#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:52:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178795 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/49/4104932.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_4104932
loop_
_publ_author_name
'Cornelia M. Mömming'
'Silke Frömel'
'Gerald Kehr'
'Roland Fröhlich'
'Stefan Grimme'
'Gerhard Erker'
_publ_section_title
;
 Reactions of an Intramolecular Frustrated Lewis Pair with Unsaturated
 Substrates: Evidence for a Concerted Olefin Addition Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12280
_journal_page_last               12289
_journal_paper_doi               10.1021/ja903511s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C46 H43 B F10 P'
_chemical_formula_weight         827.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'at P from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.039(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2244(4)
_cell_length_b                   12.5179(4)
_cell_length_c                   21.0243(7)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     4258.7(2)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31506
_diffrn_reflns_theta_full        67.23
_diffrn_reflns_theta_max         67.23
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       needle
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7483
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0563
_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)+(0.0734P)²+2.5261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                5991
_reflns_number_total             7483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903511s_si_003.cif
_cod_data_source_block           erk4810
_cod_database_code               4104932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
P1 P 0.17084(3) 0.14739(4) 0.12691(3) 0.03660(16) Uani 1 1 d . . .
H1 H 0.0964(14) 0.1195(18) 0.1021(12) 0.044 Uiso 1 1 d . . .
B1 B 0.23702(16) -0.0962(2) 0.27509(13) 0.0396(6) Uani 1 1 d . . .
C1 C 0.22154(15) 0.03060(18) 0.17327(11) 0.0419(5) Uani 1 1 d . . .
H1A H 0.2163 -0.0289 0.1418 0.050 Uiso 1 1 calc R . .
H1B H 0.2805 0.0455 0.1958 0.050 Uiso 1 1 calc R . .
C2 C 0.18283(14) -0.00074(18) 0.22628(11) 0.0401(5) Uani 1 1 d . . .
H2A H 0.1260 -0.0253 0.2035 0.048 Uiso 1 1 calc R . .
H2B H 0.1811 0.0617 0.2539 0.048 Uiso 1 1 calc R . .
C3 C 0.32891(15) -0.05362(19) 0.30906(12) 0.0439(5) Uani 1 1 d . A .
C4 C 0.39467(17) -0.0132(2) 0.33781(14) 0.0569(7) Uani 1 1 d . . .
C5A C 0.4770(2) 0.0287(3) 0.37677(19) 0.0915(11) Uani 0.241(7) 1 d PD A 1
H5AA H 0.5094 0.0327 0.3465 0.110 Uiso 0.241(7) 1 calc PR A 1
H5AB H 0.4704 0.1018 0.3908 0.110 Uiso 0.241(7) 1 calc PR A 1
C6A C 0.5252(17) -0.032(2) 0.4373(9) 0.142(4) Uani 0.241(7) 1 d PD A 1
H6AA H 0.5023 -0.0182 0.4732 0.170 Uiso 0.241(7) 1 calc PR A 1
H6AB H 0.5822 -0.0052 0.4530 0.170 Uiso 0.241(7) 1 calc PR A 1
C7A C 0.5267(13) -0.1547(16) 0.4260(12) 0.190(5) Uani 0.241(7) 1 d PD A 1
H7AA H 0.4774 -0.1867 0.4303 0.285 Uiso 0.241(7) 1 calc PR A 1
H7AB H 0.5753 -0.1853 0.4596 0.285 Uiso 0.241(7) 1 calc PR A 1
H7AC H 0.5282 -0.1687 0.3810 0.285 Uiso 0.241(7) 1 calc PR A 1
C5B C 0.4770(2) 0.0287(3) 0.37677(19) 0.0915(11) Uani 0.759(7) 1 d PD A 2
H5BA H 0.4717 0.0776 0.4114 0.110 Uiso 0.759(7) 1 calc PR A 2
H5BB H 0.4974 0.0702 0.3462 0.110 Uiso 0.759(7) 1 calc PR A 2
C6B C 0.5399(4) -0.0544(8) 0.4106(4) 0.142(4) Uani 0.759(7) 1 d PD A 2
H6BA H 0.5571 -0.0916 0.3767 0.170 Uiso 0.759(7) 1 calc PR A 2
H6BB H 0.5153 -0.1071 0.4326 0.170 Uiso 0.759(7) 1 calc PR A 2
C7B C 0.6176(4) -0.0021(9) 0.4651(4) 0.190(5) Uani 0.759(7) 1 d PD A 2
H7BA H 0.6516 0.0320 0.4426 0.285 Uiso 0.759(7) 1 calc PR A 2
H7BB H 0.6494 -0.0569 0.4955 0.285 Uiso 0.759(7) 1 calc PR A 2
H7BC H 0.5995 0.0509 0.4907 0.285 Uiso 0.759(7) 1 calc PR A 2
C11 C 0.17378(14) 0.25351(18) 0.18560(11) 0.0414(5) Uani 1 1 d . . .
