#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:19:14 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134527.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_7134527
loop_
_publ_author_name
'Guan, Li'
'Li, Jun'
'Zhou, Yanyan'
'Li, Anyang'
'Yin, Lili'
'Guan, Wenhui'
'Fu, Yile'
_publ_section_title
;
 Construction of polymethine chain-modified pentamethylene cyanine dyes
 for G-quadruplex imaging in live cells
;
_journal_issue                   48
_journal_name_full               'Chemical Communications'
_journal_page_first              8719
_journal_page_last               8722
_journal_paper_doi               10.1039/D5CC00436E
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '2(C27 H23 N2 S2), 2(I), 3(H2 O)'
_chemical_formula_sum            'C54 H52 I2 N4 O3 S4'
_chemical_formula_weight         1187.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-11-09 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                107.310(6)
_cell_angle_beta                 104.509(6)
_cell_angle_gamma                102.423(6)
_cell_formula_units_Z            1
_cell_length_a                   10.702(2)
_cell_length_b                   11.213(2)
_cell_length_c                   12.216(2)
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      3.00
_cell_volume                     1286.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37943
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0211P)²+43.8386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2558
_reflns_number_gt                3737
_reflns_number_total             5923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cc00436e2.cif
_cod_data_source_block           mo_a6_1203_0ma
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134527.cif.
;
_cod_original_cell_volume        1286.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7134527
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.07006(9) 0.03865(10) 0.76283(9) 0.0350(3) Uani 1 1 d . . .
N1 N 0.3656(10) 0.0036(10) 0.1445(9) 0.026(2) Uani 1 1 d . . .
N2 N 0.8207(9) 0.4509(9) 1.0260(9) 0.022(2) Uani 1 1 d . . .
S1 S 0.5790(3) -0.0349(3) 0.2595(3) 0.0262(7) Uani 1 1 d . . .
S2 S 0.8835(3) 0.2659(3) 0.8924(3) 0.0275(7) Uani 1 1 d . . .
C1 C 0.3585(13) -0.2385(12) -0.1410(12) 0.030(3) Uani 1 1 d . . .
H1 H 0.3094 -0.2790 -0.2259 0.036 Uiso 1 1 calc R . .
C2 C 0.3156(12) -0.1451(12) -0.0680(11) 0.027(3) Uani 1 1 d . . .
H2 H 0.2389 -0.1216 -0.1019 0.032 Uiso 1 1 calc R . .
C3 C 0.3886(12) -0.0884(11) 0.0549(11) 0.025(3) Uani 1 1 d . . .
C4 C 0.5023(11) -0.1225(11) 0.1022(10) 0.021(2) Uani 1 1 d . . .
C5 C 0.5435(13) -0.2151(12) 0.0287(11) 0.031(3) Uani 1 1 d . . .
H5 H 0.6209 -0.2382 0.0615 0.037 Uiso 1 1 calc R . .
C6 C 0.4676(13) -0.2729(12) -0.0946(12) 0.032(3) Uani 1 1 d . . .
H6 H 0.4927 -0.3376 -0.1470 0.038 Uiso 1 1 calc R . .
C7 C 0.2558(12) 0.0626(13) 0.1217(11) 0.030(3) Uani 1 1 d . . .
H7A H 0.1895 0.0337 0.1586 0.045 Uiso 1 1 calc R . .
H7B H 0.2108 0.0345 0.0337 0.045 Uiso 1 1 calc R . .
H7C H 0.2942 0.1587 0.1577 0.045 Uiso 1 1 calc R . .
C8 C 0.4539(11) 0.0426(11) 0.2605(10) 0.021(2) Uani 1 1 d . . .
C9 C 0.4500(12) 0.1284(11) 0.3648(11) 0.027(3) Uani 1 1 d . . .
H9 H 0.3781 0.1659 0.3590 0.033 Uiso 1 1 calc R . .
C10 C 0.5445(12) 0.1633(11) 0.4774(10) 0.024(2) Uani 1 1 d . . .
