#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:23:09 +0300 (Fri, 05 May 2023) $
#$Revision: 283206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246489.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_7246489
loop_
_publ_author_name
'Yagi, Takumi'
'Tachikawa, Takashi'
'Ito, Suguru'
_publ_section_title
;
 Solvates of a dianisyl-substituted donor--acceptor-type benzothiadiazole:
 mechanochromic, vapochromic, and acid-responsive multicolor luminescence
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2379
_journal_page_last               2389
_journal_paper_doi               10.1039/D2CE01705A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C35 H24 N4 O2 S'
_chemical_formula_sum            'C35 H24 N4 O2 S'
_chemical_formula_weight         564.66
_chemical_name_systematic
4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.8702(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.2848(2)
_cell_length_b                   21.9654(3)
_cell_length_c                   10.92692(17)
_cell_measurement_reflns_used    12664
_cell_measurement_temperature    223
_cell_measurement_theta_max      72.80
_cell_measurement_theta_min      4.81
_cell_volume                     2959.06(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         4.803
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0550P)²+1.0360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4899
_reflns_number_total             5402
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2ce01705a2.cif
_cod_data_source_block           ygt087
_cod_depositor_comments
'Adding full bibliography for 7246486--7246491.cif.'
_cod_database_code               7246489
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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
S1 S 0.88660(4) 0.05958(2) 0.25700(5) 0.04890(15) Uani 1 1 d . . . . .
O1 O 0.37105(12) 0.05407(7) -0.07291(12) 0.0574(4) Uani 1 1 d . . . . .
O2 O 1.06031(9) -0.28632(5) 0.20529(11) 0.0372(3) Uani 1 1 d . . . . .
N1 N 0.61998(10) 0.07250(6) 0.46257(12) 0.0303(3) Uani 1 1 d . . . . .
N2 N 0.74050(10) 0.06052(6) 0.66891(12) 0.0307(3) Uani 1 1 d . . . . .
N3 N 0.82000(12) 0.06723(6) 0.35265(15) 0.0403(3) Uani 1 1 d . . . . .
N4 N 0.91978(12) -0.01118(6) 0.27777(14) 0.0400(3) Uani 1 1 d . . . . .
C1 C 0.58823(12) 0.11139(7) 0.54196(15) 0.0289(3) Uani 1 1 d . . . . .
C2 C 0.49708(12) 0.15202(7) 0.51204(15) 0.0310(3) Uani 1 1 d . . . . .
C3 C 0.41146(12) 0.15672(8) 0.38831(16) 0.0361(3) Uani 1 1 d . . . . .
H3 H 0.4109 0.1314 0.3188 0.043 Uiso 1 1 calc R U . . .
C4 C 0.32888(13) 0.19783(8) 0.36787(18) 0.0417(4) Uani 1 1 d . . . . .
H4 H 0.2729 0.2007 0.2844 0.050 Uiso 1 1 calc R U . . .
C5 C 0.32774(14) 0.23519(9) 0.47005(19) 0.0458(4) Uani 1 1 d . . . . .
H5 H 0.2715 0.2636 0.4556 0.055 Uiso 1 1 calc R U . . .
C6 C 0.40884(14) 0.23050(8) 0.59188(18) 0.0430(4) Uani 1 1 d . . . . .
H6 H 0.4067 0.2558 0.6603 0.052 Uiso 1 1 calc R U . . .
C7 C 0.49533(13) 0.18912(7) 0.61818(16) 0.0333(3) Uani 1 1 d . . . . .
C8 C 0.58087(13) 0.18416(7) 0.74999(16) 0.0331(3) Uani 1 1 d . . . . .
C9 C 0.58434(15) 0.22248(8) 0.85493(17) 0.0414(4) Uani 1 1 d . . . . .
H9 H 0.5310 0.2527 0.8403 0.050 Uiso 1 1 calc R U . . .
C10 C 0.66410(16) 0.21657(8) 0.97841(18) 0.0443(4) Uani 1 1 d . . . . .