C12 C 0.10394(16) 0.27430(19) 0.20451(12) 0.0466(6) Uani 1 1 d . . .
C13 C 0.1083(2) 0.3589(2) 0.24839(14) 0.0598(7) Uani 1 1 d . . .
H13 H 0.0618 0.3743 0.2606 0.072 Uiso 1 1 calc R . .
C14 C 0.1782(2) 0.4214(2) 0.27477(14) 0.0666(8) Uani 1 1 d . . .
C15 C 0.2465(2) 0.3978(2) 0.25655(14) 0.0639(8) Uani 1 1 d . . .
H15 H 0.2945 0.4394 0.2745 0.077 Uiso 1 1 calc R . .
C16 C 0.24621(16) 0.3149(2) 0.21264(12) 0.0512(6) Uani 1 1 d . . .
C17 C 0.02600(16) 0.2087(2) 0.18084(14) 0.0559(7) Uani 1 1 d . . .
H17A H -0.0130 0.2363 0.2009 0.084 Uiso 1 1 calc R . .
H17B H 0.0389 0.1350 0.1945 0.084 Uiso 1 1 calc R . .
H17C H 0.0018 0.2126 0.1319 0.084 Uiso 1 1 calc R . .
C18 C 0.1803(3) 0.5118(3) 0.32293(18) 0.0965(13) Uani 1 1 d . . .
H18A H 0.1316 0.5561 0.3040 0.145 Uiso 1 1 calc R . .
H18B H 0.2295 0.5546 0.3298 0.145 Uiso 1 1 calc R . .
H18C H 0.1812 0.4827 0.3660 0.145 Uiso 1 1 calc R . .
C19 C 0.32295(19) 0.2944(3) 0.19592(17) 0.0756(9) Uani 1 1 d . . .
H19A H 0.3112 0.3056 0.1479 0.113 Uiso 1 1 calc R . .
H19B H 0.3410 0.2213 0.2076 0.113 Uiso 1 1 calc R . .
H19C H 0.3662 0.3431 0.2215 0.113 Uiso 1 1 calc R . .
C21 C 0.19766(13) 0.19195(18) 0.05516(11) 0.0388(5) Uani 1 1 d . . .
C22 C 0.14857(14) 0.27466(18) 0.01579(11) 0.0414(5) Uani 1 1 d . . .
C23 C 0.16629(17) 0.3119(2) -0.03962(12) 0.0496(6) Uani 1 1 d . . .
H23 H 0.1333 0.3665 -0.0661 0.060 Uiso 1 1 calc R . .
C24 C 0.23083(18) 0.2719(2) -0.05763(12) 0.0528(6) Uani 1 1 d . . .
C25 C 0.27683(16) 0.1898(2) -0.01910(13) 0.0516(6) Uani 1 1 d . . .
H25 H 0.3202 0.1611 -0.0312 0.062 Uiso 1 1 calc R . .
C26 C 0.26214(14) 0.1476(2) 0.03668(12) 0.0450(5) Uani 1 1 d . . .
C27 C 0.07614(15) 0.3234(2) 0.03039(13) 0.0484(6) Uani 1 1 d . . .
H27A H 0.0396 0.2671 0.0347 0.073 Uiso 1 1 calc R . .
H27B H 0.0462 0.3706 -0.0064 0.073 Uiso 1 1 calc R . .
H27C H 0.0961 0.3637 0.0723 0.073 Uiso 1 1 calc R . .
C28 C 0.2506(2) 0.3175(3) -0.11669(15) 0.0744(9) Uani 1 1 d . . .
H28A H 0.2013 0.3168 -0.1567 0.112 Uiso 1 1 calc R . .
H28B H 0.2932 0.2747 -0.1248 0.112 Uiso 1 1 calc R . .
