#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:37:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178818 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/72/4107247.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_4107247
loop_
_publ_author_name
'Muhammad Farooq Ibad'
'Peter Langer'
'Axel Schulz'
'Alexander Villinger'
_publ_contact_author_address
;
Universität Rostock
Institut für Chemie
Abteilung für Anorganische Chemie
Albert-Einstein-Strasse 3a 
18059 Rostock
Bundesrepublik Deutschland
;
_publ_contact_author_email
;
axel.schulz@uni-rostock.de, alexander.villinger@uni-rostock.de'
;
_publ_contact_author_fax         '+49 (0)381/498-6382'
_publ_contact_author_name        'Axel Schulz, Alexander Villinger'
_publ_contact_author_phone       '+49 (0)381/498-6400 or 6403'
_publ_section_title
;
 Silylium-Arene Adducts: An Experimental and Theoretical Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21016
_journal_page_last               21027
_journal_paper_doi               10.1021/ja209693a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C9 H15 Si +, C24 B F20 -'
_chemical_formula_sum            'C33 H15 B F20 Si'
_chemical_formula_weight         830.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Villinger, A.'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7871(5)
_cell_length_b                   8.1334(2)
_cell_length_c                   20.1056(5)
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      46.122
_cell_measurement_theta_min      5.865
_cell_volume                     3218.33(14)
_computing_cell_refinement       'Bruker Apex v2.0-2'
_computing_data_collection       'Bruker Apex v2.0-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and psi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36846
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0429
_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)+(0.0514P)²+0.0685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                4853
_reflns_number_total             7775
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja209693a_si_002_02.cif
_cod_data_source_block           is_fi42_me3si_benzene
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4107247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Si1 Si 0.21148(3) 0.41044(8) 0.04185(3) 0.03698(15) Uani 1 1 d .
C1 C 0.26675(10) 0.2260(3) -0.00901(10) 0.0359(5) Uani 1 1 d .
C2 C 0.23805(10) 0.2573(2) -0.07501(10) 0.0354(5) Uani 1 1 d .
H2 H 0.1956 0.2144 -0.0900 0.043 Uiso 1 1 calc R
C3 C 0.27229(10) 0.3500(3) -0.11681(9) 0.0373(5) Uani 1 1 d .
H3 H 0.2527 0.3744 -0.1597 0.045 Uiso 1 1 calc R
C4 C 0.33652(10) 0.4078(3) -0.09488(10) 0.0416(5) Uani 1 1 d .
H4 H 0.3597 0.4716 -0.1235 0.050 Uiso 1 1 calc R
C5 C 0.36707(10) 0.3730(3) -0.03155(10) 0.0417(5) Uani 1 1 d .
H5 H 0.4105 0.4123 -0.0181 0.050 Uiso 1 1 calc R
C6 C 0.33325(10) 0.2803(3) 0.01139(10) 0.0377(5) Uani 1 1 d .
H6 H 0.3541 0.2535 0.0536 0.045 Uiso 1 1 calc R
C7 C 0.24009(13) 0.6153(3) 0.01736(11) 0.0541(6) Uani 1 1 d .
H7A H 0.2137 0.6984 0.0366 0.081 Uiso 1 1 calc R
H7B H 0.2343 0.6250 -0.0305 0.081 Uiso 1 1 calc R
H7C H 0.2872 0.6293 0.0332 0.081 Uiso 1 1 calc R
C8 C 0.23527(12) 0.3631(3) 0.13047(10) 0.0500(6) Uani 1 1 d .
H8A H 0.2087 0.4292 0.1576 0.075 Uiso 1 1 calc R
H8B H 0.2826 0.3865 0.1417 0.075 Uiso 1 1 calc R
H8C H 0.2269 0.2488 0.1384 0.075 Uiso 1 1 calc R
C9 C 0.12245(11) 0.3624(4) 0.01292(13) 0.0686(8) Uani 1 1 d .
