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#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/75/4127546.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_4127546
loop_
_publ_author_name
'Farrell, Jeffrey M.'
'Mützel, Carina'
'Bialas, David'
'Rudolf, Maximilian'
'Menekse, Kaan'
'Krause, Ana-Maria'
'Stolte, Matthias'
'Würthner, Frank'
_publ_section_title
;
 Tunable Low-LUMO Boron-Doped Polycyclic Aromatic Hydrocarbons by General
 One-Pot C-H Borylations.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9096
_journal_page_last               9104
_journal_paper_doi               10.1021/jacs.9b04675
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C32 H20 B2 O2, 4(C4 H8 O2)'
_chemical_formula_sum            'C48 H52 B2 O10'
_chemical_formula_weight         810.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                80.086(3)
_cell_angle_beta                 89.946(3)
_cell_angle_gamma                85.751(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6393(4)
_cell_length_b                   12.8559(8)
_cell_length_c                   14.1348(9)
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.51
_cell_measurement_theta_min      3.17
_cell_volume                     1006.60(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13395
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.723
_diffrn_reflns_theta_min         3.174
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker_SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       needle
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0570
_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)+(0.0899P)²+0.3466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3323
_reflns_number_total             3919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b04675_si_006.cif
_cod_data_source_block           CM016_dioxan_ab
_cod_database_code               4127546
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_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
B1 B 0.4581(4) 0.58788(16) 0.27858(15) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.6771(3) 0.77589(15) 0.13486(13) 0.0344(4) Uani 1 1 d . . . . .
C2 C 0.8146(4) 0.84135(15) 0.07114(14) 0.0381(4) Uani 1 1 d . . . . .
C3 C 1.0165(4) 0.87975(15) 0.10505(15) 0.0385(4) Uani 1 1 d . . . . .
C4 C 1.0799(3) 0.85335(15) 0.20118(15) 0.0380(4) Uani 1 1 d . . . . .
C5 C 0.9421(3) 0.78876(14) 0.26441(14) 0.0345(4) Uani 1 1 d . . . . .
H5 H 0.9879 0.7709 0.3302 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7371(3) 0.74956(14) 0.23282(13) 0.0327(4) Uani 1 1 d . . . . .
C7 C 0.5813(3) 0.68611(14) 0.30118(13) 0.0318(4) Uani 1 1 d . . . . .
C8 C 0.5395(3) 0.71362(14) 0.38862(13) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.6237 0.7695 0.4049 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3760(3) 0.66438(14) 0.45937(13) 0.0317(4) Uani 1 1 d . . . . .
C10 C 0.3429(3) 0.70262(15) 0.54612(13) 0.0347(4) Uani 1 1 d . . . . .
H10 H 0.4348 0.7577 0.5590 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1802(3) 0.66230(15) 0.61334(13) 0.0350(4) Uani 1 1 d . . . . .
H11 H 0.1630 0.6895 0.6715 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0406(3) 0.58148(14) 0.59617(12) 0.0312(4) Uani 1 1 d . . . . .
C13 C 0.0710(3) 0.54064(13) 0.50927(12) 0.0296(4) Uani 1 1 d . . . . .
C14 C 0.2402(3) 0.58154(13) 0.44090(12) 0.0297(4) Uani 1 1 d . . . . .
C15 C 0.2708(3) 0.54017(14) 0.35261(12) 0.0314(4) Uani 1 1 d . . . . .
C16 C 0.1325(3) 0.46177(14) 0.33685(13) 0.0333(4) Uani 1 1 d . . . . .
H16 H 0.1519 0.4346 0.2787 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5709(3) 0.05291(15) 0.20489(15) 0.0376(4) Uani 1 1 d . . . . .
H21A H 0.5772 -0.0163 0.1829 0.045 Uiso 1 1 calc R U . . .
H21B H 0.6175 0.0401 0.2737 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7423(3) 0.12271(15) 0.14780(14) 0.0365(4) Uani 1 1 d . . . . .
