#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:44:48 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572140.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_1572140
loop_
_publ_author_name
'Gong, Jianye'
'Wang, Xiaopeng'
'Zhang, Weijing'
'Wu, Yifan'
'Li, Kai'
'Sha, Renmanduhu'
'Liu, Lingxiu'
'Li, Chunbin'
'Feng, Lina'
'Jiang, Guoyu'
'Wang, Jianguo'
'Tang, Ben Zhong'
_publ_section_title
;
 Sulfur oxidation states manipulate excited state electronic
 configurations for constructing highly efficient organic type I
 photosensitizers.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              13001
_journal_page_last               13010
_journal_paper_doi               10.1039/d4sc03039g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C48 H34 N2 S'
_chemical_formula_sum            'C48 H34 N2 S'
_chemical_formula_weight         670.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-13 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.354(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2638(10)
_cell_length_b                   17.9124(12)
_cell_length_c                   14.1231(10)
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7170
_cell_measurement_theta_min      2.9470
_cell_volume                     3479.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  82.00   1.00    5.00    --   11.90  37.00-150.00   93
  2  ω     54.00  97.00   1.00    5.00    --   11.90-178.00 120.00   43
  3  ω    -57.00  -2.00   1.00    5.00    --   11.90 -37.00  30.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0400175000
_diffrn_orient_matrix_UB_12      0.0234595000
_diffrn_orient_matrix_UB_13      0.0002261000
_diffrn_orient_matrix_UB_21      0.0199522000
_diffrn_orient_matrix_UB_22      0.0284545000
_diffrn_orient_matrix_UB_23      -0.0236580000
_diffrn_orient_matrix_UB_31      -0.0257149000
_diffrn_orient_matrix_UB_32      -0.0144057000
_diffrn_orient_matrix_UB_33      -0.0463956000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.133
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0421
_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)+(0.0442P)²+1.4325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2474
_reflns_number_total             3069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03039g2.cif
_cod_data_source_block           sf-2tpa
_cod_depositor_comments
'Adding full bibliography for 1572140--1572142.cif.'
_cod_database_code               1572140
_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   0.987
_shelx_estimated_absorpt_t_min   0.982
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.610
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
S1 S 0.500000 1.01703(3) 0.750000 0.0391(2) Uani 1 2 d S T P . .
N1 N 0.31276(10) 0.59043(8) 0.25284(10) 0.0352(4) Uani 1 1 d . . . . .
C1 C 0.27085(11) 0.60956(10) 0.15278(12) 0.0301(4) Uani 1 1 d . . . . .
C2 C 0.20135(11) 0.66600(10) 0.12961(12) 0.0346(4) Uani 1 1 d . . . . .
H2 H 0.181501 0.690163 0.179282 0.042 Uiso 1 1 calc R U . . .
C3 C 0.16183(12) 0.68609(11) 0.03255(13) 0.0389(5) Uani 1 1 d . . . . .
H3 H 0.116306 0.724406 0.017453 0.047 Uiso 1 1 calc R U . . .
C4 C 0.18933(14) 0.64984(11) -0.04187(13) 0.0416(5) Uani 1 1 d . . . . .
H4 H 0.162549 0.663601 -0.106923 0.050 Uiso 1 1 calc R U . . .
C5 C 0.25678(14) 0.59307(11) -0.01926(13) 0.0401(5) Uani 1 1 d . . . . .
H5 H 0.274484 0.567827 -0.069427 0.048 Uiso 1 1 calc R U . . .
C6 C 0.29826(12) 0.57338(10) 0.07721(13) 0.0363(4) Uani 1 1 d . . . . .
H6 H 0.344774 0.535736 0.091754 0.044 Uiso 1 1 calc R U . . .
C7 C 0.34372(12) 0.51649(10) 0.27897(12) 0.0313(4) Uani 1 1 d . . . . .
C8 C 0.43190(12) 0.50258(10) 0.34791(13) 0.0374(5) Uani 1 1 d . . . . .
