# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2279501'
_audit_update_record             
;
2025-01-15 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-02-22
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 S4 Se2 Si2'
_chemical_formula_sum            'C24 H22 S4 Se2 Si2'
_chemical_formula_weight         652.75
_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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   8.8102(5)
_cell_length_b                   10.1941(5)
_cell_length_c                   16.2665(8)
_cell_angle_alpha                75.050(2)
_cell_angle_beta                 86.915(2)
_cell_angle_gamma                69.847(2)
_cell_volume                     1324.07(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8232
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      2.465
_shelx_estimated_absorpt_T_max   0.680
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1281 before and 0.0514 after correction. The '
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.2
_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  0.0474
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29058
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4982
_reflns_number_total             6605
_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 (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6605
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.021
_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)+(0.0263P)²+0.8212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 Si1B-C3 \\sim Si1A-C3 
 with sigma of 0.02 
3. Rigid body (RIGU) restrains 
 C23A, C24A, C21A, Si1A 
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 
 C21B, C23B, C24B, Si1B 
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 
4. Others 
 Sof(Si1B)=Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23B)=Sof(H23A)= 
 Sof(H23B)=Sof(H23C)=Sof(C24B)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(1) 
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)= 
 Sof(H24F)=Sof(Si1A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=FVAR(1) 
5.a Aromatic/amide H refined with riding coordinates: 
 C2(H2), C8(H8), C11(H11), C16(H16) 
5.b Idealised Me refined as rotating group: 
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21B(H21A,H21B,H21C), C22(H22A,H22B, 
 H22C), C23B(H23A,H23B,H23C), C24B(H24A,H24B,H24C), C23A(H23D,H23E,H23F), 
 C24A(H24D,H24E,H24F), C21A(H21D,H21E,H21F) 
;
_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
C1 C 0.4484(3) 0.4912(3) 0.71913(16) 0.0265(5) Uani 1 1 d . . . . .
S1 S 0.33211(8) 0.36128(7) 0.85175(4) 0.03200(15) Uani 1 1 d . . . . .
Se1 Se 0.69948(3) 0.23776(3) 0.78450(2) 0.04130(9) Uani 1 1 d . . . . .
Si1B Si -0.0138(7) 0.5966(11) 0.8140(4) 0.0290(16) Uani 0.518(16) 1 d D U P A 2
C2 C 0.2801(3) 0.5734(3) 0.71886(15) 0.0255(5) Uani 1 1 d . . . . .
H2 H 0.228110 0.658563 0.675708 0.031 Uiso 1 1 calc R . . . .
S2 S 0.37929(10) 0.92822(8) 0.38918(4) 0.03844(17) Uani 1 1 d . . . . .
Se2 Se 0.13931(4) 1.11502(3) 0.50930(2) 0.04056(9) Uani 1 1 d . . . . .
Si2 Si 0.35863(10) 0.87935(8) 0.88800(5) 0.03254(17) Uani 1 1 d . . . . .
C3 C 0.2007(3) 0.5189(3) 0.78596(16) 0.0273(5) Uani 1 1 d D . . . .
S3 S 0.15637(10) 1.06658(7) 0.71691(4) 0.04153(18) Uani 1 1 d . . . . .
C4 C 0.3704(3) 0.8425(3) 0.55472(16) 0.0287(5) Uani 1 1 d . . . . .
S4 S 0.85149(9) 0.34959(9) 0.60486(5) 0.04354(19) Uani 1 1 d . . . . .
C5 C 0.5776(3) 0.4950(3) 0.66053(16) 0.0286(5) Uani 1 1 d . . . . .
C6 C 0.4943(3) 0.7238(3) 0.53002(16) 0.0281(5) Uani 1 1 d . . . . .
C7 C 0.3222(3) 0.8827(3) 0.63400(16) 0.0288(5) Uani 1 1 d . . . . .
C8 C 0.3816(3) 0.8253(3) 0.72063(16) 0.0283(5) Uani 1 1 d . . . . .
H8 H 0.466629 0.735444 0.739791 0.034 Uiso 1 1 calc R . . . .
C9 C 0.5926(3) 0.5837(3) 0.57757(16) 0.0283(5) Uani 1 1 d . . . . .
C10 C 0.4909(3) 0.3714(3) 0.78795(17) 0.0311(6) Uani 1 1 d . . . . .
C11 C 0.7611(3) 0.5588(3) 0.45151(18) 0.0371(6) Uani 1 1 d . . . . .
H11 H 0.856913 0.507118 0.427743 0.045 Uiso 1 1 calc R . . . .
C12 C 0.7299(3) 0.5113(3) 0.53729(17) 0.0327(6) Uani 1 1 d . . . . .
C13 C 0.2972(3) 0.9531(3) 0.48459(16) 0.0316(6) Uani 1 1 d . . . . .
C14 C 0.3057(3) 0.9105(3) 0.77351(16) 0.0319(6) Uani 1 1 d . . . . .
C15 C 0.2004(3) 1.0154(3) 0.62336(16) 0.0342(6) Uani 1 1 d . . . . .
C16 C 0.6505(4) 0.6814(3) 0.40263(18) 0.0382(7) Uani 1 1 d . . . . .
H16 H 0.662311 0.710727 0.342977 0.046 Uiso 1 1 calc R . . . .
C17 C 0.5196(3) 0.7630(3) 0.44199(17) 0.0335(6) Uani 1 1 d . . . . .
C18 C 0.7113(3) 0.3707(3) 0.68266(17) 0.0338(6) Uani 1 1 d . . . . .
C19 C 0.5316(4) 0.9415(3) 0.8932(2) 0.0470(8) Uani 1 1 d . . . . .
H19A H 0.615758 0.900798 0.855855 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.575694 0.909184 0.951892 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.494750 1.047216 0.874615 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.1830(4) 0.9858(4) 0.9398(2) 0.0534(9) Uani 1 1 d . . . . .
H20A H 0.155120 1.088838 0.911490 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.211026 0.969030 0.999983 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.090190 0.955637 0.935107 0.080 Uiso 1 1 calc GR . . . .
C21B C -0.132(3) 0.691(2) 0.7133(13) 0.054(4) Uani 0.518(16) 1 d . U P A 2
H21A H -0.081924 0.757572 0.678056 0.081 Uiso 0.518(16) 1 calc GR . P A 2
H21B H -0.242705 0.745941 0.725224 0.081 Uiso 0.518(16) 1 calc GR . P A 2
H21C H -0.134591 0.620462 0.682921 0.081 Uiso 0.518(16) 1 calc GR . P A 2
C22 C 0.4206(5) 0.6811(3) 0.9375(2) 0.0631(11) Uani 1 1 d . . . . .
H22A H 0.327853 0.649255 0.936392 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.458206 0.660397 0.996650 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.508178 0.629484 0.905613 0.095 Uiso 1 1 calc GR . . . .
C23B C -0.0138(9) 0.7551(11) 0.8647(7) 0.045(2) Uani 0.518(16) 1 d . U P A 2
H23A H 0.063144 0.715121 0.913687 0.067 Uiso 0.518(16) 1 calc GR . P A 2
H23B H -0.122538 0.800640 0.883423 0.067 Uiso 0.518(16) 1 calc GR . P A 2
H23C H 0.017873 0.827363 0.822017 0.067 Uiso 0.518(16) 1 calc GR . P A 2
C24B C -0.0884(12) 0.4355(10) 0.8522(9) 0.062(3) Uani 0.518(16) 1 d . U P A 2
H24A H -0.073541 0.383831 0.807568 0.093 Uiso 0.518(16) 1 calc GR . P A 2
H24B H -0.203341 0.470600 0.864546 0.093 Uiso 0.518(16) 1 calc GR . P A 2
H24C H -0.026253 0.369979 0.903832 0.093 Uiso 0.518(16) 1 calc GR . P A 2
C23A C -0.0298(10) 0.6799(14) 0.9010(7) 0.055(3) Uani 0.482(16) 1 d . U P A 1
H23D H 0.054280 0.614629 0.944214 0.082 Uiso 0.482(16) 1 calc GR . P A 1
H23E H -0.136587 0.691397 0.925052 0.082 Uiso 0.482(16) 1 calc GR . P A 1
H23F H -0.015711 0.774338 0.882960 0.082 Uiso 0.482(16) 1 calc GR . P A 1
C24A C -0.0835(11) 0.4764(11) 0.8885(7) 0.051(2) Uani 0.482(16) 1 d . U P A 1
H24D H -0.084687 0.400242 0.862318 0.076 Uiso 0.482(16) 1 calc GR . P A 1
H24E H -0.192981 0.524997 0.905100 0.076 Uiso 0.482(16) 1 calc GR . P A 1
H24F H -0.010281 0.433488 0.939031 0.076 Uiso 0.482(16) 1 calc GR . P A 1
Si1A Si -0.0141(9) 0.6069(13) 0.8126(5) 0.039(2) Uani 0.482(16) 1 d D U P A 1
C21A C -0.129(2) 0.719(2) 0.7140(12) 0.067(6) Uani 0.482(16) 1 d . U P A 1
H21D H -0.090405 0.799879 0.690503 0.101 Uiso 0.482(16) 1 calc GR . P A 1
H21E H -0.243836 0.755669 0.725665 0.101 Uiso 0.482(16) 1 calc GR . P A 1
H21F H -0.113349 0.660446 0.672731 0.101 Uiso 0.482(16) 1 calc GR . P A 1


_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
C1 C2 1.429(3) . ?
