#------------------------------------------------------------------------------
#$Date: 2018-09-12 16:15:27 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/70/7117009.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_7117009
loop_
_publ_author_name
'Eller, Christina'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Stephan, Douglas W.'
'Erker, Gerhard'
_publ_section_title
;
 Thiophene synthesis via 1,1-carboboration
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   33
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7226
_journal_page_last               7229
_journal_paper_doi               10.1039/c5cc01806d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C38 H21 F5 S2'
_chemical_formula_weight         636.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.467(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.2352(8)
_cell_length_b                   6.6395(3)
_cell_length_c                   22.4410(6)
_cell_measurement_reflns_used    5272
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     5868.0(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40096
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0412P)²+6.8808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                3414
_reflns_number_total             5052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01806d2.cif
_cod_data_source_block           erk7478
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7117009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.185630(17) 0.16491(12) 0.36609(3) 0.0445(2) Uani 1 1 d . . .
S2 S 0.051740(19) -0.20351(14) 0.33599(4) 0.0570(2) Uani 1 1 d . . .
H01 H 0.0334(8) -0.083(5) 0.2929(15) 0.068 Uiso 1 1 d . . .
C1 C 0.16068(7) 0.2771(4) 0.28701(13) 0.0404(7) Uani 1 1 d . . .
C2 C 0.12705(7) 0.2287(4) 0.25903(13) 0.0383(6) Uani 1 1 d . . .
C3 C 0.12032(6) 0.0995(4) 0.30291(12) 0.0365(6) Uani 1 1 d . . .
C4 C 0.15056(6) 0.0467(4) 0.36255(13) 0.0379(6) Uani 1 1 d . . .
C5 C 0.15164(6) -0.0918(4) 0.41045(12) 0.0374(6) Uani 1 1 d . . .
C6 C 0.12108(7) -0.1787(4) 0.39832(12) 0.0389(6) Uani 1 1 d . . .
C7 C 0.08988(7) -0.1134(4) 0.34153(13) 0.0396(7) Uani 1 1 d . . .
C8 C 0.08898(6) 0.0245(4) 0.29368(12) 0.0368(6) Uani 1 1 d . . .
C11 C 0.17711(7) 0.4027(4) 0.25713(13) 0.0425(7) Uani 1 1 d . . .
C12 C 0.16849(8) 0.6050(5) 0.24248(15) 0.0523(8) Uani 1 1 d . . .
H12 H 0.1526 0.6634 0.2529 0.063 Uiso 1 1 calc R . .
C13 C 0.18326(9) 0.7209(5) 0.21257(17) 0.0660(10) Uani 1 1 d . . .
H13 H 0.1773 0.8575 0.2028 0.079 Uiso 1 1 calc R . .
C14 C 0.20647(9) 0.6369(6) 0.19726(17) 0.0705(11) Uani 1 1 d . . .
H14 H 0.2160 0.7154 0.1761 0.085 Uiso 1 1 calc R . .
C15 C 0.21583(8) 0.4381(6) 0.21269(17) 0.0660(10) Uani 1 1 d . . .
H15 H 0.2320 0.3814 0.2027 0.079 Uiso 1 1 calc R . .
C16 C 0.20139(7) 0.3224(5) 0.24292(15) 0.0517(8) Uani 1 1 d . . .
H16 H 0.2081 0.1873 0.2540 0.062 Uiso 1 1 calc R . .
C21 C 0.10213(6) 0.2759(4) 0.18630(12) 0.0356(6) Uani 1 1 d . . .
F22 F 0.08935(4) 0.5964(3) 0.21049(8) 0.0628(5) Uani 1 1 d . . .
C22 C 0.08471(7) 0.4528(4) 0.16446(14) 0.0442(7) Uani 1 1 d . . .
F23 F 0.04507(5) 0.6650(3) 0.07674(9) 0.0766(6) Uani 1 1 d . . .
C23 C 0.06160(7) 0.4888(4) 0.09629(15) 0.0496(8) Uani 1 1 d . . .
F24 F 0.03377(5) 0.3790(3) -0.01767(8) 0.0703(6) Uani 1 1 d . . .
C24 C 0.05582(7) 0.3442(5) 0.04847(13) 0.0486(8) Uani 1 1 d . . .
