 C71 F31 107.4(4) . . ?
F33 C71 C37 112.1(4) . . ?
F32 C71 C37 110.1(4) . . ?
F31 C71 C37 109.7(4) . . ?
F34 C72 F36 108.3(4) . . ?
F34 C72 F35 107.4(4) . . ?
F36 C72 F35 106.0(4) . . ?
F34 C72 C39 112.1(4) . . ?
F36 C72 C39 111.8(4) . . ?
F35 C72 C39 111.0(4) . . ?
F37 C73 F39 108.7(4) . . ?
F37 C73 F38 108.3(4) . . ?
F39 C73 F38 107.2(4) . . ?
F37 C73 C44 112.3(4) . . ?
F39 C73 C44 111.0(4) . . ?
F38 C73 C44 109.2(4) . . ?
F40 C74 F41 110.1(5) . . ?
F40 C74 F42 107.2(4) . . ?
F41 C74 F42 106.2(4) . . ?
F40 C74 C52 113.0(4) . . ?
F41 C74 C52 112.2(4) . . ?
F42 C74 C52 107.7(4) . . ?
F45 C75 F44 108.3(4) . . ?
F45 C75 F43 108.2(4) . . ?
F44 C75 F43 107.9(4) . . ?
F45 C75 C56 110.9(4) . . ?
F44 C75 C56 111.1(4) . . ?
F43 C75 C56 110.3(4) . . ?
F46 C76 F48 107.7(4) . . ?
F46 C76 F47 106.7(4) . . ?
F48 C76 F47 107.8(4) . . ?
F46 C76 C59 111.8(4) . . ?
F48 C76 C59 111.4(4) . . ?
F47 C76 C59 111.2(4) . . ?
C02 C01 C04 144.8(12) . . ?
C02 C01 C03 127.9(11) . 2_655 ?
C04 C01 C03 87.2(6) . 2_655 ?
C01 C02 C03 142.3(11) . . ?
C02 C03 C01 89.8(9) . 2_655 ?
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 C61 1.325(5) . ?
F2 C61 1.330(5) . ?
F3 C61 1.318(5) . ?
F4 C62 1.326(5) . ?
F5 C62 1.328(5) . ?
F6 C62 1.329(5) . ?
F7 C63 1.312(6) . ?
F8 C63 1.320(6) . ?
F9 C63 1.325(5) . ?
F10 C64 1.320(6) . ?
F11 C64 1.323(5) . ?
F12 C64 1.319(6) . ?
F13 C65 1.317(5) . ?
F14 C65 1.315(5) . ?
F15 C65 1.337(6) . ?
F16 C66 1.330(5) . ?
F17 C66 1.327(6) . ?
F18 C66 1.322(6) . ?
F19 C67 1.316(6) . ?
F20 C67 1.318(6) . ?
F21 C67 1.318(6) . ?
F22 C68 1.317(6) . ?
F23 C68 1.337(6) . ?
F24 C68 1.331(6) . ?
F25 C69 1.298(6) . ?
F26 C69 1.326(5) . ?
F27 C69 1.327(6) . ?
F28 C70 1.330(6) . ?
F29 C70 1.334(6) . ?
F30 C70 1.340(6) . ?
F31 C71 1.340(6) . ?
F32 C71 1.329(6) . ?
F33 C71 1.325(6) . ?
F34 C72 1.330(6) . ?
F35 C72 1.340(6) . ?
F36 C72 1.330(6) . ?
F37 C73 1.309(6) . ?
F38 C73 1.347(6) . ?
F39 C73 1.332(5) . ?
F40 C74 1.318(6) . ?
F41 C74 1.322(6) . ?
F42 C74 1.356(6) . ?
F43 C75 1.337(6) . ?
F44 C75 1.323(6) . ?
F45 C75 1.321(5) . ?
F46 C76 1.332(6) . ?
F47 C76 1.337(7) . ?
F48 C76 1.338(6) . ?
C1 C2 1.352(6) . ?
C1 C9 1.409(6) . ?
C1 C6 1.537(6) . ?
C2 C12 1.398(6) . ?
C2 C3 1.548(6) . ?
C3 C14 1.518(6) . ?
