# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A19
_database_code_depnum_ccdc_archive 'CCDC 2205312'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_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         'C25 H21 O S Te, B F4, H2 O'
_chemical_formula_sum            'C25 H23 B F4 O2 S Te'
_chemical_formula_weight         601.90
_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 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Te Te -0.5308 1.6751 '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                   11.7625(19)
_cell_length_b                   14.972(4)
_cell_length_c                   15.390(3)
_cell_angle_alpha                83.26(3)
_cell_angle_beta                 71.08(2)
_cell_angle_gamma                68.25(2)
_cell_volume                     2381.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    125
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.40
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.1415
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18166
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.399
_diffrn_ambient_temperature      125.15
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5239
_reflns_number_total             8545
_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       'CrystalClear-SM Expert 2.0 r6'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r6 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r6'
_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    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     506
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.046
_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)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Free rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C41(H41A,H41B), C42(H42A,H42B)
4.c Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C49(H49A,H49B,H49C)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33),
  C37(H37), C38(H38), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.98738(6) 0.83677(5) 0.33321(4) 0.0431(2) Uani 1 1 d . . . . .
Te2 Te 0.48524(6) 0.69133(5) 0.17460(4) 0.0425(2) Uani 1 1 d . . . . .
S1 S 0.8957(2) 0.78418(17) 0.19987(17) 0.0407(6) Uani 1 1 d . . . . .
S4 S 0.5987(2) 0.73881(17) 0.29606(17) 0.0423(6) Uani 1 1 d . . . . .
F1 F 0.2086(7) 0.2256(5) 0.5033(5) 0.117(3) Uani 1 1 d . . . . .
F2 F 0.3057(7) 0.2940(6) 0.3828(5) 0.091(2) Uani 1 1 d . . . . .
F3 F 0.1238(8) 0.3841(5) 0.4866(5) 0.093(2) Uani 1 1 d . . . . .
F4 F 0.1192(7) 0.2862(5) 0.3905(6) 0.099(2) Uani 1 1 d . . . . .
F5 F 0.1671(9) 0.2592(10) 0.0833(6) 0.173(5) Uani 1 1 d . . . . .
F6 F 0.2973(7) 0.2166(5) -0.0553(5) 0.090(2) Uani 1 1 d . . . . .
F7 F 0.3445(13) 0.1429(7) 0.0644(9) 0.199(6) Uani 1 1 d . . . . .
F8 F 0.3538(7) 0.2866(5) 0.0335(5) 0.101(2) Uani 1 1 d . . . . .
O1 O 1.0586(8) 0.8918(5) 0.4012(5) 0.072(2) Uani 1 1 d . . . . .
O2 O 0.3858(7) 0.6454(5) 0.1201(4) 0.0583(19) Uani 1 1 d . . . . .
O3 O 0.4664(10) 0.2821(8) 0.1946(8) 0.116(3) Uani 1 1 d G U . . .
H3A H 0.438922 0.338356 0.233345 0.174 Uiso 1 1 d G U . . .
H3B H 0.423206 0.267705 0.165527 0.174 Uiso 1 1 d G U . . .
O4 O 0.0212(9) 0.2070(8) 0.2687(7) 0.105(3) Uani 1 1 d G U . . .
H4A H 0.071486 0.171584 0.220499 0.157 Uiso 1 1 d G U . . .
H4B H 0.060880 0.244362 0.272884 0.157 Uiso 1 1 d G U . . .
C1 C 1.1021(8) 0.8731(6) 0.2089(6) 0.038(2) Uani 1 1 d . . . . .
C2 C 1.1962(9) 0.9085(7) 0.2094(7) 0.050(3) Uani 1 1 d . . . . .
H2 H 1.210521 0.912552 0.265845 0.060 Uiso 1 1 calc R U . . .
C3 C 1.2699(10) 0.9381(7) 0.1282(7) 0.054(3) Uani 1 1 d . . . . .
H3 H 1.331673 0.963698 0.130589 0.064 Uiso 1 1 calc R U . . .
C4 C 1.2540(10) 0.9308(7) 0.0457(7) 0.050(2) Uani 1 1 d . . . . .
C5 C 1.1608(9) 0.8956(6) 0.0454(6) 0.039(2) Uani 1 1 d . . . . .
C6 C 1.1518(10) 0.8962(6) -0.0442(7) 0.046(2) Uani 1 1 d . . . . .
