#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:15:55 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248142.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_7248142
loop_
_publ_author_name
'Gracheva, Sofia V.'
'Tamm, Nadezhda B.'
'Lyssenko, Konstantin A.'
'Ioffe, Ilya N.'
'Lukonina, Natalia S.'
'Goryunkov, Alexey A.'
_publ_section_title
;
 Oxidative cage opening in the C₇₀ fullerene facilitated by
 preceding trifluoromethylation.
;
_journal_issue                   10
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8038
_journal_page_last               8042
_journal_paper_doi               10.1039/d3cp05480b
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C78 F24 O3, C7 H8'
_chemical_formula_sum            'C85 H8 F24 O3'
_chemical_formula_weight         1532.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-04 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3429(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2201(4)
_cell_length_b                   22.3582(8)
_cell_length_c                   21.7383(8)
_cell_measurement_reflns_used    5391
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.45
_cell_volume                     5346.8(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57312
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.079
_diffrn_reflns_theta_min         1.822
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.8129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       plate
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         15671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0953P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9166
_reflns_number_total             15671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp05480b2.cif
_cod_data_source_block           a_a_sq
_cod_depositor_comments
'Adding full bibliography for 7248142--7248143.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248142
_shelx_shelxl_version_number     2018/3
_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   0.931
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
O1 O 1.17650(18) 0.56663(9) 0.40908(11) 0.0260(5) Uani 1 1 d . . . . .
O2 O 1.10881(19) 0.55072(10) 0.28235(11) 0.0275(5) Uani 1 1 d . . . . .
O3 O 0.95823(17) 0.49344(8) 0.36306(9) 0.0197(4) Uani 1 1 d . . . . .
C1 C 1.0863(2) 0.59228(13) 0.41627(14) 0.0207(6) Uani 1 1 d . . . . .
C2 C 0.9884(2) 0.56445(12) 0.44589(14) 0.0191(6) Uani 1 1 d . . . . .
C3 C 0.9229(3) 0.51697(12) 0.41602(14) 0.0183(6) Uani 1 1 d . . . . .
C4 C 0.8662(3) 0.50313(12) 0.31085(14) 0.0197(6) Uani 1 1 d . . . . .
C5 C 0.8910(3) 0.54116(12) 0.26437(14) 0.0201(6) Uani 1 1 d . . . . .
C6 C 1.0099(3) 0.57425(13) 0.27624(15) 0.0225(6) Uani 1 1 d . . . . .
C7 C 0.9906(3) 0.64070(13) 0.27921(15) 0.0214(6) Uani 1 1 d . . . . .
C8 C 1.0275(2) 0.67952(13) 0.33333(14) 0.0213(6) Uani 1 1 d . . . . .
C9 C 1.0540(2) 0.65629(13) 0.39730(15) 0.0213(6) Uani 1 1 d . . . . .
C10 C 1.0221(2) 0.68850(12) 0.44516(14) 0.0202(6) Uani 1 1 d . . . . .
C11 C 0.9844(3) 0.66155(12) 0.50383(14) 0.0195(6) Uani 1 1 d . . . . .
C12 C 0.9406(2) 0.59794(12) 0.49127(14) 0.0191(6) Uani 1 1 d . . . . .
C13 C 0.8377(2) 0.57883(11) 0.51038(13) 0.0166(5) Uani 1 1 d . . . . .
C14 C 0.7722(2) 0.53003(11) 0.47841(13) 0.0160(5) Uani 1 1 d . . . . .
C15 C 0.8075(2) 0.50126(11) 0.42778(13) 0.0175(5) Uani 1 1 d . . . . .
C16 C 0.7153(3) 0.47992(11) 0.37584(13) 0.0171(5) Uani 1 1 d . . . . .
C17 C 0.7467(3) 0.48640(11) 0.31425(14) 0.0184(6) Uani 1 1 d . . . . .
C18 C 0.6554(3) 0.50250(11) 0.26282(13) 0.0173(5) Uani 1 1 d . . . . .
C19 C 0.6789(3) 0.54080(12) 0.21467(14) 0.0190(6) Uani 1 1 d . . . . .
C20 C 0.7943(3) 0.56264(12) 0.21769(14) 0.0194(6) Uani 1 1 d . . . . .
