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#$Date: 2024-03-04 21:59:03 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570702.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_1570702
loop_
_publ_author_name
'Schnitzlein, Matthias'
'Shoyama, Kazutaka'
'Würthner, Frank'
_publ_section_title
;
 A highly fluorescent bora[6]helicene exhibiting circularly polarized
 light emission.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2984
_journal_page_last               2989
_journal_paper_doi               10.1039/d3sc05171d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C34 H19 B'
_chemical_formula_sum            'C34 H19 B'
_chemical_formula_weight         438.30
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-05 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   34.6300(19)
_cell_length_b                   34.6300(19)
_cell_length_c                   4.8030(4)
_cell_measurement_reflns_used    20110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.811
_cell_measurement_theta_min      1.026
_cell_volume                     4988.2(6)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'costum designed PXII GUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            30905
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         27.811
_diffrn_reflns_theta_min         1.026
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       needle
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 2567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6301
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0838P)²+1.0667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.775
_reflns_number_gt                5735
_reflns_number_total             6301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05171d2.cif
_cod_data_source_block           mas195m-phcl-mecn_a_sq
_cod_depositor_comments
'Adding full bibliography for 1570701--1570703.cif.'
_cod_original_cell_volume        4988.2(7)
_cod_database_code               1570702
_shelx_shelxl_version_number     2018/3
_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   0.994
_shelx_estimated_absorpt_t_max   0.999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.78455(7) 0.50742(8) 0.6865(5) 0.0367(4) Uani 1 1 d . . . . .
H1 H 0.767985 0.519444 0.770186 0.044 Uiso 1 1 calc R U . . .
C2 C 0.77653(8) 0.46616(8) 0.7671(5) 0.0417(5) Uani 1 1 d . . . . .
H2 H 0.754932 0.450351 0.907204 0.050 Uiso 1 1 calc R U . . .
C3 C 0.79987(9) 0.44671(8) 0.6453(6) 0.0442(5) Uani 1 1 d . . . . .
H3 H 0.793699 0.417845 0.700772 0.053 Uiso 1 1 calc R U . . .
C4 C 0.83147(8) 0.46984(8) 0.4465(5) 0.0406(5) Uani 1 1 d . . . . .
H4 H 0.847313 0.456873 0.364888 0.049 Uiso 1 1 calc R U . . .
C5 C 0.84092(7) 0.51303(7) 0.3605(5) 0.0347(4) Uani 1 1 d . . . . .
C6 C 0.87244(7) 0.53624(8) 0.1542(5) 0.0366(4) Uani 1 1 d . . . . .
H6 H 0.886089 0.521978 0.060684 0.044 Uiso 1 1 calc R U . . .
C7 C 0.88446(7) 0.57966(8) 0.0813(5) 0.0351(4) Uani 1 1 d . . . . .
C8 C 0.86375(7) 0.60132(7) 0.2217(4) 0.0334(4) Uani 1 1 d . . . . .
C9 C 0.91714(7) 0.60261(8) -0.1282(5) 0.0396(5) Uani 1 1 d . . . . .
H9 H 0.929019 0.587382 -0.229862 0.048 Uiso 1 1 calc R U . . .
C10 C 0.93141(8) 0.64613(8) -0.1836(5) 0.0409(5) Uani 1 1 d . . . . .
H10 H 0.952549 0.661107 -0.327466 0.049 Uiso 1 1 calc R U . . .
C11 C 0.91469(7) 0.66909(8) -0.0265(5) 0.0393(5) Uani 1 1 d . . . . .
H11 H 0.926400 0.700008 -0.060000 0.047 Uiso 1 1 calc R U . . .
C12 C 0.88209(7) 0.64847(7) 0.1734(5) 0.0345(4) Uani 1 1 d . . . . .
C13 C 0.86838(7) 0.67411(8) 0.3513(5) 0.0362(4) Uani 1 1 d . . . . .
C14 C 0.82947(7) 0.65113(7) 0.5158(5) 0.0353(4) Uani 1 1 d . . . . .
C15 C 0.89359(8) 0.72069(8) 0.3658(5) 0.0407(5) Uani 1 1 d . . . . .
H15 H 0.919289 0.736535 0.252122 0.049 Uiso 1 1 calc R U . . .
C16 C 0.88094(9) 0.74364(8) 0.5465(6) 0.0447(5) Uani 1 1 d . . . . .
