# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ysc8_0m
_database_code_depnum_ccdc_archive 'CCDC 2286884'
loop_
_audit_author_name
_audit_author_address
'shichao yang'
;South China University of Technology
China
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 N S2'
_chemical_formula_sum            'C31 H23 N S2'
_chemical_formula_weight         473.62
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7931(12)
_cell_length_b                   11.4387(13)
_cell_length_c                   11.7105(14)
_cell_angle_alpha                77.614(3)
_cell_angle_beta                 76.647(4)
_cell_angle_gamma                72.284(4)
_cell_volume                     1201.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3577
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.003
_cell_measurement_theta_min      2.219
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1157 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.9194.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13695
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2922
_reflns_number_total             4912
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.040
_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)+(0.0560P)²+0.7590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C2(H2), C27(H27), C31(H31), C25(H25), C20(H20), C30(H30), C15(H15),
 C28(H28), C3(H3), C21(H21), C23(H23), C22(H22), C5(H5), C4(H4), C13(H13),
 C12(H12)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.85531(10) 0.58764(8) 0.63724(7) 0.0424(3) Uani 1 1 d . . . . .
S2 S 0.46580(12) 0.78807(10) 0.32601(9) 0.0596(3) Uani 1 1 d . . . . .
N1 N 0.6235(3) 0.9512(3) 0.2517(2) 0.0514(8) Uani 1 1 d . . . . .
C24 C 0.6428(3) 0.7948(3) 0.6625(3) 0.0349(7) Uani 1 1 d . . . . .
H24 H 0.597991 0.868341 0.696965 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7741(3) 0.7203(3) 0.8319(3) 0.0338(7) Uani 1 1 d . . . . .
C1 C 0.7160(3) 0.9507(3) 0.4193(3) 0.0386(8) Uani 1 1 d . . . . .
C18 C 0.7439(3) 0.7080(3) 0.7171(3) 0.0332(7) Uani 1 1 d . . . . .
C8 C 0.6291(3) 0.8624(3) 0.4508(3) 0.0376(8) Uani 1 1 d . . . . .
C9 C 0.5932(3) 0.7884(3) 0.5534(3) 0.0357(7) Uani 1 1 d . . . . .
C26 C 0.8418(3) 0.4459(3) 0.7297(3) 0.0355(8) Uani 1 1 d . . . . .
C2 C 0.7942(4) 0.9926(3) 0.4798(3) 0.0423(8) Uani 1 1 d . . . . .
H2 H 0.798931 0.960559 0.561110 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4963(4) 0.7102(3) 0.5638(3) 0.0406(8) Uani 1 1 d . . . . .
C27 C 0.9378(4) 0.3395(3) 0.6899(3) 0.0428(8) Uani 1 1 d . . . . .
H27 H 1.013386 0.346440 0.623475 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7366(4) 0.4340(3) 0.8294(3) 0.0423(8) Uani 1 1 d . . . . .
H31 H 0.672377 0.505991 0.859222 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9084(4) 0.6608(3) 0.8668(3) 0.0440(9) Uani 1 1 d . . . . .
H25 H 0.981636 0.607454 0.818385 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6680(4) 0.7950(3) 0.9067(3) 0.0430(8) Uani 1 1 d . . . . .
H20 H 0.574571 0.833747 0.885960 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5777(4) 0.8717(3) 0.3403(3) 0.0449(9) Uani 1 1 d . . . . .
C29 C 0.8162(4) 0.2096(3) 0.8454(3) 0.0437(9) Uani 1 1 d . . . . .
C30 C 0.7247(4) 0.3170(3) 0.8860(3) 0.0468(9) Uani 1 1 d . . . . .
H30 H 0.651842 0.310279 0.954588 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4548(4) 0.6401(3) 0.6739(3) 0.0462(9) Uani 1 1 d . . . . .
H15 H 0.492824 0.643678 0.740340 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7096(4) 1.0005(3) 0.2981(3) 0.0451(9) Uani 1 1 d . . . . .
C28 C 0.9239(4) 0.2236(3) 0.7465(3) 0.0487(9) Uani 1 1 d . . . . .
H28 H 0.989354 0.151730 0.717234 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8652(4) 1.0820(3) 0.4192(4) 0.0526(10) Uani 1 1 d . . . . .
H3 H 0.917778 1.112148 0.459796 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6966(5) 0.8136(3) 1.0107(3) 0.0525(10) Uani 1 1 d . . . . .
H21 H 0.623488 0.865779 1.060308 0.063 Uiso 1 1 calc R U . . .
