#------------------------------------------------------------------------------
#$Date: 2024-04-05 03:15:55 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248143.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_7248143
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         'C77 F24 O2.21, C7 H8'
_chemical_formula_sum            'C84 H8 F24 O2.21'
_chemical_formula_weight         1508.22
_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'
_atom_sites_solution_hydrogens   geom
_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                 99.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2976(7)
_cell_length_b                   18.2848(7)
_cell_length_c                   14.2099(5)
_cell_measurement_reflns_used    4531
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.53
_cell_volume                     5207.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1436
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.830
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.8311
_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    1.924
_exptl_crystal_description       block
_exptl_crystal_F_000             2983
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         9679
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0831P)²+3.2988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5048
_reflns_number_total             9679
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp05480b2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7248142--7248143.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248143
_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   0.946
_shelx_estimated_absorpt_t_max   0.964
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
F1 F 0.06807(19) 0.2448(2) 0.8449(3) 0.0547(11) Uani 1 1 d D . . . .
F2 F 0.1078(2) 0.18250(19) 0.7400(3) 0.0649(12) Uani 1 1 d D . . . .
F3 F 0.0272(2) 0.2579(2) 0.6966(3) 0.0687(13) Uani 1 1 d D . . . .
F4 F 0.06204(18) 0.4626(2) 0.9902(3) 0.0545(10) Uani 1 1 d . . . . .
F5 F 0.03867(18) 0.3631(2) 0.9169(2) 0.0527(10) Uani 1 1 d . . . . .
F6 F 0.11170(19) 0.3650(2) 1.0434(3) 0.0651(12) Uani 1 1 d . . . . .
F7 F 0.1021(3) 0.6950(3) 0.8802(4) 0.0373(12) Uani 0.830(10) 1 d . . P A 1
F8 F 0.0304(3) 0.6123(3) 0.8331(5) 0.0544(17) Uani 0.830(10) 1 d . . P A 1
F9 F 0.0854(3) 0.6085(3) 0.9734(4) 0.061(2) Uani 0.830(10) 1 d . . P A 1
F7' F 0.0532(12) 0.5804(12) 0.924(2) 0.0373(12) Uani 0.170(10) 1 d . . P A 2
F8' F 0.0350(14) 0.6288(17) 0.784(2) 0.0544(17) Uani 0.170(10) 1 d . . P A 2
F9' F 0.102(2) 0.674(3) 0.909(3) 0.061(2) Uani 0.170(10) 1 d . . P A 2
F10 F 0.0656(2) 0.6936(3) 0.6880(4) 0.0521(15) Uani 0.865(9) 1 d D . P B 1
F11 F 0.0287(3) 0.6359(4) 0.5592(4) 0.0656(18) Uani 0.865(9) 1 d D . P B 1
F12 F 0.1051(3) 0.7165(3) 0.5619(5) 0.074(2) Uani 0.865(9) 1 d D . P B 1
F11' F 0.0796(15) 0.675(2) 0.502(2) 0.0656(18) Uani 0.135(9) 1 d D . P B 2
F12' F 0.0774(18) 0.7107(18) 0.643(3) 0.074(2) Uani 0.135(9) 1 d D . P B 2
F10' F 0.017(2) 0.623(2) 0.587(3) 0.0521(15) Uani 0.135(9) 1 d D . P B 2
F13 F 0.47525(19) 0.27304(19) 0.5510(3) 0.0559(11) Uani 1 1 d . . . . .
F14 F 0.47606(19) 0.3660(2) 0.4585(2) 0.0566(11) Uani 1 1 d . . . . .
F15 F 0.54056(19) 0.3628(2) 0.5929(3) 0.0560(11) Uani 1 1 d . . . . .
F16 F 0.3067(2) 0.70594(19) 0.4460(3) 0.0618(12) Uani 1 1 d . . . . .
F17 F 0.2089(2) 0.7286(2) 0.4729(3) 0.0683(13) Uani 1 1 d . . . . .
F18 F 0.2934(2) 0.7640(2) 0.5718(3) 0.0671(13) Uani 1 1 d . . . . .
F19 F 0.56333(16) 0.4925(2) 0.6455(2) 0.0530(11) Uani 1 1 d . . . . .
F20 F 0.58583(17) 0.4733(2) 0.7953(2) 0.0586(11) Uani 1 1 d . . . . .
F21 F 0.56442(18) 0.5810(2) 0.7423(3) 0.0669(12) Uani 1 1 d . . . . .
F22 F 0.4188(2) 0.72899(19) 0.6131(3) 0.0578(11) Uani 1 1 d . . . . .
F23 F 0.4091(2) 0.7630(2) 0.7538(3) 0.0711(14) Uani 1 1 d . . . . .
F24 F 0.4924(2) 0.6987(2) 0.7277(3) 0.0667(12) Uani 1 1 d . . . . .
