# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_23456
_audit_block_doi                 10.5517/ccdc.csd.cc26wrb6
_database_code_depnum_ccdc_archive 'CCDC 2052458'
loop_
_audit_author_name
_audit_author_address
BBTVB
;Tianjin University
China
;
_audit_update_record             
;
2020-12-25 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H22 S4'
_chemical_formula_weight         534.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.89390(10)
_cell_length_b                   7.3958(2)
_cell_length_c                   29.0039(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.309(2)
_cell_angle_gamma                90
_cell_volume                     1263.26(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.605
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7444
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         4.577
_diffrn_reflns_theta_max         66.531
_diffrn_reflns_theta_full        66.531
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_point_group_measured_fraction_full 0.814
_reflns_number_total             3613
_reflns_number_gt                3448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.504
_reflns_Friedel_fraction_max     0.596
_reflns_Friedel_fraction_full    0.596

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+0.0583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1108 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.047(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3613
_refine_ls_number_parameters     325
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S3 S 0.01408(13) 0.51911(14) 0.74092(3) 0.0517(2) Uani 1 1 d . . . . .
S2 S 0.49033(13) 0.44090(14) 0.18928(3) 0.0529(2) Uani 1 1 d . . . . .
S4 S -0.29481(18) 0.44126(18) 0.87301(4) 0.0717(3) Uani 1 1 d . . . . .
S1 S 0.6605(2) 0.6358(2) 0.05359(4) 0.0866(4) Uani 1 1 d . . . . .
C1 C 0.2699(5) 0.4465(4) 0.49037(10) 0.0388(6) Uani 1 1 d . . . . .
C2 C 0.3303(5) 0.4451(4) 0.44122(10) 0.0390(6) Uani 1 1 d . . . . .
C3 C -0.1247(5) 0.5165(5) 0.83094(11) 0.0466(6) Uani 1 1 d . U . . .
C4 C 0.0125(5) 0.3699(5) 0.55061(11) 0.0481(7) Uani 1 1 d . . . . .
H4 H -0.121717 0.315053 0.559022 0.058 Uiso 1 1 calc R U . . .
C5 C -0.1832(5) 0.4843(4) 0.78255(11) 0.0457(8) Uani 1 1 d . . . . .
C6 C 0.0797(5) 0.5932(5) 0.85005(11) 0.0501(7) Uani 1 1 d . U . . .
H6 H 0.196819 0.640614 0.833213 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2403(6) 0.3646(5) 0.36184(11) 0.0489(7) Uani 1 1 d . . . . .
H7 H 0.138039 0.313933 0.340275 0.059 Uiso 1 1 calc R U . . .
C8 C 0.0705(5) 0.3672(5) 0.50509(11) 0.0465(7) Uani 1 1 d . . . . .
H8 H -0.026302 0.310737 0.483458 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1511(5) 0.4533(4) 0.58420(11) 0.0426(7) Uani 1 1 d . . . . .
C10 C 0.5335(5) 0.5160(6) 0.42629(11) 0.0495(7) Uani 1 1 d . . . . .
H10 H 0.633654 0.569480 0.447822 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1850(5) 0.3709(5) 0.40727(12) 0.0478(7) Uani 1 1 d . . . . .
H11 H 0.046055 0.324245 0.415655 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6422(5) 0.5199(5) 0.14393(11) 0.0486(7) Uani 1 1 d . . . . .
C13 C 0.4469(5) 0.4324(5) 0.34711(11) 0.0458(7) Uani 1 1 d . . . . .
C14 C 0.5911(5) 0.5100(6) 0.38104(11) 0.0515(7) Uani 1 1 d . . . . .
H14 H 0.729137 0.558526 0.372715 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7068(6) 0.4952(5) 0.22904(12) 0.0495(8) Uani 1 1 d . . . . .
C16 C 0.6808(6) 0.4819(5) 0.27776(12) 0.0510(8) Uani 1 1 d . . . . .
H16 H 0.803378 0.517439 0.296834 0.061 Uiso 1 1 calc R U . . .
C17 C -0.3769(6) 0.4103(5) 0.76343(12) 0.0510(8) Uani 1 1 d . . . . .
H17 H -0.503665 0.382991 0.780201 0.061 Uiso 1 1 calc R U . . .
C18 C -0.1637(5) 0.4281(5) 0.69806(11) 0.0486(7) Uani 1 1 d . . . . .
C19 C 0.8865(6) 0.5682(5) 0.20676(12) 0.0542(8) Uani 1 1 d . . . . .
H19 H 1.020363 0.604710 0.222089 0.065 Uiso 1 1 calc R U . . .
C20 C -0.1010(6) 0.4089(5) 0.65085(11) 0.0513(8) Uani 1 1 d . . . . .
H20 H -0.205089 0.351047 0.630915 0.062 Uiso 1 1 calc R U . . .
C21 C 0.0912(6) 0.4655(5) 0.63272(11) 0.0486(8) Uani 1 1 d . . . . .
H21 H 0.198335 0.518101 0.652962 0.058 Uiso 1 1 calc R U . . .
C22 C 0.5400(6) 0.5200(6) 0.09750(11) 0.0530(8) Uani 1 1 d . . . . .
C23 C 0.3349(7) 0.4446(7) 0.08247(13) 0.0631(9) Uani 1 1 d . . . . .
H23 H 0.242021 0.376863 0.101044 0.076 Uiso 1 1 calc R U . . .
C24 C -0.3652(6) 0.3799(5) 0.71609(12) 0.0540(8) Uani 1 1 d . . . . .