C21 C 0.8126(3) 0.62097(12) 0.18490(14) 0.0203(6) Uani 1 1 d . . . . .
C22 C 0.9046(2) 0.66101(12) 0.22886(14) 0.0196(6) Uani 1 1 d . . . . .
C23 C 0.8592(3) 0.71989(12) 0.22538(14) 0.0199(6) Uani 1 1 d . . . . .
C24 C 0.9030(3) 0.76004(12) 0.27219(14) 0.0217(6) Uani 1 1 d . . . . .
C25 C 0.9860(2) 0.73969(13) 0.32700(14) 0.0216(6) Uani 1 1 d . . . . .
C26 C 0.9599(3) 0.77356(12) 0.37867(15) 0.0231(6) Uani 1 1 d . . . . .
C27 C 0.9728(3) 0.74674(12) 0.43617(14) 0.0224(6) Uani 1 1 d . . . . .
C28 C 0.8823(3) 0.75448(12) 0.47465(14) 0.0203(6) Uani 1 1 d . . . . .
C29 C 0.8745(3) 0.70203(12) 0.50938(14) 0.0196(6) Uani 1 1 d . . . . .
C30 C 0.7615(3) 0.68276(12) 0.51971(13) 0.0191(6) Uani 1 1 d . . . . .
C31 C 0.7523(3) 0.61817(12) 0.54082(13) 0.0182(5) Uani 1 1 d . . . . .
C32 C 0.6294(2) 0.59142(12) 0.51131(13) 0.0172(5) Uani 1 1 d . . . . .
C33 C 0.6462(2) 0.53589(11) 0.48142(13) 0.0171(5) Uani 1 1 d . . . . .
C34 C 0.5583(2) 0.51276(11) 0.43425(13) 0.0163(5) Uani 1 1 d . . . . .
C35 C 0.5935(3) 0.48430(11) 0.38096(14) 0.0182(6) Uani 1 1 d . . . . .
C36 C 0.4999(3) 0.49881(12) 0.32653(14) 0.0189(6) Uani 1 1 d . . . . .
C37 C 0.5320(3) 0.50868(11) 0.26922(14) 0.0183(6) Uani 1 1 d . . . . .
C38 C 0.4776(2) 0.55556(12) 0.22875(13) 0.0183(5) Uani 1 1 d . . . . .
C39 C 0.5595(2) 0.57264(12) 0.18356(13) 0.0180(5) Uani 1 1 d . . . . .
C40 C 0.5816(2) 0.64039(12) 0.18484(13) 0.0176(5) Uani 1 1 d . . . . .
C41 C 0.6966(2) 0.65976(12) 0.17893(13) 0.0180(5) Uani 1 1 d . . . . .
C42 C 0.7328(3) 0.71895(13) 0.19591(13) 0.0199(6) Uani 1 1 d . . . . .
C43 C 0.6533(3) 0.75805(12) 0.21643(14) 0.0201(6) Uani 1 1 d . . . . .
C44 C 0.6977(3) 0.80202(12) 0.26396(14) 0.0219(6) Uani 1 1 d . . . . .
C45 C 0.8205(3) 0.80393(12) 0.29074(15) 0.0219(6) Uani 1 1 d . . . . .
C46 C 0.8561(3) 0.81222(12) 0.35678(15) 0.0232(6) Uani 1 1 d . . . . .
C47 C 0.7672(3) 0.81851(12) 0.39229(15) 0.0230(6) Uani 1 1 d . . . . .
C48 C 0.7794(3) 0.78833(12) 0.45156(14) 0.0220(6) Uani 1 1 d . . . . .
C49 C 0.6656(3) 0.76968(12) 0.46210(14) 0.0202(6) Uani 1 1 d . . . . .
C50 C 0.6547(3) 0.71752(12) 0.49529(14) 0.0194(6) Uani 1 1 d . . . . .
C51 C 0.5262(2) 0.69307(12) 0.49013(14) 0.0187(6) Uani 1 1 d . . . . .
C52 C 0.5283(3) 0.62426(12) 0.48959(13) 0.0175(5) Uani 1 1 d . . . . .
C53 C 0.4382(2) 0.60212(12) 0.43918(13) 0.0176(5) Uani 1 1 d . . . . .