O1 O 0.2685(3) 0.1621(3) 0.7228(4) 0.0555(17) Uani 0.743(6) 1 d D . P . .
O1' O 0.3596(9) 0.1953(2) 0.6681(13) 0.0555(17) Uani 0.257(6) 1 d D . P . .
O4 O 0.4075(11) 0.3855(12) 1.0623(12) 0.049(6) Uani 0.2067 1 d . . P . .
O11 O 0.2516(3) 0.2257(3) 0.7217(4) 0.0455(16) Uani 0.257(6) 1 d . . P . .
O29 O 0.3559(2) 0.2614(2) 0.6683(3) 0.0400(12) Uani 0.743(6) 1 d . . P . .
C1 C 0.1338(3) 0.3082(3) 0.7459(4) 0.0341(15) Uani 1 1 d . . . . .
C2 C 0.1933(3) 0.3056(3) 0.8250(4) 0.0299(14) Uani 1 1 d . . . . .
C3 C 0.1935(3) 0.3537(3) 0.9012(4) 0.0267(13) Uani 1 1 d . . . . .
C4 C 0.1443(3) 0.4170(3) 0.9059(4) 0.0270(13) Uani 1 1 d . . . . .
C5 C 0.1163(3) 0.4406(3) 0.8034(3) 0.0238(12) Uani 1 1 d . . . . .
C6 C 0.1066(3) 0.3871(3) 0.7345(4) 0.0266(13) Uani 1 1 d . . . . .
C7 C 0.0969(3) 0.4057(3) 0.6378(4) 0.0298(14) Uani 1 1 d . . . . .
C8 C 0.1269(3) 0.3518(3) 0.5842(4) 0.0334(15) Uani 1 1 d . . . . .
C9 C 0.1566(3) 0.2986(3) 0.6476(4) 0.0341(15) Uani 1 1 d . . . . .
C10 C 0.2162(3) 0.2660(3) 0.6385(4) 0.0372(16) Uani 1 1 d . . . . .
C11 C 0.2516(3) 0.2257(3) 0.7217(4) 0.0455(16) Uani 0.743(6) 1 d D . P . .
C12 C 0.2538(3) 0.2719(3) 0.8089(4) 0.0333(15) Uani 1 1 d . . . . .
C13 C 0.3144(3) 0.2926(3) 0.8615(4) 0.0322(14) Uani 1 1 d . . . . .
C14 C 0.3134(3) 0.3377(3) 0.9431(4) 0.0314(14) Uani 1 1 d . . . . .
C15 C 0.2541(3) 0.3678(3) 0.9628(4) 0.0276(13) Uani 1 1 d . . . . .
C16 C 0.2522(3) 0.4406(3) 1.0002(3) 0.0280(13) Uani 1 1 d . . . . .
C17 C 0.1921(3) 0.4740(3) 0.9572(3) 0.0256(13) Uani 1 1 d . . . . .
C18 C 0.1916(3) 0.5454(3) 0.9307(4) 0.0280(13) Uani 1 1 d . . . . .
C19 C 0.1445(3) 0.5758(3) 0.8461(4) 0.0279(13) Uani 1 1 d . . . . .
C20 C 0.1177(3) 0.5168(3) 0.7754(4) 0.0259(13) Uani 1 1 d . . . . .
C21 C 0.1078(3) 0.5339(3) 0.6799(4) 0.0271(13) Uani 1 1 d . . . . .
C22 C 0.0976(3) 0.4794(3) 0.6103(4) 0.0306(14) Uani 1 1 d . . . . .
C23 C 0.1257(3) 0.5002(3) 0.5267(4) 0.0323(14) Uani 1 1 d . . . . .
C24 C 0.1537(3) 0.4474(4) 0.4750(4) 0.0342(15) Uani 1 1 d . . . . .
C25 C 0.1558(3) 0.3720(3) 0.5050(4) 0.0336(15) Uani 1 1 d . . . . .
C26 C 0.2189(3) 0.3411(3) 0.4950(4) 0.0315(14) Uani 1 1 d . . . . .
C27 C 0.2519(3) 0.2924(3) 0.5637(4) 0.0384(16) Uani 1 1 d . . . . .
C28 C 0.3229(3) 0.2960(3) 0.5844(4) 0.0339(15) Uani 1 1 d . . . . .
C29 C 0.3559(2) 0.2614(2) 0.6683(3) 0.0400(12) Uani 0.257(6) 1 d D . P . .
C30 C 0.3925(3) 0.3090(3) 0.7345(4) 0.0362(15) Uani 1 1 d . . . . .
C31 C 0.3796(3) 0.3092(3) 0.8281(4) 0.0358(15) Uani 1 1 d . . . . .