H28C H 0.2700 0.3904 -0.1066 0.112 Uiso 1 1 calc R . .
C29 C 0.31712(18) 0.0568(3) 0.07331(15) 0.0674(8) Uani 1 1 d . . .
H29A H 0.3581 0.0425 0.0522 0.101 Uiso 1 1 calc R . .
H29B H 0.2839 -0.0067 0.0709 0.101 Uiso 1 1 calc R . .
H29C H 0.3447 0.0762 0.1203 0.101 Uiso 1 1 calc R . .
C31 C 0.22827(15) -0.20526(18) 0.22824(11) 0.0426(5) Uani 1 1 d . . .
C32 C 0.29025(18) -0.2547(2) 0.21163(14) 0.0574(7) Uani 1 1 d . . .
F32 F 0.36811(11) -0.21710(16) 0.23484(11) 0.0892(6) Uani 1 1 d . . .
C33 C 0.2792(2) -0.3446(3) 0.17133(16) 0.0735(9) Uani 1 1 d . . .
F33 F 0.34279(17) -0.3872(2) 0.15718(13) 0.1255(9) Uani 1 1 d . . .
C34 C 0.2039(3) -0.3900(2) 0.14558(15) 0.0751(10) Uani 1 1 d . . .
F34 F 0.19174(17) -0.47642(15) 0.10540(10) 0.1100(8) Uani 1 1 d . . .
C35 C 0.1388(2) -0.3457(2) 0.16007(14) 0.0685(9) Uani 1 1 d . . .
F35 F 0.06301(14) -0.38878(18) 0.13562(11) 0.1077(8) Uani 1 1 d . . .
C36 C 0.15280(17) -0.2554(2) 0.20049(13) 0.0522(6) Uani 1 1 d . . .
F36 F 0.08571(10) -0.21514(15) 0.21249(9) 0.0748(5) Uani 1 1 d . . .
C41 C 0.20557(15) -0.12747(18) 0.33913(11) 0.0416(5) Uani 1 1 d . . .
C42 C 0.24845(17) -0.2039(2) 0.38543(13) 0.0522(6) Uani 1 1 d . . .
F42 F 0.31231(11) -0.25584(13) 0.37570(8) 0.0707(5) Uani 1 1 d . . .
C43 C 0.2305(2) -0.2328(2) 0.44213(14) 0.0631(8) Uani 1 1 d . . .
F43 F 0.27461(14) -0.30906(17) 0.48423(10) 0.0965(7) Uani 1 1 d . . .
C44 C 0.1666(2) -0.1828(2) 0.45517(13) 0.0598(7) Uani 1 1 d . . .
F44 F 0.14782(13) -0.21082(15) 0.51021(8) 0.0863(6) Uani 1 1 d . . .
C45 C 0.12172(17) -0.1071(2) 0.41153(14) 0.0536(6) Uani 1 1 d . . .
F45 F 0.05806(11) -0.05982(14) 0.42349(10) 0.0776(5) Uani 1 1 d . . .
C46 C 0.14124(15) -0.08172(19) 0.35511(12) 0.0464(6) Uani 1 1 d . . .
F46 F 0.09156(10) -0.00749(13) 0.31408(8) 0.0633(4) Uani 1 1 d . . .
C51 C 0.4783(4) 0.3988(7) 0.4042(4) 0.152(2) Uani 1 1 d . . .
H51 H 0.4785 0.3476 0.4369 0.183 Uiso 1 1 calc R . .
C52 C 0.5107(3) 0.3757(5) 0.3547(3) 0.1121(15) Uani 1 1 d . . .
H52 H 0.5338 0.3079 0.3536 0.135 Uiso 1 1 calc R . .
C53 C 0.5101(2) 0.4479(4) 0.3082(2) 0.1012(13) Uani 1 1 d . . .
H53 H 0.5331 0.4304 0.2750 0.121 Uiso 1 1 calc R . .
C54 C 0.4776(3) 0.5443(5) 0.3075(3) 0.1156(15) Uani 1 1 d . . .
H54 H 0.4776 0.5941 0.2741 0.139 Uiso 1 1 calc R . .
C55 C 0.4445(3) 0.5707(6) 0.3551(3) 0.134(2) Uani 1 1 d . . .
H55 H 0.4209 0.6388 0.3534 0.161 Uiso 1 1 calc R . .
C56 C 0.4439(3) 0.5033(8) 0.4048(4) 0.159(3) Uani 1 1 d . . .
