#------------------------------------------------------------------------------
#$Date: 2016-04-04 08:23:56 +0300 (Mon, 04 Apr 2016) $
#$Revision: 181355 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/19/4031952.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_4031952
loop_
_publ_author_name
'Hu, Pan'
'Lee, Sangsu'
'Park, Kyu Hyung'
'Das, Soumyajit'
'Herng, Tun Seng'
'Gonçalves, Théo P'
'Huang, Kuo-Wei'
'Ding, Jun'
'Kim, Dongho'
'Wu, Jishan'
_publ_section_title
;
 Octazethrene and Its Isomer with Different Diradical Characters and
 Chemical Reactivity: The Role of the Bridge Structure.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2911
_journal_page_last               2919
_journal_paper_doi               10.1021/acs.joc.6b00172
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C63 H48 F10 O2'
_chemical_formula_weight         1027.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                95.316(2)
_cell_angle_beta                 99.2040(10)
_cell_angle_gamma                114.8070(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2006(4)
_cell_length_b                   10.9573(6)
_cell_length_c                   13.7554(6)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.79
_cell_volume                     1222.66(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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.350
_diffrn_source                   'Sealed Microfocusing Source'
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0529
_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)+(0.0639P)²+0.9927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5144
_reflns_number_total             6093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo6b00172_si_003.cif
_cod_data_source_block           E531
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               4031952
_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   0.958
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014/6
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
O1 O -0.05627(13) 0.28980(12) 0.47204(9) 0.0226(3) Uani 1 1 d . . . . .
F1 F 0.55318(13) 0.88895(10) 0.36265(7) 0.0272(2) Uani 1 1 d . . . . .
F2 F 0.79530(13) 1.03689(12) 0.27512(9) 0.0359(3) Uani 1 1 d . . . . .
F3 F 0.82071(14) 0.92632(14) 0.09588(10) 0.0407(3) Uani 1 1 d . . . . .
F4 F 0.58453(17) 0.67786(14) -0.00301(9) 0.0418(3) Uani 1 1 d . . . . .
F5 F 0.32596(14) 0.52710(10) 0.07731(8) 0.0283(2) Uani 1 1 d . . . . .
C1 C 0.77932(18) 0.52428(16) 0.59526(11) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.72920(18) 0.57208(16) 0.51320(12) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.8098 0.6279 0.4806 0.021 Uiso 1 1 calc R U . . .
C3 C 0.56162(18) 0.54123(15) 0.47531(11) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.51341(19) 0.58865(16) 0.39268(11) 0.0183(3) Uani 1 1 d . . . . .
H4 H 0.5943 0.6410 0.3588 0.022 Uiso 1 1 calc R U . . .
C5 C 0.34701(18) 0.56245(16) 0.35584(11) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.30595(19) 0.61990(16) 0.27610(11) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.14147(19) 0.60071(17) 0.24105(12) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.1029(2) 0.6651(2) 0.16482(14) 0.0297(4) Uani 1 1 d . . . . .
H8 H 0.1882 0.7241 0.1366 0.036 Uiso 1 1 calc R U . . .
C9 C -0.0581(2) 0.6449(2) 0.12892(16) 0.0368(5) Uani 1 1 d . . . . .
H9 H -0.0812 0.6901 0.0771 0.044 Uiso 1 1 calc R U . . .
C10 C -0.1823(2) 0.5598(2) 0.16863(15) 0.0322(4) Uani 1 1 d . . . . .
H10 H -0.2917 0.5453 0.1434 0.039 Uiso 1 1 calc R U . . .
C11 C -0.1497(2) 0.49307(17) 0.24708(13) 0.0226(3) Uani 1 1 d . . . . .
C12 C 0.01379(19) 0.51310(16) 0.28542(12) 0.0193(3) Uani 1 1 d . . . . .
C13 C -0.27766(19) 0.40463(17) 0.28699(13) 0.0223(3) Uani 1 1 d . . . . .
H13 H -0.3867 0.3914 0.2624 0.027 Uiso 1 1 calc R U . . .
C14 C -0.24759(19) 0.33742(17) 0.36061(12) 0.0210(3) Uani 1 1 d . . . . .
H14 H -0.3360 0.2769 0.3859 0.025 Uiso 1 1 calc R U . . .
C15 C -0.08653(19) 0.35703(16) 0.39944(12) 0.0183(3) Uani 1 1 d . . . . .
C16 C 0.04860(18) 0.44681(16) 0.36457(11) 0.0172(3) Uani 1 1 d . . . . .
C17 C -0.18947(19) 0.19254(17) 0.50789(13) 0.0216(3) Uani 1 1 d . . . . .
H17A H -0.2731 0.1234 0.4514 0.026 Uiso 1 1 calc R U . . .
H17B H -0.2424 0.2392 0.5437 0.026 Uiso 1 1 calc R U . . .
