# 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. 
# 
#######################################################################

data_cu_220730a_0m
_database_code_depnum_ccdc_archive 'CCDC 2290511'
loop_
_audit_author_name
_audit_author_address
'Yao Wang'
;Shandong University
China
;
_audit_update_record             
;
2023-08-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H66 O6 Se2 Te4, 2(C F3 O3 S), 2(C4 H10 O)'
_chemical_formula_sum            'C78 H86 F6 O14 S2 Se2 Te4'
_chemical_formula_weight         2093.90
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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                   12.2642(11)
_cell_length_b                   13.1320(12)
_cell_length_c                   14.3067(13)
_cell_angle_alpha                79.991(3)
_cell_angle_beta                 66.928(3)
_cell_angle_gamma                88.801(3)
_cell_volume                     2084.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.556
_cell_measurement_theta_min      4.060
_shelx_estimated_absorpt_T_max   0.356
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    13.011
_exptl_absorpt_correction_T_max  0.1642
_exptl_absorpt_correction_T_min  0.0541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.3295.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25837
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.607
_diffrn_reflns_theta_min         4.378
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6893
_reflns_number_total             7311
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.046
_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)+(0.0450P)²+1.3985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0818
_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:
 C15(H15A,H15B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26),
  C27(H27), C32(H32), C34(H34), C36(H36), C39(H39)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_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
Te1 Te 0.52568(2) 0.59747(2) 0.31594(2) 0.03748(8) Uani 1 1 d . . . . .
Te2 Te 0.59227(2) 0.34704(2) 0.37582(2) 0.03745(8) Uani 1 1 d . . . . .
Se1 Se 0.53296(3) 0.15004(3) 0.59891(3) 0.04313(10) Uani 1 1 d . . . . .
S1 S 0.71368(7) 0.61010(6) 0.47240(6) 0.03988(18) Uani 1 1 d . . . . .
F00B F 0.9316(2) 0.6117(3) 0.3366(2) 0.0852(8) Uani 1 1 d . . . . .
F00D F 0.9157(3) 0.6721(3) 0.4708(3) 0.0910(9) Uani 1 1 d . . . . .
F008 F 0.8957(2) 0.5080(2) 0.4806(2) 0.0773(7) Uani 1 1 d . . . . .
O1 O 0.60327(19) 0.47231(17) 0.26821(17) 0.0378(5) Uani 1 1 d . . . . .
O2 O 0.6988(3) 0.7123(2) 0.4271(2) 0.0638(7) Uani 1 1 d . . . . .
O3 O 1.0280(3) -0.0849(3) 0.2031(2) 0.0703(8) Uani 1 1 d . . . . .
O4 O 0.5694(2) 0.24569(19) 0.6482(2) 0.0491(6) Uani 1 1 d . . . . .
O5 O 0.6654(2) 0.5892(2) 0.5835(2) 0.0570(7) Uani 1 1 d . . . . .
O6 O 0.6866(2) 0.5292(2) 0.4270(2) 0.0554(6) Uani 1 1 d . . . . .
O7 O 0.5880(3) 0.1868(2) 0.4688(2) 0.0614(7) Uani 1 1 d . . . . .
C40 C 0.5621(3) 0.2580(3) 0.2786(2) 0.0385(7) Uani 1 1 d . . . . .
C2 C 0.9563(4) 0.3046(4) 0.3425(4) 0.0700(12) Uani 1 1 d . . . . .
H2 H 0.9947 0.2846 0.3885 0.084 Uiso 1 1 calc R U . . .
C3 C 0.2418(4) 0.6026(4) 0.2048(4) 0.0644(11) Uani 1 1 d . . . . .
H3 H 0.1576 0.6014 0.2354 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4280(3) 0.6041(3) 0.2227(3) 0.0393(7) Uani 1 1 d . . . . .
C5 C 0.6022(4) 0.1104(3) 0.1946(3) 0.0526(9) Uani 1 1 d . . . . .
H5 H 0.6454 0.0504 0.1791 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6730(3) 0.6875(3) 0.2017(3) 0.0415(7) Uani 1 1 d . . . . .
C7 C 0.8325(5) -0.0751(4) 0.5984(4) 0.0747(13) Uani 1 1 d . . . . .
