#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/41/7154167.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_7154167
loop_
_publ_author_name
'Chen, Guo-Qiang'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Erker, Gerhard'
_publ_section_title
;
 1,1-Alkenylboration of diarylphosphino-enynes: convenient synthetic entry
 to vicinal P/B Lewis pairs at extended conjugated π-frameworks.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              764
_journal_page_last               769
_journal_paper_doi               10.1039/c4ob02134g
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C37.5 H23 B Cl F10 P'
_chemical_formula_weight         740.79
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.378(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2576(5)
_cell_length_b                   18.1844(5)
_cell_length_c                   16.9234(5)
_cell_measurement_reflns_used    5662
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     6664.9(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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24503
_diffrn_reflns_theta_full        67.40
_diffrn_reflns_theta_max         67.40
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0515
_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)+(0.0698P)²+10.3664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                5223
_reflns_number_total             5865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob02134g2.cif
_cod_data_source_block           erk7173
_cod_depositor_comments
'Adding full bibliography for 7154166--7154173.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C37.50 H23 B Cl F10 P'
_cod_database_code               7154167
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
P1 P 0.17274(3) 0.63755(3) 0.28272(3) 0.03349(16) Uani 1 1 d .
B1 B 0.19667(12) 0.57374(14) 0.38916(16) 0.0349(5) Uani 1 1 d .
C4 C 0.12998(10) 0.55488(12) 0.24389(14) 0.0356(5) Uani 1 1 d .
C3 C 0.15026(10) 0.51758(12) 0.31908(14) 0.0348(5) Uani 1 1 d .
C5 C 0.08543(12) 0.53714(13) 0.15821(15) 0.0412(5) Uani 1 1 d .
C6 C 0.02982(15) 0.5050(2) 0.1480(2) 0.0616(8) Uani 1 1 d .
H6A H 0.0029(17) 0.498(2) 0.092(3) 0.081(11) Uiso 1 1 d .
H6B H 0.0161(18) 0.505(2) 0.191(3) 0.090(13) Uiso 1 1 d .
C7 C 0.10155(15) 0.55801(17) 0.08670(16) 0.0561(7) Uani 1 1 d .
H7A H 0.0683 0.5446 0.0345 0.084 Uiso 1 1 calc R
H7B H 0.1390 0.5327 0.0898 0.084 Uiso 1 1 calc R
H7C H 0.1082 0.6107 0.0877 0.084 Uiso 1 1 calc R
C2 C 0.12922(11) 0.44510(13) 0.33250(14) 0.0384(5) Uani 1 1 d .
H2 H 0.1005 0.4209 0.2855 0.046 Uiso 1 1 calc R
C1 C 0.14804(12) 0.41050(13) 0.40735(15) 0.0406(5) Uani 1 1 d .
H1 H 0.1795 0.4331 0.4527 0.049 Uiso 1 1 calc R
C11 C 0.23203(11) 0.65214(13) 0.23836(15) 0.0393(5) Uani 1 1 d .
C12 C 0.25217(12) 0.72281(15) 0.22875(16) 0.0465(6) Uani 1 1 d .
H12 H 0.2334 0.7641 0.2425 0.056 Uiso 1 1 calc R
C13 C 0.29969(14) 0.73205(17) 0.19902(19) 0.0591(7) Uani 1 1 d .
H13 H 0.3133 0.7796 0.1930 0.071 Uiso 1 1 calc R
C14 C 0.32715(15) 0.6718(2) 0.1782(2) 0.0655(8) Uani 1 1 d .
H14 H 0.3595 0.6783 0.1580 0.079 Uiso 1 1 calc R
C15 C 0.30715(14) 0.60167(19) 0.1869(2) 0.0626(8) Uani 1 1 d .
H15 H 0.3257 0.5607 0.1721 0.075 Uiso 1 1 calc R
C16 C 0.26001(12) 0.59175(15) 0.21720(17) 0.0491(6) Uani 1 1 d .