C54 C 0.4497(2) 0.54631(12) 0.41305(13) 0.0171(5) Uani 1 1 d . . . . .
C55 C 0.4131(2) 0.53779(12) 0.34621(14) 0.0188(6) Uani 1 1 d . . . . .
C56 C 0.3676(2) 0.58547(12) 0.30790(14) 0.0177(5) Uani 1 1 d . . . . .
C57 C 0.3982(2) 0.59365(12) 0.24814(13) 0.0175(5) Uani 1 1 d . . . . .
C58 C 0.3853(2) 0.65945(12) 0.22871(13) 0.0186(6) Uani 1 1 d . . . . .
C59 C 0.4994(2) 0.68059(12) 0.20672(13) 0.0175(5) Uani 1 1 d . . . . .
C60 C 0.5365(2) 0.73896(12) 0.22201(14) 0.0186(6) Uani 1 1 d . . . . .
C61 C 0.4889(3) 0.77974(12) 0.26949(14) 0.0201(6) Uani 1 1 d . . . . .
C62 C 0.6056(3) 0.81087(11) 0.30091(14) 0.0205(6) Uani 1 1 d . . . . .
C63 C 0.6407(3) 0.81874(12) 0.36379(15) 0.0224(6) Uani 1 1 d . . . . .
C64 C 0.5655(3) 0.79769(12) 0.41069(14) 0.0206(6) Uani 1 1 d . . . . .
C65 C 0.4743(3) 0.74979(12) 0.38287(14) 0.0203(6) Uani 1 1 d . . . . .
C66 C 0.4522(2) 0.70498(12) 0.42295(14) 0.0185(6) Uani 1 1 d . . . . .
C67 C 0.3932(2) 0.65181(12) 0.39899(14) 0.0194(6) Uani 1 1 d . . . . .
C68 C 0.3584(2) 0.64352(12) 0.33485(14) 0.0186(6) Uani 1 1 d . . . . .
C69 C 0.3814(2) 0.68851(12) 0.29308(14) 0.0197(6) Uani 1 1 d . . . . .
C70 C 0.4379(2) 0.74117(12) 0.31624(14) 0.0195(6) Uani 1 1 d . . . . .
C71 C 1.0927(3) 0.66568(13) 0.55946(15) 0.0255(6) Uani 1 1 d . . . . .
C72 C 0.8590(3) 0.61189(14) 0.12346(15) 0.0256(6) Uani 1 1 d . . . . .
C73 C 0.7718(3) 0.61325(13) 0.61247(14) 0.0223(6) Uani 1 1 d . . . . .
C74 C 0.5023(3) 0.55021(13) 0.11816(15) 0.0244(6) Uani 1 1 d . . . . .
C75 C 0.4612(3) 0.71691(13) 0.54228(15) 0.0249(6) Uani 1 1 d . . . . .
C76 C 0.2666(3) 0.66839(13) 0.17842(15) 0.0237(6) Uani 1 1 d . . . . .
C77 C 0.3962(3) 0.82567(13) 0.23622(15) 0.0253(6) Uani 1 1 d . . . . .
C78 C 0.5062(3) 0.85158(13) 0.43678(16) 0.0267(7) Uani 1 1 d . . . . .
F1 F 1.12103(17) 0.72247(8) 0.57355(9) 0.0341(5) Uani 1 1 d . . . . .
F2 F 1.07346(17) 0.63825(9) 0.61080(9) 0.0342(5) Uani 1 1 d . . . . .
F3 F 1.19045(16) 0.63960(8) 0.54353(9) 0.0314(4) Uani 1 1 d . . . . .
F4 F 0.97027(17) 0.58811(9) 0.13619(9) 0.0349(5) Uani 1 1 d . . . . .
F5 F 0.79120(18) 0.57620(10) 0.08321(9) 0.0390(5) Uani 1 1 d . . . . .
F6 F 0.8683(2) 0.66410(9) 0.09537(10) 0.0414(5) Uani 1 1 d . . . . .
F7 F 0.78070(18) 0.55693(7) 0.63136(8) 0.0293(4) Uani 1 1 d . . . . .
