# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2411623'
loop_
_audit_author_name
_audit_author_address
'Zhou Zhou'
;State Key Laboratory of Luminescent Materials and Devices, South China University of Technology
China
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)

;
_audit_creation_date             2024-08-27
_chemical_formula_sum            'C12 H8 S2'
_chemical_formula_weight         216.300
_refine_ls_R_factor_all          0.038
_cell_length_a                   11.8295(7)
_cell_length_b                   6.0362(3)
_cell_length_c                   14.3214(9)
_cell_angle_alpha                90.000
_cell_angle_beta                 109.685(3)
_cell_angle_gamma                90.000
_cell_volume                     962.9(1)
_cell_formula_units_Z            4
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
S ? ?
C ? ?
H ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
S1 S 0.7664(0) 0.1265(1) 0.4222(0) 1.000 4 e ? d Uani 0.01806(16)
S2 S 0.6491(0) 0.5788(1) 0.4603(0) 1.000 4 e ? d Uani 0.01693(15)
C1 C 0.5985(2) 0.6574(3) 0.2618(2) 1.000 4 e ? d Uani 0.0178(4)
H1 H 0.5679 0.7960 0.2738 1.000 4 e ? calc Uiso 0.02100
C10 C 1.0353(2) 0.4086(3) 0.6443(2) 1.000 4 e ? d Uani 0.0196(4)
H10 H 1.1153 0.3723 0.6836 1.000 4 e ? calc Uiso 0.02400
C9 C 0.9854(2) 0.6076(4) 0.6596(2) 1.000 4 e ? d Uani 0.0206(5)
H9 H 1.0315 0.7074 0.7091 1.000 4 e ? calc Uiso 0.02500
C7 C 0.7999(2) 0.5133(3) 0.5309(2) 1.000 4 e ? d Uani 0.0167(4)
C5 C 0.7004(2) 0.3122(3) 0.3234(2) 1.000 4 e ? d Uani 0.0157(4)
C6 C 0.6504(2) 0.5117(3) 0.3403(2) 1.000 4 e ? d Uani 0.0153(4)
C12 C 0.8506(2) 0.3144(3) 0.5147(1) 1.000 4 e ? d Uani 0.0161(4)
C8 C 0.8681(2) 0.6614(3) 0.6027(2) 1.000 4 e ? d Uani 0.0188(4)
H8 H 0.8345 0.7986 0.6127 1.000 4 e ? calc Uiso 0.02300
C3 C 0.6402(2) 0.3999(4) 0.1492(2) 1.000 4 e ? d Uani 0.0208(5)
H3 H 0.6350 0.3605 0.0837 1.000 4 e ? calc Uiso 0.02500
C11 C 0.9687(2) 0.2627(3) 0.5718(2) 1.000 4 e ? d Uani 0.0179(4)
H11 H 1.0035 0.1274 0.5610 1.000 4 e ? calc Uiso 0.02100
C2 C 0.5918(2) 0.5999(3) 0.1664(2) 1.000 4 e ? d Uani 0.0207(5)
H2 H 0.5541 0.6969 0.1127 1.000 4 e ? calc Uiso 0.02500
C4 C 0.6960(2) 0.2578(3) 0.2275(2) 1.000 4 e ? d Uani 0.0191(4)
H4 H 0.7312 0.1238 0.2158 1.000 4 e ? calc Uiso 0.02300
Dummy ? 0.6462 0.4565 0.2448 ? 4 e ? d ? ?
Dummy1 ? 0.6916 0.3823 0.3866 ? 4 e ? d ? ?
Dummy2 ? 0.7665 0.3832 0.4820 ? 4 e ? d ? ?
Dummy3 ? 0.9180 0.4613 0.5873 ? 4 e ? d ? ?



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C5 . . 1.768(2) no
S1 C12 . . 1.773(2) no
S2 C7 . . 1.773(2) no
S2 C6 . . 1.770(2) no
C1 H1 . . 0.9500 no
C1 C6 . . 1.396(3) no
C1 C2 . . 1.386(3) no
C10 H10 . . 0.9500 no
C10 C9 . . 1.388(3) no
C10 C11 . . 1.387(3) no
C9 H9 . . 0.9500 no
C9 C8 . . 1.390(3) no
C7 C12 . . 1.396(3) no
C7 C8 . . 1.396(3) no
C5 C6 . . 1.398(3) no
C5 C4 . . 1.395(3) no
C12 C11 . . 1.396(3) no
C8 H8 . . 0.9500 no
C3 H3 . . 0.9500 no
C3 C2 . . 1.393(3) no
C3 C4 . . 1.389(3) no
C11 H11 . . 0.9500 no
C2 H2 . . 0.9500 no
C4 H4 . . 0.9500 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 S1 C12 . . . 100.26(9) no
C6 S2 C7 . . . 99.57(9) no
C6 C1 H1 . . . 120.00 no
C2 C1 H1 . . . 120.00 no
C2 C1 C6 . . . 119.98(19) no
C9 C10 H10 . . . 119.90 no
C11 C10 H10 . . . 119.90 no
C11 C10 C9 . . . 120.23(19) no
C10 C9 H9 . . . 119.90 no
C10 C9 C8 . . . 120.22(19) no
C8 C9 H9 . . . 119.90 no
C12 C7 S2 . . . 120.17(15) no
C12 C7 C8 . . . 119.97(18) no
C8 C7 S2 . . . 119.86(16) no
C6 C5 S1 . . . 120.37(15) no
C4 C5 S1 . . . 119.92(15) no
C4 C5 C6 . . . 119.71(18) no
C1 C6 S2 . . . 119.49(16) no
C1 C6 C5 . . . 119.98(19) no
C5 C6 S2 . . . 120.51(15) no
C7 C12 S1 . . . 120.65(15) no
C7 C12 C11 . . . 119.74(18) no
C11 C12 S1 . . . 119.61(15) no
C9 C8 C7 . . . 119.80(19) no
C9 C8 H8 . . . 120.10 no
C7 C8 H8 . . . 120.10 no
C2 C3 H3 . . . 119.90 no
C4 C3 H3 . . . 119.90 no
C4 C3 C2 . . . 120.3(2) no
C10 C11 C12 . . . 120.03(19) no
C10 C11 H11 . . . 120.00 no
C12 C11 H11 . . . 120.00 no
C1 C2 C3 . . . 120.06(19) no
C1 C2 H2 . . . 120.00 no
C3 C2 H2 . . . 120.00 no
C5 C4 H4 . . . 120.00 no
C3 C4 C5 . . . 119.93(19) no
C3 C4 H4 . . . 120.00 no
####################################################################### 
# 
# 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 2411625'
loop_
_audit_author_name
_audit_author_address
'Zhou Zhou'
;State Key Laboratory of Luminescent Materials and Devices, South China University of Technology
China
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 S2'
_chemical_formula_sum            'C26 H16 S2'
_chemical_formula_weight         392.51
_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'
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                   7.8218(5)
_cell_length_b                   8.1282(5)
_cell_length_c                   16.4591(10)
_cell_angle_alpha                84.174(2)
_cell_angle_beta                 77.024(2)
_cell_angle_gamma                63.829(2)
_cell_volume                     915.16(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5324
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.140
_cell_measurement_theta_min      2.792
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.8608.