H10 H 0.6653 0.2432 1.0464 0.053 Uiso 1 1 calc R U . . .
C11 C 0.74303(15) 0.17155(8) 1.00347(16) 0.0406(4) Uani 1 1 d . . . . .
H11 H 0.7965 0.1673 1.0885 0.049 Uiso 1 1 calc R U . . .
C12 C 0.74278(13) 0.13315(7) 0.90359(15) 0.0351(3) Uani 1 1 d . . . . .
H12 H 0.7959 0.1026 0.9206 0.042 Uiso 1 1 calc R U . . .
C13 C 0.66324(12) 0.13960(7) 0.77637(15) 0.0301(3) Uani 1 1 d . . . . .
C14 C 0.66440(12) 0.10359(7) 0.66711(15) 0.0289(3) Uani 1 1 d . . . . .
C15 C 0.71207(12) 0.04337(7) 0.54502(15) 0.0300(3) Uani 1 1 d . . . . .
C16 C 0.77201(12) -0.00217(7) 0.49950(15) 0.0304(3) Uani 1 1 d . . . . .
C17 C 0.82123(12) 0.01212(7) 0.40748(15) 0.0309(3) Uani 1 1 d . . . . .
C18 C 0.87954(12) -0.03302(7) 0.36566(14) 0.0300(3) Uani 1 1 d . . . . .
C19 C 0.89087(12) -0.09430(7) 0.41514(15) 0.0305(3) Uani 1 1 d . . . . .
C20 C 0.84674(14) -0.10468(7) 0.50931(16) 0.0361(4) Uani 1 1 d . . . . .
H20 H 0.8555 -0.1434 0.5484 0.043 Uiso 1 1 calc R U . . .
C21 C 0.78900(14) -0.06000(7) 0.55016(16) 0.0362(4) Uani 1 1 d . . . . .
H21 H 0.7611 -0.0705 0.6148 0.043 Uiso 1 1 calc R U . . .
C22 C 0.94029(12) -0.14334(7) 0.36366(14) 0.0306(3) Uani 1 1 d . . . . .
C23 C 1.02275(13) -0.13253(7) 0.31631(16) 0.0354(3) Uani 1 1 d . . . . .
H23 H 1.0502 -0.0928 0.3201 0.042 Uiso 1 1 calc R U . . .
C24 C 1.06533(13) -0.17878(7) 0.26376(16) 0.0353(3) Uani 1 1 d . . . . .
H24 H 1.1208 -0.1702 0.2324 0.042 Uiso 1 1 calc R U . . .
C25 C 1.02606(12) -0.23779(7) 0.25751(15) 0.0305(3) Uani 1 1 d . . . . .
C26 C 0.94639(13) -0.24982(7) 0.30747(16) 0.0366(4) Uani 1 1 d . . . . .
H26 H 0.9213 -0.2899 0.3066 0.044 Uiso 1 1 calc R U . . .
C27 C 0.90353(13) -0.20348(7) 0.35851(16) 0.0359(4) Uani 1 1 d . . . . .
H27 H 0.8486 -0.2124 0.3905 0.043 Uiso 1 1 calc R U . . .
C28 C 1.13672(14) -0.27448(8) 0.14415(17) 0.0390(4) Uani 1 1 d . . . . .
H28A H 1.1546 -0.3123 0.1111 0.047 Uiso 1 1 calc R U . . .
H28B H 1.1053 -0.2463 0.0716 0.047 Uiso 1 1 calc R U . . .
H28C H 1.2020 -0.2569 0.2084 0.047 Uiso 1 1 calc R U . . .
C29 C 0.56440(12) 0.06501(7) 0.32251(15) 0.0316(3) Uani 1 1 d . . . . .
C30 C 0.48951(15) 0.01857(8) 0.27445(17) 0.0443(4) Uani 1 1 d . . . . .
H30 H 0.4813 -0.0111 0.3321 0.053 Uiso 1 1 calc R U . . .