H24 H -0.484835 0.330890 0.698317 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8501(6) 0.5828(6) 0.15884(12) 0.0560(9) Uani 1 1 d . . . . .
H25 H 0.956257 0.630223 0.139294 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4955(6) 0.4227(5) 0.29827(11) 0.0510(8) Uani 1 1 d . . . . .
H26 H 0.384544 0.368961 0.279104 0.061 Uiso 1 1 calc R U . . .
C27 C 0.4102(5) 0.5263(5) 0.52438(11) 0.0468(7) Uani 1 1 d . . . . .
H27 H 0.546143 0.578939 0.516194 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3515(5) 0.5290(5) 0.57028(11) 0.0491(7) Uani 1 1 d . . . . .
H28 H 0.449222 0.583121 0.592149 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2841(8) 0.4833(8) 0.03554(15) 0.0829(15) Uani 1 1 d . . . . .
H29 H 0.153372 0.442596 0.019765 0.099 Uiso 1 1 calc R U . . .
C30 C 0.0762(8) 0.5854(8) 0.89984(13) 0.0763(12) Uani 1 1 d . U . . .
H30 H 0.191879 0.630998 0.919264 0.092 Uiso 1 1 calc R U . . .
C31 C -0.1106(8) 0.5061(8) 0.91514(13) 0.0801(13) Uani 1 1 d . U . . .
H31 H -0.135498 0.488637 0.946287 0.096 Uiso 1 1 calc R U . . .
C32 C 0.4419(9) 0.5840(9) 0.01596(15) 0.0915(17) Uani 1 1 d . . . . .
H32 H 0.433116 0.621311 -0.014678 0.110 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
S3 C5 1.729(3) . ?
S3 C18 1.730(4) . ?
S2 C12 1.722(3) . ?
S2 C15 1.732(3) . ?
S4 C31 1.672(5) . ?
S4 C3 1.704(3) . ?
S1 C32 1.698(5) . ?
S1 C22 1.712(4) . ?
C1 C27 1.393(4) . ?
C1 C8 1.395(4) . ?
C1 C2 1.483(4) . ?
C2 C11 1.391(4) . ?
C2 C10 1.392(4) . ?
C3 C6 1.423(5) . ?
C3 C5 1.451(5) . ?
C4 C8 1.377(5) . ?
C4 C9 1.390(4) . ?
C4 H4 0.9300 . ?
C5 C17 1.364(5) . ?
C6 C30 1.446(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.371(5) . ?
C7 C13 1.399(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C28 1.382(5) . ?
C9 C21 1.468(4) . ?
C10 C14 1.370(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C25 1.365(5) . ?
C12 C22 1.453(5) . ?
C13 C14 1.397(5) . ?
C13 C26 1.458(4) . ?
C14 H14 0.9300 . ?
C15 C19 1.373(5) . ?
C15 C16 1.431(5) . ?
C16 C26 1.338(5) . ?
C16 H16 0.9300 . ?
C17 C24 1.396(5) . ?
C17 H17 0.9300 . ?
C18 C24 1.364(5) . ?
C18 C20 1.440(5) . ?
C19 C25 1.402(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.335(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.386(5) . ?
C23 C29 1.411(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C32 1.336(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.339(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 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
C5 S3 C18 92.24(16) . . ?
C12 S2 C15 92.20(16) . . ?
C31 S4 C3 92.6(2) . . ?
C32 S1 C22 92.2(2) . . ?
C27 C1 C8 116.4(3) . . ?
C27 C1 C2 121.7(3) . . ?
C8 C1 C2 121.9(3) . . ?
C11 C2 C10 116.2(3) . . ?
C11 C2 C1 121.2(3) . . ?
C10 C2 C1 122.6(3) . . ?
C6 C3 C5 127.3(3) . . ?
C6 C3 S4 111.4(2) . . ?
C5 C3 S4 121.0(3) . . ?
C8 C4 C9 121.1(3) . . ?
C8 C4 H4 119.5 . . ?
C9 C4 H4 119.5 . . ?
C17 C5 C3 128.4(3) . . ?
C17 C5 S3 110.6(3) . . ?
C3 C5 S3 120.7(2) . . ?
C3 C6 C30 109.1(3) . . ?
C3 C6 H6 125.5 . . ?
C30 C6 H6 125.5 . . ?
C11 C7 C13 121.7(3) . . ?
C11 C7 H7 119.2 . . ?
C13 C7 H7 119.2 . . ?
C4 C8 C1 122.1(3) . . ?
C4 C8 H8 118.9 . . ?
C1 C8 H8 118.9 . . ?
C28 C9 C4 117.4(3) . . ?
C28 C9 C21 119.8(3) . . ?
C4 C9 C21 122.8(3) . . ?
C14 C10 C2 122.4(3) . . ?
C14 C10 H10 118.8 . . ?
C2 C10 H10 118.8 . . ?
C7 C11 C2 122.0(3) . . ?
C7 C11 H11 119.0 . . ?
C2 C11 H11 119.0 . . ?
C25 C12 C22 128.8(3) . . ?
C25 C12 S2 111.2(3) . . ?
C22 C12 S2 120.0(3) . . ?
C14 C13 C7 116.4(3) . . ?
C14 C13 C26 124.5(3) . . ?
C7 C13 C26 119.1(3) . . ?
C10 C14 C13 121.4(3) . . ?
C10 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C19 C15 C16 127.4(3) . . ?
C19 C15 S2 109.8(3) . . ?