H16 H 0.2468 0.5440 0.2235 0.059 Uiso 1 1 calc R
C21 C 0.12843(10) 0.72124(13) 0.26316(15) 0.0375(5) Uani 1 1 d .
C22 C 0.07813(14) 0.73115(17) 0.18902(18) 0.0571(7) Uani 1 1 d .
H22 H 0.0649 0.6926 0.1495 0.069 Uiso 1 1 calc R
C23 C 0.04728(16) 0.79733(19) 0.1728(2) 0.0702(9) Uani 1 1 d .
H23 H 0.0129 0.8036 0.1223 0.084 Uiso 1 1 calc R
C24 C 0.06631(15) 0.85400(16) 0.2295(2) 0.0613(8) Uani 1 1 d .
H24 H 0.0458 0.8995 0.2173 0.074 Uiso 1 1 calc R
C25 C 0.11536(14) 0.84433(16) 0.3044(2) 0.0637(8) Uani 1 1 d .
H25 H 0.1278 0.8829 0.3440 0.076 Uiso 1 1 calc R
C26 C 0.14652(13) 0.77803(16) 0.32158(19) 0.0542(7) Uani 1 1 d .
H26 H 0.1800 0.7715 0.3730 0.065 Uiso 1 1 calc R
C31 C 0.27102(11) 0.56444(13) 0.41760(14) 0.0382(5) Uani 1 1 d .
F32 F 0.28260(7) 0.69033(8) 0.45471(11) 0.0579(4) Uani 1 1 d .
C32 C 0.30823(11) 0.62605(14) 0.44493(16) 0.0442(6) Uani 1 1 d .
F33 F 0.40401(8) 0.68856(11) 0.48645(16) 0.0855(7) Uani 1 1 d .
C33 C 0.37084(13) 0.62697(16) 0.4610(2) 0.0568(7) Uani 1 1 d .
F34 F 0.45993(8) 0.56352(12) 0.46594(18) 0.0964(7) Uani 1 1 d .
C34 C 0.39904(12) 0.56349(18) 0.4507(2) 0.0629(8) Uani 1 1 d .
F35 F 0.39180(9) 0.43882(10) 0.41266(15) 0.0824(6) Uani 1 1 d .
C35 C 0.36481(13) 0.50081(16) 0.4240(2) 0.0562(7) Uani 1 1 d .
F36 F 0.27109(7) 0.43891(8) 0.38109(11) 0.0601(4) Uani 1 1 d .
C36 C 0.30192(12) 0.50244(14) 0.40815(16) 0.0439(6) Uani 1 1 d .
C41 C 0.17199(10) 0.59925(12) 0.46320(14) 0.0357(5) Uani 1 1 d .
F42 F 0.07380(6) 0.63327(9) 0.36490(9) 0.0502(4) Uani 1 1 d .
C42 C 0.11271(11) 0.62633(13) 0.44567(14) 0.0381(5) Uani 1 1 d .
F43 F 0.03172(7) 0.67191(10) 0.48519(10) 0.0588(4) Uani 1 1 d .
C43 C 0.08946(12) 0.64639(14) 0.50689(16) 0.0435(6) Uani 1 1 d .
F44 F 0.10462(9) 0.66072(10) 0.65140(10) 0.0636(4) Uani 1 1 d .
C44 C 0.12617(13) 0.64071(14) 0.59121(16) 0.0455(6) Uani 1 1 d .
F45 F 0.22074(8) 0.60440(10) 0.69488(9) 0.0614(4) Uani 1 1 d .
C45 C 0.18470(13) 0.61321(14) 0.61243(15) 0.0442(6) Uani 1 1 d .
F46 F 0.26341(7) 0.56347(9) 0.57662(9) 0.0551(4) Uani 1 1 d .
C46 C 0.20610(11) 0.59317(13) 0.54955(15) 0.0397(5) Uani 1 1 d .
