#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:26:00 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129684.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_4129684
loop_
_publ_author_name
'Tsao, Fu An'
'Cao, Levy'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 Double FLP-Alkyne Exchange Reactions: A Facile Route to Te/B
 Heterocycles.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13264
_journal_page_last               13267
_journal_paper_doi               10.1021/jacs.5b09526
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C37 H38 B Te'
_chemical_formula_weight         621.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.424(10)
_cell_angle_beta                 91.189(10)
_cell_angle_gamma                96.810(10)
_cell_formula_units_Z            2
_cell_length_a                   9.695(2)
_cell_length_b                   10.677(2)
_cell_length_c                   16.034(3)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.44
_cell_volume                     1569.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26525
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0221
_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)+(0.0195P)²+0.6860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                6541
_reflns_number_total             7167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b09526_si_003.cif
_cod_data_source_block           jt027_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4129684
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Te1 Te -0.146636(12) 0.105757(10) 0.413981(7) 0.02077(4) Uani 1 1 d .
C1 C -0.22773(17) -0.05769(17) 0.45217(11) 0.0209(3) Uani 1 1 d .
C5 C -0.26953(17) -0.02349(16) 0.54417(10) 0.0199(3) Uani 1 1 d .
C10 C -0.39623(19) -0.08262(19) 0.56384(12) 0.0294(4) Uani 1 1 d .
H10A H -0.4554 -0.1407 0.5188 0.035 Uiso 1 1 calc R
C2 C -0.24290(18) -0.18277(17) 0.39625(11) 0.0235(4) Uani 1 1 d .
H2A H -0.2789 -0.2489 0.4196 0.028 Uiso 1 1 calc R
C15 C -0.23625(17) -0.38266(16) 0.24816(11) 0.0207(3) Uani 1 1 d .
C20 C -0.28833(18) -0.42739(17) 0.16042(11) 0.0249(4) Uani 1 1 d .
H20A H -0.3029 -0.3656 0.1319 0.030 Uiso 1 1 calc R
C19 C -0.3188(2) -0.56176(18) 0.11505(13) 0.0320(4) Uani 1 1 d .
H19A H -0.3560 -0.5887 0.0576 0.038 Uiso 1 1 calc R
C18 C -0.2935(2) -0.65494(19) 0.15562(15) 0.0372(5) Uani 1 1 d .
H18A H -0.3133 -0.7447 0.1253 0.045 Uiso 1 1 calc R
C17 C -0.2389(2) -0.61473(18) 0.24117(15) 0.0357(5) Uani 1 1 d .
H17A H -0.2204 -0.6775 0.2680 0.043 Uiso 1 1 calc R
C16 C -0.21155(19) -0.48015(18) 0.28729(12) 0.0272(4) Uani 1 1 d .
H16A H -0.1762 -0.4544 0.3451 0.033 Uiso 1 1 calc R
C3 C -0.14759(17) -0.13283(16) 0.25214(11) 0.0204(3) Uani 1 1 d .
H3A H -0.1337 -0.1697 0.1931 0.025 Uiso 1 1 calc R
C4 C -0.11122(16) 0.00005(16) 0.28527(10) 0.0180(3) Uani 1 1 d .
C21 C -0.04658(17) 0.08483(15) 0.23474(10) 0.0181(3) Uani 1 1 d .
C26 C 0.05991(18) 0.18925(16) 0.27178(11) 0.0218(3) Uani 1 1 d .
H26A H 0.0928 0.2049 0.3294 0.026 Uiso 1 1 calc R
C25 C 0.11701(18) 0.26952(17) 0.22414(11) 0.0230(4) Uani 1 1 d .
H25A H 0.1877 0.3379 0.2503 0.028 Uiso 1 1 calc R
C24 C 0.07035(17) 0.24964(16) 0.13735(11) 0.0200(3) Uani 1 1 d .
C27 C 0.13183(18) 0.34379(18) 0.08793(11) 0.0243(4) Uani 1 1 d .