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    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.156
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                3453
_reflns_number_total             4048
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.024
_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)+(0.0299P)²+0.5604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0899
_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), C13(H13), C10(H10), C25(H25), C7(H7), C16(H16), C22(H22), C12(H12),
 C17(H17), C4(H4), C5(H5), C11(H11), C2(H2), C24(H24), C3(H3), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.51864(6) 0.57301(6) 0.81916(3) 0.01324(11) Uani 1 1 d . . . . .
S2 S 0.78515(6) 0.50770(6) 0.95491(3) 0.01484(11) Uani 1 1 d . . . . .
C20 C 0.7199(2) 0.6288(2) 0.79622(11) 0.0114(3) Uani 1 1 d . . . . .
C15 C 0.7556(2) 0.7133(2) 0.71943(11) 0.0122(3) Uani 1 1 d . . . . .
C26 C 0.7227(2) 0.3354(2) 0.93280(11) 0.0129(3) Uani 1 1 d . . . . .
C1 C 0.4021(2) 0.8412(2) 0.53121(11) 0.0123(3) Uani 1 1 d . . . . .
C9 C 0.4335(2) 0.8999(2) 0.67141(11) 0.0119(3) Uani 1 1 d . . . . .
C21 C 0.6126(2) 0.3617(2) 0.87260(11) 0.0127(3) Uani 1 1 d . . . . .
C18 C 0.9983(2) 0.6362(2) 0.83423(11) 0.0140(4) Uani 1 1 d . . . . .
H18 H 1.083058 0.606500 0.872198 0.017 Uiso 1 1 calc R U . . .
C19 C 0.8399(2) 0.5929(2) 0.85367(11) 0.0124(3) Uani 1 1 d . . . . .
C13 C 0.1311(2) 1.0890(2) 0.62497(11) 0.0148(4) Uani 1 1 d . . . . .
H13 H 0.054690 1.122509 0.583384 0.018 Uiso 1 1 calc R U . . .
C10 C 0.3522(2) 0.9997(2) 0.74673(11) 0.0149(4) Uani 1 1 d . . . . .
H10 H 0.427835 0.971400 0.788354 0.018 Uiso 1 1 calc R U . . .
C14 C 0.3206(2) 0.9440(2) 0.60879(11) 0.0123(3) Uani 1 1 d . . . . .
C25 C 0.7803(2) 0.1724(2) 0.97846(11) 0.0165(4) Uani 1 1 d . . . . .
H25 H 0.855099 0.154142 1.019532 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5932(2) 0.6974(2) 0.51978(11) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.7035(2) 0.6603(2) 0.58337(11) 0.0140(3) Uani 1 1 d . . . . .
H7 H 0.832591 0.565815 0.574399 0.017 Uiso 1 1 calc R U . . .
C16 C 0.9112(2) 0.7610(2) 0.70285(11) 0.0140(3) Uani 1 1 d . . . . .
H16 H 0.935060 0.820898 0.651876 0.017 Uiso 1 1 calc R U . . .
C22 C 0.5652(2) 0.2230(2) 0.85658(11) 0.0155(4) Uani 1 1 d . . . . .
H22 H 0.494490 0.238728 0.814167 0.019 Uiso 1 1 calc R U . . .
C12 C 0.0547(2) 1.1828(2) 0.69908(11) 0.0163(4) Uani 1 1 d . . . . .
H12 H -0.073531 1.278682 0.708372 0.020 Uiso 1 1 calc R U . . .
C17 C 1.0318(2) 0.7226(2) 0.75955(11) 0.0146(4) Uani 1 1 d . . . . .
H17 H 1.137275 0.755593 0.746994 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5675(3) 0.6301(2) 0.38379(11) 0.0180(4) Uani 1 1 d . . . . .
H4 H 0.622124 0.558470 0.334425 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6719(2) 0.5934(2) 0.44553(11) 0.0157(4) Uani 1 1 d . . . . .
H5 H 0.799291 0.496276 0.438258 0.019 Uiso 1 1 calc R U . . .
C8 C 0.6306(2) 0.7553(2) 0.65636(11) 0.0124(3) Uani 1 1 d . . . . .
C11 C 0.1654(3) 1.1372(2) 0.76108(11) 0.0166(4) Uani 1 1 d . . . . .
H11 H 0.112002 1.200851 0.812673 0.020 Uiso 1 1 calc R U . . .
C2 C 0.2991(2) 0.8766(2) 0.46596(11) 0.0153(4) Uani 1 1 d . . . . .
H2 H 0.171592 0.973322 0.471980 0.018 Uiso 1 1 calc R U . . .
C24 C 0.7286(3) 0.0374(2) 0.96407(12) 0.0195(4) Uani 1 1 d . . . . .
H24 H 0.766018 -0.072496 0.995958 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3796(3) 0.7742(2) 0.39407(11) 0.0178(4) Uani 1 1 d . . . . .
H3 H 0.307597 0.801200 0.351148 0.021 Uiso 1 1 calc R U . . .
C23 C 0.6219(3) 0.0621(2) 0.90299(12) 0.0193(4) Uani 1 1 d . . . . .
H23 H 0.587673 -0.031461 0.892980 0.023 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 C20 1.7759(17) . ?
S1 C21 1.7704(17) . ?
S2 C26 1.7660(17) . ?
S2 C19 1.7739(18) . ?
C20 C15 1.408(2) . ?
C20 C19 1.401(2) . ?
C15 C16 1.397(2) . ?
C15 C8 1.496(2) . ?
C26 C21 1.395(2) . ?
C26 C25 1.395(2) . ?
C1 C14 1.455(2) . ?
C1 C6 1.419(2) . ?
C1 C2 1.416(2) . ?
C9 C10 1.412(2) . ?
C9 C14 1.423(2) . ?
C9 C8 1.452(2) . ?
C21 C22 1.397(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(2) . ?
C18 C17 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(2) . ?
C13 C12 1.373(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(3) . ?
C6 C7 1.430(2) . ?
C6 C5 1.414(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.402(2) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.372(2) . ?
C4 C3 1.404(2) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.376(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(3) . ?
C3 H3 0.9500 . ?
C23 H23 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
C21 S1 C20 101.82(8) . . ?
C26 S2 C19 101.55(8) . . ?
C15 C20 S1 118.84(12) . . ?
C19 C20 S1 121.05(13) . . ?
C19 C20 C15 120.10(15) . . ?
C20 C15 C8 121.98(15) . . ?
C16 C15 C20 118.42(15) . . ?
C16 C15 C8 119.59(15) . . ?
C21 C26 S2 121.29(13) . . ?
C25 C26 S2 118.95(13) . . ?
C25 C26 C21 119.74(16) . . ?
C6 C1 C14 119.06(15) . . ?
C2 C1 C14 123.13(15) . . ?
C2 C1 C6 117.81(15) . . ?
C10 C9 C14 119.19(14) . . ?
C10 C9 C8 121.23(15) . . ?
C14 C9 C8 119.57(15) . . ?
C26 C21 S1 121.54(13) . . ?
C26 C21 C22 119.99(15) . . ?
C22 C21 S1 118.37(13) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.90(15) . . ?
