#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:48:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178724 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/35/4083539.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_4083539
loop_
_publ_author_name
'Breunig, Jens Michael'
'Lehmann, Felix'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Synthesis and Reactivity ofo-Phosphane Oxide Substituted
 Aryl(hydro)borates and Aryl(hydro)boranes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3163
_journal_paper_doi               10.1021/om500385h
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C26 H22 B F10 O P, 0.5(C6 H6)'
_chemical_formula_sum            'C29 H25 B F10 O P'
_chemical_formula_weight         621.27
_chemical_name_systematic        ?
_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-97
_cell_angle_alpha                111.819(6)
_cell_angle_beta                 97.953(7)
_cell_angle_gamma                110.112(6)
_cell_formula_units_Z            2
_cell_length_a                   10.5698(9)
_cell_length_b                   12.2356(10)
_cell_length_c                   12.7246(11)
_cell_measurement_reflns_used    19851
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      3.15
_cell_volume                     1366.1(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_min         3.150
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0433
_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)+(0.0492P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3848
_reflns_number_total             5114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om500385h_si_002.cif
_cod_data_source_block           wa1836
_cod_depositor_comments
'Adding full bibliography for 4083529--4083544.cif.'
_cod_database_code               4083539
#BEGIN Tags that were not found in dictionaries:
_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   0.992
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
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
P1 P 0.60279(5) 0.70275(5) 0.33584(5) 0.02092(13) Uani 1 1 d . .
O1 O 0.45371(14) 0.60505(14) 0.24767(13) 0.0218(3) Uani 1 1 d . .
B1 B 0.3281(2) 0.6057(2) 0.2976(2) 0.0227(5) Uani 1 1 d . .
C1 C 0.7051(2) 0.6116(2) 0.3514(2) 0.0281(5) Uani 1 1 d . .
C2 C 0.6928(3) 0.5132(3) 0.2284(2) 0.0404(6) Uani 1 1 d . .
H2A H 0.5927 0.4565 0.1834 0.061 Uiso 1 1 calc R U
H2B H 0.7409 0.4602 0.2376 0.061 Uiso 1 1 calc R U
H2C H 0.7369 0.5601 0.1857 0.061 Uiso 1 1 calc R U
C3 C 0.6370(3) 0.5372(3) 0.4184(2) 0.0385(6) Uani 1 1 d . .
H3A H 0.5368 0.4804 0.3737 0.058 Uiso 1 1 calc R U
H3B H 0.6452 0.5996 0.4973 0.058 Uiso 1 1 calc R U
H3C H 0.6855 0.4842 0.4267 0.058 Uiso 1 1 calc R U
C4 C 0.8616(2) 0.7010(3) 0.4233(3) 0.0435(6) Uani 1 1 d . .
H4A H 0.9062 0.7488 0.3814 0.065 Uiso 1 1 calc R U
H4B H 0.9100 0.6481 0.4323 0.065 Uiso 1 1 calc R U
H4C H 0.8683 0.7629 0.5019 0.065 Uiso 1 1 calc R U
C5 C 0.6818(2) 0.8277(2) 0.2871(2) 0.0303(5) Uani 1 1 d . .
C6 C 0.7147(3) 0.7692(3) 0.1714(2) 0.0400(6) Uani 1 1 d . .
H6A H 0.6285 0.6955 0.1109 0.060 Uiso 1 1 calc R U
H6B H 0.7871 0.7388 0.1851 0.060 Uiso 1 1 calc R U
H6C H 0.7497 0.8356 0.1439 0.060 Uiso 1 1 calc R U
C7 C 0.8142(3) 0.9424(2) 0.3837(2) 0.0431(6) Uani 1 1 d . .
H7A H 0.7907 0.9785 0.4570 0.065 Uiso 1 1 calc R U
H7B H 0.8503 1.0099 0.3576 0.065 Uiso 1 1 calc R U
H7C H 0.8867 0.9126 0.3985 0.065 Uiso 1 1 calc R U
C8 C 0.5693(3) 0.8758(3) 0.2648(3) 0.0498(7) Uani 1 1 d . .