C16 C15 S2 122.4(3) . . ?
C26 C16 C15 125.7(3) . . ?
C26 C16 H16 117.2 . . ?
C15 C16 H16 117.2 . . ?
C5 C17 C24 113.0(3) . . ?
C5 C17 H17 123.5 . . ?
C24 C17 H17 123.5 . . ?
C24 C18 C20 126.8(3) . . ?
C24 C18 S3 109.7(3) . . ?
C20 C18 S3 123.4(3) . . ?
C15 C19 C25 114.0(3) . . ?
C15 C19 H19 123.0 . . ?
C25 C19 H19 123.0 . . ?
C21 C20 C18 126.7(3) . . ?
C21 C20 H20 116.6 . . ?
C18 C20 H20 116.6 . . ?
C20 C21 C9 126.8(3) . . ?
C20 C21 H21 116.6 . . ?
C9 C21 H21 116.6 . . ?
C23 C22 C12 128.0(3) . . ?
C23 C22 S1 110.5(3) . . ?
C12 C22 S1 121.4(3) . . ?
C22 C23 C29 111.8(4) . . ?
C22 C23 H23 124.1 . . ?
C29 C23 H23 124.1 . . ?
C18 C24 C17 114.4(3) . . ?
C18 C24 H24 122.8 . . ?
C17 C24 H24 122.8 . . ?
C12 C25 C19 112.8(3) . . ?
C12 C25 H25 123.6 . . ?
C19 C25 H25 123.6 . . ?
C16 C26 C13 127.7(3) . . ?
C16 C26 H26 116.2 . . ?
C13 C26 H26 116.2 . . ?
C28 C27 C1 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C1 C27 H27 119.3 . . ?
C9 C28 C27 121.5(3) . . ?
C9 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C32 C29 C23 113.5(4) . . ?
C32 C29 H29 123.3 . . ?
C23 C29 H29 123.3 . . ?
C31 C30 C6 113.2(4) . . ?
C31 C30 H30 123.4 . . ?
C6 C30 H30 123.4 . . ?
C30 C31 S4 113.7(3) . . ?
C30 C31 H31 123.2 . . ?
S4 C31 H31 123.2 . . ?
C29 C32 S1 112.1(4) . . ?
C29 C32 H32 124.0 . . ?
S1 C32 H32 124.0 . . ?

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
C27 C1 C2 C11 -177.6(3) . . . . ?
C8 C1 C2 C11 2.8(5) . . . . ?
C27 C1 C2 C10 2.7(5) . . . . ?
C8 C1 C2 C10 -176.9(3) . . . . ?
C31 S4 C3 C6 0.1(3) . . . . ?
C31 S4 C3 C5 174.4(3) . . . . ?
C6 C3 C5 C17 179.6(4) . . . . ?
S4 C3 C5 C17 6.3(5) . . . . ?
C6 C3 C5 S3 6.5(5) . . . . ?
S4 C3 C5 S3 -166.8(2) . . . . ?
C18 S3 C5 C17 -1.4(3) . . . . ?
C18 S3 C5 C3 172.8(3) . . . . ?
C5 C3 C6 C30 -174.8(4) . . . . ?
S4 C3 C6 C30 -1.0(4) . . . . ?
C9 C4 C8 C1 0.2(5) . . . . ?
C27 C1 C8 C4 1.1(5) . . . . ?
C2 C1 C8 C4 -179.3(3) . . . . ?
C8 C4 C9 C28 -1.6(5) . . . . ?
C8 C4 C9 C21 177.5(3) . . . . ?
C11 C2 C10 C14 -1.5(5) . . . . ?
C1 C2 C10 C14 178.2(3) . . . . ?
C13 C7 C11 C2 0.1(6) . . . . ?
C10 C2 C11 C7 1.3(5) . . . . ?
C1 C2 C11 C7 -178.4(3) . . . . ?
C15 S2 C12 C25 0.7(3) . . . . ?
C15 S2 C12 C22 -176.8(3) . . . . ?
C11 C7 C13 C14 -1.2(5) . . . . ?
C11 C7 C13 C26 -179.7(3) . . . . ?
C2 C10 C14 C13 0.4(6) . . . . ?
C7 C13 C14 C10 1.0(6) . . . . ?
C26 C13 C14 C10 179.3(4) . . . . ?
C12 S2 C15 C19 -0.9(3) . . . . ?
C12 S2 C15 C16 172.6(3) . . . . ?
C19 C15 C16 C26 174.4(4) . . . . ?
S2 C15 C16 C26 2.1(5) . . . . ?
C3 C5 C17 C24 -172.9(3) . . . . ?
S3 C5 C17 C24 0.8(4) . . . . ?
C5 S3 C18 C24 1.7(3) . . . . ?
C5 S3 C18 C20 -178.4(3) . . . . ?
C16 C15 C19 C25 -172.3(3) . . . . ?
S2 C15 C19 C25 0.9(4) . . . . ?
C24 C18 C20 C21 175.9(4) . . . . ?
S3 C18 C20 C21 -4.1(6) . . . . ?
C18 C20 C21 C9 -177.0(3) . . . . ?
C28 C9 C21 C20 175.8(4) . . . . ?
C4 C9 C21 C20 -3.3(6) . . . . ?
C25 C12 C22 C23 175.3(4) . . . . ?
S2 C12 C22 C23 -7.7(6) . . . . ?
C25 C12 C22 S1 -9.9(6) . . . . ?
S2 C12 C22 S1 167.2(2) . . . . ?