C1 C5 1.449(4) . ?
C1 C10 1.382(3) . ?
S1 C3 1.741(2) . ?
S1 C10 1.712(3) . ?
Se1 C10 1.882(3) . ?
Se1 C18 1.874(3) . ?
Si1B C3 1.862(7) . ?
Si1B C21B 1.837(19) . ?
Si1B C23B 1.995(12) . ?
Si1B C24B 1.920(13) . ?
C2 C3 1.365(4) . ?
S2 C13 1.718(3) . ?
S2 C17 1.742(3) . ?
Se2 C13 1.877(3) . ?
Se2 C15 1.877(3) . ?
Si2 C14 1.864(3) . ?
Si2 C19 1.854(3) . ?
Si2 C20 1.859(3) . ?
Si2 C22 1.865(3) . ?
C3 Si1A 1.875(8) . ?
S3 C14 1.744(3) . ?
S3 C15 1.716(3) . ?
C4 C6 1.453(4) . ?
C4 C7 1.451(4) . ?
C4 C13 1.379(3) . ?
S4 C12 1.746(3) . ?
S4 C18 1.721(3) . ?
C5 C9 1.446(4) . ?
C5 C18 1.379(4) . ?
C6 C9 1.427(4) . ?
C6 C17 1.411(4) . ?
C7 C8 1.430(3) . ?
C7 C15 1.382(4) . ?
C8 C14 1.365(4) . ?
C9 C12 1.409(4) . ?
C11 C12 1.400(4) . ?
C11 C16 1.370(4) . ?
C16 C17 1.402(4) . ?
C23A Si1A 1.762(12) . ?
C24A Si1A 1.817(14) . ?
Si1A C21A 1.824(18) . ?

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
C2 C1 C5 135.3(2) . . ?
C10 C1 C2 110.7(2) . . ?
C10 C1 C5 113.6(2) . . ?
C10 S1 C3 91.61(12) . . ?
C18 Se1 C10 84.22(11) . . ?
C3 Si1B C23B 103.7(5) . . ?
C3 Si1B C24B 105.7(6) . . ?
C21B Si1B C3 106.9(8) . . ?
C21B Si1B C23B 104.2(9) . . ?
C21B Si1B C24B 101.0(9) . . ?
C24B Si1B C23B 133.3(8) . . ?
C3 C2 C1 114.2(2) . . ?
C13 S2 C17 90.16(13) . . ?
C13 Se2 C15 84.63(11) . . ?
C14 Si2 C22 107.59(14) . . ?
C19 Si2 C14 107.79(14) . . ?
C19 Si2 C20 109.40(15) . . ?
C19 Si2 C22 109.70(17) . . ?
C20 Si2 C14 109.63(14) . . ?
C20 Si2 C22 112.61(18) . . ?
S1 C3 Si1B 120.8(3) . . ?
S1 C3 Si1A 123.0(3) . . ?
C2 C3 S1 110.66(18) . . ?
C2 C3 Si1B 128.5(3) . . ?
C2 C3 Si1A 126.1(4) . . ?
C15 S3 C14 91.85(13) . . ?
C7 C4 C6 135.6(2) . . ?
C13 C4 C6 111.4(2) . . ?
C13 C4 C7 112.2(2) . . ?
C18 S4 C12 90.30(13) . . ?
C9 C5 C1 135.8(2) . . ?
C18 C5 C1 111.9(2) . . ?
C18 C5 C9 111.3(2) . . ?
C9 C6 C4 132.4(2) . . ?
C17 C6 C4 110.2(2) . . ?
C17 C6 C9 117.4(2) . . ?
C8 C7 C4 135.3(2) . . ?
C15 C7 C4 113.5(2) . . ?
C15 C7 C8 110.9(2) . . ?
C14 C8 C7 114.4(2) . . ?
C6 C9 C5 132.6(2) . . ?
C12 C9 C5 111.0(2) . . ?
C12 C9 C6 116.4(2) . . ?
C1 C10 S1 112.88(19) . . ?
C1 C10 Se1 114.38(19) . . ?
S1 C10 Se1 131.94(15) . . ?
C16 C11 C12 118.5(3) . . ?
C9 C12 S4 112.4(2) . . ?
C11 C12 S4 123.5(2) . . ?
C11 C12 C9 124.1(3) . . ?
S2 C13 Se2 129.97(15) . . ?
C4 C13 S2 114.6(2) . . ?
C4 C13 Se2 115.02(19) . . ?
S3 C14 Si2 122.55(15) . . ?
C8 C14 Si2 126.9(2) . . ?
C8 C14 S3 110.36(19) . . ?
S3 C15 Se2 132.42(15) . . ?
C7 C15 Se2 114.3(2) . . ?
C7 C15 S3 112.53(19) . . ?
C11 C16 C17 119.0(3) . . ?
C6 C17 S2 113.0(2) . . ?
C16 C17 S2 123.8(2) . . ?
C16 C17 C6 123.1(3) . . ?
S4 C18 Se1 129.08(15) . . ?
C5 C18 Se1 115.7(2) . . ?
C5 C18 S4 114.5(2) . . ?
C23A Si1A C3 113.0(5) . . ?
C23A Si1A C24A 81.7(9) . . ?
C23A Si1A C21A 119.6(10) . . ?
C24A Si1A C3 110.1(6) . . ?
C24A Si1A C21A 122.0(10) . . ?
C21A Si1A C3 108.4(8) . . ?


_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2417281'
_audit_update_record             
;
2025-01-15 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2023-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H21 S Se2 Si2, C14 H20 S Se2 Si2'
_chemical_formula_sum            'C28 H41 S2 Se4 Si4'
_chemical_formula_weight         869.93
_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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   6.1671(8)
_cell_length_b                   20.766(3)
_cell_length_c                   29.295(4)
_cell_angle_alpha                90
_cell_angle_beta                 89.123(4)
_cell_angle_gamma                90
_cell_volume                     3751.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      24.948
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.657
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    4.168
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.3944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0701 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8016.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.202
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4551
_reflns_number_total             6636
_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         4.252
_refine_diff_density_min         -2.906
_refine_diff_density_rms         0.343
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.1070
_refine_ls_restrained_S_all      1.478
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3527
_refine_ls_wR_factor_ref         0.3710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C16(H16), C28(H28)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C3(H3A,H3B,H3C), C9(H9A,H9B,
 H9C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C27(H27A,
 H27B,H27C)
;
_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
Se1 Se 0.8386(2) 0.87528(7) 0.38599(4) 0.0567(5) Uani 1 1 d . . . . .
Se2 Se 1.1837(2) 0.74805(8) 0.39270(5) 0.0733(6) Uani 1 1 d . . . . .
S2 S 0.4298(4) 0.90433(13) 0.31537(8) 0.0367(6) Uani 1 1 d . . . . .
Si2 Si 1.2719(6) 0.60800(18) 0.34725(13) 0.0584(9) Uani 1 1 d . . . . .
Si4 Si 0.2014(5) 0.8558(2) 0.22509(11) 0.0549(9) Uani 1 1 d . . . . .
C1 C 0.6734(15) 0.8008(5) 0.3162(4) 0.043(3) Uani 1 1 d . . . . .
C4 C 0.8597(17) 0.7646(5) 0.3360(4) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.075(2) 0.7790(8) 0.2087(5) 0.080(4) Uani 1 1 d . . . . .
H5A H 0.184742 0.746507 0.205414 0.119 Uiso 1 1 calc R U . . .
H5B H 0.001878 0.784301 0.180229 0.119 Uiso 1 1 calc R U . . .
H5C H -0.027938 0.766171 0.231892 0.119 Uiso 1 1 calc R U . . .
C6 C 0.6436(17) 0.8596(6) 0.3386(4) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.9456(18) 0.7028(6) 0.3231(4) 0.053(3) Uani 1 1 d . . . . .
H8A H 0.830925 0.670889 0.325138 0.064 Uiso 1 1 calc R U . . .
H8B H 0.995960 0.704515 0.291578 0.064 Uiso 1 1 calc R U . . .
C11 C 0.377(3) 0.8841(10) 0.1782(5) 0.100(6) Uani 1 1 d . . . . .
H11A H 0.446269 0.847879 0.163683 0.149 Uiso 1 1 calc R U . . .
H11B H 0.485889 0.912401 0.190053 0.149 Uiso 1 1 calc R U . . .
H11C H 0.291904 0.906825 0.156316 0.149 Uiso 1 1 calc R U . . .
C14 C 0.957(2) 0.7940(6) 0.3701(4) 0.053(3) Uani 1 1 d . . . . .