C32 C 0.4133(3) 0.3611(4) 0.8918(4) 0.0355(15) Uani 1 1 d . . . . .
C33 C 0.3741(3) 0.3774(4) 0.9656(4) 0.0372(16) Uani 1 1 d . . . . .
C34 C 0.3741(3) 0.4479(4) 1.0044(4) 0.0359(15) Uani 1 1 d . . . . .
C35 C 0.3112(3) 0.4801(4) 1.0204(3) 0.0356(16) Uani 1 1 d . . . . .
C36 C 0.3107(3) 0.5557(3) 0.9929(4) 0.0332(15) Uani 1 1 d . . . . .
C37 C 0.2521(3) 0.5863(3) 0.9467(4) 0.0291(14) Uani 1 1 d . . . . .
C38 C 0.2533(3) 0.6326(3) 0.8653(4) 0.0339(15) Uani 1 1 d . . . . .
C39 C 0.1946(3) 0.6239(3) 0.7995(4) 0.0288(13) Uani 1 1 d . . . . .
C40 C 0.1962(3) 0.6308(3) 0.7033(4) 0.0285(13) Uani 1 1 d . . . . .
C41 C 0.1355(3) 0.6031(3) 0.6358(4) 0.0315(14) Uani 1 1 d . . . . .
C42 C 0.1560(3) 0.5700(3) 0.5458(4) 0.0310(14) Uani 1 1 d . . . . .
C43 C 0.2154(3) 0.5849(3) 0.5144(4) 0.0306(14) Uani 1 1 d . . . . .
C44 C 0.2455(3) 0.5298(3) 0.4651(3) 0.0297(14) Uani 1 1 d . . . . .
C45 C 0.2157(3) 0.4624(3) 0.4430(3) 0.0308(14) Uani 1 1 d . . . . .
C46 C 0.2553(3) 0.3976(3) 0.4543(3) 0.0316(14) Uani 1 1 d . . . . .
C47 C 0.3237(3) 0.4019(3) 0.4823(3) 0.0278(13) Uani 1 1 d . . . . .
C48 C 0.3575(3) 0.3487(3) 0.5441(4) 0.0291(14) Uani 1 1 d . U . . .
C49 C 0.4235(3) 0.3809(3) 0.5943(4) 0.0292(14) Uani 1 1 d . . . . .
C50 C 0.4309(3) 0.3652(3) 0.7005(3) 0.0248(13) Uani 1 1 d . . . . .
C51 C 0.4592(3) 0.4183(3) 0.7627(4) 0.0325(14) Uani 1 1 d . . . . .
C52 C 0.4511(3) 0.4168(3) 0.8594(4) 0.0311(14) Uani 1 1 d . . . . .
C53 C 0.4504(3) 0.4897(4) 0.8961(4) 0.0394(16) Uani 1 1 d . . . . .
C54 C 0.4117(3) 0.5055(4) 0.9679(4) 0.0382(16) Uani 1 1 d . . . . .
C55 C 0.3743(3) 0.5711(4) 0.9613(4) 0.0374(16) Uani 1 1 d . . . . .
C56 C 0.3751(3) 0.6179(3) 0.8834(4) 0.0351(15) Uani 1 1 d . . . . .
C57 C 0.3142(3) 0.6481(3) 0.8335(4) 0.0343(15) Uani 1 1 d . . . . .
C58 C 0.3158(3) 0.6539(3) 0.7363(4) 0.0303(14) Uani 1 1 d . . . . .
C59 C 0.2587(3) 0.6461(3) 0.6699(4) 0.0293(14) Uani 1 1 d . . . . .
C60 C 0.2680(3) 0.6359(3) 0.5665(4) 0.0319(14) Uani 1 1 d . . . . .
C61 C 0.3325(3) 0.5902(3) 0.5641(4) 0.0248(13) Uani 1 1 d . . . . .
C62 C 0.3172(3) 0.5342(3) 0.4968(3) 0.0270(13) Uani 1 1 d . . . . .
C63 C 0.3557(3) 0.4713(3) 0.5040(3) 0.0229(12) Uani 1 1 d . . . . .
C64 C 0.4111(3) 0.4635(3) 0.5766(3) 0.0232(12) Uani 1 1 d . . . . .
C65 C 0.4264(2) 0.5182(3) 0.6436(3) 0.0223(12) Uani 1 1 d . . . . .
C66 C 0.4728(3) 0.4983(3) 0.7350(4) 0.0302(14) Uani 1 1 d . . . . .
C67 C 0.4538(3) 0.5403(4) 0.8209(4) 0.0328(15) Uani 1 1 d . . . . .
C68 C 0.4173(3) 0.6022(3) 0.8133(4) 0.0326(14) Uani 1 1 d . . . . .
C69 C 0.3889(3) 0.6380(3) 0.7190(4) 0.0332(14) Uani 1 1 d . . . . .
