#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:53:27 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132649.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_7132649
loop_
_publ_author_name
'Chen, Jianai'
'Wang, Haiyang'
'Yu, Yue'
'Liu, Jin'
'Zhao, Fengyi'
'Li, Weijun'
'Dong, Yujie'
_publ_section_title
;
 Sulphur-induced structural rearrangement in the self-sensitization
 photo-oxidation behaviour of phenothiazine-imidazole molecules.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1888
_journal_page_last               1891
_journal_paper_doi               10.1039/d3cc06031d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C39 H27 N3 S'
_chemical_formula_weight         569.69
_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_method           SHELXL-2014/7
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.812(5)
_cell_angle_beta                 103.552(5)
_cell_angle_gamma                114.740(4)
_cell_formula_units_Z            2
_cell_length_a                   10.141(4)
_cell_length_b                   10.944(4)
_cell_length_c                   15.802(6)
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.29
_cell_volume                     1535.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9941
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         1.336
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.1296
_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)+(0.0605P)²+4.9075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2918
_refine_ls_wR_factor_ref         0.3013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3416
_reflns_number_total             5234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06031d2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7132645--7132649.cif.'
_cod_database_code               7132649
_shelx_shelxl_version_number     2014/7
_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   0.965
_shelx_estimated_absorpt_t_max   0.984
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
S1 S 0.4756(2) 0.21692(19) 0.84932(13) 0.0546(6) Uani 1 1 d . . . . .
N3 N 0.3279(6) 0.5682(5) 0.5440(3) 0.0314(13) Uani 1 1 d . . . . .
N2 N 0.2759(6) 0.3479(5) 0.5422(4) 0.0377(14) Uani 1 1 d . . . . .
N1 N 0.7089(6) 0.5028(6) 0.9398(4) 0.0407(15) Uani 1 1 d . . . . .
C27 C 0.1765(7) 0.5775(6) 0.3937(4) 0.0297(15) Uani 1 1 d . . . . .
C26 C 0.2315(7) 0.5025(7) 0.4609(4) 0.0326(16) Uani 1 1 d . . . . .
C13 C 0.6186(7) 0.4982(6) 0.8547(4) 0.0337(16) Uani 1 1 d . . . . .
C17 C 0.4160(7) 0.3709(7) 0.7250(4) 0.0370(17) Uani 1 1 d . . . . .
H17 H 0.3380 0.2886 0.6964 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3861(7) 0.7124(7) 0.5741(4) 0.0329(16) Uani 1 1 d . . . . .
C7 C 0.8395(7) 0.6316(7) 0.9775(4) 0.0356(17) Uani 1 1 d . . . . .
C34 C 0.1053(7) 0.2486(7) 0.3935(4) 0.0367(16) Uani 1 1 d . . . . .
C19 C 0.3501(7) 0.4677(7) 0.5905(4) 0.0350(16) Uani 1 1 d . . . . .
C16 C 0.4425(7) 0.4868(7) 0.6824(4) 0.0332(16) Uani 1 1 d . . . . .
C5 C 0.6564(8) 0.4026(8) 0.9975(5) 0.0409(18) Uani 1 1 d . . . . .
C18 C 0.5025(7) 0.3743(7) 0.8089(4) 0.0357(17) Uani 1 1 d . . . . .
C33 C 0.2014(7) 0.3676(7) 0.4618(4) 0.0343(16) Uani 1 1 d . . . . .
C6 C 0.5457(7) 0.2709(7) 0.9646(5) 0.0401(18) Uani 1 1 d . . . . .
C8 C 0.9781(8) 0.6504(7) 0.9665(5) 0.0439(18) Uani 1 1 d . . . . .
H8 H 0.9869 0.5824 0.9357 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5181(9) 0.8028(8) 0.5582(5) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.5688 0.7738 0.5267 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5604(8) 0.6086(7) 0.7276(4) 0.0433(19) Uani 1 1 d . . . . .
H15 H 0.5832 0.6874 0.7009 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4971(9) 0.1746(8) 1.0202(6) 0.055(2) Uani 1 1 d . . . . .
H1 H 0.4213 0.0885 0.9971 0.066 Uiso 1 1 calc R U . . .
