# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_TXENE-R
_database_code_depnum_ccdc_archive 'CCDC 2256584'
_audit_update_record             
;
2023-04-15 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H18 S2)'
_chemical_formula_sum            'C56 H36 S4'
_chemical_formula_weight         837.09
_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 0.0137 0.0067 '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 0.2925 0.4295 '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                   7.8616(9)
_cell_length_b                   11.3170(16)
_cell_length_c                   12.3543(14)
_cell_angle_alpha                85.065(6)
_cell_angle_beta                 86.137(4)
_cell_angle_gamma                69.722(4)
_cell_volume                     1026.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      57.07
_cell_measurement_theta_min      5.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5067
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.6745.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             436
_exptl_crystal_preparation       'Slow evaporation from'
_exptl_crystal_recrystallization_method 'Slow evaporation from'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7707
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.935
_diffrn_reflns_theta_min         3.126
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3113
_reflns_number_total             3736
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.031
_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)+(0.0739P)²+0.5149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1408
_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:
 C15(H15), C14(H14), C23(H23), C24(H24), C25(H25), C17(H17), C11(H11),
 C26(H26), C19(H19), C20(H20), C9(H9), C10(H10), C5(H5), C8(H8), C2(H2),
 C18(H18), C3(H3), C4(H4)
;
_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
S2 S 0.39228(8) 0.30903(5) 0.00296(5) 0.03589(19) Uani 1 1 d . . . . .
S1 S 0.56801(8) 0.20484(6) 0.68883(5) 0.0401(2) Uani 1 1 d . . . . .
C27 C 0.1637(3) 0.4338(2) 0.16974(17) 0.0273(5) Uani 1 1 d . . . . .
C12 C 0.3244(3) 0.4138(2) 0.58128(17) 0.0280(5) Uani 1 1 d . . . . .
C15 C 0.2189(3) 0.2762(2) 0.33217(18) 0.0305(5) Uani 1 1 d . . . . .
H15 H 0.223266 0.193854 0.358568 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2505(3) 0.4441(2) 0.06830(18) 0.0297(5) Uani 1 1 d . . . . .
C28 C 0.1910(3) 0.3066(2) 0.22494(18) 0.0283(5) Uani 1 1 d . . . . .
C7 C 0.4486(3) 0.3682(2) 0.66414(18) 0.0306(5) Uani 1 1 d . . . . .
C16 C 0.1947(3) 0.2074(2) 0.15284(18) 0.0287(5) Uani 1 1 d . . . . .
C13 C 0.2775(3) 0.3253(2) 0.51690(17) 0.0277(5) Uani 1 1 d . . . . .
C6 C 0.4065(3) 0.1415(2) 0.65188(19) 0.0324(5) Uani 1 1 d . . . . .
C14 C 0.2426(3) 0.3558(2) 0.41013(18) 0.0296(5) Uani 1 1 d . . . . .
H14 H 0.232594 0.439244 0.383941 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2310(3) 0.5629(2) 0.01635(19) 0.0326(5) Uani 1 1 d . . . . .
H23 H 0.291677 0.568989 -0.051932 0.039 Uiso 1 1 calc R U . . .
C1 C 0.2758(3) 0.2052(2) 0.57547(18) 0.0301(5) Uani 1 1 d . . . . .
C24 C 0.1235(3) 0.6711(2) 0.06452(19) 0.0354(5) Uani 1 1 d . . . . .
H24 H 0.112973 0.751606 0.030250 0.042 Uiso 1 1 calc R U . . .
C25 C 0.0304(3) 0.6624(2) 0.16339(19) 0.0347(5) Uani 1 1 d . . . . .
H25 H -0.045886 0.736871 0.195489 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1137(3) 0.1170(2) 0.18561(19) 0.0332(5) Uani 1 1 d . . . . .
H17 H 0.046962 0.122713 0.253166 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2446(3) 0.5447(2) 0.56253(18) 0.0323(5) Uani 1 1 d . . . . .
H11 H 0.159566 0.577699 0.506955 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0493(3) 0.5446(2) 0.21492(18) 0.0314(5) Uani 1 1 d . . . . .
H26 H -0.016073 0.539119 0.281580 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2230(3) 0.0115(2) 0.0205(2) 0.0373(6) Uani 1 1 d . . . . .
H19 H 0.234830 -0.055978 -0.023516 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2987(3) 0.1022(2) -0.0151(2) 0.0356(5) Uani 1 1 d . . . . .
