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#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/12/7121266.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_7121266
loop_
_publ_author_name
'Jiang, Chuanling'
'Bang, Yawen'
'Wang, Xinhao'
'Lu, Xuefeng'
'Lim, Zhenglong'
'Wei, Haipeng'
'El-Hankari, Samir'
'Wu, Jishan'
'Zeng, Zebing'
_publ_section_title
;
 Tetrabenzo-Chichibabin's hydrocarbons: substituent effects and unusual
 thermochromic and thermomagnetic behaviours.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2389
_journal_page_last               2392
_journal_paper_doi               10.1039/c8cc00378e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C58 H32 F12'
_chemical_formula_weight         956.83
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1qbhwf
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-12-04 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.886(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8363(3)
_cell_length_b                   19.0251(4)
_cell_length_c                   10.7855(2)
_cell_measurement_reflns_used    3852
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      133.705
_cell_measurement_theta_min      6.449
_cell_volume                     2812.29(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32402
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         3.224
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.3383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.058
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1514P)²+0.1249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3166
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc00378e2.cif
_cod_data_source_block           d8v17553
_cod_depositor_comments
'Adding full bibliography for 7121266--7121269.cif.'
_cod_database_code               7121266
_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   0.870
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2013-4
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
C1 C 0.4749(2) 0.58585(17) 0.2285(3) 0.0530(7) Uani 1 1 d . . . . .
C2 C 0.4834(3) 0.64992(17) 0.2920(3) 0.0597(8) Uani 1 1 d . . . . .
H2 H 0.4534 0.6559 0.3654 0.072 Uiso 1 1 calc R U . . .
C3 C 0.5350(3) 0.70464(18) 0.2488(3) 0.0627(9) Uani 1 1 d . . . . .
H3 H 0.5410 0.7479 0.2932 0.075 Uiso 1 1 calc R U . . .
C4 C 0.5782(3) 0.69678(19) 0.1405(3) 0.0650(9) Uani 1 1 d . . . . .
H4 H 0.6135 0.7346 0.1107 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5697(3) 0.63343(18) 0.0761(3) 0.0605(8) Uani 1 1 d . . . . .
H5 H 0.5993 0.6278 0.0023 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5178(2) 0.57815(16) 0.1200(3) 0.0532(7) Uani 1 1 d . . . . .
C7 C 0.5111(2) 0.50626(16) 0.0613(3) 0.0527(7) Uani 1 1 d . . . . .
C8 C 0.5320(2) 0.45159(17) 0.1599(3) 0.0541(8) Uani 1 1 d . . . . .
C9 C 0.5980(2) 0.39626(18) 0.1495(3) 0.0595(8) Uani 1 1 d . . . . .
H9 H 0.6287 0.3918 0.0763 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6180(3) 0.34862(18) 0.2458(3) 0.0620(8) Uani 1 1 d . . . . .
H10 H 0.6621 0.3111 0.2382 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5746(3) 0.35496(17) 0.3534(3) 0.0601(8) Uani 1 1 d . . . . .
H11 H 0.5886 0.3217 0.4191 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5113(2) 0.40945(17) 0.3653(3) 0.0569(8) Uani 1 1 d . . . . .
H12 H 0.4818 0.4136 0.4395 0.068 Uiso 1 1 calc R U . . .
C13 C 0.4897(2) 0.45886(16) 0.2695(3) 0.0517(7) Uani 1 1 d . . . . .
C14 C 0.4279(2) 0.52245(17) 0.2781(3) 0.0536(8) Uani 1 1 d . . . . .
C15 C 0.3414(2) 0.52455(17) 0.3225(3) 0.0546(8) Uani 1 1 d . . . . .
C16 C 0.3013(2) 0.46134(18) 0.3815(3) 0.0584(8) Uani 1 1 d . . . . .
C17 C 0.2509(3) 0.4097(2) 0.3081(3) 0.0683(9) Uani 1 1 d . . . . .
H17 H 0.2421 0.4141 0.2195 0.082 Uiso 1 1 calc R U . . .