H16 H 0.898551 0.775194 0.557727 0.054 Uiso 1 1 calc R U . . .
C17 C 0.84328(9) 0.72157(9) 0.7104(5) 0.0437(5) Uani 1 1 d . . . . .
H17 H 0.835469 0.737923 0.834515 0.052 Uiso 1 1 calc R U . . .
C18 C 0.81662(8) 0.67514(8) 0.6940(5) 0.0385(4) Uani 1 1 d . . . . .
C19 C 0.77428(8) 0.65090(8) 0.8489(5) 0.0387(5) Uani 1 1 d . . . . .
C20 C 0.74120(8) 0.60664(8) 0.7648(5) 0.0373(4) Uani 1 1 d . . . . .
C21 C 0.76406(10) 0.67145(10) 1.0597(5) 0.0457(5) Uani 1 1 d . . . . .
H21 H 0.786528 0.699811 1.124457 0.055 Uiso 1 1 calc R U . . .
C22 C 0.72125(10) 0.65165(10) 1.1819(5) 0.0486(6) Uani 1 1 d . . . . .
H22 H 0.715636 0.666272 1.330578 0.058 Uiso 1 1 calc R U . . .
C23 C 0.68838(10) 0.61211(10) 1.0885(5) 0.0471(6) Uani 1 1 d . . . . .
H23 H 0.659260 0.599801 1.164678 0.056 Uiso 1 1 calc R U . . .
C24 C 0.69692(8) 0.58852(9) 0.8756(5) 0.0411(5) Uani 1 1 d . . . . .
C25 C 0.66273(8) 0.54815(9) 0.7757(5) 0.0423(5) Uani 1 1 d . . . . .
H25 H 0.633517 0.536566 0.848911 0.051 Uiso 1 1 calc R U . . .
C26 C 0.67034(8) 0.52426(8) 0.5706(5) 0.0388(5) Uani 1 1 d . . . . .
C27 C 0.63482(8) 0.48345(9) 0.4625(5) 0.0451(5) Uani 1 1 d . . . . .
H27 H 0.605465 0.472268 0.532397 0.054 Uiso 1 1 calc R U . . .
C28 C 0.64231(8) 0.46035(9) 0.2613(6) 0.0449(5) Uani 1 1 d . . . . .
H28 H 0.618387 0.433156 0.192524 0.054 Uiso 1 1 calc R U . . .
C29 C 0.68596(8) 0.47701(9) 0.1548(5) 0.0412(5) Uani 1 1 d . . . . .
H29 H 0.691112 0.461318 0.010834 0.049 Uiso 1 1 calc R U . . .
C30 C 0.72055(7) 0.51540(8) 0.2577(5) 0.0372(4) Uani 1 1 d . . . . .
H30 H 0.749558 0.525831 0.183834 0.045 Uiso 1 1 calc R U . . .
C31 C 0.71478(7) 0.54041(8) 0.4718(4) 0.0354(4) Uani 1 1 d . . . . .
C32 C 0.75097(7) 0.58100(7) 0.5763(4) 0.0342(4) Uani 1 1 d . . . . .
C33 C 0.82705(7) 0.57654(7) 0.4023(5) 0.0329(4) Uani 1 1 d . . . . .
C34 C 0.81709(7) 0.53291(7) 0.4801(4) 0.0333(4) Uani 1 1 d . . . . .
B1 B 0.80109(8) 0.60037(8) 0.4981(5) 0.0338(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 '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 0.0008 0.0005 '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
_geom_angle_publ_flag
C2 C1 C34 121.8(2) . . ?
C2 C1 H1 119.1 . . ?
C34 C1 H1 119.1 . . ?
C1 C2 C3 121.0(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 C34 118.8(2) . . ?
C4 C5 C34 120.2(2) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C9 120.5(2) . . ?
C6 C7 C8 119.2(2) . . ?
C9 C7 C8 120.3(2) . . ?
C33 C8 C7 120.05(19) . . ?
C33 C8 C12 122.42(19) . . ?
C7 C8 C12 117.53(19) . . ?
C10 C9 C7 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C7 C9 H9 119.8 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 122.7(2) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C8 118.7(2) . . ?
C11 C12 C13 121.3(2) . . ?
C8 C12 C13 119.79(19) . . ?
C15 C13 C14 119.4(2) . . ?
C15 C13 C12 121.4(2) . . ?
C14 C13 C12 119.26(19) . . ?
C18 C14 C13 120.0(2) . . ?