C17 C -0.009(2) 0.9170(7) 0.2420(5) 0.075(4) Uani 1 1 d . . . . .
H17A H -0.142772 0.907305 0.227132 0.112 Uiso 1 1 calc R U . . .
H17B H 0.039552 0.959121 0.232999 0.112 Uiso 1 1 calc R U . . .
H17C H -0.031345 0.915898 0.274485 0.112 Uiso 1 1 calc R U . . .
C19 C 1.082(2) 0.5410(7) 0.3611(6) 0.085(5) Uani 1 1 d . . . . .
H19A H 1.154888 0.509418 0.379256 0.128 Uiso 1 1 calc R U . . .
H19B H 1.034110 0.521386 0.333327 0.128 Uiso 1 1 calc R U . . .
H19C H 0.959123 0.557494 0.377834 0.128 Uiso 1 1 calc R U . . .
C20 C 1.117(2) 0.6837(6) 0.3508(4) 0.057(3) Uani 1 1 d . . . . .
C22 C 0.3933(19) 0.8421(6) 0.2733(4) 0.054(3) Uani 1 1 d . . . . .
C23 C 1.496(3) 0.6122(9) 0.3887(6) 0.097(6) Uani 1 1 d . . . . .
H23A H 1.437165 0.618281 0.418928 0.145 Uiso 1 1 calc R U . . .
H23B H 1.589648 0.647697 0.381037 0.145 Uiso 1 1 calc R U . . .
H23C H 1.577763 0.572858 0.387635 0.145 Uiso 1 1 calc R U . . .
C24 C 0.5327(18) 0.7924(6) 0.2796(4) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.534660 0.755888 0.261164 0.063 Uiso 1 1 calc R U . . .
C25 C 1.384(3) 0.5972(8) 0.2861(5) 0.084(5) Uani 1 1 d . . . . .
H25A H 1.462400 0.557384 0.284009 0.126 Uiso 1 1 calc R U . . .
H25B H 1.478520 0.632336 0.278553 0.126 Uiso 1 1 calc R U . . .
H25C H 1.265356 0.596336 0.265126 0.126 Uiso 1 1 calc R U . . .
Se3 Se -0.0921(3) 0.93577(9) 0.53398(6) 0.0917(7) Uani 1 1 d . . . . .
Se4 Se 0.3289(2) 0.88843(7) 0.46626(5) 0.0636(5) Uani 1 1 d . . . . .
S1 S 0.6705(3) 0.76210(11) 0.47377(7) 0.0244(5) Uani 1 1 d . . . . .
Si1 Si 0.7555(6) 0.63462(18) 0.53410(12) 0.0572(9) Uani 1 1 d . . . . .
Si3 Si -0.3188(5) 0.90190(17) 0.63177(12) 0.0538(9) Uani 1 1 d . . . . .
C2 C -0.138(2) 0.8811(6) 0.5843(4) 0.055(3) Uani 1 1 d . . . . .
C3 C -0.445(3) 0.8251(8) 0.6538(5) 0.087(5) Uani 1 1 d . . . . .
H3A H -0.575172 0.816231 0.637384 0.131 Uiso 1 1 calc R U . . .
H3B H -0.479650 0.829700 0.685741 0.131 Uiso 1 1 calc R U . . .
H3C H -0.344751 0.790144 0.649653 0.131 Uiso 1 1 calc R U . . .
C7 C 0.128(2) 0.8842(6) 0.5155(4) 0.055(3) Uani 1 1 d . . . . .
C9 C -0.170(3) 0.9326(8) 0.6794(5) 0.092(5) Uani 1 1 d . . . . .
H9A H -0.047557 0.905184 0.685028 0.138 Uiso 1 1 calc R U . . .
H9B H -0.262208 0.933697 0.706060 0.138 Uiso 1 1 calc R U . . .
H9C H -0.119407 0.975369 0.672621 0.138 Uiso 1 1 calc R U . . .
C10 C 0.3387(17) 0.7910(5) 0.5298(3) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.4494(17) 0.8116(6) 0.4905(4) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.541(3) 0.5673(8) 0.5426(6) 0.104(6) Uani 1 1 d . . . . .
H13A H 0.607336 0.530802 0.556939 0.156 Uiso 1 1 calc R U . . .
H13B H 0.485960 0.554729 0.513475 0.156 Uiso 1 1 calc R U . . .
H13C H 0.424643 0.582986 0.561588 0.156 Uiso 1 1 calc R U . . .
C15 C 0.895(2) 0.6447(8) 0.5893(5) 0.080(4) Uani 1 1 d . . . . .
H15A H 0.800610 0.630915 0.613739 0.120 Uiso 1 1 calc R U . . .
H15B H 0.931436 0.689265 0.593456 0.120 Uiso 1 1 calc R U . . .
H15C H 1.024838 0.619277 0.589185 0.120 Uiso 1 1 calc R U . . .
C16 C 0.4290(19) 0.7337(6) 0.5447(4) 0.053(3) Uani 1 1 d . . . . .
H16 H 0.372314 0.712584 0.570224 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1653(18) 0.8320(5) 0.5432(4) 0.048(3) Uani 1 1 d . . . . .
C21 C -0.521(2) 0.9595(7) 0.6094(6) 0.078(4) Uani 1 1 d . . . . .
H21A H -0.448231 0.992058 0.591612 0.117 Uiso 1 1 calc R U . . .
H21B H -0.597953 0.979396 0.634402 0.117 Uiso 1 1 calc R U . . .
H21C H -0.621898 0.936976 0.590500 0.117 Uiso 1 1 calc R U . . .
C26 C 0.5946(19) 0.7102(6) 0.5224(4) 0.053(3) Uani 1 1 d . . . . .
C27 C 0.947(4) 0.6111(11) 0.4938(8) 0.140(9) Uani 1 1 d . . . . .
H27A H 1.046003 0.581084 0.507253 0.211 Uiso 1 1 calc R U . . .
H27B H 1.026113 0.648135 0.483089 0.211 Uiso 1 1 calc R U . . .
H27C H 0.876331 0.590929 0.468564 0.211 Uiso 1 1 calc R U . . .
C28 C 0.0155(19) 0.8328(7) 0.5825(4) 0.060(3) Uani 1 1 d . . . . .
H28 H 0.023421 0.801851 0.605324 0.072 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
Se1 C6 1.879(11) . ?
Se1 C14 1.896(12) . ?
Se2 C14 1.824(12) . ?
Se2 C20 1.863(13) . ?
S2 C6 1.759(11) . ?
S2 C22 1.803(12) . ?
Si2 C19 1.860(15) . ?
Si2 C20 1.840(12) . ?
Si2 C23 1.857(16) . ?
Si2 C25 1.923(14) . ?
Si4 C5 1.842(17) . ?
Si4 C11 1.834(14) . ?
Si4 C17 1.878(14) . ?
Si4 C22 1.878(12) . ?
C1 C4 1.497(14) . ?
C1 C6 1.398(15) . ?
C1 C24 1.401(15) . ?
C4 C8 1.437(16) . ?
C4 C14 1.323(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C20 1.403(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 C24 1.358(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
Se3 C2 1.878(13) . ?
Se3 C7 1.807(12) . ?
Se4 C7 1.887(12) . ?
Se4 C12 1.902(12) . ?
S1 C12 1.771(11) . ?
S1 C26 1.840(12) . ?
Si1 C13 1.937(19) . ?
Si1 C15 1.854(15) . ?
Si1 C26 1.892(12) . ?
Si1 C27 1.73(2) . ?
Si3 C2 1.823(12) . ?
Si3 C3 1.886(14) . ?
Si3 C9 1.801(16) . ?
Si3 C21 1.856(15) . ?
C2 C28 1.378(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C7 C18 1.375(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.396(15) . ?
C10 C16 1.387(16) . ?
C10 C18 1.419(15) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C26 1.300(16) . ?
C18 C28 1.465(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 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 Se1 C14 85.0(5) . . ?
C14 Se2 C20 87.6(5) . . ?
C6 S2 C22 89.3(5) . . ?
C19 Si2 C25 109.3(8) . . ?
C20 Si2 C19 107.7(7) . . ?
C20 Si2 C23 108.2(7) . . ?
C20 Si2 C25 109.3(6) . . ?
C23 Si2 C19 111.4(8) . . ?
C23 Si2 C25 110.8(8) . . ?
C5 Si4 C17 111.2(7) . . ?
C5 Si4 C22 109.9(6) . . ?
C11 Si4 C5 109.3(8) . . ?
C11 Si4 C17 112.2(8) . . ?
C11 Si4 C22 103.8(7) . . ?
C22 Si4 C17 110.2(6) . . ?
C6 C1 C4 110.6(10) . . ?
C6 C1 C24 113.0(10) . . ?
C24 C1 C4 136.2(11) . . ?
C8 C4 C1 128.9(10) . . ?
C14 C4 C1 115.0(10) . . ?
C14 C4 C8 116.1(10) . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 Se1 133.4(6) . . ?
C1 C6 Se1 114.7(8) . . ?