H8 H 0.470963 0.542115 0.377726 0.045 Uiso 1 1 calc R U . . .
C9 C 0.46098(14) 0.43007(11) 0.37172(15) 0.0461(5) Uani 1 1 d . . . . .
H9 H 0.519289 0.420986 0.418595 0.055 Uiso 1 1 calc R U . . .
C10 C 0.40476(15) 0.37081(11) 0.32697(15) 0.0466(5) Uani 1 1 d . . . . .
H10 H 0.425381 0.322043 0.342859 0.056 Uiso 1 1 calc R U . . .
C11 C 0.31809(15) 0.38440(11) 0.25875(14) 0.0446(5) Uani 1 1 d . . . . .
H11 H 0.280120 0.344680 0.227827 0.054 Uiso 1 1 calc R U . . .
C12 C 0.28729(13) 0.45635(11) 0.23604(13) 0.0398(5) Uani 1 1 d . . . . .
H12 H 0.227581 0.464859 0.191118 0.048 Uiso 1 1 calc R U . . .
C13 C 0.33953(11) 0.64863(10) 0.32338(12) 0.0305(4) Uani 1 1 d . . . . .
C14 C 0.38555(12) 0.71254(10) 0.30243(12) 0.0355(4) Uani 1 1 d . . . . .
H14 H 0.400040 0.717065 0.242243 0.043 Uiso 1 1 calc R U . . .
C15 C 0.40980(12) 0.76925(10) 0.37056(12) 0.0350(4) Uani 1 1 d . . . . .
H15 H 0.439521 0.812036 0.354973 0.042 Uiso 1 1 calc R U . . .
C16 C 0.39081(11) 0.76399(10) 0.46245(12) 0.0303(4) Uani 1 1 d . . . . .
C17 C 0.34652(12) 0.69887(9) 0.48280(12) 0.0308(4) Uani 1 1 d . . . . .
H17 H 0.334128 0.693381 0.543846 0.037 Uiso 1 1 calc R U . . .
C18 C 0.32052(12) 0.64219(10) 0.41445(12) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.290164 0.599563 0.429557 0.038 Uiso 1 1 calc R U . . .
C19 C 0.41528(11) 0.82679(9) 0.53300(12) 0.0298(4) Uani 1 1 d . . . . .
C20 C 0.40431(13) 0.90045(10) 0.49812(13) 0.0376(4) Uani 1 1 d . . . . .
H20 H 0.381308 0.908492 0.430892 0.045 Uiso 1 1 calc R U . . .
C21 C 0.42623(13) 0.96119(10) 0.55940(14) 0.0389(5) Uani 1 1 d . . . . .
H21 H 0.416113 1.009475 0.534595 0.047 Uiso 1 1 calc R U . . .
C22 C 0.46390(12) 0.94868(9) 0.65938(13) 0.0318(4) Uani 1 1 d . . . . .
C23 C 0.47800(11) 0.87582(9) 0.69713(12) 0.0280(4) Uani 1 1 d . . . . .
C24 C 0.45098(11) 0.81547(9) 0.63353(12) 0.0274(4) Uani 1 1 d . . . . .
H24 H 0.456879 0.767157 0.658546 0.033 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
C22 S1 C22 91.03(11) . 2_656 ?
C1 N1 C13 118.91(14) . . ?
C7 N1 C1 120.32(14) . . ?
C7 N1 C13 119.76(12) . . ?
C2 C1 N1 119.60(16) . . ?
C6 C1 N1 121.37(15) . . ?
C6 C1 C2 119.03(15) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.94(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.61(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.56(16) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.52(18) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.31(17) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N1 120.75(15) . . ?
C12 C7 N1 120.62(14) . . ?
C12 C7 C8 118.63(16) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.77(17) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.86(17) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.44(18) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.24(18) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.02(16) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 N1 120.59(15) . . ?
C18 C13 N1 120.40(15) . . ?
