#------------------------------------------------------------------------------
#$Date: 2018-09-09 04:38:09 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102821.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_7102821
loop_
_publ_author_name
'Morimoto, Masakazu'
'Kobatake, Seiya'
'Irie, Masahiro'
_publ_section_title
;
 Absolute asymmetric photocyclization in chiral diarylethene co-crystals
 with octafluoronaphthalene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              335
_journal_page_last               337
_journal_paper_doi               10.1039/b713694c
_journal_year                    2008
_chemical_formula_sum            'C55 H22 F22 S2'
_chemical_formula_weight         1164.85
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.026(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   37.128(5)
_cell_length_b                   8.4977(11)
_cell_length_c                   7.3472(9)
_cell_measurement_reflns_used    4116
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.21
_cell_volume                     2305.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7540
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        1
_diffrn_standards_number         119
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0908P)²+1.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                4529
_reflns_number_total             4830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713694c.txt
_cod_data_source_block           P-1aNpF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7102821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.97932(14) 0.1860(9) 0.2133(7) 0.0190(11) Uani 0.50 1 d P A 1
C2A C 0.96597(18) 0.3297(9) 0.1594(10) 0.0211(12) Uani 0.50 1 d P A 1
C3A C 0.92671(13) 0.3312(6) 0.1376(9) 0.0217(10) Uani 0.50 1 d P A 1
H3A H 0.9130 0.4224 0.1010 0.026 Uiso 0.50 1 calc PR A 1
C4A C 0.91125(13) 0.1930(7) 0.1734(8) 0.0180(11) Uiso 0.50 1 d P A 1
C5A C 1.01770(13) 0.1307(8) 0.2605(8) 0.0306(12) Uani 0.50 1 d P A 1
H5A H 1.0323 0.2167 0.3187 0.046 Uiso 0.50 1 calc PR A 1
H5B H 1.0279 0.0981 0.1486 0.046 Uiso 0.50 1 calc PR A 1
H5C H 1.0180 0.0414 0.3450 0.046 Uiso 0.50 1 calc PR A 1
C6A C 0.98766(15) 0.4681(7) 0.1368(9) 0.0336(12) Uani 0.50 1 d P A 1
C7A C 0.97871(16) 0.6222(8) 0.2267(12) 0.0493(18) Uani 0.50 1 d P A 1
S1A S 0.94476(3) 0.0556(2) 0.23896(18) 0.0229(3) Uani 0.50 1 d P A 1
F1A F 0.9829(3) 0.6094(9) 0.4118(10) 0.145(4) Uani 0.50 1 d P . 1
F2A F 0.94723(15) 0.6674(7) 0.1932(15) 0.098(3) Uani 0.50 1 d P A 1
C1B C 0.97831(19) 0.2666(12) 0.1785(9) 0.0247(13) Uani 0.50 1 d P A 2
C2B C 0.96241(14) 0.3667(7) 0.0507(10) 0.0261(11) Uani 0.50 1 d P A 2
C3B C 0.92311(12) 0.3497(6) 0.0282(9) 0.0211(10) Uani 0.50 1 d P A 2
H3B H 0.9075 0.4131 -0.0520 0.025 Uiso 0.50 1 calc PR A 2
C4B C 0.91137(14) 0.2358(8) 0.1320(8) 0.0186(11) Uiso 0.50 1 d P A 2
C5B C 1.01747(14) 0.2508(10) 0.2522(8) 0.0357(14) Uani 0.50 1 d P A 2
H5D H 1.0193 0.2337 0.3848 0.054 Uiso 0.50 1 calc PR A 2
H5E H 1.0305 0.3472 0.2263 0.054 Uiso 0.50 1 calc PR A 2
H5F H 1.0282 0.1611 0.1936 0.054 Uiso 0.50 1 calc PR A 2
C6B C 0.98043(16) 0.4807(6) -0.0563(9) 0.0344(13) Uani 0.50 1 d P . 2
C7B C 0.96479(17) 0.6406(8) -0.0918(13) 0.056(2) Uani 0.50 1 d P . 2
S1B S 0.94692(3) 0.1481(2) 0.26611(19) 0.0300(3) Uani 0.50 1 d P A 2
F1B F 0.95234(17) 0.7022(7) 0.0531(12) 0.091(2) Uani 0.50 1 d P B 2
F2B F 0.93431(12) 0.6412(6) -0.2018(11) 0.094(2) Uani 0.50 1 d P C 2
C8 C 1.0066(3) 0.7381(13) 0.1689(15) 0.075(3) Uiso 0.50 1 d P . .