C7 C 1.0614(10) 0.8685(6) -0.0560(7) 0.048(2) Uani 1 1 d . . . . .
H7 H 1.051817 0.871049 -0.115346 0.057 Uiso 1 1 calc R U . . .
C8 C 0.9790(9) 0.8350(6) 0.0209(6) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.915517 0.815161 0.012190 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9921(8) 0.8315(6) 0.1073(6) 0.036(2) Uani 1 1 d . . . . .
C10 C 1.0825(9) 0.8651(6) 0.1231(6) 0.038(2) Uani 1 1 d . . . . .
C11 C 1.3176(10) 0.9583(8) -0.0499(7) 0.062(3) Uani 1 1 d . . . . .
H11A H 1.411556 0.923024 -0.068231 0.075 Uiso 1 1 calc R U . . .
H11B H 1.301409 1.028246 -0.053600 0.075 Uiso 1 1 calc R U . . .
C12 C 1.2552(10) 0.9299(7) -0.1131(7) 0.060(3) Uani 1 1 d . . . . .
H12A H 1.216701 0.985758 -0.148765 0.072 Uiso 1 1 calc R U . . .
H12B H 1.319325 0.877512 -0.155990 0.072 Uiso 1 1 calc R U . . .
C13 C 0.8267(9) 0.9640(7) 0.3449(6) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.8464(11) 1.0523(7) 0.3261(7) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.930478 1.054786 0.307460 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7397(12) 1.1354(7) 0.3354(7) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.750118 1.195963 0.321932 0.070 Uiso 1 1 calc R U . . .
C16 C 0.6179(11) 1.1306(8) 0.3644(7) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.545625 1.188394 0.370297 0.071 Uiso 1 1 calc R U . . .
C17 C 0.5987(10) 1.0450(8) 0.3847(7) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.513931 1.043938 0.404117 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7018(10) 0.9603(7) 0.3772(6) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.689063 0.900776 0.393322 0.056 Uiso 1 1 calc R U . . .
C19 C 1.0688(11) 0.8559(8) 0.4898(7) 0.060(3) Uani 1 1 d . . . . .
H19A H 1.106748 0.892213 0.513493 0.072 Uiso 1 1 calc R U . . .
H19B H 0.983106 0.863010 0.531978 0.072 Uiso 1 1 calc R U . . .
H19C H 1.123497 0.787721 0.484668 0.072 Uiso 1 1 calc R U . . .
C20 C 0.9977(9) 0.6585(6) 0.1976(7) 0.042(2) Uani 1 1 d . . . . .
C21 C 1.0905(10) 0.6147(7) 0.1178(7) 0.049(2) Uani 1 1 d . . . . .
H21 H 1.104373 0.649912 0.062294 0.058 Uiso 1 1 calc R U . . .
C22 C 1.1626(11) 0.5180(7) 0.1213(8) 0.059(3) Uani 1 1 d . . . . .
H22 H 1.225851 0.486162 0.067183 0.071 Uiso 1 1 calc R U . . .
C23 C 1.1434(11) 0.4672(8) 0.2030(8) 0.059(3) Uani 1 1 d . . . . .
H23 H 1.193884 0.400983 0.204414 0.071 Uiso 1 1 calc R U . . .
C24 C 1.0518(10) 0.5121(8) 0.2819(8) 0.058(3) Uani 1 1 d . . . . .
H24 H 1.039534 0.476875 0.337516 0.070 Uiso 1 1 calc R U . . .
C25 C 0.9768(9) 0.6095(7) 0.2803(7) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.913246 0.641233 0.334285 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3791(9) 0.6557(6) 0.3060(6) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.2804(9) 0.6248(7) 0.3126(7) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.256975 0.624655 0.259107 0.056 Uiso 1 1 calc R U . . .
C33 C 0.2111(9) 0.5925(7) 0.3984(7) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.140710 0.573700 0.402711 0.064 Uiso 1 1 calc R U . . .
C34 C 0.2506(9) 0.5900(7) 0.4728(7) 0.044(2) Uani 1 1 d . . . . .
C35 C 0.3524(9) 0.6193(6) 0.4654(6) 0.039(2) Uani 1 1 d . . . . .
C36 C 0.3825(10) 0.6111(6) 0.5468(6) 0.044(2) Uani 1 1 d . . . . .
C37 C 0.4843(10) 0.6324(6) 0.5516(7) 0.046(2) Uani 1 1 d . . . . .