C18 C 0.2131(3) 0.3516(2) 0.3632(4) 0.0748(10) Uani 1 1 d . . . . .
H18 H 0.1780 0.3166 0.3127 0.090 Uiso 1 1 calc R U . . .
C19 C 0.2270(3) 0.3452(2) 0.4920(4) 0.0723(10) Uani 1 1 d . . . . .
C20 C 0.2766(3) 0.3956(2) 0.5654(4) 0.0703(10) Uani 1 1 d . . . . .
H20 H 0.2857 0.3908 0.6539 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3135(3) 0.4535(2) 0.5108(3) 0.0650(9) Uani 1 1 d . . . . .
H21 H 0.3477 0.4884 0.5622 0.078 Uiso 1 1 calc R U . . .
C22 C 0.1904(4) 0.2812(3) 0.5516(5) 0.0969(15) Uani 1 1 d . . . . .
C23 C 0.2764(2) 0.58663(18) 0.3107(3) 0.0566(8) Uani 1 1 d . . . . .
C24 C 0.2312(3) 0.61057(19) 0.4101(3) 0.0628(9) Uani 1 1 d . . . . .
H24 H 0.2410 0.5861 0.4876 0.075 Uiso 1 1 calc R U . . .
C25 C 0.1720(3) 0.6697(2) 0.3975(3) 0.0669(9) Uani 1 1 d . . . . .
H25 H 0.1423 0.6858 0.4667 0.080 Uiso 1 1 calc R U . . .
C26 C 0.1560(3) 0.70543(19) 0.2854(3) 0.0611(8) Uani 1 1 d . . . . .
C27 C 0.1972(3) 0.6813(2) 0.1851(3) 0.0689(10) Uani 1 1 d . . . . .
H27 H 0.1852 0.7054 0.1073 0.083 Uiso 1 1 calc R U . . .
C28 C 0.2565(3) 0.6220(2) 0.1959(3) 0.0643(9) Uani 1 1 d . . . . .
H28 H 0.2837 0.6054 0.1252 0.077 Uiso 1 1 calc R U . . .
C29 C 0.0952(3) 0.7707(2) 0.2750(4) 0.0782(11) Uani 1 1 d . . . . .
F1 F 0.2610(4) 0.2302(2) 0.5768(5) 0.0925(14) Uani 0.6 1 d . U P A 1
F2 F 0.1216(9) 0.2453(6) 0.4803(11) 0.126(4) Uani 0.5 1 d . U P A 1
F3 F 0.1866(5) 0.2917(3) 0.6773(5) 0.0974(17) Uani 0.6 1 d . U P A 1
F4 F 0.0018(5) 0.7522(4) 0.2194(10) 0.122(3) Uani 0.5 1 d . U P B 1
F5 F 0.0797(8) 0.7960(5) 0.3793(6) 0.105(3) Uani 0.5 1 d . U P B 1
F6 F 0.1276(8) 0.8177(6) 0.2098(11) 0.143(4) Uani 0.6 1 d . U P B 1
F1' F 0.1999(18) 0.2266(8) 0.495(2) 0.205(7) Uani 0.4 1 d . U P A 2
F2' F 0.0917(9) 0.2791(7) 0.5224(13) 0.148(4) Uani 0.5 1 d . U P A 2
F3' F 0.1397(13) 0.2904(10) 0.6325(17) 0.181(7) Uani 0.4 1 d . U P A 2
F4' F 0.0807(11) 0.7993(8) 0.1677(10) 0.139(5) Uani 0.5 1 d . U P B 2
F5' F 0.0235(8) 0.7747(6) 0.3295(14) 0.144(4) Uani 0.5 1 d . U P B 2
F6' F 0.1505(8) 0.8249(4) 0.3526(10) 0.112(3) Uani 0.4 1 d . U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C6 C1 C2 119.3(3) .
C6 C1 C14 118.1(3) .
C2 C1 C14 122.5(3) .
C3 C2 C1 120.4(3) .
C3 C2 H2 119.8 .
C1 C2 H2 119.8 .