H7 H 0.8940 -0.1210 0.5967 0.090 Uiso 1 1 calc R U . . .
C8 C 0.7849(3) 0.6475(3) 0.1783(3) 0.0455(8) Uani 1 1 d . . . . .
H8 H 0.7937 0.5821 0.2145 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2296(5) 0.6034(5) 0.0323(4) 0.0848(16) Uani 1 1 d . . . . .
H9A H 0.2152 0.6752 0.0093 0.127 Uiso 1 1 calc R U . . .
H9B H 0.1535 0.5642 0.0719 0.127 Uiso 1 1 calc R U . . .
H9C H 0.2750 0.5721 -0.0280 0.127 Uiso 1 1 calc R U . . .
C10 C 0.6558(3) 0.0568(3) 0.6030(3) 0.0429(7) Uani 1 1 d . . . . .
C11 C 0.9659(4) 0.3626(4) 0.1724(4) 0.0642(11) Uani 1 1 d . . . . .
H11 H 1.0111 0.3816 0.1002 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6259(3) 0.1699(3) 0.2557(3) 0.0468(8) Uani 1 1 d . . . . .
H12 H 0.6851 0.1512 0.2820 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7605(4) 0.8371(3) 0.0708(3) 0.0592(10) Uani 1 1 d . . . . .
H13 H 0.7516 0.9019 0.0338 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7783(3) 0.3386(3) 0.3153(3) 0.0451(8) Uani 1 1 d . . . . .
C15 C 1.1005(5) -0.1613(4) 0.1942(4) 0.0751(13) Uani 1 1 d . . . . .
H15A H 1.0692 -0.2192 0.1744 0.090 Uiso 1 1 calc R U . . .
H15B H 1.1060 -0.1868 0.2615 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4777(3) 0.2867(3) 0.2387(3) 0.0460(8) Uani 1 1 d . . . . .
H16 H 0.4353 0.3473 0.2528 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8322(5) 0.0173(4) 0.6302(5) 0.0793(14) Uani 1 1 d . . . . .
H17 H 0.8938 0.0360 0.6495 0.095 Uiso 1 1 calc R U . . .
C18 C 0.4852(3) 0.5995(3) 0.1189(3) 0.0507(9) Uani 1 1 d . . . . .
H18 H 0.5692 0.5968 0.0890 0.061 Uiso 1 1 calc R U . . .
C19 C 1.1576(4) 0.3220(5) 0.1937(6) 0.100(2) Uani 1 1 d . . . . .
H19A H 1.1879 0.3400 0.1182 0.150 Uiso 1 1 calc R U . . .
H19B H 1.1772 0.2510 0.2138 0.150 Uiso 1 1 calc R U . . .
H19C H 1.1940 0.3698 0.2200 0.150 Uiso 1 1 calc R U . . .
C20 C 0.4205(4) 0.5988(3) 0.0585(3) 0.0564(10) Uani 1 1 d . . . . .
H20 H 0.4609 0.5966 -0.0129 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7412(4) 0.0841(3) 0.6341(4) 0.0638(11) Uani 1 1 d . . . . .
H21 H 0.7387 0.1476 0.6581 0.077 Uiso 1 1 calc R U . . .
C22 C 0.3062(3) 0.6059(3) 0.2654(3) 0.0523(9) Uani 1 1 d . . . . .
H22 H 0.2660 0.6093 0.3365 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8730(4) 0.7992(3) 0.0471(3) 0.0562(9) Uani 1 1 d . . . . .
C24 C 0.6555(4) -0.0371(3) 0.5716(3) 0.0534(9) Uani 1 1 d . . . . .
H24 H 0.5943 -0.0564 0.5522 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4878(5) 0.0691(4) 0.0923(4) 0.0774(14) Uani 1 1 d . . . . .
H25A H 0.4312 0.0126 0.1385 0.116 Uiso 1 1 calc R U . . .
H25B H 0.5607 0.0401 0.0491 0.116 Uiso 1 1 calc R U . . .
H25C H 0.4529 0.1105 0.0482 0.116 Uiso 1 1 calc R U . . .
C26 C 0.6605(4) 0.7822(3) 0.1477(3) 0.0514(9) Uani 1 1 d . . . . .