H10 H 0.6138 0.1226 0.4810 0.028 Uiso 1 1 calc R . .
C11 C 0.5492(12) 0.2534(12) 0.5881(11) 0.025(3) Uani 1 1 d . . .
C12 C 0.4437(11) 0.3194(12) 0.5924(11) 0.025(3) Uani 1 1 d . . .
C13 C 0.3100(13) 0.2479(14) 0.5721(12) 0.035(3) Uani 1 1 d . . .
H13 H 0.2882 0.1577 0.5622 0.042 Uiso 1 1 calc R . .
C14 C 0.2105(13) 0.3072(13) 0.5664(13) 0.036(3) Uani 1 1 d . . .
H14 H 0.1195 0.2563 0.5487 0.044 Uiso 1 1 calc R . .
C15 C 0.2398(13) 0.4389(13) 0.5858(11) 0.031(3) Uani 1 1 d . . .
H15 H 0.1699 0.4788 0.5846 0.037 Uiso 1 1 calc R . .
C16 C 0.3721(13) 0.5144(13) 0.6074(11) 0.030(3) Uani 1 1 d . . .
H16 H 0.3930 0.6053 0.6200 0.036 Uiso 1 1 calc R . .
C17 C 0.4741(12) 0.4524(12) 0.6099(11) 0.027(3) Uani 1 1 d . . .
H17 H 0.5644 0.5019 0.6237 0.032 Uiso 1 1 calc R . .
C18 C 0.6556(12) 0.2775(11) 0.6918(11) 0.026(3) Uani 1 1 d . . .
H18 H 0.7186 0.2307 0.6809 0.032 Uiso 1 1 calc R . .
C19 C 0.6813(12) 0.3618(12) 0.8098(11) 0.030(3) Uani 1 1 d . . .
H19 H 0.6251 0.4159 0.8231 0.036 Uiso 1 1 calc R . .
C20 C 0.7830(12) 0.3707(11) 0.9074(11) 0.024(2) Uani 1 1 d . . .
C21 C 0.7577(14) 0.5499(12) 1.0649(12) 0.034(3) Uani 1 1 d . . .
H21A H 0.8267 0.6289 1.1291 0.051 Uiso 1 1 calc R . .
H21B H 0.6878 0.5162 1.0964 0.051 Uiso 1 1 calc R . .
H21C H 0.7159 0.5719 0.9955 0.051 Uiso 1 1 calc R . .
C22 C 0.9242(12) 0.4328(12) 1.1075(11) 0.026(3) Uani 1 1 d . . .
C23 C 0.9686(11) 0.3333(12) 1.0498(12) 0.024(3) Uani 1 1 d . . .
C24 C 1.0664(12) 0.2915(14) 1.1146(13) 0.035(3) Uani 1 1 d . . .
H24 H 1.0955 0.2218 1.0743 0.043 Uiso 1 1 calc R . .
C25 C 1.1197(14) 0.3566(15) 1.2413(14) 0.043(4) Uani 1 1 d . . .
H25 H 1.1834 0.3290 1.2893 0.052 Uiso 1 1 calc R . .
C26 C 1.0794(13) 0.4606(15) 1.2959(12) 0.036(3) Uani 1 1 d . . .
H26 H 1.1217 0.5063 1.3813 0.043 Uiso 1 1 calc R . .
C27 C 0.9812(13) 0.5035(14) 1.2350(12) 0.035(3) Uani 1 1 d . . .
H27 H 0.9543 0.5747 1.2757 0.042 Uiso 1 1 calc R . .
O1 O 0.8555(11) 0.1042(11) 0.5237(10) 0.056(3) Uani 1 1 d . . .
H1A H 0.9005 0.1292 0.5989 0.084 Uiso 1 1 d R . .
H1B H 0.9096 0.0909 0.4843 0.084 Uiso 1 1 d R . .
O2 O 0.126(2) 0.6999(18) 0.577(2) 0.047(5) Uani 0.50 1 d P . .