C23 C 0.9356(4) 0.6791(4) 0.9719(3) 0.0536(10) Uani 1 1 d . . . . .
H23 H 1.027186 0.637843 0.995198 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4353(4) 0.7049(3) 0.4679(3) 0.0496(9) Uani 1 1 d . . . . .
C22 C 0.8311(5) 0.7563(4) 1.0424(3) 0.0564(11) Uani 1 1 d . . . . .
H22 H 0.851449 0.770366 1.113053 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7827(4) 1.0889(3) 0.2388(3) 0.0557(10) Uani 1 1 d . . . . .
H5 H 0.779015 1.121688 0.157505 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3622(4) 0.5672(3) 0.6895(4) 0.0578(11) Uani 1 1 d . . . . .
C4 C 0.8605(4) 1.1280(3) 0.2998(4) 0.0588(11) Uani 1 1 d . . . . .
H4 H 0.912068 1.187525 0.259680 0.071 Uiso 1 1 calc R U . . .
C13 C 0.3066(4) 0.5611(4) 0.5928(5) 0.0690(13) Uani 1 1 d . . . . .
H13 H 0.243404 0.509798 0.601912 0.083 Uiso 1 1 calc R U . . .
C12 C 0.3426(4) 0.6292(4) 0.4835(5) 0.0656(12) Uani 1 1 d . . . . .
H12 H 0.303703 0.624538 0.417979 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7990(5) 0.0821(3) 0.9024(4) 0.0649(12) Uani 1 1 d . . . . .
H32A H 0.883645 0.035056 0.939544 0.097 Uiso 1 1 calc R U . . .
H32B H 0.791793 0.038202 0.841728 0.097 Uiso 1 1 calc R U . . .
H32C H 0.710367 0.090340 0.963058 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3191(5) 0.4969(4) 0.8073(5) 0.0865(16) Uani 1 1 d . . . . .
H16A H 0.404382 0.432692 0.830893 0.130 Uiso 1 1 calc R U . . .
H16B H 0.244559 0.457825 0.803001 0.130 Uiso 1 1 calc R U . . .
H16C H 0.279695 0.553764 0.865986 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.768(3) . ?
S1 C26 1.770(3) . ?
S2 C7 1.713(4) . ?
S2 C11 1.738(4) . ?
N1 C7 1.317(4) . ?
N1 C6 1.400(5) . ?
C24 H24 0.9500 . ?
C24 C18 1.341(4) . ?
C24 C9 1.491(4) . ?
C19 C18 1.485(4) . ?
C19 C25 1.394(4) . ?
C19 C20 1.391(4) . ?
C1 C8 1.448(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.420(4) . ?
C8 C9 1.354(4) . ?
C8 C7 1.467(4) . ?
C9 C10 1.459(4) . ?
C26 C27 1.388(4) . ?
C26 C31 1.379(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C10 C15 1.408(5) . ?
C10 C11 1.409(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.387(4) . ?
C25 H25 0.9500 . ?
C25 C23 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C29 C30 1.386(5) . ?
C29 C28 1.392(5) . ?
C29 C32 1.511(5) . ?
C30 H30 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.368(5) . ?
C6 C5 1.388(5) . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.372(5) . ?
C11 C12 1.392(5) . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.374(6) . ?
C14 C13 1.388(6) . ?
C14 C16 1.479(6) . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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 C26 106.71(15) . . ?
C7 S2 C11 102.58(17) . . ?
C7 N1 C6 104.9(3) . . ?
C18 C24 H24 116.5 . . ?
C18 C24 C9 127.0(3) . . ?
C9 C24 H24 116.5 . . ?
C25 C19 C18 121.8(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 C25 118.2(3) . . ?
C2 C1 C8 134.9(3) . . ?
C2 C1 C6 119.6(3) . . ?
C6 C1 C8 105.5(3) . . ?
C24 C18 S1 116.6(2) . . ?
C24 C18 C19 121.9(3) . . ?
C19 C18 S1 121.1(2) . . ?
C1 C8 C7 102.8(3) . . ?
C9 C8 C1 132.8(3) . . ?
C9 C8 C7 124.4(3) . . ?
C8 C9 C24 119.2(3) . . ?
C8 C9 C10 122.2(3) . . ?
C10 C9 C24 118.4(3) . . ?
C27 C26 S1 115.5(2) . . ?
C31 C26 S1 125.1(3) . . ?
C31 C26 C27 119.1(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C15 C10 C9 120.4(3) . . ?
C15 C10 C11 116.9(3) . . ?
C11 C10 C9 122.6(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C31 H31 120.0 . . ?