H37 H 0.507631 0.623170 0.606490 0.056 Uiso 1 1 calc R U . . .
C38 C 0.5525(10) 0.6685(6) 0.4714(7) 0.047(2) Uani 1 1 d . . . . .
H38 H 0.622918 0.684300 0.472959 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5210(8) 0.6821(6) 0.3892(6) 0.037(2) Uani 1 1 d . . . . .
C40 C 0.4207(9) 0.6540(6) 0.3826(6) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.2016(10) 0.5591(7) 0.5706(7) 0.058(3) Uani 1 1 d . . . . .
H41A H 0.209748 0.490717 0.572975 0.070 Uiso 1 1 calc R U . . .
H41B H 0.110362 0.598898 0.598965 0.070 Uiso 1 1 calc R U . . .
C42 C 0.2881(11) 0.5746(7) 0.6200(7) 0.060(3) Uani 1 1 d . . . . .
H42A H 0.236327 0.622401 0.670167 0.072 Uiso 1 1 calc R U . . .
H42B H 0.333905 0.513494 0.646288 0.072 Uiso 1 1 calc R U . . .
C43 C 0.6423(9) 0.5576(6) 0.1546(6) 0.037(2) Uani 1 1 d . . . . .
C44 C 0.6145(10) 0.4744(7) 0.1648(7) 0.049(2) Uani 1 1 d . . . . .
H44 H 0.528416 0.476658 0.180548 0.059 Uiso 1 1 calc R U . . .
C45 C 0.7160(11) 0.3877(7) 0.1515(7) 0.058(3) Uani 1 1 d . . . . .
H45 H 0.699605 0.329541 0.155764 0.069 Uiso 1 1 calc R U . . .
C46 C 0.8371(11) 0.3841(8) 0.1325(7) 0.058(3) Uani 1 1 d . . . . .
H46 H 0.904253 0.323215 0.126314 0.069 Uiso 1 1 calc R U . . .
C47 C 0.8673(11) 0.4677(8) 0.1217(7) 0.057(3) Uani 1 1 d . . . . .
H47 H 0.953802 0.464332 0.106716 0.068 Uiso 1 1 calc R U . . .
C48 C 0.7658(9) 0.5565(7) 0.1337(7) 0.048(2) Uani 1 1 d . . . . .
H48 H 0.782022 0.614892 0.127457 0.057 Uiso 1 1 calc R U . . .
C49 C 0.4114(11) 0.6491(9) 0.0239(7) 0.071(4) Uani 1 1 d . . . . .
H49A H 0.355138 0.624130 0.007187 0.085 Uiso 1 1 calc R U . . .
H49B H 0.395606 0.715832 0.003182 0.085 Uiso 1 1 calc R U . . .
H49C H 0.501366 0.609875 -0.005591 0.085 Uiso 1 1 calc R U . . .
C50 C 0.4881(9) 0.8593(6) 0.3119(7) 0.041(2) Uani 1 1 d . . . . .
C51 C 0.3867(9) 0.8925(7) 0.3889(7) 0.045(2) Uani 1 1 d . . . . .
H51 H 0.373651 0.849866 0.438816 0.054 Uiso 1 1 calc R U . . .
C52 C 0.3017(10) 0.9872(7) 0.3962(7) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.230304 1.008510 0.449797 0.061 Uiso 1 1 calc R U . . .
C53 C 0.3222(10) 1.0496(7) 0.3250(7) 0.046(2) Uani 1 1 d . . . . .
H53 H 0.263965 1.114120 0.328625 0.055 Uiso 1 1 calc R U . . .
C54 C 0.4294(11) 1.0178(8) 0.2471(7) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.446828 1.061489 0.199118 0.069 Uiso 1 1 calc R U . . .
C55 C 0.5081(10) 0.9243(7) 0.2405(7) 0.048(2) Uani 1 1 d . . . . .
H55 H 0.578265 0.902403 0.186307 0.058 Uiso 1 1 calc R U . . .
B1 B 0.1877(13) 0.2967(10) 0.4443(10) 0.057(3) Uani 1 1 d . . . . .
B2 B 0.2945(15) 0.2235(12) 0.0334(10) 0.071(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O1 1.939(6) . ?
Te1 C1 2.099(9) . ?
Te1 C13 2.103(10) . ?
Te2 O2 1.978(6) . ?
