#------------------------------------------------------------------------------
#$Date: 2022-01-03 23:57:01 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519261.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_4519261
loop_
_publ_author_name
'Ball, Melissa L.'
'Burlingame, Quinn'
'Smith, Hannah L.'
'Liu, Tianran'
'Parkin, Sean R.'
'Kahn, Antoine'
'Loo, Yueh-Lin'
_publ_section_title
;
 Design of UV-Absorbing Donor Molecules for Nearly Imperceptible Organic
 Solar Cells
;
_journal_name_full               'ACS Energy Letters'
_journal_page_first              180
_journal_page_last               188
_journal_paper_doi               10.1021/acsenergylett.1c02244
_journal_year                    2021
_chemical_formula_moiety         'C56 H44 N2'
_chemical_formula_sum            'C56 H44 N2'
_chemical_formula_weight         744.93
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                107.199(1)
_cell_angle_beta                 95.614(1)
_cell_angle_gamma                103.637(1)
_cell_formula_units_Z            1
_cell_length_a                   8.9703(2)
_cell_length_b                   10.4841(3)
_cell_length_c                   11.6663(2)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.31
_cell_volume                     1001.83(4)
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            64448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.117
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0334
_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)+(0.0461P)²+0.1617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3890
_reflns_number_total             4586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nz1c02244_si_002.cif
_cod_data_source_block           m21015
_cod_database_code               4519261
_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   0.982
_shelx_estimated_absorpt_t_max   0.987
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
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
N1 N 0.34487(9) 0.33450(8) 0.33015(7) 0.01680(17) Uani 1 1 d . . . . .
C1 C 0.05197(10) -0.08270(9) 0.40315(8) 0.01495(18) Uani 1 1 d . . . . .
H1 H 0.087210 -0.138809 0.337411 0.018 Uiso 1 1 calc R U . . .
C2 C 0.09684(10) 0.06167(9) 0.43083(8) 0.01376(18) Uani 1 1 d . . . . .
C3 C 0.19488(10) 0.12766(9) 0.36345(8) 0.01519(18) Uani 1 1 d . . . . .
H3 H 0.230028 0.072417 0.297122 0.018 Uiso 1 1 calc R U . . .
C4 C 0.23884(10) 0.26889(9) 0.39290(8) 0.01514(18) Uani 1 1 d . . . . .
C5 C 0.18506(10) 0.35354(9) 0.49144(8) 0.01649(19) Uani 1 1 d . . . . .
H5 H 0.215062 0.451719 0.511009 0.020 Uiso 1 1 calc R U . . .
C6 C 0.09104(10) 0.29382(9) 0.55722(8) 0.01618(19) Uani 1 1 d . . . . .
H6 H 0.056375 0.351311 0.622442 0.019 Uiso 1 1 calc R U . . .
C7 C 0.04337(10) 0.14637(9) 0.53020(8) 0.01378(18) Uani 1 1 d . . . . .
C8 C 0.30502(11) 0.43095(9) 0.27888(8) 0.01556(19) Uani 1 1 d . . . . .
C9 C 0.4202(1) 0.54420(9) 0.27277(8) 0.01558(19) Uani 1 1 d . . . . .
H9 H 0.526801 0.557631 0.303530 0.019 Uiso 1 1 calc R U . . .
C10 C 0.37661(11) 0.63595(9) 0.22146(8) 0.01548(19) Uani 1 1 d . . . . .
C11 C 0.48125(11) 0.76449(9) 0.20575(8) 0.0178(2) Uani 1 1 d . . . . .
C12 C 0.36216(11) 0.81691(9) 0.14409(8) 0.01731(19) Uani 1 1 d . . . . .
C13 C 0.38665(12) 0.93401(10) 0.10847(8) 0.0204(2) Uani 1 1 d . . . . .
H13 H 0.488945 0.993206 0.120214 0.024 Uiso 1 1 calc R U . . .
C14 C 0.25860(13) 0.96341(10) 0.05511(9) 0.0229(2) Uani 1 1 d . . . . .