H26 H 0.5843 0.8095 0.1630 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7458(5) -0.1021(3) 0.5692(4) 0.0700(13) Uani 1 1 d . . . . .
H27 H 0.7475 -0.1664 0.5468 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5165(3) 0.1370(3) 0.1558(3) 0.0541(9) Uani 1 1 d . . . . .
C29 C 1.0243(4) 0.3298(4) 0.2388(4) 0.0676(12) Uani 1 1 d . . . . .
C30 C 0.2993(4) 0.6012(3) 0.0998(3) 0.0578(10) Uani 1 1 d . . . . .
C31 C 0.9087(4) -0.1109(4) 0.2788(4) 0.0759(13) Uani 1 1 d . . . . .
H31A H 0.9107 -0.1414 0.3464 0.091 Uiso 1 1 calc R U . . .
H31B H 0.8700 -0.1627 0.2574 0.091 Uiso 1 1 calc R U . . .
C32 C 0.4564(3) 0.2248(3) 0.1775(3) 0.0541(9) Uani 1 1 d . . . . .
H32 H 0.3985 0.2440 0.1498 0.065 Uiso 1 1 calc R U . . .
C33 C 0.9819(5) 0.8594(4) -0.0346(4) 0.0780(14) Uani 1 1 d . . . . .
H33A H 0.9595 0.9051 -0.0854 0.117 Uiso 1 1 calc R U . . .
H33B H 1.0394 0.8111 -0.0692 0.117 Uiso 1 1 calc R U . . .
H33C H 1.0176 0.9010 -0.0023 0.117 Uiso 1 1 calc R U . . .
C34 C 0.8829(3) 0.7037(3) 0.1020(3) 0.0525(9) Uani 1 1 d . . . . .
H34 H 0.9591 0.6763 0.0867 0.063 Uiso 1 1 calc R U . . .
C35 C 1.2229(5) -0.1245(5) 0.1131(5) 0.0864(16) Uani 1 1 d . . . . .
H35A H 1.2184 -0.1044 0.0455 0.130 Uiso 1 1 calc R U . . .
H35B H 1.2775 -0.1806 0.1104 0.130 Uiso 1 1 calc R U . . .
H35C H 1.2520 -0.0648 0.1310 0.130 Uiso 1 1 calc R U . . .
C36 C 0.8342(4) 0.3070(3) 0.3827(4) 0.0580(10) Uani 1 1 d . . . . .
H36 H 0.7892 0.2875 0.4548 0.070 Uiso 1 1 calc R U . . .
C37 C 0.8404(5) -0.0163(5) 0.2883(4) 0.119(3) Uani 1 1 d . . . . .
H37A H 0.8370 0.0126 0.2216 0.179 Uiso 1 1 calc R U . . .
H37B H 0.8793 0.0348 0.3091 0.179 Uiso 1 1 calc R U . . .
H37C H 0.7597 -0.0337 0.3405 0.179 Uiso 1 1 calc R U . . .
C38 C 0.8729(3) 0.6004(3) 0.4381(3) 0.0577(10) Uani 1 1 d . . . . .
C39 C 0.8431(3) 0.3678(3) 0.2107(3) 0.0529(9) Uani 1 1 d . . . . .
H39 H 0.8045 0.3910 0.1654 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O1 1.972(2) . ?
Te1 O4 2.380(2) 2_666 ?
Te1 C4 2.105(3) . ?
Te1 C6 2.106(3) . ?
Te2 O1 2.015(2) . ?
Te2 O7 2.276(3) . ?
Te2 C40 2.104(3) . ?
Te2 C14 2.107(3) . ?
Se1 O4 1.689(2) . ?
Se1 O7 1.694(3) . ?
Se1 C10 1.934(3) . ?
S1 O2 1.426(3) . ?
S1 O5 1.439(3) . ?
S1 O6 1.444(3) . ?
S1 C38 1.825(4) . ?
F00B C38 1.327(5) . ?
F00D C38 1.322(5) . ?
F008 C38 1.335(5) . ?
O3 C15 1.317(6) . ?
O3 C31 1.442(5) . ?
O4 Te1 2.379(2) 2_666 ?