C70 C 0.3869(3) 0.5830(3) 0.6366(3) 0.0237(12) Uani 1 1 d . . . . .
C71 C 0.0835(4) 0.2483(3) 0.7583(5) 0.0409(16) Uani 1 1 d . . . . .
C72 C 0.0882(3) 0.4008(3) 0.9642(4) 0.0296(13) Uani 1 1 d . . . . .
C73 C 0.0887(4) 0.6220(4) 0.8804(5) 0.0431(17) Uani 1 1 d . . . . .
C74 C 0.0830(3) 0.6627(4) 0.6095(5) 0.0467(18) Uani 1 1 d . . . . .
C75 C 0.4806(4) 0.3465(3) 0.5499(4) 0.0408(17) Uani 1 1 d . . . . .
C76 C 0.2693(4) 0.7095(4) 0.5144(5) 0.0449(18) Uani 1 1 d . . . . .
C77 C 0.5474(3) 0.5116(4) 0.7287(4) 0.0374(15) Uani 1 1 d . . . . .
C78 C 0.4275(4) 0.7085(4) 0.7029(5) 0.0471(18) Uani 1 1 d . . . . .
C1S C 0.1333(3) 0.5507(5) 0.2383(5) 0.058(2) Uani 1 1 d . . . . .
C2S C 0.1485(6) 0.6240(6) 0.2538(7) 0.093(3) Uani 1 1 d . . . . .
H2SA H 0.115253 0.658052 0.265253 0.111 Uiso 1 1 calc R U . . .
C3S C 0.2118(6) 0.6456(6) 0.2521(7) 0.093(3) Uani 1 1 d . . . . .
H3SA H 0.222012 0.695949 0.262486 0.112 Uiso 1 1 calc R U . . .
C4S C 0.2614(5) 0.6006(6) 0.2368(6) 0.077(3) Uani 1 1 d . . . . .
H4SA H 0.304961 0.619230 0.235498 0.092 Uiso 1 1 calc R U . . .
C5S C 0.2487(4) 0.5288(5) 0.2234(4) 0.060(2) Uani 1 1 d . . . . .
H5SA H 0.283557 0.496014 0.214938 0.072 Uiso 1 1 calc R U . . .
C6S C 0.1838(4) 0.5028(5) 0.2218(4) 0.062(2) Uani 1 1 d . . . . .
H6SA H 0.174103 0.452540 0.209606 0.075 Uiso 1 1 calc R U . . .
C7S C 0.0657(5) 0.5271(7) 0.2437(8) 0.129(4) Uani 1 1 d . . . . .
H7SA H 0.038700 0.569528 0.255660 0.193 Uiso 1 1 calc R U . . .
H7SB H 0.066488 0.491793 0.295757 0.193 Uiso 1 1 calc R U . . .
H7SC H 0.046297 0.504084 0.183373 0.193 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C33 O4 C34 56.7(8) . . ?
C2 C1 C71 111.1(5) . . ?
C2 C1 C6 109.7(5) . . ?
C71 C1 C6 116.6(5) . . ?
C2 C1 C9 110.4(5) . . ?
C71 C1 C9 108.8(5) . . ?
C6 C1 C9 99.5(4) . . ?
C3 C2 C12 120.0(5) . . ?
C3 C2 C1 117.5(5) . . ?
C12 C2 C1 120.0(5) . . ?
C2 C3 C15 119.5(5) . . ?
C2 C3 C4 125.9(5) . . ?
C15 C3 C4 110.0(5) . . ?
C17 C4 C5 111.9(4) . . ?
C17 C4 C72 110.1(4) . . ?
C5 C4 C72 111.7(4) . . ?
C17 C4 C3 99.6(4) . . ?
C5 C4 C3 108.3(4) . . ?
C72 C4 C3 114.8(4) . . ?
C6 C5 C20 119.6(5) . . ?
C6 C5 C4 117.7(5) . . ?
C20 C5 C4 120.5(5) . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 C1 125.5(5) . . ?
C7 C6 C1 108.8(5) . . ?
C22 C7 C6 120.1(5) . . ?
C22 C7 C8 119.0(5) . . ?
C6 C7 C8 110.4(5) . . ?
C9 C8 C25 120.6(6) . . ?
C9 C8 C7 108.2(5) . . ?
C25 C8 C7 120.8(6) . . ?
C10 C9 C8 122.6(5) . . ?
C10 C9 C1 121.9(6) . . ?
C8 C9 C1 110.0(5) . . ?
C9 C10 C11 117.6(5) . . ?
C9 C10 C27 118.1(6) . . ?
C11 C10 C27 120.8(6) . . ?
O1 C11 C10 126.1(6) . . ?
O1 C11 C12 124.1(6) . . ?
C10 C11 C12 109.2(4) . . ?