H14 H 0.273905 1.043204 0.030049 0.027 Uiso 1 1 calc R U . . .
C15 C 0.10876(13) 0.87727(10) 0.03818(9) 0.0227(2) Uani 1 1 d . . . . .
H15 H 0.022961 0.898227 0.000694 0.027 Uiso 1 1 calc R U . . .
C16 C 0.08284(12) 0.76084(10) 0.07539(8) 0.0197(2) Uani 1 1 d . . . . .
H16 H -0.019809 0.702791 0.064765 0.024 Uiso 1 1 calc R U . . .
C17 C 0.21048(11) 0.73116(9) 0.12852(8) 0.01675(19) Uani 1 1 d . . . . .
C18 C 0.21946(11) 0.61866(9) 0.17727(8) 0.01582(19) Uani 1 1 d . . . . .
C19 C 0.10504(11) 0.50803(10) 0.18508(8) 0.01769(19) Uani 1 1 d . . . . .
H19 H -0.001782 0.496550 0.156668 0.021 Uiso 1 1 calc R U . . .
C20 C 0.14846(11) 0.41426(10) 0.23490(8) 0.01776(19) Uani 1 1 d . . . . .
H20 H 0.070566 0.337585 0.239168 0.021 Uiso 1 1 calc R U . . .
C21 C 0.56590(13) 0.87220(11) 0.33008(9) 0.0272(2) Uani 1 1 d . . . . .
H21A H 0.629161 0.955336 0.317660 0.041 Uiso 1 1 calc R U . . .
H21B H 0.633561 0.832414 0.371768 0.041 Uiso 1 1 calc R U . . .
H21C H 0.488887 0.897440 0.380018 0.041 Uiso 1 1 calc R U . . .
C22 C 0.60127(12) 0.72665(11) 0.12606(10) 0.0267(2) Uani 1 1 d . . . . .
H22A H 0.547052 0.656173 0.047830 0.040 Uiso 1 1 calc R U . . .
H22B H 0.672325 0.689757 0.167842 0.040 Uiso 1 1 calc R U . . .
H22C H 0.660995 0.809886 0.111683 0.040 Uiso 1 1 calc R U . . .
C23 C 0.49054(10) 0.30477(9) 0.32553(8) 0.01465(18) Uani 1 1 d . . . . .
C24 C 0.56436(11) 0.30320(9) 0.22518(8) 0.01773(19) Uani 1 1 d . . . . .
H24 H 0.516399 0.321775 0.157921 0.021 Uiso 1 1 calc R U . . .
C25 C 0.70770(11) 0.27452(10) 0.22373(9) 0.0212(2) Uani 1 1 d . . . . .
H25 H 0.758154 0.275360 0.155953 0.025 Uiso 1 1 calc R U . . .
C26 C 0.77806(11) 0.24465(10) 0.32014(10) 0.0231(2) Uani 1 1 d . . . . .
H26 H 0.875462 0.223817 0.318229 0.028 Uiso 1 1 calc R U . . .
C27 C 0.70432(11) 0.24562(10) 0.41935(9) 0.0215(2) Uani 1 1 d . . . . .
H27 H 0.751776 0.225448 0.485845 0.026 Uiso 1 1 calc R U . . .
C28 C 0.56242(11) 0.27564(9) 0.42246(8) 0.01700(19) Uani 1 1 d . . . . .
H28 H 0.513537 0.276422 0.491223 0.020 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'
N N 0.0061 0.0033 '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
C8 N1 C23 121.76(7) . . ?
C8 N1 C4 119.57(7) . . ?
C23 N1 C4 118.62(7) . . ?
C7 C1 C2 121.59(8) 2_556 . ?
C7 C1 H1 119.2 2_556 . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 121.95(8) . . ?
C1 C2 C7 119.14(8) . . ?
C3 C2 C7 118.91(8) . . ?
C4 C3 C2 121.01(8) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 N1 120.63(8) . . ?