C32 S1 C22 C23 -0.2(4) . . . . ?
C32 S1 C22 C12 -175.9(4) . . . . ?
C12 C22 C23 C29 175.7(4) . . . . ?
S1 C22 C23 C29 0.3(5) . . . . ?
C20 C18 C24 C17 178.5(4) . . . . ?
S3 C18 C24 C17 -1.5(4) . . . . ?
C5 C17 C24 C18 0.5(5) . . . . ?
C22 C12 C25 C19 176.9(4) . . . . ?
S2 C12 C25 C19 -0.3(4) . . . . ?
C15 C19 C25 C12 -0.4(5) . . . . ?
C15 C16 C26 C13 -169.6(3) . . . . ?
C14 C13 C26 C16 0.8(6) . . . . ?
C7 C13 C26 C16 179.1(4) . . . . ?
C8 C1 C27 C28 -1.1(5) . . . . ?
C2 C1 C27 C28 179.3(3) . . . . ?
C4 C9 C28 C27 1.5(5) . . . . ?
C21 C9 C28 C27 -177.6(3) . . . . ?
C1 C27 C28 C9 -0.2(6) . . . . ?
C22 C23 C29 C32 -0.4(7) . . . . ?
C3 C6 C30 C31 1.6(6) . . . . ?
C6 C30 C31 S4 -1.5(6) . . . . ?
C3 S4 C31 C30 0.8(4) . . . . ?
C23 C29 C32 S1 0.3(7) . . . . ?
C22 S1 C32 C29 -0.1(5) . . . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_3t
_database_code_depnum_ccdc_archive 'CCDC 2052459'
loop_
_audit_author_name
_audit_author_address
BTTVB
;Tianjin University
China
;
_audit_update_record             
;
2020-12-25 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 S6'
_chemical_formula_sum            'C40 H26 S6'
_chemical_formula_weight         698.97
_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                   6.07960(10)
_cell_length_b                   7.7710(2)
_cell_length_c                   68.0504(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.547(2)
_cell_angle_gamma                90
_cell_volume                     3214.87(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5989
_cell_measurement_temperature    294.7(4)
_cell_measurement_theta_max      74.0870
_cell_measurement_theta_min      7.8510
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.1393
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            19464
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         5.200
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.7(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  89.00   0.50    9.00    --    0.00  82.00 120.00  236
  2  ω    -13.00  89.00   0.50    9.00    --    0.00  37.00   0.00  204
  3  ω     14.00 115.00   0.50   37.00    --   94.00 -61.00-180.00  202
  4  ω      7.00 104.00   0.50   37.00    --   94.00 -30.00  90.00  194
  5  ω     35.00 121.00   0.50   37.00    --   94.00 -82.00  30.00  172
  6  ω     86.00 114.00   0.50   37.00    --   94.00 -82.00  90.00   56
  7  ω    154.00 180.00   0.50   37.00    --   94.00   0.00  30.00   52
  8  ω      6.00  99.00   0.50   37.00    --   94.00 -61.00  30.00  186
  9  ω     73.00 101.00   0.50   37.00    --   94.00  61.00-150.00   56
 10  ω      5.00 150.00   0.50   37.00    --   94.00   0.00  30.00  290
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0784009000
_diffrn_orient_matrix_UB_12      0.0191674000
_diffrn_orient_matrix_UB_13      -0.0214783000
_diffrn_orient_matrix_UB_21      0.2400950000
_diffrn_orient_matrix_UB_22      -0.0107418000
_diffrn_orient_matrix_UB_23      -0.0069387000
_diffrn_orient_matrix_UB_31      -0.0207842000
_diffrn_orient_matrix_UB_32      -0.1970472000
_diffrn_orient_matrix_UB_33      -0.0017047000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3779
_reflns_number_total             5592
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5592
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.054
_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)+(0.1259P)²+2.7856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C13, C13B, C14, C27, C28, C28B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Sof(C13)=Sof(H13)=Sof(H14)=Sof(H27A)=Sof(C28)=Sof(H28)=1-FVAR(1)
 Sof(C13B)=Sof(H13A)=Sof(H13B)=Sof(H27)=Sof(C28B)=Sof(H28B)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C13B(H13A), C14(H14), C14(H13B), C16(H16), C17(H17), C19(H19), C20(H20),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27A), C27(H27), C28(H28),
 C28B(H28B), C30(H30), C31(H31), C34(H34), C35(H35), C38(H38), C39(H39),
 C40(H40)
;
_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 -0.5417(2) 0.4789(2) 0.52913(2) 0.0749(5) Uani 1 1 d . . . . .
S2 S -0.56976(17) 0.61876(16) 0.59128(2) 0.0556(4) Uani 1 1 d . . . . .
S3 S -0.0777(3) 0.4958(2) 0.63651(3) 0.0946(6) Uani 1 1 d . . . . .
S4 S 1.0748(3) 0.6220(2) 0.86270(3) 0.0919(6) Uani 1 1 d . . . . .
S5 S 1.56445(18) 0.49530(16) 0.90801(2) 0.0563(4) Uani 1 1 d . . . . .
S6 S 1.5317(2) 0.6239(2) 0.97041(2) 0.0744(5) Uani 1 1 d . . . . .
C1 C -0.6197(7) 0.5656(6) 0.55128(7) 0.0530(11) Uani 1 1 d . . . . .
C2 C -0.8186(7) 0.6525(6) 0.54935(6) 0.0521(11) Uani 1 1 d . . . . .
H2 H -0.889177 0.708226 0.559608 0.062 Uiso 1 1 calc R U . . .