C20 C19 S2 121.23(13) . . ?
C18 C19 S2 118.39(13) . . ?
C18 C19 C20 120.21(16) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.86(16) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.35(16) . . ?
C11 C10 H10 119.3 . . ?
C9 C14 C1 119.72(14) . . ?
C13 C14 C1 122.46(15) . . ?
C13 C14 C9 117.82(15) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.14(16) . . ?
C24 C25 H25 119.9 . . ?
C1 C6 C7 119.49(15) . . ?
C5 C6 C1 119.52(15) . . ?
C5 C6 C7 120.99(15) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.47(15) . . ?
C8 C7 H7 118.8 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.27(16) . . ?
C17 C16 H16 119.4 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.65(16) . . ?
C23 C22 H22 120.2 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.14(15) . . ?
C11 C12 H12 119.9 . . ?
C18 C17 C16 120.02(16) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.57(16) . . ?
C3 C4 H4 120.2 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.23(16) . . ?
C4 C5 H5 119.4 . . ?
C9 C8 C15 120.46(15) . . ?
C7 C8 C15 119.86(15) . . ?
C7 C8 C9 119.65(15) . . ?
C10 C11 C12 119.62(16) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.52(16) . . ?
C3 C2 H2 119.2 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.15(17) . . ?
C23 C24 H24 119.9 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.35(16) . . ?
C2 C3 H3 119.8 . . ?
C22 C23 C24 120.29(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2411624'
loop_
_audit_author_name
_audit_author_address
'Zhou Zhou'
;State Key Laboratory of Luminescent Materials and Devices, South China University of Technology
China
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 S2'
_chemical_formula_sum            'C18 H12 S2'
_chemical_formula_weight         292.40
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4034(5)
_cell_length_b                   11.4007(4)
_cell_length_c                   21.3464(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.826(2)
_cell_angle_gamma                90
_cell_volume                     2749.33(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.6415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45673
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.538
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                5089
_reflns_number_total             6318
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.024
_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)+(0.0350P)²+1.2850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0901
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35)
;
_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 0.74877(4) 0.39514(4) 0.36702(2) 0.01693(10) Uani 1 1 d . . . . .
S2 S 0.52160(3) 0.36784(3) 0.43871(2) 0.01340(10) Uani 1 1 d . . . . .
C1 C 0.27747(15) 0.50661(14) 0.42166(8) 0.0156(3) Uani 1 1 d . . . . .
H1 H 0.346500 0.536063 0.446645 0.019 Uiso 1 1 calc R U . . .
C2 C 0.17076(16) 0.50648(15) 0.44586(8) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.167165 0.535757 0.487224 0.023 Uiso 1 1 calc R U . . .
C3 C 0.06892(15) 0.46372(15) 0.40994(9) 0.0208(4) Uani 1 1 d . . . . .
H3 H -0.004337 0.464069 0.426471 0.025 Uiso 1 1 calc R U . . .
C4 C 0.07523(15) 0.42041(15) 0.34958(9) 0.0207(4) Uani 1 1 d . . . . .
H4 H 0.006030 0.390556 0.324914 0.025 Uiso 1 1 calc R U . . .
C5 C 0.18157(14) 0.42053(14) 0.32522(8) 0.0166(3) Uani 1 1 d . . . . .
H5 H 0.184743 0.390909 0.283885 0.020 Uiso 1 1 calc R U . . .
C6 C 0.28480(14) 0.46395(13) 0.36094(8) 0.0136(3) Uani 1 1 d . . . . .
C7 C 0.39640(14) 0.47128(14) 0.33222(7) 0.0130(3) Uani 1 1 d . . . . .
C8 C 0.39168(15) 0.52186(14) 0.27216(8) 0.0156(3) Uani 1 1 d . . . . .
H8 H 0.318033 0.550522 0.251727 0.019 Uiso 1 1 calc R U . . .
C9 C 0.49045(15) 0.53144(14) 0.24166(8) 0.0175(3) Uani 1 1 d . . . . .
H9 H 0.484487 0.567046 0.201112 0.021 Uiso 1 1 calc R U . . .
C10 C 0.59823(15) 0.48899(14) 0.27037(8) 0.0162(3) Uani 1 1 d . . . . .
H10 H 0.665853 0.492417 0.248895 0.019 Uiso 1 1 calc R U . . .
C11 C 0.60709(14) 0.44125(14) 0.33085(8) 0.0140(3) Uani 1 1 d . . . . .
C12 C 0.50719(14) 0.43165(13) 0.36209(7) 0.0121(3) Uani 1 1 d . . . . .
C13 C 0.61507(14) 0.24641(14) 0.42970(7) 0.0140(3) Uani 1 1 d . . . . .
C14 C 0.58965(15) 0.13837(15) 0.45576(8) 0.0174(4) Uani 1 1 d . . . . .
H14 H 0.522299 0.130153 0.477145 0.021 Uiso 1 1 calc R U . . .
C15 C 0.66351(16) 0.04309(15) 0.45018(8) 0.0212(4) Uani 1 1 d . . . . .
H15 H 0.647073 -0.030070 0.468439 0.025 Uiso 1 1 calc R U . . .
C16 C 0.76133(16) 0.05384(16) 0.41811(8) 0.0215(4) Uani 1 1 d . . . . .
H16 H 0.810996 -0.011889 0.414154 0.026 Uiso 1 1 calc R U . . .
C17 C 0.78607(15) 0.16090(15) 0.39192(8) 0.0185(4) Uani 1 1 d . . . . .
H17 H 0.852348 0.168256 0.369632 0.022 Uiso 1 1 calc R U . . .
C18 C 0.71381(14) 0.25784(14) 0.39823(8) 0.0148(3) Uani 1 1 d . . . . .
S3 S 0.24697(3) 0.28877(4) 0.14693(2) 0.01541(10) Uani 1 1 d . . . . .
S4 S 0.47244(4) 0.32520(3) 0.07530(2) 0.01374(10) Uani 1 1 d . . . . .
C19 C 0.81302(14) 0.28077(14) 0.18744(8) 0.0160(3) Uani 1 1 d . . . . .
H19 H 0.808472 0.309275 0.228859 0.019 Uiso 1 1 calc R U . . .
C20 C 0.91944(15) 0.28632(15) 0.16313(8) 0.0191(4) Uani 1 1 d . . . . .
H20 H 0.987086 0.319265 0.187782 0.023 Uiso 1 1 calc R U . . .
C21 C 0.92779(15) 0.24396(15) 0.10286(8) 0.0194(4) Uani 1 1 d . . . . .
H21 H 1.001245 0.246644 0.086579 0.023 Uiso 1 1 calc R U . . .
C22 C 0.82801(15) 0.19756(15) 0.06645(8) 0.0173(4) Uani 1 1 d . . . . .
H22 H 0.833097 0.169323 0.025036 0.021 Uiso 1 1 calc R U . . .
C23 C 0.72118(15) 0.19251(14) 0.09058(8) 0.0148(3) Uani 1 1 d . . . . .
H23 H 0.653457 0.160818 0.065413 0.018 Uiso 1 1 calc R U . . .
C24 C 0.71180(14) 0.23347(14) 0.15151(8) 0.0130(3) Uani 1 1 d . . . . .