C18 C14 B1 120.0(2) . . ?
C13 C14 B1 120.0(2) . . ?
C16 C15 C13 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C13 C15 H15 120.1 . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C14 119.3(2) . . ?
C17 C18 C19 121.5(2) . . ?
C14 C18 C19 119.1(2) . . ?
C21 C19 C20 118.8(2) . . ?
C21 C19 C18 120.9(2) . . ?
C20 C19 C18 120.0(2) . . ?
C32 C20 C24 119.9(2) . . ?
C32 C20 C19 122.2(2) . . ?
C24 C20 C19 118.0(2) . . ?
C19 C21 C22 122.1(3) . . ?
C19 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 C20 119.9(2) . . ?
C23 C24 C20 119.7(2) . . ?
C24 C25 C26 121.5(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 121.3(2) . . ?
C25 C26 C31 119.2(2) . . ?
C27 C26 C31 119.5(2) . . ?
C28 C27 C26 121.1(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 122.3(2) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C32 122.2(2) . . ?
C30 C31 C26 117.0(2) . . ?
C32 C31 C26 120.8(2) . . ?
C20 C32 C31 118.2(2) . . ?
C20 C32 B1 116.4(2) . . ?
C31 C32 B1 125.35(19) . . ?
C8 C33 C34 118.11(19) . . ?
C8 C33 B1 116.01(19) . . ?
C34 C33 B1 125.87(19) . . ?
C33 C34 C1 122.5(2) . . ?
C33 C34 C5 120.89(19) . . ?
C1 C34 C5 116.61(19) . . ?
C14 B1 C32 114.71(19) . . ?
C14 B1 C33 114.52(19) . . ?
C32 B1 C33 130.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.368(3) . ?
C1 C34 1.427(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.412(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 C34 1.433(3) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C9 1.423(3) . ?
C7 C8 1.439(3) . ?
C8 C33 1.419(3) . ?
C8 C12 1.445(3) . ?
C9 C10 1.357(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.471(3) . ?
C13 C15 1.400(3) . ?
C13 C14 1.415(3) . ?
C14 C18 1.411(3) . ?
C14 B1 1.528(3) . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.476(3) . ?
C19 C21 1.382(3) . ?
C19 C20 1.438(3) . ?
C20 C32 1.422(3) . ?
C20 C24 1.437(3) . ?
C21 C22 1.413(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.347(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.429(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.429(4) . ?
C26 C31 1.430(3) . ?
C27 C28 1.359(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.417(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.422(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.427(3) . ?
C32 B1 1.562(3) . ?
C33 C34 1.422(3) . ?
C33 B1 1.563(3) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 C1 C2 C3 -1.0(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -178.7(2) . . . . ?
C3 C4 C5 C34 -0.5(4) . . . . ?
C4 C5 C6 C7 -175.3(2) . . . . ?
C34 C5 C6 C7 6.5(3) . . . . ?
C5 C6 C7 C9 179.3(2) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C33 -9.1(3) . . . . ?
C9 C7 C8 C33 171.4(2) . . . . ?
C6 C7 C8 C12 170.19(19) . . . . ?
C9 C7 C8 C12 -9.3(3) . . . . ?
C6 C7 C9 C10 -174.7(2) . . . . ?
C8 C7 C9 C10 4.8(3) . . . . ?
C7 C9 C10 C11 1.9(3) . . . . ?
C9 C10 C11 C12 -3.9(4) . . . . ?
C10 C11 C12 C8 -0.9(3) . . . . ?
C10 C11 C12 C13 174.2(2) . . . . ?
C33 C8 C12 C11 -173.4(2) . . . . ?
C7 C8 C12 C11 7.4(3) . . . . ?
C33 C8 C12 C13 11.4(3) . . . . ?
C7 C8 C12 C13 -167.89(19) . . . . ?
C11 C12 C13 C15 -13.3(3) . . . . ?
C8 C12 C13 C15 161.9(2) . . . . ?
C11 C12 C13 C14 168.2(2) . . . . ?
C8 C12 C13 C14 -16.7(3) . . . . ?
C15 C13 C14 C18 -0.5(3) . . . . ?
C12 C13 C14 C18 178.06(19) . . . . ?
C15 C13 C14 B1 178.8(2) . . . . ?
C12 C13 C14 B1 -2.6(3) . . . . ?
C14 C13 C15 C16 1.9(3) . . . . ?
C12 C13 C15 C16 -176.7(2) . . . . ?