C13 C12 C2 120.5(5) . . ?
C13 C12 C11 120.6(5) . . ?
C2 C12 C11 117.7(5) . . ?
C12 C13 C14 118.0(5) . . ?
C12 C13 C31 129.3(5) . . ?
C14 C13 C31 105.5(5) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 C33 119.8(5) . . ?
C13 C14 C33 110.7(5) . . ?
C14 C15 C3 119.8(5) . . ?
C14 C15 C16 121.2(5) . . ?
C3 C15 C16 109.1(5) . . ?
C35 C16 C17 121.5(5) . . ?
C35 C16 C15 119.0(5) . . ?
C17 C16 C15 108.2(5) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 C4 123.1(5) . . ?
C16 C17 C4 110.6(5) . . ?
C17 C18 C37 119.6(5) . . ?
C17 C18 C19 123.2(5) . . ?
C37 C18 C19 110.6(5) . . ?
C20 C19 C18 112.3(5) . . ?
C20 C19 C73 113.1(5) . . ?
C18 C19 C73 110.5(5) . . ?
C20 C19 C39 107.9(4) . . ?
C18 C19 C39 99.9(4) . . ?
C73 C19 C39 112.4(5) . . ?
C21 C20 C5 118.9(5) . . ?
C21 C20 C19 118.2(5) . . ?
C5 C20 C19 121.5(5) . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 C41 125.2(5) . . ?
C22 C21 C41 108.4(4) . . ?
C21 C22 C7 119.6(5) . . ?
C21 C22 C23 111.2(5) . . ?
C7 C22 C23 120.3(5) . . ?
C24 C23 C42 121.5(5) . . ?
C24 C23 C22 119.9(6) . . ?
C42 C23 C22 107.1(5) . . ?
C23 C24 C45 119.3(6) . . ?
C23 C24 C25 120.3(5) . . ?
C45 C24 C25 106.8(5) . . ?
C8 C25 C26 118.3(6) . . ?
C8 C25 C24 119.6(5) . . ?
C26 C25 C24 109.6(5) . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 C46 120.8(6) . . ?
C25 C26 C46 106.3(5) . . ?
C26 C27 C28 117.9(5) . . ?
C26 C27 C10 118.4(6) . . ?
C28 C27 C10 117.9(6) . . ?
C48 C28 C29 117.4(6) . . ?
C48 C28 C27 121.0(6) . . ?
C29 C28 C27 118.6(5) . . ?
O1' C29 C30 126.4(11) . . ?
O1' C29 C28 117.7(10) . . ?
C30 C29 C28 114.5(4) . . ?
C31 C30 C29 118.7(6) . . ?
C31 C30 C50 121.2(6) . . ?
C29 C30 C50 118.8(5) . . ?
C30 C31 C32 117.9(6) . . ?
C30 C31 C13 127.4(6) . . ?
C32 C31 C13 107.1(5) . . ?
C52 C32 C31 121.0(5) . . ?
C52 C32 C33 118.9(6) . . ?
C31 C32 C33 109.7(5) . . ?
C34 C33 C14 120.3(5) . . ?
C34 C33 O4 63.9(10) . . ?
C14 C33 O4 121.8(9) . . ?
C34 C33 C32 120.6(6) . . ?
C14 C33 C32 106.7(5) . . ?
O4 C33 C32 118.9(10) . . ?
C33 C34 C54 119.8(5) . . ?
C33 C34 C35 119.2(6) . . ?
C54 C34 C35 106.7(6) . . ?
C33 C34 O4 59.3(8) . . ?
C54 C34 O4 122.1(9) . . ?
C35 C34 O4 123.5(9) . . ?
C16 C35 C36 118.4(5) . . ?
C16 C35 C34 120.4(6) . . ?
C36 C35 C34 108.4(5) . . ?
C37 C36 C35 119.2(5) . . ?
C37 C36 C55 120.7(5) . . ?
C35 C36 C55 107.5(5) . . ?
C36 C37 C18 121.1(5) . . ?
C36 C37 C38 119.9(5) . . ?
C18 C37 C38 107.8(5) . . ?
C39 C38 C57 120.2(5) . . ?
C39 C38 C37 110.5(5) . . ?
C57 C38 C37 120.3(6) . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 C19 126.1(5) . . ?
C38 C39 C19 108.6(5) . . ?
C39 C40 C59 120.1(5) . . ?
C39 C40 C41 116.7(5) . . ?
C59 C40 C41 121.4(5) . . ?
C40 C41 C42 110.9(4) . . ?
C40 C41 C74 112.3(5) . . ?
C42 C41 C74 110.4(5) . . ?
C40 C41 C21 108.9(4) . . ?
C42 C41 C21 100.4(5) . . ?
C74 C41 C21 113.3(5) . . ?
C43 C42 C23 119.3(5) . . ?