C18 C -0.1139(2) 0.12593(18) 0.57811(13) 0.0248(3) Uani 1 1 d . . . . .
H18A H -0.0357 0.1960 0.6360 0.030 Uiso 1 1 calc R U . . .
H18B H -0.0514 0.0888 0.5428 0.030 Uiso 1 1 calc R U . . .
C19 C -0.2424(2) 0.01064(18) 0.61621(14) 0.0255(4) Uani 1 1 d . . . . .
H19A H -0.3061 0.0473 0.6507 0.031 Uiso 1 1 calc R U . . .
H19B H -0.3196 -0.0602 0.5585 0.031 Uiso 1 1 calc R U . . .
C20 C -0.1652(2) -0.05430(18) 0.68803(14) 0.0258(4) Uani 1 1 d . . . . .
H20A H -0.0929 0.0158 0.7473 0.031 Uiso 1 1 calc R U . . .
H20B H -0.0959 -0.0854 0.6547 0.031 Uiso 1 1 calc R U . . .
C21 C -0.2906(2) -0.17529(18) 0.72282(13) 0.0259(4) Uani 1 1 d . . . . .
H21A H -0.3674 -0.1470 0.7498 0.031 Uiso 1 1 calc R U . . .
H21B H -0.3550 -0.2497 0.6646 0.031 Uiso 1 1 calc R U . . .
C22 C -0.2115(3) -0.2294(2) 0.80275(15) 0.0345(4) Uani 1 1 d . . . . .
H22A H -0.1334 -0.2557 0.7771 0.052 Uiso 1 1 calc R U . . .
H22B H -0.2966 -0.3092 0.8202 0.052 Uiso 1 1 calc R U . . .
H22C H -0.1535 -0.1580 0.8624 0.052 Uiso 1 1 calc R U . . .
C23 C 0.43618(19) 0.70435(17) 0.22577(12) 0.0195(3) Uani 1 1 d . . . . .
C24 C 0.5562(2) 0.83433(18) 0.27134(12) 0.0218(3) Uani 1 1 d . . . . .
C25 C 0.6835(2) 0.91095(18) 0.22797(14) 0.0266(4) Uani 1 1 d . . . . .
C26 C 0.6943(2) 0.8567(2) 0.13659(15) 0.0296(4) Uani 1 1 d . . . . .
C27 C 0.5749(2) 0.7298(2) 0.08740(13) 0.0296(4) Uani 1 1 d . . . . .
C28 C 0.4478(2) 0.65592(18) 0.13193(13) 0.0247(3) Uani 1 1 d . . . . .
C1S C 0.6551(3) 0.1120(2) 1.03145(14) 0.0318(4) Uani 1 1 d . . . . .
H1SA H 0.7602 0.1879 1.0528 0.038 Uiso 0.5 1 calc R U P A 1
C2S C 0.6181(3) 0.0190(2) 0.94419(14) 0.0329(4) Uani 1 1 d . . . . .
H2S H 0.6987 0.0314 0.9057 0.039 Uiso 1 1 calc R U . . .
C3S C 0.4647(3) -0.0913(2) 0.91348(14) 0.0338(4) Uani 1 1 d . . . . .
H3S H 0.4410 -0.1538 0.8539 0.041 Uiso 1 1 calc R U . . .
C4S C 0.8151(5) 0.2246(4) 1.0690(3) 0.0300(8) Uani 0.5 1 d . . P B 2
H4S1 H 0.8147 0.3080 1.0489 0.045 Uiso 0.5 1 calc R U P B 2
H4S2 H 0.8967 0.2052 1.0415 0.045 Uiso 0.5 1 calc R U P B 2
H4S3 H 0.8429 0.2373 1.1422 0.045 Uiso 0.5 1 calc R 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 0.0033 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
C15 O1 C17 120.40(12) . .
C2 C1 C5 117.73(13) . 2_666
C2 C1 C16 124.05(14) . 2_666
C5 C1 C16 118.21(13) 2_666 2_666
C1 C2 C3 122.85(14) . .
C1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C4 C3 C2 122.12(14) . .
C4 C3 C3 118.51(17) . 2_666
C2 C3 C3 119.36(17) . 2_666
C3 C4 C5 122.79(14) . .
C3 C4 H4 118.6 . .
C5 C4 H4 118.6 . .
C6 C5 C4 120.66(14) . .
C6 C5 C1 120.64(13) . 2_666
C4 C5 C1 118.69(13) . 2_666
C5 C6 C7 121.70(14) . .
C5 C6 C23 119.50(13) . .
C7 C6 C23 118.80(13) . .
C8 C7 C6 121.37(15) . .
C8 C7 C12 119.59(14) . .
C6 C7 C12 119.04(14) . .