C28 C 0.0564(8) 0.6059(7) 0.3973(5) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.0135 0.5835 0.4441 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6446(8) 0.6134(7) 0.8128(4) 0.0433(18) Uani 1 1 d . . . . .
H14 H 0.7202 0.6963 0.8420 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8258(9) 0.7333(8) 1.0230(5) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.7326 0.7210 1.0299 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9534(12) 0.8543(8) 1.0580(5) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.9454 0.9230 1.0885 0.074 Uiso 1 1 calc R U . . .
C32 C 0.2377(9) 0.6138(8) 0.3227(5) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.3183 0.5960 0.3189 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7186(9) 0.4336(8) 1.0888(5) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.7916 0.5205 1.1126 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3065(9) 0.7537(8) 0.6181(5) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.2162 0.6914 0.6270 0.063 Uiso 1 1 calc R U . . .
C10 C 1.0916(11) 0.8724(8) 1.0476(5) 0.062(3) Uani 1 1 d . . . . .
H10 H 1.1766 0.9531 1.0714 0.075 Uiso 1 1 calc R U . . .
C35 C 0.0471(10) 0.2566(8) 0.3062(5) 0.061(2) Uani 1 1 d . . . . .
H35 H 0.0663 0.3412 0.2876 0.073 Uiso 1 1 calc R U . . .
C30 C 0.0623(9) 0.7018(8) 0.2625(5) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.0238 0.7432 0.2187 0.070 Uiso 1 1 calc R U . . .
C9 C 1.1038(9) 0.7719(9) 1.0022(6) 0.063(2) Uani 1 1 d . . . . .
H9 H 1.1971 0.7849 0.9951 0.075 Uiso 1 1 calc R U . . .
C31 C 0.1809(11) 0.6760(9) 0.2573(5) 0.063(2) Uani 1 1 d . . . . .
H31 H 0.2234 0.6998 0.2104 0.076 Uiso 1 1 calc R U . . .
C29 C -0.0003(9) 0.6676(9) 0.3311(6) 0.066(3) Uani 1 1 d . . . . .
H29 H -0.0812 0.6855 0.3339 0.079 Uiso 1 1 calc R U . . .
C39 C 0.0707(11) 0.1187(8) 0.4171(6) 0.074(3) Uani 1 1 d . . . . .
H39 H 0.1069 0.1092 0.4752 0.088 Uiso 1 1 calc R U . . .
C3 C 0.6720(11) 0.3352(10) 1.1436(6) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.7162 0.3567 1.2037 0.083 Uiso 1 1 calc R U . . .
C2 C 0.5611(11) 0.2060(11) 1.1105(6) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.5298 0.1411 1.1479 0.086 Uiso 1 1 calc R U . . .
C37 C -0.0717(10) 0.0135(9) 0.2716(6) 0.074(3) Uani 1 1 d . . . . .
H37 H -0.1311 -0.0641 0.2314 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4965(15) 0.9823(9) 0.6348(7) 0.086(3) Uani 1 1 d . . . . .
H23 H 0.5338 1.0736 0.6554 0.103 Uiso 1 1 calc R U . . .
C22 C 0.5744(11) 0.9403(9) 0.5909(7) 0.077(3) Uani 1 1 d . . . . .
H22 H 0.6651 1.0030 0.5825 0.092 Uiso 1 1 calc R U . . .
C36 C -0.0399(11) 0.1394(10) 0.2456(5) 0.077(3) Uani 1 1 d . . . . .
H36 H -0.0765 0.1471 0.1872 0.092 Uiso 1 1 calc R U . . .
C24 C 0.3644(13) 0.8911(10) 0.6489(6) 0.081(3) Uani 1 1 d . . . . .
H24 H 0.3127 0.9208 0.6792 0.097 Uiso 1 1 calc R U . . .
C38 C -0.0153(12) 0.0036(9) 0.3571(7) 0.092(4) Uani 1 1 d . . . . .
H38 H -0.0349 -0.0814 0.3751 0.110 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'
S S 0.1246 0.1234 '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
C18 S1 C6 100.5(3) . . ?
C19 N3 C26 106.3(5) . . ?
C19 N3 C20 128.3(5) . . ?