F8 F 0.67641(18) 0.63684(8) 0.63238(9) 0.0322(4) Uani 1 1 d . . . . .
F9 F 0.86900(18) 0.64220(9) 0.64220(9) 0.0368(5) Uani 1 1 d . . . . .
F10 F 0.39673(17) 0.57755(9) 0.09719(9) 0.0344(5) Uani 1 1 d . . . . .
F11 F 0.57124(18) 0.55933(10) 0.07628(9) 0.0410(5) Uani 1 1 d . . . . .
F12 F 0.4793(2) 0.49199(8) 0.11923(9) 0.0393(5) Uani 1 1 d . . . . .
F13 F 0.34819(16) 0.73521(8) 0.51824(9) 0.0300(4) Uani 1 1 d . . . . .
F14 F 0.45084(18) 0.67423(8) 0.58385(9) 0.0318(4) Uani 1 1 d . . . . .
F15 F 0.52045(18) 0.76193(8) 0.57394(9) 0.0349(5) Uani 1 1 d . . . . .
F16 F 0.18210(15) 0.69814(9) 0.20178(9) 0.0321(4) Uani 1 1 d . . . . .
F17 F 0.28638(16) 0.69780(9) 0.12857(9) 0.0331(4) Uani 1 1 d . . . . .
F18 F 0.21663(17) 0.61634(8) 0.15820(9) 0.0351(5) Uani 1 1 d . . . . .
F19 F 0.44875(18) 0.86377(8) 0.20268(9) 0.0329(4) Uani 1 1 d . . . . .
F20 F 0.3483(2) 0.85804(9) 0.27642(10) 0.0436(5) Uani 1 1 d . . . . .
F21 F 0.30496(18) 0.80014(8) 0.19722(10) 0.0403(5) Uani 1 1 d . . . . .
F22 F 0.58982(19) 0.89087(8) 0.46244(10) 0.0351(5) Uani 1 1 d . . . . .
F23 F 0.42900(19) 0.87953(8) 0.39180(10) 0.0384(5) Uani 1 1 d . . . . .
F24 F 0.4442(2) 0.83579(8) 0.48022(10) 0.0417(5) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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
C3 O3 C4 109.2(2) . . ?
O1 C1 C9 125.4(3) . . ?
O1 C1 C2 124.1(3) . . ?
C9 C1 C2 110.5(2) . . ?
C3 C2 C12 119.5(3) . . ?
C3 C2 C1 118.8(3) . . ?
C12 C2 C1 118.9(2) . . ?
C2 C3 O3 117.9(2) . . ?
C2 C3 C15 121.9(3) . . ?
O3 C3 C15 118.4(2) . . ?
O3 C4 C5 117.8(2) . . ?
O3 C4 C17 118.5(3) . . ?
C5 C4 C17 121.9(3) . . ?
C4 C5 C20 119.6(3) . . ?
C4 C5 C6 118.3(3) . . ?
C20 C5 C6 119.0(2) . . ?
O2 C6 C5 124.6(3) . . ?
O2 C6 C7 124.1(3) . . ?
C5 C6 C7 111.3(2) . . ?
C22 C7 C8 119.1(3) . . ?
C22 C7 C6 111.9(3) . . ?
C8 C7 C6 127.1(3) . . ?
C25 C8 C7 116.8(3) . . ?
C25 C8 C9 115.5(3) . . ?
C7 C8 C9 122.0(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 C1 112.0(3) . . ?
C8 C9 C1 126.1(3) . . ?
C9 C10 C27 122.2(3) . . ?
C9 C10 C11 125.3(3) . . ?
C27 C10 C11 108.1(3) . . ?
C12 C11 C10 110.5(2) . . ?
C12 C11 C71 112.1(2) . . ?
C10 C11 C71 108.9(2) . . ?
C12 C11 C29 109.1(2) . . ?
C10 C11 C29 100.8(2) . . ?
C71 C11 C29 114.8(2) . . ?
C13 C12 C2 120.0(3) . . ?
C13 C12 C11 120.1(3) . . ?
C2 C12 C11 117.8(3) . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 C31 125.7(2) . . ?
C14 C13 C31 110.1(2) . . ?
C15 C14 C13 122.7(3) . . ?
C15 C14 C33 120.8(2) . . ?