F25 F 0.06742(5) 0.0239(3) 0.02118(8) 0.0699(6) Uani 1 1 d . . .
C25 C 0.07264(7) 0.1651(5) 0.06810(14) 0.0463(7) Uani 1 1 d . . .
F26 F 0.11168(5) -0.0455(3) 0.15369(8) 0.0630(5) Uani 1 1 d . . .
C26 C 0.09550(7) 0.1337(4) 0.13591(13) 0.0421(7) Uani 1 1 d . . .
C31 C 0.18468(7) -0.1438(5) 0.47189(13) 0.0421(7) Uani 1 1 d . . .
C32 C 0.20234(7) 0.0029(5) 0.52081(14) 0.0536(8) Uani 1 1 d . . .
H32 H 0.1935 0.1340 0.5149 0.064 Uiso 1 1 calc R . .
C33 C 0.23317(8) -0.0439(7) 0.57868(16) 0.0674(10) Uani 1 1 d . . .
H33 H 0.2451 0.0555 0.6117 0.081 Uiso 1 1 calc R . .
C34 C 0.24603(8) -0.2360(7) 0.58718(17) 0.0695(11) Uani 1 1 d . . .
H34 H 0.2667 -0.2677 0.6263 0.083 Uiso 1 1 calc R . .
C35 C 0.22878(8) -0.3825(6) 0.53879(17) 0.0637(10) Uani 1 1 d . . .
H35 H 0.2378 -0.5133 0.5448 0.076 Uiso 1 1 calc R . .
C36 C 0.19812(7) -0.3364(5) 0.48115(15) 0.0506(8) Uani 1 1 d . . .
H36 H 0.1864 -0.4363 0.4482 0.061 Uiso 1 1 calc R . .
C41 C 0.12092(6) -0.3361(4) 0.44544(13) 0.0386(6) Uani 1 1 d . . .
C42 C 0.13099(7) -0.2937(5) 0.51368(13) 0.0445(7) Uani 1 1 d . . .
H42 H 0.1376 -0.1623 0.5306 0.053 Uiso 1 1 calc R . .
C43 C 0.13128(8) -0.4445(5) 0.55633(15) 0.0518(8) Uani 1 1 d . . .
H43 H 0.1384 -0.4151 0.6024 0.062 Uiso 1 1 calc R . .
C44 C 0.12131(8) -0.6370(5) 0.53235(16) 0.0580(9) Uani 1 1 d . . .
H44 H 0.1214 -0.7384 0.5617 0.070 Uiso 1 1 calc R . .
C45 C 0.11117(9) -0.6801(5) 0.46517(16) 0.0608(9) Uani 1 1 d . . .
H45 H 0.1039 -0.8108 0.4482 0.073 Uiso 1 1 calc R . .
C46 C 0.11164(8) -0.5315(5) 0.42244(15) 0.0514(8) Uani 1 1 d . . .
H46 H 0.1055 -0.5638 0.3770 0.062 Uiso 1 1 calc R . .
C51 C 0.05593(6) 0.0988(4) 0.23588(13) 0.0391(6) Uani 1 1 d . . .
C52 C 0.03741(7) -0.0168(5) 0.17790(14) 0.0523(8) Uani 1 1 d . . .
H52 H 0.0453 -0.1453 0.1750 0.063 Uiso 1 1 calc R . .
C53 C 0.00738(8) 0.0543(6) 0.12412(16) 0.0611(9) Uani 1 1 d . . .
H53 H -0.0047 -0.0251 0.0847 0.073 Uiso 1 1 calc R . .
C54 C -0.00477(8) 0.2388(6) 0.12793(17) 0.0601(9) Uani 1 1 d . . .
H54 H -0.0253 0.2864 0.0914 0.072 Uiso 1 1 calc R . .
C55 C 0.01294(8) 0.3542(6) 0.18516(18) 0.0661(10) Uani 1 1 d . . .
H55 H 0.0046 0.4815 0.1880 0.079 Uiso 1 1 calc R . .
C56 C 0.04323(8) 0.2844(5) 0.23918(16) 0.0563(8) Uani 1 1 d . . .
