#------------------------------------------------------------------------------
#$Date: 2023-04-20 02:52:45 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712828.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_7712828
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Smirnov, Daniil E.'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Emets, Victor'
'Bezzubov, Stanislav'
_publ_section_title
;
 Tailoring the π-system of benzimidazole ligands towards stable
 light-harvesting cyclometalated iridium(III) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00200D
_journal_year                    2023
_chemical_formula_moiety         'C27 H18 N2'
_chemical_formula_sum            'C27 H18 N2'
_chemical_formula_weight         370.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.267(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1727(6)
_cell_length_b                   15.2710(9)
_cell_length_c                   13.7145(9)
_cell_measurement_reflns_used    6704
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.66
_cell_volume                     1853.3(2)
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28963
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         2.037
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0939 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.8430.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: C2H5OH'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0663
_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)+(0.0240P)²+1.5943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2933
_reflns_number_total             3719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00200d2.cif
_cod_data_source_block           st132
_cod_database_code               7712828
_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_max   0.988
_shelx_estimated_absorpt_t_min   0.975
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N2 N 0.5691(2) 0.35834(12) 0.55172(13) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.4751(2) 0.33708(13) 0.68589(14) 0.0261(4) Uani 1 1 d . . . . .
C5 C 0.8266(3) 0.53885(14) 0.83549(16) 0.0224(5) Uani 1 1 d . . . . .
C15 C 0.5864(3) 0.37064(14) 0.65455(16) 0.0225(5) Uani 1 1 d . . . . .
C14 C 0.6982(3) 0.49485(14) 0.77419(16) 0.0214(5) Uani 1 1 d . . . . .
C22 C 0.4337(2) 0.31356(14) 0.51579(16) 0.0228(5) Uani 1 1 d . . . . .
C13 C 0.7195(3) 0.41604(15) 0.72029(16) 0.0234(5) Uani 1 1 d . . . . .
C27 C 0.3779(3) 0.30040(14) 0.59998(16) 0.0226(5) Uani 1 1 d . . . . .
C6 C 0.9770(3) 0.50257(15) 0.84619(16) 0.0240(5) Uani 1 1 d . . . . .
C16 C 0.6696(3) 0.38398(15) 0.49231(16) 0.0233(5) Uani 1 1 d . . . . .
C21 C 0.7162(3) 0.32131(16) 0.43383(17) 0.0256(5) Uani 1 1 d . . . . .
C1 C 0.5533(3) 0.52937(16) 0.76589(17) 0.0259(5) Uani 1 1 d . . . . .
C12 C 0.8607(3) 0.38478(16) 0.72923(17) 0.0257(5) Uani 1 1 d . . . . .
C4 C 0.8029(3) 0.61648(16) 0.88441(17) 0.0269(5) Uani 1 1 d . . . . .
C3 C 0.6596(3) 0.64855(16) 0.87553(18) 0.0282(5) Uani 1 1 d . . . . .
C17 C 0.7172(3) 0.47021(16) 0.49249(18) 0.0283(5) Uani 1 1 d . . . . .
C11 C 0.9917(3) 0.42554(15) 0.79265(17) 0.0244(5) Uani 1 1 d . . . . .
C7 C 1.1097(3) 0.54058(17) 0.90820(18) 0.0296(6) Uani 1 1 d . . . . .
C26 C 0.2394(3) 0.25805(15) 0.58886(19) 0.0276(5) Uani 1 1 d . . . . .
C2 C 0.5345(3) 0.60489(16) 0.81652(18) 0.0276(5) Uani 1 1 d . . . . .
C23 C 0.3539(3) 0.28844(17) 0.41849(18) 0.0298(6) Uani 1 1 d . . . . .
C20 C 0.8134(3) 0.34497(18) 0.37581(18) 0.0323(6) Uani 1 1 d . . . . .
C25 C 0.1602(3) 0.23228(16) 0.49338(19) 0.0303(6) Uani 1 1 d . . . . .
C10 C 1.1373(3) 0.39063(17) 0.80108(19) 0.0297(6) Uani 1 1 d . . . . .