H20 H 0.360527 0.097866 -0.084209 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4085(3) 0.5802(2) 0.70653(19) 0.0364(5) Uani 1 1 d . . . . .
H9 H 0.435827 0.636786 0.749169 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2848(3) 0.2000(2) 0.05012(18) 0.0305(5) Uani 1 1 d . . . . .
C10 C 0.2871(3) 0.6270(2) 0.6234(2) 0.0371(5) Uani 1 1 d . . . . .
H10 H 0.233339 0.715539 0.608354 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4109(3) 0.0248(2) 0.70306(19) 0.0381(6) Uani 1 1 d . . . . .
H5 H 0.502274 -0.018680 0.753079 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4895(3) 0.4513(2) 0.72713(19) 0.0354(5) Uani 1 1 d . . . . .
H8 H 0.572575 0.419155 0.783829 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1421(3) 0.1535(2) 0.55899(19) 0.0350(5) Uani 1 1 d . . . . .
H2 H 0.047179 0.197990 0.511509 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1294(3) 0.0191(2) 0.1207(2) 0.0390(6) Uani 1 1 d . . . . .
H18 H 0.076245 -0.042660 0.144825 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1450(4) 0.0388(2) 0.6103(2) 0.0421(6) Uani 1 1 d . . . . .
H3 H 0.053612 0.005091 0.597389 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2827(4) -0.0266(2) 0.6808(2) 0.0427(6) Uani 1 1 d . . . . .
H4 H 0.288311 -0.106895 0.713614 0.051 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
S2 C22 1.772(2) . ?
S2 C21 1.763(2) . ?
S1 C7 1.770(2) . ?
S1 C6 1.761(2) . ?
C27 C22 1.402(3) . ?
C27 C28 1.489(3) . ?
C27 C26 1.401(3) . ?
C12 C7 1.401(3) . ?
C12 C13 1.485(3) . ?
C12 C11 1.399(3) . ?
C15 H15 0.9500 . ?
C15 C28 1.353(3) . ?
C15 C14 1.437(3) . ?
C22 C23 1.402(3) . ?
C28 C16 1.484(3) . ?
C7 C8 1.400(3) . ?
C16 C17 1.400(3) . ?
C16 C21 1.405(3) . ?
C13 C14 1.356(3) . ?
C13 C1 1.487(3) . ?
C6 C1 1.403(3) . ?
C6 C5 1.404(3) . ?
C14 H14 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C1 C2 1.402(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(3) . ?
C26 H26 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C19 C18 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C9 C8 1.383(4) . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.380(4) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C18 H18 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C4 H4 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 S2 C22 100.00(10) . . ?
C6 S1 C7 100.62(10) . . ?
C22 C27 C28 119.6(2) . . ?
C26 C27 C22 118.43(19) . . ?
C26 C27 C28 121.93(19) . . ?
C7 C12 C13 120.67(19) . . ?
C11 C12 C7 117.9(2) . . ?
C11 C12 C13 121.38(19) . . ?
C28 C15 H15 116.7 . . ?
C28 C15 C14 126.6(2) . . ?
C14 C15 H15 116.7 . . ?
C27 C22 S2 121.66(17) . . ?
C27 C22 C23 120.6(2) . . ?
C23 C22 S2 117.72(17) . . ?
C15 C28 C27 125.0(2) . . ?
C15 C28 C16 119.46(19) . . ?
C16 C28 C27 115.45(18) . . ?
C12 C7 S1 121.57(17) . . ?
C8 C7 S1 117.45(17) . . ?
C8 C7 C12 120.9(2) . . ?
C17 C16 C28 121.5(2) . . ?
C17 C16 C21 118.2(2) . . ?
C21 C16 C28 120.29(19) . . ?
C12 C13 C1 116.42(18) . . ?
C14 C13 C12 119.56(19) . . ?
C14 C13 C1 124.02(19) . . ?
C1 C6 S1 121.72(17) . . ?
C1 C6 C5 120.7(2) . . ?
C5 C6 S1 117.57(17) . . ?
C15 C14 H14 116.3 . . ?
C13 C14 C15 127.4(2) . . ?
C13 C14 H14 116.3 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C6 C1 C13 120.62(19) . . ?
C2 C1 C13 121.8(2) . . ?
C2 C1 C6 117.6(2) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.4 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C16 C21 S2 121.18(17) . . ?
C20 C21 S2 118.18(18) . . ?
C20 C21 C16 120.6(2) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?