C13 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C14 2.2(3) . . . . ?
C16 C17 C18 C19 -175.0(2) . . . . ?
C13 C14 C18 C17 -1.5(3) . . . . ?
B1 C14 C18 C17 179.2(2) . . . . ?
C13 C14 C18 C19 175.72(19) . . . . ?
B1 C14 C18 C19 -3.6(3) . . . . ?
C17 C18 C19 C21 -14.0(3) . . . . ?
C14 C18 C19 C21 168.8(2) . . . . ?
C17 C18 C19 C20 160.3(2) . . . . ?
C14 C18 C19 C20 -16.9(3) . . . . ?
C21 C19 C20 C32 -171.6(2) . . . . ?
C18 C19 C20 C32 14.0(3) . . . . ?
C21 C19 C20 C24 9.0(3) . . . . ?
C18 C19 C20 C24 -165.43(19) . . . . ?
C20 C19 C21 C22 -4.4(3) . . . . ?
C18 C19 C21 C22 170.0(2) . . . . ?
C19 C21 C22 C23 -2.0(4) . . . . ?
C21 C22 C23 C24 3.5(4) . . . . ?
C22 C23 C24 C25 -178.7(2) . . . . ?
C22 C23 C24 C20 1.4(3) . . . . ?
C32 C20 C24 C25 -6.9(3) . . . . ?
C19 C20 C24 C25 172.5(2) . . . . ?
C32 C20 C24 C23 172.9(2) . . . . ?
C19 C20 C24 C23 -7.6(3) . . . . ?
C23 C24 C25 C26 -179.2(2) . . . . ?
C20 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C27 -178.1(2) . . . . ?
C24 C25 C26 C31 3.5(3) . . . . ?
C25 C26 C27 C28 179.7(2) . . . . ?
C31 C26 C27 C28 -1.9(4) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C30 1.6(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C32 -179.0(2) . . . . ?
C29 C30 C31 C26 -2.0(3) . . . . ?
C25 C26 C31 C30 -178.5(2) . . . . ?
C27 C26 C31 C30 3.1(3) . . . . ?
C25 C26 C31 C32 -1.4(3) . . . . ?
C27 C26 C31 C32 -179.8(2) . . . . ?
C24 C20 C32 C31 8.8(3) . . . . ?
C19 C20 C32 C31 -170.6(2) . . . . ?
C24 C20 C32 B1 -171.87(19) . . . . ?
C19 C20 C32 B1 8.7(3) . . . . ?
C30 C31 C32 C20 172.2(2) . . . . ?
C26 C31 C32 C20 -4.8(3) . . . . ?
C30 C31 C32 B1 -7.0(3) . . . . ?
C26 C31 C32 B1 176.0(2) . . . . ?
C7 C8 C33 C34 11.7(3) . . . . ?
C12 C8 C33 C34 -167.56(19) . . . . ?
C7 C8 C33 B1 -168.40(19) . . . . ?
C12 C8 C33 B1 12.4(3) . . . . ?
C8 C33 C34 C1 172.1(2) . . . . ?
B1 C33 C34 C1 -7.8(3) . . . . ?
C8 C33 C34 C5 -5.4(3) . . . . ?
B1 C33 C34 C5 174.7(2) . . . . ?
C2 C1 C34 C33 -177.4(2) . . . . ?
C2 C1 C34 C5 0.2(3) . . . . ?
C6 C5 C34 C33 -3.6(3) . . . . ?
C4 C5 C34 C33 178.2(2) . . . . ?
C6 C5 C34 C1 178.8(2) . . . . ?
C4 C5 C34 C1 0.5(3) . . . . ?
C18 C14 B1 C32 25.1(3) . . . . ?
C13 C14 B1 C32 -154.20(19) . . . . ?
C18 C14 B1 C33 -155.4(2) . . . . ?
C13 C14 B1 C33 25.3(3) . . . . ?
C20 C32 B1 C14 -27.3(3) . . . . ?
C31 C32 B1 C14 151.9(2) . . . . ?
C20 C32 B1 C33 153.3(2) . . . . ?
C31 C32 B1 C33 -27.5(4) . . . . ?
C8 C33 B1 C14 -29.8(3) . . . . ?
C34 C33 B1 C14 150.2(2) . . . . ?
C8 C33 B1 C32 149.6(2) . . . . ?
C34 C33 B1 C32 -30.4(4) . . . . ?