C9 C 0.87229(7) 0.1776(4) 0.1619(4) 0.0286(6) Uani 1 1 d . . .
C10 C 0.85030(8) 0.2980(4) 0.2127(4) 0.0344(7) Uani 1 1 d . A .
H10 H 0.8606 0.3985 0.2414 0.041 Uiso 1 1 calc R . .
C11 C 0.81331(7) 0.2749(3) 0.2225(4) 0.0272(5) Uani 1 1 d . . .
H11 H 0.7988 0.3600 0.2565 0.033 Uiso 1 1 calc R A .
C12 C 0.79765(6) 0.1317(3) 0.1839(3) 0.0240(5) Uani 1 1 d . A .
H12 H 0.7725 0.1174 0.1925 0.029 Uiso 1 1 calc R . .
C13 C 0.81898(7) 0.0044(3) 0.1311(3) 0.0235(5) Uani 1 1 d . . .
C14 C 0.80298(8) -0.1441(3) 0.0898(4) 0.0304(6) Uani 1 1 d . A .
H14 H 0.7779 -0.1592 0.1002 0.036 Uiso 1 1 calc R . .
C15 C 0.82332(10) -0.2663(4) 0.0351(4) 0.0396(7) Uani 1 1 d . . .
H15 H 0.8124 -0.3661 0.0094 0.048 Uiso 1 1 calc R A .
C16 C 0.86030(10) -0.2442(4) 0.0167(4) 0.0406(8) Uani 1 1 d . A .
H16 H 0.8742 -0.3290 -0.0233 0.049 Uiso 1 1 calc R . .
C17 C 0.87644(8) -0.1026(4) 0.0555(4) 0.0333(7) Uani 1 1 d . . .
H17 H 0.9014 -0.0902 0.0418 0.040 Uiso 1 1 calc R A .
C18 C 0.85667(7) 0.0274(3) 0.1162(3) 0.0242(5) Uani 1 1 d . A .
F3 F 1.01632(17) 0.8475(9) 0.2839(13) 0.120(3) Uani 0.50 1 d P A .
F4 F 0.9881(2) 0.8212(10) 0.0226(15) 0.139(4) Uani 0.50 1 d P . .
C19 C 0.86458(7) 0.1777(3) 0.6595(4) 0.0294(6) Uani 1 1 d . . .
C20 C 0.84281(8) 0.2920(3) 0.7186(4) 0.0335(6) Uani 1 1 d . . .
C21 C 0.80654(8) 0.2610(3) 0.7378(4) 0.0300(6) Uani 1 1 d . . .
C22 C 0.79276(6) 0.1164(3) 0.7000(3) 0.0247(5) Uani 1 1 d . . .
C23 C 0.81376(7) -0.0054(3) 0.6367(3) 0.0223(5) Uani 1 1 d . . .
C24 C 0.80039(7) -0.1579(3) 0.5904(3) 0.0261(5) Uani 1 1 d . . .
C25 C 0.82205(8) -0.2708(3) 0.5313(4) 0.0302(6) Uani 1 1 d . . .
C26 C 0.85868(8) -0.2405(3) 0.5163(3) 0.0266(5) Uani 1 1 d . . .
C27 C 0.87292(7) -0.0972(3) 0.5593(3) 0.0262(5) Uani 1 1 d . . .
C28 C 0.85112(7) 0.0253(3) 0.6179(3) 0.0221(5) Uani 1 1 d . . .
F5 F 0.89908(5) 0.2136(2) 0.6411(3) 0.0463(5) Uani 1 1 d . . .
F6 F 0.85587(6) 0.4360(2) 0.7593(3) 0.0531(6) Uani 1 1 d . . .
F7 F 0.78601(5) 0.3757(2) 0.7961(3) 0.0411(4) Uani 1 1 d . . .
F8 F 0.75789(4) 0.0901(2) 0.7258(2) 0.0349(4) Uani 1 1 d . . .
