#------------------------------------------------------------------------------
#$Date: 2024-01-06 11:41:43 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159703.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_7159703
loop_
_publ_author_name
'Yunyaeva, Olga'
'Hean, Duane'
'Wolf, Michael O.'
_publ_section_title
;
 Restricted rotation and tunable fluorescence in atropisomeric naphthyl
 pyridine chromophores.
;
_journal_issue                   48
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9623
_journal_page_last               9629
_journal_paper_doi               10.1039/d3ob01819a
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C26 H20 N, I, C H2 Cl2'
_chemical_formula_sum            'C27 H22 Cl2 I N'
_chemical_formula_weight         558.25
_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
_audit_creation_date             2023-09-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-13 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.669(4)
_cell_angle_beta                 101.035(4)
_cell_angle_gamma                99.434(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4594(5)
_cell_length_b                   11.1518(7)
_cell_length_c                   14.7331(9)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.47
_cell_volume                     1178.58(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25580
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         2.470
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0951 before and 0.0439 after correction.
The ratio of minimum to maximum transmission is 0.8878.
The λ/2 correction factor is not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       cubiod
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.228
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0369
_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)+(0.0422P)²+1.9193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6319
_reflns_number_total             7043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01819a2.cif
_cod_data_source_block           mw336
_cod_depositor_comments          'Adding full bibliography for 7159703.cif.'
_cod_database_code               7159703
_shelx_shelxl_version_number     2019/1
_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_max   0.712
_shelx_estimated_absorpt_t_min   0.567
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_submission_special_instructions 'No special instructions were received'
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 0.5961(3) 0.16725(19) 0.23754(14) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.7116(3) 0.0897(2) 0.26973(17) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.7996(4) 0.0327(2) 0.20830(18) 0.0200(5) Uani 1 1 d . . . . .
H2 H 0.881201 -0.020688 0.230011 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7695(4) 0.0531(3) 0.11544(19) 0.0218(5) Uani 1 1 d . . . . .
H3 H 0.829041 0.013516 0.073326 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6504(4) 0.1325(2) 0.08473(18) 0.0196(5) Uani 1 1 d . . . . .
H4 H 0.628286 0.147035 0.021259 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5648(3) 0.1898(2) 0.14641(17) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.4905(4) 0.2217(3) 0.30088(18) 0.0219(5) Uani 1 1 d . . . . .
H6A H 0.511362 0.310754 0.300570 0.033 Uiso 1 1 calc R U . . .
H6B H 0.532770 0.202191 0.364205 0.033 Uiso 1 1 calc R U . . .
H6C H 0.357659 0.188152 0.279645 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4451(3) 0.2801(2) 0.11757(16) 0.0164(4) Uani 1 1 d . . . . .
C8 C 0.2579(4) 0.2415(3) 0.08145(18) 0.0208(5) Uani 1 1 d . . . . .
H8 H 0.205257 0.156873 0.074735 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1435(4) 0.3276(3) 0.0543(2) 0.0265(6) Uani 1 1 d . . . . .
H9 H 0.014879 0.300581 0.028601 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2184(4) 0.4491(3) 0.0650(2) 0.0256(6) Uani 1 1 d . . . . .
H10 H 0.140005 0.506231 0.047969 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4098(4) 0.4921(2) 0.10095(18) 0.0204(5) Uani 1 1 d . . . . .
C12 C 0.4896(4) 0.6196(3) 0.1118(2) 0.0259(6) Uani 1 1 d . . . . .
H12 H 0.411938 0.677438 0.095938 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6768(5) 0.6594(3) 0.1448(2) 0.0275(6) Uani 1 1 d . . . . .
H13 H 0.727873 0.744250 0.151486 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7933(4) 0.5742(3) 0.16893(19) 0.0247(5) Uani 1 1 d . . . . .
H14 H 0.923017 0.602042 0.190672 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7210(4) 0.4510(2) 0.16129(17) 0.0196(5) Uani 1 1 d . . . . .
H15 H 0.801028 0.395021 0.178934 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5279(3) 0.4068(2) 0.12726(16) 0.0165(4) Uani 1 1 d . . . . .
C17 C 0.7427(4) 0.0681(2) 0.36972(17) 0.0188(5) Uani 1 1 d . . . . .
C18 C 0.6632(4) -0.0413(3) 0.3934(2) 0.0238(5) Uani 1 1 d . . . . .
H18 H 0.589128 -0.102248 0.346285 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6906(4) -0.0642(3) 0.4880(2) 0.0280(6) Uani 1 1 d . . . . .
H19 H 0.636602 -0.140832 0.503755 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7943(4) 0.0235(3) 0.5564(2) 0.0258(6) Uani 1 1 d . . . . .
H20 H 0.807425 0.008409 0.619669 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8821(4) 0.1361(3) 0.53446(19) 0.0224(5) Uani 1 1 d . . . . .
C22 C 0.9949(4) 0.2275(3) 0.6045(2) 0.0286(6) Uani 1 1 d . . . . .
H22 H 1.009096 0.213450 0.668043 0.034 Uiso 1 1 calc R U . . .
C23 C 1.0829(5) 0.3347(3) 0.5823(2) 0.0315(6) Uani 1 1 d . . . . .
H23 H 1.157584 0.394543 0.629971 0.038 Uiso 1 1 calc R U . . .
C24 C 1.0628(5) 0.3566(3) 0.4878(2) 0.0313(6) Uani 1 1 d . . . . .
H24 H 1.125547 0.430987 0.472485 0.038 Uiso 1 1 calc R U . . .
C25 C 0.9539(4) 0.2718(3) 0.4186(2) 0.0256(5) Uani 1 1 d . . . . .