Te2 C31 2.130(9) . ?
Te2 C43 2.133(9) . ?
S1 C9 1.768(9) . ?
S1 C20 1.815(10) . ?
S4 C39 1.747(9) . ?
S4 C50 1.779(10) . ?
F1 B1 1.320(14) . ?
F2 B1 1.393(14) . ?
F3 B1 1.362(15) . ?
F4 B1 1.386(14) . ?
F5 B2 1.371(17) . ?
F6 B2 1.371(15) . ?
F7 B2 1.244(15) . ?
F8 B2 1.367(14) . ?
O1 C19 1.432(10) . ?
O2 C49 1.411(11) . ?
O3 H3A 0.9796 . ?
O3 H3B 0.8699 . ?
O4 H4A 0.8701 . ?
O4 H4B 0.8699 . ?
C1 C2 1.395(11) . ?
C1 C10 1.436(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(13) . ?
C4 C5 1.382(13) . ?
C4 C11 1.507(13) . ?
C5 C6 1.416(12) . ?
C5 C10 1.399(12) . ?
C6 C7 1.344(12) . ?
C6 C12 1.533(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.438(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(11) . ?
C9 C10 1.427(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.567(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.407(12) . ?
C13 C18 1.410(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(13) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.385(13) . ?
C20 C25 1.390(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(13) . ?
C25 H25 0.9500 . ?
C31 C32 1.371(12) . ?
C31 C40 1.410(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.445(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.360(13) . ?
C34 C35 1.388(12) . ?
C34 C41 1.511(13) . ?
C35 C36 1.390(12) . ?
C35 C40 1.424(12) . ?
C36 C37 1.374(13) . ?
C36 C42 1.514(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.408(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(11) . ?
C39 C40 1.426(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.545(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.382(12) . ?
C43 C48 1.376(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.339(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.402(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.402(13) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.362(13) . ?
C50 C55 1.400(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.373(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.401(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.356(13) . ?
C55 H55 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 C1 90.3(3) . . ?
O1 Te1 C13 92.1(4) . . ?
C1 Te1 C13 95.9(3) . . ?
O2 Te2 C31 88.1(3) . . ?
O2 Te2 C43 94.0(3) . . ?
C31 Te2 C43 95.3(3) . . ?
C9 S1 C20 101.8(4) . . ?
C39 S4 C50 101.0(4) . . ?
C19 O1 Te1 121.0(6) . . ?
C49 O2 Te2 118.8(6) . . ?
H3A O3 H3B 128.3 . . ?
H4A O4 H4B 104.5 . . ?
C2 C1 Te1 119.8(7) . . ?
C2 C1 C10 119.3(8) . . ?
C10 C1 Te1 120.9(6) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(9) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(9) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 117.9(9) . . ?
C3 C4 C11 131.5(10) . . ?
C5 C4 C11 110.6(9) . . ?
C4 C5 C6 111.3(9) . . ?
C4 C5 C10 125.1(9) . . ?
C10 C5 C6 123.6(8) . . ?
C5 C6 C12 109.6(9) . . ?
C7 C6 C5 119.0(9) . . ?
C7 C6 C12 131.4(9) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(9) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(8) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 S1 119.5(7) . . ?
C8 C9 C10 121.1(8) . . ?
C10 C9 S1 119.5(7) . . ?
C5 C10 C1 115.7(8) . . ?
C5 C10 C9 115.9(8) . . ?
C9 C10 C1 128.3(8) . . ?
C4 C11 H11A 110.7 . . ?
C4 C11 H11B 110.7 . . ?
C4 C11 C12 105.1(8) . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C6 C12 C11 103.1(8) . . ?
C6 C12 H12A 111.1 . . ?
C6 C12 H12B 111.1 . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C14 C13 Te1 118.7(7) . . ?
C14 C13 C18 121.1(9) . . ?
C18 C13 Te1 120.0(7) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(10) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(10) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(11) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(10) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 120.7 . . ?
C17 C18 C13 118.5(9) . . ?
C17 C18 H18 120.7 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 S1 121.7(7) . . ?
C21 C20 C25 122.3(9) . . ?
C25 C20 S1 116.0(8) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.1(10) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(11) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(10) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(10) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 118.2(10) . . ?
C20 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C32 C31 Te2 119.2(7) . . ?
C32 C31 C40 121.2(8) . . ?