H8A H 0.4838 0.8026 0.2029 0.075 Uiso 1 1 calc R U
H8B H 0.6058 0.9433 0.2388 0.075 Uiso 1 1 calc R U
H8C H 0.5463 0.9121 0.3384 0.075 Uiso 1 1 calc R U
C11 C 0.4082(2) 0.7041(2) 0.43882(19) 0.0219(4) Uani 1 1 d . .
C12 C 0.5559(2) 0.7652(2) 0.4673(2) 0.0235(4) Uani 1 1 d . .
C13 C 0.6446(2) 0.8509(2) 0.5825(2) 0.0316(5) Uani 1 1 d . .
H13 H 0.7442 0.8912 0.5981 0.038 Uiso 1 1 calc R U
C14 C 0.5857(2) 0.8764(2) 0.6740(2) 0.0323(5) Uani 1 1 d . .
H14 H 0.6444 0.9348 0.7535 0.039 Uiso 1 1 calc R U
C15 C 0.4401(2) 0.8161(2) 0.6490(2) 0.0297(5) Uani 1 1 d . .
H15 H 0.3996 0.8330 0.7121 0.036 Uiso 1 1 calc R U
C16 C 0.3534(2) 0.7326(2) 0.5347(2) 0.0256(5) Uani 1 1 d . .
H16 H 0.2540 0.6932 0.5202 0.031 Uiso 1 1 calc R U
C21 C 0.2232(2) 0.4567(2) 0.26999(19) 0.0248(5) Uani 1 1 d . .
C22 C 0.1004(2) 0.4340(2) 0.3035(2) 0.0302(5) Uani 1 1 d . .
C23 C 0.0061(2) 0.3139(3) 0.2856(2) 0.0375(6) Uani 1 1 d . .
C24 C 0.0294(2) 0.2072(3) 0.2299(2) 0.0389(6) Uani 1 1 d . .
C25 C 0.1466(2) 0.2217(2) 0.1918(2) 0.0340(5) Uani 1 1 d . .
C26 C 0.2392(2) 0.3435(2) 0.2117(2) 0.0293(5) Uani 1 1 d . .
F22 F 0.06716(13) 0.53464(15) 0.35482(13) 0.0412(4) Uani 1 1 d . .
F23 F -0.10995(16) 0.30192(18) 0.32216(16) 0.0605(5) Uani 1 1 d . .
F24 F -0.06161(17) 0.08857(16) 0.21067(17) 0.0602(5) Uani 1 1 d . .
F25 F 0.16713(16) 0.11622(14) 0.13142(16) 0.0521(4) Uani 1 1 d . .
F26 F 0.34837(14) 0.34652(13) 0.16714(14) 0.0424(4) Uani 1 1 d . .
C31 C 0.2385(2) 0.6547(2) 0.22340(19) 0.0229(4) Uani 1 1 d . .
C32 C 0.2030(2) 0.5989(2) 0.1001(2) 0.0256(5) Uani 1 1 d . .
C33 C 0.1343(2) 0.6366(2) 0.0304(2) 0.0290(5) Uani 1 1 d . .
C34 C 0.0922(2) 0.7331(2) 0.0830(2) 0.0297(5) Uani 1 1 d . .
C35 C 0.1208(2) 0.7894(2) 0.2039(2) 0.0280(5) Uani 1 1 d . .
C36 C 0.1930(2) 0.7503(2) 0.2706(2) 0.0261(5) Uani 1 1 d . .
F32 F 0.23675(14) 0.50035(14) 0.04227(11) 0.0352(3) Uani 1 1 d . .
F33 F 0.10547(14) 0.57973(16) -0.08828(12) 0.0416(4) Uani 1 1 d . .
F34 F 0.02439(15) 0.77131(16) 0.01680(14) 0.0452(4) Uani 1 1 d . .