C25 C 0.60108(14) 0.22070(14) 0.18063(7) 0.0126(3) Uani 1 1 d . . . . .
C26 C 0.60832(14) 0.16954(14) 0.24039(8) 0.0145(3) Uani 1 1 d . . . . .
H26 H 0.682688 0.141419 0.260147 0.017 Uiso 1 1 calc R U . . .
C27 C 0.51017(15) 0.15853(14) 0.27181(8) 0.0153(3) Uani 1 1 d . . . . .
H27 H 0.517666 0.123484 0.312535 0.018 Uiso 1 1 calc R U . . .
C28 C 0.40113(15) 0.19890(14) 0.24348(8) 0.0147(3) Uani 1 1 d . . . . .
H28 H 0.334090 0.194272 0.265351 0.018 Uiso 1 1 calc R U . . .
C29 C 0.39011(14) 0.24628(13) 0.18287(8) 0.0123(3) Uani 1 1 d . . . . .
C30 C 0.48904(14) 0.25831(13) 0.15125(7) 0.0115(3) Uani 1 1 d . . . . .
C31 C 0.37816(14) 0.44427(14) 0.08717(7) 0.0134(3) Uani 1 1 d . . . . .
C32 C 0.40301(15) 0.55545(14) 0.06474(8) 0.0158(3) Uani 1 1 d . . . . .
H32 H 0.472299 0.567425 0.045389 0.019 Uiso 1 1 calc R U . . .
C33 C 0.32668(16) 0.64845(15) 0.07066(8) 0.0198(4) Uani 1 1 d . . . . .
H33 H 0.343340 0.723662 0.054866 0.024 Uiso 1 1 calc R U . . .
C34 C 0.22605(16) 0.63178(15) 0.09960(8) 0.0200(4) Uani 1 1 d . . . . .
H34 H 0.173372 0.695285 0.103048 0.024 Uiso 1 1 calc R U . . .
C35 C 0.20230(15) 0.52204(15) 0.12357(8) 0.0175(3) Uani 1 1 d . . . . .
H35 H 0.134437 0.511108 0.144264 0.021 Uiso 1 1 calc R U . . .
C36 C 0.27826(14) 0.42809(14) 0.11719(7) 0.0138(3) Uani 1 1 d . . . . .


_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 C11 1.7729(16) . ?
S1 C18 1.7679(17) . ?
S2 C12 1.7771(16) . ?
S2 C13 1.7735(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(2) . ?
C1 C6 1.398(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(2) . ?
C6 C7 1.488(2) . ?
C7 C8 1.400(2) . ?
C7 C12 1.410(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
C11 C12 1.400(2) . ?
C13 C14 1.398(2) . ?
C13 C18 1.394(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(2) . ?
S3 C29 1.7739(16) . ?
S3 C36 1.7650(17) . ?
S4 C30 1.7783(16) . ?
S4 C31 1.7712(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(2) . ?
C19 C24 1.404(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(2) . ?
C24 C25 1.488(2) . ?
C25 C26 1.395(2) . ?
C25 C30 1.411(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(2) . ?
C29 C30 1.398(2) . ?
C31 C32 1.397(2) . ?
C31 C36 1.393(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(2) . ?

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 C11 100.82(8) . . ?
C13 S2 C12 101.62(8) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.80(15) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.34(16) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.39(17) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.44(16) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.66(16) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.37(16) . . ?
C1 C6 C7 121.67(14) . . ?
C5 C6 C7 119.83(15) . . ?
C8 C7 C6 118.16(14) . . ?
C8 C7 C12 117.80(15) . . ?
C12 C7 C6 124.04(14) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.18(15) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.74(15) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.69(16) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 S1 117.81(13) . . ?
C10 C11 C12 120.74(15) . . ?
C12 C11 S1 121.44(12) . . ?
C7 C12 S2 120.82(12) . . ?
C11 C12 S2 119.41(12) . . ?
C11 C12 C7 119.78(14) . . ?
C14 C13 S2 118.97(13) . . ?
C18 C13 S2 121.08(12) . . ?
C18 C13 C14 119.94(15) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.58(17) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.60(16) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.77(16) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.17(17) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 S1 120.19(12) . . ?
C13 C18 C17 119.92(15) . . ?
C17 C18 S1 119.89(13) . . ?
C36 S3 C29 100.49(7) . . ?
C31 S4 C30 100.93(7) . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C24 120.68(16) . . ?
C24 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.34(16) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.68(16) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.07(16) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.89(15) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C25 119.38(15) . . ?
C23 C24 C19 118.34(15) . . ?
C23 C24 C25 122.14(14) . . ?
C26 C25 C24 118.35(14) . . ?
C26 C25 C30 118.08(15) . . ?
C30 C25 C24 123.56(14) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 121.94(15) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.63(15) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.79(15) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 S3 117.99(12) . . ?
C28 C29 C30 120.68(14) . . ?
C30 C29 S3 121.33(12) . . ?
C25 C30 S4 120.86(12) . . ?
C29 C30 S4 119.31(12) . . ?
C29 C30 C25 119.79(14) . . ?
C32 C31 S4 119.39(13) . . ?
C36 C31 S4 120.97(12) . . ?
C36 C31 C32 119.62(15) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.17(16) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.16(16) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.03(16) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.95(16) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 S3 120.17(12) . . ?
C31 C36 C35 120.03(15) . . ?
C35 C36 S3 119.79(13) . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2411637'
loop_
_audit_author_name
_audit_author_address
'Zhou Zhou'
;State Key Laboratory of Luminescent Materials and Devices, South China University of Technology
China
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C22 H14 S2)'
_chemical_formula_sum            'C22 H14 S2'
_chemical_formula_weight         342.45
_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 0.0181 0.0091 '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'
S S 0.3331 0.5567 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.081(3)
_cell_length_b                   11.1282(17)
_cell_length_c                   29.075(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.588(7)
_cell_angle_gamma                90
_cell_volume                     6494.8(17)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8076
_cell_measurement_temperature    197.00
_cell_measurement_theta_max      68.291
_cell_measurement_theta_min      4.252
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1527 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.5938.
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    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            51185
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.271
_diffrn_reflns_theta_min         2.640
_diffrn_ambient_temperature      197.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.11
_diffrn_source_power             0.05550000000000001
_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                11290
_reflns_number_total             11770
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         11770
_refine_ls_number_restraints     517
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.089
_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)+8.0034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S1-C22 \\sim S1-C22A
 with sigma of 0.02
 C17-C22 \\sim C17-C22A
 with sigma of 0.02
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 C22-C17A \\sim C22A-C17A
 with sigma of 0.02
 C22-C21A \\sim C22A-C21A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3 \\sim C3A \\sim C4 \\sim C4A \\sim C5
\\sim C5A \\sim C6 \\sim C6A \\sim C7 \\sim C7A \\sim C8 \\sim C8A \\sim C9
\\sim C9A \\sim C10 \\sim C10A \\sim C11 \\sim C11A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C17A \\sim C18A \\sim C19A
\\sim C20A \\sim C21A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S2A) = Uanis(S2)
Uanis(C12A) = Uanis(C12)
Uanis(C22A) = Uanis(C22)
Uanis(C16A) = Uanis(C16)
4. Others
 Sof(S2A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(H13A)=Sof(C21A)=Sof(H21A)=
 Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=
 Sof(C22A)=Sof(C16A)=1-FVAR(1)
 Sof(S2)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(H13)=Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18)=
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2), C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A),
 C6(H6), C6A(H6A), C7(H7), C7A(H7A), C8(H8), C8A(H8A), C12(H12), C12A(H12A),
 C13(H13), C13(H13A), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C34(H34),
  C35(H35), C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
 C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C56(H56), C57(H57),
  C58(H58), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
 C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C78(H78), C79(H79), C80(H80),
  C84(H84), C85(H85), C86(H86), C87(H87), C21A(H21A), C20A(H20A), C19A(H19A),
 C18A(H18A)
5.b Fitted hexagon refined as free rotating group:
 C21A(C20A,C19A,C18A,C17A,C22A)
;
_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 0.42679(3) 0.52879(5) 0.57557(2) 0.02406(13) Uani 1 1 d D . . . .