C13 C14 C33 109.1(2) . . ?
C14 C15 C3 116.1(2) . . ?
C14 C15 C16 119.6(2) . . ?
C3 C15 C16 118.6(3) . . ?
C35 C16 C15 118.2(3) . . ?
C35 C16 C17 118.9(3) . . ?
C15 C16 C17 114.7(2) . . ?
C4 C17 C18 116.3(3) . . ?
C4 C17 C16 118.6(3) . . ?
C18 C17 C16 119.1(2) . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 C37 121.1(3) . . ?
C19 C18 C37 109.9(2) . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 C39 125.7(2) . . ?
C18 C19 C39 109.2(2) . . ?
C19 C20 C5 119.7(3) . . ?
C19 C20 C21 119.7(2) . . ?
C5 C20 C21 118.2(2) . . ?
C20 C21 C72 113.2(2) . . ?
C20 C21 C41 109.3(2) . . ?
C72 C21 C41 115.1(2) . . ?
C20 C21 C22 110.0(2) . . ?
C72 C21 C22 108.3(2) . . ?
C41 C21 C22 100.1(2) . . ?
C7 C22 C23 122.5(3) . . ?
C7 C22 C21 125.1(2) . . ?
C23 C22 C21 108.5(2) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 C42 121.2(3) . . ?
C22 C23 C42 109.0(3) . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 C45 119.4(3) . . ?
C25 C24 C45 109.1(3) . . ?
C8 C25 C24 121.8(3) . . ?
C8 C25 C26 122.6(3) . . ?
C24 C25 C26 106.5(3) . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 C46 119.6(3) . . ?
C25 C26 C46 109.4(3) . . ?
C26 C27 C10 119.9(3) . . ?
C26 C27 C28 121.0(3) . . ?
C10 C27 C28 109.3(3) . . ?
C48 C28 C29 120.9(3) . . ?
C48 C28 C27 118.9(3) . . ?
C29 C28 C27 109.6(3) . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 C11 126.3(2) . . ?
C28 C29 C11 108.1(2) . . ?
C29 C30 C50 119.3(2) . . ?
C29 C30 C31 117.2(2) . . ?
C50 C30 C31 121.5(2) . . ?
C32 C31 C30 110.7(2) . . ?
C32 C31 C73 109.6(2) . . ?
C30 C31 C73 111.7(2) . . ?
C32 C31 C13 100.5(2) . . ?
C30 C31 C13 109.0(2) . . ?
C73 C31 C13 114.7(2) . . ?
C52 C32 C33 119.2(3) . . ?
C52 C32 C31 124.0(2) . . ?
C33 C32 C31 110.0(2) . . ?
C34 C33 C32 121.6(2) . . ?
C34 C33 C14 120.0(3) . . ?
C32 C33 C14 108.6(2) . . ?
C33 C34 C54 119.0(2) . . ?
C33 C34 C35 119.6(3) . . ?
C54 C34 C35 108.9(2) . . ?
C16 C35 C34 121.5(3) . . ?
C16 C35 C36 120.8(3) . . ?
C34 C35 C36 106.6(2) . . ?
C37 C36 C55 119.0(2) . . ?
C37 C36 C35 119.6(3) . . ?
C55 C36 C35 108.5(3) . . ?
C36 C37 C38 121.2(3) . . ?
C36 C37 C18 120.2(3) . . ?
C38 C37 C18 108.5(2) . . ?
C57 C38 C37 119.8(3) . . ?
C57 C38 C39 124.1(2) . . ?
C37 C38 C39 110.1(2) . . ?
C74 C39 C38 108.8(2) . . ?
C74 C39 C40 112.2(2) . . ?
C38 C39 C40 110.6(2) . . ?
C74 C39 C19 115.2(2) . . ?
C38 C39 C19 100.6(2) . . ?
C40 C39 C19 108.9(2) . . ?
C41 C40 C59 120.3(2) . . ?
C41 C40 C39 117.0(2) . . ?
C59 C40 C39 120.9(2) . . ?
C40 C41 C42 119.5(3) . . ?
C40 C41 C21 126.7(2) . . ?
C42 C41 C21 108.0(2) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 C23 119.3(3) . . ?
C41 C42 C23 109.8(2) . . ?