F35 F 0.07824(14) 0.88242(14) 0.25618(13) 0.0398(3) Uani 1 1 d . .
F36 F 0.21739(14) 0.81316(14) 0.38915(12) 0.0375(3) Uani 1 1 d . .
C41 C 0.5444(5) 0.9041(4) 0.9693(3) 0.0665(10) Uani 1 1 d . .
H41 H 0.5752 0.8367 0.9479 0.080 Uiso 1 1 calc R U
C42 C 0.3615(3) 0.9701(4) 0.9915(3) 0.0639(10) Uani 1 1 d . .
H42 H 0.2647 0.9491 0.9856 0.077 Uiso 1 1 calc R U
C43 C 0.4067(4) 0.8753(3) 0.9607(3) 0.0685(10) Uani 1 1 d . .
H43 H 0.3410 0.7872 0.9328 0.082 Uiso 1 1 calc R U
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 P1 C12 99.39(9) . .
O1 P1 C1 108.83(10) . .
C12 P1 C1 110.22(10) . .
O1 P1 C5 108.85(9) . .
C12 P1 C5 112.46(11) . .
C1 P1 C5 115.77(10) . .
P1 O1 B1 115.89(13) . .
O1 B1 C11 102.34(16) . .
O1 B1 C21 109.93(17) . .
C11 B1 C21 113.82(17) . .
O1 B1 C31 106.13(15) . .
C11 B1 C31 116.32(18) . .
C21 B1 C31 107.82(17) . .
C2 C1 C4 110.09(19) . .
C2 C1 C3 109.1(2) . .
C4 C1 C3 108.7(2) . .
C2 C1 P1 110.07(16) . .
C4 C1 P1 112.75(17) . .
C3 C1 P1 105.99(14) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C7 C5 C6 110.84(19) . .
C7 C5 C8 108.9(2) . .
C6 C5 C8 109.0(2) . .
C7 C5 P1 111.23(17) . .
C6 C5 P1 110.93(17) . .
C8 C5 P1 105.76(15) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C16 C11 C12 116.0(2) . .
C16 C11 B1 130.39(18) . .
C12 C11 B1 113.61(17) . .
C13 C12 C11 123.1(2) . .
C13 C12 P1 128.42(16) . .
C11 C12 P1 108.30(16) . .
C14 C13 C12 118.9(2) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C15 119.4(2) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 121.2(2) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C11 121.50(19) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
C26 C21 C22 112.9(2) . .
C26 C21 B1 127.41(18) . .
C22 C21 B1 119.6(2) . .
F22 C22 C23 116.33(19) . .
F22 C22 C21 119.2(2) . .
C23 C22 C21 124.4(2) . .
F23 C23 C24 120.3(2) . .
F23 C23 C22 120.1(2) . .
C24 C23 C22 119.6(2) . .
F24 C24 C23 120.8(2) . .
F24 C24 C25 120.0(3) . .
C23 C24 C25 119.2(2) . .
F25 C25 C24 119.8(2) . .
F25 C25 C26 120.6(2) . .
C24 C25 C26 119.6(2) . .
F26 C26 C25 115.0(2) . .
F26 C26 C21 120.89(19) . .
C25 C26 C21 124.1(2) . .
C36 C31 C32 113.36(19) . .
C36 C31 B1 126.80(19) . .
C32 C31 B1 119.83(18) . .
F32 C32 C33 116.3(2) . .
F32 C32 C31 119.32(18) . .
C33 C32 C31 124.4(2) . .
F33 C33 C32 121.2(2) . .
F33 C33 C34 119.4(2) . .
C32 C33 C34 119.4(2) . .
F34 C34 C35 120.6(2) . .
F34 C34 C33 120.5(2) . .
C35 C34 C33 118.89(19) . .
F35 C35 C34 119.44(19) . .
F35 C35 C36 120.9(2) . .
C34 C35 C36 119.6(2) . .