C40 C 0.0527(2) 0.31806(19) -0.00066(12) 0.0313(4) Uani 1 1 d .
H40A H 0.0580 0.2290 -0.0364 0.047 Uiso 1 1 calc R
H40B H 0.0936 0.3789 -0.0296 0.047 Uiso 1 1 calc R
H40C H -0.0430 0.3302 0.0085 0.047 Uiso 1 1 calc R
C38 C 0.2857(2) 0.3260(3) 0.07331(17) 0.0510(6) Uani 1 1 d .
H38A H 0.2921 0.2361 0.0397 0.077 Uiso 1 1 calc R
H38B H 0.3361 0.3461 0.1289 0.077 Uiso 1 1 calc R
H38C H 0.3247 0.3847 0.0423 0.077 Uiso 1 1 calc R
C39 C 0.1195(2) 0.48802(19) 0.14205(13) 0.0385(5) Uani 1 1 d .
H39A H 0.0233 0.4980 0.1508 0.058 Uiso 1 1 calc R
H39B H 0.1581 0.5471 0.1112 0.058 Uiso 1 1 calc R
H39C H 0.1695 0.5086 0.1978 0.058 Uiso 1 1 calc R
C23 C -0.03289(18) 0.14296(16) 0.09989(10) 0.0211(3) Uani 1 1 d .
H23A H -0.0636 0.1255 0.0417 0.025 Uiso 1 1 calc R
C22 C -0.09091(17) 0.06228(16) 0.14741(11) 0.0199(3) Uani 1 1 d .
H22A H -0.1600 -0.0075 0.1207 0.024 Uiso 1 1 calc R
C8 C -0.22419(17) 0.09171(17) 0.69906(11) 0.0214(3) Uani 1 1 d .
H8A H -0.1658 0.1512 0.7438 0.026 Uiso 1 1 calc R
C7 C -0.34938(17) 0.03182(16) 0.71983(10) 0.0193(3) Uani 1 1 d .
C6 C -0.18468(17) 0.06476(16) 0.61340(11) 0.0202(3) Uani 1 1 d .
H6A H -0.1004 0.1061 0.6020 0.024 Uiso 1 1 calc R
C9 C -0.43472(19) -0.05547(19) 0.64994(11) 0.0280(4) Uani 1 1 d .
H9A H -0.5193 -0.0963 0.6614 0.034 Uiso 1 1 calc R
C11 C -0.39316(18) 0.06374(18) 0.81471(11) 0.0233(4) Uani 1 1 d .
C13 C -0.2678(2) 0.0810(3) 0.87828(13) 0.0474(6) Uani 1 1 d .
H13A H -0.2269 0.0002 0.8647 0.071 Uiso 1 1 calc R
H13B H -0.2974 0.1024 0.9371 0.071 Uiso 1 1 calc R
H13C H -0.2003 0.1513 0.8730 0.071 Uiso 1 1 calc R
C12 C -0.4576(3) 0.1939(2) 0.83725(14) 0.0512(6) Uani 1 1 d .
H12A H -0.4857 0.2157 0.8964 0.077 Uiso 1 1 calc R
H12B H -0.5372 0.1836 0.7980 0.077 Uiso 1 1 calc R
H12C H -0.3901 0.2637 0.8314 0.077 Uiso 1 1 calc R
C14 C -0.5020(3) -0.0444(3) 0.82626(14) 0.0593(8) Uani 1 1 d .
H14A H -0.4637 -0.1266 0.8125 0.089 Uiso 1 1 calc R
H14B H -0.5823 -0.0540 0.7878 0.089 Uiso 1 1 calc R
H14C H -0.5283 -0.0207 0.8858 0.089 Uiso 1 1 calc R
B3 B -0.2086(2) -0.22988(19) 0.29959(13) 0.0207(4) Uani 1 1 d .
C45 C -0.4344(2) -0.5307(2) 0.64083(14) 0.0407(5) Uani 1 1 d .