C1 C6 S2 111.9(8) . . ?
C4 C8 H8A 109.2 . . ?
C4 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C20 C8 C4 112.2(11) . . ?
C20 C8 H8A 109.2 . . ?
C20 C8 H8B 109.2 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Se2 C14 Se1 132.2(7) . . ?
C4 C14 Se1 114.7(9) . . ?
C4 C14 Se2 113.2(9) . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 Se2 122.1(7) . . ?
C8 C20 Se2 110.8(9) . . ?
C8 C20 Si2 127.1(10) . . ?
S2 C22 Si4 119.5(7) . . ?
C24 C22 S2 111.5(9) . . ?
C24 C22 Si4 128.7(9) . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C24 H24 122.9 . . ?
C22 C24 C1 114.2(11) . . ?
C22 C24 H24 122.9 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 Se3 C2 88.9(5) . . ?
C7 Se4 C12 86.1(5) . . ?
C12 S1 C26 86.6(5) . . ?
C15 Si1 C13 107.1(7) . . ?
C15 Si1 C26 108.4(7) . . ?
C26 Si1 C13 105.3(7) . . ?
C27 Si1 C13 110.0(11) . . ?
C27 Si1 C15 107.8(10) . . ?
C27 Si1 C26 117.7(9) . . ?
C2 Si3 C3 107.8(7) . . ?
C2 Si3 C21 106.9(7) . . ?
C9 Si3 C2 111.2(7) . . ?
C9 Si3 C3 104.3(8) . . ?
C9 Si3 C21 113.6(8) . . ?
C21 Si3 C3 113.0(8) . . ?
Si3 C2 Se3 122.6(7) . . ?
C28 C2 Se3 108.4(9) . . ?
C28 C2 Si3 127.8(10) . . ?
Si3 C3 H3A 109.5 . . ?
Si3 C3 H3B 109.5 . . ?
Si3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Se3 C7 Se4 133.1(7) . . ?
C18 C7 Se3 114.9(9) . . ?
C18 C7 Se4 112.0(9) . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C18 113.6(10) . . ?
C16 C10 C12 109.3(9) . . ?
C16 C10 C18 137.1(10) . . ?
S1 C12 Se4 133.4(7) . . ?
C10 C12 Se4 112.1(8) . . ?
C10 C12 S1 114.5(9) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 120.7 . . ?
C26 C16 C10 118.6(11) . . ?
C26 C16 H16 120.7 . . ?
C7 C18 C10 116.2(11) . . ?
C7 C18 C28 110.3(10) . . ?
C10 C18 C28 133.4(10) . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C26 Si1 119.9(6) . . ?
C16 C26 S1 111.0(9) . . ?
C16 C26 Si1 129.1(10) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 C18 117.5(11) . . ?
C2 C28 H28 121.3 . . ?
C18 C28 H28 121.3 . . ?

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 C24 C1 -1.0(14) . . . . ?
Si4 C22 C24 C1 172.2(9) . . . . ?
C1 C4 C8 C20 -177.9(11) . . . . ?
C1 C4 C14 Se1 0.0(13) . . . . ?
C1 C4 C14 Se2 -179.7(8) . . . . ?
C4 C1 C6 Se1 -0.5(12) . . . . ?
C4 C1 C6 S2 178.6(7) . . . . ?
C4 C1 C24 C22 -175.8(12) . . . . ?
C4 C8 C20 Se2 -3.3(13) . . . . ?
C4 C8 C20 Si2 179.0(9) . . . . ?
C5 Si4 C22 S2 -147.4(8) . . . . ?
C5 Si4 C22 C24 39.9(14) . . . . ?
C6 Se1 C14 Se2 179.4(10) . . . . ?
C6 Se1 C14 C4 -0.2(9) . . . . ?
C6 S2 C22 Si4 -172.0(8) . . . . ?
C6 S2 C22 C24 1.9(10) . . . . ?
C6 C1 C4 C8 -179.8(11) . . . . ?
C6 C1 C4 C14 0.3(14) . . . . ?
C6 C1 C24 C22 -0.8(15) . . . . ?
C8 C4 C14 Se1 -179.9(8) . . . . ?
C8 C4 C14 Se2 0.4(14) . . . . ?
C11 Si4 C22 S2 95.9(10) . . . . ?
C11 Si4 C22 C24 -76.9(15) . . . . ?
C14 Se1 C6 S2 -178.4(9) . . . . ?
C14 Se1 C6 C1 0.4(9) . . . . ?
C14 Se2 C20 Si2 -179.2(8) . . . . ?
C14 Se2 C20 C8 2.9(9) . . . . ?
C14 C4 C8 C20 2.0(16) . . . . ?
C17 Si4 C22 S2 -24.5(10) . . . . ?
C17 Si4 C22 C24 162.7(12) . . . . ?
C19 Si2 C20 Se2 117.7(8) . . . . ?
C19 Si2 C20 C8 -64.7(13) . . . . ?
C20 Se2 C14 Se1 178.5(9) . . . . ?
C20 Se2 C14 C4 -1.9(9) . . . . ?
C22 S2 C6 Se1 176.5(9) . . . . ?
C22 S2 C6 C1 -2.3(9) . . . . ?
C23 Si2 C20 Se2 -2.8(10) . . . . ?
C23 Si2 C20 C8 174.7(12) . . . . ?
C24 C1 C4 C8 -5(2) . . . . ?
C24 C1 C4 C14 175.4(12) . . . . ?
C24 C1 C6 Se1 -176.8(8) . . . . ?
C24 C1 C6 S2 2.3(12) . . . . ?
C25 Si2 C20 Se2 -123.6(9) . . . . ?
C25 Si2 C20 C8 53.9(13) . . . . ?
Se3 C2 C28 C18 -2.9(15) . . . . ?
Se3 C7 C18 C10 -179.5(9) . . . . ?
Se3 C7 C18 C28 -1.7(14) . . . . ?
Se4 C7 C18 C10 -1.4(14) . . . . ?
Se4 C7 C18 C28 176.4(9) . . . . ?
Si3 C2 C28 C18 -170.5(10) . . . . ?
C2 Se3 C7 Se4 -177.4(10) . . . . ?
C2 Se3 C7 C18 0.2(10) . . . . ?
C3 Si3 C2 Se3 146.9(8) . . . . ?
C3 Si3 C2 C28 -47.1(14) . . . . ?
C7 Se3 C2 Si3 169.9(8) . . . . ?
C7 Se3 C2 C28 1.5(10) . . . . ?
C7 C18 C28 C2 3.1(17) . . . . ?
C9 Si3 C2 Se3 -99.3(9) . . . . ?
C9 Si3 C2 C28 66.7(14) . . . . ?
C10 C16 C26 S1 0.0(15) . . . . ?
C10 C16 C26 Si1 179.2(9) . . . . ?
C10 C18 C28 C2 -179.7(13) . . . . ?
C12 Se4 C7 Se3 178.3(10) . . . . ?
C12 Se4 C7 C18 0.6(9) . . . . ?
C12 S1 C26 Si1 179.6(8) . . . . ?
C12 S1 C26 C16 -1.2(10) . . . . ?
C12 C10 C16 C26 1.6(16) . . . . ?
C12 C10 C18 C7 1.6(16) . . . . ?
C12 C10 C18 C28 -175.5(13) . . . . ?
C13 Si1 C26 S1 -131.6(9) . . . . ?
C13 Si1 C26 C16 49.3(14) . . . . ?
C15 Si1 C26 S1 114.0(8) . . . . ?
C15 Si1 C26 C16 -65.1(14) . . . . ?
C16 C10 C12 Se4 177.8(8) . . . . ?
C16 C10 C12 S1 -2.5(13) . . . . ?
C16 C10 C18 C7 -176.8(14) . . . . ?
C16 C10 C18 C28 6(3) . . . . ?
C18 C10 C12 Se4 -1.1(13) . . . . ?
C18 C10 C12 S1 178.7(8) . . . . ?
C18 C10 C16 C26 -180.0(14) . . . . ?
C21 Si3 C2 Se3 25.1(10) . . . . ?
C21 Si3 C2 C28 -168.9(13) . . . . ?
C26 S1 C12 Se4 -178.3(10) . . . . ?
C26 S1 C12 C10 2.1(9) . . . . ?
C27 Si1 C26 S1 -8.7(13) . . . . ?
C27 Si1 C26 C16 172.2(15) . . . . ?

_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_m6658_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2279503'
_audit_update_record             
;
2025-01-15 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 S2 Se4 Si2'
_chemical_formula_sum            'C24 H22 S2 Se4 Si2'
_chemical_formula_weight         746.55
_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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   16.2249(17)
_cell_length_b                   10.0234(18)
_cell_length_c                   18.781(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.419(5)
_cell_angle_gamma                90
_cell_volume                     2758.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.278
_cell_measurement_theta_min      2.362
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    5.570
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0727 before and 0.0543 after correction. The Ratio of minimum to maximum transmission is 0.7979. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26232
_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         26.000
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4649
_reflns_number_total             5423
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5423
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.041
_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)+(0.0315P)²+3.4571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Si1 \\sim C22 \\sim C23 \\sim C24: within 1.9A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C16(H16), C18(H18)
4.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F),
 C23A(H23D,H23E,H23F), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Se1 Se 0.73849(2) 0.47978(3) 0.27286(2) 0.03109(9) Uani 1 1 d . . . . .
