#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/35/4083541.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_4083541
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         '2(C30 H15 B Br F10 P), C7 H8'
_chemical_formula_sum            'C33.5 H19 B Br F10 P'
_chemical_formula_weight         733.18
_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                 111.974(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.451(3)
_cell_length_b                   8.0922(5)
_cell_length_c                   18.3949(10)
_cell_measurement_reflns_used    40282
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.4
_cell_volume                     5860.0(7)
_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, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS-II diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'Genix 3D micro-source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45650
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.8863
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+1.7949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4589
_reflns_number_total             5367
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om500385h_si_002.cif
_cod_data_source_block           wa1351
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083529--4083544.cif.
;
_cod_original_cell_volume        5860.0(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C33.50 H19 B Br F10 P'
_cod_database_code               4083541
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
B1 B 0.64301(8) 0.1080(4) 0.56701(17) 0.0279(6) Uani 1 1 d .
H1 H 0.6633(7) 0.081(4) 0.6237(18) 0.031(7) Uiso 1 1 d .
P1 P 0.643210(15) 0.35982(8) 0.58078(3) 0.02398(15) Uani 1 1 d .
Br1 Br 0.716297(7) 0.35803(4) 0.546267(17) 0.03669(11) Uani 1 1 d .
C1 C 0.64738(6) 0.4792(3) 0.50037(14) 0.0265(5) Uani 1 1 d .
C2 C 0.67632(7) 0.4690(3) 0.48157(16) 0.0299(6) Uani 1 1 d .
C3 C 0.67761(8) 0.5421(4) 0.41469(16) 0.0356(6) Uani 1 1 d .
H3 H 0.6974 0.5321 0.4026 0.043 Uiso 1 1 calc R
C4 C 0.64992(9) 0.6294(4) 0.36582(16) 0.0403(7) Uani 1 1 d .
H4 H 0.6503 0.6762 0.3188 0.048 Uiso 1 1 calc R
C5 C 0.62173(8) 0.6492(4) 0.38476(16) 0.0380(6) Uani 1 1 d .
H5 H 0.6031 0.7138 0.3522 0.046 Uiso 1 1 calc R
C6 C 0.62056(7) 0.5742(4) 0.45185(15) 0.0319(6) Uani 1 1 d .
H6 H 0.6010 0.5885 0.4646 0.038 Uiso 1 1 calc R
C11 C 0.60419(6) 0.4269(3) 0.59024(15) 0.0278(5) Uani 1 1 d .
C12 C 0.60450(7) 0.5102(4) 0.65686(16) 0.0339(6) Uani 1 1 d .
H12 H 0.6254 0.5463 0.6952 0.041 Uiso 1 1 calc R
C13 C 0.57424(8) 0.5402(4) 0.66719(19) 0.0431(7) Uani 1 1 d .
H13 H 0.5745 0.5969 0.7126 0.052 Uiso 1 1 calc R
C14 C 0.54401(8) 0.4882(5) 0.6121(2) 0.0476(8) Uani 1 1 d .
H14 H 0.5234 0.5072 0.6200 0.057 Uiso 1 1 calc R
C15 C 0.54324(7) 0.4083(4) 0.54498(19) 0.0420(7) Uani 1 1 d .
H15 H 0.5222 0.3747 0.5065 0.050 Uiso 1 1 calc R
C16 C 0.57326(7) 0.3773(4) 0.53387(17) 0.0331(6) Uani 1 1 d .
H16 H 0.5727 0.3221 0.4878 0.040 Uiso 1 1 calc R
C21 C 0.67729(6) 0.4354(3) 0.66733(14) 0.0272(5) Uani 1 1 d .
C22 C 0.69665(6) 0.3294(4) 0.72654(15) 0.0307(6) Uani 1 1 d .
H22 H 0.6915 0.2147 0.7236 0.037 Uiso 1 1 calc R
C23 C 0.72346(7) 0.3919(4) 0.78984(16) 0.0372(7) Uani 1 1 d .
H23 H 0.7368 0.3197 0.8303 0.045 Uiso 1 1 calc R
C24 C 0.73080(7) 0.5573(5) 0.79450(17) 0.0431(7) Uani 1 1 d .