C26 C31 C30 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C19 C25 H25 119.8 . . ?
C23 C25 C19 120.3(4) . . ?
C23 C25 H25 119.8 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
N1 C7 S2 122.1(3) . . ?
N1 C7 C8 114.4(3) . . ?
C8 C7 S2 123.5(3) . . ?
C30 C29 C28 117.2(3) . . ?
C30 C29 C32 122.3(3) . . ?
C28 C29 C32 120.5(3) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 C31 121.9(3) . . ?
C29 C30 H30 119.1 . . ?
C10 C15 H15 118.5 . . ?
C14 C15 C10 123.0(4) . . ?
C14 C15 H15 118.5 . . ?
N1 C6 C1 112.4(3) . . ?
C5 C6 N1 126.9(3) . . ?
C5 C6 C1 120.7(4) . . ?
C27 C28 C29 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C25 C23 H23 119.8 . . ?
C22 C23 C25 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
C10 C11 S2 124.7(3) . . ?
C12 C11 S2 115.3(3) . . ?
C12 C11 C10 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5 120.6 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 C16 121.3(4) . . ?
C13 C14 C16 119.9(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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 C26 C27 C28 -171.4(3) . . . . ?
S1 C26 C31 C30 171.4(3) . . . . ?
S2 C11 C12 C13 -178.2(3) . . . . ?
N1 C6 C5 C4 178.9(3) . . . . ?
C24 C9 C10 C15 -1.8(5) . . . . ?
C24 C9 C10 C11 175.4(3) . . . . ?
C19 C25 C23 C22 -0.3(5) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C1 C8 C9 C24 2.6(5) . . . . ?
C1 C8 C9 C10 177.0(3) . . . . ?
C1 C8 C7 S2 -178.9(2) . . . . ?
C1 C8 C7 N1 0.4(4) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1 C6 C5 C4 -0.5(5) . . . . ?
C18 S1 C26 C27 -171.1(2) . . . . ?
C18 S1 C26 C31 15.1(3) . . . . ?
C18 C24 C9 C8 -109.8(4) . . . . ?
C18 C24 C9 C10 75.6(4) . . . . ?
C18 C19 C25 C23 176.8(3) . . . . ?
C18 C19 C20 C21 -176.2(3) . . . . ?
C8 C1 C2 C3 -179.2(3) . . . . ?
C8 C1 C6 N1 0.8(4) . . . . ?
C8 C1 C6 C5 -179.7(3) . . . . ?
C8 C9 C10 C15 -176.2(3) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C24 C18 S1 13.4(4) . . . . ?
C9 C24 C18 C19 -174.1(3) . . . . ?
C9 C8 C7 S2 -0.6(5) . . . . ?
C9 C8 C7 N1 178.7(3) . . . . ?
C9 C10 C15 C14 178.7(3) . . . . ?
C9 C10 C11 S2 0.2(5) . . . . ?
C9 C10 C11 C12 -179.5(3) . . . . ?
C26 S1 C18 C24 -125.9(2) . . . . ?
C26 S1 C18 C19 61.6(3) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C26 C31 C30 C29 0.0(5) . . . . ?
C2 C1 C8 C9 0.1(7) . . . . ?
C2 C1 C8 C7 178.2(4) . . . . ?
C2 C1 C6 N1 -178.3(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C10 C15 C14 C13 0.2(6) . . . . ?
C10 C15 C14 C16 -178.8(3) . . . . ?
C10 C11 C12 C13 1.5(6) . . . . ?
C27 C26 C31 C30 -2.2(5) . . . . ?
C31 C26 C27 C28 2.8(5) . . . . ?
C25 C19 C18 S1 17.0(4) . . . . ?
C25 C19 C18 C24 -155.2(3) . . . . ?
C25 C19 C20 C21 2.4(5) . . . . ?
C25 C23 C22 C21 1.9(5) . . . . ?
C20 C19 C18 S1 -164.6(2) . . . . ?
C20 C19 C18 C24 23.3(4) . . . . ?
C20 C19 C25 C23 -1.8(5) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C7 S2 C11 C10 -1.2(4) . . . . ?
C7 S2 C11 C12 178.5(3) . . . . ?
C7 N1 C6 C1 -0.5(4) . . . . ?
C7 N1 C6 C5 -180.0(3) . . . . ?
C7 C8 C9 C24 -175.1(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C30 C29 C28 C27 -1.0(5) . . . . ?
C15 C10 C11 S2 177.5(3) . . . . ?
C15 C10 C11 C12 -2.2(5) . . . . ?
C15 C14 C13 C12 -1.0(6) . . . . ?