C43 C42 C41 124.2(6) . . ?
C23 C42 C41 110.2(5) . . ?
C42 C43 C44 119.1(6) . . ?
C42 C43 C60 123.1(5) . . ?
C44 C43 C60 110.7(5) . . ?
C45 C44 C43 122.5(5) . . ?
C45 C44 C62 119.8(5) . . ?
C43 C44 C62 107.2(5) . . ?
C44 C45 C24 118.1(5) . . ?
C44 C45 C46 119.7(5) . . ?
C24 C45 C46 108.3(5) . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 C26 118.7(5) . . ?
C45 C46 C26 108.9(5) . . ?
C46 C47 C48 120.4(5) . . ?
C46 C47 C63 120.7(5) . . ?
C48 C47 C63 108.4(5) . . ?
C28 C48 C47 120.9(6) . . ?
C28 C48 C49 122.9(5) . . ?
C47 C48 C49 109.1(5) . . ?
C50 C49 C48 109.3(4) . . ?
C50 C49 C75 111.6(5) . . ?
C48 C49 C75 108.1(5) . . ?
C50 C49 C64 109.5(4) . . ?
C48 C49 C64 101.1(4) . . ?
C75 C49 C64 116.5(4) . . ?
C51 C50 C30 119.3(5) . . ?
C51 C50 C49 117.9(5) . . ?
C30 C50 C49 120.1(5) . . ?
C50 C51 C52 120.7(5) . . ?
C50 C51 C66 125.2(5) . . ?
C52 C51 C66 108.6(5) . . ?
C32 C52 C51 119.4(6) . . ?
C32 C52 C53 121.4(5) . . ?
C51 C52 C53 110.2(5) . . ?
C54 C53 C67 120.5(6) . . ?
C54 C53 C52 119.5(6) . . ?
C67 C53 C52 109.1(5) . . ?
C53 C54 C55 118.6(5) . . ?
C53 C54 C34 119.7(6) . . ?
C55 C54 C34 109.5(5) . . ?
C56 C55 C54 119.8(5) . . ?
C56 C55 C36 118.9(6) . . ?
C54 C55 C36 107.9(5) . . ?
C55 C56 C57 120.5(5) . . ?
C55 C56 C68 120.5(6) . . ?
C57 C56 C68 107.1(5) . . ?
C58 C57 C38 119.6(6) . . ?
C58 C57 C56 111.5(5) . . ?
C38 C57 C56 119.6(5) . . ?
C59 C58 C57 121.4(5) . . ?
C59 C58 C69 125.9(5) . . ?
C57 C58 C69 108.3(5) . . ?
C58 C59 C40 118.6(5) . . ?
C58 C59 C60 116.8(5) . . ?
C40 C59 C60 122.8(5) . . ?
C59 C60 C43 111.1(4) . . ?
C59 C60 C76 111.8(5) . . ?
C43 C60 C76 111.5(5) . . ?
C59 C60 C61 108.7(5) . . ?
C43 C60 C61 100.8(4) . . ?
C76 C60 C61 112.4(4) . . ?
C70 C61 C62 120.0(5) . . ?
C70 C61 C60 127.2(5) . . ?
C62 C61 C60 108.1(5) . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 C44 120.1(5) . . ?
C61 C62 C44 110.7(5) . . ?
C62 C63 C64 120.9(5) . . ?
C62 C63 C47 119.2(5) . . ?
C64 C63 C47 110.5(5) . . ?
C65 C64 C63 119.9(5) . . ?
C65 C64 C49 125.6(5) . . ?
C63 C64 C49 108.0(5) . . ?
C64 C65 C70 119.4(5) . . ?
C64 C65 C66 117.1(5) . . ?
C70 C65 C66 121.6(5) . . ?
C65 C66 C67 111.0(4) . . ?
C65 C66 C77 113.0(4) . . ?
C67 C66 C77 109.7(5) . . ?
C65 C66 C51 109.3(4) . . ?
C67 C66 C51 101.0(4) . . ?
C77 C66 C51 112.2(5) . . ?
C68 C67 C53 121.0(5) . . ?
C68 C67 C66 123.9(5) . . ?
C53 C67 C66 108.6(5) . . ?
C67 C68 C56 119.4(5) . . ?
C67 C68 C69 124.0(5) . . ?
C56 C68 C69 109.9(5) . . ?
C68 C69 C70 110.5(5) . . ?
C68 C69 C78 111.1(5) . . ?
C70 C69 C78 112.7(4) . . ?
C68 C69 C58 100.2(4) . . ?
C70 C69 C58 109.2(4) . . ?
C78 C69 C58 112.6(5) . . ?
C61 C70 C65 120.1(5) . . ?
C61 C70 C69 115.1(5) . . ?
C65 C70 C69 122.9(5) . . ?