Si1 Si 0.92605(6) 0.56487(11) 0.63679(6) 0.0398(2) Uani 1 1 d . U . . .
Se2 Se 0.53945(2) 0.33255(4) 0.24829(2) 0.03553(10) Uani 1 1 d . . . . .
Si2 Si 0.80056(8) 1.02912(10) 0.43729(7) 0.0427(3) Uani 1 1 d . . . . .
Se3 Se 0.38161(2) 0.71829(4) 0.43882(2) 0.03577(10) Uani 1 1 d . . . . .
S1 S 0.78826(5) 0.77825(8) 0.65325(4) 0.02747(18) Uani 1 1 d . . . . .
Se4 Se 0.56995(2) 0.86701(3) 0.58234(2) 0.03024(9) Uani 1 1 d . . . . .
S2 S 0.83186(5) 0.76651(8) 0.35576(5) 0.02994(18) Uani 1 1 d . . . . .
C1 C 0.54324(19) 0.5260(3) 0.35472(17) 0.0229(6) Uani 1 1 d . . . . .
C2 C 0.6260(2) 0.5444(3) 0.34367(17) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.51169(19) 0.5967(3) 0.40368(17) 0.0227(6) Uani 1 1 d . . . . .
C4 C 0.7340(2) 0.6064(3) 0.53990(18) 0.0246(6) Uani 1 1 d . . . . .
H4 H 0.732560 0.535186 0.506003 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7006(2) 0.7816(3) 0.39789(17) 0.0245(6) Uani 1 1 d . . . . .
H5 H 0.659594 0.814128 0.417847 0.029 Uiso 1 1 calc R . . . .
C6 C 0.56077(19) 0.6791(3) 0.47230(17) 0.0225(6) Uani 1 1 d . . . . .
C7 C 0.6917(2) 0.6523(3) 0.36322(17) 0.0225(6) Uani 1 1 d . . . . .
C8 C 0.6557(2) 0.6849(3) 0.52795(17) 0.0230(6) Uani 1 1 d . . . . .
C9 C 0.4848(2) 0.4294(3) 0.30368(18) 0.0275(7) Uani 1 1 d . . . . .
C10 C 0.6748(2) 0.7794(3) 0.58608(18) 0.0261(7) Uani 1 1 d . . . . .
C11 C 0.7573(2) 0.6338(3) 0.33538(18) 0.0259(7) Uani 1 1 d . . . . .
C12 C 0.8111(2) 0.6428(3) 0.60444(18) 0.0270(7) Uani 1 1 d . . . . .
C13 C 0.4173(2) 0.5907(3) 0.38340(18) 0.0270(7) Uani 1 1 d . . . . .
C14 C 0.6369(2) 0.4510(3) 0.29467(19) 0.0272(7) Uani 1 1 d . . . . .
C15 C 0.5062(2) 0.7563(3) 0.49421(18) 0.0280(7) Uani 1 1 d . . . . .
C16 C 0.3944(2) 0.4130(4) 0.29223(19) 0.0326(8) Uani 1 1 d . . . . .
H16 H 0.357844 0.343159 0.259804 0.039 Uiso 1 1 calc R . . . .
C17 C 0.7728(2) 0.8548(3) 0.39999(18) 0.0286(7) Uani 1 1 d . . . . .
C18 C 0.3593(2) 0.5002(4) 0.32896(19) 0.0326(8) Uani 1 1 d . . . . .
H18 H 0.296195 0.498499 0.317143 0.039 Uiso 1 1 calc R . . . .
C19 C 0.8263(4) 1.1269(4) 0.3660(3) 0.0702(15) Uani 1 1 d . . . . .
H19A H 0.877789 1.086102 0.359820 0.105 Uiso 1 1 calc GR . . . .
H19B H 0.842174 1.218487 0.385299 0.105 Uiso 1 1 calc GR . . . .
H19C H 0.772692 1.128039 0.314907 0.105 Uiso 1 1 calc GR . . . .
C20 C 0.6960(4) 1.0957(5) 0.4417(4) 0.0781(16) Uani 1 1 d . . . . .
H20A H 0.643064 1.078501 0.391513 0.117 Uiso 1 1 calc GR . . . .
H20B H 0.702569 1.192085 0.451400 0.117 Uiso 1 1 calc GR . . . .
H20C H 0.687101 1.051787 0.484505 0.117 Uiso 1 1 calc GR . . . .
C21 C 0.8992(4) 1.0284(6) 0.5363(3) 0.0829(18) Uani 1 1 d . . . . .
H21A H 0.882835 0.979214 0.573464 0.124 Uiso 1 1 calc GR . . . .
H21B H 0.915195 1.120436 0.554762 0.124 Uiso 1 1 calc GR . . . .
H21C H 0.951582 0.985324 0.532829 0.124 Uiso 1 1 calc GR . . . .
C22 C 0.9049(5) 0.3951(7) 0.5882(5) 0.057(2) Uani 0.595(9) 1 d . U P A 1
H22A H 0.865051 0.343050 0.604718 0.086 Uiso 0.595(9) 1 calc GR . P A 1
H22B H 0.963198 0.348395 0.603857 0.086 Uiso 0.595(9) 1 calc GR . P A 1
H22C H 0.875645 0.405939 0.530760 0.086 Uiso 0.595(9) 1 calc GR . P A 1
C23 C 0.9921(6) 0.6620(11) 0.5975(8) 0.084(3) Uani 0.595(9) 1 d . U P A 1
H23A H 0.960843 0.662127 0.539811 0.126 Uiso 0.595(9) 1 calc GR . P A 1
H23B H 1.052816 0.622203 0.614621 0.126 Uiso 0.595(9) 1 calc GR . P A 1
H23C H 0.998238 0.753814 0.617043 0.126 Uiso 0.595(9) 1 calc GR . P A 1
C24 C 0.9835(7) 0.5511(15) 0.7431(5) 0.097(4) Uani 0.595(9) 1 d . U P A 1
H24A H 0.993098 0.640410 0.766505 0.146 Uiso 0.595(9) 1 calc GR . P A 1
H24B H 1.042630 0.507098 0.758321 0.146 Uiso 0.595(9) 1 calc GR . P A 1
H24C H 0.945989 0.498399 0.761895 0.146 Uiso 0.595(9) 1 calc GR . P A 1
C24A C 1.0123(8) 0.669(2) 0.7242(8) 0.085(6) Uani 0.405(9) 1 d . . P A 2
H24D H 1.026592 0.751577 0.704080 0.128 Uiso 0.405(9) 1 calc GR . P A 2
H24E H 1.068316 0.617046 0.751892 0.128 Uiso 0.405(9) 1 calc GR . P A 2
H24F H 0.985449 0.690158 0.760629 0.128 Uiso 0.405(9) 1 calc GR . P A 2
C23A C 0.9624(8) 0.567(2) 0.5580(7) 0.081(6) Uani 0.405(9) 1 d . . P A 2
H23D H 0.921466 0.510210 0.514564 0.121 Uiso 0.405(9) 1 calc GR . P A 2
H23E H 1.024823 0.532183 0.577781 0.121 Uiso 0.405(9) 1 calc GR . P A 2
H23F H 0.960447 0.658144 0.539129 0.121 Uiso 0.405(9) 1 calc GR . P A 2
C22A C 0.9213(11) 0.3973(15) 0.6746(14) 0.118(9) Uani 0.405(9) 1 d . . P A 2
H22D H 0.943258 0.401084 0.731968 0.178 Uiso 0.405(9) 1 calc GR . P A 2
H22E H 0.959937 0.336439 0.661333 0.178 Uiso 0.405(9) 1 calc GR . P A 2
H22F H 0.858200 0.364943 0.650585 0.178 Uiso 0.405(9) 1 calc GR . 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
Se1 C11 1.884(3) . ?
Se1 C14 1.883(3) . ?
Si1 C12 1.866(3) . ?
Si1 C22 1.891(7) . ?
Si1 C23 1.822(9) . ?
Si1 C24 1.809(9) . ?
Si1 C24A 1.940(13) . ?
Si1 C23A 1.812(11) . ?
Si1 C22A 1.838(15) . ?
Se2 C9 1.898(3) . ?
Se2 C14 1.867(3) . ?
Si2 C17 1.864(3) . ?
Si2 C19 1.847(4) . ?
Si2 C20 1.858(5) . ?
Si2 C21 1.862(5) . ?
Se3 C13 1.890(3) . ?
Se3 C15 1.873(3) . ?
S1 C10 1.728(3) . ?
S1 C12 1.765(3) . ?
Se4 C10 1.889(3) . ?
Se4 C15 1.890(3) . ?
S2 C11 1.727(3) . ?