C26 N3 C20 125.4(5) . . ?
C19 N2 C33 106.8(5) . . ?
C13 N1 C5 122.5(6) . . ?
C13 N1 C7 116.9(5) . . ?
C5 N1 C7 118.4(5) . . ?
C28 C27 C32 117.7(6) . . ?
C28 C27 C26 121.1(6) . . ?
C32 C27 C26 121.1(6) . . ?
C33 C26 N3 105.8(5) . . ?
C33 C26 C27 132.5(6) . . ?
N3 C26 C27 121.6(5) . . ?
C14 C13 C18 117.6(6) . . ?
C14 C13 N1 121.7(6) . . ?
C18 C13 N1 120.6(6) . . ?
C18 C17 C16 122.4(6) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C21 C20 C25 121.9(7) . . ?
C21 C20 N3 119.5(6) . . ?
C25 C20 N3 118.7(6) . . ?
C8 C7 C12 120.4(7) . . ?
C8 C7 N1 118.4(6) . . ?
C12 C7 N1 121.2(6) . . ?
C35 C34 C39 116.4(7) . . ?
C35 C34 C33 124.7(6) . . ?
C39 C34 C33 118.9(6) . . ?
N2 C19 N3 110.9(5) . . ?
N2 C19 C16 122.5(6) . . ?
N3 C19 C16 126.6(6) . . ?
C15 C16 C17 117.1(6) . . ?
C15 C16 C19 125.7(6) . . ?
C17 C16 C19 117.0(6) . . ?
C6 C5 C4 117.8(7) . . ?
C6 C5 N1 121.4(6) . . ?
C4 C5 N1 120.7(7) . . ?
C17 C18 C13 120.0(6) . . ?
C17 C18 S1 117.9(5) . . ?
C13 C18 S1 121.6(5) . . ?
C26 C33 N2 110.2(5) . . ?
C26 C33 C34 130.8(6) . . ?
N2 C33 C34 119.0(6) . . ?
C1 C6 C5 121.2(7) . . ?
C1 C6 S1 117.6(6) . . ?
C5 C6 S1 120.9(5) . . ?
C7 C8 C9 119.3(7) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C20 C21 C22 118.2(8) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C6 C1 C2 120.4(8) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C27 C28 C29 120.5(7) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C13 C14 C15 122.0(6) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C7 C12 C11 119.2(8) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C31 C32 C27 121.4(7) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C20 C25 C24 118.6(8) . . ?
C20 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C34 C35 C36 121.1(8) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C29 C30 C31 120.6(7) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C30 C31 C32 119.6(8) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C30 C29 C28 120.3(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C38 C39 C34 122.2(8) . . ?
C38 C39 H39 118.9 . . ?
C34 C39 H39 118.9 . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C2 C1 118.8(8) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C38 C37 C36 119.1(8) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C22 C21 120.3(9) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C37 C36 C35 120.6(8) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C23 C24 C25 120.4(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C37 C38 C39 120.5(9) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 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
S1 C18 1.780(6) . ?
S1 C6 1.785(7) . ?
N3 C19 1.398(8) . ?
N3 C26 1.407(8) . ?
N3 C20 1.460(8) . ?
N2 C19 1.322(8) . ?
N2 C33 1.387(8) . ?
N1 C13 1.425(8) . ?
N1 C5 1.443(9) . ?
N1 C7 1.463(9) . ?
C27 C28 1.390(9) . ?
C27 C32 1.390(9) . ?
C27 C26 1.497(8) . ?
C26 C33 1.377(9) . ?
C13 C14 1.388(9) . ?
C13 C18 1.410(9) . ?
C17 C18 1.398(9) . ?
C17 C16 1.399(9) . ?
C17 H17 0.9300 . ?
C20 C21 1.375(10) . ?
C20 C25 1.377(10) . ?
C7 C8 1.387(9) . ?
C7 C12 1.388(10) . ?
C34 C35 1.388(10) . ?
C34 C39 1.394(10) . ?
C34 C33 1.489(9) . ?
C19 C16 1.490(9) . ?
C16 C15 1.398(9) . ?
C5 C6 1.400(10) . ?
C5 C4 1.405(10) . ?