H22A H 0.9054 0.0882 0.1567 0.044 Uiso 1 1 calc R U . . .
H22B H 0.7003 0.1327 0.0787 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4985(3) 0.27213(15) 0.16664(16) 0.0404(4) Uani 1 1 d . . . . .
H23A H 0.4526 0.2852 0.0978 0.048 Uiso 1 1 calc R U . . .
H23B H 0.4923 0.3412 0.1889 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3266(3) 0.20247(16) 0.22317(15) 0.0391(4) Uani 1 1 d . . . . .
H24A H 0.3673 0.1927 0.2924 0.047 Uiso 1 1 calc R U . . .
H24B H 0.1636 0.2371 0.2138 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0153(9) 0.0614(6) 0.4099(4) 0.0483(15) Uani 0.460(8) 1 d . . P A 1
H29A H 0.0581 0.1295 0.4262 0.058 Uiso 0.460(8) 1 calc R U P A 1
H29B H 0.0095 0.0688 0.3390 0.058 Uiso 0.460(8) 1 calc R U P A 1
O30 O -0.2122(7) 0.0382(5) 0.4477(3) 0.0450(11) Uani 0.460(8) 1 d . . P A 1
C30 C 0.2005(9) -0.0238(4) 0.4493(4) 0.0453(15) Uani 0.460(8) 1 d . . P A 1
H30A H 0.1633 -0.0911 0.4295 0.054 Uiso 0.460(8) 1 calc R U P A 1
H30B H 0.3572 -0.0051 0.4226 0.054 Uiso 0.460(8) 1 calc R U P A 1
C29B C 0.0548(8) -0.0074(5) 0.4055(3) 0.0429(12) Uani 0.540(8) 1 d . . P A 2
H29C H 0.0560 0.0246 0.3366 0.051 Uiso 0.540(8) 1 calc R U P A 2
H29D H 0.1351 -0.0795 0.4129 0.051 Uiso 0.540(8) 1 calc R U P A 2
O30B O -0.1872(7) -0.0138(5) 0.4374(2) 0.0454(10) Uani 0.540(8) 1 d . . P A 2
C30B C 0.1870(6) 0.0586(3) 0.4631(2) 0.0377(12) Uani 0.540(8) 1 d . . P A 2
H30C H 0.3529 0.0624 0.4404 0.045 Uiso 0.540(8) 1 calc R U P A 2
H30D H 0.1105 0.1315 0.4535 0.045 Uiso 0.540(8) 1 calc R U P A 2
O1 O 0.5037(3) 0.54000(11) 0.20134(10) 0.0394(3) Uani 1 1 d . . . . .
H1A H 0.6174 0.5674 0.1705 0.059 Uiso 1 1 calc R U . . .
O21 O 0.3335(2) 0.10172(11) 0.19354(10) 0.0374(3) Uani 1 1 d . . . . .
O22 O 0.7347(2) 0.22334(10) 0.17816(10) 0.0382(3) Uani 1 1 d . . . . .
H1 H 0.534(4) 0.7505(16) 0.1122(15) 0.026(5) Uiso 1 1 d . . . . .
H2 H 0.769(4) 0.8608(18) 0.0033(18) 0.039(6) Uiso 1 1 d . . . . .
H4 H 1.218(5) 0.879(2) 0.227(2) 0.049(7) Uiso 1 1 d . . . . .
H3 H 1.117(5) 0.924(2) 0.0630(19) 0.046(6) Uiso 1 1 d . . . . .