S2 C17 1.754(3) . ?
C1 C2 1.455(4) . ?
C1 C3 1.419(4) . ?
C1 C9 1.405(4) . ?
C2 C7 1.451(4) . ?
C2 C14 1.377(4) . ?
C3 C6 1.448(4) . ?
C3 C13 1.411(4) . ?
C4 C8 1.428(4) . ?
C4 C12 1.366(4) . ?
C5 C7 1.430(4) . ?
C5 C17 1.369(4) . ?
C6 C8 1.444(4) . ?
C6 C15 1.366(4) . ?
C7 C11 1.384(4) . ?
C8 C10 1.377(4) . ?
C9 C16 1.398(4) . ?
C13 C18 1.388(5) . ?
C16 C18 1.379(5) . ?

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
C14 Se1 C11 85.01(13) . . ?
C12 Si1 C22 105.7(2) . . ?
C12 Si1 C24A 107.9(4) . . ?
C23 Si1 C12 108.9(3) . . ?
C23 Si1 C22 107.5(4) . . ?
C24 Si1 C12 111.2(3) . . ?
C24 Si1 C22 111.4(5) . . ?
C24 Si1 C23 111.9(6) . . ?
C23A Si1 C12 111.1(4) . . ?
C23A Si1 C24A 108.4(7) . . ?
C23A Si1 C22A 113.9(9) . . ?
C22A Si1 C12 107.9(5) . . ?
C22A Si1 C24A 107.4(9) . . ?
C14 Se2 C9 85.46(13) . . ?
C19 Si2 C17 108.56(18) . . ?
C19 Si2 C20 109.7(3) . . ?
C19 Si2 C21 111.2(3) . . ?
C20 Si2 C17 105.99(19) . . ?
C20 Si2 C21 111.5(3) . . ?
C21 Si2 C17 109.7(2) . . ?
C15 Se3 C13 86.02(14) . . ?
C10 S1 C12 91.24(15) . . ?
C10 Se4 C15 84.55(13) . . ?
C11 S2 C17 91.18(15) . . ?
C3 C1 C2 129.8(3) . . ?
C9 C1 C2 112.6(3) . . ?
C9 C1 C3 117.4(3) . . ?
C7 C2 C1 133.0(3) . . ?
C14 C2 C1 113.6(3) . . ?
C14 C2 C7 112.6(3) . . ?
C1 C3 C6 130.4(3) . . ?
C13 C3 C1 117.1(3) . . ?
C13 C3 C6 112.5(3) . . ?
C12 C4 C8 114.0(3) . . ?
C17 C5 C7 114.6(3) . . ?
C8 C6 C3 132.5(3) . . ?
C15 C6 C3 114.3(3) . . ?
C15 C6 C8 112.8(3) . . ?
C5 C7 C2 135.2(3) . . ?
C11 C7 C2 113.9(3) . . ?
C11 C7 C5 110.5(3) . . ?
C4 C8 C6 133.8(3) . . ?
C10 C8 C4 111.8(3) . . ?
C10 C8 C6 114.1(3) . . ?
C1 C9 Se2 112.9(2) . . ?
C16 C9 Se2 124.2(2) . . ?
C16 C9 C1 122.8(3) . . ?
S1 C10 Se4 133.67(18) . . ?
C8 C10 S1 112.4(2) . . ?
C8 C10 Se4 113.4(2) . . ?
S2 C11 Se1 132.87(18) . . ?
C7 C11 Se1 113.6(2) . . ?
C7 C11 S2 113.1(2) . . ?
S1 C12 Si1 123.81(18) . . ?
C4 C12 Si1 125.7(2) . . ?
C4 C12 S1 110.4(2) . . ?
C3 C13 Se3 112.1(2) . . ?
C18 C13 Se3 125.2(2) . . ?
C18 C13 C3 122.7(3) . . ?
Se2 C14 Se1 129.88(17) . . ?
C2 C14 Se1 114.6(2) . . ?
C2 C14 Se2 114.7(2) . . ?
Se3 C15 Se4 131.32(18) . . ?
C6 C15 Se3 113.7(2) . . ?
C6 C15 Se4 114.5(2) . . ?
C18 C16 C9 118.7(3) . . ?
S2 C17 Si2 123.92(18) . . ?
C5 C17 Si2 125.4(3) . . ?
C5 C17 S2 110.5(2) . . ?
C16 C18 C13 119.2(3) . . ?


_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2279502'
_audit_update_record             
;
2025-01-15 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H22 S4 Se2 Si2)'
_chemical_formula_sum            'C48 H44 S8 Se4 Si4'
_chemical_formula_weight         1305.51
_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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5799(11)
_cell_length_b                   16.549(2)
_cell_length_c                   18.472(2)
_cell_angle_alpha                102.966(3)
_cell_angle_beta                 103.133(3)
_cell_angle_gamma                101.256(3)
_cell_volume                     2684.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.648
_cell_measurement_theta_min      2.549
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1186 before and 0.0863 after correction. The Ratio of minimum to maximum transmission is 0.8528. 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    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1834
_diffrn_reflns_av_unetI/netI     0.1982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33856
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      150.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4719
_reflns_number_total             9978
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1958
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.035
_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)+(0.0578P)²+5.2601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.2073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C20(H20), C21(H21), C22(H22), C26(H26), C28(H28), C35(H35)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_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
C1 C 0.7058(12) 0.5853(7) 0.5412(6) 0.026(3) Uani 1 1 d . . . . .
S1 S 0.5599(4) 1.00829(19) 0.79607(18) 0.0355(8) Uani 1 1 d . . . . .
Se1 Se 0.62939(14) 0.68182(7) 0.52842(7) 0.0361(3) Uani 1 1 d . . . . .
Si1 Si 0.3462(4) 0.2939(2) 0.1253(2) 0.0397(9) Uani 1 1 d . . . . .
C2 C 0.9524(12) 1.0964(7) 0.6023(7) 0.025(3) Uani 1 1 d . . . . .
S2 S 0.8991(3) 0.27563(18) 0.35593(18) 0.0312(7) Uani 1 1 d . . . . .
Se2 Se 0.46885(15) 0.83348(8) 0.46433(8) 0.0397(4) Uani 1 1 d . . . . .
Si2 Si 1.1237(4) 0.9908(2) 0.8641(2) 0.0366(9) Uani 1 1 d . . . . .
C3 C 0.6012(13) 0.5452(7) 0.4046(7) 0.029(3) Uani 1 1 d . . . . .
S3 S 0.8924(4) 0.3529(2) 0.21310(18) 0.0360(8) Uani 1 1 d . . . . .
Se3 Se 0.99775(15) 1.15404(8) 0.47893(8) 0.0399(4) Uani 1 1 d . . . . .
Si3 Si 0.7498(4) 1.2003(2) 0.8777(2) 0.0398(9) Uani 1 1 d . . . . .
C4 C 0.8625(12) 0.3447(7) 0.3012(7) 0.027(3) Uani 1 1 d . . . . .
S4 S 0.4496(3) 0.64345(19) 0.34500(19) 0.0345(8) Uani 1 1 d . . . . .
Se4 Se 0.87653(15) 0.34234(8) 0.53370(7) 0.0346(3) Uani 1 1 d . . . . .
Si4 Si 0.8730(5) 0.5236(3) 0.1626(2) 0.0502(11) Uani 1 1 d . . . . .
C5 C 0.6924(12) 0.5295(7) 0.4698(6) 0.025(3) Uani 1 1 d . . . . .
S5 S 1.2431(3) 1.1490(2) 0.80327(18) 0.0356(8) Uani 1 1 d . . . . .
C6 C 0.7041(12) 0.9788(7) 0.5351(6) 0.025(3) Uani 1 1 d . . . . .
S6 S 1.1947(4) 1.22510(19) 0.6600(2) 0.0383(8) Uani 1 1 d . . . . .
C7 C 0.6559(12) 1.0022(7) 0.6741(7) 0.027(3) Uani 1 1 d . . . . .
S7 S 0.3382(4) 0.4853(2) 0.19454(18) 0.0374(8) Uani 1 1 d . . . . .
C8 C 0.8126(12) 0.4116(7) 0.3344(7) 0.029(3) Uani 1 1 d . . . . .
S8 S 0.4549(4) 0.85764(19) 0.64157(19) 0.0374(8) Uani 1 1 d . . . . .
C9 C 0.4914(12) 0.4109(7) 0.2788(7) 0.030(3) Uani 1 1 d . . . . .
H9 H 0.533807 0.369132 0.296586 0.036 Uiso 1 1 calc R . . . .
C10 C 0.8005(12) 0.4072(7) 0.4097(7) 0.030(3) Uani 1 1 d . . . . .
C11 C 1.0221(13) 1.0923(7) 0.6785(7) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.8415(14) 1.0570(7) 0.4663(7) 0.034(3) Uani 1 1 d . . . . .
C13 C 0.7497(13) 1.0058(8) 0.3949(7) 0.033(3) Uani 1 1 d . . . . .