C31 C 0.42690(17) 0.01600(9) 0.14137(18) 0.0521(5) Uani 1 1 d . . . . .
H31 H 0.3764 -0.0157 0.1085 0.062 Uiso 1 1 calc R U . . .
C32 C 0.43812(14) 0.05980(8) 0.05609(17) 0.0414(4) Uani 1 1 d . . . . .
C33 C 0.51424(13) 0.10571(8) 0.10382(16) 0.0379(4) Uani 1 1 d . . . . .
H33 H 0.5230 0.1352 0.0461 0.045 Uiso 1 1 calc R U . . .
C34 C 0.57754(13) 0.10793(7) 0.23755(15) 0.0347(3) Uani 1 1 d . . . . .
H34 H 0.6296 0.1388 0.2703 0.042 Uiso 1 1 calc R U . . .
C35 C 0.37972(19) 0.09896(10) -0.16318(18) 0.0592(5) Uani 1 1 d . . . . .
H35A H 0.3282 0.0899 -0.2511 0.071 Uiso 1 1 calc R U . . .
H35B H 0.3642 0.1388 -0.1363 0.071 Uiso 1 1 calc R U . . .
H35C H 0.4527 0.0986 -0.1634 0.071 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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
N4 S1 N3 101.38(7) . . ?
C32 O1 C35 117.38(14) . . ?
C25 O2 C28 117.26(12) . . ?
C15 N1 C1 106.23(12) . . ?
C15 N1 C29 128.40(13) . . ?
C1 N1 C29 125.37(12) . . ?
C15 N2 C14 104.68(12) . . ?
C17 N3 S1 106.02(11) . . ?
C18 N4 S1 106.47(11) . . ?
C14 C1 N1 105.19(13) . . ?
C14 C1 C2 123.21(14) . . ?
N1 C1 C2 131.60(14) . . ?
C3 C2 C7 119.13(14) . . ?
C3 C2 C1 124.96(14) . . ?
C7 C2 C1 115.91(14) . . ?
C4 C3 C2 120.97(16) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.30(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.76(16) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.25(17) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 117.55(15) . . ?
C6 C7 C8 121.49(15) . . ?
C2 C7 C8 120.96(14) . . ?
C9 C8 C13 117.31(15) . . ?
C9 C8 C7 122.16(15) . . ?
C13 C8 C7 120.52(14) . . ?
C10 C9 C8 121.41(16) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.53(16) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.96(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.04(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.71(14) . . ?
C12 C13 C14 121.97(14) . . ?
C8 C13 C14 117.27(14) . . ?
C1 C14 N2 111.31(13) . . ?
C1 C14 C13 121.72(14) . . ?
N2 C14 C13 126.89(14) . . ?
N2 C15 N1 112.58(13) . . ?
N2 C15 C16 123.78(14) . . ?
N1 C15 C16 123.64(13) . . ?
C21 C16 C17 116.09(14) . . ?
C21 C16 C15 121.37(14) . . ?
C17 C16 C15 122.42(14) . . ?
N3 C17 C16 125.39(14) . . ?
N3 C17 C18 113.45(13) . . ?
C16 C17 C18 121.16(14) . . ?
N4 C18 C17 112.67(13) . . ?
N4 C18 C19 125.93(14) . . ?
C17 C18 C19 121.40(13) . . ?
C20 C19 C18 114.91(14) . . ?
C20 C19 C22 122.41(14) . . ?
C18 C19 C22 122.59(13) . . ?
C19 C20 C21 123.44(15) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C16 C21 C20 122.82(15) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 C27 117.09(14) . . ?
C23 C22 C19 122.61(14) . . ?
C27 C22 C19 120.30(14) . . ?
C24 C23 C22 121.77(14) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.01(14) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
O2 C25 C26 116.00(13) . . ?
O2 C25 C24 124.87(14) . . ?
C26 C25 C24 119.12(14) . . ?
C27 C26 C25 120.59(14) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 121.38(15) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 120.10(15) . . ?