H45A H -0.5174 -0.5367 0.6683 0.049 Uiso 1 1 calc R
C44 C -0.4053(2) -0.4344(2) 0.60006(14) 0.0402(5) Uani 1 1 d .
H44A H -0.4687 -0.3755 0.6002 0.048 Uiso 1 1 calc R
C43 C -0.2814(2) -0.4250(2) 0.55882(12) 0.0334(4) Uani 1 1 d .
H43A H -0.2629 -0.3606 0.5309 0.040 Uiso 1 1 calc R
C42 C -0.1843(2) -0.51216(18) 0.55913(11) 0.0264(4) Uani 1 1 d .
C41 C -0.0540(2) -0.50274(18) 0.51756(12) 0.0300(4) Uani 1 1 d .
C47 C -0.2142(2) -0.60835(18) 0.60152(12) 0.0297(4) Uani 1 1 d .
H47A H -0.1499 -0.6656 0.6034 0.036 Uiso 1 1 calc R
C46 C -0.3394(2) -0.6186(2) 0.64068(13) 0.0353(4) Uani 1 1 d .
H46A H -0.3599 -0.6847 0.6670 0.042 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 0.0033 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'
Te Te -0.5308 1.6751 '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
C1 Te1 C4 96.66(6) .
C2 C1 C5 123.86(15) .
C2 C1 Te1 122.06(12) .
C5 C1 Te1 114.07(11) .
C6 C5 C10 117.85(15) .
C6 C5 C1 122.15(15) .
C10 C5 C1 119.99(15) .
C9 C10 C5 120.77(17) .
C9 C10 H10A 119.6 .
C5 C10 H10A 119.6 .
C1 C2 B3 128.71(15) .
C1 C2 H2A 115.6 .
B3 C2 H2A 115.6 .
C20 C15 C16 116.78(16) .
C20 C15 B3 120.93(15) .
C16 C15 B3 122.29(16) .
C19 C20 C15 121.79(17) .
C19 C20 H20A 119.1 .
C15 C20 H20A 119.1 .
C18 C19 C20 119.86(19) .
C18 C19 H19A 120.1 .
C20 C19 H19A 120.1 .
C17 C18 C19 120.01(18) .
C17 C18 H18A 120.0 .
C19 C18 H18A 120.0 .
C18 C17 C16 120.10(18) .
C18 C17 H17A 120.0 .
C16 C17 H17A 120.0 .
C17 C16 C15 121.42(18) .
C17 C16 H16A 119.3 .
C15 C16 H16A 119.3 .
C4 C3 B3 128.31(15) .
C4 C3 H3A 115.8 .
B3 C3 H3A 115.8 .
C3 C4 C21 124.22(15) .
C3 C4 Te1 122.36(12) .
C21 C4 Te1 113.40(11) .
C22 C21 C26 117.73(14) .
C22 C21 C4 120.28(15) .
C26 C21 C4 121.99(14) .
C25 C26 C21 121.21(15) .
C25 C26 H26A 119.4 .
C21 C26 H26A 119.4 .
C26 C25 C24 121.28(16) .
C26 C25 H25A 119.4 .
C24 C25 H25A 119.4 .
C23 C24 C25 117.27(14) .
C23 C24 C27 122.92(14) .
C25 C24 C27 119.81(15) .
C24 C27 C40 111.73(14) .
C24 C27 C38 109.11(14) .
C40 C27 C38 109.48(16) .
C24 C27 C39 109.40(14) .
C40 C27 C39 106.95(15) .
C38 C27 C39 110.15(18) .
C27 C40 H40A 109.5 .
C27 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C27 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C27 C38 H38A 109.5 .
C27 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C27 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C27 C39 H39A 109.5 .
C27 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C27 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C22 C23 C24 121.71(15) .
C22 C23 H23A 119.1 .
C24 C23 H23A 119.1 .
C23 C22 C21 120.75(15) .
