#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:52:44 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240350.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_7240350
loop_
_publ_author_name
'Fritzsche, Ana-Maria'
'Scholz, Sebastian'
'Krasowska, Małgorzata'
'Bhattacharyya, Kalishankar'
'Toma, Ana Maria'
'Silvestru, Cristian'
'Korb, Marcus'
'Rüffer, Tobias'
'Lang, Heinrich'
'Auer, Alexander A.'
'Mehring, Michael'
_publ_section_title
;
 Evaluation of bismuth-based dispersion energy donors - synthesis,
 structure and theoretical study of 2-biphenylbismuth(iii) derivatives.
;
_journal_issue                   18
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10189
_journal_page_last               10211
_journal_paper_doi               10.1039/c9cp06924k
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C36 H27 Bi'
_chemical_formula_sum            'C36 H27 Bi'
_chemical_formula_weight         668.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-04-03 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.817(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0767(1)
_cell_length_b                   20.4313(1)
_cell_length_c                   13.8429(1)
_cell_measurement_reflns_used    13843
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.5840
_cell_measurement_theta_min      4.0090
_cell_volume                     2681.20(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23124
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.744
_diffrn_reflns_theta_min         4.025
_exptl_absorpt_coefficient_mu    13.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+1.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4394
_reflns_number_total             4819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cp06924k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7240350--7240358.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240350
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.756
_oxdiff_exptl_absorpt_empirical_full_max 1.442
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.0040(3) 0.01065(17) 0.7163(3) 0.0133(7) Uani 1 1 d . . . . .
C2 C -0.1209(4) 0.01898(18) 0.7383(3) 0.0177(7) Uani 1 1 d . . . . .
H2 H -0.1360 0.0576 0.7685 0.021 Uiso 1 1 calc R U . . .
C3 C -0.2230(4) -0.0306(2) 0.7151(3) 0.0207(8) Uani 1 1 d . . . . .
H3 H -0.3065 -0.0246 0.7286 0.025 Uiso 1 1 calc R U . . .
C4 C -0.1989(4) -0.08856(19) 0.6721(3) 0.0221(8) Uani 1 1 d . . . . .
H4 H -0.2663 -0.1216 0.6572 0.027 Uiso 1 1 calc R U . . .
C5 C -0.0752(4) -0.09789(18) 0.6511(3) 0.0208(8) Uani 1 1 d . . . . .
H5 H -0.0599 -0.1371 0.6222 0.025 Uiso 1 1 calc R U . . .
C6 C 0.0275(4) -0.04805(18) 0.6733(3) 0.0156(7) Uani 1 1 d . . . . .
C7 C 0.1600(4) -0.06057(17) 0.6504(3) 0.0162(7) Uani 1 1 d . . . . .
C8 C 0.2489(4) -0.11169(19) 0.6989(3) 0.0230(8) Uani 1 1 d . . . . .
H8 H 0.2276 -0.1370 0.7476 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3699(4) -0.1251(2) 0.6748(3) 0.0312(10) Uani 1 1 d . . . . .
H9 H 0.4289 -0.1593 0.7072 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4020(4) -0.0873(2) 0.6025(4) 0.0320(10) Uani 1 1 d . . . . .
H10 H 0.4821 -0.0966 0.5860 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3164(4) -0.0365(2) 0.5555(3) 0.0272(9) Uani 1 1 d . . . . .
H11 H 0.3389 -0.0111 0.5075 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1949(4) -0.02241(19) 0.5790(3) 0.0201(8) Uani 1 1 d . . . . .
H12 H 0.1375 0.0124 0.5470 0.024 Uiso 1 1 calc R U . . .
C21 C 0.0970(3) 0.13797(17) 0.8770(3) 0.0140(7) Uani 1 1 d . . . . .
C22 C 0.0173(4) 0.19524(18) 0.8493(3) 0.0173(7) Uani 1 1 d . . . . .
H22 H -0.0084 0.2105 0.7822 0.021 Uiso 1 1 calc R U . . .
C23 C -0.0242(4) 0.22962(18) 0.9210(3) 0.0204(8) Uani 1 1 d . . . . .
H23 H -0.0789 0.2672 0.9014 0.025 Uiso 1 1 calc R U . . .
C24 C 0.0157(4) 0.2081(2) 1.0213(3) 0.0237(8) Uani 1 1 d . . . . .
H24 H -0.0120 0.2311 1.0693 0.028 Uiso 1 1 calc R U . . .
C25 C 0.0967(4) 0.1524(2) 1.0503(3) 0.0237(8) Uani 1 1 d . . . . .
H25 H 0.1242 0.1383 1.1181 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1382(4) 0.11674(17) 0.9788(3) 0.0161(7) Uani 1 1 d . . . . .