C2 C3 C4 120.3(3) .
C2 C3 H3 119.8 .
C4 C3 H3 119.8 .
C5 C4 C3 119.8(3) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
C4 C5 C6 119.9(3) .
C4 C5 H5 120.1 .
C6 C5 H5 120.1 .
C1 C6 C5 120.4(3) .
C1 C6 C7 116.2(3) .
C5 C6 C7 123.3(3) .
C7 C7 C8 125.3(4) 3_665
C7 C7 C6 124.8(4) 3_665
C8 C7 C6 109.9(3) .
C13 C8 C9 119.5(3) .
C13 C8 C7 118.2(3) .
C9 C8 C7 122.0(3) .
C10 C9 C8 119.8(3) .
C10 C9 H9 120.1 .
C8 C9 H9 120.1 .
C9 C10 C11 120.6(3) .
C9 C10 H10 119.7 .
C11 C10 H10 119.7 .
C12 C11 C10 120.0(3) .
C12 C11 H11 120.0 .
C10 C11 H11 120.0 .
C11 C12 C13 120.8(3) .
C11 C12 H12 119.6 .
C13 C12 H12 119.6 .
C8 C13 C12 119.1(3) .
C8 C13 C14 116.3(3) .
C12 C13 C14 124.4(3) .
C15 C14 C13 126.1(3) .
C15 C14 C1 123.4(3) .
C13 C14 C1 110.4(3) .
C14 C15 C23 123.5(3) .
C14 C15 C16 121.6(3) .
C23 C15 C16 114.8(3) .
C17 C16 C21 118.6(3) .
C17 C16 C15 120.7(3) .
C21 C16 C15 120.7(3) .
C16 C17 C18 120.5(3) .
C16 C17 H17 119.7 .
C18 C17 H17 119.7 .
C19 C18 C17 119.4(4) .
C19 C18 H18 120.3 .
C17 C18 H18 120.3 .
C20 C19 C18 120.7(3) .
C20 C19 C22 119.7(4) .
C18 C19 C22 119.6(4) .
C19 C20 C21 119.9(4) .
C19 C20 H20 120.0 .
C21 C20 H20 120.0 .
C20 C21 C16 120.9(4) .
C20 C21 H21 119.6 .
C16 C21 H21 119.6 .
F3' C22 F1' 126.8(12) .
F3' C22 F2' 60.4(9) .
F1' C22 F2' 91.9(12) .
F2 C22 F1 100.7(8) .
F2 C22 F3 121.5(7) .
F1 C22 F3 91.7(5) .
F3' C22 C19 117.2(10) .
F1' C22 C19 114.3(8) .
F2 C22 C19 115.3(6) .
F2' C22 C19 108.2(7) .
F1 C22 C19 112.6(4) .
F3 C22 C19 111.4(5) .
C24 C23 C28 118.0(3) .
C24 C23 C15 121.8(3) .
C28 C23 C15 120.2(3) .
C25 C24 C23 120.8(3) .
C25 C24 H24 119.6 .
C23 C24 H24 119.6 .
C26 C25 C24 120.5(3) .
C26 C25 H25 119.8 .
C24 C25 H25 119.8 .
C27 C26 C25 119.6(3) .
C27 C26 C29 120.6(3) .
C25 C26 C29 119.8(3) .
C26 C27 C28 120.7(3) .
C26 C27 H27 119.7 .
C28 C27 H27 119.7 .
C27 C28 C23 120.4(3) .
C27 C28 H28 119.8 .
C23 C28 H28 119.8 .
F6 C29 F5 110.1(8) .
F5' C29 F4' 112.0(8) .
F6 C29 F4 108.7(7) .
F5 C29 F4 102.6(7) .
F5' C29 F6' 94.4(8) .
F4' C29 F6' 102.9(8) .
F5' C29 C26 120.0(5) .
F6 C29 C26 113.1(6) .
F5 C29 C26 114.2(4) .
F4' C29 C26 116.2(7) .
F4 C29 C26 107.5(4) .
F6' C29 C26 107.2(4) .