C3 C -0.9011(9) 0.6454(7) 0.52963(8) 0.0671(13) Uani 1 1 d . . . . .
H3 H -1.032188 0.696593 0.525591 0.081 Uiso 1 1 calc R U . . .
C4 C -0.7707(9) 0.5581(8) 0.51770(8) 0.0715(14) Uani 1 1 d . . . . .
H4 H -0.801218 0.541810 0.504417 0.086 Uiso 1 1 calc R U . . .
C5 C -0.4846(7) 0.5422(6) 0.56887(7) 0.0516(11) Uani 1 1 d . . . . .
C6 C -0.2831(8) 0.4633(7) 0.57067(8) 0.0630(13) Uani 1 1 d . . . . .
H6 H -0.209397 0.414508 0.560126 0.076 Uiso 1 1 calc R U . . .
C7 C -0.1994(8) 0.4634(6) 0.58994(8) 0.0635(13) Uani 1 1 d . . . . .
H7 H -0.065138 0.414499 0.593488 0.076 Uiso 1 1 calc R U . . .
C8 C -0.3361(7) 0.5431(6) 0.60302(7) 0.0534(11) Uani 1 1 d . . . . .
C9 C -0.3090(8) 0.5666(6) 0.62414(8) 0.0615(13) Uani 1 1 d . . . . .
C10 C -0.4513(10) 0.6425(7) 0.63697(8) 0.0708(14) Uani 1 1 d . . . . .
H10 H -0.586875 0.687508 0.633164 0.085 Uiso 1 1 calc R U . . .
C11 C -0.3734(14) 0.6457(9) 0.65627(9) 0.098(2) Uani 1 1 d . . . . .
H11 H -0.452086 0.693781 0.666553 0.117 Uiso 1 1 calc R U . . .
C12 C -0.1713(13) 0.5719(9) 0.65874(9) 0.099(2) Uani 1 1 d . . . . .
C13 C -0.082(2) 0.5874(15) 0.67916(15) 0.092(3) Uani 0.698(16) 1 d . . P A 2
H13 H -0.177285 0.630995 0.688529 0.111 Uiso 0.698(16) 1 calc R U P A 2
C13B C 0.047(4) 0.514(3) 0.6703(4) 0.082(6) Uani 0.302(16) 1 d . . P A 1
H13A H 0.142333 0.440991 0.663664 0.099 Uiso 0.302(16) 1 calc R U P A 1
C14 C 0.0930(14) 0.5512(10) 0.68468(11) 0.114(3) Uani 1 1 d . . . . .
H14 H 0.180696 0.505841 0.674829 0.136 Uiso 0.698(16) 1 calc R U P A 2
H13B H -0.010659 0.637469 0.686594 0.136 Uiso 0.302(16) 1 calc R U P A 1
C15 C 0.2064(11) 0.5611(8) 0.70369(8) 0.0781(17) Uani 1 1 d . . . . .
C16 C 0.1243(9) 0.6420(8) 0.71996(10) 0.0776(16) Uani 1 1 d . . . . .
H16 H -0.010416 0.698094 0.718929 0.093 Uiso 1 1 calc R U . . .
C17 C 0.2353(8) 0.6432(7) 0.73799(8) 0.0634(13) Uani 1 1 d . . . . .
H17 H 0.174038 0.699744 0.748673 0.076 Uiso 1 1 calc R U . . .
C18 C 0.4377(7) 0.5601(5) 0.74010(6) 0.0494(10) Uani 1 1 d . . . . .
C19 C 0.5205(9) 0.4798(7) 0.72374(7) 0.0623(12) Uani 1 1 d . . . . .
H19 H 0.655373 0.423886 0.724734 0.075 Uiso 1 1 calc R U . . .
C20 C 0.4097(10) 0.4794(7) 0.70581(7) 0.0715(15) Uani 1 1 d . . . . .
H20 H 0.471664 0.424011 0.695081 0.086 Uiso 1 1 calc R U . . .
C21 C 0.5567(7) 0.5598(6) 0.75925(6) 0.0481(10) Uani 1 1 d . . . . .
C22 C 0.4732(8) 0.6400(6) 0.77567(7) 0.0591(12) Uani 1 1 d . . . . .
H22 H 0.338416 0.696089 0.774718 0.071 Uiso 1 1 calc R U . . .
C23 C 0.5852(10) 0.6393(7) 0.79361(7) 0.0719(15) Uani 1 1 d . . . . .
H23 H 0.522561 0.693288 0.804389 0.086 Uiso 1 1 calc R U . . .
C24 C 0.7876(11) 0.5601(8) 0.79573(8) 0.0770(17) Uani 1 1 d . . . . .
C25 C 0.8701(9) 0.4780(8) 0.77954(10) 0.0791(17) Uani 1 1 d . . . . .
H25 H 1.004137 0.421008 0.780678 0.095 Uiso 1 1 calc R U . . .
C26 C 0.7598(8) 0.4769(7) 0.76131(8) 0.0660(13) Uani 1 1 d . . . . .
H26 H 0.821716 0.421044 0.750617 0.079 Uiso 1 1 calc R U . . .
C27 C 0.9030(13) 0.5683(10) 0.81482(11) 0.113(3) Uani 1 1 d . . . . .