F1 C71 F2 106.7(5) . . ?
F1 C71 F3 108.2(5) . . ?
F2 C71 F3 107.0(5) . . ?
F1 C71 C1 113.9(5) . . ?
F2 C71 C1 110.4(5) . . ?
F3 C71 C1 110.3(5) . . ?
F5 C72 F6 108.6(5) . . ?
F5 C72 F4 106.3(5) . . ?
F6 C72 F4 106.8(5) . . ?
F5 C72 C4 113.5(4) . . ?
F6 C72 C4 110.9(4) . . ?
F4 C72 C4 110.4(5) . . ?
F9' C73 F7' 119(2) . . ?
F8 C73 F9 107.7(6) . . ?
F8 C73 F7 107.7(6) . . ?
F9 C73 F7 102.7(7) . . ?
F9' C73 C19 117(2) . . ?
F7' C73 C19 109.0(10) . . ?
F8 C73 C19 114.9(6) . . ?
F9 C73 C19 111.0(5) . . ?
F7 C73 C19 112.1(5) . . ?
F9' C73 F8' 111(2) . . ?
F7' C73 F8' 95.8(16) . . ?
C19 C73 F8' 101.7(10) . . ?
F12' C74 F10' 111(2) . . ?
F10 C74 F12 105.6(7) . . ?
F10 C74 F11 107.6(5) . . ?
F12 C74 F11 109.0(6) . . ?
F12' C74 C41 129(2) . . ?
F10' C74 C41 105.6(18) . . ?
F10 C74 C41 111.1(5) . . ?
F12 C74 C41 112.2(5) . . ?
F11 C74 C41 111.0(7) . . ?
F12' C74 F11' 111(2) . . ?
F10' C74 F11' 87.5(17) . . ?
C41 C74 F11' 105.2(12) . . ?
F15 C75 F14 108.0(5) . . ?
F15 C75 F13 107.0(5) . . ?
F14 C75 F13 106.5(5) . . ?
F15 C75 C49 114.9(5) . . ?
F14 C75 C49 110.4(5) . . ?
F13 C75 C49 109.6(5) . . ?
F17 C76 F16 106.5(5) . . ?
F17 C76 F18 107.5(5) . . ?
F16 C76 F18 106.8(5) . . ?
F17 C76 C60 111.2(5) . . ?
F16 C76 C60 111.4(5) . . ?
F18 C76 C60 113.1(5) . . ?
F21 C77 F19 106.9(5) . . ?
F21 C77 F20 107.0(5) . . ?
F19 C77 F20 107.4(5) . . ?
F21 C77 C66 112.2(5) . . ?
F19 C77 C66 112.9(5) . . ?
F20 C77 C66 110.1(5) . . ?
F24 C78 F23 108.2(6) . . ?
F24 C78 F22 105.8(5) . . ?
F23 C78 F22 108.1(6) . . ?
F24 C78 C69 110.8(6) . . ?
F23 C78 C69 110.8(5) . . ?
F22 C78 C69 112.9(5) . . ?
C2S C1S C6S 118.9(8) . . ?
C2S C1S C7S 117.8(9) . . ?
C6S C1S C7S 123.2(9) . . ?
C3S C2S C1S 117.9(9) . . ?
C2S C3S C4S 124.4(11) . . ?
C3S C4S C5S 119.2(9) . . ?
C4S C5S C6S 119.6(8) . . ?
C5S C6S C1S 119.9(8) . . ?
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 C71 1.318(6) . ?
F2 C71 1.340(7) . ?
F3 C71 1.337(7) . ?
F4 C72 1.327(6) . ?
F5 C72 1.312(6) . ?
F6 C72 1.323(6) . ?
F7 C73 1.363(9) . ?
F8 C73 1.277(8) . ?
F9 C73 1.356(8) . ?
F7' C73 1.27(2) . ?
F8' C73 1.62(3) . ?
F9' C73 1.05(5) . ?
F10 C74 1.346(8) . ?
F11 C74 1.310(9) . ?
F12 C74 1.312(8) . ?
F11' C74 1.54(3) . ?
F12' C74 1.01(3) . ?
F10' C74 1.52(4) . ?
F13 C75 1.348(7) . ?
F14 C75 1.337(6) . ?
F15 C75 1.306(7) . ?
F16 C76 1.326(6) . ?
F17 C76 1.320(7) . ?
F18 C76 1.330(8) . ?
F19 C77 1.321(6) . ?
F20 C77 1.327(7) . ?
F21 C77 1.321(7) . ?
F22 C78 1.315(7) . ?
F23 C78 1.320(7) . ?
F24 C78 1.322(8) . ?
O1 C11 1.2122(10) . ?
O1' C29 1.2109(11) . ?
O4 C33 1.440(19) . ?
O4 C34 1.50(2) . ?