H56 H 0.0552 0.3647 0.2784 0.068 Uiso 1 1 calc R . .
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'
S S 0.3331 0.5567 '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
C1 S1 C4 91.57(13) . .
C7 S2 H01 95.4(15) . .
C2 C1 C11 128.1(2) . .
C2 C1 S1 112.7(2) . .
C11 C1 S1 119.15(19) . .
C1 C2 C3 112.7(2) . .
C1 C2 C21 121.6(2) . .
C3 C2 C21 124.8(2) . .
C4 C3 C8 119.0(2) . .
C4 C3 C2 111.3(2) . .
C8 C3 C2 129.7(2) . .
C5 C4 C3 123.0(2) . .
C5 C4 S1 125.24(19) . .
C3 C4 S1 111.7(2) . .
C6 C5 C4 117.8(2) . .
C6 C5 C31 122.0(2) . .
C4 C5 C31 120.2(2) . .
C5 C6 C7 119.9(2) . .
C5 C6 C41 120.1(2) . .
C7 C6 C41 120.0(2) . .
C8 C7 C6 121.9(2) . .
C8 C7 S2 120.57(19) . .
C6 C7 S2 117.5(2) . .
C7 C8 C3 118.0(2) . .
C7 C8 C51 121.3(2) . .
C3 C8 C51 120.7(2) . .
C12 C11 C16 118.5(3) . .
C12 C11 C1 120.4(3) . .
C16 C11 C1 121.1(3) . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 120.3(3) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 120.3(3) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C16 119.7(3) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C15 C16 C11 121.0(3) . .
C15 C16 H16 119.5 . .
C11 C16 H16 119.5 . .
C22 C21 C26 116.0(2) . .
C22 C21 C2 124.5(2) . .
C26 C21 C2 119.5(2) . .
F22 C22 C21 119.4(2) . .
F22 C22 C23 118.3(3) . .
C21 C22 C23 122.3(3) . .
F23 C23 C24 119.7(2) . .
F23 C23 C22 120.6(3) . .
C24 C23 C22 119.7(3) . .
F24 C24 C25 120.1(3) . .
F24 C24 C23 120.0(3) . .
C25 C24 C23 119.9(2) . .
F25 C25 C24 120.1(2) . .
F25 C25 C26 120.7(3) . .
C24 C25 C26 119.2(3) . .
F26 C26 C25 117.7(2) . .
F26 C26 C21 119.4(2) . .
C25 C26 C21 122.9(3) . .
C36 C31 C32 119.2(3) . .
C36 C31 C5 121.2(3) . .
C32 C31 C5 119.6(3) . .
C31 C32 C33 120.2(3) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C34 C33 C32 119.8(3) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 120.5(3) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C34 C35 C36 119.8(3) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C31 C36 C35 120.4(3) . .
C31 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C46 C41 C42 118.3(3) . .
C46 C41 C6 120.0(2) . .
C42 C41 C6 121.7(3) . .
C43 C42 C41 120.1(3) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C44 C43 C42 120.9(3) . .
C44 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
C45 C44 C43 119.5(3) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C46 120.1(3) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C41 C46 C45 121.0(3) . .
C41 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
C56 C51 C52 118.1(3) . .
C56 C51 C8 120.8(2) . .
C52 C51 C8 121.0(3) . .
C53 C52 C51 120.8(3) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C54 C53 C52 120.4(3) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C53 C54 C55 119.7(3) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C54 C55 C56 120.3(3) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C51 C56 C55 120.7(3) . .
C51 C56 H56 119.7 . .
C55 C56 H56 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.734(3) .
S1 C4 1.737(3) .
S2 C7 1.772(3) .
S2 H01 1.22(3) .
C1 C2 1.368(4) .
C1 C11 1.479(4) .
C2 C3 1.447(4) .
C2 C21 1.491(3) .
C3 C4 1.409(3) .
C3 C8 1.418(4) .
C4 C5 1.397(4) .
C5 C6 1.396(4) .
C5 C31 1.492(4) .
C6 C7 1.426(4) .
C6 C41 1.489(4) .
C7 C8 1.396(4) .
C8 C51 1.501(4) .
C11 C12 1.392(4) .
C11 C16 1.392(4) .
C12 C13 1.389(5) .