C6 N1 C7 S2 179.4(2) . . . . ?
C6 N1 C7 C8 0.1(4) . . . . ?
C6 C1 C8 C9 -178.8(3) . . . . ?
C6 C1 C8 C7 -0.7(3) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C6 C5 C4 C3 -0.9(6) . . . . ?
C28 C29 C30 C31 1.6(5) . . . . ?
C11 S2 C7 N1 -177.9(3) . . . . ?
C11 S2 C7 C8 1.4(3) . . . . ?
C11 C10 C15 C14 1.4(5) . . . . ?
C14 C13 C12 C11 0.2(6) . . . . ?
C32 C29 C30 C31 -176.7(3) . . . . ?
C32 C29 C28 C27 177.3(3) . . . . ?
C16 C14 C13 C12 178.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2286885'
loop_
_audit_author_name
_audit_author_address
'shichao yang'
;South China University of Technology
China
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 N2 S2'
_chemical_formula_sum            'C30 H18 N2 S2'
_chemical_formula_weight         470.58
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.1411(14)
_cell_length_b                   12.3676(7)
_cell_length_c                   19.5418(13)
_cell_angle_alpha                90
_cell_angle_beta                 116.600(2)
_cell_angle_gamma                90
_cell_volume                     4568.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    170
_cell_measurement_theta_max      23.918
_cell_measurement_theta_min      2.331
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0920 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.8699. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33882
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4761
_reflns_number_total             9268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_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     613
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1.9093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C47(H47), C54(H54), C35(H35), C21(H21), C5(H5), C30(H30), C2(H2),
 C51(H51), C4(H4), C28(H28), C29(H29), C15(H15), C26(H26), C53(H53), C24(H24),
 C3(H3), C42(H42), C45(H45), C22(H22), C27(H27), C60(H60), C56(H56), C52(H52),
 C34(H34), C23(H23), C12(H12), C58(H58), C14(H14), C59(H59), C13(H13), C44(H44),
  C43(H43), C33(H33), C32(H32), C57(H57)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S4 S 0.72222(5) 0.19449(8) 0.65343(5) 0.0370(2) Uani 1 1 d . . . . .
S1 S 0.77868(5) 1.04774(8) 0.84481(6) 0.0419(3) Uani 1 1 d . . . . .
S3 S 0.78947(6) 0.61217(8) 0.61339(6) 0.0486(3) Uani 1 1 d . . . . .
S2 S 0.68957(6) 0.64605(9) 0.85162(6) 0.0466(3) Uani 1 1 d . . . . .
N1 N 0.91993(16) 0.8970(2) 0.74684(16) 0.0383(8) Uani 1 1 d . . . . .
N2 N 0.61741(16) 0.6834(2) 0.70322(18) 0.0394(8) Uani 1 1 d . . . . .
N4 N 0.55920(16) 0.3612(2) 0.71310(16) 0.0367(8) Uani 1 1 d . . . . .
N3 N 0.86765(17) 0.5691(3) 0.7605(2) 0.0481(9) Uani 1 1 d . . . . .
C37 C 0.76104(19) 0.4737(3) 0.7101(2) 0.0318(9) Uani 1 1 d . . . . .
C48 C 0.65667(18) 0.2569(3) 0.67332(18) 0.0292(8) Uani 1 1 d . . . . .
C49 C 0.61132(18) 0.1948(3) 0.69453(18) 0.0291(8) Uani 1 1 d . . . . .
C7 C 0.72441(19) 0.7768(3) 0.7562(2) 0.0324(9) Uani 1 1 d . . . . .
C19 C 0.88321(18) 1.0571(3) 0.79373(18) 0.0298(8) Uani 1 1 d . . . . .
C46 C 0.65188(18) 0.3676(3) 0.67323(18) 0.0305(8) Uani 1 1 d . . . . .
C20 C 0.83740(18) 0.9912(3) 0.81159(18) 0.0309(9) Uani 1 1 d . . . . .
C16 C 0.83408(18) 0.8824(3) 0.79709(19) 0.0303(8) Uani 1 1 d . . . . .
C8 C 0.6748(2) 0.7027(3) 0.7656(2) 0.0356(9) Uani 1 1 d . . . . .
C17 C 0.92390(19) 1.0057(3) 0.76169(19) 0.0329(9) Uani 1 1 d . . . . .
C38 C 0.8088(2) 0.5493(3) 0.6987(2) 0.0386(10) Uani 1 1 d . . . . .
C6 C 0.68792(19) 0.8041(3) 0.6750(2) 0.0314(8) Uani 1 1 d . . . . .