S2A S 0.42548(18) 0.2924(3) 0.64091(11) 0.0201(2) Uani 0.249(2) 1 d . . P A 2
C1A C 0.5650(8) 0.0355(13) 0.5957(6) 0.025(2) Uani 0.249(2) 1 d . U P A 2
H1A H 0.570443 0.104680 0.577052 0.030 Uiso 0.249(2) 1 calc R U P A 2
C2A C 0.6199(18) -0.021(4) 0.6135(17) 0.028(3) Uani 0.249(2) 1 d . U P A 2
H2A H 0.662873 0.010082 0.607693 0.033 Uiso 0.249(2) 1 calc R U P A 2
C3A C 0.6139(6) -0.1261(9) 0.6406(3) 0.0280(18) Uani 0.249(2) 1 d . U P A 2
H3A H 0.652630 -0.164465 0.653093 0.034 Uiso 0.249(2) 1 calc R U P A 2
C4A C 0.5518(5) -0.1724(10) 0.6487(3) 0.0256(17) Uani 0.249(2) 1 d . U P A 2
H4A H 0.548703 -0.245759 0.665200 0.031 Uiso 0.249(2) 1 calc R U P A 2
C5A C 0.4917(18) -0.114(4) 0.6332(16) 0.023(2) Uani 0.249(2) 1 d . U P A 2
C6A C 0.4290(6) -0.1596(10) 0.6408(4) 0.0227(17) Uani 0.249(2) 1 d . U P A 2
H6A H 0.425561 -0.233275 0.657120 0.027 Uiso 0.249(2) 1 calc R U P A 2
C7A C 0.3732(10) -0.1052(16) 0.6265(8) 0.026(2) Uani 0.249(2) 1 d . U P A 2
H7A H 0.330639 -0.136634 0.633494 0.031 Uiso 0.249(2) 1 calc R U P A 2
C8A C 0.3802(7) 0.0104(16) 0.5981(5) 0.023(2) Uani 0.249(2) 1 d . U P A 2
H8A H 0.341494 0.052084 0.587331 0.028 Uiso 0.249(2) 1 calc R U P A 2
C9A C 0.4422(4) 0.0534(8) 0.5882(3) 0.0191(15) Uani 0.249(2) 1 d . U P A 2
C10A C 0.5002(6) -0.0060(11) 0.6042(4) 0.0200(17) Uani 0.249(2) 1 d . U P A 2
C11A C 0.4469(5) 0.1674(8) 0.5606(3) 0.0176(16) Uani 0.249(2) 1 d . U P A 2
C12A C 0.4570(5) 0.1591(9) 0.5133(3) 0.0221(6) Uani 0.249(2) 1 d . . P A 2
H12A H 0.457418 0.082042 0.499246 0.027 Uiso 0.249(2) 1 calc R U P A 2
C13 C 0.46762(13) 0.2704(2) 0.48336(8) 0.0296(5) Uani 1 1 d . . . . .
H13A H 0.485300 0.265822 0.453441 0.036 Uiso 0.249(2) 1 calc R U P A 2
C14 C 0.44957(11) 0.3778(2) 0.50312(8) 0.0229(5) Uani 1 1 d . . . . .
H14 H 0.439488 0.445227 0.484120 0.028 Uiso 1 1 calc R U . . .
C15 C 0.44601(11) 0.3882(2) 0.55067(8) 0.0221(5) Uani 1 1 d . . . . .
S3 S 0.77554(3) 0.18437(5) 0.60381(2) 0.02003(12) Uani 1 1 d . . . . .
S4 S 0.79177(3) -0.05346(5) 0.66414(2) 0.02091(12) Uani 1 1 d . . . . .
C23 C 0.82208(11) 0.4512(2) 0.65373(7) 0.0214(4) Uani 1 1 d . . . . .
H23 H 0.833360 0.379596 0.669957 0.026 Uiso 1 1 calc R U . . .
C24 C 0.87132(12) 0.5301(2) 0.64241(8) 0.0272(5) Uani 1 1 d . . . . .
H24 H 0.916334 0.512452 0.650744 0.033 Uiso 1 1 calc R U . . .
C25 C 0.85596(14) 0.6375(2) 0.61852(8) 0.0311(6) Uani 1 1 d . . . . .
H25 H 0.890579 0.691162 0.610581 0.037 Uiso 1 1 calc R U . . .
C26 C 0.79139(14) 0.6640(2) 0.60684(8) 0.0306(6) Uani 1 1 d . . . . .
H26 H 0.781341 0.736795 0.591074 0.037 Uiso 1 1 calc R U . . .
C27 C 0.73905(12) 0.5845(2) 0.61787(7) 0.0248(5) Uani 1 1 d . . . . .
C28 C 0.67175(13) 0.6098(2) 0.60507(8) 0.0299(5) Uani 1 1 d . . . . .
H28 H 0.661088 0.682970 0.589745 0.036 Uiso 1 1 calc R U . . .
C29 C 0.62232(12) 0.5306(2) 0.61445(8) 0.0296(5) Uani 1 1 d . . . . .
H29 H 0.577593 0.548531 0.605414 0.036 Uiso 1 1 calc R U . . .
C30 C 0.63720(11) 0.4217(2) 0.63757(7) 0.0241(5) Uani 1 1 d . . . . .
H30 H 0.602281 0.366849 0.643688 0.029 Uiso 1 1 calc R U . . .
C31 C 0.70146(11) 0.39383(19) 0.65135(7) 0.0191(4) Uani 1 1 d . . . . .
C32 C 0.75428(11) 0.47495(19) 0.64150(7) 0.0195(4) Uani 1 1 d . . . . .
C33 C 0.71332(10) 0.28109(19) 0.67854(7) 0.0189(4) Uani 1 1 d . . . . .
C34 C 0.68929(10) 0.2737(2) 0.72315(7) 0.0208(4) Uani 1 1 d . . . . .
H34 H 0.666699 0.340633 0.735642 0.025 Uiso 1 1 calc R U . . .
C35 C 0.69770(11) 0.1708(2) 0.74952(7) 0.0230(5) Uani 1 1 d . . . . .
H35 H 0.681620 0.168301 0.779927 0.028 Uiso 1 1 calc R U . . .