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
S2 C22 C23 C24 -179.30(17) . . . . ?
S1 C7 C8 C9 175.95(18) . . . . ?
S1 C6 C1 C13 4.4(3) . . . . ?
S1 C6 C1 C2 -173.97(18) . . . . ?
S1 C6 C5 C4 177.2(2) . . . . ?
C27 C22 C23 C24 -0.9(3) . . . . ?
C27 C28 C16 C17 -141.1(2) . . . . ?
C27 C28 C16 C21 40.6(3) . . . . ?
C12 C7 C8 C9 -1.0(3) . . . . ?
C12 C13 C14 C15 171.1(2) . . . . ?
C12 C13 C1 C6 -38.6(3) . . . . ?
C12 C13 C1 C2 139.6(2) . . . . ?
C12 C11 C10 C9 -1.3(4) . . . . ?
C15 C28 C16 C17 41.4(3) . . . . ?
C15 C28 C16 C21 -136.9(2) . . . . ?
C22 S2 C21 C16 -31.1(2) . . . . ?
C22 S2 C21 C20 151.92(18) . . . . ?
C22 C27 C28 C15 137.4(2) . . . . ?
C22 C27 C28 C16 -40.0(3) . . . . ?
C22 C27 C26 C25 -3.6(3) . . . . ?
C22 C23 C24 C25 -1.7(3) . . . . ?
C28 C27 C22 S2 0.3(3) . . . . ?
C28 C27 C22 C23 -178.09(19) . . . . ?
C28 C27 C26 C25 178.0(2) . . . . ?
C28 C15 C14 C13 -177.2(2) . . . . ?
C28 C16 C17 C18 -175.2(2) . . . . ?
C28 C16 C21 S2 -1.0(3) . . . . ?
C28 C16 C21 C20 175.9(2) . . . . ?
C7 S1 C6 C1 27.2(2) . . . . ?
C7 S1 C6 C5 -151.82(19) . . . . ?
C7 C12 C13 C14 -145.4(2) . . . . ?
C7 C12 C13 C1 33.5(3) . . . . ?
C7 C12 C11 C10 0.3(3) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C13 C12 C7 S1 5.0(3) . . . . ?
C13 C12 C7 C8 -178.2(2) . . . . ?
C13 C12 C11 C10 179.3(2) . . . . ?
C13 C1 C2 C3 177.3(2) . . . . ?
C6 S1 C7 C12 -32.0(2) . . . . ?
C6 S1 C7 C8 151.08(18) . . . . ?
C6 C1 C2 C3 -4.4(4) . . . . ?
C6 C5 C4 C3 -2.1(4) . . . . ?
C14 C15 C28 C27 -5.6(4) . . . . ?
C14 C15 C28 C16 171.6(2) . . . . ?
C14 C13 C1 C6 140.2(2) . . . . ?
C14 C13 C1 C2 -41.6(3) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C1 C13 C14 C15 -7.7(4) . . . . ?
C1 C6 C5 C4 -1.9(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C17 C16 C21 S2 -179.42(16) . . . . ?
C17 C16 C21 C20 -2.5(3) . . . . ?
C11 C12 C7 S1 -175.93(17) . . . . ?
C11 C12 C7 C8 0.9(3) . . . . ?
C11 C12 C13 C14 35.6(3) . . . . ?
C11 C12 C13 C1 -145.5(2) . . . . ?
C26 C27 C22 S2 -178.14(15) . . . . ?
C26 C27 C22 C23 3.5(3) . . . . ?
C26 C27 C28 C15 -44.3(3) . . . . ?
C26 C27 C28 C16 138.4(2) . . . . ?
C19 C20 C21 S2 177.36(17) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C20 C19 C18 C17 -0.7(3) . . . . ?
C21 S2 C22 C27 31.6(2) . . . . ?
C21 S2 C22 C23 -150.01(17) . . . . ?
C21 C16 C17 C18 3.1(3) . . . . ?
C10 C9 C8 C7 -0.1(4) . . . . ?
C5 C6 C1 C13 -176.6(2) . . . . ?
C5 C6 C1 C2 5.0(3) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?