C39 C 0.69744(19) 0.4425(3) 0.6538(2) 0.0338(9) Uani 1 1 d . . . . .
C50 C 0.56375(19) 0.2508(3) 0.71423(19) 0.0327(9) Uani 1 1 d . . . . .
C25 C 0.8326(2) 1.0771(3) 0.9428(2) 0.0347(9) Uani 1 1 d . . . . .
C36 C 0.80020(19) 0.4455(3) 0.7906(2) 0.0349(9) Uani 1 1 d . . . . .
C18 C 0.8769(2) 0.8403(3) 0.7648(2) 0.0384(10) Uani 1 1 d . . . . .
H18 H 0.874349 0.764736 0.755201 0.046 Uiso 1 1 calc R . . . .
C47 C 0.60167(19) 0.4150(3) 0.69302(19) 0.0354(9) Uani 1 1 d . . . . .
H47 H 0.598363 0.491607 0.691702 0.042 Uiso 1 1 calc R . . . .
C54 C 0.6115(2) 0.0798(3) 0.69661(19) 0.0377(9) Uani 1 1 d . . . . .
H54 H 0.642475 0.040318 0.682634 0.045 Uiso 1 1 calc R . . . .
C40 C 0.6698(2) 0.4834(3) 0.5759(2) 0.0363(9) Uani 1 1 d . . . . .
C35 C 0.78776(19) 0.3773(3) 0.8401(2) 0.0385(10) Uani 1 1 d . . . . .
H35 H 0.745269 0.336583 0.822552 0.046 Uiso 1 1 calc R . . . .
C9 C 0.7881(2) 0.8055(3) 0.8136(2) 0.0355(9) Uani 1 1 d . . . . .
C21 C 0.8910(2) 1.1703(3) 0.8065(2) 0.0394(10) Uani 1 1 d . . . . .
H21 H 0.863863 1.206776 0.827061 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7024(2) 0.8696(3) 0.6262(2) 0.0383(9) Uani 1 1 d . . . . .
H5 H 0.744474 0.911642 0.645075 0.046 Uiso 1 1 calc R . . . .
C1 C 0.6247(2) 0.7436(3) 0.6456(2) 0.0367(9) Uani 1 1 d . . . . .
C41 C 0.7066(2) 0.5590(3) 0.5533(2) 0.0406(10) Uani 1 1 d . . . . .
C55 C 0.6740(2) 0.1596(3) 0.5556(2) 0.0359(9) Uani 1 1 d . . . . .
C30 C 0.7964(2) 1.1125(3) 0.9830(2) 0.0419(10) Uani 1 1 d . . . . .
H30 H 0.746428 1.120305 0.957560 0.050 Uiso 1 1 calc R . . . .
C2 C 0.5777(2) 0.7460(3) 0.5688(2) 0.0453(11) Uani 1 1 d . . . . .
H2 H 0.535527 0.704222 0.549331 0.054 Uiso 1 1 calc R . . . .
C11 C 0.7752(2) 0.6890(3) 0.9124(2) 0.0392(10) Uani 1 1 d . . . . .
C10 C 0.8144(2) 0.7611(3) 0.8902(2) 0.0376(9) Uani 1 1 d . . . . .
C31 C 0.8628(2) 0.5055(3) 0.8178(2) 0.0431(10) Uani 1 1 d . . . . .
C51 C 0.5190(2) 0.1918(3) 0.7369(2) 0.0429(10) Uani 1 1 d . . . . .
H51 H 0.487092 0.229189 0.750708 0.051 Uiso 1 1 calc R . . . .
C4 C 0.6540(2) 0.8726(3) 0.5489(2) 0.0415(10) Uani 1 1 d . . . . .
H4 H 0.662871 0.918104 0.514930 0.050 Uiso 1 1 calc R . . . .
C28 C 0.9055(2) 1.1253(3) 1.0975(2) 0.0501(11) Uani 1 1 d . . . . .
H28 H 0.930537 1.141114 1.150595 0.060 Uiso 1 1 calc R . . . .
C29 C 0.8332(2) 1.1364(3) 1.0600(2) 0.0487(11) Uani 1 1 d . . . . .
H29 H 0.808275 1.160631 1.087276 0.058 Uiso 1 1 calc R . . . .
C15 C 0.8037(2) 0.6490(3) 0.9872(2) 0.0497(11) Uani 1 1 d . . . . .
H15 H 0.776508 0.601602 1.001686 0.060 Uiso 1 1 calc R . . . .
C26 C 0.9055(2) 1.0682(3) 0.9803(2) 0.0472(11) Uani 1 1 d . . . . .