H56 H 0.4221 0.5235 0.4383 0.191 Uiso 1 1 calc R . .
C61 C -0.0237(2) -0.4516(3) 0.54895(16) 0.0733(9) Uani 1 1 d . . .
H61 H -0.0401 -0.4186 0.5825 0.088 Uiso 1 1 calc R . .
C62 C 0.0443(2) -0.4155(2) 0.53610(16) 0.0713(9) Uani 1 1 d . . .
H62 H 0.0747 -0.3576 0.5608 0.086 Uiso 1 1 calc R . .
C63 C 0.0683(2) -0.4635(3) 0.48735(18) 0.0728(9) Uani 1 1 d . . .
H63 H 0.1151 -0.4386 0.4786 0.087 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'
B B 0.0090 0.0039 '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'
P P 0.2955 0.4335 '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_3
C11 P1 C1 109.39(11) .
C11 P1 C21 112.84(10) .
C1 P1 C21 118.98(11) .
C3 B1 C2 107.59(19) .
C3 B1 C31 114.6(2) .
C2 B1 C31 108.13(18) .
C3 B1 C41 105.43(18) .
C2 B1 C41 113.86(19) .
C31 B1 C41 107.38(18) .
C2 C1 P1 110.42(16) .
C1 C2 B1 110.17(18) .
C4 C3 B1 173.0(3) .
C3 C4 C5A 175.3(3) .
C6A C5A C4 116.7(13) .
C5A C6A C7A 114.3(16) .
C16 C11 C12 120.5(2) .
C16 C11 P1 119.46(19) .
C12 C11 P1 120.07(18) .
C13 C12 C11 118.0(2) .
C13 C12 C17 118.3(2) .
C11 C12 C17 123.7(2) .
C14 C13 C12 122.6(3) .
C13 C14 C15 118.2(3) .
C13 C14 C18 120.7(3) .
C15 C14 C18 121.1(3) .
C16 C15 C14 122.2(3) .
C15 C16 C11 118.5(3) .
C15 C16 C19 118.7(2) .
C11 C16 C19 122.8(2) .
C26 C21 C22 119.8(2) .
C26 C21 P1 123.92(17) .
C22 C21 P1 116.23(17) .
C23 C22 C21 118.7(2) .
C23 C22 C27 118.1(2) .
C21 C22 C27 123.2(2) .
C22 C23 C24 122.5(2) .
C25 C24 C23 117.5(2) .
C25 C24 C28 121.3(3) .
C23 C24 C28 121.1(3) .
C24 C25 C26 123.1(2) .
C25 C26 C21 118.1(2) .
C25 C26 C29 117.0(2) .
C21 C26 C29 124.8(2) .
C32 C31 C36 112.8(2) .
C32 C31 B1 126.8(2) .
C36 C31 B1 120.4(2) .
F32 C32 C31 120.9(2) .
F32 C32 C33 114.7(3) .
C31 C32 C33 124.4(3) .
F33 C33 C34 119.3(3) .
F33 C33 C32 120.6(3) .
C34 C33 C32 120.0(3) .
F34 C34 C33 120.8(4) .
F34 C34 C35 120.0(3) .
C33 C34 C35 119.1(3) .
F35 C35 C34 120.9(3) .
F35 C35 C36 120.4(3) .
C34 C35 C36 118.8(3) .
F36 C36 C31 119.4(2) .
F36 C36 C35 115.8(3) .
C31 C36 C35 124.8(3) .
C42 C41 C46 113.2(2) .
C42 C41 B1 119.3(2) .
C46 C41 B1 127.5(2) .
F42 C42 C43 116.1(2) .
F42 C42 C41 119.5(2) .
C43 C42 C41 124.5(3) .
F43 C43 C44 120.2(3) .
F43 C43 C42 120.8(3) .
C44 C43 C42 119.0(3) .
F44 C44 C45 120.8(3) .
F44 C44 C43 119.7(3) .
C45 C44 C43 119.4(2) .
F45 C45 C44 119.5(2) .
F45 C45 C46 121.0(3) .
C44 C45 C46 119.5(3) .
F46 C46 C45 114.8(2) .
F46 C46 C41 120.8(2) .
C45 C46 C41 124.4(2) .
C52 C51 C56 118.4(7) .
C53 C52 C51 120.8(6) .