C51 C 0.12376(12) 0.34021(13) 0.42497(15) 0.0421(5) Uani 1 1 d .
C52 C 0.15909(15) 0.29694(15) 0.49273(17) 0.0537(7) Uani 1 1 d .
H52 H 0.1993 0.3119 0.5264 0.064 Uiso 1 1 calc R
C53 C 0.13562(18) 0.23141(16) 0.5115(2) 0.0656(9) Uani 1 1 d .
H53 H 0.1601 0.2023 0.5573 0.079 Uiso 1 1 calc R
C54 C 0.07715(18) 0.20932(17) 0.4635(2) 0.0659(9) Uani 1 1 d .
H54 H 0.0614 0.1652 0.4765 0.079 Uiso 1 1 calc R
C55 C 0.04141(16) 0.25146(17) 0.3965(2) 0.0642(8) Uani 1 1 d .
H55 H 0.0011 0.2362 0.3637 0.077 Uiso 1 1 calc R
C56 C 0.06438(13) 0.31644(15) 0.37671(19) 0.0524(7) Uani 1 1 d .
H56 H 0.0396 0.3447 0.3303 0.063 Uiso 1 1 calc R
C61 C 0.5000 0.5754(7) 0.2500 0.229(6) Uani 1 2 d SU
H61A H 0.4727 0.6076 0.2669 0.275 Uiso 0.50 1 calc PR
H61B H 0.5273 0.6076 0.2331 0.275 Uiso 0.50 1 calc PR
Cl1 Cl 0.54550(8) 0.53140(8) 0.33918(11) 0.1282(5) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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
C4 P1 C21 116.00(11) .
C4 P1 C11 112.05(11) .
C21 P1 C11 105.73(11) .
C4 P1 B1 77.46(10) .
C21 P1 B1 126.61(11) .
C11 P1 B1 116.38(11) .
C41 B1 C31 115.98(19) .
C41 B1 C3 114.32(19) .
C31 B1 C3 119.9(2) .
C41 B1 P1 117.31(16) .
C31 B1 P1 103.81(15) .
C3 B1 P1 79.61(13) .
C3 C4 C5 133.3(2) .
C3 C4 P1 96.79(16) .
C5 C4 P1 129.82(17) .
C4 C3 C2 125.1(2) .
C4 C3 B1 106.13(19) .
C2 C3 B1 128.6(2) .
C6 C5 C7 121.9(2) .
C6 C5 C4 120.5(2) .
C7 C5 C4 117.5(2) .
C5 C6 H6A 116(2) .
C5 C6 H6B 119(3) .
H6A C6 H6B 121(3) .
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 .
C1 C2 C3 124.2(2) .
C1 C2 H2 117.9 .
C3 C2 H2 117.9 .
C2 C1 C51 125.7(2) .
C2 C1 H1 117.1 .
C51 C1 H1 117.1 .
C16 C11 C12 119.3(2) .
C16 C11 P1 119.32(19) .
C12 C11 P1 121.35(19) .
C13 C12 C11 120.1(3) .
C13 C12 H12 120.0 .
C11 C12 H12 120.0 .
C14 C13 C12 120.2(3) .
C14 C13 H13 119.9 .
C12 C13 H13 119.9 .
C13 C14 C15 120.1(3) .
C13 C14 H14 120.0 .
C15 C14 H14 120.0 .
C16 C15 C14 120.2(3) .
C16 C15 H15 119.9 .
C14 C15 H15 119.9 .
C15 C16 C11 120.2(3) .
C15 C16 H16 119.9 .
C11 C16 H16 119.9 .
C22 C21 C26 119.2(2) .
C22 C21 P1 121.09(19) .
C26 C21 P1 119.65(19) .
C23 C22 C21 120.2(3) .
C23 C22 H22 119.9 .
C21 C22 H22 119.9 .
C24 C23 C22 120.5(3) .
C24 C23 H23 119.8 .
C22 C23 H23 119.8 .
