#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:24:38 +0300 (Wed, 05 May 2021) $
#$Revision: 264892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561096.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_1561096
loop_
_publ_author_name
'Ouadoudi, Omar'
'Kaehler, Tanja'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 One tool to bring them all: Au-catalyzed synthesis of B,O- and B,N-doped
 PAHs from boronic and borinic acids
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              5898
_journal_page_last               5909
_journal_paper_doi               10.1039/D1SC00543J
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C27 H29 B O'
_chemical_formula_sum            'C27 H29 B O'
_chemical_formula_weight         380.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7421(8)
_cell_length_b                   21.8444(6)
_cell_length_c                   8.6139(2)
_cell_measurement_reflns_used    39774
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.87
_cell_volume                     4467.4(2)
_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, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            39774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.594
_diffrn_reflns_theta_min         1.865
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0074(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+1.8577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3471
_reflns_number_total             4130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00543j2.cif
_cod_data_source_block           wa3005
_cod_depositor_comments
'Adding full bibliography for 1561085--1561097.cif.'
_cod_database_code               1561096
_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   0.981
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_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
O1 O 0.67572(4) 0.62213(5) 0.19091(12) 0.0383(3) Uani 1 1 d . . . . .
B1 B 0.72229(7) 0.61924(8) 0.0937(2) 0.0355(4) Uani 1 1 d . . . . .
C1 C 0.62493(6) 0.64675(7) 0.14457(19) 0.0367(4) Uani 1 1 d . . . . .
C2 C 0.61842(7) 0.66972(7) 0.00076(19) 0.0388(4) Uani 1 1 d . . . . .
H2 H 0.583210 0.687374 -0.026419 0.047 Uiso 1 1 calc R U . . .
C3 C 0.66261(7) 0.66865(7) -0.11362(19) 0.0368(4) Uani 1 1 d . . . . .
C4 C 0.65423(8) 0.69101(7) -0.2650(2) 0.0443(4) Uani 1 1 d . . . . .
H4 H 0.619062 0.708589 -0.292937 0.053 Uiso 1 1 calc R U . . .
C5 C 0.69692(8) 0.68744(8) -0.3726(2) 0.0466(4) Uani 1 1 d . . . . .
H5 H 0.690953 0.702570 -0.474688 0.056 Uiso 1 1 calc R U . . .
C6 C 0.74884(8) 0.66188(8) -0.3336(2) 0.0448(4) Uani 1 1 d . . . . .
H6 H 0.777997 0.659351 -0.408833 0.054 Uiso 1 1 calc R U . . .
C7 C 0.75761(7) 0.64024(7) -0.18483(19) 0.0401(4) Uani 1 1 d . . . . .
H7 H 0.793121 0.623115 -0.158422 0.048 Uiso 1 1 calc R U . . .
C8 C 0.71524(6) 0.64308(7) -0.07252(18) 0.0354(3) Uani 1 1 d . . . . .
C11 C 0.77773(6) 0.59210(7) 0.16624(17) 0.0345(3) Uani 1 1 d . . . . .
C12 C 0.81368(7) 0.62895(7) 0.25542(18) 0.0371(4) Uani 1 1 d . . . . .
C13 C 0.86156(7) 0.60362(8) 0.32314(19) 0.0443(4) Uani 1 1 d . . . . .
H13 H 0.885666 0.629011 0.383152 0.053 Uiso 1 1 calc R U . . .
C14 C 0.87495(7) 0.54211(9) 0.3051(2) 0.0474(4) Uani 1 1 d . . . . .
C15 C 0.84012(7) 0.50624(8) 0.21415(19) 0.0433(4) Uani 1 1 d . . . . .
H15 H 0.849090 0.464256 0.199426 0.052 Uiso 1 1 calc R U . . .
C16 C 0.79209(7) 0.53032(7) 0.14350(18) 0.0390(4) Uani 1 1 d . . . . .
C17 C 0.80130(8) 0.69633(8) 0.2735(2) 0.0463(4) Uani 1 1 d . . . . .
H17A H 0.825027 0.713373 0.355961 0.069 Uiso 1 1 calc R U . . .
H17B H 0.761549 0.701907 0.300651 0.069 Uiso 1 1 calc R U . . .
H17C H 0.809297 0.717483 0.175607 0.069 Uiso 1 1 calc R U . . .
C18 C 0.92704(9) 0.51520(11) 0.3818(3) 0.0762(7) Uani 1 1 d . . . . .
H18A H 0.923552 0.470536 0.386276 0.114 Uiso 1 1 calc R U . . .