C8 C 1.2487(3) 0.50523(18) 0.9150(2) 0.0336(6) Uani 1 1 d . . . . .
C19 C 0.8625(3) 0.43011(19) 0.37603(19) 0.0360(6) Uani 1 1 d . . . . .
C24 C 0.2165(3) 0.24811(17) 0.4090(2) 0.0332(6) Uani 1 1 d . . . . .
C9 C 1.2640(3) 0.42965(18) 0.8605(2) 0.0341(6) Uani 1 1 d . . . . .
C18 C 0.8147(3) 0.49269(18) 0.4346(2) 0.0346(6) Uani 1 1 d . . . . .
H12 H 0.873(2) 0.3316(14) 0.6952(16) 0.015(5) Uiso 1 1 d . . . . .
H4 H 0.888(3) 0.6478(17) 0.9253(19) 0.034(7) Uiso 1 1 d . . . . .
H21 H 0.683(3) 0.2609(16) 0.4347(17) 0.028(6) Uiso 1 1 d . . . . .
H7 H 1.103(3) 0.5940(18) 0.9464(19) 0.036(7) Uiso 1 1 d . . . . .
H26 H 0.203(3) 0.2476(17) 0.649(2) 0.037(7) Uiso 1 1 d . . . . .
H18 H 0.844(3) 0.5535(19) 0.436(2) 0.045(8) Uiso 1 1 d . . . . .
H23 H 0.390(3) 0.2985(15) 0.3604(18) 0.027(6) Uiso 1 1 d . . . . .
H10 H 1.141(3) 0.3407(17) 0.7610(19) 0.035(7) Uiso 1 1 d . . . . .
H17 H 0.685(3) 0.5128(16) 0.5307(17) 0.021(6) Uiso 1 1 d . . . . .
H9 H 1.355(3) 0.4054(17) 0.8593(18) 0.033(7) Uiso 1 1 d . . . . .
H1 H 0.465(3) 0.5016(16) 0.7253(19) 0.032(7) Uiso 1 1 d . . . . .
H3 H 0.648(3) 0.7012(16) 0.9119(18) 0.027(6) Uiso 1 1 d . . . . .
H25 H 0.065(3) 0.2043(17) 0.4813(18) 0.034(7) Uiso 1 1 d . . . . .
H2 H 0.433(3) 0.6272(17) 0.8090(19) 0.035(7) Uiso 1 1 d . . . . .
H8 H 1.336(3) 0.5314(17) 0.9579(19) 0.034(7) Uiso 1 1 d . . . . .
H24 H 0.156(3) 0.2302(18) 0.345(2) 0.046(8) Uiso 1 1 d . . . . .
H20 H 0.846(3) 0.2977(18) 0.334(2) 0.041(7) Uiso 1 1 d . . . . .
H19 H 0.927(3) 0.4461(18) 0.335(2) 0.045(8) Uiso 1 1 d . . . . .
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
C15 N2 C16 128.31(19) . . ?
C22 N2 C15 106.21(18) . . ?
C22 N2 C16 125.47(18) . . ?
C15 N1 C27 105.07(18) . . ?
C14 C5 C6 119.6(2) . . ?
C4 C5 C14 118.1(2) . . ?
C4 C5 C6 122.2(2) . . ?
N2 C15 C13 122.39(19) . . ?
N1 C15 N2 112.88(19) . . ?
N1 C15 C13 124.73(19) . . ?
C5 C14 C13 119.4(2) . . ?
C1 C14 C5 119.2(2) . . ?
C1 C14 C13 121.4(2) . . ?
N2 C22 C27 105.42(18) . . ?
N2 C22 C23 132.0(2) . . ?
C27 C22 C23 122.5(2) . . ?
C14 C13 C15 119.8(2) . . ?
C12 C13 C15 120.2(2) . . ?
C12 C13 C14 120.0(2) . . ?
N1 C27 C22 110.41(19) . . ?
N1 C27 C26 129.7(2) . . ?
C22 C27 C26 119.8(2) . . ?
C11 C6 C5 118.8(2) . . ?
C11 C6 C7 118.1(2) . . ?
C7 C6 C5 123.1(2) . . ?