C23 C24 C25 119.9(3) .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
C24 C25 C26 120.1(3) .
C24 C25 H25 119.9 .
C26 C25 H25 119.9 .
C25 C26 C21 120.0(3) .
C25 C26 H26 120.0 .
C21 C26 H26 120.0 .
C36 C31 C32 114.3(2) .
C36 C31 B1 126.5(2) .
C32 C31 B1 118.8(2) .
F32 C32 C33 116.5(2) .
F32 C32 C31 119.4(2) .
C33 C32 C31 124.1(2) .
F33 C33 C34 120.0(2) .
F33 C33 C32 121.1(3) .
C34 C33 C32 119.0(3) .
F34 C34 C35 120.6(3) .
F34 C34 C33 119.7(3) .
C35 C34 C33 119.7(2) .
F35 C35 C34 120.1(3) .
F35 C35 C36 120.4(3) .
C34 C35 C36 119.4(2) .
F36 C36 C31 120.4(2) .
F36 C36 C35 116.1(2) .
C31 C36 C35 123.6(2) .
C46 C41 C42 113.2(2) .
C46 C41 B1 124.2(2) .
C42 C41 B1 122.6(2) .
F42 C42 C43 115.9(2) .
F42 C42 C41 119.9(2) .
C43 C42 C41 124.2(2) .
F43 C43 C44 119.5(2) .
F43 C43 C42 120.9(2) .
C44 C43 C42 119.6(2) .
F44 C44 C45 120.8(2) .
F44 C44 C43 120.4(2) .
C45 C44 C43 118.8(2) .
F45 C45 C44 119.9(2) .
F45 C45 C46 120.2(2) .
C44 C45 C46 119.9(2) .
F46 C46 C45 115.6(2) .
F46 C46 C41 120.1(2) .
C45 C46 C41 124.2(2) .
C52 C51 C56 118.1(2) .
C52 C51 C1 120.3(2) .
C56 C51 C1 121.5(2) .
C51 C52 C53 120.7(3) .
C51 C52 H52 119.7 .
C53 C52 H52 119.7 .
C54 C53 C52 120.3(3) .
C54 C53 H53 119.9 .
C52 C53 H53 119.9 .
C53 C54 C55 120.0(3) .
C53 C54 H54 120.0 .
C55 C54 H54 120.0 .
C54 C55 C56 120.4(3) .
C54 C55 H55 119.8 .
C56 C55 H55 119.8 .
C55 C56 C51 120.6(3) .
C55 C56 H56 119.7 .
C51 C56 H56 119.7 .
Cl1 C61 Cl1 123.7(7) 2_655
Cl1 C61 H61A 106.4 2_655
Cl1 C61 H61A 106.4 .
Cl1 C61 H61B 106.4 2_655
Cl1 C61 H61B 106.4 .
H61A C61 H61B 106.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C4 1.790(2) .
P1 C21 1.800(2) .
P1 C11 1.814(2) .
P1 B1 2.042(3) .
B1 C41 1.625(3) .
B1 C31 1.626(3) .
B1 C3 1.637(3) .
C4 C3 1.365(3) .
C4 C5 1.478(3) .
C3 C2 1.452(3) .
C5 C6 1.372(4) .
C5 C7 1.442(4) .
C6 H6A 0.93(4) .
C6 H6B 0.90(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C2 C1 1.337(3) .
C2 H2 0.9400 .
C1 C51 1.471(3) .
C1 H1 0.9400 .
C11 C16 1.388(4) .
C11 C12 1.397(3) .
C12 C13 1.382(4) .
C12 H12 0.9400 .
C13 C14 1.378(5) .
C13 H13 0.9400 .
C14 C15 1.383(5) .
C14 H14 0.9400 .
C15 C16 1.382(4) .
C15 H15 0.9400 .
C16 H16 0.9400 .
C21 C22 1.380(4) .
C21 C26 1.385(4) .
C22 C23 1.376(4) .
C22 H22 0.9400 .