F3' F2' C22 53.9(9) .
C22 F3' F2' 65.7(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.390(4) .
C1 C2 1.395(4) .
C1 C14 1.503(4) .
C2 C3 1.379(5) .
C2 H2 0.9500 .
C3 C4 1.392(5) .
C3 H3 0.9500 .
C4 C5 1.388(5) .
C4 H4 0.9500 .
C5 C6 1.393(4) .
C5 H5 0.9500 .
C6 C7 1.505(4) .
C7 C7 1.336(6) 3_665
C7 C8 1.488(4) .
C8 C13 1.396(4) .
C8 C9 1.408(5) .
C9 C10 1.377(5) .
C9 H9 0.9500 .
C10 C11 1.384(5) .
C10 H10 0.9500 .
C11 C12 1.375(5) .
C11 H11 0.9500 .
C12 C13 1.398(4) .
C12 H12 0.9500 .
C13 C14 1.491(4) .
C14 C15 1.350(5) .
C15 C23 1.480(5) .
C15 C16 1.502(4) .
C16 C17 1.388(5) .
C16 C21 1.390(5) .
C17 C18 1.391(5) .
C17 H17 0.9500 .
C18 C19 1.382(5) .
C18 H18 0.9500 .
C19 C20 1.367(6) .
C19 C22 1.497(6) .
C20 C21 1.379(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 F3' 1.205(17) .
C22 F1' 1.222(16) .
C22 F2 1.327(11) .
C22 F2' 1.359(13) .
C22 F1 1.376(8) .
C22 F3 1.379(8) .
C23 C24 1.390(4) .
C23 C28 1.403(4) .
C24 C25 1.388(5) .
C24 H24 0.9500 .
C25 C26 1.378(5) .
C25 H25 0.9500 .
C26 C27 1.370(5) .
C26 C29 1.496(5) .
C27 C28 1.390(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 F5' 1.223(8) .
C29 F6 1.258(10) .
C29 F5 1.268(7) .
C29 F4' 1.270(11) .
C29 F4 1.393(7) .
C29 F6' 1.474(10) .
F2' F3' 1.296(18) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -1.0(5) . .
C14 C1 C2 C3 173.9(3) . .
C1 C2 C3 C4 0.8(5) . .
C2 C3 C4 C5 -0.3(5) . .
C3 C4 C5 C6 0.2(5) . .
C2 C1 C6 C5 0.8(5) . .
C14 C1 C6 C5 -174.3(3) . .
C2 C1 C6 C7 176.3(3) . .
C14 C1 C6 C7 1.1(4) . .
C4 C5 C6 C1 -0.4(5) . .
C4 C5 C6 C7 -175.5(3) . .
C1 C6 C7 C7 136.3(4) . 3_665
C5 C6 C7 C7 -48.4(6) . 3_665
C1 C6 C7 C8 -43.3(4) . .
C5 C6 C7 C8 132.0(3) . .
C7 C7 C8 C13 -135.8(4) 3_665 .
C6 C7 C8 C13 43.8(4) . .
C7 C7 C8 C9 48.8(6) 3_665 .
C6 C7 C8 C9 -131.6(3) . .
C13 C8 C9 C10 2.0(5) . .
C7 C8 C9 C10 177.2(3) . .
C8 C9 C10 C11 -0.7(5) . .
C9 C10 C11 C12 -0.4(5) . .
C10 C11 C12 C13 0.1(5) . .
C9 C8 C13 C12 -2.2(5) . .
C7 C8 C13 C12 -177.6(3) . .
C9 C8 C13 C14 174.4(3) . .
C7 C8 C13 C14 -1.0(4) . .
C11 C12 C13 C8 1.2(5) . .
C11 C12 C13 C14 -175.2(3) . .
C8 C13 C14 C15 137.9(3) . .
C12 C13 C14 C15 -45.7(5) . .
C8 C13 C14 C1 -41.5(4) . .
C12 C13 C14 C1 135.0(3) . .
C6 C1 C14 C15 -137.7(3) . .