C6 C1 1.386(10) . ?
C8 C9 1.391(11) . ?
C8 H8 0.9300 . ?
C21 C22 1.406(12) . ?
C21 H21 0.9300 . ?
C15 C14 1.401(9) . ?
C15 H15 0.9300 . ?
C1 C2 1.393(12) . ?
C1 H1 0.9300 . ?
C28 C29 1.394(10) . ?
C28 H28 0.9300 . ?
C14 H14 0.9300 . ?
C12 C11 1.394(12) . ?
C12 H12 0.9300 . ?
C11 C10 1.382(12) . ?
C11 H11 0.9300 . ?
C32 C31 1.390(10) . ?
C32 H32 0.9300 . ?
C4 C3 1.387(11) . ?
C4 H4 0.9300 . ?
C25 C24 1.397(11) . ?
C25 H25 0.9300 . ?
C10 C9 1.369(12) . ?
C10 H10 0.9300 . ?
C35 C36 1.401(11) . ?
C35 H35 0.9300 . ?
C30 C29 1.362(12) . ?
C30 C31 1.365(12) . ?
C30 H30 0.9300 . ?
C9 H9 0.9300 . ?
C31 H31 0.9300 . ?
C29 H29 0.9300 . ?
C39 C38 1.380(11) . ?
C39 H39 0.9300 . ?
C3 C2 1.382(13) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C37 C38 1.364(13) . ?
C37 C36 1.369(13) . ?
C37 H37 0.9300 . ?
C23 C24 1.366(14) . ?
C23 C22 1.368(14) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C36 H36 0.9300 . ?
C24 H24 0.9300 . ?
C38 H38 0.9300 . ?
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
C19 N3 C26 C33 -0.1(7) . . . . ?
C20 N3 C26 C33 -178.0(6) . . . . ?
C19 N3 C26 C27 177.2(6) . . . . ?
C20 N3 C26 C27 -0.7(10) . . . . ?
C28 C27 C26 C33 95.8(9) . . . . ?
C32 C27 C26 C33 -80.2(10) . . . . ?
C28 C27 C26 N3 -80.7(8) . . . . ?
C32 C27 C26 N3 103.3(8) . . . . ?
C5 N1 C13 C14 157.2(7) . . . . ?
C7 N1 C13 C14 -5.7(10) . . . . ?
C5 N1 C13 C18 -25.3(10) . . . . ?
C7 N1 C13 C18 171.8(6) . . . . ?
C19 N3 C20 C21 94.2(8) . . . . ?
C26 N3 C20 C21 -88.4(8) . . . . ?
C19 N3 C20 C25 -85.7(8) . . . . ?
C26 N3 C20 C25 91.7(8) . . . . ?
C13 N1 C7 C8 -94.5(7) . . . . ?
C5 N1 C7 C8 101.8(7) . . . . ?
C13 N1 C7 C12 85.2(8) . . . . ?
C5 N1 C7 C12 -78.5(8) . . . . ?
C33 N2 C19 N3 -0.5(7) . . . . ?
C33 N2 C19 C16 179.1(6) . . . . ?
C26 N3 C19 N2 0.4(7) . . . . ?
C20 N3 C19 N2 178.2(6) . . . . ?
C26 N3 C19 C16 -179.2(6) . . . . ?
C20 N3 C19 C16 -1.4(11) . . . . ?
C18 C17 C16 C15 -0.2(10) . . . . ?
C18 C17 C16 C19 175.4(6) . . . . ?
N2 C19 C16 C15 157.6(7) . . . . ?
N3 C19 C16 C15 -22.9(11) . . . . ?
N2 C19 C16 C17 -17.5(10) . . . . ?
N3 C19 C16 C17 162.0(6) . . . . ?
C13 N1 C5 C6 26.1(9) . . . . ?
C7 N1 C5 C6 -171.2(6) . . . . ?
C13 N1 C5 C4 -155.9(7) . . . . ?
C7 N1 C5 C4 6.8(9) . . . . ?
C16 C17 C18 C13 1.8(10) . . . . ?
C16 C17 C18 S1 -171.1(5) . . . . ?
C14 C13 C18 C17 -1.5(10) . . . . ?