C27 C 0.2284(4) 0.05736(18) 1.0149(3) 0.0168(7) Uani 1 1 d . . . . .
C28 C 0.3669(4) 0.06393(19) 1.0807(3) 0.0220(8) Uani 1 1 d . . . . .
H28 H 0.4036 0.1054 1.1016 0.026 Uiso 1 1 calc R U . . .
C29 C 0.4504(4) 0.0093(2) 1.1154(3) 0.0254(9) Uani 1 1 d . . . . .
H29 H 0.5430 0.0143 1.1591 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3976(4) -0.0525(2) 1.0857(3) 0.0270(9) Uani 1 1 d . . . . .
H30 H 0.4542 -0.0892 1.1090 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2592(5) -0.0595(2) 1.0209(3) 0.0287(9) Uani 1 1 d . . . . .
H31 H 0.2226 -0.1012 1.0014 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1755(4) -0.00541(19) 0.9850(3) 0.0230(8) Uani 1 1 d . . . . .
H32 H 0.0833 -0.0107 0.9406 0.028 Uiso 1 1 calc R U . . .
C41 C 0.0870(4) 0.15639(17) 0.6405(3) 0.0154(7) Uani 1 1 d . . . . .
C42 C -0.0582(4) 0.16559(19) 0.5943(3) 0.0194(8) Uani 1 1 d . . . . .
H42 H -0.1199 0.1354 0.6064 0.023 Uiso 1 1 calc R U . . .
C43 C -0.1124(4) 0.2187(2) 0.5308(3) 0.0219(8) Uani 1 1 d . . . . .
H43 H -0.2094 0.2237 0.5003 0.026 Uiso 1 1 calc R U . . .
C44 C -0.0207(4) 0.26447(19) 0.5126(3) 0.0247(8) Uani 1 1 d . . . . .
H44 H -0.0562 0.3011 0.4722 0.030 Uiso 1 1 calc R U . . .
C45 C 0.1243(4) 0.2548(2) 0.5554(3) 0.0239(8) Uani 1 1 d . . . . .
H45 H 0.1854 0.2846 0.5416 0.029 Uiso 1 1 calc R U . . .
C46 C 0.1797(4) 0.20093(18) 0.6190(3) 0.0156(7) Uani 1 1 d . . . . .
C47 C 0.3348(4) 0.19018(17) 0.6607(3) 0.0146(7) Uani 1 1 d . . . . .
C48 C 0.3957(4) 0.14203(18) 0.6175(3) 0.0193(8) Uani 1 1 d . . . . .
H48 H 0.3387 0.1164 0.5638 0.023 Uiso 1 1 calc R U . . .
C49 C 0.5417(4) 0.13206(19) 0.6542(3) 0.0235(8) Uani 1 1 d . . . . .
H49 H 0.5811 0.0995 0.6255 0.028 Uiso 1 1 calc R U . . .
C50 C 0.6276(4) 0.1702(2) 0.7330(3) 0.0228(8) Uani 1 1 d . . . . .
H50 H 0.7248 0.1642 0.7565 0.027 Uiso 1 1 calc R U . . .
C51 C 0.5680(4) 0.21738(19) 0.7764(3) 0.0242(8) Uani 1 1 d . . . . .
H51 H 0.6255 0.2426 0.8302 0.029 Uiso 1 1 calc R U . . .
C52 C 0.4230(4) 0.22772(19) 0.7408(3) 0.0215(8) Uani 1 1 d . . . . .
H52 H 0.3846 0.2600 0.7708 0.026 Uiso 1 1 calc R U . . .
Bi1 Bi 0.18247(2) 0.08364(2) 0.76782(2) 0.01182(6) 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 0.0181 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'
Bi Bi -4.0111 8.9310 '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
C6 C1 C2 119.5(3) . . ?
C6 C1 Bi1 118.1(2) . . ?
C2 C1 Bi1 121.9(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 122.1(3) . . ?
C5 C6 C7 118.2(3) . . ?
C8 C7 C12 119.1(3) . . ?
C8 C7 C6 120.1(3) . . ?
C12 C7 C6 120.8(3) . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.0(4) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 Bi1 118.0(3) . . ?
C22 C21 Bi1 122.7(3) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.5(3) . . ?
C21 C26 C27 121.9(3) . . ?
C25 C26 C27 118.6(3) . . ?
C28 C27 C32 118.7(3) . . ?
C28 C27 C26 120.1(3) . . ?
C32 C27 C26 121.2(3) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.3(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C42 C41 C46 119.0(3) . . ?
C42 C41 Bi1 123.3(3) . . ?
C46 C41 Bi1 117.0(2) . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 119.3(3) . . ?