_olex2_exptl_crystal_mounting_method Xu,Nengni
_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_TXENE-G
_database_code_depnum_ccdc_archive 'CCDC 2256586'
_audit_update_record             
;
2023-04-15 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 S2'
_chemical_formula_sum            'C28 H18 S2'
_chemical_formula_weight         418.54
_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/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                   9.805(3)
_cell_length_b                   7.752(2)
_cell_length_c                   13.324(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.924(8)
_cell_angle_gamma                90
_cell_volume                     997.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3897
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.8105.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_preparation       'Slow evaporation from'
_exptl_crystal_recrystallization_method 'Slow evaporation from'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1671
_reflns_number_total             2269
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.057
_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     136
_refine_ls_number_reflns         2269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.027
_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)+(0.0678P)²+0.3143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1374
_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:
 C14(H14), C2(H2), C11(H11), C5(H5), C8(H8), C3(H3), C10(H10), C9(H9), C4(H4)
;
_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 0.74517(6) 0.49229(8) 0.76039(4) 0.0501(2) Uani 1 1 d . . . . .
C13 C 0.8361(2) 0.5178(2) 0.55383(15) 0.0360(4) Uani 1 1 d . . . . .
C12 C 0.7112(2) 0.4128(2) 0.55672(16) 0.0369(4) Uani 1 1 d . . . . .
C1 C 0.84287(19) 0.6803(3) 0.61252(16) 0.0374(4) Uani 1 1 d . . . . .
C14 C 0.9346(2) 0.4600(3) 0.50243(16) 0.0388(5) Uani 1 1 d . . . . .
H14 H 0.915508 0.357618 0.466380 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8038(2) 0.6823(3) 0.70880(16) 0.0405(5) Uani 1 1 d . . . . .
C7 C 0.6613(2) 0.3924(3) 0.64781(16) 0.0397(5) Uani 1 1 d . . . . .
C2 C 0.8786(2) 0.8382(3) 0.57283(18) 0.0431(5) Uani 1 1 d . . . . .
H2 H 0.901179 0.841551 0.507859 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6390(2) 0.3316(3) 0.46929(17) 0.0440(5) Uani 1 1 d . . . . .
H11 H 0.668770 0.346257 0.407253 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8086(2) 0.8336(3) 0.76521(18) 0.0492(5) Uani 1 1 d . . . . .
H5 H 0.784607 0.832319 0.829762 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5466(2) 0.2883(3) 0.65220(19) 0.0473(5) Uani 1 1 d . . . . .
H8 H 0.514987 0.273991 0.713591 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8810(2) 0.9879(3) 0.6280(2) 0.0514(6) Uani 1 1 d . . . . .
H3 H 0.904204 1.091469 0.600091 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5248(2) 0.2307(3) 0.4739(2) 0.0518(6) Uani 1 1 d . . . . .
H10 H 0.477644 0.178505 0.415186 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4802(2) 0.2068(3) 0.5658(2) 0.0528(6) Uani 1 1 d . . . . .
H9 H 0.404904 0.135354 0.569244 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8488(3) 0.9852(3) 0.7255(2) 0.0540(6) Uani 1 1 d . . . . .
H4 H 0.854496 1.085937 0.763874 0.065 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 C6 1.763(2) . ?
S1 C7 1.761(2) . ?
C13 C12 1.477(3) . ?
C13 C1 1.478(3) . ?
C13 C14 1.352(3) . ?
C12 C7 1.393(3) . ?
C12 C11 1.404(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.402(3) . ?
C14 C14 1.436(4) 3_766 ?
C14 H14 0.9300 . ?
C6 C5 1.390(3) . ?
C7 C8 1.394(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.374(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(4) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?

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
C7 S1 C6 99.85(10) . . ?
C12 C13 C1 114.67(16) . . ?
C14 C13 C12 119.91(18) . . ?
C14 C13 C1 125.39(18) . . ?
C7 C12 C13 120.15(18) . . ?
C7 C12 C11 118.01(19) . . ?
C11 C12 C13 121.84(18) . . ?
C6 C1 C13 119.96(18) . . ?
C6 C1 C2 117.48(18) . . ?
C2 C1 C13 122.42(18) . . ?
C13 C14 C14 126.9(2) . 3_766 ?
C13 C14 H14 116.5 . . ?
C14 C14 H14 116.5 3_766 . ?
C1 C6 S1 120.45(16) . . ?
C5 C6 S1 118.51(17) . . ?
C5 C6 C1 121.0(2) . . ?
C12 C7 S1 120.66(15) . . ?
C12 C7 C8 120.6(2) . . ?
C8 C7 S1 118.72(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 H11 119.5 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?

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 C6 C5 C4 -177.54(17) . . . . ?
S1 C7 C8 C9 -179.14(17) . . . . ?