N1 C13 C18 C17 -179.2(6) . . . . ?
C14 C13 C18 S1 171.2(5) . . . . ?
N1 C13 C18 S1 -6.5(9) . . . . ?
C6 S1 C18 C17 -158.1(5) . . . . ?
C6 S1 C18 C13 29.0(6) . . . . ?
N3 C26 C33 N2 -0.1(7) . . . . ?
C27 C26 C33 N2 -177.0(7) . . . . ?
N3 C26 C33 C34 179.1(6) . . . . ?
C27 C26 C33 C34 2.2(13) . . . . ?
C19 N2 C33 C26 0.4(8) . . . . ?
C19 N2 C33 C34 -178.9(6) . . . . ?
C35 C34 C33 C26 13.1(12) . . . . ?
C39 C34 C33 C26 -167.6(8) . . . . ?
C35 C34 C33 N2 -167.8(7) . . . . ?
C39 C34 C33 N2 11.5(10) . . . . ?
C4 C5 C6 C1 1.1(10) . . . . ?
N1 C5 C6 C1 179.1(6) . . . . ?
C4 C5 C6 S1 -172.9(5) . . . . ?
N1 C5 C6 S1 5.2(9) . . . . ?
C18 S1 C6 C1 157.7(6) . . . . ?
C18 S1 C6 C5 -28.2(6) . . . . ?
C12 C7 C8 C9 0.6(10) . . . . ?
N1 C7 C8 C9 -179.7(6) . . . . ?
C25 C20 C21 C22 2.2(11) . . . . ?
N3 C20 C21 C22 -177.6(7) . . . . ?
C17 C16 C15 C14 -1.8(10) . . . . ?
C19 C16 C15 C14 -176.9(7) . . . . ?
C5 C6 C1 C2 -1.9(11) . . . . ?
S1 C6 C1 C2 172.2(6) . . . . ?
C32 C27 C28 C29 0.5(11) . . . . ?
C26 C27 C28 C29 -175.6(7) . . . . ?
C18 C13 C14 C15 -0.4(11) . . . . ?
N1 C13 C14 C15 177.2(7) . . . . ?
C16 C15 C14 C13 2.1(11) . . . . ?
C8 C7 C12 C11 -0.5(10) . . . . ?
N1 C7 C12 C11 179.8(6) . . . . ?
C7 C12 C11 C10 0.0(11) . . . . ?
C28 C27 C32 C31 -0.1(11) . . . . ?
C26 C27 C32 C31 176.0(7) . . . . ?
C6 C5 C4 C3 0.7(11) . . . . ?
N1 C5 C4 C3 -177.4(7) . . . . ?
C21 C20 C25 C24 -1.6(11) . . . . ?
N3 C20 C25 C24 178.3(7) . . . . ?
C12 C11 C10 C9 0.4(12) . . . . ?
C39 C34 C35 C36 -0.7(13) . . . . ?
C33 C34 C35 C36 178.6(8) . . . . ?
C11 C10 C9 C8 -0.4(12) . . . . ?
C7 C8 C9 C10 -0.1(12) . . . . ?
C29 C30 C31 C32 0.2(13) . . . . ?
C27 C32 C31 C30 -0.2(13) . . . . ?
C31 C30 C29 C28 0.1(14) . . . . ?
C27 C28 C29 C30 -0.5(13) . . . . ?
C35 C34 C39 C38 0.6(14) . . . . ?
C33 C34 C39 C38 -178.7(9) . . . . ?
C5 C4 C3 C2 -1.7(13) . . . . ?
C4 C3 C2 C1 0.8(14) . . . . ?
C6 C1 C2 C3 1.0(13) . . . . ?
C24 C23 C22 C21 1.1(15) . . . . ?
C20 C21 C22 C23 -2.0(13) . . . . ?
C38 C37 C36 C35 -1.2(16) . . . . ?
C34 C35 C36 C37 1.0(15) . . . . ?
C22 C23 C24 C25 -0.4(15) . . . . ?
C20 C25 C24 C23 0.6(13) . . . . ?
C36 C37 C38 C39 1.1(17) . . . . ?
C34 C39 C38 C37 -0.8(17) . . . . ?