C27 C 0.0384(13) 0.6061(4) 0.0020(4) 0.0334(14) Uani 0.427(7) 1 d DG . P B 1
H27A H 0.2014 0.5979 0.0295 0.040 Uiso 0.427(7) 1 calc R U P B 1
H27B H -0.0148 0.6824 -0.0110 0.040 Uiso 0.427(7) 1 calc R U P B 1
O27 O -0.1191(10) 0.5491(3) 0.0669(6) 0.0297(15) Uani 0.427(7) 1 d DG . P B 1
C28 C -0.0340(8) 0.4407(3) 0.0917(3) 0.0370(13) Uani 0.427(7) 1 d DG . P B 1
H28A H -0.1375 0.4026 0.1405 0.044 Uiso 0.427(7) 1 calc R U P B 1
H28B H 0.1298 0.4346 0.1183 0.044 Uiso 0.427(7) 1 calc R U P B 1
C27A C 1.0500(15) 0.5802(10) 0.0444(12) 0.123(5) Uani 0.573(7) 1 d D . P B 2
H27C H 1.0436 0.6530 0.0071 0.148 Uiso 0.573(7) 1 calc R U P B 2
H27D H 1.1034 0.5851 0.1101 0.148 Uiso 0.573(7) 1 calc R U P B 2
O27A O 0.8162(13) 0.5519(5) 0.0523(5) 0.0508(17) Uani 0.573(7) 1 d D . P B 2
C28A C 0.7719(9) 0.4766(6) -0.0059(5) 0.088(2) Uani 0.573(7) 1 d D . P B 2
H28C H 0.6734 0.4244 0.0324 0.106 Uiso 0.573(7) 1 calc R U P B 2
H28D H 0.6709 0.5140 -0.0603 0.106 Uiso 0.573(7) 1 calc R U P B 2
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 B1 C7 125.26(17) . .
O1 B1 C15 117.83(16) . .
C7 B1 C15 116.90(16) . .
C2 C1 C6 121.14(18) . .
C2 C1 H1 120.0(12) . .
C6 C1 H1 118.8(12) . .
C3 C2 C1 119.51(18) . .
C3 C2 H2 119.9(14) . .
C1 C2 H2 120.6(14) . .
C4 C3 C2 120.07(18) . .
C4 C3 H3 118.2(16) . .
C2 C3 H3 121.8(16) . .
C3 C4 C5 120.26(18) . .
C3 C4 H4 122.0(16) . .
C5 C4 H4 117.7(16) . .
C4 C5 C6 121.11(18) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 117.89(17) . .
C5 C6 C7 121.23(17) . .
C1 C6 C7 120.82(17) . .
C8 C7 C6 119.34(16) . .
C8 C7 B1 116.92(16) . .
C6 C7 B1 123.74(16) . .
C7 C8 C9 125.26(16) . .
C7 C8 H8 117.4 . .
C9 C8 H8 117.4 . .
C10 C9 C14 118.91(16) . .
C10 C9 C8 119.66(16) . .
C14 C9 C8 121.36(16) . .
C11 C10 C9 121.84(16) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C10 C11 C12 120.44(16) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C13 119.04(16) . .
C11 C12 C16 122.41(16) . 2_566
C13 C12 C16 118.55(16) . 2_566
C14 C13 C13 120.2(2) . 2_566
C14 C13 C12 120.30(16) . .
C13 C13 C12 119.5(2) 2_566 .
C9 C14 C13 119.46(16) . .
C9 C14 C15 120.26(16) . .
C13 C14 C15 120.28(16) . .
C16 C15 C14 118.29(16) . .
C16 C15 B1 122.91(16) . .
C14 C15 B1 118.80(16) . .
C15 C16 C12 123.18(16) . 2_566
C15 C16 H16 118.4 . .
C12 C16 H16 118.4 2_566 .
O21 C21 C22 110.52(15) . .
O21 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
O21 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
O22 C22 C21 110.39(14) . .
O22 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
O22 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
O22 C23 C24 110.56(16) . .
O22 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
O22 C23 H23B 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
O21 C24 C23 110.88(15) . .
O21 C24 H24A 109.5 . .
C23 C24 H24A 109.5 . .
O21 C24 H24B 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
O30 C29 C30 111.2(5) . .
O30 C29 H29A 109.4 . .
C30 C29 H29A 109.4 . .
O30 C29 H29B 109.4 . .