C3 C4 1.556(6) . ?
C3 C61 1.559(7) . ?
C4 C17 1.384(6) . ?
C4 C5 1.424(6) . ?
C5 C20 1.397(6) . ?
C5 C6 1.549(6) . ?
C6 C7 1.518(7) . ?
C6 C62 1.559(7) . ?
C7 C22 1.330(6) . ?
C7 C8 1.516(6) . ?
C8 C24 1.507(7) . ?
C8 C9 1.518(6) . ?
C8 C63 1.547(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.419(6) . ?
C10 C26 1.553(7) . ?
C11 C12 1.399(6) . ?
C11 C29 1.537(6) . ?
C12 C13 1.521(6) . ?
C13 C31 1.517(6) . ?
C13 C14 1.518(6) . ?
C13 C64 1.539(6) . ?
C14 C15 1.323(6) . ?
C15 C32 1.478(7) . ?
C15 C16 1.502(6) . ?
C16 C17 1.533(6) . ?
C16 C65 1.551(7) . ?
C16 C35 1.558(6) . ?
C17 C18 1.398(6) . ?
C18 C19 1.381(6) . ?
C18 C36 1.469(6) . ?
C19 C20 1.393(6) . ?
C19 C39 1.535(6) . ?
C20 C21 1.524(7) . ?
C21 C22 1.510(6) . ?
C21 C66 1.551(7) . ?
C21 C40 1.549(7) . ?
C22 C23 1.529(7) . ?
C23 C42 1.489(7) . ?
C23 C24 1.550(6) . ?
C23 C67 1.568(7) . ?
C24 C25 1.325(7) . ?
C25 C44 1.532(7) . ?
C25 C26 1.560(6) . ?
C26 C27 1.523(6) . ?
C26 C68 1.564(6) . ?
C27 C28 1.371(7) . ?
C27 C45 1.418(6) . ?
C28 C48 1.407(6) . ?
C28 C29 1.527(7) . ?
C29 C30 1.554(7) . ?
C29 C69 1.555(6) . ?
C30 C31 1.339(7) . ?
C30 C49 1.426(6) . ?
C31 C32 1.442(6) . ?
C32 C33 1.362(7) . ?
C33 C50 1.406(7) . ?
C33 C34 1.542(6) . ?
C34 C35 1.530(7) . ?
C34 C70 1.566(7) . ?
C34 C52 1.620(7) . ?
C35 C36 1.338(6) . ?
C36 C37 1.484(7) . ?
C37 C53 1.522(7) . ?
C37 C38 1.525(7) . ?
C37 C71 1.559(6) . ?
C38 C55 1.345(7) . ?
C38 C39 1.521(7) . ?
C39 C40 1.547(6) . ?
C39 C72 1.560(6) . ?
C40 C41 1.331(7) . ?
C41 C42 1.473(6) . ?
C41 C56 1.526(7) . ?
C42 C43 1.348(7) . ?
C43 C57 1.444(7) . ?
C43 C44 1.517(6) . ?
C44 C45 1.515(7) . ?
C44 C73 1.549(7) . ?
C45 C46 1.368(6) . ?
C46 C47 1.412(7) . ?
C46 C58 1.481(6) . ?
C47 C48 1.392(6) . ?
C47 C60 1.443(6) . ?
C48 C49 1.414(7) . ?
C49 C50 1.391(6) . ?
C50 C51 1.438(6) . ?
C51 C60 1.352(7) . ?
C51 C52 1.545(6) . ?
C52 C53 1.526(7) . ?
C52 C74 1.582(6) . ?
C53 C54 1.354(7) . ?
C54 C55 1.494(7) . ?
C54 C59 1.502(7) . ?
C55 C56 1.483(7) . ?
C56 C57 1.527(6) . ?
C56 C75 1.540(7) . ?
C57 C58 1.333(7) . ?
C58 C59 1.535(7) . ?
C59 C60 1.526(7) . ?
C59 C76 1.572(7) . ?
C01 C02 1.424(8) . ?
C01 C04 1.488(10) . ?
C01 C03 1.517(9) 2_655 ?
C02 C03 1.406(17) . ?
C03 C01 1.517(9) 2_655 ?