C12 H12 0.9400 .
C13 C14 1.374(5) .
C13 H13 0.9400 .
C14 C15 1.377(5) .
C14 H14 0.9400 .
C15 C16 1.383(4) .
C15 H15 0.9400 .
C16 H16 0.9400 .
C21 C22 1.364(4) .
C21 C26 1.388(4) .
F22 C22 1.344(3) .
C22 C23 1.385(4) .
F23 C23 1.341(3) .
C23 C24 1.366(4) .
F24 C24 1.340(3) .
C24 C25 1.363(4) .
F25 C25 1.341(3) .
C25 C26 1.371(4) .
F26 C26 1.351(3) .
C31 C36 1.387(4) .
C31 C32 1.389(4) .
C32 C33 1.395(4) .
C32 H32 0.9400 .
C33 C34 1.376(5) .
C33 H33 0.9400 .
C34 C35 1.378(5) .
C34 H34 0.9400 .
C35 C36 1.388(4) .
C35 H35 0.9400 .
C36 H36 0.9400 .
C41 C46 1.383(4) .
C41 C42 1.395(4) .
C42 C43 1.381(4) .
C42 H42 0.9400 .
C43 C44 1.374(4) .
C43 H43 0.9400 .
C44 C45 1.373(4) .
C44 H44 0.9400 .
C45 C46 1.384(4) .
C45 H45 0.9400 .
C46 H46 0.9400 .
C51 C56 1.377(4) .
C51 C52 1.383(4) .
C52 C53 1.383(4) .
C52 H52 0.9400 .
C53 C54 1.362(5) .
C53 H53 0.9400 .
C54 C55 1.366(5) .
C54 H54 0.9400 .
C55 C56 1.388(4) .
C55 H55 0.9400 .
C56 H56 0.9400 .
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
C4 S1 C1 C2 0.5(2) . . . .
C4 S1 C1 C11 -177.5(2) . . . .
C11 C1 C2 C3 179.2(3) . . . .
S1 C1 C2 C3 1.4(3) . . . .
C11 C1 C2 C21 9.4(5) . . . .
S1 C1 C2 C21 -168.3(2) . . . .
C1 C2 C3 C4 -3.0(3) . . . .
C21 C2 C3 C4 166.3(2) . . . .
C1 C2 C3 C8 176.9(3) . . . .
C21 C2 C3 C8 -13.7(5) . . . .
C8 C3 C4 C5 6.2(4) . . . .
C2 C3 C4 C5 -173.8(3) . . . .
C8 C3 C4 S1 -176.6(2) . . . .
C2 C3 C4 S1 3.3(3) . . . .
C1 S1 C4 C5 174.8(3) . . . .
C1 S1 C4 C3 -2.2(2) . . . .
C3 C4 C5 C6 -0.8(4) . . . .
S1 C4 C5 C6 -177.5(2) . . . .
C3 C4 C5 C31 178.8(3) . . . .
S1 C4 C5 C31 2.1(4) . . . .
C4 C5 C6 C7 -5.0(4) . . . .
C31 C5 C6 C7 175.4(3) . . . .
C4 C5 C6 C41 176.4(2) . . . .
C31 C5 C6 C41 -3.2(4) . . . .
C5 C6 C7 C8 5.4(4) . . . .
C41 C6 C7 C8 -175.9(2) . . . .
C5 C6 C7 S2 -171.3(2) . . . .
C41 C6 C7 S2 7.3(3) . . . .
C6 C7 C8 C3 0.0(4) . . . .
S2 C7 C8 C3 176.7(2) . . . .
C6 C7 C8 C51 -177.3(2) . . . .
S2 C7 C8 C51 -0.7(4) . . . .
C4 C3 C8 C7 -5.6(4) . . . .
C2 C3 C8 C7 174.4(3) . . . .
C4 C3 C8 C51 171.7(2) . . . .
C2 C3 C8 C51 -8.3(4) . . . .
C2 C1 C11 C12 62.5(4) . . . .
S1 C1 C11 C12 -119.9(3) . . . .
C2 C1 C11 C16 -117.4(3) . . . .
S1 C1 C11 C16 60.2(3) . . . .
C16 C11 C12 C13 1.8(4) . . . .