H25 H 0.941764 0.288186 0.355645 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8584(4) 0.1594(3) 0.43940(18) 0.0208(5) Uani 1 1 d . . . . .
I1 I 0.21591(2) -0.10790(2) 0.16326(2) 0.02005(6) Uani 1 1 d . . . A 1
Cl1 Cl 0.42634(15) 0.63278(10) 0.45570(8) 0.0530(2) Uani 1 1 d . . . . .
Cl2 Cl 0.21164(13) 0.47457(9) 0.29163(6) 0.03955(18) Uani 1 1 d . . . . .
C27 C 0.3577(5) 0.6192(4) 0.3337(3) 0.0414(8) Uani 1 1 d . . . . .
H27A H 0.468884 0.627163 0.305654 0.050 Uiso 1 1 calc R U . . .
H27B H 0.289953 0.685642 0.315420 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C1 N1 C5 121.8(2) . . ?
C1 N1 C6 119.5(2) . . ?
C5 N1 C6 118.6(2) . . ?
N1 C1 C2 119.0(2) . . ?
N1 C1 C17 120.1(2) . . ?
C2 C1 C17 120.9(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.5(2) . . ?
N1 C5 C7 118.7(2) . . ?
C4 C5 C7 121.7(2) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C5 120.2(2) . . ?
C8 C7 C16 120.9(2) . . ?
C16 C7 C5 118.9(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 121.8(2) . . ?
C10 C11 C16 119.5(2) . . ?
C16 C11 C12 118.7(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C7 117.9(2) . . ?
C15 C16 C7 123.1(2) . . ?
C15 C16 C11 118.9(2) . . ?
C18 C17 C1 119.2(2) . . ?
C18 C17 C26 120.5(2) . . ?
C26 C17 C1 120.2(2) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 C26 119.3(3) . . ?
C22 C21 C26 118.9(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C17 C26 C21 118.5(2) . . ?
C25 C26 C17 123.2(2) . . ?
C25 C26 C21 118.3(3) . . ?
Cl1 C27 Cl2 110.06(19) . . ?
Cl1 C27 H27A 109.6 . . ?
Cl1 C27 H27B 109.6 . . ?
Cl2 C27 H27A 109.6 . . ?
Cl2 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
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 C1 1.368(3) . ?
N1 C5 1.369(3) . ?
N1 C6 1.485(3) . ?
C1 C2 1.387(3) . ?
C1 C17 1.492(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 C7 1.487(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.378(4) . ?
C7 C16 1.431(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(4) . ?
C11 C12 1.432(4) . ?
C11 C16 1.426(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.411(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.421(4) . ?
C17 C18 1.369(4) . ?
C17 C26 1.427(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.419(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.410(4) . ?
C21 C22 1.424(4) . ?
C21 C26 1.428(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.424(4) . ?
Cl1 C27 1.759(4) . ?
Cl2 C27 1.782(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.7(4) . . . . ?
N1 C1 C17 C18 106.7(3) . . . . ?
N1 C1 C17 C26 -75.0(3) . . . . ?
N1 C5 C7 C8 -93.9(3) . . . . ?
N1 C5 C7 C16 86.6(3) . . . . ?
C1 N1 C5 C4 0.5(4) . . . . ?
C1 N1 C5 C7 -176.9(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C17 C18 C19 180.0(2) . . . . ?
C1 C17 C26 C21 178.9(2) . . . . ?
C1 C17 C26 C25 -2.1(4) . . . . ?
C2 C1 C17 C18 -73.8(3) . . . . ?
C2 C1 C17 C26 104.5(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 N1 -0.7(4) . . . . ?
C3 C4 C5 C7 176.7(2) . . . . ?
C4 C5 C7 C8 88.7(3) . . . . ?
C4 C5 C7 C16 -90.8(3) . . . . ?
C5 N1 C1 C2 0.1(4) . . . . ?
C5 N1 C1 C17 179.7(2) . . . . ?
C5 C7 C8 C9 179.8(2) . . . . ?
C5 C7 C16 C11 -178.7(2) . . . . ?
C5 C7 C16 C15 1.5(4) . . . . ?
C6 N1 C1 C2 175.6(2) . . . . ?
C6 N1 C1 C17 -4.9(4) . . . . ?
C6 N1 C5 C4 -174.9(2) . . . . ?
C6 N1 C5 C7 7.6(3) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C7 C16 C11 1.8(4) . . . . ?
C8 C7 C16 C15 -177.9(2) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C9 C10 C11 C12 179.5(3) . . . . ?
C9 C10 C11 C16 -0.4(4) . . . . ?
C10 C11 C12 C13 -178.5(3) . . . . ?
C10 C11 C16 C7 -1.2(4) . . . . ?
C10 C11 C16 C15 178.6(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C11 C16 C7 178.8(2) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C7 179.8(2) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C16 C7 C8 C9 -0.8(4) . . . . ?
C16 C11 C12 C13 1.5(4) . . . . ?
C17 C1 C2 C3 179.8(2) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C17 C26 C21 -2.8(4) . . . . ?
C18 C17 C26 C25 176.1(3) . . . . ?
C18 C19 C20 C21 -2.6(4) . . . . ?
C19 C20 C21 C22 -178.3(3) . . . . ?
C19 C20 C21 C26 1.4(4) . . . . ?
C20 C21 C22 C23 178.3(3) . . . . ?
C20 C21 C26 C17 1.3(4) . . . . ?
C20 C21 C26 C25 -177.7(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C21 C26 C17 -179.0(2) . . . . ?
C22 C21 C26 C25 2.0(4) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 C17 179.8(3) . . . . ?
C24 C25 C26 C21 -1.2(4) . . . . ?
C26 C17 C18 C19 1.7(4) . . . . ?
C26 C21 C22 C23 -1.4(4) . . . . ?
