#------------------------------------------------------------------------------
#$Date: 2022-08-03 00:51:07 +0300 (Wed, 03 Aug 2022) $
#$Revision: 277039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130450.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_7130450
loop_
_publ_author_name
'Cheng, Susan'
'Battaglia, Alicia M.'
'Imperiale, Christian J.'
'Lough, Alan'
'Wilson, Mark W. B.'
'Seferos, Dwight S.'
_publ_section_title
;
 Synthesis and optoelectronic properties of radical conjugated
 polyfluorenes.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8630
_journal_page_last               8633
_journal_paper_doi               10.1039/d2cc02406c
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C27 H26 Br2 O'
_chemical_formula_sum            'C27 H26 Br2 O'
_chemical_formula_weight         526.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-23 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.128(4)
_cell_angle_beta                 96.785(4)
_cell_angle_gamma                99.935(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9449(9)
_cell_length_b                   11.5815(17)
_cell_length_c                   17.349(2)
_cell_measurement_reflns_used    6329
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.33
_cell_volume                     1152.3(3)
_computing_cell_refinement       APEX4
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_data_reduction        APEX4
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         1.999
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       Shard
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0495
_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)+(0.0211P)²+2.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3679
_reflns_number_total             5248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02406c2.cif
_cod_data_source_block           d21120_a
_cod_database_code               7130450
_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   0.497
_shelx_estimated_absorpt_t_max   0.933
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
Br1 Br 1.30033(7) 0.53019(4) 0.05992(2) 0.02970(13) Uani 1 1 d . . . . .
Br2 Br 0.21282(7) 0.85703(4) 0.44182(2) 0.03005(13) Uani 1 1 d . . . . .
O1 O 0.1752(5) 0.1254(3) 0.24620(17) 0.0329(7) Uani 1 1 d . . . . .
C1 C 0.6554(6) 0.5768(3) 0.2560(2) 0.0203(8) Uani 1 1 d . . . . .
C2 C 0.8429(6) 0.6162(4) 0.2100(2) 0.0209(8) Uani 1 1 d . . . . .
C3 C 0.9714(6) 0.5533(4) 0.1640(2) 0.0220(9) Uani 1 1 d . . . . .
H3A H 0.945718 0.468961 0.157114 0.026 Uiso 1 1 calc R U . . .
C4 C 1.1381(6) 0.6163(4) 0.1283(2) 0.0232(9) Uani 1 1 d . . . . .
C5 C 1.1863(7) 0.7385(4) 0.1392(2) 0.0300(10) Uani 1 1 d . . . . .
H5A H 1.301345 0.778681 0.113524 0.036 Uiso 1 1 calc R U . . .
C6 C 1.0654(7) 0.8030(4) 0.1879(2) 0.0261(9) Uani 1 1 d . . . . .
H6A H 1.098895 0.887410 0.196991 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8943(7) 0.7411(4) 0.2230(2) 0.0214(8) Uani 1 1 d . . . . .
C8 C 0.7473(6) 0.7862(4) 0.2769(2) 0.0212(8) Uani 1 1 d . . . . .
C9 C 0.7345(7) 0.9018(4) 0.3049(2) 0.0247(9) Uani 1 1 d . . . . .
H9A H 0.832121 0.966014 0.289626 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5782(7) 0.9233(4) 0.3552(2) 0.0260(9) Uani 1 1 d . . . . .
H10A H 0.570423 1.002501 0.376510 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4325(7) 0.8280(4) 0.3744(2) 0.0237(9) Uani 1 1 d . . . . .
C12 C 0.4413(7) 0.7106(4) 0.3460(2) 0.0224(9) Uani 1 1 d . . . . .
H12A H 0.337080 0.646828 0.359003 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6063(7) 0.6888(3) 0.2983(2) 0.0219(8) Uani 1 1 d . . . . .
C14 C 0.5427(6) 0.4627(3) 0.2563(2) 0.0191(8) Uani 1 1 d . . . . .
C15 C 0.5482(6) 0.3664(3) 0.1936(2) 0.0200(8) Uani 1 1 d . . . . .
H15A H 0.638996 0.383651 0.153638 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4339(6) 0.2549(3) 0.1885(2) 0.0178(8) Uani 1 1 d . . . . .
C17 C 0.2917(6) 0.2252(4) 0.2505(2) 0.0205(8) Uani 1 1 d . . . . .
C18 C 0.2941(6) 0.3210(3) 0.3183(2) 0.0187(8) Uani 1 1 d . . . . .
C19 C 0.4124(6) 0.4305(4) 0.3176(2) 0.0210(8) Uani 1 1 d . . . . .
H19A H 0.410173 0.490979 0.360527 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4432(6) 0.1569(4) 0.1197(2) 0.0209(8) Uani 1 1 d . . . . .
C21 C 0.5477(7) 0.0580(4) 0.1523(2) 0.0277(9) Uani 1 1 d . . . . .