H9A H 0.1150 0.2463 0.0167 0.103 Uiso 1 1 calc R
H9B H 0.1128 0.3953 -0.0329 0.103 Uiso 1 1 calc R
H9C H 0.0931 0.4206 0.0399 0.103 Uiso 1 1 calc R
H1 H 0.2481(11) 0.139(3) 0.0135(10) 0.054(7) Uiso 1 1 d .
B2 B 0.5000 0.4832(4) 0.2500 0.0243(6) Uani 1 2 d S
C22 C 0.44592(9) 0.6108(2) 0.20795(8) 0.0237(4) Uani 1 1 d .
C23 C 0.37712(9) 0.6292(2) 0.21354(8) 0.0254(4) Uani 1 1 d .
C24 C 0.33578(9) 0.7470(2) 0.18057(9) 0.0311(4) Uani 1 1 d .
C25 C 0.36346(10) 0.8579(2) 0.13978(9) 0.0344(5) Uani 1 1 d .
C26 C 0.43165(10) 0.8489(2) 0.13217(9) 0.0333(5) Uani 1 1 d .
C27 C 0.47034(9) 0.7278(2) 0.16563(9) 0.0276(4) Uani 1 1 d .
C28 C 0.46234(9) 0.3567(2) 0.29930(9) 0.0259(4) Uani 1 1 d .
C29 C 0.47508(9) 0.3408(2) 0.36807(9) 0.0312(4) Uani 1 1 d .
C30 C 0.44119(11) 0.2339(3) 0.40635(10) 0.0411(5) Uani 1 1 d .
C31 C 0.39215(12) 0.1327(3) 0.37588(12) 0.0449(6) Uani 1 1 d .
C32 C 0.37855(10) 0.1370(2) 0.30743(11) 0.0398(5) Uani 1 1 d .
C33 C 0.41377(9) 0.2458(2) 0.27152(9) 0.0306(4) Uani 1 1 d .
F11 F 0.34442(5) 0.53126(13) 0.25439(5) 0.0320(3) Uani 1 1 d .
F12 F 0.26972(5) 0.75521(15) 0.18927(6) 0.0446(3) Uani 1 1 d .
F13 F 0.32413(6) 0.97366(15) 0.10736(6) 0.0521(3) Uani 1 1 d .
F14 F 0.45940(6) 0.95765(14) 0.09280(6) 0.0454(3) Uani 1 1 d .
F15 F 0.53703(5) 0.72570(14) 0.15534(5) 0.0368(3) Uani 1 1 d .
F16 F 0.52324(6) 0.43375(15) 0.40338(5) 0.0431(3) Uani 1 1 d .
F17 F 0.45587(8) 0.23005(18) 0.47304(6) 0.0643(4) Uani 1 1 d .
F18 F 0.35825(8) 0.02831(18) 0.41243(8) 0.0732(5) Uani 1 1 d .
F19 F 0.33085(7) 0.03778(16) 0.27663(7) 0.0599(4) Uani 1 1 d .
F20 F 0.39752(5) 0.24550(14) 0.20423(6) 0.0394(3) Uani 1 1 d .
B1 B 0.0000 0.5173(4) 0.2500 0.0286(7) Uani 1 2 d S
C10 C 0.04725(9) 0.6444(2) 0.21039(9) 0.0292(4) Uani 1 1 d .
C11 C 0.09114(9) 0.7533(3) 0.24703(9) 0.0335(5) Uani 1 1 d .
C12 C 0.13035(10) 0.8702(3) 0.21979(11) 0.0409(5) Uani 1 1 d .
C13 C 0.12704(10) 0.8842(3) 0.15155(12) 0.0419(5) Uani 1 1 d .
C14 C 0.08401(10) 0.7827(3) 0.11249(10) 0.0384(5) Uani 1 1 d .
C15 C 0.04542(9) 0.6688(3) 0.14198(9) 0.0320(5) Uani 1 1 d .
C16 C 0.04484(9) 0.3899(2) 0.30109(8) 0.0294(4) Uani 1 1 d .