C45 C46 C47 120.1(3) . . ?
C41 C46 C47 120.6(3) . . ?
C52 C47 C48 118.3(3) . . ?
C52 C47 C46 122.0(3) . . ?
C48 C47 C46 119.6(3) . . ?
C47 C48 C49 120.5(4) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 120.9(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 120.6(4) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
C41 Bi1 C1 96.04(12) . . ?
C41 Bi1 C21 92.33(12) . . ?
C1 Bi1 C21 95.28(12) . . ?
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 C6 1.394(5) . ?
C1 C2 1.402(5) . ?
C1 Bi1 2.258(3) . ?
C2 C3 1.401(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.495(5) . ?
C7 C8 1.391(5) . ?
C7 C12 1.394(5) . ?
C8 C9 1.396(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C21 C26 1.396(5) . ?
C21 C22 1.397(5) . ?
C21 Bi1 2.267(3) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.496(5) . ?
C27 C28 1.391(5) . ?
C27 C32 1.397(5) . ?
C28 C29 1.382(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C41 C42 1.397(5) . ?
C41 C46 1.406(5) . ?
C41 Bi1 2.257(4) . ?
C42 C43 1.386(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.397(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.402(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.487(5) . ?
C47 C52 1.393(5) . ?
C47 C48 1.397(5) . ?
C48 C49 1.399(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.391(5) . ?
C51 H51 0.9300 . ?
C52 H52 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.6(5) . . . . ?
Bi1 C1 C2 C3 -173.0(3) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C2 C1 C6 C5 1.1(5) . . . . ?
Bi1 C1 C6 C5 172.8(3) . . . . ?
C2 C1 C6 C7 -178.5(3) . . . . ?
Bi1 C1 C6 C7 -6.8(4) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C1 C6 C7 C8 118.4(4) . . . . ?
C5 C6 C7 C8 -61.1(5) . . . . ?
C1 C6 C7 C12 -63.0(5) . . . . ?
C5 C6 C7 C12 117.5(4) . . . . ?
C12 C7 C8 C9 -1.1(6) . . . . ?
C6 C7 C8 C9 177.5(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C8 C7 C12 C11 1.3(5) . . . . ?
C6 C7 C12 C11 -177.4(3) . . . . ?
C10 C11 C12 C7 -0.4(6) . . . . ?
C26 C21 C22 C23 -1.9(5) . . . . ?
Bi1 C21 C22 C23 -175.2(3) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
Bi1 C21 C26 C25 174.8(3) . . . . ?
C22 C21 C26 C27 -177.5(3) . . . . ?
Bi1 C21 C26 C27 -4.0(4) . . . . ?
C24 C25 C26 C21 0.0(6) . . . . ?
C24 C25 C26 C27 178.9(4) . . . . ?
C21 C26 C27 C28 110.4(4) . . . . ?
C25 C26 C27 C28 -68.4(5) . . . . ?
C21 C26 C27 C32 -70.7(5) . . . . ?
C25 C26 C27 C32 110.5(4) . . . . ?
C32 C27 C28 C29 0.3(5) . . . . ?
C26 C27 C28 C29 179.2(4) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C30 C31 C32 C27 -1.0(6) . . . . ?
C28 C27 C32 C31 0.4(6) . . . . ?
C26 C27 C32 C31 -178.5(4) . . . . ?
C46 C41 C42 C43 -2.1(5) . . . . ?
Bi1 C41 C42 C43 167.5(3) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C43 C44 C45 2.5(6) . . . . ?
C43 C44 C45 C46 -2.0(6) . . . . ?
C44 C45 C46 C41 -0.6(6) . . . . ?
C44 C45 C46 C47 177.6(4) . . . . ?
C42 C41 C46 C45 2.6(5) . . . . ?
Bi1 C41 C46 C45 -167.7(3) . . . . ?
C42 C41 C46 C47 -175.6(3) . . . . ?
Bi1 C41 C46 C47 14.1(4) . . . . ?
C45 C46 C47 C52 75.2(5) . . . . ?
C41 C46 C47 C52 -106.6(4) . . . . ?
C45 C46 C47 C48 -103.5(4) . . . . ?
C41 C46 C47 C48 74.7(5) . . . . ?
C52 C47 C48 C49 0.1(5) . . . . ?
C46 C47 C48 C49 178.7(3) . . . . ?
C47 C48 C49 C50 -0.8(6) . . . . ?
C48 C49 C50 C51 1.3(6) . . . . ?
C49 C50 C51 C52 -1.1(6) . . . . ?
C50 C51 C52 C47 0.4(6) . . . . ?
C48 C47 C52 C51 0.1(6) . . . . ?
C46 C47 C52 C51 -178.5(3) . . . . ?