C13 C12 C7 S1 0.5(3) . . . . ?
C13 C12 C7 C8 -177.55(18) . . . . ?
C13 C12 C11 C10 178.31(19) . . . . ?
C13 C1 C6 S1 -0.5(3) . . . . ?
C13 C1 C6 C5 -179.67(19) . . . . ?
C13 C1 C2 C3 178.5(2) . . . . ?
C12 C13 C1 C6 42.0(3) . . . . ?
C12 C13 C1 C2 -133.67(19) . . . . ?
C12 C13 C14 C14 -175.6(2) . . . 3_766 ?
C12 C7 C8 C9 -1.0(3) . . . . ?
C12 C11 C10 C9 -0.5(3) . . . . ?
C1 C13 C12 C7 -42.1(3) . . . . ?
C1 C13 C12 C11 137.72(19) . . . . ?
C1 C13 C14 C14 2.5(4) . . . 3_766 ?
C1 C6 C5 C4 1.6(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C14 C13 C12 C7 136.2(2) . . . . ?
C14 C13 C12 C11 -44.0(3) . . . . ?
C14 C13 C1 C6 -136.2(2) . . . . ?
C14 C13 C1 C2 48.1(3) . . . . ?
C6 S1 C7 C12 33.28(18) . . . . ?
C6 S1 C7 C8 -148.61(17) . . . . ?
C6 C1 C2 C3 2.7(3) . . . . ?
C6 C5 C4 C3 1.7(3) . . . . ?
C7 S1 C6 C1 -33.21(18) . . . . ?
C7 S1 C6 C5 145.98(17) . . . . ?
C7 C12 C11 C10 -1.9(3) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C2 C1 C6 S1 175.36(15) . . . . ?
C2 C1 C6 C5 -3.8(3) . . . . ?
C2 C3 C4 C5 -2.9(4) . . . . ?
C11 C12 C7 S1 -179.28(15) . . . . ?
C11 C12 C7 C8 2.6(3) . . . . ?
C11 C10 C9 C8 2.2(3) . . . . ?


_olex2_exptl_crystal_mounting_method 'Xu Nengni'
_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_TXENE-Y
_database_code_depnum_ccdc_archive 'CCDC 2256585'
_audit_update_record             
;
2023-04-15 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 S2'
_chemical_formula_sum            'C28 H18 S2'
_chemical_formula_weight         418.54
_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/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                   9.810(2)
_cell_length_b                   7.7548(18)
_cell_length_c                   13.337(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.872(7)
_cell_angle_gamma                90
_cell_volume                     999.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2673
_cell_measurement_temperature    150(k)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2(Bruker,2016/2)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_preparation       'Slow evaporation from'
_exptl_crystal_recrystallization_method 'Slow evaporation from'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8357
_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         26.364
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      150(k)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean .
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_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                1506
_reflns_number_total             2046
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.060
_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)+(0.0295P)²+0.5641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C2(H2), C11(H11), C8(H8), C5(H5), C3(H3), C10(H10), C4(H4), C9(H9)
;
_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 0.25483(6) 0.49224(9) 0.23965(4) 0.0479(2) Uani 1 1 d . . . . .
C1 C 0.2888(2) 0.4126(3) 0.44346(16) 0.0344(5) Uani 1 1 d . . . . .
C13 C 0.1638(2) 0.5173(3) 0.44579(15) 0.0340(5) Uani 1 1 d . . . . .
C12 C 0.1569(2) 0.6806(3) 0.38732(16) 0.0353(5) Uani 1 1 d . . . . .
C6 C 0.3389(2) 0.3924(3) 0.35201(16) 0.0368(5) Uani 1 1 d . . . . .
C14 C 0.0652(2) 0.4600(3) 0.49759(15) 0.0360(5) Uani 1 1 d . . . . .
H14 H 0.084211 0.357938 0.533856 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1963(2) 0.6824(3) 0.29091(16) 0.0382(5) Uani 1 1 d . . . . .
C2 C 0.3610(2) 0.3319(3) 0.53026(17) 0.0418(5) Uani 1 1 d . . . . .
H2 H 0.331404 0.347042 0.592283 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1217(2) 0.8381(3) 0.42689(18) 0.0418(6) Uani 1 1 d . . . . .
H11 H 0.099800 0.841560 0.491986 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1913(2) 0.8337(3) 0.23521(18) 0.0472(6) Uani 1 1 d . . . . .