C17 C 0.11485(10) 0.3665(3) 0.30746(9) 0.0325(4) Uani 1 1 d .
C18 C 0.14841(10) 0.2532(3) 0.35046(10) 0.0380(5) Uani 1 1 d .
C19 C 0.11244(12) 0.1554(3) 0.38953(10) 0.0413(5) Uani 1 1 d .
C20 C 0.04249(11) 0.1694(3) 0.38440(10) 0.0390(5) Uani 1 1 d .
C21 C 0.01141(10) 0.2834(3) 0.34064(9) 0.0338(5) Uani 1 1 d .
F1 F 0.09725(6) 0.74491(15) 0.31489(5) 0.0440(3) Uani 1 1 d .
F2 F 0.17240(6) 0.96703(16) 0.25923(7) 0.0598(4) Uani 1 1 d .
F3 F 0.16509(7) 0.99562(16) 0.12299(7) 0.0633(4) Uani 1 1 d .
F4 F 0.07986(7) 0.79610(17) 0.04529(6) 0.0536(4) Uani 1 1 d .
F5 F 0.00319(5) 0.57931(15) 0.09853(5) 0.0396(3) Uani 1 1 d .
F6 F 0.15535(5) 0.45354(15) 0.26990(5) 0.0412(3) Uani 1 1 d .
F7 F 0.21635(6) 0.23799(17) 0.35360(6) 0.0533(4) Uani 1 1 d .
F8 F 0.14403(7) 0.04651(15) 0.43215(6) 0.0593(4) Uani 1 1 d .
F9 F 0.00621(7) 0.07377(16) 0.42184(6) 0.0557(4) Uani 1 1 d .
F10 F -0.05733(6) 0.29159(15) 0.33827(5) 0.0423(3) 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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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
C8 Si1 C9 113.79(12) . .
C8 Si1 C7 113.20(10) . .
C9 Si1 C7 114.71(13) . .
C8 Si1 C1 102.76(10) . .
C9 Si1 C1 102.52(10) . .
C7 Si1 C1 108.35(9) . .
C6 C1 C2 119.36(19) . .
C6 C1 Si1 98.46(14) . .
C2 C1 Si1 98.32(13) . .
C6 C1 H1 120.0(13) . .
C2 C1 H1 116.7(13) . .
Si1 C1 H1 93.0(14) . .
C3 C2 C1 120.19(19) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 119.40(18) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 121.6(2) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C6 C5 C4 119.83(19) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C1 119.41(18) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si1 C8 H8A 109.5 . .
Si1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C22 B2 C22 102.5(2) 2_655 .
C22 B2 C28 112.77(8) 2_655 2_655
C22 B2 C28 112.94(8) . 2_655
C22 B2 C28 112.94(8) 2_655 .
C22 B2 C28 112.77(8) . .
C28 B2 C28 103.3(2) 2_655 .
C23 C22 C27 112.39(16) . .
C23 C22 B2 127.87(14) . .
C27 C22 B2 119.44(14) . .
F11 C23 C24 113.68(16) . .
F11 C23 C22 121.35(15) . .
C24 C23 C22 124.96(17) . .
F12 C24 C25 120.08(17) . .
F12 C24 C23 120.60(18) . .
C25 C24 C23 119.30(17) . .
F13 C25 C24 120.21(18) . .
F13 C25 C26 120.54(18) . .
C24 C25 C26 119.25(17) . .
F14 C26 C25 119.77(17) . .
F14 C26 C27 121.22(18) . .
C25 C26 C27 119.01(18) . .
F15 C27 C26 115.70(16) . .
F15 C27 C22 119.22(16) . .
C26 C27 C22 125.07(17) . .
C29 C28 C33 112.74(17) . .
C29 C28 B2 127.44(15) . .
C33 C28 B2 119.77(14) . .
F16 C29 C30 114.48(17) . .
F16 C29 C28 121.00(16) . .