F9 F 0.76550(5) -0.1910(2) 0.6028(3) 0.0405(4) Uani 1 1 d . . .
F10 F 0.80888(5) -0.4140(2) 0.4871(3) 0.0456(5) Uani 1 1 d . . .
F11 F 0.87948(5) -0.3564(2) 0.4608(2) 0.0375(4) Uani 1 1 d . . .
F12 F 0.90813(4) -0.0738(2) 0.5465(3) 0.0384(4) 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'
H H 0.0000 0.0000 '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'
S S 0.1246 0.1234 '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
C2A C1A C5A 130.8(6) . . ?
C2A C1A S1A 110.9(4) . . ?
C5A C1A S1A 118.2(6) . . ?
C1A C2A C6A 125.0(6) . . ?
C1A C2A C3A 111.8(5) . . ?
C6A C2A C3A 123.1(7) . . ?
C4A C3A C2A 114.5(5) . . ?
C4A C3A H3A 122.7 . . ?
C2A C3A H3A 122.7 . . ?
C3A C4A C9 120.8(5) . . ?
C3A C4A S1A 109.5(4) . . ?
C9 C4A S1A 129.7(4) . . ?
C2A C6A C7A 120.1(5) . . ?
F2A C7A F1A 103.5(8) . . ?
F2A C7A C6A 115.4(6) . . ?
F1A C7A C6A 111.1(6) . . ?
F2A C7A C8 113.7(8) . . ?
F1A C7A C8 108.7(8) . . ?
C6A C7A C8 104.5(6) . . ?
C1A S1A C4A 93.3(3) . . ?
C7A F1A F1A 139.1(11) . 2_756 ?
C2B C1B C5B 129.8(7) . . ?
C2B C1B S1B 111.4(5) . . ?
C5B C1B S1B 118.8(7) . . ?
C1B C2B C6B 126.9(5) . . ?
C1B C2B C3B 112.0(6) . . ?
C6B C2B C3B 121.1(6) . . ?
C4B C3B C2B 113.0(6) . . ?
C4B C3B H3B 123.5 . . ?
C2B C3B H3B 123.5 . . ?
C3B C4B C9 132.1(5) . . ?
C3B C4B S1B 111.3(4) . . ?
C9 C4B S1B 116.5(4) . . ?
C1B C5B H5D 109.5 . . ?
C1B C5B H5E 109.5 . . ?
H5D C5B H5E 109.5 . . ?
C1B C5B H5F 109.5 . . ?
H5D C5B H5F 109.5 . . ?
H5E C5B H5F 109.5 . . ?
C2B C6B C7B 120.6(5) . . ?
C2B C6B C6B 99.5(5) . 2_755 ?
C7B C6B C6B 114.1(4) . 2_755 ?
F1B C7B F2B 98.2(6) . . ?
F1B C7B C6B 112.6(7) . . ?
F2B C7B C6B 113.8(6) . . ?
F1B C7B C8 114.1(7) . 2_755 ?
F2B C7B C8 111.2(8) . 2_755 ?
C6B C7B C8 106.9(6) . 2_755 ?
C1B S1B C4B 92.4(4) . . ?
F3 C8 F4 102.8(10) . . ?
F3 C8 C7B 119.1(9) . 2_755 ?
F4 C8 C7B 107.3(9) . 2_755 ?
F3 C8 C7A 115.9(9) . . ?
F4 C8 C7A 104.2(8) . . ?
C7B C8 C7A 106.1(8) 2_755 . ?
F3 C8 F4 101.9(9) . 2_755 ?
C7B C8 F4 75.9(7) 2_755 2_755 ?
C7A C8 F4 132.8(9) . 2_755 ?
C10 C9 C18 119.2(2) . . ?
C10 C9 C4A 122.1(3) . . ?
C18 C9 C4A 118.3(3) . . ?
C10 C9 C4B 112.7(3) . . ?
C18 C9 C4B 127.4(3) . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 C18 119.9(2) . . ?
C12 C13 C18 119.7(2) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C9 123.9(2) . . ?
C17 C18 C13 117.3(3) . . ?
C9 C18 C13 118.8(2) . . ?
F4 F4 C8 82.7(12) 2_755 . ?
F4 F4 C8 60.2(10) 2_755 2_755 ?