C2 C1 C14 C15 47.4(5) . .
C6 C1 C14 C13 41.7(4) . .
C2 C1 C14 C13 -133.3(3) . .
C13 C14 C15 C23 -170.1(3) . .
C1 C14 C15 C23 9.1(5) . .
C13 C14 C15 C16 6.1(5) . .
C1 C14 C15 C16 -174.6(3) . .
C14 C15 C16 C17 -82.9(4) . .
C23 C15 C16 C17 93.6(4) . .
C14 C15 C16 C21 97.3(4) . .
C23 C15 C16 C21 -86.1(4) . .
C21 C16 C17 C18 0.3(6) . .
C15 C16 C17 C18 -179.4(4) . .
C16 C17 C18 C19 -0.7(6) . .
C17 C18 C19 C20 0.6(6) . .
C17 C18 C19 C22 -177.3(4) . .
C18 C19 C20 C21 -0.2(6) . .
C22 C19 C20 C21 177.7(4) . .
C19 C20 C21 C16 -0.2(6) . .
C17 C16 C21 C20 0.1(6) . .
C15 C16 C21 C20 179.8(3) . .
C20 C19 C22 F3' 54.3(13) . .
C18 C19 C22 F3' -127.8(12) . .
C20 C19 C22 F1' -139.6(15) . .
C18 C19 C22 F1' 38.3(17) . .
C20 C19 C22 F2 162.1(9) . .
C18 C19 C22 F2 -20.0(11) . .
C20 C19 C22 F2' 119.7(8) . .
C18 C19 C22 F2' -62.4(10) . .
C20 C19 C22 F1 -83.1(6) . .
C18 C19 C22 F1 94.8(6) . .
C20 C19 C22 F3 18.4(7) . .
C18 C19 C22 F3 -163.7(5) . .
C14 C15 C23 C24 -135.7(4) . .
C16 C15 C23 C24 47.9(4) . .
C14 C15 C23 C28 46.1(5) . .
C16 C15 C23 C28 -130.4(3) . .
C28 C23 C24 C25 -3.0(5) . .
C15 C23 C24 C25 178.7(3) . .
C23 C24 C25 C26 0.8(6) . .
C24 C25 C26 C27 1.4(6) . .
C24 C25 C26 C29 -177.6(4) . .
C25 C26 C27 C28 -1.2(6) . .
C29 C26 C27 C28 177.7(4) . .
C26 C27 C28 C23 -1.1(6) . .
C24 C23 C28 C27 3.2(5) . .
C15 C23 C28 C27 -178.5(3) . .
C27 C26 C29 F5' 143.5(11) . .
C25 C26 C29 F5' -37.6(12) . .
C27 C26 C29 F6 -38.1(9) . .
C25 C26 C29 F6 140.9(7) . .
C27 C26 C29 F5 -165.0(8) . .
C25 C26 C29 F5 13.9(9) . .
C27 C26 C29 F4' 3.5(11) . .
C25 C26 C29 F4' -177.5(9) . .
C27 C26 C29 F4 81.9(7) . .
C25 C26 C29 F4 -99.2(7) . .
C27 C26 C29 F6' -110.8(7) . .
C25 C26 C29 F6' 68.1(7) . .
F1' C22 F2' F3' 132.1(14) . .
F2 C22 F2' F3' 140.5(17) . .
F1 C22 F2' F3' 98.0(14) . .
F3 C22 F2' F3' 2.3(12) . .
C19 C22 F2' F3' -111.5(12) . .
F1' C22 F3' F2' -67.8(19) . .
F2 C22 F3' F2' -24.1(10) . .
F1 C22 F3' F2' -127.4(10) . .
F3 C22 F3' F2' -176(2) . .
C19 C22 F3' F2' 96.4(10) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.033 372 64 ' '
2 0.000 0.500 -0.013 372 64 ' '
3 0.346 0.725 0.003 13 0 ' '
4 0.654 0.275 -0.004 13 0 ' '
5 0.654 0.225 0.496 13 0 ' '
6 0.346 0.775 0.503 13 0 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188431