H24 H 0.7495 0.5988 0.8377 0.052 Uiso 1 1 calc R
C25 C 0.71102(8) 0.6652(4) 0.73618(18) 0.0410(7) Uani 1 1 d .
H25 H 0.7159 0.7802 0.7401 0.049 Uiso 1 1 calc R
C26 C 0.68442(7) 0.6040(4) 0.67313(17) 0.0336(6) Uani 1 1 d .
H26 H 0.6708 0.6770 0.6333 0.040 Uiso 1 1 calc R
C31 C 0.60816(7) 0.0366(3) 0.57109(16) 0.0302(6) Uani 1 1 d .
C32 C 0.60255(7) 0.0527(4) 0.64074(16) 0.0339(6) Uani 1 1 d .
C33 C 0.57356(8) 0.0022(4) 0.65084(19) 0.0413(7) Uani 1 1 d .
C34 C 0.54848(8) -0.0736(4) 0.5902(2) 0.0442(7) Uani 1 1 d .
C35 C 0.55284(8) -0.0979(4) 0.52080(19) 0.0417(7) Uani 1 1 d .
C36 C 0.58215(7) -0.0434(4) 0.51290(16) 0.0334(6) Uani 1 1 d .
F32 F 0.62631(5) 0.1285(2) 0.70235(9) 0.0407(4) Uani 1 1 d .
F33 F 0.57001(6) 0.0254(3) 0.72004(12) 0.0590(6) Uani 1 1 d .
F34 F 0.51984(5) -0.1255(3) 0.59862(14) 0.0616(6) Uani 1 1 d .
F35 F 0.52855(5) -0.1754(3) 0.46166(13) 0.0563(5) Uani 1 1 d .
F36 F 0.58394(4) -0.0698(2) 0.44177(9) 0.0417(4) Uani 1 1 d .
C41 C 0.65279(6) 0.0657(3) 0.49233(14) 0.0276(5) Uani 1 1 d .
C42 C 0.63685(7) 0.1279(3) 0.41778(16) 0.0303(6) Uani 1 1 d .
C43 C 0.64916(8) 0.1134(4) 0.35860(16) 0.0372(7) Uani 1 1 d .
C44 C 0.67861(8) 0.0255(4) 0.37268(18) 0.0407(7) Uani 1 1 d .
C45 C 0.69467(7) -0.0459(4) 0.44343(19) 0.0376(6) Uani 1 1 d .
C46 C 0.68170(7) -0.0261(3) 0.50164(16) 0.0317(6) Uani 1 1 d .
F42 F 0.60792(4) 0.2156(2) 0.40126(9) 0.0378(4) Uani 1 1 d .
F43 F 0.63341(6) 0.1858(2) 0.28873(10) 0.0527(5) Uani 1 1 d .
F44 F 0.69148(6) 0.0100(3) 0.31599(13) 0.0606(6) Uani 1 1 d .
F45 F 0.72314(5) -0.1356(2) 0.45749(14) 0.0530(5) Uani 1 1 d .
F46 F 0.69972(4) -0.0975(2) 0.57109(10) 0.0423(4) Uani 1 1 d .
C51 C 0.5000 0.4142(16) 0.7500 0.111(3) Uani 1 2 d S
C52 C 0.52692(13) 0.5014(15) 0.8025(3) 0.117(3) Uani 1 1 d .
H52 H 0.5459 0.4464 0.8397 0.140 Uiso 1 1 calc R
C53 C 0.5252(2) 0.671(2) 0.7986(5) 0.158(5) Uani 1 1 d .
H53 H 0.5437 0.7316 0.8340 0.189 Uiso 1 1 calc R
C54 C 0.5000 0.753(2) 0.7500 0.173(7) Uani 1 2 d S
H54 H 0.5000 0.8699 0.7500 0.207 Uiso 1 2 calc SR
C57 C 0.5000 0.247(3) 0.7500 0.254(11) Uani 1 2 d S
H57A H 0.5183 0.2070 0.7973 0.382 Uiso 0.50 1 calc PR
H57B H 0.5036 0.2070 0.7035 0.382 Uiso 0.50 1 calc PR
H57C H 0.4781 0.2070 0.7493 0.382 Uiso 0.50 1 calc PR
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'
Br Br -0.2901 2.4595 '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'
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
C41 B1 C31 119.7(2) . .
