#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:59:03 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570701.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_1570701
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      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_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                 109.110(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6520(17)
_cell_length_b                   4.9020(14)
_cell_length_c                   21.6450(14)
_cell_measurement_reflns_used    19177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.930
_cell_measurement_theta_min      0.910
_cell_volume                     2070.5(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 0.967
_diffrn_measured_fraction_theta_max 0.727
_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     0.61992
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.727
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5460
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.727
_diffrn_reflns_theta_full        21.836
_diffrn_reflns_theta_max         27.930
_diffrn_reflns_theta_min         0.910
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1467P)²+2.1943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.2818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4883
_reflns_number_total             5460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05171d2.cif
_cod_data_source_block           mas195_a_tw
_cod_depositor_comments
'Adding full bibliography for 1570701--1570703.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1570701
_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   0.997
_shelx_estimated_absorpt_t_max   0.999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_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 0.14544(13) 0.4903(5) 0.55285(12) 0.0199(5) Uani 1 1 d . . . . .
H1 H 0.162611 0.408228 0.521596 0.024 Uiso 1 1 calc R U . . .
C2 C 0.08377(13) 0.4053(6) 0.55715(13) 0.0225(5) Uani 1 1 d . . . . .
H2 H 0.059057 0.264674 0.529027 0.027 Uiso 1 1 calc R U . . .
C3 C 0.05638(13) 0.5242(6) 0.60296(14) 0.0251(6) Uani 1 1 d . . . . .
H3 H 0.013703 0.463108 0.605576 0.030 Uiso 1 1 calc R U . . .
C4 C 0.09167(14) 0.7273(6) 0.64336(14) 0.0253(6) Uani 1 1 d . . . . .
H4 H 0.073096 0.807410 0.673848 0.030 Uiso 1 1 calc R U . . .
C5 C 0.15607(13) 0.8205(6) 0.64033(13) 0.0211(5) Uani 1 1 d . . . . .
C6 C 0.19186(14) 1.0315(6) 0.68059(13) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.171066 1.125366 0.707608 0.028 Uiso 1 1 calc R U . . .
C7 C 0.25723(14) 1.1072(6) 0.68198(12) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.28907(13) 0.9643(5) 0.64138(12) 0.0195(5) Uani 1 1 d . . . . .
C9 C 0.29316(16) 1.3238(6) 0.72358(13) 0.0254(6) Uani 1 1 d . . . . .
H9 H 0.270988 1.426962 0.747973 0.030 Uiso 1 1 calc R U . . .
C10 C 0.35897(16) 1.3820(6) 0.72820(13) 0.0273(6) Uani 1 1 d . . . . .
H10 H 0.381909 1.531467 0.754159 0.033 Uiso 1 1 calc R U . . .
C11 C 0.39334(15) 1.2210(6) 0.69453(13) 0.0255(6) Uani 1 1 d . . . . .
H11 H 0.440273 1.256976 0.700836 0.031 Uiso 1 1 calc R U . . .
C12 C 0.36103(13) 1.0133(6) 0.65282(12) 0.0210(5) Uani 1 1 d . . . . .
C13 C 0.39952(13) 0.8322(6) 0.62310(12) 0.0210(5) Uani 1 1 d . . . . .
C14 C 0.36311(12) 0.6659(5) 0.56982(12) 0.0186(5) Uani 1 1 d . . . . .
C15 C 0.47117(14) 0.8160(6) 0.64704(14) 0.0250(6) Uani 1 1 d . . . . .
H15 H 0.496377 0.929315 0.682317 0.030 Uiso 1 1 calc R U . . .
C16 C 0.50529(13) 0.6355(7) 0.61946(13) 0.0261(6) Uani 1 1 d . . . . .
H16 H 0.553866 0.625165 0.636478 0.031 Uiso 1 1 calc R U . . .
C17 C 0.47005(13) 0.4689(6) 0.56740(14) 0.0242(5) Uani 1 1 d . . . . .
H17 H 0.494393 0.344610 0.549449 0.029 Uiso 1 1 calc R U . . .
C18 C 0.39837(13) 0.4848(6) 0.54143(12) 0.0198(5) Uani 1 1 d . . . . .