C30 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C29 O30 C30 109.1(4) . 2_556
O30 C30 C29 111.1(4) 2_556 .
O30 C30 H30A 109.4 2_556 .
C29 C30 H30A 109.4 . .
O30 C30 H30B 109.4 2_556 .
C29 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
O30B C29B C30B 110.4(4) . .
O30B C29B H29C 109.6 . .
C30B C29B H29C 109.6 . .
O30B C29B H29D 109.6 . .
C30B C29B H29D 109.6 . .
H29C C29B H29D 108.1 . .
C30B O30B C29B 109.1(3) 2_556 .
O30B C30B C29B 110.4(3) 2_556 .
O30B C30B H30C 109.6 2_556 .
C29B C30B H30C 109.6 . .
O30B C30B H30D 109.6 2_556 .
C29B C30B H30D 109.6 . .
H30C C30B H30D 108.1 . .
B1 O1 H1A 109.5 . .
C24 O21 C21 109.34(14) . .
C23 O22 C22 109.44(14) . .
O27 C27 C28 106.8(10) . 2_565
O27 C27 H27A 110.4 . .
C28 C27 H27A 110.4 2_565 .
O27 C27 H27B 110.4 . .
C28 C27 H27B 110.4 2_565 .
H27A C27 H27B 108.6 . .
C28 O27 C27 110.7 . .
O27 C28 C27 106.4(5) . 2_565
O27 C28 H28A 110.4 . .
C27 C28 H28A 110.4 2_565 .
O27 C28 H28B 110.4 . .
C27 C28 H28B 110.4 2_565 .
H28A C28 H28B 108.6 . .
C28A C27A O27A 123.6(7) 2_765 .
C28A C27A H27C 106.4 2_765 .
O27A C27A H27C 106.4 . .
C28A C27A H27D 106.4 2_765 .
O27A C27A H27D 106.4 . .
H27C C27A H27D 106.5 . .
C27A O27A C28A 111.7(5) . .
C27A C28A O27A 122.7(6) 2_765 .
C27A C28A H28C 106.7 2_765 .
O27A C28A H28C 106.7 . .
C27A C28A H28D 106.7 2_765 .
O27A C28A H28D 106.7 . .
H28C C28A H28D 106.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O1 1.358(2) .
B1 C7 1.565(3) .
B1 C15 1.568(3) .
C1 C2 1.398(3) .
C1 C6 1.403(3) .
C1 H1 0.97(2) .
C2 C3 1.391(3) .
C2 H2 0.98(3) .
C3 C4 1.383(3) .
C3 H3 0.96(3) .
C4 C5 1.390(3) .
C4 H4 0.96(3) .
C5 C6 1.398(3) .
C5 H5 0.9500 .
C6 C7 1.484(2) .
C7 C8 1.359(3) .
C8 C9 1.455(2) .
C8 H8 0.9500 .
C9 C10 1.405(3) .
C9 C14 1.416(3) .
C10 C11 1.383(3) .
C10 H10 0.9500 .
C11 C12 1.403(3) .
C11 H11 0.9500 .
C12 C13 1.422(2) .
C12 C16 1.433(2) 2_566
C13 C14 1.421(2) .
C13 C13 1.422(3) 2_566
C14 C15 1.444(2) .
C15 C16 1.367(3) .
C16 C12 1.433(2) 2_566
C16 H16 0.9500 .
C21 O21 1.433(2) .
C21 C22 1.506(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O22 1.429(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O22 1.426(2) .
C23 C24 1.504(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O21 1.426(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C29 O30 1.422(7) .
C29 C30 1.491(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
O30 C30 1.437(7) 2_556
C30 O30 1.437(7) 2_556
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C29B O30B 1.440(6) .
C29B C30B 1.507(6) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
O30B C30B 1.425(5) 2_556
C30B O30B 1.425(5) 2_556
C30B H30C 0.9900 .
C30B H30D 0.9900 .
O1 H1A 0.8400 .