H27A H 0.815348 0.611376 0.824804 0.135 Uiso 0.698(16) 1 calc R U P A 2
H27 H 1.006770 0.482133 0.812909 0.135 Uiso 0.302(16) 1 calc R U P A 1
C28 C 1.078(2) 0.5333(14) 0.82014(15) 0.090(3) Uani 0.698(16) 1 d . . P A 2
H28 H 1.172716 0.492336 0.810562 0.109 Uiso 0.698(16) 1 calc R U P A 2
C28B C 0.945(4) 0.604(3) 0.8285(4) 0.088(6) Uani 0.302(16) 1 d . . P A 1
H28B H 0.848902 0.677160 0.835071 0.106 Uiso 0.302(16) 1 calc R U P A 1
C29 C 1.1715(14) 0.5453(9) 0.84043(9) 0.101(3) Uani 1 1 d . . . . .
C30 C 1.3718(14) 0.4731(9) 0.84304(9) 0.097(2) Uani 1 1 d . . . . .
H30 H 1.451566 0.425573 0.832788 0.116 Uiso 1 1 calc R U . . .
C31 C 1.4480(10) 0.4760(7) 0.86222(8) 0.0705(14) Uani 1 1 d . . . . .
H31 H 1.583355 0.430836 0.866065 0.085 Uiso 1 1 calc R U . . .
C32 C 1.3059(8) 0.5513(6) 0.87500(7) 0.0602(13) Uani 1 1 d . . . . .
C33 C 1.3309(7) 0.5726(6) 0.89620(7) 0.0520(11) Uani 1 1 d . . . . .
C34 C 1.1948(7) 0.6492(6) 0.90935(8) 0.0610(12) Uani 1 1 d . . . . .
H34 H 1.060100 0.697586 0.905873 0.073 Uiso 1 1 calc R U . . .
C35 C 1.2774(8) 0.6479(6) 0.92856(8) 0.0619(12) Uani 1 1 d . . . . .
H35 H 1.203176 0.696282 0.939095 0.074 Uiso 1 1 calc R U . . .
C36 C 1.4772(7) 0.5690(6) 0.93046(7) 0.0506(10) Uani 1 1 d . . . . .
C37 C 1.6104(8) 0.5424(6) 0.94809(7) 0.0535(11) Uani 1 1 d . . . . .
C38 C 1.8088(7) 0.4567(6) 0.94983(7) 0.0557(11) Uani 1 1 d . . . . .
H38 H 1.880295 0.403857 0.939427 0.067 Uiso 1 1 calc R U . . .
C39 C 1.8904(9) 0.4594(8) 0.96952(8) 0.0708(14) Uani 1 1 d . . . . .
H39 H 2.021784 0.407974 0.973431 0.085 Uiso 1 1 calc R U . . .
C40 C 1.7586(10) 0.5432(8) 0.98171(8) 0.0756(15) Uani 1 1 d . . . . .
H40 H 1.788063 0.556189 0.995062 0.091 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 C1 1.721(5) . ?
S1 C4 1.703(6) . ?
S2 C5 1.721(5) . ?
S2 C8 1.726(4) . ?
S3 C9 1.723(5) . ?
S3 C12 1.726(8) . ?
S4 C29 1.736(8) . ?
S4 C32 1.719(5) . ?
S5 C33 1.732(4) . ?
S5 C36 1.720(5) . ?
S6 C37 1.719(5) . ?
S6 C40 1.693(6) . ?
C1 C2 1.390(6) . ?
C1 C5 1.456(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.429(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.327(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(7) . ?
C8 C9 1.457(7) . ?
C9 C10 1.368(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(11) . ?
C12 C13 1.492(10) . ?
C12 C13B 1.599(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.158(14) . ?
C13B H13A 0.9300 . ?
C13B C14 1.06(2) . ?
C14 H14 0.9300 . ?
C14 H13B 0.9300 . ?
C14 C15 1.462(7) . ?
C15 C16 1.371(9) . ?
C15 C20 1.396(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(6) . ?
C18 C19 1.376(7) . ?
C18 C21 1.484(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(7) . ?
C21 C26 1.399(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(9) . ?
C24 C25 1.372(9) . ?
C24 C27 1.472(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.405(7) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.153(14) . ?
C27 C28B 1.01(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.492(9) . ?
C28B H28B 0.9300 . ?
C28B C29 1.655(19) . ?
C29 C30 1.351(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(8) . ?
C32 C33 1.459(7) . ?
C33 C34 1.362(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.396(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(6) . ?
C36 C37 1.455(6) . ?
C37 C38 1.382(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.425(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.329(8) . ?
C40 H40 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
C4 S1 C1 91.6(2) . . ?
C5 S2 C8 92.2(2) . . ?
C9 S3 C12 92.5(3) . . ?
C32 S4 C29 91.9(3) . . ?
C36 S5 C33 92.2(2) . . ?
C40 S6 C37 91.8(3) . . ?
C2 C1 S1 110.7(3) . . ?
C2 C1 C5 128.4(4) . . ?
C5 C1 S1 120.9(4) . . ?
C1 C2 H2 124.2 . . ?
C1 C2 C3 111.6(4) . . ?
C3 C2 H2 124.2 . . ?
C2 C3 H3 123.6 . . ?
C4 C3 C2 112.8(5) . . ?
C4 C3 H3 123.6 . . ?
S1 C4 H4 123.3 . . ?
C3 C4 S1 113.3(4) . . ?
C3 C4 H4 123.3 . . ?
C1 C5 S2 120.9(3) . . ?
C6 C5 S2 110.5(4) . . ?
C6 C5 C1 128.6(5) . . ?
C5 C6 H6 123.3 . . ?
C5 C6 C7 113.5(5) . . ?