C19 C 0.35964(13) 0.3250(5) 0.48326(12) 0.0193(5) Uani 1 1 d . . . . .
C20 C 0.29065(12) 0.4077(5) 0.44566(12) 0.0179(5) Uani 1 1 d . . . . .
C21 C 0.38966(13) 0.1131(6) 0.46102(14) 0.0230(5) Uani 1 1 d . . . . .
H21 H 0.433624 0.051456 0.487438 0.028 Uiso 1 1 calc R U . . .
C22 C 0.35758(14) -0.0165(6) 0.40035(14) 0.0246(5) Uani 1 1 d . . . . .
H22 H 0.378943 -0.167713 0.387436 0.030 Uiso 1 1 calc R U . . .
C23 C 0.29613(14) 0.0760(6) 0.36064(13) 0.0226(5) Uani 1 1 d . . . . .
H23 H 0.276083 -0.002351 0.318530 0.027 Uiso 1 1 calc R U . . .
C24 C 0.26145(13) 0.2897(5) 0.38159(12) 0.0191(5) Uani 1 1 d . . . . .
C25 C 0.19876(13) 0.3866(6) 0.34018(12) 0.0199(5) Uani 1 1 d . . . . .
H25 H 0.179870 0.310081 0.297732 0.024 Uiso 1 1 calc R U . . .
C26 C 0.16319(12) 0.5927(5) 0.35952(12) 0.0185(5) Uani 1 1 d . . . . .
C27 C 0.10046(13) 0.6983(6) 0.31586(13) 0.0226(5) Uani 1 1 d . . . . .
H27 H 0.082735 0.628290 0.272647 0.027 Uiso 1 1 calc R U . . .
C28 C 0.06562(13) 0.8989(6) 0.33557(13) 0.0239(5) Uani 1 1 d . . . . .
H28 H 0.023753 0.967011 0.306237 0.029 Uiso 1 1 calc R U . . .
C29 C 0.09204(13) 1.0051(6) 0.39977(13) 0.0226(5) Uani 1 1 d . . . . .
H29 H 0.068057 1.146829 0.412966 0.027 Uiso 1 1 calc R U . . .
C30 C 0.15135(13) 0.9069(5) 0.44290(12) 0.0195(5) Uani 1 1 d . . . . .
H30 H 0.167688 0.980821 0.485810 0.023 Uiso 1 1 calc R U . . .
C31 C 0.18957(12) 0.6959(5) 0.42530(12) 0.0173(5) Uani 1 1 d . . . . .
C32 C 0.25254(12) 0.5956(5) 0.46949(12) 0.0170(5) Uani 1 1 d . . . . .
C33 C 0.25001(12) 0.7802(5) 0.59293(12) 0.0182(5) Uani 1 1 d . . . . .
C34 C 0.18427(12) 0.6999(5) 0.59451(12) 0.0182(5) Uani 1 1 d . . . . .
B1 B 0.28443(14) 0.6804(6) 0.54261(14) 0.0177(5) 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 121.2(2) . . ?
C2 C1 H1 119.4 . . ?
C34 C1 H1 119.4 . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 C34 119.0(2) . . ?
C4 C5 C34 119.7(3) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C9 120.7(3) . . ?
C6 C7 C8 119.4(2) . . ?
C9 C7 C8 119.9(3) . . ?
C33 C8 C7 119.9(2) . . ?
C33 C8 C12 122.5(2) . . ?
C7 C8 C12 117.7(2) . . ?
C10 C9 C7 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C7 C9 H9 120.0 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 122.2(3) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C8 119.0(3) . . ?
C11 C12 C13 121.1(2) . . ?
C8 C12 C13 119.8(2) . . ?
C15 C13 C14 119.0(3) . . ?
C15 C13 C12 121.9(2) . . ?
C14 C13 C12 119.1(2) . . ?
C18 C14 C13 120.4(2) . . ?
C18 C14 B1 119.6(2) . . ?
C13 C14 B1 120.0(2) . . ?
C16 C15 C13 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C13 C15 H15 119.9 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C14 119.2(2) . . ?
C17 C18 C19 121.2(2) . . ?
C14 C18 C19 119.5(2) . . ?