C40 C31 Te2 119.2(6) . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(9) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117.4(9) . . ?
C34 C33 H33 121.3 . . ?
C33 C34 C35 120.3(9) . . ?
C33 C34 C41 130.9(9) . . ?
C35 C34 C41 108.8(8) . . ?
C34 C35 C36 113.5(8) . . ?
C34 C35 C40 123.8(8) . . ?
C36 C35 C40 122.7(8) . . ?
C35 C36 C42 107.9(9) . . ?
C37 C36 C35 121.8(9) . . ?
C37 C36 C42 130.3(9) . . ?
C36 C37 H37 121.6 . . ?
C36 C37 C38 116.9(8) . . ?
C38 C37 H37 121.6 . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.8(9) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 S4 120.3(7) . . ?
C38 C39 C40 120.2(8) . . ?
C40 C39 S4 119.4(6) . . ?
C31 C40 C35 115.1(8) . . ?
C31 C40 C39 129.4(8) . . ?
C35 C40 C39 115.4(8) . . ?
C34 C41 H41A 110.9 . . ?
C34 C41 H41B 110.9 . . ?
C34 C41 C42 104.4(8) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
C36 C42 C41 105.4(8) . . ?
C36 C42 H42A 110.7 . . ?
C36 C42 H42B 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C44 C43 Te2 117.6(7) . . ?
C48 C43 Te2 120.0(7) . . ?
C48 C43 C44 122.4(9) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 C43 117.8(10) . . ?
C45 C44 H44 121.1 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(10) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(10) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 121.1 . . ?
C46 C47 C48 117.8(10) . . ?
C48 C47 H47 121.1 . . ?
C43 C48 C47 118.9(9) . . ?
C43 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
O2 C49 H49A 109.5 . . ?
O2 C49 H49B 109.5 . . ?
O2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 S4 124.5(7) . . ?
C51 C50 C55 118.1(9) . . ?
C55 C50 S4 117.4(8) . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C52 121.7(9) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.3(10) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.7(10) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(10) . . ?
C55 C54 H54 120.2 . . ?
C50 C55 H55 119.3 . . ?
C54 C55 C50 121.5(10) . . ?
C54 C55 H55 119.3 . . ?
F1 B1 F2 108.4(11) . . ?
F1 B1 F3 112.3(11) . . ?
F1 B1 F4 112.3(11) . . ?
F3 B1 F2 110.1(10) . . ?
F3 B1 F4 108.4(11) . . ?
F4 B1 F2 105.0(11) . . ?
F5 B2 F6 105.8(11) . . ?
F7 B2 F5 108.4(13) . . ?
F7 B2 F6 111.0(15) . . ?
F7 B2 F8 113.4(12) . . ?
F8 B2 F5 110.8(14) . . ?
F8 B2 F6 107.1(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3B F8 0.87 2.38 3.152(13) 148.7 . yes
O4 H4A F5 0.87 2.52 2.999(14) 115.5 . yes
O4 H4B F4 0.87 2.35 3.030(13) 135.1 . yes
C18 H18 F1 0.95 2.53 3.182(11) 125.8 2_666 yes
C32 H32 O2 0.95 2.25 2.845(12) 119.9 . yes

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 C1 C2 C3 -176.6(7) . . . . ?
Te1 C1 C10 C5 177.1(6) . . . . ?
Te1 C1 C10 C9 -1.7(13) . . . . ?
Te1 C13 C14 C15 -179.0(7) . . . . ?
Te1 C13 C18 C17 179.5(7) . . . . ?
Te2 C31 C32 C33 175.1(7) . . . . ?
Te2 C31 C40 C35 -173.4(6) . . . . ?
Te2 C31 C40 C39 6.7(14) . . . . ?
Te2 C43 C44 C45 179.7(7) . . . . ?
Te2 C43 C48 C47 179.4(7) . . . . ?
S1 C9 C10 C1 -5.1(13) . . . . ?
S1 C9 C10 C5 176.0(6) . . . . ?
S1 C20 C21 C22 -178.7(7) . . . . ?
S1 C20 C25 C24 179.2(7) . . . . ?
S4 C39 C40 C31 7.4(14) . . . . ?
S4 C39 C40 C35 -172.5(7) . . . . ?
S4 C50 C51 C52 -178.5(7) . . . . ?
S4 C50 C55 C54 -179.3(8) . . . . ?
C1 C2 C3 C4 -1.8(16) . . . . ?