C23 C22 H22A 119.6 .
C21 C22 H22A 119.6 .
C6 C8 C7 121.79(16) .
C6 C8 H8A 119.1 .
C7 C8 H8A 119.1 .
C8 C7 C9 116.91(15) .
C8 C7 C11 121.41(15) .
C9 C7 C11 121.65(15) .
C8 C6 C5 120.99(15) .
C8 C6 H6A 119.5 .
C5 C6 H6A 119.5 .
C10 C9 C7 121.68(16) .
C10 C9 H9A 119.2 .
C7 C9 H9A 119.2 .
C14 C11 C13 108.94(18) .
C14 C11 C7 111.59(15) .
C13 C11 C7 110.98(14) .
C14 C11 C12 108.19(19) .
C13 C11 C12 108.91(18) .
C7 C11 C12 108.16(14) .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C14 H14A 109.5 .
C11 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C11 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C3 B3 C2 121.78(15) .
C3 B3 C15 119.28(15) .
C2 B3 C15 118.94(15) .
C44 C45 C46 119.81(19) .
C44 C45 H45A 120.1 .
C46 C45 H45A 120.1 .
C45 C44 C43 120.3(2) .
C45 C44 H44A 119.9 .
C43 C44 H44A 119.9 .
C44 C43 C42 120.34(18) .
C44 C43 H43A 119.8 .
C42 C43 H43A 119.8 .
C47 C42 C43 118.88(18) .
C47 C42 C41 120.01(17) .
C43 C42 C41 121.10(17) .
C41 C41 C42 178.9(3) 2_546
C46 C47 C42 120.24(18) .
C46 C47 H47A 119.9 .
C42 C47 H47A 119.9 .
C47 C46 C45 120.41(19) .
C47 C46 H46A 119.8 .
C45 C46 H46A 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 C1 2.0912(16) .
Te1 C4 2.0921(16) .
C1 C2 1.356(2) .
C1 C5 1.487(2) .
C5 C6 1.396(2) .
C5 C10 1.399(2) .
C10 C9 1.392(2) .
C10 H10A 0.9300 .
C2 B3 1.536(3) .
C2 H2A 0.9300 .
C15 C20 1.405(2) .
C15 C16 1.407(2) .
C15 B3 1.579(2) .
C20 C19 1.393(3) .
C20 H20A 0.9300 .
C19 C18 1.383(3) .
C19 H19A 0.9300 .
C18 C17 1.382(3) .
C18 H18A 0.9300 .
C17 C16 1.395(3) .
C17 H17A 0.9300 .
C16 H16A 0.9300 .
C3 C4 1.357(2) .
C3 B3 1.532(2) .
C3 H3A 0.9300 .
C4 C21 1.481(2) .
C21 C22 1.397(2) .
C21 C26 1.402(2) .
C26 C25 1.386(2) .
C26 H26A 0.9300 .
C25 C24 1.400(2) .
C25 H25A 0.9300 .
C24 C23 1.398(2) .
C24 C27 1.532(2) .
C27 C40 1.534(2) .
C27 C38 1.539(3) .
C27 C39 1.545(3) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C23 C22 1.391(2) .
C23 H23A 0.9300 .
C22 H22A 0.9300 .
C8 C6 1.388(2) .
C8 C7 1.398(2) .
C8 H8A 0.9300 .
C7 C9 1.401(2) .
C7 C11 1.537(2) .
C6 H6A 0.9300 .
C9 H9A 0.9300 .
C11 C14 1.526(3) .
C11 C13 1.527(3) .
C11 C12 1.539(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C45 C44 1.381(3) .
C45 C46 1.391(3) .
C45 H45A 0.9300 .
C44 C43 1.391(3) .
C44 H44A 0.9300 .
C43 C42 1.401(3) .
C43 H43A 0.9300 .
C42 C47 1.399(2) .
C42 C41 1.448(3) .
C41 C41 1.202(4) 2_546
C47 C46 1.386(3) .