C3 C4 C5 120.20(8) . . ?
N1 C4 C5 119.10(8) . . ?
C6 C5 C4 120.23(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.40(8) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C1 C7 C6 122.50(8) 2_556 . ?
C1 C7 C2 119.26(8) 2_556 . ?
C6 C7 C2 118.23(8) . . ?
C20 C8 C9 119.55(8) . . ?
C20 C8 N1 119.56(8) . . ?
C9 C8 N1 120.88(8) . . ?
C10 C9 C8 119.15(8) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C18 121.09(8) . . ?
C9 C10 C11 127.83(8) . . ?
C18 C10 C11 111.08(8) . . ?
C10 C11 C12 101.22(7) . . ?
C10 C11 C22 111.22(8) . . ?
C12 C11 C22 112.44(8) . . ?
C10 C11 C21 111.06(7) . . ?
C12 C11 C21 110.96(8) . . ?
C22 C11 C21 109.73(8) . . ?
C13 C12 C17 120.34(9) . . ?
C13 C12 C11 128.71(9) . . ?
C17 C12 C11 110.91(8) . . ?
C12 C13 C14 118.84(9) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.72(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.83(9) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 118.56(9) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C12 120.69(9) . . ?
C16 C17 C18 130.88(9) . . ?
C12 C17 C18 108.43(8) . . ?
C19 C18 C10 119.87(8) . . ?
C19 C18 C17 131.78(9) . . ?
C10 C18 C17 108.36(8) . . ?
C18 C19 C20 119.27(9) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C8 121.05(8) . . ?
C19 C20 H20 119.5 . . ?
C8 C20 H20 119.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.89(8) . . ?
C28 C23 N1 119.67(8) . . ?
C24 C23 N1 121.45(8) . . ?
C25 C24 C23 120.06(9) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.75(9) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.11(9) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 120.66(9) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 120.53(9) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
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
N1 C8 1.4122(11) . ?
N1 C23 1.4154(11) . ?
N1 C4 1.4279(11) . ?
C1 C7 1.3962(12) 2_556 ?
C1 C2 1.3984(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.4283(12) . ?
C2 C7 1.4365(12) . ?
C3 C4 1.3649(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.4315(13) . ?
C5 C6 1.3616(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.4303(12) . ?
C6 H6 0.9500 . ?
C8 C20 1.3987(13) . ?
C8 C9 1.4030(12) . ?
C9 C10 1.3815(13) . ?
C9 H9 0.9500 . ?
C10 C18 1.4028(13) . ?
C10 C11 1.5212(12) . ?
C11 C12 1.5235(13) . ?
C11 C22 1.5361(14) . ?
C11 C21 1.5386(13) . ?
C12 C13 1.3858(13) . ?
C12 C17 1.4039(13) . ?
C13 C14 1.3938(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.3898(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.3899(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.3911(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.4675(12) . ?
C18 C19 1.3880(13) . ?
C19 C20 1.3893(13) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
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 C28 1.3937(13) . ?
C23 C24 1.3981(12) . ?
C24 C25 1.3883(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.3871(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.3869(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.3827(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
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
C7 C1 C2 C3 179.72(8) 2_556 . . . ?
C7 C1 C2 C7 -0.05(14) 2_556 . . . ?
C1 C2 C3 C4 -179.21(8) . . . . ?
C7 C2 C3 C4 0.56(13) . . . . ?
C2 C3 C4 N1 175.96(8) . . . . ?
C2 C3 C4 C5 -0.92(13) . . . . ?
C8 N1 C4 C3 128.15(9) . . . . ?
C23 N1 C4 C3 -54.39(12) . . . . ?
C8 N1 C4 C5 -54.94(11) . . . . ?
C23 N1 C4 C5 122.52(9) . . . . ?
C3 C4 C5 C6 0.69(13) . . . . ?
N1 C4 C5 C6 -176.24(8) . . . . ?
C4 C5 C6 C7 -0.10(13) . . . . ?