C30 C29 C28 124.52(18) . .
F17 C30 C31 120.23(19) . .
F17 C30 C29 120.3(2) . .
C31 C30 C29 119.48(19) . .
F18 C31 C30 120.4(2) . .
F18 C31 C32 120.3(2) . .
C30 C31 C32 119.29(19) . .
F19 C32 C31 120.09(19) . .
F19 C32 C33 120.95(19) . .
C31 C32 C33 118.95(19) . .
F20 C33 C32 116.17(17) . .
F20 C33 C28 118.91(16) . .
C32 C33 C28 124.90(18) . .
C16 B1 C16 102.3(2) 2 .
C16 B1 C10 113.45(9) 2 2
C16 B1 C10 112.78(9) . 2
C16 B1 C10 112.78(9) 2 .
C16 B1 C10 113.45(9) . .
C10 B1 C10 102.5(2) 2 .
C15 C10 C11 112.57(17) . .
C15 C10 B1 127.54(15) . .
C11 C10 B1 119.66(15) . .
F1 C11 C12 116.04(17) . .
F1 C11 C10 118.93(17) . .
C12 C11 C10 125.02(18) . .
F2 C12 C13 120.3(2) . .
F2 C12 C11 120.7(2) . .
C13 C12 C11 119.01(19) . .
F3 C13 C12 120.8(2) . .
F3 C13 C14 120.2(2) . .
C12 C13 C14 119.00(19) . .
F4 C14 C13 119.60(19) . .
F4 C14 C15 120.51(19) . .
C13 C14 C15 119.89(19) . .
F5 C15 C14 114.63(16) . .
F5 C15 C10 120.90(17) . .
C14 C15 C10 124.47(19) . .
C21 C16 C17 113.01(17) . .
C21 C16 B1 119.36(15) . .
C17 C16 B1 127.51(16) . .
F6 C17 C18 114.98(17) . .
F6 C17 C16 121.18(17) . .
C18 C17 C16 123.83(19) . .
F7 C18 C19 119.77(18) . .
F7 C18 C17 120.2(2) . .
C19 C18 C17 120.06(18) . .
F8 C19 C18 121.0(2) . .
F8 C19 C20 119.9(2) . .
C18 C19 C20 119.09(18) . .
F9 C20 C21 121.26(19) . .
F9 C20 C19 120.05(19) . .
C21 C20 C19 118.7(2) . .
F10 C21 C20 115.76(18) . .
F10 C21 C16 118.95(17) . .
C20 C21 C16 125.27(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C8 1.836(2) .
Si1 C9 1.839(2) .
Si1 C7 1.843(2) .
Si1 C1 2.174(2) .
C1 C6 1.408(3) .
C1 C2 1.411(3) .
C1 H1 0.94(2) .
C2 C3 1.361(3) .
C2 H2 0.9300 .
C3 C4 1.383(3) .
C3 H3 0.9300 .
C4 C5 1.381(3) .
C4 H4 0.9300 .
C5 C6 1.372(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
B2 C22 1.658(2) 2_655
B2 C22 1.658(2) .
B2 C28 1.658(3) 2_655
B2 C28 1.658(3) .
C22 C23 1.386(2) .
C22 C27 1.396(2) .
C23 F11 1.356(2) .
C23 C24 1.384(3) .
C24 F12 1.338(2) .
C24 C25 1.371(3) .
C25 F13 1.346(2) .
C25 C26 1.376(3) .
C26 F14 1.342(2) .
C26 C27 1.380(3) .
C27 F15 1.357(2) .
C28 C29 1.386(2) .
C28 C33 1.392(3) .
C29 F16 1.358(2) .
C29 C30 1.380(3) .
C30 F17 1.343(2) .
C30 C31 1.368(3) .
C31 F18 1.347(2) .
C31 C32 1.375(3) .
C32 F19 1.343(2) .
C32 C33 1.376(3) .
C33 F20 1.358(2) .
B1 C16 1.651(3) 2
B1 C16 1.651(3) .