H18B H 0.930634 0.531533 0.487306 0.114 Uiso 1 1 calc R U . . .
H18C H 0.960493 0.526199 0.321293 0.114 Uiso 1 1 calc R U . . .
C19 C 0.75525(10) 0.49003(8) 0.0448(2) 0.0609(5) Uani 1 1 d . . . . .
H19A H 0.776414 0.453551 0.013467 0.091 Uiso 1 1 calc R U . . .
H19B H 0.743316 0.512624 -0.047785 0.091 Uiso 1 1 calc R U . . .
H19C H 0.722003 0.477647 0.104522 0.091 Uiso 1 1 calc R U . . .
C21 C 0.58150(6) 0.64395(7) 0.26612(19) 0.0371(4) Uani 1 1 d . . . . .
C22 C 0.58735(7) 0.60578(9) 0.3938(2) 0.0487(4) Uani 1 1 d . . . . .
H22 H 0.620084 0.581063 0.403278 0.058 Uiso 1 1 calc R U . . .
C23 C 0.54634(7) 0.60313(9) 0.5073(2) 0.0505(4) Uani 1 1 d . . . . .
H23 H 0.551524 0.576108 0.592562 0.061 Uiso 1 1 calc R U . . .
C24 C 0.49772(7) 0.63862(7) 0.50137(19) 0.0387(4) Uani 1 1 d . . . . .
C25 C 0.49204(7) 0.67640(9) 0.3727(2) 0.0505(4) Uani 1 1 d . . . . .
H25 H 0.459271 0.701082 0.363390 0.061 Uiso 1 1 calc R U . . .
C26 C 0.53254(7) 0.67925(9) 0.2578(2) 0.0515(5) Uani 1 1 d . . . . .
H26 H 0.526996 0.705683 0.171533 0.062 Uiso 1 1 calc R U . . .
C27 C 0.45362(7) 0.63523(8) 0.63076(19) 0.0414(4) Uani 1 1 d . . . . .
C28 C 0.40807(7) 0.68472(9) 0.6134(2) 0.0536(5) Uani 1 1 d . . . . .
H28A H 0.380789 0.680944 0.698208 0.080 Uiso 1 1 calc R U . . .
H28B H 0.425652 0.725282 0.617074 0.080 Uiso 1 1 calc R U . . .
H28C H 0.388726 0.679496 0.513752 0.080 Uiso 1 1 calc R U . . .
C29 C 0.42547(8) 0.57204(9) 0.6287(2) 0.0565(5) Uani 1 1 d . . . . .
H29A H 0.397242 0.569871 0.711560 0.085 Uiso 1 1 calc R U . . .
H29B H 0.407155 0.565567 0.528120 0.085 Uiso 1 1 calc R U . . .
H29C H 0.454034 0.540318 0.645256 0.085 Uiso 1 1 calc R U . . .
C30 C 0.48216(8) 0.64494(9) 0.7889(2) 0.0492(4) Uani 1 1 d . . . . .
H30A H 0.453804 0.642742 0.871423 0.074 Uiso 1 1 calc R U . . .
H30B H 0.510567 0.613047 0.805336 0.074 Uiso 1 1 calc R U . . .
H30C H 0.500301 0.685229 0.790904 0.074 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
C1 O1 B1 122.65(12) . . ?
O1 B1 C8 117.45(14) . . ?
O1 B1 C11 116.36(14) . . ?
C8 B1 C11 126.19(14) . . ?
C2 C1 O1 120.81(14) . . ?
C2 C1 C21 126.20(14) . . ?
O1 C1 C21 112.99(13) . . ?
C1 C2 C3 122.72(14) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C8 119.63(15) . . ?
C4 C3 C2 121.72(15) . . ?
C8 C3 C2 118.63(14) . . ?
C5 C4 C3 120.05(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.77(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.60(16) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.23(16) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 118.72(14) . . ?
C7 C8 B1 123.59(14) . . ?
C3 C8 B1 117.69(14) . . ?
C12 C11 C16 118.67(14) . . ?
C12 C11 B1 120.70(14) . . ?
C16 C11 B1 120.63(14) . . ?
C13 C12 C11 119.89(15) . . ?
C13 C12 C17 120.23(15) . . ?
C11 C12 C17 119.86(14) . . ?
C14 C13 C12 121.62(16) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 118.33(15) . . ?
C15 C14 C18 120.91(17) . . ?
C13 C14 C18 120.75(17) . . ?
C14 C15 C16 121.49(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 119.95(15) . . ?
C15 C16 C19 120.08(15) . . ?
C11 C16 C19 119.97(15) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 117.12(15) . . ?