F36 C36 C35 114.89(19) . .
F36 C36 C31 120.86(19) . .
C35 C36 C31 124.3(2) . .
C43 C41 C42 119.7(3) . 2_677
C43 C41 H41 120.1 . .
C42 C41 H41 120.1 2_677 .
C43 C42 C41 119.4(3) . 2_677
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 2_677 .
C42 C43 C41 120.9(3) . .
C42 C43 H43 119.6 . .
C41 C43 H43 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O1 1.5457(15) .
P1 C12 1.780(2) .
P1 C1 1.840(2) .
P1 C5 1.841(2) .
O1 B1 1.550(2) .
B1 C11 1.632(3) .
B1 C21 1.644(3) .
B1 C31 1.646(3) .
C1 C2 1.532(3) .
C1 C4 1.537(3) .
C1 C3 1.539(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C7 1.527(4) .
C5 C6 1.527(3) .
C5 C8 1.534(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C11 C16 1.401(3) .
C11 C12 1.402(3) .
C12 C13 1.389(3) .
C13 C14 1.380(3) .
C13 H13 0.9500 .
C14 C15 1.387(3) .
C14 H14 0.9500 .
C15 C16 1.372(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C26 1.389(3) .
C21 C22 1.392(3) .
C22 F22 1.352(3) .
C22 C23 1.373(3) .
C23 F23 1.352(3) .
C23 C24 1.360(4) .
C24 F24 1.343(3) .
C24 C25 1.371(4) .
C25 F25 1.343(3) .
C25 C26 1.376(3) .
C26 F26 1.350(2) .
C31 C36 1.381(3) .
C31 C32 1.390(3) .
C32 F32 1.353(3) .
C32 C33 1.373(3) .
C33 F33 1.343(3) .
C33 C34 1.377(3) .
C34 F34 1.340(2) .
C34 C35 1.369(3) .
C35 F35 1.346(3) .
C35 C36 1.380(3) .
C36 F36 1.352(3) .
C41 C43 1.352(5) .
C41 C42 1.358(5) 2_677
C41 H41 0.9500 .
C42 C43 1.350(5) .
C42 C41 1.358(5) 2_677
C42 H42 0.9500 .
C43 H43 0.9500 .
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
C12 P1 O1 B1 5.03(15) .
C1 P1 O1 B1 120.28(14) .
C5 P1 O1 B1 -112.72(15) .
P1 O1 B1 C11 -7.10(19) .
P1 O1 B1 C21 -128.36(15) .
P1 O1 B1 C31 115.30(15) .
O1 P1 C1 C2 48.44(17) .
C12 P1 C1 C2 156.47(15) .
C5 P1 C1 C2 -74.49(19) .
O1 P1 C1 C4 171.79(16) .
C12 P1 C1 C4 -80.18(19) .
C5 P1 C1 C4 48.9(2) .
O1 P1 C1 C3 -69.40(18) .
C12 P1 C1 C3 38.62(19) .
C5 P1 C1 C3 167.66(16) .
O1 P1 C5 C7 167.70(16) .
C12 P1 C5 C7 58.57(19) .
C1 P1 C5 C7 -69.4(2) .
O1 P1 C5 C6 -68.44(18) .
C12 P1 C5 C6 -177.57(16) .
C1 P1 C5 C6 54.5(2) .
O1 P1 C5 C8 49.6(2) .
C12 P1 C5 C8 -59.5(2) .
C1 P1 C5 C8 172.52(18) .
O1 B1 C11 C16 -170.86(19) .
C21 B1 C11 C16 -52.3(3) .
C31 B1 C11 C16 74.0(3) .
O1 B1 C11 C12 6.5(2) .
C21 B1 C11 C12 125.06(18) .
C31 B1 C11 C12 -108.68(19) .
C16 C11 C12 C13 -1.0(3) .
B1 C11 C12 C13 -178.82(19) .
C16 C11 C12 P1 174.07(15) .