C36 C 0.72953(11) 0.0717(2) 0.73159(7) 0.0222(5) Uani 1 1 d . . . . .
H36 H 0.735078 0.000954 0.749594 0.027 Uiso 1 1 calc R U . . .
C37 C 0.75335(10) 0.07579(19) 0.68720(7) 0.0200(4) Uani 1 1 d . . . . .
C38 C 0.74591(10) 0.18032(19) 0.66065(7) 0.0184(4) Uani 1 1 d . . . . .
C39 C 0.85523(11) 0.11929(19) 0.61371(7) 0.0186(4) Uani 1 1 d . . . . .
C40 C 0.91122(11) 0.17309(19) 0.59501(7) 0.0213(4) Uani 1 1 d . . . . .
H40 H 0.907041 0.246857 0.578737 0.026 Uiso 1 1 calc R U . . .
C41 C 0.97311(11) 0.1180(2) 0.60035(7) 0.0233(5) Uani 1 1 d . . . . .
H41 H 1.011160 0.153398 0.587154 0.028 Uiso 1 1 calc R U . . .
C42 C 0.97948(11) 0.0111(2) 0.62501(7) 0.0230(5) Uani 1 1 d . . . . .
H42 H 1.021700 -0.027001 0.628188 0.028 Uiso 1 1 calc R U . . .
C43 C 0.92416(11) -0.03986(19) 0.64491(7) 0.0214(4) Uani 1 1 d . . . . .
H43 H 0.928776 -0.111470 0.662498 0.026 Uiso 1 1 calc R U . . .
C44 C 0.86218(11) 0.01371(19) 0.63915(7) 0.0194(4) Uani 1 1 d . . . . .
S5 S 1.08351(3) 0.27091(5) 0.70744(2) 0.02332(12) Uani 1 1 d . . . . .
S6 S 1.09110(3) 0.02863(5) 0.76519(2) 0.02008(12) Uani 1 1 d . . . . .
C45 C 1.03185(11) -0.21849(19) 0.71759(7) 0.0199(4) Uani 1 1 d . . . . .
H45 H 1.024390 -0.143965 0.702360 0.024 Uiso 1 1 calc R U . . .
C46 C 0.97850(11) -0.2851(2) 0.73095(8) 0.0258(5) Uani 1 1 d . . . . .
H46 H 0.934601 -0.256456 0.724708 0.031 Uiso 1 1 calc R U . . .
C47 C 0.98787(12) -0.3955(2) 0.75386(8) 0.0286(5) Uani 1 1 d . . . . .
H47 H 0.950515 -0.440101 0.763681 0.034 Uiso 1 1 calc R U . . .
C48 C 1.05060(12) -0.4381(2) 0.76187(8) 0.0270(5) Uani 1 1 d . . . . .
H48 H 1.056592 -0.513216 0.776968 0.032 Uiso 1 1 calc R U . . .
C49 C 1.10755(11) -0.3721(2) 0.74803(7) 0.0225(5) Uani 1 1 d . . . . .
C50 C 1.17275(12) -0.4166(2) 0.75568(8) 0.0279(5) Uani 1 1 d . . . . .
H50 H 1.179260 -0.492269 0.770214 0.033 Uiso 1 1 calc R U . . .
C51 C 1.22668(12) -0.3513(2) 0.74230(8) 0.0293(5) Uani 1 1 d . . . . .
H51 H 1.270393 -0.382122 0.747365 0.035 Uiso 1 1 calc R U . . .
C52 C 1.21740(11) -0.2384(2) 0.72101(7) 0.0240(5) Uani 1 1 d . . . . .
H52 H 1.255304 -0.194283 0.711862 0.029 Uiso 1 1 calc R U . . .
C53 C 1.15503(11) -0.19051(19) 0.71315(7) 0.0201(4) Uani 1 1 d . . . . .
C54 C 1.09798(11) -0.25858(19) 0.72602(7) 0.0203(4) Uani 1 1 d . . . . .
C55 C 1.14943(10) -0.0719(2) 0.68892(7) 0.0202(4) Uani 1 1 d . . . . .
C56 C 1.17680(11) -0.0614(2) 0.64552(7) 0.0235(5) Uani 1 1 d . . . . .
H56 H 1.196824 -0.129779 0.632069 0.028 Uiso 1 1 calc R U . . .
C57 C 1.17553(11) 0.0469(2) 0.62137(8) 0.0256(5) Uani 1 1 d . . . . .
H57 H 1.194988 0.051799 0.592018 0.031 Uiso 1 1 calc R U . . .
C58 C 1.14596(11) 0.1471(2) 0.64014(7) 0.0233(5) Uani 1 1 d . . . . .
H58 H 1.144246 0.220534 0.623519 0.028 Uiso 1 1 calc R U . . .
C59 C 1.11880(10) 0.1396(2) 0.68344(7) 0.0209(4) Uani 1 1 d . . . . .
C60 C 1.12073(10) 0.0315(2) 0.70835(7) 0.0200(4) Uani 1 1 d . . . . .
C61 C 1.01384(10) 0.10220(19) 0.75570(7) 0.0190(4) Uani 1 1 d . . . . .
C62 C 0.95656(11) 0.0547(2) 0.77477(7) 0.0216(4) Uani 1 1 d . . . . .
H62 H 0.958549 -0.019399 0.790950 0.026 Uiso 1 1 calc R U . . .
C63 C 0.89685(11) 0.1160(2) 0.77006(7) 0.0246(5) Uani 1 1 d . . . . .
H63 H 0.858008 0.084937 0.783703 0.030 Uiso 1 1 calc R U . . .
C64 C 0.89352(12) 0.2233(2) 0.74531(8) 0.0275(5) Uani 1 1 d . . . . .
H64 H 0.852397 0.265082 0.742138 0.033 Uiso 1 1 calc R U . . .
C65 C 0.95003(12) 0.2692(2) 0.72533(7) 0.0245(5) Uani 1 1 d . . . . .
H65 H 0.947420 0.341408 0.707922 0.029 Uiso 1 1 calc R U . . .
C66 C 1.01038(11) 0.2096(2) 0.73080(7) 0.0210(4) Uani 1 1 d . . . . .
S7 S 0.84305(3) 0.44412(5) 0.51948(2) 0.02286(12) Uani 1 1 d . . . . .
S8 S 0.85949(3) 0.20111(5) 0.46371(2) 0.02406(13) Uani 1 1 d . . . . .
C67 C 0.77888(11) 0.6875(2) 0.46377(7) 0.0232(5) Uani 1 1 d . . . . .
H67 H 0.777344 0.616093 0.445883 0.028 Uiso 1 1 calc R U . . .
C68 C 0.72096(12) 0.7469(2) 0.47259(8) 0.0282(5) Uani 1 1 d . . . . .
H68 H 0.679804 0.715846 0.460904 0.034 Uiso 1 1 calc R U . . .
C69 C 0.72150(12) 0.8534(2) 0.49877(8) 0.0278(5) Uani 1 1 d . . . . .
H69 H 0.680896 0.893020 0.505195 0.033 Uiso 1 1 calc R U . . .
C70 C 0.78093(12) 0.8996(2) 0.51490(7) 0.0247(5) Uani 1 1 d . . . . .