H2A H 0.0495 0.6738 0.5212 0.071 Uiso 0.50 1 d PR . .
H2B H 0.1303 0.7641 0.6314 0.071 Uiso 0.50 1 d PR . .
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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 C3 116.2(10) . . ?
C8 N1 C7 119.7(10) . . ?
C3 N1 C7 124.1(10) . . ?
C20 N2 C22 116.1(9) . . ?
C20 N2 C21 122.0(10) . . ?
C22 N2 C21 121.9(10) . . ?
C8 S1 C4 91.0(5) . . ?
C23 S2 C20 90.6(5) . . ?
C6 C1 C2 122.1(12) . . ?
C6 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 117.6(11) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
N1 C3 C2 128.3(11) . . ?
N1 C3 C4 111.5(10) . . ?
C2 C3 C4 120.1(11) . . ?
C5 C4 C3 121.5(11) . . ?
C5 C4 S1 127.1(9) . . ?
C3 C4 S1 111.3(8) . . ?
C4 C5 C6 117.6(11) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 C5 121.0(12) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N1 127.4(11) . . ?
C9 C8 S1 122.7(9) . . ?
N1 C8 S1 109.9(8) . . ?
C8 C9 C10 123.4(11) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 126.6(11) . . ?
C9 C10 H10 116.7 . . ?
C11 C10 H10 116.7 . . ?
C18 C11 C10 117.6(10) . . ?
C18 C11 C12 121.6(11) . . ?
C10 C11 C12 120.8(10) . . ?
C17 C12 C13 118.8(11) . . ?
C17 C12 C11 120.4(11) . . ?
C13 C12 C11 120.6(11) . . ?
C14 C13 C12 120.4(12) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.2(12) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 120.3(11) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 118.4(11) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C12 C17 C16 120.8(11) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C11 C18 C19 127.8(11) . . ?
C11 C18 H18 116.1 . . ?
C19 C18 H18 116.1 . . ?
C20 C19 C18 123.2(11) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
N2 C20 C19 128.9(11) . . ?
N2 C20 S2 109.9(8) . . ?
C19 C20 S2 121.2(9) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 111.6(10) . . ?
C23 C22 C27 121.6(12) . . ?
N2 C22 C27 126.9(11) . . ?
C22 C23 C24 121.8(12) . . ?
C22 C23 S2 111.8(9) . . ?
C24 C23 S2 126.3(10) . . ?
C25 C24 C23 117.3(13) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C26 C25 C24 119.7(12) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 124.6(13) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C22 114.8(13) . . ?
C26 C27 H27 122.6 . . ?
C22 C27 H27 122.6 . . ?
H1A O1 H1B 107.7 . . ?
H2A O2 H2B 108.8 . . ?
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 1.370(15) . ?
N1 C3 1.377(15) . ?
N1 C7 1.474(14) . ?
N2 C20 1.358(15) . ?
N2 C22 1.387(15) . ?
N2 C21 1.443(14) . ?
S1 C8 1.746(11) . ?
S1 C4 1.752(12) . ?
S2 C23 1.749(13) . ?
S2 C20 1.756(12) . ?
C1 C6 1.351(17) . ?
C1 C2 1.400(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(16) . ?
C4 C5 1.385(16) . ?
C5 C6 1.388(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.365(16) . ?
C9 C10 1.371(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(16) . ?
C10 H10 0.9500 . ?
C11 C18 1.383(16) . ?
C11 C12 1.481(15) . ?
C12 C17 1.393(17) . ?
C12 C13 1.401(17) . ?
C13 C14 1.370(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(16) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.388(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.359(17) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.377(16) . ?
C22 C27 1.417(18) . ?
C23 C24 1.400(16) . ?
C24 C25 1.40(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(17) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8500 . ?
O2 H2A 0.8477 . ?
O2 H2B 0.8080 . ?
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
C6 C1 C2 C3 -0.2(18) . . . . ?
C8 N1 C3 C2 179.4(11) . . . . ?