C8 F4 C8 110.7(9) . 2_755 ?
F5 C19 C20 118.4(2) . . ?
F5 C19 C28 120.6(2) . . ?
C20 C19 C28 121.0(2) . . ?
F6 C20 C19 120.6(3) . . ?
F6 C20 C21 118.8(3) . . ?
C19 C20 C21 120.6(3) . . ?
F7 C21 C22 120.9(3) . . ?
F7 C21 C20 119.0(3) . . ?
C22 C21 C20 120.1(2) . . ?
F8 C22 C21 118.1(2) . . ?
F8 C22 C23 120.0(2) . . ?
C21 C22 C23 121.9(2) . . ?
C22 C23 C24 124.1(2) . . ?
C22 C23 C28 118.3(2) . . ?
C24 C23 C28 117.5(2) . . ?
F9 C24 C25 119.0(2) . . ?
F9 C24 C23 119.6(2) . . ?
C25 C24 C23 121.4(2) . . ?
F10 C25 C24 120.6(3) . . ?
F10 C25 C26 118.8(3) . . ?
C24 C25 C26 120.7(3) . . ?
F11 C26 C27 120.6(2) . . ?
F11 C26 C25 118.9(3) . . ?
C27 C26 C25 120.5(2) . . ?
F12 C27 C26 118.7(2) . . ?
F12 C27 C28 120.5(2) . . ?
C26 C27 C28 120.8(2) . . ?
C19 C28 C27 122.8(2) . . ?
C19 C28 C23 118.1(2) . . ?
C27 C28 C23 119.1(2) . . ?
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
C1A C2A 1.361(9) . ?
C1A C5A 1.506(7) . ?
C1A S1A 1.721(6) . ?
C2A C6A 1.445(9) . ?
C2A C3A 1.450(8) . ?
C3A C4A 1.345(8) . ?
C3A H3A 0.9500 . ?
C4A C9 1.446(5) . ?
C4A S1A 1.737(6) . ?
C5A H5A 0.9800 . ?
C5A H5B 0.9800 . ?
C5A H5C 0.9800 . ?
C6A C7A 1.519(8) . ?
C7A F2A 1.230(8) . ?
C7A F1A 1.357(11) . ?
C7A C8 1.522(13) . ?
F1A F1A 1.715(19) 2_756 ?
C1B C2B 1.355(11) . ?
C1B C5B 1.503(9) . ?
C1B S1B 1.716(7) . ?
C2B C6B 1.454(9) . ?
C2B C3B 1.458(7) . ?
C3B C4B 1.334(9) . ?
C3B H3B 0.9500 . ?
C4B C9 1.570(6) . ?
C4B S1B 1.731(6) . ?
C5B H5D 0.9800 . ?
C5B H5E 0.9800 . ?
C5B H5F 0.9800 . ?
C6B C7B 1.490(8) . ?
C6B C6B 1.595(12) 2_755 ?
C7B F1B 1.313(11) . ?
C7B F2B 1.320(9) . ?
C7B C8 1.503(13) 2_755 ?
C8 F3 1.282(12) . ?
C8 F4 1.404(14) . ?
C8 C7B 1.503(13) 2_755 ?
C8 F4 1.605(15) 2_755 ?
C9 C10 1.384(4) . ?
C9 C18 1.428(4) . ?
C10 C11 1.397(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.419(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(4) . ?
C13 C18 1.428(4) . ?
C14 C15 1.369(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.424(4) . ?
C17 H17 0.9500 . ?
F4 F4 0.977(13) 2_755 ?
F4 C8 1.605(15) 2_755 ?
C19 F5 1.337(3) . ?
C19 C20 1.364(4) . ?
C19 C28 1.410(4) . ?
C20 F6 1.338(3) . ?
C20 C21 1.393(4) . ?
C21 F7 1.336(3) . ?
C21 C22 1.349(4) . ?
C22 F8 1.347(3) . ?
C22 C23 1.405(4) . ?
C23 C24 1.416(4) . ?
C23 C28 1.432(3) . ?
C24 F9 1.338(3) . ?
C24 C25 1.353(4) . ?
C25 F10 1.339(3) . ?
C25 C26 1.400(4) . ?
C26 F11 1.341(3) . ?
C26 C27 1.352(4) . ?