H26 H 0.930966 1.046261 0.953153 0.057 Uiso 1 1 calc R . . . .
C53 C 0.5677(2) 0.0266(3) 0.7184(2) 0.0460(11) Uani 1 1 d . . . . .
H53 H 0.568368 -0.050153 0.719732 0.055 Uiso 1 1 calc R . . . .
C24 C 0.9711(2) 1.0673(3) 0.7448(2) 0.0453(10) Uani 1 1 d . . . . .
H24 H 0.998166 1.033085 0.723222 0.054 Uiso 1 1 calc R . . . .
C3 C 0.5935(2) 0.8106(3) 0.5211(2) 0.0473(11) Uani 1 1 d . . . . .
H3 H 0.562103 0.812365 0.467982 0.057 Uiso 1 1 calc R . . . .
C42 C 0.6781(3) 0.5962(3) 0.4777(2) 0.0554(12) Uani 1 1 d . . . . .
H42 H 0.703538 0.646856 0.463090 0.067 Uiso 1 1 calc R . . . .
C45 C 0.6035(2) 0.4478(3) 0.5197(2) 0.0484(11) Uani 1 1 d . . . . .
H45 H 0.577316 0.397030 0.533247 0.058 Uiso 1 1 calc R . . . .
C22 C 0.9373(2) 1.2267(3) 0.7892(2) 0.0462(11) Uani 1 1 d . . . . .
H22 H 0.941733 1.302541 0.797799 0.055 Uiso 1 1 calc R . . . .
C27 C 0.9409(2) 1.0912(4) 1.0576(2) 0.0544(12) Uani 1 1 d . . . . .
H27 H 0.990864 1.083287 1.083487 0.065 Uiso 1 1 calc R . . . .
C60 C 0.6014(2) 0.1499(3) 0.5175(2) 0.0532(12) Uani 1 1 d . . . . .
H60 H 0.573682 0.163721 0.543681 0.064 Uiso 1 1 calc R . . . .
C56 C 0.7142(2) 0.1375(3) 0.5177(2) 0.0521(12) Uani 1 1 d . . . . .
H56 H 0.764271 0.143026 0.543547 0.063 Uiso 1 1 calc R . . . .
C52 C 0.5213(2) 0.0824(3) 0.7391(2) 0.0486(11) Uani 1 1 d . . . . .
H52 H 0.491305 0.043320 0.754772 0.058 Uiso 1 1 calc R . . . .
C34 C 0.8391(2) 0.3704(3) 0.9158(2) 0.0510(11) Uani 1 1 d . . . . .
H34 H 0.831627 0.324442 0.950503 0.061 Uiso 1 1 calc R . . . .
C23 C 0.9784(2) 1.1756(3) 0.7592(2) 0.0501(11) Uani 1 1 d . . . . .
H23 H 1.011245 1.216165 0.748798 0.060 Uiso 1 1 calc R . . . .
C12 C 0.8832(2) 0.7867(3) 0.9461(2) 0.0512(11) Uani 1 1 d . . . . .
H12 H 0.911803 0.833165 0.932871 0.061 Uiso 1 1 calc R . . . .
C58 C 0.6077(3) 0.0998(4) 0.4031(3) 0.0633(14) Uani 1 1 d . . . . .
H58 H 0.584882 0.080603 0.350518 0.076 Uiso 1 1 calc R . . . .
C14 C 0.8709(3) 0.6778(4) 1.0399(2) 0.0579(13) Uani 1 1 d . . . . .
H14 H 0.889896 0.650032 1.090592 0.069 Uiso 1 1 calc R . . . .
C59 C 0.5689(3) 0.1201(4) 0.4410(2) 0.0642(14) Uani 1 1 d . . . . .
H59 H 0.518870 0.113916 0.414990 0.077 Uiso 1 1 calc R . . . .
C13 C 0.9100(3) 0.7461(4) 1.0194(2) 0.0594(13) Uani 1 1 d . . . . .
H13 H 0.956321 0.765909 1.056046 0.071 Uiso 1 1 calc R . . . .
C44 C 0.5759(3) 0.4852(4) 0.4457(2) 0.0621(13) Uani 1 1 d . . . . .
H44 H 0.531165 0.459885 0.408813 0.075 Uiso 1 1 calc R . . . .
C43 C 0.6130(3) 0.5594(4) 0.4246(3) 0.0638(13) Uani 1 1 d . . . . .
H43 H 0.593609 0.584954 0.373419 0.077 Uiso 1 1 calc R . . . .