C7 N1 C3 C2 -2.1(18) . . . . ?
C8 N1 C3 C4 -1.0(14) . . . . ?
C7 N1 C3 C4 177.6(10) . . . . ?
C1 C2 C3 N1 -179.1(11) . . . . ?
C1 C2 C3 C4 1.3(16) . . . . ?
N1 C3 C4 C5 179.0(10) . . . . ?
C2 C3 C4 C5 -1.3(17) . . . . ?
N1 C3 C4 S1 -0.8(12) . . . . ?
C2 C3 C4 S1 178.9(9) . . . . ?
C8 S1 C4 C5 -178.0(11) . . . . ?
C8 S1 C4 C3 1.8(9) . . . . ?
C3 C4 C5 C6 0.2(18) . . . . ?
S1 C4 C5 C6 -179.9(9) . . . . ?
C2 C1 C6 C5 -0.8(19) . . . . ?
C4 C5 C6 C1 0.8(19) . . . . ?
C3 N1 C8 C9 -177.6(11) . . . . ?
C7 N1 C8 C9 3.8(18) . . . . ?
C3 N1 C8 S1 2.3(12) . . . . ?
C7 N1 C8 S1 -176.3(9) . . . . ?
C4 S1 C8 C9 177.6(10) . . . . ?
C4 S1 C8 N1 -2.3(8) . . . . ?
N1 C8 C9 C10 -179.0(11) . . . . ?
S1 C8 C9 C10 1.1(17) . . . . ?
C8 C9 C10 C11 178.2(12) . . . . ?
C9 C10 C11 C18 -178.4(12) . . . . ?
C9 C10 C11 C12 1.6(19) . . . . ?
C18 C11 C12 C17 72.3(16) . . . . ?
C10 C11 C12 C17 -107.6(14) . . . . ?
C18 C11 C12 C13 -111.3(14) . . . . ?
C10 C11 C12 C13 68.8(16) . . . . ?
C17 C12 C13 C14 1.7(19) . . . . ?
C11 C12 C13 C14 -174.7(12) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -0.7(18) . . . . ?
C13 C12 C17 C16 0.0(18) . . . . ?
C11 C12 C17 C16 176.5(11) . . . . ?
C15 C16 C17 C12 -0.5(18) . . . . ?
C10 C11 C18 C19 179.8(12) . . . . ?
C12 C11 C18 C19 -0.2(19) . . . . ?
C11 C18 C19 C20 174.6(12) . . . . ?
C22 N2 C20 C19 176.4(12) . . . . ?
C21 N2 C20 C19 -4.1(19) . . . . ?
C22 N2 C20 S2 -1.2(12) . . . . ?
C21 N2 C20 S2 178.3(9) . . . . ?
C18 C19 C20 N2 178.1(12) . . . . ?
C18 C19 C20 S2 -4.6(18) . . . . ?
C23 S2 C20 N2 1.8(9) . . . . ?
C23 S2 C20 C19 -176.0(11) . . . . ?
C20 N2 C22 C23 -0.4(14) . . . . ?
C21 N2 C22 C23 -179.9(11) . . . . ?
C20 N2 C22 C27 -180.0(11) . . . . ?
C21 N2 C22 C27 0.6(18) . . . . ?
N2 C22 C23 C24 -175.8(11) . . . . ?
C27 C22 C23 C24 3.8(18) . . . . ?
N2 C22 C23 S2 1.8(13) . . . . ?
C27 C22 C23 S2 -178.6(9) . . . . ?
C20 S2 C23 C22 -2.1(9) . . . . ?
C20 S2 C23 C24 175.4(11) . . . . ?
C22 C23 C24 C25 -1.0(19) . . . . ?
S2 C23 C24 C25 -178.3(10) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C24 C25 C26 C27 4(2) . . . . ?
C25 C26 C27 C22 -1(2) . . . . ?
C23 C22 C27 C26 -2.6(18) . . . . ?
N2 C22 C27 C26 176.9(12) . . . . ?