C27 F12 1.335(3) . ?
C27 C28 1.413(3) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A C1A C2A C6A -0.6(11) . . . . ?
S1A C1A C2A C6A 175.9(5) . . . . ?
C5A C1A C2A C3A -177.0(5) . . . . ?
S1A C1A C2A C3A -0.5(7) . . . . ?
C1A C2A C3A C4A -0.2(8) . . . . ?
C6A C2A C3A C4A -176.7(6) . . . . ?
C2A C3A C4A C9 178.5(5) . . . . ?
C2A C3A C4A S1A 0.8(6) . . . . ?
C1A C2A C6A C7A -129.3(7) . . . . ?
C3A C2A C6A C7A 46.7(10) . . . . ?
C2A C6A C7A F2A -53.3(12) . . . . ?
C2A C6A C7A F1A 64.0(9) . . . . ?
C2A C6A C7A C8 -178.9(7) . . . . ?
C2A C1A S1A C4A 0.8(5) . . . . ?
C5A C1A S1A C4A 177.8(4) . . . . ?
C3A C4A S1A C1A -0.9(4) . . . . ?
C9 C4A S1A C1A -178.3(5) . . . . ?
F2A C7A F1A F1A -157.1(4) . . . 2_756 ?
C6A C7A F1A F1A 78.6(7) . . . 2_756 ?
C8 C7A F1A F1A -35.9(9) . . . 2_756 ?
C5B C1B C2B C6B 3.8(12) . . . . ?
S1B C1B C2B C6B -178.1(5) . . . . ?
C5B C1B C2B C3B -176.1(6) . . . . ?
S1B C1B C2B C3B 2.1(7) . . . . ?
C1B C2B C3B C4B -2.5(8) . . . . ?
C6B C2B C3B C4B 177.6(5) . . . . ?
C2B C3B C4B C9 177.2(5) . . . . ?
C2B C3B C4B S1B 1.8(6) . . . . ?
C1B C2B C6B C7B -139.2(7) . . . . ?
C3B C2B C6B C7B 40.6(9) . . . . ?
C1B C2B C6B C6B -13.8(8) . . . 2_755 ?
C3B C2B C6B C6B 166.1(5) . . . 2_755 ?
C2B C6B C7B F1B 42.0(9) . . . . ?
C6B C6B C7B F1B -76.4(9) 2_755 . . . ?
C2B C6B C7B F2B -68.7(10) . . . . ?
C6B C6B C7B F2B 172.9(7) 2_755 . . . ?
C2B C6B C7B C8 168.1(7) . . . 2_755 ?
C6B C6B C7B C8 49.7(11) 2_755 . . 2_755 ?
C2B C1B S1B C4B -0.9(6) . . . . ?
C5B C1B S1B C4B 177.4(5) . . . . ?
C3B C4B S1B C1B -0.5(5) . . . . ?
C9 C4B S1B C1B -176.7(4) . . . . ?
F2A C7A C8 F3 84.8(12) . . . . ?
F1A C7A C8 F3 -29.9(11) . . . . ?
C6A C7A C8 F3 -148.6(9) . . . . ?
F2A C7A C8 F4 -27.4(11) . . . . ?
F1A C7A C8 F4 -142.1(8) . . . . ?
C6A C7A C8 F4 99.3(9) . . . . ?
F2A C7A C8 C7B -140.5(8) . . . 2_755 ?
F1A C7A C8 C7B 104.8(8) . . . 2_755 ?
C6A C7A C8 C7B -13.9(9) . . . 2_755 ?
F2A C7A C8 F4 -55.0(14) . . . 2_755 ?
F1A C7A C8 F4 -169.7(10) . . . 2_755 ?
C6A C7A C8 F4 71.6(12) . . . 2_755 ?
C3A C4A C9 C10 -35.9(7) . . . . ?
S1A C4A C9 C10 141.2(4) . . . . ?
C3A C4A C9 C18 151.3(4) . . . . ?
S1A C4A C9 C18 -31.6(6) . . . . ?
C3A C4A C9 C4B 25.3(9) . . . . ?
S1A C4A C9 C4B -157.6(14) . . . . ?
C3B C4B C9 C10 -53.9(6) . . . . ?
S1B C4B C9 C10 121.3(3) . . . . ?