C7 C8 C9 121.69(16) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C10 C9 C8 119.79(16) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 120.88(16) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C13 C11 C10 120.77(15) . .
C13 C11 C12 118.94(14) . .
C10 C11 C12 120.27(15) . .
C11 C12 C16 120.95(14) . .
C11 C12 C7 117.76(14) . .
C16 C12 C7 121.29(14) . .
C14 C13 C11 120.99(15) . .
C14 C13 H13 119.5 . .
C11 C13 H13 119.5 . .
C13 C14 C15 120.56(15) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
O1 C15 C14 120.76(14) . .
O1 C15 C16 117.67(13) . .
C14 C15 C16 121.57(14) . .
C15 C16 C12 116.94(13) . .
C15 C16 C1 124.18(14) . 2_666
C12 C16 C1 118.88(14) . 2_666
O1 C17 C18 105.99(12) . .
O1 C17 H17A 110.5 . .
C18 C17 H17A 110.5 . .
O1 C17 H17B 110.5 . .
C18 C17 H17B 110.5 . .
H17A C17 H17B 108.7 . .
C17 C18 C19 112.48(13) . .
C17 C18 H18A 109.1 . .
C19 C18 H18A 109.1 . .
C17 C18 H18B 109.1 . .
C19 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
C20 C19 C18 112.16(14) . .
C20 C19 H19A 109.2 . .
C18 C19 H19A 109.2 . .
C20 C19 H19B 109.2 . .
C18 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
C19 C20 C21 113.58(14) . .
C19 C20 H20A 108.8 . .
C21 C20 H20A 108.8 . .
C19 C20 H20B 108.8 . .
C21 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C22 C21 C20 112.79(15) . .
C22 C21 H21A 109.0 . .
C20 C21 H21A 109.0 . .
C22 C21 H21B 109.0 . .
C20 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 116.01(15) . .
C28 C23 C6 121.86(15) . .
C24 C23 C6 122.10(15) . .
F1 C24 C25 117.57(15) . .
F1 C24 C23 119.63(14) . .
C25 C24 C23 122.78(16) . .
F2 C25 C26 120.53(16) . .
F2 C25 C24 120.18(17) . .
C26 C25 C24 119.29(17) . .
F3 C26 C25 120.12(18) . .
F3 C26 C27 120.11(18) . .
C25 C26 C27 119.76(16) . .
F4 C27 C26 119.55(16) . .
F4 C27 C28 120.70(18) . .
C26 C27 C28 119.73(17) . .
C27 C28 C23 122.33(17) . .
C27 C28 F5 117.58(15) . .
C23 C28 F5 120.08(15) . .
C3S C1S C2S 118.70(19) 2_657 .
C3S C1S C4S 118.8(2) 2_657 .
C2S C1S C4S 122.4(2) . .
C3S C1S H1SA 120.6 2_657 .
C2S C1S H1SA 120.6 . .
C3S C2S C1S 120.33(19) . .
C3S C2S H2S 119.8 . .
C1S C2S H2S 119.8 . .
C2S C3S C1S 120.97(18) . 2_657
C2S C3S H3S 119.5 . .
C1S C3S H3S 119.5 2_657 .
C1S C4S H4S1 109.5 . .
C1S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C1S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C15 1.3554(19) .
O1 C17 1.4406(18) .
F1 C24 1.3501(19) .
F2 C25 1.346(2) .
F3 C26 1.339(2) .
F4 C27 1.351(2) .
F5 C28 1.421(2) .
C1 C2 1.381(2) .
C1 C5 1.466(2) 2_666
C1 C16 1.476(2) 2_666
C2 C3 1.427(2) .
C2 H2 0.9500 .
C3 C4 1.379(2) .
C3 C3 1.437(3) 2_666
C4 C5 1.428(2) .
C4 H4 0.9500 .
C5 C6 1.392(2) .
C5 C1 1.466(2) 2_666
C6 C7 1.431(2) .
C6 C23 1.492(2) .
C7 C8 1.397(2) .
C7 C12 1.437(2) .
C8 C9 1.400(2) .
C8 H8 0.9500 .
C9 C10 1.368(3) .
C9 H9 0.9500 .
C10 C11 1.420(2) .
C10 H10 0.9500 .
C11 C13 1.405(2) .
C11 C12 1.427(2) .
C12 C16 1.430(2) .
C13 C14 1.365(2) .
C13 H13 0.9500 .
C14 C15 1.409(2) .
C14 H14 0.9500 .
C15 C16 1.413(2) .
C16 C1 1.476(2) 2_666
C17 C18 1.514(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.529(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.522(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.526(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.522(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.387(2) .
C23 C24 1.391(2) .
C24 C25 1.386(2) .
C25 C26 1.377(3) .
C26 C27 1.380(3) .
C27 C28 1.387(2) .