H21A H 0.553706 -0.004790 0.108759 0.042 Uiso 1 1 calc R U . . .
H21B H 0.451790 0.024748 0.189057 0.042 Uiso 1 1 calc R U . . .
H21C H 0.704183 0.091046 0.179794 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2019(7) 0.1067(4) 0.0738(3) 0.0331(10) Uani 1 1 d . . . . .
H22A H 0.136444 0.171167 0.054529 0.050 Uiso 1 1 calc R U . . .
H22B H 0.102502 0.070108 0.108518 0.050 Uiso 1 1 calc R U . . .
H22C H 0.212052 0.046813 0.029137 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5962(8) 0.2057(4) 0.0622(2) 0.0308(10) Uani 1 1 d . . . . .
H23A H 0.528076 0.265638 0.038102 0.046 Uiso 1 1 calc R U . . .
H23B H 0.608359 0.140659 0.021047 0.046 Uiso 1 1 calc R U . . .
H23C H 0.750329 0.241953 0.090570 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1632(6) 0.2893(4) 0.3855(2) 0.0207(8) Uani 1 1 d . . . . .
C25 C -0.0949(7) 0.2564(4) 0.3554(2) 0.0294(10) Uani 1 1 d . . . . .
H25A H -0.125369 0.187175 0.313425 0.044 Uiso 1 1 calc R U . . .
H25B H -0.146093 0.323593 0.334783 0.044 Uiso 1 1 calc R U . . .
H25C H -0.179035 0.237408 0.398697 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1998(9) 0.3948(4) 0.4523(3) 0.0437(13) Uani 1 1 d . . . . .
H26A H 0.149568 0.462368 0.432005 0.066 Uiso 1 1 calc R U . . .
H26B H 0.363900 0.416745 0.474252 0.066 Uiso 1 1 calc R U . . .
H26C H 0.109487 0.372822 0.493567 0.066 Uiso 1 1 calc R U . . .
C27 C 0.2450(7) 0.1866(4) 0.4199(3) 0.0331(11) Uani 1 1 d . . . . .
H27A H 0.213601 0.115664 0.379252 0.050 Uiso 1 1 calc R U . . .
H27B H 0.162544 0.169949 0.464040 0.050 Uiso 1 1 calc R U . . .
H27C H 0.411224 0.208435 0.438618 0.050 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C14 C1 C13 127.2(3) . . ?
C14 C1 C2 127.9(3) . . ?
C13 C1 C2 104.8(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 131.9(4) . . ?
C7 C2 C1 108.5(3) . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C5 C4 C3 122.5(4) . . ?
C5 C4 Br1 118.9(3) . . ?
C3 C4 Br1 118.5(3) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 118.6(4) . . ?
C7 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
C6 C7 C2 121.3(4) . . ?
C6 C7 C8 129.6(4) . . ?
C2 C7 C8 109.1(3) . . ?
C9 C8 C13 122.1(4) . . ?
C9 C8 C7 129.4(4) . . ?
C13 C8 C7 108.4(3) . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 C12 122.4(4) . . ?
C10 C11 Br2 119.4(3) . . ?
C12 C11 Br2 118.2(3) . . ?
C13 C12 C11 118.4(4) . . ?
C13 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C12 C13 C8 118.6(4) . . ?
C12 C13 C1 132.1(4) . . ?
C8 C13 C1 109.0(3) . . ?
C1 C14 C19 123.0(3) . . ?
C1 C14 C15 121.3(3) . . ?
C19 C14 C15 115.7(3) . . ?
C16 C15 C14 124.2(3) . . ?
C16 C15 H15A 117.9 . . ?
C14 C15 H15A 117.9 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 C20 121.8(3) . . ?
C17 C16 C20 119.1(3) . . ?
O1 C17 C16 121.3(3) . . ?
O1 C17 C18 120.9(3) . . ?
C16 C17 C18 117.8(3) . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 C24 123.0(3) . . ?
C17 C18 C24 118.4(3) . . ?
C18 C19 C14 124.5(3) . . ?
C18 C19 H19A 117.7 . . ?
C14 C19 H19A 117.7 . . ?
C23 C20 C22 107.7(3) . . ?
C23 C20 C21 107.9(3) . . ?
C22 C20 C21 110.5(3) . . ?
C23 C20 C16 111.0(3) . . ?
C22 C20 C16 110.7(3) . . ?
C21 C20 C16 109.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 107.3(3) . . ?
C25 C24 C18 109.4(3) . . ?
C26 C24 C18 111.3(3) . . ?
C25 C24 C27 110.2(3) . . ?
C26 C24 C27 107.5(4) . . ?
C18 C24 C27 111.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Br1 C4 1.898(4) . ?
Br2 C11 1.894(4) . ?
O1 C17 1.227(5) . ?
C1 C14 1.375(5) . ?
C1 C13 1.490(5) . ?