C18 C13 C14 119.01(16) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.24(16) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.60(17) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C19 120.28(15) . . ?
C17 C16 C15 117.28(16) . . ?
C17 C16 C19 122.42(15) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.58(16) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.27(16) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C16 119.57(15) . . ?
C24 C19 C16 122.22(15) . . ?
C24 C19 C20 118.20(16) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.56(16) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.34(16) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 S1 126.22(14) . . ?
C21 C22 C23 120.91(16) . . ?
C23 C22 S1 112.86(13) . . ?
C22 C23 C23 111.61(10) . 2_656 ?
C24 C23 C22 119.29(15) . . ?
C24 C23 C23 129.10(9) . 2_656 ?
C19 C24 C23 120.60(15) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 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 C22 1.7474(17) . ?
S1 C22 1.7474(17) 2_656 ?
N1 C1 1.423(2) . ?
N1 C7 1.414(2) . ?
N1 C13 1.423(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.390(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(2) . ?
C7 C12 1.385(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(2) . ?
C13 C18 1.388(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(2) . ?
C16 C17 1.392(2) . ?
C16 C19 1.482(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.403(2) . ?
C19 C24 1.391(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(2) . ?
C22 C23 1.404(2) . ?
C23 C23 1.459(3) 2_656 ?
C23 C24 1.393(2) . ?
C24 H24 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
S1 C22 C23 C23 -1.6(2) . . . 2_656 ?
S1 C22 C23 C24 178.95(12) . . . . ?
N1 C1 C2 C3 178.54(16) . . . . ?
N1 C1 C6 C5 -179.80(16) . . . . ?
N1 C7 C8 C9 -179.51(17) . . . . ?
N1 C7 C12 C11 178.03(17) . . . . ?
N1 C13 C14 C15 178.91(14) . . . . ?
N1 C13 C18 C17 -179.93(14) . . . . ?
C1 N1 C7 C8 137.02(17) . . . . ?
C1 N1 C7 C12 -42.5(2) . . . . ?
C1 N1 C13 C14 -42.3(2) . . . . ?
C1 N1 C13 C18 138.11(16) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C7 N1 C1 C2 149.33(16) . . . . ?
C7 N1 C1 C6 -31.1(2) . . . . ?
C7 N1 C13 C14 126.26(17) . . . . ?
C7 N1 C13 C18 -53.4(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C7 1.8(3) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
C13 N1 C1 C2 -42.2(2) . . . . ?
C13 N1 C1 C6 137.34(18) . . . . ?
C13 N1 C7 C8 -31.3(2) . . . . ?
C13 N1 C7 C12 149.10(17) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C14 C13 C18 C17 0.4(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C14 C15 C16 C19 -178.29(15) . . . . ?
C15 C16 C17 C18 -1.2(2) . . . . ?
C15 C16 C19 C20 36.0(2) . . . . ?
C15 C16 C19 C24 -142.63(17) . . . . ?
C16 C17 C18 C13 0.9(2) . . . . ?
C16 C19 C20 C21 -179.58(16) . . . . ?
C16 C19 C24 C23 176.61(15) . . . . ?
C17 C16 C19 C20 -142.38(17) . . . . ?
C17 C16 C19 C24 39.0(2) . . . . ?
C18 C13 C14 C15 -1.5(2) . . . . ?
C19 C16 C17 C18 177.22(14) . . . . ?
C19 C20 C21 C22 2.3(3) . . . . ?
C20 C19 C24 C23 -2.1(2) . . . . ?
C20 C21 C22 S1 178.09(14) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C23 177.52(18) . . . 2_656 ?
C21 C22 C23 C24 -2.0(2) . . . . ?
C22 S1 C22 C21 -178.4(2) 2_656 . . . ?
C22 S1 C22 C23 0.59(8) 2_656 . . . ?
C22 C23 C24 C19 3.4(2) . . . . ?
C23 C23 C24 C19 -175.9(2) 2_656 . . . ?
C24 C19 C20 C21 -0.9(3) . . . . ?