C33 C 0.9008(2) 0.4295(4) 0.9410(3) 0.0665(14) Uani 1 1 d . . . . .
H33 H 0.935532 0.422793 0.992751 0.080 Uiso 1 1 calc R . . . .
C32 C 0.9132(2) 0.4981(4) 0.8929(3) 0.0669(14) Uani 1 1 d . . . . .
H32 H 0.955511 0.539389 0.911014 0.080 Uiso 1 1 calc R . . . .
C57 C 0.6802(3) 0.1071(4) 0.4411(3) 0.0683(15) Uani 1 1 d . . . . .
H57 H 0.707376 0.091192 0.414650 0.082 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S4 C48 1.775(4) . ?
S4 C55 1.770(4) . ?
S1 C20 1.781(4) . ?
S1 C25 1.774(4) . ?
S3 C38 1.714(4) . ?
S3 C41 1.743(4) . ?
S2 C8 1.715(4) . ?
S2 C11 1.745(4) . ?
N1 C17 1.370(4) . ?
N1 C18 1.314(4) . ?
N2 C8 1.300(4) . ?
N2 C1 1.414(5) . ?
N4 C50 1.368(4) . ?
N4 C47 1.311(4) . ?
N3 C38 1.312(5) . ?
N3 C31 1.409(5) . ?
C37 C38 1.465(5) . ?
C37 C39 1.357(5) . ?
C37 C36 1.455(5) . ?
C48 C49 1.428(5) . ?
C48 C46 1.373(5) . ?
C49 C50 1.409(5) . ?
C49 C54 1.422(5) . ?
C7 C8 1.466(5) . ?
C7 C6 1.461(5) . ?
C7 C9 1.358(5) . ?
C19 C20 1.423(5) . ?
C19 C17 1.421(5) . ?
C19 C21 1.418(5) . ?
C46 C39 1.502(5) . ?
C46 C47 1.409(5) . ?
C20 C16 1.371(5) . ?
C16 C18 1.415(5) . ?
C16 C9 1.495(5) . ?
C17 C24 1.407(5) . ?
C6 C5 1.386(5) . ?
C6 C1 1.411(5) . ?
C39 C40 1.456(5) . ?
C50 C51 1.415(5) . ?
C25 C30 1.389(5) . ?
C25 C26 1.383(5) . ?
C36 C35 1.393(5) . ?
C36 C31 1.399(5) . ?
C18 H18 0.9500 . ?
C47 H47 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.352(5) . ?
C40 C41 1.407(5) . ?
C40 C45 1.409(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.392(5) . ?
C9 C10 1.452(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.396(5) . ?
C1 C2 1.380(5) . ?
C41 C42 1.400(5) . ?
C55 C60 1.379(5) . ?
C55 C56 1.381(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C11 C10 1.411(5) . ?
C11 C15 1.398(5) . ?
C10 C12 1.409(5) . ?
C31 C32 1.376(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.355(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.377(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(6) . ?
C28 C27 1.368(5) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.376(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.398(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.362(5) . ?
C3 H3 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.377(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.374(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(6) . ?
C27 H27 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.387(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(6) . ?
C52 H52 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.380(6) . ?
C23 H23 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.378(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.351(6) . ?
C58 C57 1.375(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.363(6) . ?
C59 H59 0.9500 . ?
C13 H13 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.385(6) . ?
C43 H43 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.376(6) . ?
C32 H32 0.9500 . ?
C57 H57 0.9500 . ?

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
C55 S4 C48 102.36(17) . . ?
C25 S1 C20 104.98(17) . . ?
C38 S3 C41 102.33(19) . . ?
C8 S2 C11 102.77(19) . . ?
C18 N1 C17 116.8(3) . . ?
C8 N2 C1 105.2(3) . . ?
C47 N4 C50 117.3(3) . . ?
C38 N3 C31 104.6(3) . . ?
C39 C37 C38 123.9(3) . . ?
C39 C37 C36 133.3(4) . . ?
C36 C37 C38 102.8(3) . . ?
C49 C48 S4 121.4(3) . . ?
C46 C48 S4 119.9(3) . . ?
C46 C48 C49 118.6(3) . . ?
C50 C49 C48 117.9(3) . . ?
C50 C49 C54 118.5(3) . . ?
C54 C49 C48 123.6(3) . . ?
C6 C7 C8 102.8(3) . . ?
C9 C7 C8 124.1(3) . . ?
C9 C7 C6 133.1(4) . . ?
C17 C19 C20 117.7(3) . . ?
C21 C19 C20 124.1(3) . . ?
C21 C19 C17 118.2(3) . . ?