C1 C2 1.492(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.405(5) . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.376(6) . ?
C5 C6 1.393(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.457(5) . ?
C8 C9 1.377(6) . ?
C8 C13 1.406(5) . ?
C9 C10 1.377(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(5) . ?
C12 C13 1.389(5) . ?
C12 H12A 0.9500 . ?
C14 C19 1.441(5) . ?
C14 C15 1.452(5) . ?
C15 C16 1.337(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.486(5) . ?
C16 C20 1.540(5) . ?
C17 C18 1.496(5) . ?
C18 C19 1.343(5) . ?
C18 C24 1.528(5) . ?
C19 H19A 0.9500 . ?
C20 C23 1.529(5) . ?
C20 C22 1.530(5) . ?
C20 C21 1.537(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.525(5) . ?
C24 C26 1.527(6) . ?
C24 C27 1.530(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C14 C1 C2 C3 -8.6(7) . . . . ?
C13 C1 C2 C3 174.7(4) . . . . ?
C14 C1 C2 C7 175.4(4) . . . . ?
C13 C1 C2 C7 -1.3(4) . . . . ?
C7 C2 C3 C4 -3.8(6) . . . . ?
C1 C2 C3 C4 -179.6(4) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C2 C3 C4 Br1 -176.0(3) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
Br1 C4 C5 C6 178.7(3) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C5 C6 C7 C2 0.0(6) . . . . ?
C5 C6 C7 C8 178.7(4) . . . . ?
C3 C2 C7 C6 2.7(6) . . . . ?
C1 C2 C7 C6 179.4(4) . . . . ?
C3 C2 C7 C8 -176.2(3) . . . . ?
C1 C2 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C9 2.5(7) . . . . ?
C2 C7 C8 C9 -178.6(4) . . . . ?
C6 C7 C8 C13 -178.1(4) . . . . ?
C2 C7 C8 C13 0.8(4) . . . . ?
C13 C8 C9 C10 -0.2(6) . . . . ?
C7 C8 C9 C10 179.2(4) . . . . ?
C8 C9 C10 C11 -2.1(6) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
C9 C10 C11 Br2 -178.7(3) . . . . ?
C10 C11 C12 C13 1.6(6) . . . . ?
Br2 C11 C12 C13 -178.3(3) . . . . ?
C11 C12 C13 C8 -3.8(6) . . . . ?
C11 C12 C13 C1 -176.9(4) . . . . ?
C9 C8 C13 C12 3.2(6) . . . . ?
C7 C8 C13 C12 -176.3(3) . . . . ?
C9 C8 C13 C1 177.8(4) . . . . ?
C7 C8 C13 C1 -1.6(4) . . . . ?
C14 C1 C13 C12 -1.3(7) . . . . ?
C2 C1 C13 C12 175.5(4) . . . . ?
C14 C1 C13 C8 -174.9(4) . . . . ?
C2 C1 C13 C8 1.8(4) . . . . ?
C13 C1 C14 C19 -21.9(6) . . . . ?
C2 C1 C14 C19 162.1(4) . . . . ?
C13 C1 C14 C15 158.0(4) . . . . ?
C2 C1 C14 C15 -18.0(6) . . . . ?
C1 C14 C15 C16 -176.8(4) . . . . ?
C19 C14 C15 C16 3.1(5) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C14 C15 C16 C20 178.9(3) . . . . ?
C15 C16 C17 O1 176.5(4) . . . . ?
C20 C16 C17 O1 -2.8(5) . . . . ?
C15 C16 C17 C18 -3.2(5) . . . . ?
C20 C16 C17 C18 177.5(3) . . . . ?
O1 C17 C18 C19 -175.8(4) . . . . ?
C16 C17 C18 C19 4.0(5) . . . . ?
O1 C17 C18 C24 4.8(5) . . . . ?
C16 C17 C18 C24 -175.5(3) . . . . ?
C17 C18 C19 C14 -1.2(6) . . . . ?
C24 C18 C19 C14 178.3(3) . . . . ?
C1 C14 C19 C18 177.6(4) . . . . ?
C15 C14 C19 C18 -2.3(5) . . . . ?
C15 C16 C20 C23 0.2(5) . . . . ?
C17 C16 C20 C23 179.5(3) . . . . ?
C15 C16 C20 C22 -119.3(4) . . . . ?
C17 C16 C20 C22 59.9(5) . . . . ?
C15 C16 C20 C21 118.9(4) . . . . ?
C17 C16 C20 C21 -61.9(4) . . . . ?
C19 C18 C24 C25 114.4(4) . . . . ?
C17 C18 C24 C25 -66.1(4) . . . . ?
C19 C18 C24 C26 -4.0(5) . . . . ?
C17 C18 C24 C26 175.5(4) . . . . ?
C19 C18 C24 C27 -123.7(4) . . . . ?
C17 C18 C24 C27 55.8(4) . . . . ?