B1 C11 C12 P1 -3.7(2) .
O1 P1 C12 C13 174.2(2) .
C1 P1 C12 C13 60.0(2) .
C5 P1 C12 C13 -70.8(2) .
O1 P1 C12 C11 -0.62(15) .
C1 P1 C12 C11 -114.80(15) .
C5 P1 C12 C11 114.39(15) .
C11 C12 C13 C14 0.8(3) .
P1 C12 C13 C14 -173.32(18) .
C12 C13 C14 C15 0.1(3) .
C13 C14 C15 C16 -0.7(3) .
C14 C15 C16 C11 0.4(3) .
C12 C11 C16 C15 0.5(3) .
B1 C11 C16 C15 177.8(2) .
O1 B1 C21 C26 0.3(3) .
C11 B1 C21 C26 -113.8(2) .
C31 B1 C21 C26 115.6(2) .
O1 B1 C21 C22 -177.73(18) .
C11 B1 C21 C22 68.2(2) .
C31 B1 C21 C22 -62.5(2) .
C26 C21 C22 F22 -176.1(2) .
B1 C21 C22 F22 2.2(3) .
C26 C21 C22 C23 2.2(3) .
B1 C21 C22 C23 -179.5(2) .
F22 C22 C23 F23 -2.1(3) .
C21 C22 C23 F23 179.6(2) .
F22 C22 C23 C24 177.2(2) .
C21 C22 C23 C24 -1.2(4) .
F23 C23 C24 F24 -0.3(4) .
C22 C23 C24 F24 -179.6(2) .
F23 C23 C24 C25 178.8(2) .
C22 C23 C24 C25 -0.4(4) .
F24 C24 C25 F25 2.5(3) .
C23 C24 C25 F25 -176.7(2) .
F24 C24 C25 C26 179.9(2) .
C23 C24 C25 C26 0.8(4) .
F25 C25 C26 F26 -0.3(3) .
C24 C25 C26 F26 -177.8(2) .
F25 C25 C26 C21 177.9(2) .
C24 C25 C26 C21 0.5(4) .
C22 C21 C26 F26 176.3(2) .
B1 C21 C26 F26 -1.8(3) .
C22 C21 C26 C25 -1.8(3) .
B1 C21 C26 C25 -180.0(2) .
O1 B1 C31 C36 -131.2(2) .
C11 B1 C31 C36 -18.2(3) .
C21 B1 C31 C36 111.1(2) .
O1 B1 C31 C32 48.0(2) .
C11 B1 C31 C32 161.03(18) .
C21 B1 C31 C32 -69.8(2) .
C36 C31 C32 F32 -177.50(18) .
B1 C31 C32 F32 3.2(3) .
C36 C31 C32 C33 2.4(3) .
B1 C31 C32 C33 -176.94(19) .
F32 C32 C33 F33 -1.3(3) .
C31 C32 C33 F33 178.86(19) .
F32 C32 C33 C34 177.65(19) .
C31 C32 C33 C34 -2.2(3) .
F33 C33 C34 F34 -0.8(3) .
C32 C33 C34 F34 -179.71(19) .
F33 C33 C34 C35 179.30(19) .
C32 C33 C34 C35 0.3(3) .
F34 C34 C35 F35 1.1(3) .
C33 C34 C35 F35 -178.96(19) .
F34 C34 C35 C36 -178.85(19) .
C33 C34 C35 C36 1.1(3) .
F35 C35 C36 F36 -0.8(3) .
C34 C35 C36 F36 179.18(19) .
F35 C35 C36 C31 179.20(19) .
C34 C35 C36 C31 -0.8(3) .
C32 C31 C36 F36 179.17(18) .
B1 C31 C36 F36 -1.6(3) .
C32 C31 C36 C35 -0.8(3) .
B1 C31 C36 C35 178.43(19) .
C41 C42 C43 C41 0.4(5) 2_677
C42 C41 C43 C42 -0.4(5) 2_677