C23 C24 1.368(5) .
C23 H23 0.9400 .
C24 C25 1.372(5) .
C24 H24 0.9400 .
C25 C26 1.382(4) .
C25 H25 0.9400 .
C26 H26 0.9400 .
C31 C36 1.377(3) .
C31 C32 1.388(3) .
F32 C32 1.349(3) .
C32 C33 1.381(4) .
F33 C33 1.339(3) .
C33 C34 1.370(4) .
F34 C34 1.344(3) .
C34 C35 1.369(4) .
F35 C35 1.338(3) .
C35 C36 1.388(4) .
F36 C36 1.349(3) .
C41 C46 1.390(3) .
C41 C42 1.390(3) .
F42 C42 1.342(3) .
C42 C43 1.381(3) .
F43 C43 1.339(3) .
C43 C44 1.374(4) .
F44 C44 1.339(3) .
C44 C45 1.370(4) .
F45 C45 1.350(3) .
C45 C46 1.378(4) .
F46 C46 1.354(3) .
C51 C52 1.387(4) .
C51 C56 1.392(4) .
C52 C53 1.395(4) .
C52 H52 0.9400 .
C53 C54 1.365(5) .
C53 H53 0.9400 .
C54 C55 1.370(5) .
C54 H54 0.9400 .
C55 C56 1.387(4) .
C55 H55 0.9400 .
C56 H56 0.9400 .
C61 Cl1 1.695(6) 2_655
C61 Cl1 1.695(6) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
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
C4 P1 B1 C41 -111.46(19)
C21 P1 B1 C41 1.8(2)
C11 P1 B1 C41 139.94(17)
C4 P1 B1 C31 119.15(17)
C21 P1 B1 C31 -127.64(16)
C11 P1 B1 C31 10.55(19)
C4 P1 B1 C3 0.66(13)
C21 P1 B1 C3 113.87(15)
C11 P1 B1 C3 -107.94(14)
C21 P1 C4 C3 -125.61(15)
C11 P1 C4 C3 112.87(16)
B1 P1 C4 C3 -0.78(15)
C21 P1 C4 C5 51.9(2)
C11 P1 C4 C5 -69.6(2)
B1 P1 C4 C5 176.7(2)
C5 C4 C3 C2 -1.2(4)
P1 C4 C3 C2 176.1(2)
C5 C4 C3 B1 -176.4(2)
P1 C4 C3 B1 0.99(19)
C41 B1 C3 C4 114.5(2)
C31 B1 C3 C4 -100.9(2)
P1 B1 C3 C4 -0.87(17)
C41 B1 C3 C2 -60.4(3)
C31 B1 C3 C2 84.2(3)
P1 B1 C3 C2 -175.8(2)
C3 C4 C5 C6 43.6(4)
P1 C4 C5 C6 -133.0(3)
C3 C4 C5 C7 -139.2(3)
P1 C4 C5 C7 44.2(3)
C4 C3 C2 C1 -177.6(2)
B1 C3 C2 C1 -3.5(4)
C3 C2 C1 C51 174.2(2)
C4 P1 C11 C16 -31.0(2)
C21 P1 C11 C16 -158.3(2)
B1 P1 C11 C16 55.5(2)
C4 P1 C11 C12 152.1(2)
C21 P1 C11 C12 24.8(2)
B1 P1 C11 C12 -121.4(2)
C16 C11 C12 C13 -0.4(4)
P1 C11 C12 C13 176.5(2)
C11 C12 C13 C14 0.4(4)
C12 C13 C14 C15 0.1(5)
C13 C14 C15 C16 -0.6(5)
C14 C15 C16 C11 0.6(5)
C12 C11 C16 C15 -0.1(4)
P1 C11 C16 C15 -177.1(2)
C4 P1 C21 C22 -35.9(3)
C11 P1 C21 C22 89.0(2)