H13 H 0.761253 1.018873 0.348728 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6438(13) 0.9593(7) 0.5956(6) 0.028(3) Uani 1 1 d . . . . .
C15 C 0.8312(13) 1.0432(7) 0.5382(7) 0.031(3) Uani 1 1 d . . . . .
C16 C 0.8498(13) 0.3387(7) 0.4289(7) 0.029(3) Uani 1 1 d . . . . .
C17 C 1.1471(13) 1.1584(7) 0.7165(6) 0.027(3) Uani 1 1 d . . . . .
C18 C 0.6206(13) 0.9246(7) 0.4614(7) 0.031(3) Uani 1 1 d . . . . .
C19 C 0.8106(13) 0.4448(7) 0.5449(7) 0.036(3) Uani 1 1 d . . . . .
C20 C 0.8140(11) 0.4739(7) 0.2928(7) 0.027(3) Uani 1 1 d . . . . .
H20 H 0.794123 0.527549 0.311365 0.033 Uiso 1 1 calc R . . . .
C21 C 1.0063(13) 1.0329(7) 0.7221(7) 0.029(3) Uani 1 1 d . . . . .
H21 H 0.926981 0.982303 0.704939 0.035 Uiso 1 1 calc R . . . .
C22 C 0.7661(13) 0.5740(7) 0.6118(7) 0.033(3) Uani 1 1 d . . . . .
H22 H 0.776542 0.615772 0.658743 0.039 Uiso 1 1 calc R . . . .
C23 C 1.1136(13) 1.0538(7) 0.7909(7) 0.030(3) Uani 1 1 d . . . . .
C24 C 0.5187(13) 0.4960(7) 0.3255(7) 0.030(3) Uani 1 1 d . . . . .
C25 C 0.4376(12) 0.5420(7) 0.2865(7) 0.030(3) Uani 1 1 d . . . . .
C26 C 0.6418(13) 0.9360(7) 0.3916(7) 0.032(3) Uani 1 1 d . . . . .
H26 H 0.583294 0.896616 0.343334 0.039 Uiso 1 1 calc R . . . .
C27 C 0.6810(12) 1.1003(7) 0.7953(7) 0.030(3) Uani 1 1 d . . . . .
C28 C 0.8112(13) 0.4991(7) 0.6122(7) 0.034(3) Uani 1 1 d . . . . .
H28 H 0.842635 0.485771 0.659716 0.040 Uiso 1 1 calc R . . . .
C29 C 0.5656(12) 0.6242(7) 0.4215(6) 0.029(3) Uani 1 1 d . . . . .
C30 C 0.3989(13) 0.3940(7) 0.2060(7) 0.035(3) Uani 1 1 d . . . . .
C31 C 0.5337(13) 0.8837(7) 0.5711(7) 0.033(3) Uani 1 1 d . . . . .
C32 C 1.0411(13) 1.1628(8) 0.5852(7) 0.033(3) Uani 1 1 d . . . . .
C33 C 0.8459(13) 0.4511(7) 0.2246(7) 0.033(3) Uani 1 1 d . . . . .
C34 C 0.7609(12) 0.4608(7) 0.4716(7) 0.028(3) Uani 1 1 d . . . . .
C35 C 0.7194(13) 1.0870(7) 0.7275(7) 0.033(3) Uani 1 1 d . . . . .
H35 H 0.783814 1.130829 0.716247 0.039 Uiso 1 1 calc R . . . .
C36 C 0.9569(13) 1.2360(7) 0.8954(7) 0.042(3) Uani 1 1 d . . . . .
H36A H 1.003291 1.194278 0.914824 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.996217 1.292370 0.933794 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.978855 1.239807 0.846806 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.5608(13) 0.9534(7) 0.7047(7) 0.033(3) Uani 1 1 d . . . . .
C38 C 0.6558(15) 1.2826(9) 0.8509(8) 0.055(4) Uani 1 1 d . . . . .
H38A H 0.663632 1.287329 0.799934 0.082 Uiso 1 1 calc GR . . . .
H38B H 0.703596 1.338288 0.889619 0.082 Uiso 1 1 calc GR . . . .
H38C H 0.550937 1.265471 0.849085 0.082 Uiso 1 1 calc GR . . . .
C39 C 0.4417(15) 0.2184(8) 0.1613(7) 0.052(4) Uani 1 1 d . . . . .
H39A H 0.549232 0.241920 0.174345 0.078 Uiso 1 1 calc GR . . . .
H39B H 0.411736 0.163328 0.121193 0.078 Uiso 1 1 calc GR . . . .
H39C H 0.414847 0.209665 0.207683 0.078 Uiso 1 1 calc GR . . . .
C40 C 0.1414(14) 0.2516(8) 0.0988(8) 0.054(4) Uani 1 1 d . . . . .
H40A H 0.112062 0.242940 0.144525 0.081 Uiso 1 1 calc GR . . . .
H40B H 0.110790 0.196702 0.058339 0.081 Uiso 1 1 calc GR . . . .
H40C H 0.093420 0.292753 0.079449 0.081 Uiso 1 1 calc GR . . . .
C41 C 0.9453(15) 0.9805(8) 0.8904(8) 0.051(4) Uani 1 1 d . . . . .
H41A H 0.862181 0.952111 0.843616 0.077 Uiso 1 1 calc GR . . . .
H41B H 0.935876 1.037735 0.913960 0.077 Uiso 1 1 calc GR . . . .
H41C H 0.944218 0.946334 0.927324 0.077 Uiso 1 1 calc GR . . . .
C42 C 1.1479(17) 0.8851(8) 0.8219(8) 0.060(4) Uani 1 1 d . . . . .
H42A H 1.235900 0.892127 0.802932 0.090 Uiso 1 1 calc GR . . . .
H42B H 1.060151 0.852346 0.778701 0.090 Uiso 1 1 calc GR . . . .
H42C H 1.160681 0.854204 0.861405 0.090 Uiso 1 1 calc GR . . . .
C43 C 0.7122(16) 0.5698(9) 0.1456(9) 0.064(4) Uani 1 1 d . . . . .
H43A H 0.626716 0.526374 0.107860 0.096 Uiso 1 1 calc GR . . . .
H43B H 0.736467 0.619222 0.125558 0.096 Uiso 1 1 calc GR . . . .
H43C H 0.688075 0.588494 0.194480 0.096 Uiso 1 1 calc GR . . . .
C44 C 0.7067(18) 1.1747(9) 0.9645(8) 0.064(5) Uani 1 1 d . . . . .
H44A H 0.598999 1.160212 0.956083 0.096 Uiso 1 1 calc GR . . . .
H44B H 0.753866 1.224597 1.009839 0.096 Uiso 1 1 calc GR . . . .
H44C H 0.744546 1.125734 0.973239 0.096 Uiso 1 1 calc GR . . . .
C45 C 0.4016(19) 0.3199(9) 0.0414(8) 0.075(5) Uani 1 1 d . . . . .
H45A H 0.362067 0.367321 0.029741 0.112 Uiso 1 1 calc GR . . . .
H45B H 0.361933 0.269347 -0.003826 0.112 Uiso 1 1 calc GR . . . .
H45C H 0.510163 0.336812 0.054025 0.112 Uiso 1 1 calc GR . . . .
C46 C 1.2839(16) 1.0507(9) 0.9502(8) 0.063(4) Uani 1 1 d . . . . .
H46A H 1.278915 1.024684 0.992585 0.094 Uiso 1 1 calc GR . . . .
H46B H 1.280653 1.110682 0.966466 0.094 Uiso 1 1 calc GR . . . .
H46C H 1.376681 1.048168 0.936905 0.094 Uiso 1 1 calc GR . . . .
C47 C 0.896(2) 0.4642(11) 0.0723(9) 0.095(6) Uani 1 1 d . . . . .
H47A H 0.932786 0.504538 0.045160 0.142 Uiso 1 1 calc GR . . . .
H47B H 0.800020 0.425739 0.039557 0.142 Uiso 1 1 calc GR . . . .
H47C H 0.967091 0.430291 0.083481 0.142 Uiso 1 1 calc GR . . . .
C48 C 1.0410(17) 0.6109(9) 0.2170(10) 0.084(6) Uani 1 1 d . . . . .
H48A H 1.074120 0.641482 0.181803 0.125 Uiso 1 1 calc GR . . . .
H48B H 1.119645 0.586666 0.240304 0.125 Uiso 1 1 calc GR . . . .
H48C H 1.018621 0.650857 0.257982 0.125 Uiso 1 1 calc GR . . . .


_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
C1 Se1 1.922(10) . ?
C1 C5 1.391(15) . ?
C1 C22 1.371(15) . ?
S1 C27 1.729(11) . ?
S1 C37 1.730(12) . ?
Se1 C29 1.887(11) . ?
Si1 C30 1.856(13) . ?
Si1 C39 1.839(12) . ?
Si1 C40 1.858(13) . ?
Si1 C45 1.859(13) . ?
C2 C11 1.438(15) . ?
C2 C15 1.426(16) . ?