C1 C2 1.514(8) . ?
C1 C71 1.527(8) . ?
C1 C6 1.544(8) . ?
C1 C9 1.550(7) . ?
C2 C3 1.394(7) . ?
C2 C12 1.426(8) . ?
C3 C15 1.415(8) . ?
C3 C4 1.538(7) . ?
C4 C17 1.527(8) . ?
C4 C5 1.539(7) . ?
C4 C72 1.538(7) . ?
C5 C6 1.375(7) . ?
C5 C20 1.450(7) . ?
C6 C7 1.399(7) . ?
C7 C22 1.404(8) . ?
C7 C8 1.439(8) . ?
C8 C9 1.396(8) . ?
C8 C25 1.399(7) . ?
C9 C10 1.373(8) . ?
C10 C11 1.479(8) . ?
C10 C27 1.460(8) . ?
C11 C12 1.493(7) . ?
C12 C13 1.387(8) . ?
C13 C14 1.426(8) . ?
C13 C31 1.505(8) . ?
C14 C15 1.392(7) . ?
C14 C33 1.424(8) . ?
C15 C16 1.435(8) . ?
C16 C35 1.390(8) . ?
C16 C17 1.412(7) . ?
C17 C18 1.359(8) . ?
C18 C37 1.424(7) . ?
C18 C19 1.517(8) . ?
C19 C20 1.516(8) . ?
C19 C73 1.553(8) . ?
C19 C39 1.569(7) . ?
C20 C21 1.376(7) . ?
C21 C22 1.396(8) . ?
C21 C41 1.556(7) . ?
C22 C23 1.447(7) . ?
C23 C24 1.388(8) . ?
C23 C42 1.425(8) . ?
C24 C45 1.431(7) . ?
C24 C25 1.441(8) . ?
C25 C26 1.427(8) . ?
C26 C27 1.411(8) . ?
C26 C46 1.442(8) . ?
C27 C28 1.426(8) . ?
C28 C48 1.370(8) . ?
C28 C29 1.420(7) . ?
C29 C30 1.405(8) . ?
C30 C31 1.396(7) . ?
C30 C50 1.419(8) . ?
C31 C32 1.412(9) . ?
C32 C52 1.396(8) . ?
C32 C33 1.445(7) . ?
C33 C34 1.400(8) . ?
C34 C54 1.445(8) . ?
C34 C35 1.457(8) . ?
C35 C36 1.436(8) . ?
C36 C37 1.383(8) . ?
C36 C55 1.461(8) . ?
C37 C38 1.435(8) . ?
C38 C39 1.402(8) . ?
C38 C57 1.411(8) . ?
C39 C40 1.377(7) . ?
C40 C59 1.450(7) . ?
C40 C41 1.524(8) . ?
C41 C42 1.532(8) . ?
C41 C74 1.529(8) . ?
C42 C43 1.377(7) . ?
C43 C44 1.418(8) . ?
C43 C60 1.519(8) . ?
C44 C45 1.387(8) . ?
C44 C62 1.457(8) . ?
C45 C46 1.426(8) . ?
C46 C47 1.384(8) . ?
C47 C48 1.413(8) . ?
C47 C63 1.437(7) . ?
C48 C49 1.533(8) . ?
C49 C50 1.520(7) . ?
C49 C75 1.539(7) . ?
C49 C64 1.545(7) . ?
C50 C51 1.376(8) . ?
C51 C52 1.410(7) . ?
C51 C66 1.551(8) . ?
C52 C53 1.432(8) . ?
C53 C54 1.413(7) . ?
C53 C67 1.423(8) . ?
C54 C55 1.416(9) . ?
C55 C56 1.400(8) . ?
C56 C57 1.435(8) . ?
C56 C68 1.442(7) . ?
C57 C58 1.391(8) . ?
C58 C59 1.382(8) . ?
C58 C69 1.569(7) . ?
C59 C60 1.523(7) . ?
C60 C76 1.539(8) . ?
C60 C61 1.558(7) . ?
C61 C70 1.391(7) . ?
C61 C62 1.401(7) . ?
C62 C63 1.385(7) . ?
C63 C64 1.408(7) . ?
C64 C65 1.382(7) . ?
C65 C70 1.426(7) . ?
C65 C66 1.522(7) . ?
C66 C67 1.541(7) . ?
C66 C77 1.551(8) . ?
C67 C68 1.349(8) . ?
C68 C69 1.521(8) . ?
C69 C70 1.539(7) . ?
C69 C78 1.543(8) . ?
C1S C2S 1.385(12) . ?
C1S C6S 1.396(10) . ?
C1S C7S 1.453(12) . ?
C2S C3S 1.348(13) . ?
C3S C4S 1.346(12) . ?
C4S C5S 1.345(11) . ?
C5S C6S 1.396(10) . ?