C27 O27 1.4247 .
C27 C28 1.548(14) 2_565
C27 H27A 0.9900 .
C27 H27B 0.9900 .
O27 C28 1.4246 .
C28 C27 1.548(8) 2_565
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C27A C28A 1.366(10) 2_765
C27A O27A 1.393(7) .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
O27A C28A 1.410(7) .
C28A C27A 1.366(10) 2_765
C28A H28C 0.9900 .
C28A H28D 0.9900 .
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_4
C6 C1 C2 C3 1.0(3) . .
C1 C2 C3 C4 -0.1(3) . .
C2 C3 C4 C5 -0.2(3) . .
C3 C4 C5 C6 -0.3(3) . .
C4 C5 C6 C1 1.1(3) . .
C4 C5 C6 C7 -176.15(16) . .
C2 C1 C6 C5 -1.5(3) . .
C2 C1 C6 C7 175.79(16) . .
C5 C6 C7 C8 39.2(2) . .
C1 C6 C7 C8 -138.00(18) . .
C5 C6 C7 B1 -141.16(19) . .
C1 C6 C7 B1 41.6(2) . .
O1 B1 C7 C8 -170.50(18) . .
C15 B1 C7 C8 8.3(2) . .
O1 B1 C7 C6 9.9(3) . .
C15 B1 C7 C6 -171.37(16) . .
C6 C7 C8 C9 174.64(16) . .
B1 C7 C8 C9 -5.0(3) . .
C7 C8 C9 C10 -177.91(18) . .
C7 C8 C9 C14 -0.9(3) . .
C14 C9 C10 C11 -0.6(3) . .
C8 C9 C10 C11 176.47(17) . .
C9 C10 C11 C12 -0.5(3) . .
C10 C11 C12 C13 0.9(3) . .
C10 C11 C12 C16 -179.15(17) . 2_566
C11 C12 C13 C14 -0.2(3) . .
C16 C12 C13 C14 179.84(16) 2_566 .
C11 C12 C13 C13 -179.46(19) . 2_566
C16 C12 C13 C13 0.6(3) 2_566 2_566
C10 C9 C14 C13 1.3(3) . .
C8 C9 C14 C13 -175.75(15) . .
C10 C9 C14 C15 -179.73(16) . .
C8 C9 C14 C15 3.3(3) . .
C13 C13 C14 C9 178.40(19) 2_566 .
C12 C13 C14 C9 -0.9(3) . .
C13 C13 C14 C15 -0.6(3) 2_566 .
C12 C13 C14 C15 -179.90(16) . .
C9 C14 C15 C16 -178.64(16) . .
C13 C14 C15 C16 0.4(3) . .
C9 C14 C15 B1 0.6(3) . .
C13 C14 C15 B1 179.59(15) . .
O1 B1 C15 C16 -8.2(3) . .
C7 B1 C15 C16 172.98(17) . .
O1 B1 C15 C14 172.63(16) . .
C7 B1 C15 C14 -6.2(3) . .
C14 C15 C16 C12 -0.2(3) . 2_566
B1 C15 C16 C12 -179.41(16) . 2_566
O21 C21 C22 O22 58.8(2) . .
O22 C23 C24 O21 -58.5(2) . .
C30 C29 O30 C30 57.1(7) . 2_556
O30 C29 C30 O30 -58.3(7) . 2_556
C30B C29B O30B C30B -58.5(6) . 2_556
O30B C29B C30B O30B 59.2(6) . 2_556
C23 C24 O21 C21 57.7(2) . .
C22 C21 O21 C24 -57.8(2) . .
C24 C23 O22 C22 58.1(2) . .
C21 C22 O22 C23 -58.3(2) . .
C28 C27 O27 C28 64.5(15) 2_565 .
C27 O27 C28 C27 -64.3(8) . 2_565
C28A C27A O27A C28A -16(2) 2_765 .
C27A O27A C28A C27A 16(2) . 2_765
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168333504