C5 C6 C7 C1 179.50(8) . . . 2_556 ?
C5 C6 C7 C2 -0.25(13) . . . . ?
C1 C2 C7 C1 0.04(14) . . . 2_556 ?
C3 C2 C7 C1 -179.73(8) . . . 2_556 ?
C1 C2 C7 C6 179.80(8) . . . . ?
C3 C2 C7 C6 0.02(12) . . . . ?
C23 N1 C8 C20 150.96(9) . . . . ?
C4 N1 C8 C20 -31.66(13) . . . . ?
C23 N1 C8 C9 -29.79(13) . . . . ?
C4 N1 C8 C9 147.58(9) . . . . ?
C20 C8 C9 C10 -1.04(13) . . . . ?
N1 C8 C9 C10 179.71(8) . . . . ?
C8 C9 C10 C18 0.95(13) . . . . ?
C8 C9 C10 C11 179.97(8) . . . . ?
C9 C10 C11 C12 179.86(9) . . . . ?
C18 C10 C11 C12 -1.04(9) . . . . ?
C9 C10 C11 C22 60.22(12) . . . . ?
C18 C10 C11 C22 -120.67(9) . . . . ?
C9 C10 C11 C21 -62.29(12) . . . . ?
C18 C10 C11 C21 116.81(9) . . . . ?
C10 C11 C12 C13 178.60(9) . . . . ?
C22 C11 C12 C13 -62.64(13) . . . . ?
C21 C11 C12 C13 60.67(12) . . . . ?
C10 C11 C12 C17 0.77(9) . . . . ?
C22 C11 C12 C17 119.53(9) . . . . ?
C21 C11 C12 C17 -117.16(9) . . . . ?
C17 C12 C13 C14 -1.15(13) . . . . ?
C11 C12 C13 C14 -178.80(9) . . . . ?
C12 C13 C14 C15 0.22(14) . . . . ?
C13 C14 C15 C16 0.81(14) . . . . ?
C14 C15 C16 C17 -0.88(14) . . . . ?
C15 C16 C17 C12 -0.06(13) . . . . ?
C15 C16 C17 C18 179.17(9) . . . . ?
C13 C12 C17 C16 1.08(13) . . . . ?
C11 C12 C17 C16 179.12(8) . . . . ?
C13 C12 C17 C18 -178.30(8) . . . . ?
C11 C12 C17 C18 -0.27(10) . . . . ?
C9 C10 C18 C19 0.13(13) . . . . ?
C11 C10 C18 C19 -179.05(8) . . . . ?
C9 C10 C18 C17 -179.88(8) . . . . ?
C11 C10 C18 C17 0.94(10) . . . . ?
C16 C17 C18 C19 0.26(17) . . . . ?
C12 C17 C18 C19 179.57(9) . . . . ?
C16 C17 C18 C10 -179.72(9) . . . . ?
C12 C17 C18 C10 -0.42(10) . . . . ?
C10 C18 C19 C20 -1.11(13) . . . . ?
C17 C18 C19 C20 178.91(9) . . . . ?
C18 C19 C20 C8 1.01(14) . . . . ?
C9 C8 C20 C19 0.06(14) . . . . ?
N1 C8 C20 C19 179.32(8) . . . . ?
C8 N1 C23 C28 145.42(9) . . . . ?
C4 N1 C23 C28 -31.98(12) . . . . ?
C8 N1 C23 C24 -34.90(13) . . . . ?
C4 N1 C23 C24 147.70(9) . . . . ?
C28 C23 C24 C25 -0.72(13) . . . . ?
N1 C23 C24 C25 179.60(8) . . . . ?
C23 C24 C25 C26 1.19(14) . . . . ?
C24 C25 C26 C27 -0.88(14) . . . . ?
C25 C26 C27 C28 0.11(14) . . . . ?
C26 C27 C28 C23 0.34(14) . . . . ?
C24 C23 C28 C27 -0.04(13) . . . . ?
N1 C23 C28 C27 179.65(8) . . . . ?