C21 C19 C20 119.2(2) . . ?
C21 C19 C18 121.3(2) . . ?
C20 C19 C18 119.3(2) . . ?
C32 C20 C24 120.3(2) . . ?
C32 C20 C19 122.7(2) . . ?
C24 C20 C19 117.0(2) . . ?
C19 C21 C22 122.5(2) . . ?
C19 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 C20 119.3(2) . . ?
C23 C24 C20 120.4(2) . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 121.2(2) . . ?
C25 C26 C31 119.1(2) . . ?
C27 C26 C31 119.7(2) . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 121.7(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 122.3(2) . . ?
C32 C31 C26 120.6(2) . . ?
C30 C31 C26 117.1(2) . . ?
C20 C32 C31 118.3(2) . . ?
C20 C32 B1 116.3(2) . . ?
C31 C32 B1 125.3(2) . . ?
C8 C33 C34 118.3(2) . . ?
C8 C33 B1 115.9(2) . . ?
C34 C33 B1 125.8(2) . . ?
C33 C34 C1 121.8(2) . . ?
C33 C34 C5 120.6(2) . . ?
C1 C34 C5 117.6(2) . . ?
C14 B1 C32 114.8(2) . . ?
C14 B1 C33 114.4(2) . . ?
C32 B1 C33 130.9(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 1.372(4) . ?
C1 C34 1.428(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.418(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(4) . ?
C5 C34 1.432(4) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C9 1.432(4) . ?
C7 C8 1.440(4) . ?
C8 C33 1.418(3) . ?
C8 C12 1.444(4) . ?
C9 C10 1.360(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.473(4) . ?
C13 C15 1.401(4) . ?
C13 C14 1.411(4) . ?
C14 C18 1.410(4) . ?
C14 B1 1.538(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.476(4) . ?
C19 C21 1.375(4) . ?
C19 C20 1.448(3) . ?
C20 C32 1.414(3) . ?
C20 C24 1.440(3) . ?
C21 C22 1.413(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.357(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.424(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(3) . ?
C25 C26 1.392(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.427(3) . ?
C26 C31 1.439(3) . ?
C27 C28 1.367(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.426(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.426(3) . ?
C32 B1 1.559(4) . ?
C33 C34 1.425(3) . ?
C33 B1 1.561(4) . ?
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 0.4(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C3 C4 C5 C34 -0.1(4) . . . . ?
C4 C5 C6 C7 174.3(2) . . . . ?
C34 C5 C6 C7 -6.8(4) . . . . ?
C5 C6 C7 C9 -180.0(2) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C33 10.3(4) . . . . ?
C9 C7 C8 C33 -170.1(2) . . . . ?
C6 C7 C8 C12 -168.8(2) . . . . ?
C9 C7 C8 C12 10.8(4) . . . . ?
C6 C7 C9 C10 175.0(3) . . . . ?
C8 C7 C9 C10 -4.6(4) . . . . ?
C7 C9 C10 C11 -3.1(4) . . . . ?
C9 C10 C11 C12 4.4(4) . . . . ?
C10 C11 C12 C8 2.1(4) . . . . ?
C10 C11 C12 C13 -174.3(3) . . . . ?
C33 C8 C12 C11 171.4(2) . . . . ?
C7 C8 C12 C11 -9.5(4) . . . . ?
C33 C8 C12 C13 -12.1(4) . . . . ?
C7 C8 C12 C13 166.9(2) . . . . ?
C11 C12 C13 C15 15.9(4) . . . . ?
C8 C12 C13 C15 -160.4(3) . . . . ?
C11 C12 C13 C14 -165.4(3) . . . . ?
C8 C12 C13 C14 18.2(4) . . . . ?
C15 C13 C14 C18 0.4(4) . . . . ?
C12 C13 C14 C18 -178.3(2) . . . . ?
C15 C13 C14 B1 -179.9(2) . . . . ?
C12 C13 C14 B1 1.4(4) . . . . ?
C14 C13 C15 C16 -1.2(4) . . . . ?
C12 C13 C15 C16 177.4(3) . . . . ?
C13 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C14 -1.5(4) . . . . ?
C16 C17 C18 C19 175.7(3) . . . . ?