C42 C43 C60 120.4(3) . . ?
C42 C43 C44 120.5(3) . . ?
C60 C43 C44 110.0(3) . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 C62 121.6(3) . . ?
C43 C44 C62 108.0(3) . . ?
C44 C45 C46 119.0(3) . . ?
C44 C45 C24 119.7(3) . . ?
C46 C45 C24 107.4(3) . . ?
C47 C46 C45 119.0(3) . . ?
C47 C46 C26 119.8(3) . . ?
C45 C46 C26 107.5(3) . . ?
C46 C47 C63 121.4(3) . . ?
C46 C47 C48 120.0(3) . . ?
C63 C47 C48 107.5(3) . . ?
C28 C48 C49 119.8(3) . . ?
C28 C48 C47 120.4(3) . . ?
C49 C48 C47 110.9(3) . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 C64 126.0(3) . . ?
C48 C49 C64 108.3(2) . . ?
C49 C50 C30 119.6(3) . . ?
C49 C50 C51 116.1(3) . . ?
C30 C50 C51 122.7(2) . . ?
C50 C51 C52 110.0(2) . . ?
C50 C51 C66 109.3(2) . . ?
C52 C51 C66 99.8(2) . . ?
C50 C51 C75 113.3(2) . . ?
C52 C51 C75 111.0(2) . . ?
C66 C51 C75 112.6(2) . . ?
C32 C52 C53 119.9(2) . . ?
C32 C52 C51 123.5(2) . . ?
C53 C52 C51 110.1(2) . . ?
C54 C53 C52 121.2(2) . . ?
C54 C53 C67 119.6(3) . . ?
C52 C53 C67 108.0(2) . . ?
C53 C54 C34 118.8(2) . . ?
C53 C54 C55 120.0(2) . . ?
C34 C54 C55 108.2(2) . . ?
C56 C55 C36 118.7(3) . . ?
C56 C55 C54 120.1(3) . . ?
C36 C55 C54 107.8(2) . . ?
C55 C56 C57 121.5(3) . . ?
C55 C56 C68 119.8(3) . . ?
C57 C56 C68 107.8(2) . . ?
C38 C57 C56 119.7(3) . . ?
C38 C57 C58 123.3(3) . . ?
C56 C57 C58 110.5(2) . . ?
C59 C58 C57 110.2(2) . . ?
C59 C58 C69 109.1(2) . . ?
C57 C58 C69 99.9(2) . . ?
C59 C58 C76 113.2(2) . . ?
C57 C58 C76 109.7(2) . . ?
C69 C58 C76 114.0(2) . . ?
C60 C59 C40 119.0(2) . . ?
C60 C59 C58 116.5(2) . . ?
C40 C59 C58 122.9(2) . . ?
C59 C60 C43 120.3(3) . . ?
C59 C60 C61 125.8(3) . . ?
C43 C60 C61 109.2(2) . . ?
C62 C61 C70 111.2(2) . . ?
C62 C61 C77 110.4(2) . . ?
C70 C61 C77 112.6(2) . . ?
C62 C61 C60 100.9(2) . . ?
C70 C61 C60 109.5(2) . . ?
C77 C61 C60 111.7(2) . . ?
C63 C62 C44 118.8(3) . . ?
C63 C62 C61 124.4(3) . . ?
C44 C62 C61 109.6(3) . . ?
C62 C63 C47 120.1(3) . . ?
C62 C63 C64 123.1(3) . . ?
C47 C63 C64 110.0(3) . . ?
C63 C64 C65 111.7(2) . . ?
C63 C64 C78 110.0(2) . . ?
C65 C64 C78 113.0(2) . . ?
C63 C64 C49 101.0(2) . . ?
C65 C64 C49 109.7(2) . . ?
C78 C64 C49 110.8(2) . . ?
C66 C65 C70 119.2(3) . . ?
C66 C65 C64 116.7(3) . . ?
C70 C65 C64 122.0(3) . . ?
C65 C66 C67 120.5(3) . . ?
C65 C66 C51 126.0(3) . . ?
C67 C66 C51 109.1(2) . . ?
C68 C67 C66 120.3(3) . . ?
C68 C67 C53 120.2(3) . . ?