C48 C46 C39 124.0(3) . . ?
C48 C46 C47 118.6(3) . . ?
C47 C46 C39 117.4(3) . . ?
C19 C20 S1 121.8(3) . . ?
C16 C20 S1 118.7(3) . . ?
C16 C20 C19 119.3(3) . . ?
C20 C16 C18 118.0(3) . . ?
C20 C16 C9 123.9(3) . . ?
C18 C16 C9 118.1(3) . . ?
N2 C8 S2 121.9(3) . . ?
N2 C8 C7 114.6(3) . . ?
C7 C8 S2 123.5(3) . . ?
N1 C17 C19 122.7(3) . . ?
N1 C17 C24 117.7(3) . . ?
C24 C17 C19 119.6(3) . . ?
N3 C38 S3 121.7(3) . . ?
N3 C38 C37 114.4(3) . . ?
C37 C38 S3 123.9(3) . . ?
C5 C6 C7 135.3(3) . . ?
C5 C6 C1 119.5(3) . . ?
C1 C6 C7 105.2(3) . . ?
C37 C39 C46 119.1(3) . . ?
C37 C39 C40 122.4(4) . . ?
C40 C39 C46 118.4(3) . . ?
N4 C50 C49 122.7(3) . . ?
N4 C50 C51 117.9(3) . . ?
C49 C50 C51 119.4(3) . . ?
C30 C25 S1 115.1(3) . . ?
C26 C25 S1 125.5(3) . . ?
C26 C25 C30 119.4(3) . . ?
C35 C36 C37 134.7(3) . . ?
C35 C36 C31 119.9(3) . . ?
C31 C36 C37 105.5(3) . . ?
N1 C18 C16 125.5(3) . . ?
N1 C18 H18 117.3 . . ?
C16 C18 H18 117.3 . . ?
N4 C47 C46 124.9(3) . . ?
N4 C47 H47 117.5 . . ?
C46 C47 H47 117.5 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.1(4) . . ?
C53 C54 H54 119.9 . . ?
C41 C40 C39 122.7(3) . . ?
C41 C40 C45 117.3(3) . . ?
C45 C40 C39 120.0(4) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 C36 118.4(4) . . ?
C34 C35 H35 120.8 . . ?
C7 C9 C16 119.2(3) . . ?
C7 C9 C10 122.2(4) . . ?
C10 C9 C16 118.5(3) . . ?
C19 C21 H21 119.9 . . ?
C22 C21 C19 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C1 N2 112.1(3) . . ?
C2 C1 N2 126.5(4) . . ?
C2 C1 C6 121.3(4) . . ?
C40 C41 S3 124.7(3) . . ?
C42 C41 S3 114.5(3) . . ?
C42 C41 C40 120.8(4) . . ?
C60 C55 S4 124.6(3) . . ?
C60 C55 C56 119.7(4) . . ?
C56 C55 S4 115.6(3) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 119.9(4) . . ?
C29 C30 H30 120.0 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.9 . . ?
C10 C11 S2 123.8(3) . . ?
C15 C11 S2 115.7(3) . . ?
C15 C11 C10 120.4(4) . . ?
C11 C10 C9 123.3(3) . . ?
C12 C10 C9 120.0(4) . . ?
C12 C10 C11 116.7(4) . . ?
C36 C31 N3 112.8(3) . . ?
C32 C31 N3 126.0(4) . . ?
C32 C31 C36 121.2(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.8 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C11 C15 H15 119.7 . . ?
C14 C15 C11 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.2 . . ?
C54 C53 H53 119.3 . . ?
C54 C53 C52 121.3(4) . . ?
C52 C53 H53 119.3 . . ?
C17 C24 H24 119.6 . . ?
C23 C24 C17 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.4(4) . . ?
C44 C45 H45 119.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(4) . . ?
C23 C22 H22 119.3 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C55 C60 H60 120.0 . . ?
C55 C60 C59 120.0(4) . . ?
C59 C60 H60 120.0 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(4) . . ?
C57 C56 H56 120.5 . . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C10 C12 H12 119.2 . . ?
C13 C12 C10 121.7(4) . . ?
C13 C12 H12 119.2 . . ?
C59 C58 H58 120.1 . . ?
C59 C58 C57 119.7(4) . . ?
C57 C58 H58 120.1 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C60 C59 H59 119.6 . . ?
C58 C59 C60 120.7(5) . . ?
C58 C59 H59 119.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C43 C44 H44 119.8 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.4(4) . . ?
C32 C33 H33 119.3 . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 H32 120.8 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(4) . . ?
C58 C57 H57 119.6 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