C34 C29 N1 119.61(13) . . ?
C30 C29 N1 119.93(14) . . ?
C31 C30 C29 119.68(16) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.41(16) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
O1 C32 C33 124.08(16) . . ?
O1 C32 C31 116.01(15) . . ?
C33 C32 C31 119.91(16) . . ?
C32 C33 C34 119.51(15) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 120.36(15) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
S1 N4 1.6085(14) . ?
S1 N3 1.6101(14) . ?
O1 C32 1.364(2) . ?
O1 C35 1.429(2) . ?
O2 C25 1.3646(18) . ?
O2 C28 1.432(2) . ?
N1 C15 1.3772(19) . ?
N1 C1 1.3902(19) . ?
N1 C29 1.4396(19) . ?
N2 C15 1.318(2) . ?
N2 C14 1.3793(19) . ?
N3 C17 1.348(2) . ?
N4 C18 1.349(2) . ?
C1 C14 1.376(2) . ?
C1 C2 1.440(2) . ?
C2 C3 1.409(2) . ?
C2 C7 1.425(2) . ?
C3 C4 1.373(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.369(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.408(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.469(2) . ?
C8 C9 1.409(2) . ?
C8 C13 1.415(2) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.405(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.437(2) . ?
C15 C16 1.476(2) . ?
C16 C21 1.370(2) . ?
C16 C17 1.424(2) . ?
C17 C18 1.434(2) . ?
C18 C19 1.438(2) . ?
C19 C20 1.380(2) . ?
C19 C22 1.477(2) . ?
C20 C21 1.416(2) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.395(2) . ?
C22 C27 1.402(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.385(2) . ?
C26 C27 1.381(2) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C34 1.379(2) . ?
C29 C30 1.385(2) . ?
C30 C31 1.381(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.385(2) . ?
C33 C34 1.389(2) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
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
N4 S1 N3 C17 0.09(13) . . . . ?
N3 S1 N4 C18 -0.70(13) . . . . ?
C15 N1 C1 C14 0.74(15) . . . . ?
C29 N1 C1 C14 -179.97(13) . . . . ?
C15 N1 C1 C2 -178.28(15) . . . . ?
C29 N1 C1 C2 1.0(2) . . . . ?
C14 C1 C2 C3 -173.13(14) . . . . ?
N1 C1 C2 C3 5.7(3) . . . . ?
C14 C1 C2 C7 6.2(2) . . . . ?
N1 C1 C2 C7 -174.98(14) . . . . ?
C7 C2 C3 C4 2.2(2) . . . . ?
C1 C2 C3 C4 -178.52(15) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C2 0.8(2) . . . . ?
C5 C6 C7 C8 -179.18(15) . . . . ?
C3 C2 C7 C6 -2.2(2) . . . . ?
C1 C2 C7 C6 178.49(14) . . . . ?
C3 C2 C7 C8 177.83(13) . . . . ?
C1 C2 C7 C8 -1.5(2) . . . . ?
C6 C7 C8 C9 -3.4(2) . . . . ?
C2 C7 C8 C9 176.56(15) . . . . ?
C6 C7 C8 C13 175.96(15) . . . . ?
C2 C7 C8 C13 -4.1(2) . . . . ?
C13 C8 C9 C10 -0.5(2) . . . . ?
C7 C8 C9 C10 178.94(15) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 C8 -1.9(2) . . . . ?
C11 C12 C13 C14 175.40(15) . . . . ?
C9 C8 C13 C12 1.9(2) . . . . ?
C7 C8 C13 C12 -177.51(14) . . . . ?
C9 C8 C13 C14 -175.48(14) . . . . ?
C7 C8 C13 C14 5.1(2) . . . . ?
N1 C1 C14 N2 -1.37(16) . . . . ?
C2 C1 C14 N2 177.75(13) . . . . ?
N1 C1 C14 C13 175.65(13) . . . . ?
C2 C1 C14 C13 -5.2(2) . . . . ?