C66 C67 C53 110.1(3) . . ?
C67 C68 C69 120.1(3) . . ?
C67 C68 C56 120.2(3) . . ?
C69 C68 C56 110.2(3) . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 C58 126.3(3) . . ?
C68 C69 C58 108.8(2) . . ?
C69 C70 C65 119.9(3) . . ?
C69 C70 C61 116.3(3) . . ?
C65 C70 C61 121.7(2) . . ?
F2 C71 F1 108.6(3) . . ?
F2 C71 F3 107.0(2) . . ?
F1 C71 F3 107.7(2) . . ?
F2 C71 C11 113.5(2) . . ?
F1 C71 C11 110.7(2) . . ?
F3 C71 C11 109.2(3) . . ?
F5 C72 F6 108.4(3) . . ?
F5 C72 F4 107.0(3) . . ?
F6 C72 F4 106.9(2) . . ?
F5 C72 C21 114.1(2) . . ?
F6 C72 C21 110.7(2) . . ?
F4 C72 C21 109.6(3) . . ?
F9 C73 F7 108.0(2) . . ?
F9 C73 F8 106.5(2) . . ?
F7 C73 F8 106.9(2) . . ?
F9 C73 C31 113.6(2) . . ?
F7 C73 C31 111.8(2) . . ?
F8 C73 C31 109.7(2) . . ?
F11 C74 F12 107.8(3) . . ?
F11 C74 F10 107.2(3) . . ?
F12 C74 F10 107.1(2) . . ?
F11 C74 C39 113.3(3) . . ?
F12 C74 C39 110.7(2) . . ?
F10 C74 C39 110.6(2) . . ?
F15 C75 F13 108.1(2) . . ?
F15 C75 F14 107.1(3) . . ?
F13 C75 F14 106.3(2) . . ?
F15 C75 C51 112.3(2) . . ?
F13 C75 C51 111.4(3) . . ?
F14 C75 C51 111.3(2) . . ?
F17 C76 F18 107.0(3) . . ?
F17 C76 F16 108.0(2) . . ?
F18 C76 F16 106.1(2) . . ?
F17 C76 C58 112.3(2) . . ?
F18 C76 C58 111.5(2) . . ?
F16 C76 C58 111.6(3) . . ?
F21 C77 F20 107.1(3) . . ?
F21 C77 F19 107.2(3) . . ?
F20 C77 F19 107.0(2) . . ?
F21 C77 C61 112.3(2) . . ?
F20 C77 C61 112.2(3) . . ?
F19 C77 C61 110.7(2) . . ?
F23 C78 F24 107.0(3) . . ?
F23 C78 F22 107.6(2) . . ?
F24 C78 F22 107.7(3) . . ?
F23 C78 C64 111.4(3) . . ?
F24 C78 C64 112.3(2) . . ?
F22 C78 C64 110.6(3) . . ?
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
O1 C1 1.199(3) . ?
O2 C6 1.211(3) . ?
O3 C3 1.392(3) . ?
O3 C4 1.393(3) . ?
C1 C9 1.514(4) . ?
C1 C2 1.512(4) . ?
C2 C3 1.379(4) . ?
C2 C12 1.425(4) . ?
C3 C15 1.412(4) . ?
C4 C5 1.390(4) . ?
C4 C17 1.409(4) . ?
C5 C20 1.416(4) . ?
C5 C6 1.504(4) . ?
C6 C7 1.505(4) . ?
C7 C22 1.386(4) . ?
C7 C8 1.455(4) . ?
C8 C25 1.422(4) . ?
C8 C9 1.459(4) . ?
C9 C10 1.370(4) . ?
C10 C27 1.413(4) . ?
C10 C11 1.543(4) . ?
C11 C12 1.512(4) . ?
C11 C71 1.540(4) . ?
C11 C29 1.553(4) . ?
C12 C13 1.370(4) . ?
C13 C14 1.419(4) . ?
C13 C31 1.543(4) . ?
C14 C15 1.398(4) . ?
C14 C33 1.434(4) . ?
C15 C16 1.454(4) . ?
C16 C35 1.396(4) . ?
C16 C17 1.457(4) . ?
C17 C18 1.406(4) . ?
C18 C19 1.417(4) . ?