C7 C6 H6 123.3 . . ?
C6 C7 H7 123.5 . . ?
C8 C7 C6 113.0(4) . . ?
C8 C7 H7 123.5 . . ?
C7 C8 S2 110.8(4) . . ?
C7 C8 C9 129.3(4) . . ?
C9 C8 S2 119.9(4) . . ?
C8 C9 S3 121.7(4) . . ?
C10 C9 S3 110.1(4) . . ?
C10 C9 C8 128.1(4) . . ?
C9 C10 H10 123.3 . . ?
C9 C10 C11 113.5(6) . . ?
C11 C10 H10 123.3 . . ?
C10 C11 H11 123.0 . . ?
C12 C11 C10 114.0(7) . . ?
C12 C11 H11 123.0 . . ?
C11 C12 S3 109.9(4) . . ?
C11 C12 C13 113.6(9) . . ?
C11 C12 C13B 157.0(14) . . ?
C13 C12 S3 136.3(9) . . ?
C13B C12 S3 93.1(13) . . ?
C12 C13 H13 116.3 . . ?
C14 C13 C12 127.4(14) . . ?
C14 C13 H13 116.3 . . ?
C12 C13B H13A 117.0 . . ?
C14 C13B C12 126(3) . . ?
C14 C13B H13A 117.0 . . ?
C13 C14 H14 112.9 . . ?
C13 C14 C15 134.2(11) . . ?
C13B C14 H13B 98.8 . . ?
C13B C14 C15 162.4(19) . . ?
C15 C14 H14 112.9 . . ?
C15 C14 H13B 98.8 . . ?
C16 C15 C14 124.5(7) . . ?
C16 C15 C20 117.0(5) . . ?
C20 C15 C14 118.5(7) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.5(5) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C21 120.8(4) . . ?
C19 C18 C17 117.1(4) . . ?
C19 C18 C21 122.1(4) . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.3(5) . . ?
C20 C19 H19 118.8 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C18 122.0(4) . . ?
C22 C21 C26 117.2(4) . . ?
C26 C21 C18 120.7(4) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C27 119.3(7) . . ?
C25 C24 C23 117.1(5) . . ?
C25 C24 C27 123.7(7) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.5(5) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C25 120.0(5) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C27 H27A 112.9 . . ?
C24 C27 H27 99.4 . . ?
C28 C27 C24 134.2(11) . . ?
C28 C27 H27A 112.9 . . ?
C28B C27 C24 161(2) . . ?
C28B C27 H27 99.4 . . ?
C27 C28 H28 115.9 . . ?
C27 C28 C29 128.2(14) . . ?
C29 C28 H28 115.9 . . ?
C27 C28B H28B 117.3 . . ?
C27 C28B C29 125(3) . . ?
C29 C28B H28B 117.3 . . ?
C28 C29 S4 134.4(9) . . ?
C28B C29 S4 92.6(13) . . ?
C30 C29 S4 109.9(4) . . ?
C30 C29 C28 115.5(9) . . ?
C30 C29 C28B 157.5(14) . . ?
C29 C30 H30 122.9 . . ?
C29 C30 C31 114.3(7) . . ?
C31 C30 H30 122.9 . . ?
C30 C31 H31 123.2 . . ?
C32 C31 C30 113.6(6) . . ?
C32 C31 H31 123.2 . . ?
C31 C32 S4 110.3(4) . . ?
C31 C32 C33 128.2(4) . . ?
C33 C32 S4 121.5(4) . . ?
C32 C33 S5 119.8(4) . . ?
C34 C33 S5 110.3(3) . . ?
C34 C33 C32 129.9(4) . . ?
C33 C34 H34 123.3 . . ?
C33 C34 C35 113.4(4) . . ?
C35 C34 H34 123.3 . . ?
C34 C35 H35 123.1 . . ?
C36 C35 C34 113.8(5) . . ?
C36 C35 H35 123.1 . . ?
C35 C36 S5 110.3(4) . . ?
C35 C36 C37 129.0(5) . . ?
C37 C36 S5 120.7(3) . . ?
C36 C37 S6 121.2(4) . . ?
C38 C37 S6 110.6(3) . . ?
C38 C37 C36 128.2(4) . . ?
C37 C38 H38 124.2 . . ?
C37 C38 C39 111.7(5) . . ?
C39 C38 H38 124.2 . . ?
C38 C39 H39 123.6 . . ?
C40 C39 C38 112.8(5) . . ?
C40 C39 H39 123.6 . . ?
S6 C40 H40 123.5 . . ?
C39 C40 S6 113.1(4) . . ?
C39 C40 H40 123.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -0.1(5) . . . . ?
S1 C1 C5 S2 -176.5(3) . . . . ?
S1 C1 C5 C6 3.9(7) . . . . ?
S2 C5 C6 C7 0.5(5) . . . . ?
S2 C8 C9 S3 -179.2(3) . . . . ?
S2 C8 C9 C10 1.0(8) . . . . ?
S3 C9 C10 C11 1.0(6) . . . . ?
S3 C12 C13 C14 2.9(15) . . . . ?
S3 C12 C13B C14 167.5(18) . . . . ?
S4 C29 C30 C31 0.6(7) . . . . ?
S4 C32 C33 S5 178.7(3) . . . . ?
S4 C32 C33 C34 -2.0(8) . . . . ?
S5 C33 C34 C35 0.7(6) . . . . ?
S5 C36 C37 S6 176.9(3) . . . . ?
S5 C36 C37 C38 -1.9(7) . . . . ?