B1 C10 1.653(3) 2
B1 C10 1.653(3) .
C10 C15 1.386(3) .
C10 C11 1.396(3) .
C11 F1 1.359(2) .
C11 C12 1.376(3) .
C12 F2 1.343(2) .
C12 C13 1.371(3) .
C13 F3 1.344(2) .
C13 C14 1.373(3) .
C14 F4 1.349(2) .
C14 C15 1.374(3) .
C15 F5 1.356(2) .
C16 C21 1.389(3) .
C16 C17 1.391(3) .
C17 F6 1.356(2) .
C17 C18 1.385(3) .
C18 F7 1.345(2) .
C18 C19 1.368(3) .
C19 F8 1.341(2) .
C19 C20 1.382(3) .
C20 F9 1.341(2) .
C20 C21 1.378(3) .
C21 F10 1.358(2) .
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
C8 Si1 C1 C6 -66.33(15) .
C9 Si1 C1 C6 175.38(15) .
C7 Si1 C1 C6 53.72(16) .
C8 Si1 C1 C2 172.16(14) .
C9 Si1 C1 C2 53.87(17) .
C7 Si1 C1 C2 -67.79(16) .
C6 C1 C2 C3 -5.1(3) .
Si1 C1 C2 C3 99.56(19) .
C1 C2 C3 C4 2.5(3) .
C2 C3 C4 C5 0.3(3) .
C3 C4 C5 C6 -0.6(3) .
C4 C5 C6 C1 -2.0(3) .
C2 C1 C6 C5 4.8(3) .
Si1 C1 C6 C5 -99.79(19) .
C22 B2 C22 C23 -116.64(19) 2_655
C28 B2 C22 C23 121.73(17) 2_655
C28 B2 C22 C23 5.1(2) .
C22 B2 C22 C27 56.58(13) 2_655
C28 B2 C22 C27 -65.0(2) 2_655
C28 B2 C22 C27 178.33(15) .
C27 C22 C23 F11 -177.46(15) .
B2 C22 C23 F11 -3.8(3) .
C27 C22 C23 C24 1.2(3) .
B2 C22 C23 C24 174.77(17) .
F11 C23 C24 F12 -1.2(2) .
C22 C23 C24 F12 -179.92(16) .
F11 C23 C24 C25 177.44(16) .
C22 C23 C24 C25 -1.3(3) .
F12 C24 C25 F13 -1.2(3) .
C23 C24 C25 F13 -179.87(16) .
F12 C24 C25 C26 179.12(17) .
C23 C24 C25 C26 0.5(3) .
F13 C25 C26 F14 0.9(3) .
C24 C25 C26 F14 -179.47(16) .
F13 C25 C26 C27 -179.38(16) .
C24 C25 C26 C27 0.3(3) .
F14 C26 C27 F15 -0.7(3) .
C25 C26 C27 F15 179.53(17) .
F14 C26 C27 C22 179.40(16) .
C25 C26 C27 C22 -0.3(3) .
C23 C22 C27 F15 179.79(15) .
B2 C22 C27 F15 5.6(2) .
C23 C22 C27 C26 -0.3(3) .
B2 C22 C27 C26 -174.55(17) .
C22 B2 C28 C29 -5.0(3) 2_655
C22 B2 C28 C29 -120.64(18) .
C28 B2 C28 C29 117.1(2) 2_655
C22 B2 C28 C33 177.82(15) 2_655
C22 B2 C28 C33 62.2(2) .
C28 B2 C28 C33 -60.07(14) 2_655
C33 C28 C29 F16 177.01(16) .
B2 C28 C29 F16 -0.3(3) .
C33 C28 C29 C30 -3.5(3) .
B2 C28 C29 C30 179.19(18) .
F16 C29 C30 F17 1.3(3) .
C28 C29 C30 F17 -178.29(18) .
F16 C29 C30 C31 -179.21(18) .
C28 C29 C30 C31 1.2(3) .