C41 B1 P1 108.99(18) . .
C31 B1 P1 108.09(19) . .
C41 B1 H1 114.0(15) . .
C31 B1 H1 106.9(15) . .
P1 B1 H1 96.6(17) . .
C21 P1 C11 105.81(12) . .
C21 P1 C1 104.20(12) . .
C11 P1 C1 106.72(12) . .
C21 P1 B1 114.13(13) . .
C11 P1 B1 110.34(12) . .
C1 P1 B1 114.93(12) . .
C6 C1 C2 117.3(2) . .
C6 C1 P1 120.56(19) . .
C2 C1 P1 121.9(2) . .
C3 C2 C1 121.7(3) . .
C3 C2 Br1 115.9(2) . .
C1 C2 Br1 122.4(2) . .
C4 C3 C2 119.4(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 119.8(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C1 C6 C5 121.3(3) . .
C1 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C16 C11 C12 119.3(2) . .
C16 C11 P1 118.9(2) . .
C12 C11 P1 121.4(2) . .
C13 C12 C11 120.0(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 120.4(3) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C16 120.0(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 120.0(3) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C22 C21 C26 119.8(2) . .
C22 C21 P1 121.6(2) . .
C26 C21 P1 118.5(2) . .
C23 C22 C21 119.5(3) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C22 120.4(3) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 120.4(3) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 119.5(3) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C21 120.3(3) . .
C25 C26 H26 119.8 . .
C21 C26 H26 119.8 . .
C36 C31 C32 113.3(2) . .
C36 C31 B1 127.8(2) . .
C32 C31 B1 118.9(2) . .
F32 C32 C33 116.6(2) . .
F32 C32 C31 118.9(2) . .
C33 C32 C31 124.5(3) . .
F33 C33 C34 120.3(3) . .
F33 C33 C32 120.5(3) . .
C34 C33 C32 119.2(3) . .
F34 C34 C33 120.5(3) . .
F34 C34 C35 120.2(3) . .
C33 C34 C35 119.3(3) . .
F35 C35 C34 119.5(3) . .
F35 C35 C36 121.0(3) . .
C34 C35 C36 119.6(3) . .
F36 C36 C31 120.4(2) . .
F36 C36 C35 115.5(3) . .
C31 C36 C35 124.1(3) . .
C42 C41 C46 113.6(2) . .
C42 C41 B1 125.6(2) . .
C46 C41 B1 120.4(2) . .
F42 C42 C43 116.7(2) . .
F42 C42 C41 118.9(2) . .
C43 C42 C41 124.4(3) . .
F43 C43 C44 119.9(3) . .
F43 C43 C42 121.3(3) . .
C44 C43 C42 118.8(3) . .
F44 C44 C45 120.0(3) . .
F44 C44 C43 120.2(3) . .
C45 C44 C43 119.8(3) . .
F45 C45 C44 120.5(3) . .
F45 C45 C46 120.1(3) . .
C44 C45 C46 119.5(3) . .
F46 C46 C45 115.7(2) . .
F46 C46 C41 120.5(2) . .
C45 C46 C41 123.7(3) . .
C57 C51 C52 120.7(6) . .
C57 C51 C52 120.7(6) . 2_656
C52 C51 C52 118.6(12) . 2_656
C53 C52 C51 117.4(8) . .
C53 C52 H52 121.3 . .
C51 C52 H52 121.3 . .
C54 C53 C52 124.2(12) . .
C54 C53 H53 117.9 . .
C52 C53 H53 117.9 . .
C53 C54 C53 118(2) . 2_656
C53 C54 H54 120.9 . .
C53 C54 H54 120.9 2_656 .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C41 1.614(4) .
B1 C31 1.616(4) .
B1 P1 2.053(3) .