C21 C16 N2 118.8(2) . . ?
C21 C16 C17 120.8(2) . . ?
C17 C16 N2 120.4(2) . . ?
C16 C21 C20 119.6(2) . . ?
C16 C21 H21 120.1(14) . . ?
C20 C21 H21 120.3(14) . . ?
C14 C1 H1 121.2(15) . . ?
C2 C1 C14 120.9(2) . . ?
C2 C1 H1 117.9(15) . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 119.0(13) . . ?
C11 C12 H12 118.7(13) . . ?
C5 C4 H4 119.5(15) . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.1(15) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.1(14) . . ?
C2 C3 H3 120.7(14) . . ?
C16 C17 H17 121.1(14) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 119.9(14) . . ?
C6 C11 C12 120.0(2) . . ?
C6 C11 C10 119.3(2) . . ?
C10 C11 C12 120.7(2) . . ?
C6 C7 H7 120.1(15) . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 118.6(15) . . ?
C27 C26 H26 119.2(15) . . ?
C25 C26 C27 118.2(2) . . ?
C25 C26 H26 122.6(15) . . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 H2 119.0(15) . . ?
C3 C2 H2 121.0(15) . . ?
C22 C23 H23 123.1(15) . . ?
C24 C23 C22 116.7(2) . . ?
C24 C23 H23 120.1(15) . . ?
C21 C20 H20 118.1(15) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 121.7(15) . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 121.8(15) . . ?
C24 C25 H25 117.0(15) . . ?
C11 C10 H10 115.6(16) . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10 123.0(16) . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8 119.7(16) . . ?
C9 C8 H8 119.5(16) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 119.9(17) . . ?
C18 C19 H19 120.2(17) . . ?
C23 C24 C25 121.6(2) . . ?
C23 C24 H24 121.0(17) . . ?
C25 C24 H24 117.5(17) . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 116.7(16) . . ?
C8 C9 H9 124.1(16) . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 116.3(16) . . ?
C19 C18 H18 123.1(16) . . ?
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
N2 C15 1.390(3) . ?
N2 C22 1.390(3) . ?
N2 C16 1.436(3) . ?
N1 C15 1.312(3) . ?
N1 C27 1.394(3) . ?
C5 C14 1.423(3) . ?
C5 C6 1.458(3) . ?
C5 C4 1.407(3) . ?
C15 C13 1.484(3) . ?
C14 C13 1.452(3) . ?
C14 C1 1.406(3) . ?
C22 C27 1.395(3) . ?
C22 C23 1.396(3) . ?
C13 C12 1.355(3) . ?
C27 C26 1.398(3) . ?
C6 C11 1.412(3) . ?
C6 C7 1.413(3) . ?
C16 C21 1.386(3) . ?
C16 C17 1.387(3) . ?
C21 C20 1.390(3) . ?
C21 H21 0.97(2) . ?
C1 C2 1.380(3) . ?
C1 H1 0.95(3) . ?
C12 C11 1.428(3) . ?
C12 H12 0.96(2) . ?
C4 C3 1.377(3) . ?
C4 H4 0.96(3) . ?
C3 C2 1.389(3) . ?
C3 H3 0.97(2) . ?
C17 C18 1.386(4) . ?
C17 H17 0.93(2) . ?
C11 C10 1.414(3) . ?
C7 C8 1.365(4) . ?
C7 H7 0.98(3) . ?
C26 C25 1.377(3) . ?
C26 H26 0.98(3) . ?
C2 H2 0.97(3) . ?
C23 C24 1.378(4) . ?
C23 H23 0.95(2) . ?
C20 C19 1.376(4) . ?
C20 H20 1.02(3) . ?
C25 C24 1.407(4) . ?
C25 H25 0.94(3) . ?
C10 C9 1.367(4) . ?
C10 H10 0.95(3) . ?
C8 C9 1.402(4) . ?
C8 H8 0.95(3) . ?
C19 C18 1.391(4) . ?
C19 H19 0.94(3) . ?
C24 H24 0.95(3) . ?
C9 H9 0.92(3) . ?
C18 H18 0.97(3) . ?