C54 C53 C52 121.6(5) .
C53 C54 C55 119.9(6) .
C56 C55 C54 122.5(7) .
C55 C56 C51 116.9(6) .
C62 C61 C63 119.9(3) 3_546
C61 C62 C63 120.1(3) .
C62 C63 C61 120.0(3) 3_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C11 1.802(2) .
P1 C1 1.807(2) .
P1 C21 1.810(2) .
B1 C3 1.589(4) .
B1 C2 1.642(3) .
B1 C31 1.660(3) .
B1 C41 1.661(3) .
C1 C2 1.533(3) .
C3 C4 1.198(4) .
C4 C5A 1.470(4) .
C5A C6A 1.468(11) .
C6A C7A 1.559(16) .
C6B C7B 1.575(12) .
C11 C16 1.409(3) .
C11 C12 1.414(3) .
C12 C13 1.390(4) .
C12 C17 1.505(4) .
C13 C14 1.383(4) .
C14 C15 1.388(4) .
C14 C18 1.510(4) .
C15 C16 1.388(4) .
C16 C19 1.502(4) .
C21 C26 1.410(3) .
C21 C22 1.411(3) .
C22 C23 1.383(3) .
C22 C27 1.512(3) .
C23 C24 1.385(4) .
C24 C25 1.378(4) .
C24 C28 1.508(3) .
C25 C26 1.387(3) .
C26 C29 1.510(4) .
C31 C32 1.379(4) .
C31 C36 1.380(3) .
C32 F32 1.345(3) .
C32 C33 1.382(4) .
C33 F33 1.339(4) .
C33 C34 1.349(5) .
C34 F34 1.344(3) .
C34 C35 1.376(5) .
C35 F35 1.341(4) .
C35 C36 1.385(4) .
C36 F36 1.361(3) .
C41 C42 1.384(3) .
C41 C46 1.387(3) .
C42 F42 1.352(3) .
C42 C43 1.379(4) .
C43 F43 1.346(3) .
C43 C44 1.374(4) .
C44 F44 1.350(3) .
C44 C45 1.360(4) .
C45 F45 1.344(3) .
C45 C46 1.377(3) .
C46 F46 1.354(3) .
C51 C52 1.370(8) .
C51 C56 1.437(10) .
C52 C53 1.329(7) .
C53 C54 1.328(6) .
C54 C55 1.351(7) .
C55 C56 1.346(9) .
C61 C62 1.367(5) .
C61 C63 1.378(5) 3_546
C62 C63 1.368(5) .
C63 C61 1.378(5) 3_546
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
C11 P1 C1 C2 54.94(19) . .
C21 P1 C1 C2 -173.36(15) . .
P1 C1 C2 B1 -172.22(15) . .
C3 B1 C2 C1 57.7(2) . .
C31 B1 C2 C1 -66.6(2) . .
C41 B1 C2 C1 174.18(19) . .
C1 P1 C11 C16 80.4(2) . .
C21 P1 C11 C16 -54.5(2) . .
C1 P1 C11 C12 -99.2(2) . .
C21 P1 C11 C12 125.88(19) . .
C16 C11 C12 C13 2.2(3) . .
P1 C11 C12 C13 -178.17(18) . .
C16 C11 C12 C17 -176.6(2) . .
P1 C11 C12 C17 3.0(3) . .
C11 C12 C13 C14 -1.2(4) . .
C17 C12 C13 C14 177.7(2) . .
C12 C13 C14 C15 -0.2(4) . .
C12 C13 C14 C18 -179.3(3) . .
C13 C14 C15 C16 0.6(4) . .
C18 C14 C15 C16 179.7(3) . .
C14 C15 C16 C11 0.4(4) . .
C14 C15 C16 C19 -179.6(3) . .
C12 C11 C16 C15 -1.8(4) . .
P1 C11 C16 C15 178.54(19) . .
C12 C11 C16 C19 178.2(3) . .
P1 C11 C16 C19 -1.4(4) . .
C11 P1 C21 C26 123.5(2) . .
C1 P1 C21 C26 -6.6(2) . .
C11 P1 C21 C22 -57.8(2) . .
C1 P1 C21 C22 172.00(16) . .
C26 C21 C22 C23 -1.4(3) . .
P1 C21 C22 C23 179.95(18) . .
C26 C21 C22 C27 177.4(2) . .
P1 C21 C22 C27 -1.3(3) . .