B1 P1 C21 C22 -129.4(2)
C4 P1 C21 C26 147.0(2)
C11 P1 C21 C26 -88.2(2)
B1 P1 C21 C26 53.5(3)
C26 C21 C22 C23 1.4(4)
P1 C21 C22 C23 -175.8(3)
C21 C22 C23 C24 0.4(5)
C22 C23 C24 C25 -1.9(6)
C23 C24 C25 C26 1.6(5)
C24 C25 C26 C21 0.2(5)
C22 C21 C26 C25 -1.7(4)
P1 C21 C26 C25 175.5(2)
C41 B1 C31 C36 124.5(3)
C3 B1 C31 C36 -19.5(3)
P1 B1 C31 C36 -105.4(2)
C41 B1 C31 C32 -64.0(3)
C3 B1 C31 C32 152.0(2)
P1 B1 C31 C32 66.2(2)
C36 C31 C32 F32 178.7(2)
B1 C31 C32 F32 6.1(3)
C36 C31 C32 C33 0.6(4)
B1 C31 C32 C33 -172.0(3)
F32 C32 C33 F33 1.2(4)
C31 C32 C33 F33 179.3(3)
F32 C32 C33 C34 -178.9(3)
C31 C32 C33 C34 -0.8(5)
F33 C33 C34 F34 -0.2(5)
C32 C33 C34 F34 179.9(3)
F33 C33 C34 C35 -179.5(3)
C32 C33 C34 C35 0.6(5)
F34 C34 C35 F35 -0.1(5)
C33 C34 C35 F35 179.1(3)
F34 C34 C35 C36 -179.5(3)
C33 C34 C35 C36 -0.3(5)
C32 C31 C36 F36 -179.3(2)
B1 C31 C36 F36 -7.4(4)
C32 C31 C36 C35 -0.2(4)
B1 C31 C36 C35 171.7(2)
F35 C35 C36 F36 -0.2(4)
C34 C35 C36 F36 179.2(3)
F35 C35 C36 C31 -179.3(3)
C34 C35 C36 C31 0.1(4)
C31 B1 C41 C46 -19.0(3)
C3 B1 C41 C46 127.0(2)
P1 B1 C41 C46 -142.4(2)
C31 B1 C41 C42 164.2(2)
C3 B1 C41 C42 -49.8(3)
P1 B1 C41 C42 40.8(3)
C46 C41 C42 F42 -178.2(2)
B1 C41 C42 F42 -1.1(3)
C46 C41 C42 C43 0.8(3)
B1 C41 C42 C43 177.9(2)
F42 C42 C43 F43 -0.8(3)
C41 C42 C43 F43 -179.8(2)
F42 C42 C43 C44 179.7(2)
C41 C42 C43 C44 0.7(4)
F43 C43 C44 F44 -0.2(4)
C42 C43 C44 F44 179.2(2)
F43 C43 C44 C45 178.8(2)
C42 C43 C44 C45 -1.8(4)
F44 C44 C45 F45 1.6(4)
C43 C44 C45 F45 -177.4(2)
F44 C44 C45 C46 -179.8(2)
C43 C44 C45 C46 1.2(4)
F45 C45 C46 F46 1.5(3)
C44 C45 C46 F46 -177.1(2)
F45 C45 C46 C41 179.0(2)
C44 C45 C46 C41 0.4(4)
C42 C41 C46 F46 176.0(2)
B1 C41 C46 F46 -1.0(3)
C42 C41 C46 C45 -1.4(3)
B1 C41 C46 C45 -178.4(2)
C2 C1 C51 C52 157.3(3)
C2 C1 C51 C56 -25.1(4)
C56 C51 C52 C53 0.2(4)
C1 C51 C52 C53 177.9(3)
C51 C52 C53 C54 -0.5(5)
C52 C53 C54 C55 0.3(5)
C53 C54 C55 C56 0.3(5)
C54 C55 C56 C51 -0.6(5)
C52 C51 C56 C55 0.3(4)
C1 C51 C56 C55 -177.3(3)