B1 H1 1.10(3) .
P1 C21 1.811(3) .
P1 C11 1.812(3) .
P1 C1 1.830(3) .
Br1 C2 1.895(3) .
C1 C6 1.387(4) .
C1 C2 1.398(4) .
C2 C3 1.384(4) .
C3 C4 1.378(5) .
C3 H3 0.9500 .
C4 C5 1.375(5) .
C4 H4 0.9500 .
C5 C6 1.393(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C11 C16 1.394(4) .
C11 C12 1.394(4) .
C12 C13 1.389(4) .
C12 H12 0.9500 .
C13 C14 1.370(5) .
C13 H13 0.9500 .
C14 C15 1.383(5) .
C14 H14 0.9500 .
C15 C16 1.387(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C22 1.389(4) .
C21 C26 1.393(4) .
C22 C23 1.384(4) .
C22 H22 0.9500 .
C23 C24 1.369(5) .
C23 H23 0.9500 .
C24 C25 1.394(5) .
C24 H24 0.9500 .
C25 C26 1.373(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.378(4) .
C31 C32 1.394(4) .
C32 F32 1.350(3) .
C32 C33 1.374(4) .
C33 F33 1.350(4) .
C33 C34 1.365(5) .
C34 F34 1.349(3) .
C34 C35 1.372(5) .
C35 F35 1.342(4) .
C35 C36 1.378(4) .
C36 F36 1.356(3) .
C41 C42 1.378(4) .
C41 C46 1.389(4) .
C42 F42 1.351(3) .
C42 C43 1.378(4) .
C43 F43 1.341(3) .
C43 C44 1.377(5) .
C44 F44 1.352(3) .
C44 C45 1.352(5) .
C45 F45 1.349(3) .
C45 C46 1.385(4) .
C46 F46 1.349(3) .
C51 C57 1.35(2) .
C51 C52 1.382(10) .
C51 C52 1.382(10) 2_656
C52 C53 1.372(14) .
C52 H52 0.9500 .
C53 C54 1.291(16) .
C53 H53 0.9500 .
C54 C53 1.291(16) 2_656
C54 H54 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C41 B1 P1 C21 -111.20(18) . .
C31 B1 P1 C21 117.24(18) . .
C41 B1 P1 C11 129.83(18) . .
C31 B1 P1 C11 -1.7(2) . .
C41 B1 P1 C1 9.1(2) . .
C31 B1 P1 C1 -122.45(18) . .
C21 P1 C1 C6 -122.4(2) . .
C11 P1 C1 C6 -10.7(3) . .
B1 P1 C1 C6 112.0(2) . .
C21 P1 C1 C2 62.6(2) . .
C11 P1 C1 C2 174.2(2) . .
B1 P1 C1 C2 -63.1(3) . .
C6 C1 C2 C3 -3.9(4) . .
P1 C1 C2 C3 171.3(2) . .
C6 C1 C2 Br1 175.2(2) . .
P1 C1 C2 Br1 -9.6(3) . .
C1 C2 C3 C4 1.0(4) . .
Br1 C2 C3 C4 -178.1(2) . .
C2 C3 C4 C5 2.4(4) . .
C3 C4 C5 C6 -2.9(5) . .
C2 C1 C6 C5 3.4(4) . .
P1 C1 C6 C5 -171.9(2) . .
C4 C5 C6 C1 0.0(4) . .
C21 P1 C11 C16 -176.0(2) . .
C1 P1 C11 C16 73.5(2) . .
B1 P1 C11 C16 -52.0(2) . .
C21 P1 C11 C12 -3.5(3) . .
C1 P1 C11 C12 -114.1(2) . .
B1 P1 C11 C12 120.4(2) . .
C16 C11 C12 C13 1.1(4) . .
P1 C11 C12 C13 -171.3(2) . .
C11 C12 C13 C14 0.0(5) . .
C12 C13 C14 C15 -1.3(5) . .
C13 C14 C15 C16 1.3(5) . .
C14 C15 C16 C11 -0.2(5) . .
C12 C11 C16 C15 -1.1(4) . .