C40 C12 1.395(5) . ?
C40 C16 1.382(5) . ?
C2 H2 0.9500 . ?
C2 C29 1.371(7) . ?
C2 C36 1.380(6) . ?
C3 H3 0.9500 . ?
C3 C22 1.388(6) . ?
C3 C30 1.391(6) . ?
C4 C18 1.383(5) . ?
C4 C22 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C12 1.381(5) . ?
C5 C28 1.382(6) . ?
C6 C8 1.394(5) . ?
C6 C26 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C17 1.368(7) . ?
C7 C27 1.359(7) . ?
C8 H8 0.9500 . ?
C8 C34 1.382(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C30 1.517(6) . ?
C10 C21 1.364(6) . ?
C10 C24 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C29 1.406(7) . ?
C11 C39 1.391(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C23 1.388(6) . ?
C13 C26 1.392(6) . ?
C14 C36 1.392(5) . ?
C14 C39 1.379(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C35 1.518(7) . ?
C16 H16 0.9500 . ?
C16 C32 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C21 1.395(6) . ?
C18 H18 0.9500 . ?
C18 C20 1.385(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C29 1.513(6) . ?
C20 H20 0.9500 . ?
C20 C30 1.370(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C33 1.508(6) . ?
C23 C34 1.390(6) . ?
C24 H24 0.9500 . ?
C24 C27 1.377(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C28 1.512(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C32 1.372(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C37 1.479(7) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te1 O4 172.43(9) . 2_666 ?
O1 Te1 C4 91.86(11) . . ?
O1 Te1 C6 88.82(11) . . ?
C4 Te1 O4 81.56(11) . 2_666 ?
C4 Te1 C6 94.97(13) . . ?
C6 Te1 O4 88.04(11) . 2_666 ?
O1 Te2 O7 167.64(9) . . ?
O1 Te2 C40 87.07(11) . . ?
O1 Te2 C14 91.39(12) . . ?
C40 Te2 O7 81.31(12) . . ?
C40 Te2 C14 96.22(13) . . ?
C14 Te2 O7 85.71(13) . . ?
O4 Se1 O7 107.70(14) . . ?
O4 Se1 C10 98.94(13) . . ?
O7 Se1 C10 96.43(14) . . ?
O2 S1 O5 114.99(18) . . ?
O2 S1 O6 114.40(18) . . ?
O2 S1 C38 105.95(19) . . ?
O5 S1 O6 114.10(18) . . ?
O5 S1 C38 103.04(18) . . ?
O6 S1 C38 102.39(18) . . ?
Te1 O1 Te2 117.94(11) . . ?
C15 O3 C31 115.0(4) . . ?
Se1 O4 Te1 129.38(13) . 2_666 ?
Se1 O7 Te2 128.01(14) . . ?
C12 C40 Te2 120.1(2) . . ?
C16 C40 Te2 119.4(2) . . ?
C16 C40 C12 120.4(3) . . ?
C29 C2 H2 118.8 . . ?
C29 C2 C36 122.5(4) . . ?
C36 C2 H2 118.8 . . ?
C22 C3 H3 119.6 . . ?
C22 C3 C30 120.7(4) . . ?
C30 C3 H3 119.6 . . ?
C18 C4 Te1 120.1(2) . . ?
C22 C4 Te1 120.5(3) . . ?
C22 C4 C18 119.3(3) . . ?
C12 C5 H5 119.5 . . ?
C12 C5 C28 120.9(4) . . ?
C28 C5 H5 119.5 . . ?
C8 C6 Te1 118.1(3) . . ?
C26 C6 Te1 121.9(3) . . ?
C26 C6 C8 120.0(3) . . ?
C17 C7 H7 119.7 . . ?
C27 C7 H7 119.7 . . ?
C27 C7 C17 120.7(4) . . ?
C6 C8 H8 120.3 . . ?
C34 C8 C6 119.5(4) . . ?
C34 C8 H8 120.3 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C30 C9 H9A 109.5 . . ?
C30 C9 H9B 109.5 . . ?
C30 C9 H9C 109.5 . . ?
C21 C10 Se1 120.6(3) . . ?
C21 C10 C24 121.3(4) . . ?