C1S C3S 1.390(3) 2_657
C1S C2S 1.395(3) .
C1S C4S 1.439(4) .
C1S H1SA 0.9500 .
C2S C3S 1.383(3) .
C2S H2S 0.9500 .
C3S C1S 1.390(3) 2_657
C3S H3S 0.9500 .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
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
C5 C1 C2 C3 0.4(2) 2_666 .
C16 C1 C2 C3 179.28(15) 2_666 .
C1 C2 C3 C4 -179.34(16) . .
C1 C2 C3 C3 1.0(3) . 2_666
C2 C3 C4 C5 -177.87(15) . .
C3 C3 C4 C5 1.8(3) 2_666 .
C3 C4 C5 C6 175.80(15) . .
C3 C4 C5 C1 -3.2(2) . 2_666
C4 C5 C6 C7 -176.86(15) . .
C1 C5 C6 C7 2.1(2) 2_666 .
C4 C5 C6 C23 2.8(2) . .
C1 C5 C6 C23 -178.18(14) 2_666 .
C5 C6 C7 C8 176.25(17) . .
C23 C6 C7 C8 -3.4(3) . .
C5 C6 C7 C12 -3.8(2) . .
C23 C6 C7 C12 176.47(15) . .
C6 C7 C8 C9 178.83(19) . .
C12 C7 C8 C9 -1.1(3) . .
C7 C8 C9 C10 -0.2(3) . .
C8 C9 C10 C11 1.0(3) . .
C9 C10 C11 C13 -179.30(19) . .
C9 C10 C11 C12 -0.4(3) . .
C13 C11 C12 C16 -1.2(2) . .
C10 C11 C12 C16 179.87(17) . .
C13 C11 C12 C7 178.07(15) . .
C10 C11 C12 C7 -0.8(3) . .
C8 C7 C12 C11 1.6(2) . .
C6 C7 C12 C11 -178.36(15) . .
C8 C7 C12 C16 -179.14(16) . .
C6 C7 C12 C16 0.9(2) . .
C10 C11 C13 C14 178.27(17) . .
C12 C11 C13 C14 -0.6(3) . .
C11 C13 C14 C15 1.0(3) . .
C17 O1 C15 C14 2.6(2) . .
C17 O1 C15 C16 -177.41(14) . .
C13 C14 C15 O1 -179.54(15) . .
C13 C14 C15 C16 0.5(2) . .
O1 C15 C16 C12 177.78(14) . .
C14 C15 C16 C12 -2.2(2) . .
O1 C15 C16 C1 -2.4(2) . 2_666
C14 C15 C16 C1 177.60(15) . 2_666
C11 C12 C16 C15 2.6(2) . .
C7 C12 C16 C15 -176.68(15) . .
C11 C12 C16 C1 -177.25(15) . 2_666
C7 C12 C16 C1 3.5(2) . 2_666
C15 O1 C17 C18 173.34(14) . .
O1 C17 C18 C19 -175.22(14) . .
C17 C18 C19 C20 -179.10(16) . .
C18 C19 C20 C21 -176.62(15) . .
C19 C20 C21 C22 -173.96(16) . .
C5 C6 C23 C28 105.82(18) . .
C7 C6 C23 C28 -74.5(2) . .
C5 C6 C23 C24 -72.0(2) . .
C7 C6 C23 C24 107.71(18) . .
C28 C23 C24 F1 179.81(14) . .
C6 C23 C24 F1 -2.2(2) . .
C28 C23 C24 C25 -1.7(2) . .
C6 C23 C24 C25 176.25(15) . .
F1 C24 C25 F2 -2.2(2) . .
C23 C24 C25 F2 179.29(14) . .
F1 C24 C25 C26 177.60(15) . .
C23 C24 C25 C26 -0.9(3) . .
F2 C25 C26 F3 3.1(2) . .
C24 C25 C26 F3 -176.69(15) . .
F2 C25 C26 C27 -177.34(15) . .
C24 C25 C26 C27 2.9(3) . .
F3 C26 C27 F4 -1.5(3) . .
C25 C26 C27 F4 178.92(15) . .
F3 C26 C27 C28 177.41(15) . .
C25 C26 C27 C28 -2.2(3) . .
F4 C27 C28 C23 178.32(15) . .
C26 C27 C28 C23 -0.6(3) . .
F4 C27 C28 F5 -2.4(2) . .
C26 C27 C28 F5 178.65(15) . .
C24 C23 C28 C27 2.5(2) . .
C6 C23 C28 C27 -175.49(15) . .
C24 C23 C28 F5 -176.77(14) . .
C6 C23 C28 F5 5.3(2) . .
C3S C1S C2S C3S 0.1(3) 2_657 .
C4S C1S C2S C3S 177.1(2) . .
C1S C2S C3S C1S -0.1(3) . 2_657