P1 C11 C16 C15 171.5(2) . .
C11 P1 C21 C22 108.6(2) . .
C1 P1 C21 C22 -139.1(2) . .
B1 P1 C21 C22 -12.9(2) . .
C11 P1 C21 C26 -72.8(2) . .
C1 P1 C21 C26 39.6(2) . .
B1 P1 C21 C26 165.7(2) . .
C26 C21 C22 C23 -1.7(4) . .
P1 C21 C22 C23 176.97(19) . .
C21 C22 C23 C24 0.4(4) . .
C22 C23 C24 C25 1.1(4) . .
C23 C24 C25 C26 -1.2(4) . .
C24 C25 C26 C21 -0.1(4) . .
C22 C21 C26 C25 1.5(4) . .
P1 C21 C26 C25 -177.1(2) . .
C41 B1 C31 C36 -8.8(4) . .
P1 B1 C31 C36 116.6(3) . .
C41 B1 C31 C32 170.3(3) . .
P1 B1 C31 C32 -64.2(3) . .
C36 C31 C32 F32 179.8(2) . .
B1 C31 C32 F32 0.5(4) . .
C36 C31 C32 C33 -3.0(4) . .
B1 C31 C32 C33 177.8(3) . .
F32 C32 C33 F33 -1.4(4) . .
C31 C32 C33 F33 -178.8(3) . .
F32 C32 C33 C34 179.3(3) . .
C31 C32 C33 C34 2.0(5) . .
F33 C33 C34 F34 0.3(5) . .
C32 C33 C34 F34 179.5(3) . .
F33 C33 C34 C35 -179.1(3) . .
C32 C33 C34 C35 0.2(5) . .
F34 C34 C35 F35 -0.8(5) . .
C33 C34 C35 F35 178.6(3) . .
F34 C34 C35 C36 179.6(3) . .
C33 C34 C35 C36 -1.0(5) . .
C32 C31 C36 F36 -179.5(3) . .
B1 C31 C36 F36 -0.3(4) . .
C32 C31 C36 C35 2.1(4) . .
B1 C31 C36 C35 -178.7(3) . .
F35 C35 C36 F36 1.7(4) . .
C34 C35 C36 F36 -178.7(3) . .
F35 C35 C36 C31 -179.8(3) . .
C34 C35 C36 C31 -0.2(5) . .
C31 B1 C41 C42 71.1(4) . .
P1 B1 C41 C42 -54.0(3) . .
C31 B1 C41 C46 -116.5(3) . .
P1 B1 C41 C46 118.4(2) . .
C46 C41 C42 F42 178.3(2) . .
B1 C41 C42 F42 -8.9(4) . .
C46 C41 C42 C43 -4.8(4) . .
B1 C41 C42 C43 168.1(3) . .
F42 C42 C43 F43 1.2(4) . .
C41 C42 C43 F43 -175.8(3) . .
F42 C42 C43 C44 179.9(2) . .
C41 C42 C43 C44 2.8(4) . .
F43 C43 C44 F44 -0.8(4) . .
C42 C43 C44 F44 -179.5(3) . .
F43 C43 C44 C45 179.3(3) . .
C42 C43 C44 C45 0.6(4) . .
F44 C44 C45 F45 -1.4(4) . .
C43 C44 C45 F45 178.5(3) . .
F44 C44 C45 C46 178.5(3) . .
C43 C44 C45 C46 -1.6(4) . .
F45 C45 C46 F46 1.6(4) . .
C44 C45 C46 F46 -178.3(3) . .
F45 C45 C46 C41 179.2(3) . .
C44 C45 C46 C41 -0.7(4) . .
C42 C41 C46 F46 -178.8(2) . .
B1 C41 C46 F46 7.9(4) . .
C42 C41 C46 C45 3.7(4) . .
B1 C41 C46 C45 -169.6(3) . .
C57 C51 C52 C53 179.6(4) . .
C52 C51 C52 C53 -0.4(4) 2_656 .
C51 C52 C53 C54 0.8(10) . .
C52 C53 C54 C53 -0.4(5) . 2_656