C24 C10 Se1 118.0(3) . . ?
C29 C11 H11 119.5 . . ?
C39 C11 H11 119.5 . . ?
C39 C11 C29 121.0(4) . . ?
C40 C12 H12 120.3 . . ?
C5 C12 C40 119.4(3) . . ?
C5 C12 H12 120.3 . . ?
C23 C13 H13 119.3 . . ?
C23 C13 C26 121.5(4) . . ?
C26 C13 H13 119.3 . . ?
C36 C14 Te2 119.1(3) . . ?
C39 C14 Te2 119.9(3) . . ?
C39 C14 C36 121.0(4) . . ?
O3 C15 H15A 109.6 . . ?
O3 C15 H15B 109.6 . . ?
O3 C15 C35 110.2(4) . . ?
H15A C15 H15B 108.1 . . ?
C35 C15 H15A 109.6 . . ?
C35 C15 H15B 109.6 . . ?
C40 C16 H16 120.8 . . ?
C40 C16 C32 118.5(3) . . ?
C32 C16 H16 120.8 . . ?
C7 C17 H17 120.1 . . ?
C7 C17 C21 119.8(5) . . ?
C21 C17 H17 120.1 . . ?
C4 C18 H18 119.9 . . ?
C4 C18 C20 120.1(4) . . ?
C20 C18 H18 119.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C19 H19A 109.5 . . ?
C29 C19 H19B 109.5 . . ?
C29 C19 H19C 109.5 . . ?
C18 C20 H20 119.4 . . ?
C30 C20 C18 121.3(4) . . ?
C30 C20 H20 119.4 . . ?
C10 C21 C17 118.9(4) . . ?
C10 C21 H21 120.6 . . ?
C17 C21 H21 120.6 . . ?
C3 C22 H22 119.9 . . ?
C4 C22 C3 120.2(4) . . ?
C4 C22 H22 119.9 . . ?
C13 C23 C33 121.7(4) . . ?
C13 C23 C34 117.9(4) . . ?
C34 C23 C33 120.4(4) . . ?
C10 C24 H24 120.6 . . ?
C27 C24 C10 118.7(4) . . ?
C27 C24 H24 120.6 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
C28 C25 H25C 109.5 . . ?
C6 C26 C13 119.5(4) . . ?
C6 C26 H26 120.3 . . ?
C13 C26 H26 120.3 . . ?
C7 C27 C24 120.6(4) . . ?
C7 C27 H27 119.7 . . ?
C24 C27 H27 119.7 . . ?
C5 C28 C25 120.5(4) . . ?
C32 C28 C5 118.8(3) . . ?
C32 C28 C25 120.6(4) . . ?
C2 C29 C11 117.8(4) . . ?
C2 C29 C19 122.8(5) . . ?
C11 C29 C19 119.4(5) . . ?
C3 C30 C9 120.9(4) . . ?
C20 C30 C3 118.4(4) . . ?
C20 C30 C9 120.8(4) . . ?
O3 C31 H31A 109.8 . . ?
O3 C31 H31B 109.8 . . ?
O3 C31 C37 109.4(4) . . ?
H31A C31 H31B 108.2 . . ?
C37 C31 H31A 109.8 . . ?
C37 C31 H31B 109.8 . . ?
C16 C32 H32 119.0 . . ?
C28 C32 C16 122.0(4) . . ?
C28 C32 H32 119.0 . . ?
C23 C33 H33A 109.5 . . ?
C23 C33 H33B 109.5 . . ?
C23 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8 C34 C23 121.7(4) . . ?
C8 C34 H34 119.2 . . ?
C23 C34 H34 119.2 . . ?
C15 C35 H35A 109.5 . . ?
C15 C35 H35B 109.5 . . ?
C15 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C36 C14 118.6(4) . . ?
C2 C36 H36 120.7 . . ?
C14 C36 H36 120.7 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F00B C38 S1 111.1(3) . . ?
F00B C38 F008 107.9(4) . . ?
F00D C38 S1 111.4(3) . . ?
F00D C38 F00B 107.9(4) . . ?
F00D C38 F008 107.9(3) . . ?
F008 C38 S1 110.5(3) . . ?
C11 C39 H39 120.5 . . ?