F17 C30 C31 F18 -0.1(3) .
C29 C30 C31 F18 -179.62(18) .
F17 C30 C31 C32 -179.1(2) .
C29 C30 C31 C32 1.4(3) .
F18 C31 C32 F19 0.6(3) .
C30 C31 C32 F19 179.59(19) .
F18 C31 C32 C33 179.62(18) .
C30 C31 C32 C33 -1.4(3) .
F19 C32 C33 F20 -0.2(3) .
C31 C32 C33 F20 -179.27(18) .
F19 C32 C33 C28 177.82(17) .
C31 C32 C33 C28 -1.2(3) .
C29 C28 C33 F20 -178.53(16) .
B2 C28 C33 F20 -1.0(3) .
C29 C28 C33 C32 3.5(3) .
B2 C28 C33 C32 -178.96(17) .
C16 B1 C10 C15 9.7(3) 2
C16 B1 C10 C15 125.41(18) .
C10 B1 C10 C15 -112.7(2) 2
C16 B1 C10 C11 -176.26(16) 2
C16 B1 C10 C11 -60.5(2) .
C10 B1 C10 C11 61.37(15) 2
C15 C10 C11 F1 179.09(16) .
B1 C10 C11 F1 4.2(3) .
C15 C10 C11 C12 -1.7(3) .
B1 C10 C11 C12 -176.56(18) .
F1 C11 C12 F2 0.9(3) .
C10 C11 C12 F2 -178.37(18) .
F1 C11 C12 C13 179.43(18) .
C10 C11 C12 C13 0.2(3) .
F2 C12 C13 F3 -0.7(3) .
C11 C12 C13 F3 -179.25(17) .
F2 C12 C13 C14 179.46(18) .
C11 C12 C13 C14 0.9(3) .
F3 C13 C14 F4 -0.4(3) .
C12 C13 C14 F4 179.46(18) .
F3 C13 C14 C15 179.81(17) .
C12 C13 C14 C15 -0.3(3) .
F4 C14 C15 F5 -1.9(3) .
C13 C14 C15 F5 177.88(17) .
F4 C14 C15 C10 178.82(17) .
C13 C14 C15 C10 -1.4(3) .
C11 C10 C15 F5 -176.95(16) .
B1 C10 C15 F5 -2.6(3) .
C11 C10 C15 C14 2.3(3) .
B1 C10 C15 C14 176.67(18) .
C16 B1 C16 C21 -62.23(15) 2
C10 B1 C16 C21 60.0(2) 2
C10 B1 C16 C21 176.00(16) .
C16 B1 C16 C17 113.4(2) 2
C10 B1 C16 C17 -124.39(18) 2
C10 B1 C16 C17 -8.4(3) .
C21 C16 C17 F6 176.42(16) .
B1 C16 C17 F6 0.6(3) .
C21 C16 C17 C18 -2.2(3) .
B1 C16 C17 C18 -178.08(18) .
F6 C17 C18 F7 1.2(3) .
C16 C17 C18 F7 179.93(17) .
F6 C17 C18 C19 -178.31(17) .
C16 C17 C18 C19 0.4(3) .
F7 C18 C19 F8 1.4(3) .
C17 C18 C19 F8 -179.08(17) .
F7 C18 C19 C20 -178.25(18) .
C17 C18 C19 C20 1.3(3) .
F8 C19 C20 F9 -0.2(3) .
C18 C19 C20 F9 179.44(17) .
F8 C19 C20 C21 179.42(17) .
C18 C19 C20 C21 -0.9(3) .
F9 C20 C21 F10 0.0(3) .
C19 C20 C21 F10 -179.62(17) .
F9 C20 C21 C16 178.48(17) .
C19 C20 C21 C16 -1.2(3) .
C17 C16 C21 F10 -178.96(16) .
B1 C16 C21 F10 -2.7(3) .
C17 C16 C21 C20 2.6(3) .
B1 C16 C21 C20 178.85(18) .