C2 C32 1.393(15) . ?
S2 C4 1.722(10) . ?
S2 C16 1.725(11) . ?
Se2 C18 1.899(12) . ?
Se2 C31 1.863(12) . ?
Si2 C23 1.881(11) . ?
Si2 C41 1.867(12) . ?
Si2 C42 1.831(13) . ?
Si2 C46 1.858(14) . ?
C3 C5 1.426(15) . ?
C3 C24 1.454(15) . ?
C3 C29 1.401(15) . ?
S3 C4 1.745(11) . ?
S3 C33 1.749(11) . ?
Se3 C12 1.900(12) . ?
Se3 C32 1.878(11) . ?
Si3 C27 1.865(12) . ?
Si3 C36 1.885(13) . ?
Si3 C38 1.869(13) . ?
Si3 C44 1.859(12) . ?
C4 C8 1.365(14) . ?
S4 C25 1.747(11) . ?
S4 C29 1.720(11) . ?
Se4 C16 1.880(11) . ?
Se4 C19 1.907(12) . ?
Si4 C33 1.856(11) . ?
Si4 C43 1.845(13) . ?
Si4 C47 1.820(16) . ?
Si4 C48 1.842(14) . ?
C5 C34 1.421(15) . ?
S5 C17 1.714(11) . ?
S5 C23 1.738(12) . ?
C6 C14 1.439(14) . ?
C6 C15 1.434(15) . ?
C6 C18 1.406(15) . ?
S6 C17 1.747(10) . ?
S6 C32 1.727(13) . ?
C7 C14 1.431(15) . ?
C7 C35 1.444(15) . ?
C7 C37 1.397(14) . ?
S7 C25 1.696(12) . ?
S7 C30 1.760(11) . ?
C8 C10 1.439(14) . ?
C8 C20 1.417(14) . ?
S8 C31 1.739(12) . ?
S8 C37 1.705(13) . ?
C9 C24 1.416(15) . ?
C9 C30 1.365(16) . ?
C10 C16 1.396(14) . ?
C10 C34 1.454(15) . ?
C11 C17 1.373(16) . ?
C11 C21 1.411(15) . ?
C12 C13 1.382(16) . ?
C12 C15 1.418(15) . ?
C13 C26 1.372(16) . ?
C14 C31 1.377(15) . ?
C18 C26 1.397(15) . ?
C19 C28 1.358(15) . ?
C19 C34 1.430(15) . ?
C20 C33 1.352(15) . ?
C21 C23 1.364(15) . ?
C22 C28 1.392(15) . ?
C24 C25 1.387(14) . ?
C27 C35 1.367(15) . ?

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 C1 Se1 111.2(8) . . ?
C22 C1 Se1 123.7(8) . . ?
C22 C1 C5 125.1(10) . . ?
C27 S1 C37 92.4(6) . . ?
C29 Se1 C1 85.9(5) . . ?
C30 Si1 C40 107.5(6) . . ?
C30 Si1 C45 108.8(6) . . ?
C39 Si1 C30 107.1(6) . . ?
C39 Si1 C40 111.2(6) . . ?
C39 Si1 C45 112.2(7) . . ?
C40 Si1 C45 109.9(7) . . ?
C15 C2 C11 135.9(10) . . ?
C32 C2 C11 109.2(11) . . ?
C32 C2 C15 114.1(10) . . ?
C4 S2 C16 88.8(5) . . ?
C31 Se2 C18 84.7(5) . . ?
C41 Si2 C23 106.6(5) . . ?
C42 Si2 C23 109.7(5) . . ?
C42 Si2 C41 110.9(6) . . ?
C42 Si2 C46 109.8(7) . . ?
C46 Si2 C23 108.8(6) . . ?
C46 Si2 C41 110.9(7) . . ?
C5 C3 C24 136.4(10) . . ?
C29 C3 C5 113.8(10) . . ?
C29 C3 C24 109.3(10) . . ?
C4 S3 C33 91.4(5) . . ?
C32 Se3 C12 85.7(5) . . ?
C27 Si3 C36 106.7(5) . . ?
C27 Si3 C38 108.9(6) . . ?
C38 Si3 C36 111.9(6) . . ?
C44 Si3 C27 108.6(6) . . ?
C44 Si3 C36 110.2(6) . . ?
C44 Si3 C38 110.5(6) . . ?
S2 C4 S3 132.5(7) . . ?
C8 C4 S2 116.0(8) . . ?
C8 C4 S3 111.2(7) . . ?
C29 S4 C25 90.0(5) . . ?
C16 Se4 C19 86.7(5) . . ?
C43 Si4 C33 108.7(6) . . ?
C47 Si4 C33 109.7(6) . . ?
C47 Si4 C43 111.8(8) . . ?
C47 Si4 C48 110.5(9) . . ?
C48 Si4 C33 107.2(6) . . ?
C48 Si4 C43 108.9(7) . . ?
C1 C5 C3 115.0(10) . . ?
C1 C5 C34 116.4(10) . . ?
C34 C5 C3 128.4(10) . . ?
C17 S5 C23 90.8(6) . . ?
C15 C6 C14 131.0(11) . . ?
C18 C6 C14 112.4(10) . . ?
C18 C6 C15 116.6(10) . . ?
C32 S6 C17 88.8(6) . . ?
C14 C7 C35 138.2(10) . . ?
C37 C7 C14 111.8(10) . . ?
C37 C7 C35 108.9(10) . . ?
C25 S7 C30 91.3(6) . . ?
C4 C8 C10 110.1(9) . . ?
C4 C8 C20 111.9(9) . . ?
C20 C8 C10 136.6(11) . . ?
C37 S8 C31 88.8(6) . . ?
C30 C9 C24 114.3(10) . . ?
C8 C10 C34 135.0(10) . . ?
C16 C10 C8 111.0(10) . . ?
C16 C10 C34 113.8(10) . . ?
C17 C11 C2 112.7(10) . . ?
C17 C11 C21 110.1(10) . . ?
C21 C11 C2 136.7(11) . . ?
C13 C12 Se3 123.4(9) . . ?
C13 C12 C15 124.3(11) . . ?
C15 C12 Se3 112.2(9) . . ?
C26 C13 C12 119.2(11) . . ?
C7 C14 C6 136.7(10) . . ?
C31 C14 C6 113.4(10) . . ?
C31 C14 C7 109.4(10) . . ?
C2 C15 C6 130.6(10) . . ?
C12 C15 C2 113.3(10) . . ?
C12 C15 C6 116.1(11) . . ?
S2 C16 Se4 131.8(6) . . ?
C10 C16 S2 113.9(8) . . ?
C10 C16 Se4 113.5(8) . . ?
S5 C17 S6 131.6(7) . . ?
C11 C17 S5 113.7(8) . . ?
C11 C17 S6 113.6(9) . . ?
C6 C18 Se2 113.4(8) . . ?
C26 C18 Se2 121.9(9) . . ?
C26 C18 C6 124.6(11) . . ?
C28 C19 Se4 126.7(9) . . ?
C28 C19 C34 122.0(11) . . ?
C34 C19 Se4 111.3(9) . . ?
C33 C20 C8 114.9(10) . . ?
C23 C21 C11 114.9(11) . . ?
C1 C22 C28 117.4(11) . . ?
S5 C23 Si2 123.4(7) . . ?
C21 C23 Si2 126.0(9) . . ?
C21 C23 S5 110.6(8) . . ?
C9 C24 C3 136.5(11) . . ?
C25 C24 C3 112.5(10) . . ?
C25 C24 C9 110.8(10) . . ?
S7 C25 S4 133.6(7) . . ?
C24 C25 S4 112.9(9) . . ?
C24 C25 S7 113.3(8) . . ?
C13 C26 C18 117.9(11) . . ?
S1 C27 Si3 123.5(6) . . ?
C35 C27 S1 110.0(9) . . ?
C35 C27 Si3 126.5(9) . . ?
C19 C28 C22 120.3(11) . . ?
C3 C29 Se1 112.8(8) . . ?
C3 C29 S4 115.1(9) . . ?
S4 C29 Se1 131.3(7) . . ?
S7 C30 Si1 122.0(7) . . ?
C9 C30 Si1 127.8(9) . . ?
C9 C30 S7 110.2(9) . . ?
S8 C31 Se2 128.5(7) . . ?
C14 C31 Se2 115.2(9) . . ?
C14 C31 S8 115.4(9) . . ?
C2 C32 Se3 113.5(9) . . ?
C2 C32 S6 115.4(9) . . ?
S6 C32 Se3 129.5(7) . . ?
S3 C33 Si4 124.6(6) . . ?
C20 C33 S3 110.0(8) . . ?
C20 C33 Si4 124.3(8) . . ?
C5 C34 C10 129.0(10) . . ?
C5 C34 C19 117.5(10) . . ?
C19 C34 C10 113.3(10) . . ?
C27 C35 C7 115.9(10) . . ?
C7 C37 S1 112.7(9) . . ?
C7 C37 S8 114.3(9) . . ?
S8 C37 S1 132.6(7) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