C14 C39 C11 119.0(4) . . ?
C14 C39 H39 120.5 . . ?

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
Te1 C4 C18 C20 176.9(3) . . . . ?
Te1 C4 C22 C3 -175.3(3) . . . . ?
Te1 C6 C8 C34 178.5(3) . . . . ?
Te1 C6 C26 C13 -178.1(3) . . . . ?
Te2 C40 C12 C5 177.8(3) . . . . ?
Te2 C40 C16 C32 -177.9(3) . . . . ?
Te2 C14 C36 C2 -178.2(3) . . . . ?
Te2 C14 C39 C11 179.4(3) . . . . ?
Se1 C10 C21 C17 -176.3(4) . . . . ?
Se1 C10 C24 C27 176.8(3) . . . . ?
O2 S1 C38 F00B -62.6(3) . . . . ?
O2 S1 C38 F00D 57.8(4) . . . . ?
O2 S1 C38 F008 177.7(3) . . . . ?
O4 Se1 O7 Te2 -39.7(2) . . . . ?
O5 S1 C38 F00B 176.3(3) . . . . ?
O5 S1 C38 F00D -63.4(4) . . . . ?
O5 S1 C38 F008 56.5(3) . . . . ?
O6 S1 C38 F00B 57.6(3) . . . . ?
O6 S1 C38 F00D 178.0(3) . . . . ?
O6 S1 C38 F008 -62.2(3) . . . . ?
O7 Se1 O4 Te1 82.1(2) . . . 2_666 ?
C40 C16 C32 C28 -0.1(6) . . . . ?
C4 C18 C20 C30 -0.9(6) . . . . ?
C5 C28 C32 C16 -1.1(6) . . . . ?
C6 C8 C34 C23 -0.5(6) . . . . ?
C7 C17 C21 C10 -1.9(8) . . . . ?
C8 C6 C26 C13 -0.6(6) . . . . ?
C10 Se1 O4 Te1 -178.17(18) . . . 2_666 ?
C10 Se1 O7 Te2 -141.2(2) . . . . ?
C10 C24 C27 C7 0.9(7) . . . . ?
C12 C40 C16 C32 1.3(5) . . . . ?
C12 C5 C28 C25 -177.6(4) . . . . ?
C12 C5 C28 C32 1.1(6) . . . . ?
C13 C23 C34 C8 -0.2(6) . . . . ?
C15 O3 C31 C37 174.3(5) . . . . ?
C16 C40 C12 C5 -1.4(5) . . . . ?
C17 C7 C27 C24 -0.4(8) . . . . ?
C18 C4 C22 C3 0.3(6) . . . . ?
C18 C20 C30 C3 -1.0(7) . . . . ?
C18 C20 C30 C9 178.3(4) . . . . ?
C21 C10 C24 C27 -2.0(6) . . . . ?
C22 C3 C30 C9 -176.7(5) . . . . ?
C22 C3 C30 C20 2.6(7) . . . . ?
C22 C4 C18 C20 1.3(6) . . . . ?
C23 C13 C26 C6 -0.2(6) . . . . ?
C24 C10 C21 C17 2.5(7) . . . . ?
C25 C28 C32 C16 177.6(4) . . . . ?
C26 C6 C8 C34 1.0(5) . . . . ?
C26 C13 C23 C33 -178.7(4) . . . . ?
C26 C13 C23 C34 0.6(6) . . . . ?
C27 C7 C17 C21 0.9(9) . . . . ?
C28 C5 C12 C40 0.1(6) . . . . ?
C29 C2 C36 C14 -1.5(7) . . . . ?
C29 C11 C39 C14 -1.0(6) . . . . ?
C30 C3 C22 C4 -2.2(7) . . . . ?
C31 O3 C15 C35 -179.7(4) . . . . ?
C33 C23 C34 C8 179.1(4) . . . . ?
C36 C2 C29 C11 2.2(7) . . . . ?
C36 C2 C29 C19 -176.7(5) . . . . ?
C36 C14 C39 C11 1.7(6) . . . . ?
C39 C11 C29 C2 -0.9(7) . . . . ?
C39 C11 C29 C19 178.0(4) . . . . ?
C39 C14 C36 C2 -0.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