C13 C14 C18 C17 0.9(4) . . . . ?
B1 C14 C18 C17 -178.7(2) . . . . ?
C13 C14 C18 C19 -176.3(2) . . . . ?
B1 C14 C18 C19 4.0(4) . . . . ?
C17 C18 C19 C21 14.4(4) . . . . ?
C14 C18 C19 C21 -168.4(2) . . . . ?
C17 C18 C19 C20 -160.2(3) . . . . ?
C14 C18 C19 C20 17.0(4) . . . . ?
C21 C19 C20 C32 170.6(2) . . . . ?
C18 C19 C20 C32 -14.6(4) . . . . ?
C21 C19 C20 C24 -9.5(4) . . . . ?
C18 C19 C20 C24 165.3(2) . . . . ?
C20 C19 C21 C22 4.4(4) . . . . ?
C18 C19 C21 C22 -170.2(3) . . . . ?
C19 C21 C22 C23 2.8(4) . . . . ?
C21 C22 C23 C24 -4.5(4) . . . . ?
C22 C23 C24 C25 179.1(3) . . . . ?
C22 C23 C24 C20 -1.0(4) . . . . ?
C32 C20 C24 C25 7.7(4) . . . . ?
C19 C20 C24 C25 -172.2(2) . . . . ?
C32 C20 C24 C23 -172.2(2) . . . . ?
C19 C20 C24 C23 7.9(4) . . . . ?
C23 C24 C25 C26 179.2(2) . . . . ?
C20 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 177.4(3) . . . . ?
C24 C25 C26 C31 -4.1(4) . . . . ?
C25 C26 C27 C28 179.4(3) . . . . ?
C31 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 178.5(3) . . . . ?
C29 C30 C31 C26 0.7(4) . . . . ?
C25 C26 C31 C32 2.2(4) . . . . ?
C27 C26 C31 C32 -179.3(2) . . . . ?
C25 C26 C31 C30 -179.9(2) . . . . ?
C27 C26 C31 C30 -1.4(4) . . . . ?
C24 C20 C32 C31 -9.4(4) . . . . ?
C19 C20 C32 C31 170.4(2) . . . . ?
C24 C20 C32 B1 171.8(2) . . . . ?
C19 C20 C32 B1 -8.3(4) . . . . ?
C30 C31 C32 C20 -173.2(2) . . . . ?
C26 C31 C32 C20 4.5(4) . . . . ?
C30 C31 C32 B1 5.4(4) . . . . ?
C26 C31 C32 B1 -176.8(2) . . . . ?
C7 C8 C33 C34 -12.6(4) . . . . ?
C12 C8 C33 C34 166.5(2) . . . . ?
C7 C8 C33 B1 168.2(2) . . . . ?
C12 C8 C33 B1 -12.7(4) . . . . ?
C8 C33 C34 C1 -172.0(2) . . . . ?
B1 C33 C34 C1 7.1(4) . . . . ?
C8 C33 C34 C5 5.4(4) . . . . ?
B1 C33 C34 C5 -175.5(2) . . . . ?
C2 C1 C34 C33 176.7(2) . . . . ?
C2 C1 C34 C5 -0.8(4) . . . . ?
C6 C5 C34 C33 4.3(4) . . . . ?
C4 C5 C34 C33 -176.8(2) . . . . ?
C6 C5 C34 C1 -178.2(2) . . . . ?
C4 C5 C34 C1 0.7(4) . . . . ?
C18 C14 B1 C32 -25.9(3) . . . . ?
C13 C14 B1 C32 154.4(2) . . . . ?
C18 C14 B1 C33 154.6(2) . . . . ?
C13 C14 B1 C33 -25.1(3) . . . . ?
C20 C32 B1 C14 27.7(3) . . . . ?
C31 C32 B1 C14 -151.0(2) . . . . ?
C20 C32 B1 C33 -152.9(3) . . . . ?
C31 C32 B1 C33 28.5(4) . . . . ?
C8 C33 B1 C14 30.3(3) . . . . ?
C34 C33 B1 C14 -148.8(2) . . . . ?
C8 C33 B1 C32 -149.2(3) . . . . ?
C34 C33 B1 C32 31.7(4) . . . . ?