C22 C21 C1 121.29(14) . . ?
C26 C21 C1 121.58(15) . . ?
C23 C22 C21 121.08(15) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 122.36(16) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 116.17(15) . . ?
C25 C24 C27 122.92(14) . . ?
C23 C24 C27 120.90(15) . . ?
C26 C25 C24 122.09(16) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 121.16(16) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C24 C27 C29 109.46(14) . . ?
C24 C27 C30 109.71(13) . . ?
C29 C27 C30 109.06(15) . . ?
C24 C27 C28 112.11(14) . . ?
C29 C27 C28 109.00(14) . . ?
C30 C27 C28 107.44(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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
O1 C1 1.3795(18) . ?
O1 B1 1.388(2) . ?
B1 C8 1.533(2) . ?
B1 C11 1.573(2) . ?
C1 C2 1.345(2) . ?
C1 C21 1.471(2) . ?
C2 C3 1.439(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(2) . ?
C3 C8 1.414(2) . ?
C4 C5 1.376(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(2) . ?
C7 H7 0.9500 . ?
C11 C12 1.402(2) . ?
C11 C16 1.406(2) . ?
C12 C13 1.392(2) . ?
C12 C17 1.509(2) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 C18 1.520(2) . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C19 1.504(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.387(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.381(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 C27 1.531(2) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.534(2) . ?
C27 C30 1.536(2) . ?
C27 C28 1.536(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 B1 C8 -1.7(2) . . . . ?
C1 O1 B1 C11 177.75(13) . . . . ?
B1 O1 C1 C2 -0.4(2) . . . . ?
B1 O1 C1 C21 179.06(13) . . . . ?
O1 C1 C2 C3 1.8(2) . . . . ?
C21 C1 C2 C3 -177.61(14) . . . . ?
C1 C2 C3 C4 177.74(15) . . . . ?
C1 C2 C3 C8 -0.8(2) . . . . ?
C8 C3 C4 C5 0.6(2) . . . . ?
C2 C3 C4 C5 -177.93(15) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C6 C7 C8 C3 0.0(2) . . . . ?
C6 C7 C8 B1 179.35(15) . . . . ?
C4 C3 C8 C7 -0.6(2) . . . . ?
C2 C3 C8 C7 178.01(13) . . . . ?
C4 C3 C8 B1 -179.91(14) . . . . ?
C2 C3 C8 B1 -1.3(2) . . . . ?
O1 B1 C8 C7 -176.76(14) . . . . ?
C11 B1 C8 C7 3.8(2) . . . . ?
O1 B1 C8 C3 2.6(2) . . . . ?
C11 B1 C8 C3 -176.88(14) . . . . ?
O1 B1 C11 C12 -82.67(18) . . . . ?
C8 B1 C11 C12 96.77(19) . . . . ?
O1 B1 C11 C16 97.04(17) . . . . ?
C8 B1 C11 C16 -83.5(2) . . . . ?
C16 C11 C12 C13 -1.9(2) . . . . ?
B1 C11 C12 C13 177.79(14) . . . . ?
C16 C11 C12 C17 176.17(14) . . . . ?
B1 C11 C12 C17 -4.1(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C17 C12 C13 C14 -178.21(16) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C12 C13 C14 C18 -179.19(18) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C18 C14 C15 C16 179.78(18) . . . . ?
C14 C15 C16 C11 -1.1(2) . . . . ?
C14 C15 C16 C19 179.77(17) . . . . ?
C12 C11 C16 C15 2.5(2) . . . . ?
B1 C11 C16 C15 -177.22(14) . . . . ?
C12 C11 C16 C19 -178.33(16) . . . . ?
B1 C11 C16 C19 2.0(2) . . . . ?
C2 C1 C21 C22 162.85(17) . . . . ?
O1 C1 C21 C22 -16.6(2) . . . . ?
C2 C1 C21 C26 -16.8(3) . . . . ?
O1 C1 C21 C26 163.81(15) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C1 C21 C22 C23 -179.73(16) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C22 C23 C24 C27 -178.99(17) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C27 C24 C25 C26 179.40(17) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
C1 C21 C26 C25 -179.87(17) . . . . ?
C25 C24 C27 C29 112.48(19) . . . . ?
C23 C24 C27 C29 -67.4(2) . . . . ?
C25 C24 C27 C30 -127.89(18) . . . . ?
C23 C24 C27 C30 52.2(2) . . . . ?
C25 C24 C27 C28 -8.6(2) . . . . ?
C23 C24 C27 C28 171.50(16) . . . . ?