H70 H 0.781279 0.972297 0.532048 0.030 Uiso 1 1 calc R U . . .
C71 C 0.84190(11) 0.84050(19) 0.50637(7) 0.0212(4) Uani 1 1 d . . . . .
C72 C 0.90344(12) 0.8876(2) 0.52306(7) 0.0253(5) Uani 1 1 d . . . . .
H72 H 0.904251 0.961424 0.539472 0.030 Uiso 1 1 calc R U . . .
C73 C 0.96127(12) 0.8284(2) 0.51585(8) 0.0274(5) Uani 1 1 d . . . . .
H73 H 1.002215 0.861172 0.527174 0.033 Uiso 1 1 calc R U . . .
C74 C 0.96105(12) 0.7180(2) 0.49154(7) 0.0255(5) Uani 1 1 d . . . . .
H74 H 1.001875 0.676897 0.487232 0.031 Uiso 1 1 calc R U . . .
C75 C 0.90273(11) 0.66940(19) 0.47411(7) 0.0208(4) Uani 1 1 d . . . . .
C76 C 0.84131(11) 0.73098(19) 0.48092(7) 0.0203(4) Uani 1 1 d . . . . .
C77 C 0.90574(11) 0.5540(2) 0.44769(7) 0.0218(5) Uani 1 1 d . . . . .
C78 C 0.93740(11) 0.5511(2) 0.40538(7) 0.0240(5) Uani 1 1 d . . . . .
H78 H 0.955715 0.622995 0.393455 0.029 Uiso 1 1 calc R U . . .
C79 C 0.94251(12) 0.4449(2) 0.38049(8) 0.0269(5) Uani 1 1 d . . . . .
H79 H 0.963510 0.445082 0.351614 0.032 Uiso 1 1 calc R U . . .
C80 C 0.91704(11) 0.3388(2) 0.39771(8) 0.0247(5) Uani 1 1 d . . . . .
H80 H 0.919901 0.266510 0.380526 0.030 Uiso 1 1 calc R U . . .
C81 C 0.88730(11) 0.3390(2) 0.44028(7) 0.0225(5) Uani 1 1 d . . . . .
C82 C 0.88051(11) 0.4462(2) 0.46502(7) 0.0222(5) Uani 1 1 d . . . . .
C83 C 0.77266(11) 0.35325(19) 0.50626(7) 0.0210(4) Uani 1 1 d . . . . .
C84 C 0.71037(12) 0.3870(2) 0.52106(7) 0.0246(5) Uani 1 1 d . . . . .
H84 H 0.704877 0.461731 0.536300 0.030 Uiso 1 1 calc R U . . .
C85 C 0.65611(12) 0.3119(2) 0.51365(8) 0.0276(5) Uani 1 1 d . . . . .
H85 H 0.613918 0.333382 0.525151 0.033 Uiso 1 1 calc R U . . .
C86 C 0.66331(12) 0.2051(2) 0.48938(8) 0.0287(5) Uani 1 1 d . . . . .
H86 H 0.625920 0.154231 0.484026 0.034 Uiso 1 1 calc R U . . .
C87 C 0.72499(12) 0.1730(2) 0.47303(8) 0.0254(5) Uani 1 1 d . . . . .
H87 H 0.729641 0.101304 0.455671 0.030 Uiso 1 1 calc R U . . .
C88 C 0.77994(12) 0.2457(2) 0.48205(7) 0.0228(5) Uani 1 1 d . . . . .
C21A C 0.3046(9) 0.5682(14) 0.6096(7) 0.025(3) Uani 0.249(2) 1 d G U P A 2
H21A H 0.306367 0.639883 0.591937 0.029 Uiso 0.249(2) 1 calc R U P A 2
C20A C 0.2481(7) 0.5418(10) 0.6343(5) 0.025(2) Uani 0.249(2) 1 d G U P A 2
H20A H 0.211351 0.595538 0.633545 0.030 Uiso 0.249(2) 1 calc R U P A 2
C19A C 0.2455(5) 0.4369(10) 0.6601(4) 0.023(2) Uani 0.249(2) 1 d G U P A 2
H19A H 0.206930 0.418872 0.677002 0.028 Uiso 0.249(2) 1 calc R U P A 2
C18A C 0.2993(6) 0.3583(10) 0.6612(4) 0.022(2) Uani 0.249(2) 1 d G U P A 2
H18A H 0.297526 0.286548 0.678850 0.026 Uiso 0.249(2) 1 calc R U P A 2
C17A C 0.3558(6) 0.3846(16) 0.6365(7) 0.023(3) Uani 0.249(2) 1 d G U P A 2
C22A C 0.3584(8) 0.4896(19) 0.6107(9) 0.0213(6) Uani 0.249(2) 1 d DG . P A 2
C16A C 0.4407(6) 0.2789(15) 0.5809(6) 0.0196(8) Uani 0.249(2) 1 d . . P A 2


_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 C15 1.771(2) . ?
S1 C22A 1.788(9) . ?
S2A C17A 1.738(11) . ?
S2A C16A 1.785(16) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.36(4) . ?
C1A C10A 1.409(19) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.42(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.375(15) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.43(4) . ?
C5A C6A 1.38(4) . ?
C5A C10A 1.48(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.33(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.54(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.373(17) . ?
C9A C10A 1.407(14) . ?
C9A C11A 1.505(13) . ?
C11A C12A 1.400(13) . ?
C11A C16A 1.381(19) . ?
C12A H12A 0.9500 . ?
C12A C13 1.531(10) . ?
C13 H13A 0.9500 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 C16A 1.506(16) . ?
S3 C38 1.772(2) . ?
S3 C39 1.773(2) . ?
S4 C37 1.773(2) . ?
S4 C44 1.773(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(3) . ?
C23 C32 1.422(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.411(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.417(3) . ?
C27 C28 1.420(3) . ?
C27 C32 1.428(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.361(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.414(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(3) . ?
C31 C32 1.428(3) . ?
C31 C33 1.498(3) . ?
C33 C34 1.399(3) . ?
C33 C38 1.405(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 C38 1.402(3) . ?
C39 C40 1.397(3) . ?
C39 C44 1.393(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(3) . ?
S5 C59 1.775(2) . ?
S5 C66 1.772(2) . ?
S6 C60 1.772(2) . ?
S6 C61 1.769(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(3) . ?
C45 C54 1.416(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.408(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.360(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.426(3) . ?
C49 C50 1.411(3) . ?
C49 C54 1.427(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.369(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.411(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.375(3) . ?
C53 C54 1.432(3) . ?
C53 C55 1.499(3) . ?
C55 C56 1.395(3) . ?
C55 C60 1.412(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(3) . ?
C59 C60 1.404(3) . ?
C61 C62 1.395(3) . ?
C61 C66 1.398(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(3) . ?
S7 C82 1.772(2) . ?
S7 C83 1.772(2) . ?
S8 C81 1.775(2) . ?
S8 C88 1.769(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.368(3) . ?
C67 C76 1.421(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.409(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.370(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.418(3) . ?
C71 C72 1.416(3) . ?
C71 C76 1.426(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.356(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.418(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(3) . ?
C75 C76 1.430(3) . ?
C75 C77 1.499(3) . ?