C1 C11 C12 C13 -178.1(3) . . . .
C11 C12 C13 C14 0.0(5) . . . .
C12 C13 C14 C15 -1.3(5) . . . .
C13 C14 C15 C16 0.9(5) . . . .
C14 C15 C16 C11 1.0(5) . . . .
C12 C11 C16 C15 -2.3(4) . . . .
C1 C11 C16 C15 177.6(3) . . . .
C1 C2 C21 C22 -88.5(4) . . . .
C3 C2 C21 C22 103.1(3) . . . .
C1 C2 C21 C26 91.7(3) . . . .
C3 C2 C21 C26 -76.8(4) . . . .
C26 C21 C22 F22 178.8(2) . . . .
C2 C21 C22 F22 -1.1(4) . . . .
C26 C21 C22 C23 0.4(4) . . . .
C2 C21 C22 C23 -179.5(3) . . . .
F22 C22 C23 F23 1.9(5) . . . .
C21 C22 C23 F23 -179.7(3) . . . .
F22 C22 C23 C24 -178.7(3) . . . .
C21 C22 C23 C24 -0.3(5) . . . .
F23 C23 C24 F24 0.2(5) . . . .
C22 C23 C24 F24 -179.3(3) . . . .
F23 C23 C24 C25 179.8(3) . . . .
C22 C23 C24 C25 0.4(5) . . . .
F24 C24 C25 F25 0.6(4) . . . .
C23 C24 C25 F25 -179.0(3) . . . .
F24 C24 C25 C26 179.0(3) . . . .
C23 C24 C25 C26 -0.7(5) . . . .
F25 C25 C26 F26 -1.8(4) . . . .
C24 C25 C26 F26 179.8(3) . . . .
F25 C25 C26 C21 179.2(3) . . . .
C24 C25 C26 C21 0.9(5) . . . .
C22 C21 C26 F26 -179.7(3) . . . .
C2 C21 C26 F26 0.2(4) . . . .
C22 C21 C26 C25 -0.7(4) . . . .
C2 C21 C26 C25 179.2(3) . . . .
C6 C5 C31 C36 64.9(4) . . . .
C4 C5 C31 C36 -114.7(3) . . . .
C6 C5 C31 C32 -115.0(3) . . . .
C4 C5 C31 C32 65.4(4) . . . .
C36 C31 C32 C33 -0.3(5) . . . .
C5 C31 C32 C33 179.6(3) . . . .
C31 C32 C33 C34 0.0(5) . . . .
C32 C33 C34 C35 0.3(5) . . . .
C33 C34 C35 C36 -0.3(5) . . . .
C32 C31 C36 C35 0.3(4) . . . .
C5 C31 C36 C35 -179.6(3) . . . .
C34 C35 C36 C31 0.0(5) . . . .
C5 C6 C41 C46 -113.6(3) . . . .
C7 C6 C41 C46 67.8(4) . . . .
C5 C6 C41 C42 64.4(4) . . . .
C7 C6 C41 C42 -114.2(3) . . . .
C46 C41 C42 C43 -0.5(4) . . . .
C6 C41 C42 C43 -178.5(3) . . . .
C41 C42 C43 C44 -0.9(5) . . . .
C42 C43 C44 C45 0.5(5) . . . .
C43 C44 C45 C46 1.2(5) . . . .
C42 C41 C46 C45 2.2(4) . . . .
C6 C41 C46 C45 -179.7(3) . . . .
C44 C45 C46 C41 -2.6(5) . . . .
C7 C8 C51 C56 100.5(3) . . . .
C3 C8 C51 C56 -76.7(4) . . . .
C7 C8 C51 C52 -79.5(4) . . . .
C3 C8 C51 C52 103.2(3) . . . .
C56 C51 C52 C53 1.5(5) . . . .
C8 C51 C52 C53 -178.4(3) . . . .
C51 C52 C53 C54 -1.1(5) . . . .
C52 C53 C54 C55 0.3(5) . . . .
C53 C54 C55 C56 0.1(5) . . . .
C52 C51 C56 C55 -1.1(5) . . . .
C8 C51 C56 C55 178.9(3) . . . .
C54 C55 C56 C51 0.3(5) . . . .