C21 C22 C23 C24 -0.6(4) . .
C27 C22 C23 C24 -179.4(2) . .
C22 C23 C24 C25 1.8(4) . .
C22 C23 C24 C28 -177.5(3) . .
C23 C24 C25 C26 -1.0(4) . .
C28 C24 C25 C26 178.2(3) . .
C24 C25 C26 C21 -0.9(4) . .
C24 C25 C26 C29 179.2(3) . .
C22 C21 C26 C25 2.1(3) . .
P1 C21 C26 C25 -179.36(19) . .
C22 C21 C26 C29 -178.0(2) . .
P1 C21 C26 C29 0.5(4) . .
C3 B1 C31 C32 -6.3(3) . .
C2 B1 C31 C32 113.7(3) . .
C41 B1 C31 C32 -123.0(3) . .
C3 B1 C31 C36 174.7(2) . .
C2 B1 C31 C36 -65.3(3) . .
C41 B1 C31 C36 57.9(3) . .
C36 C31 C32 F32 -179.4(2) . .
B1 C31 C32 F32 1.5(4) . .
C36 C31 C32 C33 0.3(4) . .
B1 C31 C32 C33 -178.8(3) . .
F32 C32 C33 F33 -0.8(4) . .
C31 C32 C33 F33 179.4(3) . .
F32 C32 C33 C34 179.5(3) . .
C31 C32 C33 C34 -0.3(5) . .
F33 C33 C34 F34 -0.8(5) . .
C32 C33 C34 F34 178.9(3) . .
F33 C33 C34 C35 -179.8(3) . .
C32 C33 C34 C35 0.0(5) . .
F34 C34 C35 F35 1.3(4) . .
C33 C34 C35 F35 -179.8(3) . .
F34 C34 C35 C36 -178.7(2) . .
C33 C34 C35 C36 0.3(4) . .
C32 C31 C36 F36 -179.9(2) . .
B1 C31 C36 F36 -0.7(3) . .
C32 C31 C36 C35 0.0(4) . .
B1 C31 C36 C35 179.1(2) . .
F35 C35 C36 F36 -0.4(4) . .
C34 C35 C36 F36 179.6(2) . .
F35 C35 C36 C31 179.8(2) . .
C34 C35 C36 C31 -0.2(4) . .
C3 B1 C41 C42 -59.7(3) . .
C2 B1 C41 C42 -177.4(2) . .
C31 B1 C41 C42 62.9(3) . .
C3 B1 C41 C46 116.9(3) . .
C2 B1 C41 C46 -0.8(3) . .
C31 B1 C41 C46 -120.5(3) . .
C46 C41 C42 F42 179.3(2) . .
B1 C41 C42 F42 -3.6(3) . .
C46 C41 C42 C43 -0.2(4) . .
B1 C41 C42 C43 176.9(2) . .
F42 C42 C43 F43 -0.4(4) . .
C41 C42 C43 F43 179.1(3) . .
F42 C42 C43 C44 179.7(2) . .
C41 C42 C43 C44 -0.8(4) . .
F43 C43 C44 F44 -0.4(4) . .
C42 C43 C44 F44 179.5(2) . .
F43 C43 C44 C45 -178.9(3) . .
C42 C43 C44 C45 1.0(4) . .
F44 C44 C45 F45 0.0(4) . .
C43 C44 C45 F45 178.6(2) . .
F44 C44 C45 C46 -178.7(2) . .
C43 C44 C45 C46 -0.2(4) . .
F45 C45 C46 F46 -0.3(3) . .
C44 C45 C46 F46 178.4(2) . .
F45 C45 C46 C41 -179.6(2) . .
C44 C45 C46 C41 -0.9(4) . .
C42 C41 C46 F46 -178.2(2) . .
B1 C41 C46 F46 5.0(4) . .
C42 C41 C46 C45 1.0(4) . .
B1 C41 C46 C45 -175.8(2) . .
C56 C51 C52 C53 -0.4(8) . .
C51 C52 C53 C54 -0.5(7) . .
C52 C53 C54 C55 0.2(7) . .
C53 C54 C55 C56 1.1(8) . .
C54 C55 C56 C51 -1.9(8) . .
C52 C51 C56 C55 1.5(8) . .
C63 C61 C62 C63 0.0(5) 3_546 .
C61 C62 C63 C61 0.0(5) . 3_546