C15 N2 C14 C1 1.44(16) . . . . ?
C15 N2 C14 C13 -175.38(14) . . . . ?
C12 C13 C14 C1 -178.00(14) . . . . ?
C8 C13 C14 C1 -0.7(2) . . . . ?
C12 C13 C14 N2 -1.5(2) . . . . ?
C8 C13 C14 N2 175.87(14) . . . . ?
C14 N2 C15 N1 -0.95(16) . . . . ?
C14 N2 C15 C16 179.22(14) . . . . ?
C1 N1 C15 N2 0.14(17) . . . . ?
C29 N1 C15 N2 -179.12(14) . . . . ?
C1 N1 C15 C16 179.96(13) . . . . ?
C29 N1 C15 C16 0.7(2) . . . . ?
N2 C15 C16 C21 57.6(2) . . . . ?
N1 C15 C16 C21 -122.22(17) . . . . ?
N2 C15 C16 C17 -118.35(17) . . . . ?
N1 C15 C16 C17 61.8(2) . . . . ?
S1 N3 C17 C16 179.80(13) . . . . ?
S1 N3 C17 C18 0.53(17) . . . . ?
C21 C16 C17 N3 -175.72(16) . . . . ?
C15 C16 C17 N3 0.4(2) . . . . ?
C21 C16 C17 C18 3.5(2) . . . . ?
C15 C16 C17 C18 179.62(14) . . . . ?
S1 N4 C18 C17 1.07(17) . . . . ?
S1 N4 C18 C19 -179.15(13) . . . . ?
N3 C17 C18 N4 -1.1(2) . . . . ?
C16 C17 C18 N4 179.61(14) . . . . ?
N3 C17 C18 C19 179.12(14) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
N4 C18 C19 C20 177.02(15) . . . . ?
C17 C18 C19 C20 -3.2(2) . . . . ?
N4 C18 C19 C22 -6.4(2) . . . . ?
C17 C18 C19 C22 173.39(14) . . . . ?
C18 C19 C20 C21 3.4(2) . . . . ?
C22 C19 C20 C21 -173.18(15) . . . . ?
C17 C16 C21 C20 -3.4(2) . . . . ?
C15 C16 C21 C20 -179.59(15) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C20 C19 C22 C23 -151.72(16) . . . . ?
C18 C19 C22 C23 31.9(2) . . . . ?
C20 C19 C22 C27 29.5(2) . . . . ?
C18 C19 C22 C27 -146.87(15) . . . . ?
C27 C22 C23 C24 1.3(2) . . . . ?
C19 C22 C23 C24 -177.52(15) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C28 O2 C25 C26 175.50(14) . . . . ?
C28 O2 C25 C24 -4.7(2) . . . . ?
C23 C24 C25 O2 178.49(15) . . . . ?
C23 C24 C25 C26 -1.7(2) . . . . ?
O2 C25 C26 C27 -177.82(14) . . . . ?
C24 C25 C26 C27 2.4(2) . . . . ?
C25 C26 C27 C22 -1.2(3) . . . . ?
C23 C22 C27 C26 -0.7(2) . . . . ?
C19 C22 C27 C26 178.20(15) . . . . ?
C15 N1 C29 C34 -102.44(19) . . . . ?
C1 N1 C29 C34 78.4(2) . . . . ?
C15 N1 C29 C30 84.4(2) . . . . ?
C1 N1 C29 C30 -94.74(19) . . . . ?
C34 C29 C30 C31 -1.0(3) . . . . ?
N1 C29 C30 C31 172.14(17) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C35 O1 C32 C33 -0.8(3) . . . . ?
C35 O1 C32 C31 179.28(19) . . . . ?
C30 C31 C32 O1 -178.62(18) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
O1 C32 C33 C34 179.05(17) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C30 C29 C34 C33 1.4(2) . . . . ?
N1 C29 C34 C33 -171.74(14) . . . . ?
C32 C33 C34 C29 -0.4(3) . . . . ?