C47 H47A 0.9300 .
C46 H46A 0.9300 .
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_4
C4 Te1 C1 C2 -0.85(15) .
C4 Te1 C1 C5 -179.43(12) .
C2 C1 C5 C6 135.59(18) .
Te1 C1 C5 C6 -45.86(19) .
C2 C1 C5 C10 -43.0(2) .
Te1 C1 C5 C10 135.56(15) .
C6 C5 C10 C9 -1.0(3) .
C1 C5 C10 C9 177.64(17) .
C5 C1 C2 B3 177.74(16) .
Te1 C1 C2 B3 -0.7(3) .
C16 C15 C20 C19 2.2(2) .
B3 C15 C20 C19 -177.31(16) .
C15 C20 C19 C18 -2.1(3) .
C20 C19 C18 C17 0.4(3) .
C19 C18 C17 C16 1.2(3) .
C18 C17 C16 C15 -1.1(3) .
C20 C15 C16 C17 -0.6(3) .
B3 C15 C16 C17 178.88(17) .
B3 C3 C4 C21 177.01(16) .
B3 C3 C4 Te1 -4.5(2) .
C1 Te1 C4 C3 3.26(14) .
C1 Te1 C4 C21 -178.10(11) .
C3 C4 C21 C22 39.5(2) .
Te1 C4 C21 C22 -139.08(13) .
C3 C4 C21 C26 -140.42(17) .
Te1 C4 C21 C26 40.97(19) .
C22 C21 C26 C25 1.6(2) .
C4 C21 C26 C25 -178.50(16) .
C21 C26 C25 C24 0.2(3) .
C26 C25 C24 C23 -2.0(3) .
C26 C25 C24 C27 177.54(16) .
C23 C24 C27 C40 7.9(2) .
C25 C24 C27 C40 -171.60(16) .
C23 C24 C27 C38 -113.3(2) .
C25 C24 C27 C38 67.2(2) .
C23 C24 C27 C39 126.18(18) .
C25 C24 C27 C39 -53.4(2) .
C25 C24 C23 C22 2.2(2) .
C27 C24 C23 C22 -177.33(15) .
C24 C23 C22 C21 -0.5(2) .
C26 C21 C22 C23 -1.4(2) .
C4 C21 C22 C23 178.69(15) .
C6 C8 C7 C9 -1.0(2) .
C6 C8 C7 C11 -179.14(15) .
C7 C8 C6 C5 0.3(2) .
C10 C5 C6 C8 0.7(2) .
C1 C5 C6 C8 -177.90(15) .
C5 C10 C9 C7 0.3(3) .
C8 C7 C9 C10 0.7(3) .
C11 C7 C9 C10 178.84(17) .
C8 C7 C11 C14 -159.78(19) .
C9 C7 C11 C14 22.1(2) .
C8 C7 C11 C13 -38.1(2) .
C9 C7 C11 C13 143.84(19) .
C8 C7 C11 C12 81.3(2) .
C9 C7 C11 C12 -96.7(2) .
C4 C3 B3 C2 2.6(3) .
C4 C3 B3 C15 -177.04(16) .
C1 C2 B3 C3 0.5(3) .
C1 C2 B3 C15 -179.93(17) .
C20 C15 B3 C3 -39.1(2) .
C16 C15 B3 C3 141.48(17) .
C20 C15 B3 C2 141.33(17) .
C16 C15 B3 C2 -38.1(2) .
C46 C45 C44 C43 0.0(3) .
C45 C44 C43 C42 -0.8(3) .
C44 C43 C42 C47 0.0(3) .
C44 C43 C42 C41 -179.16(18) .
C47 C42 C41 C41 44(13) 2_546
C43 C42 C41 C41 -136(13) 2_546
C43 C42 C47 C46 1.5(3) .
C41 C42 C47 C46 -179.37(17) .
C42 C47 C46 C45 -2.2(3) .
C44 C45 C46 C47 1.4(3) .