C3B C4B C9 C18 115.8(6) . . . . ?
S1B C4B C9 C18 -69.0(4) . . . . ?
C3B C4B C9 C4A 179.7(15) . . . . ?
S1B C4B C9 C4A -5.2(8) . . . . ?
C18 C9 C10 C11 0.9(4) . . . . ?
C4A C9 C10 C11 -171.9(4) . . . . ?
C4B C9 C10 C11 171.5(3) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 -179.6(2) . . . . ?
C11 C12 C13 C18 -0.9(4) . . . . ?
C12 C13 C14 C15 178.6(2) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C9 178.9(3) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C10 C9 C18 C17 177.5(2) . . . . ?
C4A C9 C18 C17 -9.5(5) . . . . ?
C4B C9 C18 C17 8.4(5) . . . . ?
C10 C9 C18 C13 -2.4(4) . . . . ?
C4A C9 C18 C13 170.7(3) . . . . ?
C4B C9 C18 C13 -171.5(4) . . . . ?
C14 C13 C18 C17 1.3(3) . . . . ?
C12 C13 C18 C17 -177.5(2) . . . . ?
C14 C13 C18 C9 -178.9(2) . . . . ?
C12 C13 C18 C9 2.4(3) . . . . ?
F3 C8 F4 F4 93.0(10) . . . 2_755 ?
C7B C8 F4 F4 -33.4(9) 2_755 . . 2_755 ?
C7A C8 F4 F4 -145.6(9) . . . 2_755 ?
F3 C8 F4 C8 147.2(10) . . . 2_755 ?
C7B C8 F4 C8 20.8(10) 2_755 . . 2_755 ?
C7A C8 F4 C8 -91.4(6) . . . 2_755 ?
F4 C8 F4 C8 54.2(7) 2_755 . . 2_755 ?
F5 C19 C20 F6 -0.9(5) . . . . ?
C28 C19 C20 F6 179.4(3) . . . . ?
F5 C19 C20 C21 179.2(3) . . . . ?
C28 C19 C20 C21 -0.5(5) . . . . ?
F6 C20 C21 F7 0.0(4) . . . . ?
C19 C20 C21 F7 179.9(3) . . . . ?
F6 C20 C21 C22 -179.1(3) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
F7 C21 C22 F8 -1.2(4) . . . . ?
C20 C21 C22 F8 177.9(2) . . . . ?
F7 C21 C22 C23 179.4(2) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
F8 C22 C23 C24 2.3(4) . . . . ?
C21 C22 C23 C24 -178.2(2) . . . . ?
F8 C22 C23 C28 -177.5(2) . . . . ?
C21 C22 C23 C28 1.9(4) . . . . ?
C22 C23 C24 F9 1.4(4) . . . . ?
C28 C23 C24 F9 -178.8(2) . . . . ?
C22 C23 C24 C25 -179.6(2) . . . . ?
C28 C23 C24 C25 0.3(4) . . . . ?
F9 C24 C25 F10 -0.5(4) . . . . ?
C23 C24 C25 F10 -179.6(2) . . . . ?
F9 C24 C25 C26 179.9(2) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
F10 C25 C26 F11 -1.0(4) . . . . ?
C24 C25 C26 F11 178.6(2) . . . . ?
F10 C25 C26 C27 179.9(2) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
F11 C26 C27 F12 -0.4(4) . . . . ?
C25 C26 C27 F12 178.7(2) . . . . ?
F11 C26 C27 C28 -180.0(2) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
F5 C19 C28 C27 1.4(4) . . . . ?
C20 C19 C28 C27 -178.9(3) . . . . ?
F5 C19 C28 C23 -178.8(2) . . . . ?
C20 C19 C28 C23 0.9(4) . . . . ?
F12 C27 C28 C19 2.2(4) . . . . ?
C26 C27 C28 C19 -178.3(2) . . . . ?
F12 C27 C28 C23 -177.7(2) . . . . ?
C26 C27 C28 C23 1.9(4) . . . . ?
C22 C23 C28 C19 -1.6(3) . . . . ?
C24 C23 C28 C19 178.6(2) . . . . ?
C22 C23 C28 C27 178.3(2) . . . . ?
C24 C23 C28 C27 -1.6(3) . . . . ?