C77 C78 1.401(3) . ?
C77 C82 1.401(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.391(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.389(3) . ?
C81 C82 1.402(3) . ?
C83 C84 1.386(3) . ?
C83 C88 1.398(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.385(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.392(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.386(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.388(3) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C21A C22A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.3900 . ?
C17A C22A 1.3900 . ?

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
C15 S1 C22A 101.4(8) . . ?
C17A S2A C16A 97.9(9) . . ?
C2A C1A H1A 119.2 . . ?
C2A C1A C10A 122(2) . . ?
C10A C1A H1A 119.2 . . ?
C1A C2A H2A 119.5 . . ?
C1A C2A C3A 121(3) . . ?
C3A C2A H2A 119.5 . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A C2A 119.7(17) . . ?
C4A C3A H3A 120.2 . . ?
C3A C4A H4A 118.8 . . ?
C3A C4A C5A 122.5(18) . . ?
C5A C4A H4A 118.8 . . ?
C4A C5A C10A 116(2) . . ?
C6A C5A C4A 123(3) . . ?
C6A C5A C10A 121(3) . . ?
C5A C6A H6A 118.5 . . ?
C7A C6A C5A 123(2) . . ?
C7A C6A H6A 118.5 . . ?
C6A C7A H7A 121.3 . . ?
C6A C7A C8A 117.4(18) . . ?
C8A C7A H7A 121.3 . . ?
C7A C8A H8A 119.9 . . ?
C9A C8A C7A 120.1(14) . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A C10A 121.0(11) . . ?
C8A C9A C11A 118.4(10) . . ?
C10A C9A C11A 120.6(9) . . ?
C1A C10A C5A 119.2(18) . . ?
C9A C10A C1A 123.2(12) . . ?
C9A C10A C5A 117.5(17) . . ?
C12A C11A C9A 118.7(8) . . ?
C16A C11A C9A 121.5(9) . . ?
C16A C11A C12A 119.8(10) . . ?
C11A C12A H12A 119.0 . . ?
C11A C12A C13 122.1(8) . . ?
C13 C12A H12A 119.0 . . ?
C12A C13 H13A 122.5 . . ?
C14 C13 C12A 115.0(4) . . ?
C14 C13 H13A 122.5 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 S1 119.80(17) . . ?
C14 C15 C16A 121.4(7) . . ?
C16A C15 S1 117.0(7) . . ?
C38 S3 C39 99.39(10) . . ?
C37 S4 C44 99.98(10) . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C32 120.9(2) . . ?
C32 C23 H23 119.6 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 121.6(2) . . ?
C26 C27 C32 119.4(2) . . ?
C28 C27 C32 119.0(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(2) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 119.7(2) . . ?
C30 C31 C33 118.4(2) . . ?
C32 C31 C33 121.81(19) . . ?
C23 C32 C27 118.0(2) . . ?
C23 C32 C31 122.92(19) . . ?
C31 C32 C27 119.1(2) . . ?
C34 C33 C31 119.01(18) . . ?
C34 C33 C38 118.17(19) . . ?
C38 C33 C31 122.79(18) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(2) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.03(19) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 S4 119.28(17) . . ?
C36 C37 C38 120.3(2) . . ?
C38 C37 S4 120.39(16) . . ?
C33 C38 S3 119.78(16) . . ?
C37 C38 S3 120.08(16) . . ?
C37 C38 C33 120.13(19) . . ?
C40 C39 S3 119.63(16) . . ?
C44 C39 S3 120.49(16) . . ?
C44 C39 C40 119.9(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 S4 120.25(16) . . ?
C43 C44 S4 119.53(16) . . ?
C43 C44 C39 120.2(2) . . ?
C66 S5 C59 100.23(10) . . ?
C61 S6 C60 99.32(10) . . ?
C46 C45 H45 119.4 . . ?
C46 C45 C54 121.2(2) . . ?
C54 C45 H45 119.4 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.2(2) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C54 118.9(2) . . ?
C50 C49 C48 121.5(2) . . ?
C50 C49 C54 119.6(2) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(2) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.8(2) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C54 118.9(2) . . ?
C52 C53 C55 118.4(2) . . ?
C54 C53 C55 122.58(19) . . ?
C45 C54 C49 118.1(2) . . ?
C45 C54 C53 122.8(2) . . ?
C49 C54 C53 119.1(2) . . ?
C56 C55 C53 118.19(19) . . ?
C56 C55 C60 118.0(2) . . ?
C60 C55 C53 123.77(19) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.7(2) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.6(2) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 S5 118.58(17) . . ?
C58 C59 C60 120.9(2) . . ?
C60 C59 S5 120.53(16) . . ?
C55 C60 S6 120.66(16) . . ?
C59 C60 S6 119.42(16) . . ?
C59 C60 C55 119.84(19) . . ?
C62 C61 S6 119.48(17) . . ?
C62 C61 C66 120.0(2) . . ?
C66 C61 S6 120.48(16) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(2) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(2) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(2) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.9(2) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 S5 119.87(17) . . ?
C65 C66 S5 120.15(17) . . ?
C65 C66 C61 120.0(2) . . ?
C83 S7 C82 99.77(10) . . ?
C88 S8 C81 99.75(10) . . ?
C68 C67 H67 119.5 . . ?
C68 C67 C76 121.1(2) . . ?
C76 C67 H67 119.5 . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 120.9(2) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.6(2) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C71 120.9(2) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 C76 119.5(2) . . ?
C72 C71 C70 121.2(2) . . ?
C72 C71 C76 119.3(2) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.7(2) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.8 . . ?
C72 C73 C74 120.5(2) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.1(2) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C76 119.4(2) . . ?
C74 C75 C77 118.7(2) . . ?
C76 C75 C77 121.94(19) . . ?
C67 C76 C71 117.9(2) . . ?
C67 C76 C75 123.0(2) . . ?
C71 C76 C75 119.1(2) . . ?
C78 C77 C75 119.7(2) . . ?
C82 C77 C75 121.95(19) . . ?
C82 C77 C78 118.3(2) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.2(2) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(2) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.6(2) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 S8 119.24(17) . . ?
C80 C81 C82 120.5(2) . . ?
C82 C81 S8 120.20(17) . . ?
C77 C82 S7 119.96(16) . . ?
C77 C82 C81 120.2(2) . . ?
C81 C82 S7 119.78(17) . . ?
C84 C83 S7 119.96(17) . . ?
C84 C83 C88 119.8(2) . . ?
C88 C83 S7 120.25(17) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.1(2) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.1(2) . . ?
C86 C85 H85 119.9 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(2) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.9(2) . . ?
C88 C87 H87 120.1 . . ?
C83 C88 S8 120.00(18) . . ?
C87 C88 S8 119.95(17) . . ?
C87 C88 C83 120.0(2) . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C17A S2A 120.3(9) . . ?
C22A C17A S2A 119.6(9) . . ?
C22A C17A C18A 120.0 . . ?
C21A C22A S1 116.2(10) . . ?
C17A C22A S1 123.7(10) . . ?
C17A C22A C21A 120.0 . . ?
C11A C16A S2A 120.9(11) . . ?
C11A C16A C15 117.8(12) . . ?
C15 C16A S2A 121.3(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