C2 C1 C10 C5 -0.8(13) . . . . ?
C2 C1 C10 C9 -179.7(9) . . . . ?
C2 C3 C4 C5 1.7(15) . . . . ?
C2 C3 C4 C11 178.8(10) . . . . ?
C3 C4 C5 C6 177.4(9) . . . . ?
C3 C4 C5 C10 -1.3(15) . . . . ?
C3 C4 C11 C12 179.7(11) . . . . ?
C4 C5 C6 C7 -176.9(9) . . . . ?
C4 C5 C6 C12 3.6(11) . . . . ?
C4 C5 C10 C1 0.8(14) . . . . ?
C4 C5 C10 C9 179.8(9) . . . . ?
C4 C11 C12 C6 4.8(11) . . . . ?
C5 C4 C11 C12 -3.0(12) . . . . ?
C5 C6 C7 C8 -2.6(14) . . . . ?
C5 C6 C12 C11 -5.2(11) . . . . ?
C6 C5 C10 C1 -177.7(8) . . . . ?
C6 C5 C10 C9 1.3(13) . . . . ?
C6 C7 C8 C9 0.3(14) . . . . ?
C7 C6 C12 C11 175.4(10) . . . . ?
C7 C8 C9 S1 -176.7(7) . . . . ?
C7 C8 C9 C10 3.0(14) . . . . ?
C8 C9 C10 C1 175.1(9) . . . . ?
C8 C9 C10 C5 -3.7(13) . . . . ?
C9 S1 C20 C21 -25.3(9) . . . . ?
C9 S1 C20 C25 154.7(7) . . . . ?
C10 C1 C2 C3 1.4(15) . . . . ?
C10 C5 C6 C7 1.8(14) . . . . ?
C10 C5 C6 C12 -177.7(9) . . . . ?
C11 C4 C5 C6 -0.3(12) . . . . ?
C11 C4 C5 C10 -178.9(9) . . . . ?
C12 C6 C7 C8 176.8(9) . . . . ?
C13 C14 C15 C16 1.3(15) . . . . ?
C14 C13 C18 C17 3.9(14) . . . . ?
C14 C15 C16 C17 0.2(16) . . . . ?
C15 C16 C17 C18 0.3(16) . . . . ?
C16 C17 C18 C13 -2.3(14) . . . . ?
C18 C13 C14 C15 -3.4(14) . . . . ?
C20 S1 C9 C8 92.0(8) . . . . ?
C20 S1 C9 C10 -87.7(8) . . . . ?
C20 C21 C22 C23 -1.1(15) . . . . ?
C21 C20 C25 C24 -0.8(14) . . . . ?
C21 C22 C23 C24 0.3(16) . . . . ?
C22 C23 C24 C25 0.2(16) . . . . ?
C23 C24 C25 C20 0.0(14) . . . . ?
C25 C20 C21 C22 1.3(14) . . . . ?
C31 C32 C33 C34 -2.6(15) . . . . ?
C32 C31 C40 C35 -0.6(13) . . . . ?
C32 C31 C40 C39 179.5(9) . . . . ?
C32 C33 C34 C35 1.0(15) . . . . ?
C32 C33 C34 C41 -179.0(10) . . . . ?
C33 C34 C35 C36 -179.0(9) . . . . ?
C33 C34 C35 C40 0.7(15) . . . . ?
C33 C34 C41 C42 -179.7(11) . . . . ?
C34 C35 C36 C37 176.9(9) . . . . ?
C34 C35 C36 C42 -1.8(11) . . . . ?
C34 C35 C40 C31 -0.9(13) . . . . ?
C34 C35 C40 C39 179.0(9) . . . . ?
C34 C41 C42 C36 -1.3(11) . . . . ?
C35 C34 C41 C42 0.3(11) . . . . ?
C35 C36 C37 C38 3.7(14) . . . . ?
C35 C36 C42 C41 1.9(11) . . . . ?
C36 C35 C40 C31 178.7(9) . . . . ?
C36 C35 C40 C39 -1.3(13) . . . . ?
C36 C37 C38 C39 -0.5(14) . . . . ?
C37 C36 C42 C41 -176.7(10) . . . . ?
C37 C38 C39 S4 173.3(7) . . . . ?
C37 C38 C39 C40 -3.6(14) . . . . ?
C38 C39 C40 C31 -175.7(9) . . . . ?