H8 H 0.215503 0.832460 0.170764 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4533(2) 0.2879(3) 0.34793(19) 0.0457(6) Uani 1 1 d . . . . .
H5 H 0.484604 0.272930 0.286528 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4748(2) 0.2306(3) 0.52599(19) 0.0486(6) Uani 1 1 d . . . . .
H3 H 0.521367 0.178126 0.584725 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1189(2) 0.9880(3) 0.37172(19) 0.0492(6) Uani 1 1 d . . . . .
H10 H 0.095330 1.091335 0.399693 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5202(2) 0.2067(3) 0.4343(2) 0.0505(6) Uani 1 1 d . . . . .
H4 H 0.595853 0.135920 0.430964 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1509(3) 0.9857(4) 0.2745(2) 0.0528(7) Uani 1 1 d . . . . .
H9 H 0.145184 1.086300 0.236073 0.063 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 C6 1.761(2) . ?
S1 C7 1.763(2) . ?
C1 C13 1.476(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.397(3) . ?
C13 C12 1.482(3) . ?
C13 C14 1.357(3) . ?
C12 C7 1.405(3) . ?
C12 C11 1.397(3) . ?
C6 C5 1.393(3) . ?
C14 C14 1.432(4) 3_566 ?
C14 H14 0.9300 . ?
C7 C8 1.385(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.373(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(3) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?

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
C6 S1 C7 100.01(10) . . ?
C6 C1 C13 119.8(2) . . ?
C2 C1 C13 122.28(19) . . ?
C2 C1 C6 117.9(2) . . ?
C1 C13 C12 114.98(17) . . ?
C14 C13 C1 119.9(2) . . ?
C14 C13 C12 125.1(2) . . ?
C7 C12 C13 119.7(2) . . ?
C11 C12 C13 122.69(19) . . ?
C11 C12 C7 117.5(2) . . ?
C1 C6 S1 120.64(17) . . ?
C5 C6 S1 119.03(17) . . ?
C5 C6 C1 120.3(2) . . ?
C13 C14 C14 127.0(3) . 3_566 ?
C13 C14 H14 116.5 . . ?
C14 C14 H14 116.5 3_566 . ?
C12 C7 S1 120.38(18) . . ?
C8 C7 S1 118.97(17) . . ?
C8 C7 C12 120.6(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?

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 C6 C5 C4 -179.32(19) . . . . ?
S1 C7 C8 C9 -177.64(19) . . . . ?
C1 C13 C12 C7 42.3(3) . . . . ?
C1 C13 C12 C11 -133.1(2) . . . . ?
C1 C13 C14 C14 -175.9(3) . . . 3_566 ?
C1 C6 C5 C4 -1.5(3) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C13 C1 C6 S1 0.5(3) . . . . ?
C13 C1 C6 C5 -177.3(2) . . . . ?
C13 C1 C2 C3 178.0(2) . . . . ?
C13 C12 C7 S1 -0.4(3) . . . . ?
C13 C12 C7 C8 -179.6(2) . . . . ?
C13 C12 C11 C10 178.7(2) . . . . ?
C12 C13 C14 C14 2.9(4) . . . 3_566 ?
C12 C7 C8 C9 1.6(4) . . . . ?
C12 C11 C10 C9 0.1(4) . . . . ?
C6 S1 C7 C12 -33.39(19) . . . . ?
C6 S1 C7 C8 145.84(19) . . . . ?
C6 C1 C13 C12 -42.3(3) . . . . ?
C6 C1 C13 C14 136.6(2) . . . . ?
C6 C1 C2 C3 -2.3(3) . . . . ?
C6 C5 C4 C3 -0.8(4) . . . . ?
C14 C13 C12 C7 -136.6(2) . . . . ?
C14 C13 C12 C11 48.0(3) . . . . ?
C7 S1 C6 C1 33.5(2) . . . . ?
C7 S1 C6 C5 -148.72(19) . . . . ?
C7 C12 C11 C10 3.2(3) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C2 C1 C13 C12 137.4(2) . . . . ?
C2 C1 C13 C14 -43.7(3) . . . . ?
C2 C1 C6 S1 -179.23(17) . . . . ?
C2 C1 C6 C5 3.0(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C11 C12 C7 S1 175.15(17) . . . . ?
C11 C12 C7 C8 -4.1(3) . . . . ?
C11 C10 C9 C8 -2.7(4) . . . . ?


_olex2_exptl_crystal_mounting_method Xu,nengni
_olex2_submission_special_instructions 'No special instructions were received'