S6 C37 C38 C39 0.4(5) . . . . ?
C1 S1 C4 C3 0.0(5) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C1 C5 C6 C7 -179.8(5) . . . . ?
C2 C1 C5 S2 2.9(7) . . . . ?
C2 C1 C5 C6 -176.7(5) . . . . ?
C2 C3 C4 S1 0.0(6) . . . . ?
C4 S1 C1 C2 0.1(4) . . . . ?
C4 S1 C1 C5 179.6(4) . . . . ?
C5 S2 C8 C7 0.3(4) . . . . ?
C5 S2 C8 C9 -178.8(4) . . . . ?
C5 C1 C2 C3 -179.5(5) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C7 C8 S2 -0.1(5) . . . . ?
C6 C7 C8 C9 178.9(5) . . . . ?
C7 C8 C9 S3 1.8(7) . . . . ?
C7 C8 C9 C10 -177.9(5) . . . . ?
C8 S2 C5 C1 179.8(4) . . . . ?
C8 S2 C5 C6 -0.5(4) . . . . ?
C8 C9 C10 C11 -179.3(5) . . . . ?
C9 S3 C12 C11 0.8(5) . . . . ?
C9 S3 C12 C13 -174.1(8) . . . . ?
C9 S3 C12 C13B -177.7(7) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 S3 -0.4(7) . . . . ?
C10 C11 C12 C13 175.7(6) . . . . ?
C10 C11 C12 C13B 176(2) . . . . ?
C11 C12 C13 C14 -171.9(9) . . . . ?
C11 C12 C13B C14 -9(4) . . . . ?
C12 S3 C9 C8 179.2(4) . . . . ?
C12 S3 C9 C10 -1.0(4) . . . . ?
C12 C13 C14 C15 178.6(7) . . . . ?
C12 C13B C14 C15 169(3) . . . . ?
C13 C14 C15 C16 -8.4(14) . . . . ?
C13 C14 C15 C20 169.8(10) . . . . ?
C13B C14 C15 C16 -164(4) . . . . ?
C13B C14 C15 C20 14(5) . . . . ?
C14 C15 C16 C17 177.8(6) . . . . ?
C14 C15 C20 C19 -177.7(5) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C16 C15 C20 C19 0.6(8) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C16 C17 C18 C21 -179.7(5) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C17 C18 C21 C22 0.3(7) . . . . ?
C17 C18 C21 C26 -179.8(5) . . . . ?
C18 C19 C20 C15 -0.3(8) . . . . ?
C18 C21 C22 C23 179.9(5) . . . . ?
C18 C21 C26 C25 180.0(5) . . . . ?
C19 C18 C21 C22 -179.8(5) . . . . ?
C19 C18 C21 C26 0.1(7) . . . . ?
C20 C15 C16 C17 -0.4(8) . . . . ?
C21 C18 C19 C20 179.9(5) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C22 C21 C26 C25 -0.2(7) . . . . ?
C22 C23 C24 C25 -1.8(8) . . . . ?
C22 C23 C24 C27 177.8(5) . . . . ?
C23 C24 C25 C26 1.7(8) . . . . ?
C23 C24 C27 C28 -169.5(10) . . . . ?
C23 C24 C27 C28B -15(5) . . . . ?
C24 C25 C26 C21 -0.8(9) . . . . ?
C24 C27 C28 C29 -178.5(7) . . . . ?
C24 C27 C28B C29 -169(3) . . . . ?
C25 C24 C27 C28 10.1(13) . . . . ?
C25 C24 C27 C28B 164(5) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C27 C24 C25 C26 -177.9(6) . . . . ?
C27 C28 C29 S4 -4.3(15) . . . . ?
C27 C28 C29 C30 171.1(9) . . . . ?
C27 C28B C29 S4 -168(2) . . . . ?
C27 C28B C29 C30 9(4) . . . . ?
C28 C29 C30 C31 -175.9(6) . . . . ?
C28B C29 C30 C31 -175(2) . . . . ?
C29 S4 C32 C31 0.9(4) . . . . ?
C29 S4 C32 C33 -178.3(4) . . . . ?
C29 C30 C31 C32 0.1(8) . . . . ?
C30 C31 C32 S4 -0.8(6) . . . . ?
C30 C31 C32 C33 178.5(5) . . . . ?
C31 C32 C33 S5 -0.4(7) . . . . ?
C31 C32 C33 C34 178.8(5) . . . . ?
C32 S4 C29 C28 174.7(7) . . . . ?
C32 S4 C29 C28B 177.6(8) . . . . ?
C32 S4 C29 C30 -0.9(5) . . . . ?
C32 C33 C34 C35 -178.6(5) . . . . ?
C33 S5 C36 C35 0.3(4) . . . . ?
C33 S5 C36 C37 179.8(4) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C34 C35 C36 S5 0.1(6) . . . . ?
C34 C35 C36 C37 -179.4(5) . . . . ?
C35 C36 C37 S6 -3.7(7) . . . . ?
C35 C36 C37 C38 177.5(5) . . . . ?
C36 S5 C33 C32 178.8(4) . . . . ?
C36 S5 C33 C34 -0.6(4) . . . . ?
C36 C37 C38 C39 179.3(5) . . . . ?
C37 S6 C40 C39 0.4(5) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
C38 C39 C40 S6 -0.2(7) . . . . ?
C40 S6 C37 C36 -179.5(4) . . . . ?
C40 S6 C37 C38 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 52.663
_oxdiff_exptl_absorpt_empirical_full_min 0.294