C18 C37 1.425(4) . ?
C19 C20 1.372(4) . ?
C19 C39 1.550(4) . ?
C20 C21 1.519(4) . ?
C21 C72 1.540(4) . ?
C21 C41 1.548(4) . ?
C21 C22 1.547(4) . ?
C22 C23 1.408(4) . ?
C23 C24 1.373(4) . ?
C23 C42 1.437(4) . ?
C24 C25 1.434(4) . ?
C24 C45 1.459(4) . ?
C25 C26 1.432(4) . ?
C26 C27 1.368(4) . ?
C26 C46 1.453(4) . ?
C27 C28 1.448(4) . ?
C28 C48 1.389(4) . ?
C28 C29 1.407(4) . ?
C29 C30 1.399(4) . ?
C30 C50 1.439(4) . ?
C30 C31 1.525(4) . ?
C31 C32 1.524(4) . ?
C31 C73 1.533(4) . ?
C32 C52 1.355(4) . ?
C32 C33 1.431(4) . ?
C33 C34 1.376(4) . ?
C34 C54 1.428(4) . ?
C34 C35 1.443(4) . ?
C35 C36 1.456(4) . ?
C36 C37 1.381(4) . ?
C36 C55 1.433(4) . ?
C37 C38 1.426(4) . ?
C38 C57 1.358(4) . ?
C38 C39 1.521(4) . ?
C39 C74 1.525(4) . ?
C39 C40 1.534(4) . ?
C40 C41 1.391(4) . ?
C40 C59 1.434(4) . ?
C41 C42 1.412(4) . ?
C42 C43 1.384(4) . ?
C43 C60 1.406(4) . ?
C43 C44 1.442(4) . ?
C44 C45 1.387(4) . ?
C44 C62 1.441(4) . ?
C45 C46 1.425(4) . ?
C46 C47 1.384(4) . ?
C47 C63 1.432(4) . ?
C47 C48 1.437(4) . ?
C48 C49 1.405(4) . ?
C49 C50 1.389(4) . ?
C49 C64 1.551(4) . ?
C50 C51 1.526(4) . ?
C51 C52 1.539(4) . ?
C51 C66 1.554(4) . ?
C51 C75 1.557(4) . ?
C52 C53 1.426(4) . ?
C53 C54 1.388(4) . ?
C53 C67 1.442(4) . ?
C54 C55 1.443(4) . ?
C55 C56 1.387(4) . ?
C56 C57 1.419(4) . ?
C56 C68 1.436(4) . ?
C57 C58 1.529(4) . ?
C58 C59 1.526(4) . ?
C58 C69 1.551(4) . ?
C58 C76 1.561(4) . ?
C59 C60 1.390(4) . ?
C60 C61 1.549(4) . ?
C61 C62 1.522(4) . ?
C61 C70 1.527(4) . ?
C61 C77 1.537(4) . ?
C62 C63 1.357(4) . ?
C63 C64 1.520(4) . ?
C64 C65 1.522(4) . ?
C64 C78 1.538(4) . ?
C65 C66 1.382(4) . ?
C65 C70 1.439(4) . ?
C66 C67 1.409(4) . ?
C67 C68 1.385(4) . ?
C68 C69 1.412(4) . ?
C69 C70 1.384(4) . ?
C71 F2 1.328(4) . ?
C71 F1 1.330(3) . ?
C71 F3 1.346(4) . ?
C72 F5 1.311(4) . ?
C72 F6 1.331(3) . ?
C72 F4 1.335(3) . ?
C73 F9 1.323(3) . ?
C73 F7 1.322(3) . ?
C73 F8 1.339(3) . ?
C74 F11 1.322(4) . ?
C74 F12 1.328(3) . ?
C74 F10 1.331(3) . ?
C75 F15 1.323(4) . ?
C75 F13 1.337(3) . ?
C75 F14 1.335(3) . ?
C76 F17 1.323(3) . ?
C76 F18 1.329(3) . ?
C76 F16 1.338(3) . ?
C77 F21 1.323(4) . ?
C77 F20 1.327(4) . ?
C77 F19 1.332(3) . ?
C78 F23 1.328(4) . ?
C78 F24 1.326(4) . ?
C78 F22 1.326(4) . ?