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
N2 C15 C13 C14 120.1(2) . . . . ?
N2 C15 C13 C12 -59.1(3) . . . . ?
N2 C22 C27 N1 0.8(2) . . . . ?
N2 C22 C27 C26 178.7(2) . . . . ?
N2 C22 C23 C24 -176.6(2) . . . . ?
N2 C16 C21 C20 180.0(2) . . . . ?
N2 C16 C17 C18 179.8(2) . . . . ?
N1 C15 C13 C14 -60.9(3) . . . . ?
N1 C15 C13 C12 119.9(3) . . . . ?
N1 C27 C26 C25 176.0(2) . . . . ?
C5 C14 C13 C15 -178.80(19) . . . . ?
C5 C14 C13 C12 0.4(3) . . . . ?
C5 C14 C1 C2 -0.2(3) . . . . ?
C5 C6 C11 C12 0.2(3) . . . . ?
C5 C6 C11 C10 178.9(2) . . . . ?
C5 C6 C7 C8 -179.0(2) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C15 N2 C22 C27 -0.7(2) . . . . ?
C15 N2 C22 C23 175.3(2) . . . . ?
C15 N2 C16 C21 126.7(2) . . . . ?
C15 N2 C16 C17 -54.2(3) . . . . ?
C15 N1 C27 C22 -0.5(2) . . . . ?
C15 N1 C27 C26 -178.1(2) . . . . ?
C15 C13 C12 C11 -179.1(2) . . . . ?
C14 C5 C6 C11 1.8(3) . . . . ?
C14 C5 C6 C7 -177.8(2) . . . . ?
C14 C5 C4 C3 1.4(3) . . . . ?
C14 C13 C12 C11 1.7(3) . . . . ?
C14 C1 C2 C3 0.9(4) . . . . ?
C22 N2 C15 N1 0.5(3) . . . . ?
C22 N2 C15 C13 179.6(2) . . . . ?
C22 N2 C16 C21 -51.8(3) . . . . ?
C22 N2 C16 C17 127.3(2) . . . . ?
C22 C27 C26 C25 -1.5(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C13 C14 C1 C2 -179.2(2) . . . . ?
C13 C12 C11 C6 -2.0(3) . . . . ?
C13 C12 C11 C10 179.3(2) . . . . ?
C27 N1 C15 N2 0.0(3) . . . . ?
C27 N1 C15 C13 -179.1(2) . . . . ?
C27 C22 C23 C24 -1.0(4) . . . . ?
C27 C26 C25 C24 -0.1(4) . . . . ?
C6 C5 C14 C13 -2.2(3) . . . . ?
C6 C5 C14 C1 178.8(2) . . . . ?
C6 C5 C4 C3 -178.3(2) . . . . ?
C6 C11 C10 C9 0.4(3) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C16 N2 C15 N1 -178.2(2) . . . . ?
C16 N2 C15 C13 0.9(3) . . . . ?
C16 N2 C22 C27 178.0(2) . . . . ?
C16 N2 C22 C23 -5.9(4) . . . . ?
C16 C21 C20 C19 -0.3(4) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C21 C16 C17 C18 -1.2(3) . . . . ?
C21 C20 C19 C18 0.0(4) . . . . ?
C1 C14 C13 C15 0.3(3) . . . . ?
C1 C14 C13 C12 179.5(2) . . . . ?
C12 C11 C10 C9 179.1(2) . . . . ?
C4 C5 C14 C13 178.1(2) . . . . ?
C4 C5 C14 C1 -0.9(3) . . . . ?
C4 C5 C6 C11 -178.5(2) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C4 C3 C2 C1 -0.5(4) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
C11 C6 C7 C8 1.3(3) . . . . ?
C11 C10 C9 C8 0.8(4) . . . . ?
C7 C6 C11 C12 179.9(2) . . . . ?
C7 C6 C11 C10 -1.4(3) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C26 C25 C24 C23 1.2(4) . . . . ?
C23 C22 C27 N1 -175.8(2) . . . . ?
C23 C22 C27 C26 2.1(3) . . . . ?
C20 C19 C18 C17 -0.3(4) . . . . ?