C38 C39 C40 C35 4.3(13) . . . . ?
C39 S4 C50 C51 11.0(9) . . . . ?
C39 S4 C50 C55 -169.7(7) . . . . ?
C40 C31 C32 C33 2.3(15) . . . . ?
C40 C35 C36 C37 -2.8(14) . . . . ?
C40 C35 C36 C42 178.5(9) . . . . ?
C41 C34 C35 C36 1.0(11) . . . . ?
C41 C34 C35 C40 -179.3(9) . . . . ?
C42 C36 C37 C38 -177.9(9) . . . . ?
C43 C44 C45 C46 2.4(15) . . . . ?
C44 C43 C48 C47 0.4(14) . . . . ?
C44 C45 C46 C47 -2.7(16) . . . . ?
C45 C46 C47 C48 1.6(15) . . . . ?
C46 C47 C48 C43 -0.5(14) . . . . ?
C48 C43 C44 C45 -1.3(14) . . . . ?
C50 S4 C39 C38 -95.3(8) . . . . ?
C50 S4 C39 C40 81.5(8) . . . . ?
C50 C51 C52 C53 -1.6(14) . . . . ?
C51 C50 C55 C54 0.1(14) . . . . ?
C51 C52 C53 C54 -1.3(14) . . . . ?
C52 C53 C54 C55 3.5(15) . . . . ?
C53 C54 C55 C50 -2.9(15) . . . . ?
C55 C50 C51 C52 2.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_19                  
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: This water H atoms probably H-bonds to F2 on a nearby BF4- anion
but attempts to rotate to fit this distribution fails, as it refines back to
the reported position. There is a small residual peak near to the location 
that H3A refines to. The data quality was insufficent to allow for free
refinement of the H-bonded hydrogen atoms.
;
####################################################################### 
# 
# 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_A20
_database_code_depnum_ccdc_archive 'CCDC 2205313'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_A20                 
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Te1            -3.60 eA-3
RESPONSE: Image data required to perform improvements in the absorption correction are unfortunately not available. The best possible adjustments to the available HKL data from a consideration of Fobs vs. Fcalc have been made. The authors recognize this remains a serious deficiency, but that the chemical identity of the compound is on a solid footing.
;
_vrf_PLAT972_A20_2               
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Te1            -3.27 eA-3
RESPONSE: Image data required to perform improvements in the absorption correction are unfortunately not available. The best possible adjustments to the available HKL data from a consideration of Fobs vs. Fcalc have been made. The authors recognize this remains a serious deficiency, but that the chemical identity of the compound is on a solid footing.
;
# Added during the CSD deposition process: Friday 28 October 2022 08:46 AM
# end Validation Reply Form

_audit_creation_date             2022-10-20
_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         'C25 H21 O Se Te, B F4, C H4 O'
_chemical_formula_sum            'C26 H25 B F4 O2 Se Te'
_chemical_formula_weight         662.83
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Te Te -0.5308 1.6751 '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                   10.415(8)
_cell_length_b                   11.443(6)
_cell_length_c                   11.777(6)
_cell_angle_alpha                61.44(3)
_cell_angle_beta                 84.01(4)
_cell_angle_gamma                88.75(4)
_cell_volume                     1225.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5059
_cell_measurement_temperature    125
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.97
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9374
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.027
_diffrn_ambient_temperature      125.15
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3203
_reflns_number_total             4361
_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       'CrystalClear-SM Expert 2.0 r6'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r6 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r6'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -3.590
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0080(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     335
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.093
_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)+(0.1042P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.2161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All B(H) groups
2. Restrained distances
 O26-H26
 0.98 with sigma of 0.005
 C26-H26
 2.0173 with sigma of 0.2
 F5-B1 \\sim F5A-B1
 with sigma of 0.02
 B1-F5A \\sim B1A-F5A
 with sigma of 0.02
 F3-B1 \\sim F3A-B1
 with sigma of 0.02
 F3-B1 \\sim F3-B1A
 with sigma of 0.02
 F2-B1 \\sim F2-B1A
 with sigma of 0.02
 F5-B1 \\sim F5-B1A
 with sigma of 0.02
 F1-B1 \\sim F1-B1A
 with sigma of 0.02
 B1-F3A \\sim B1A-F3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.0005
Uanis(F3A) \\sim Ueq, Uanis(F5A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(B1A) = Uanis(B1)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F3A)=Sof(F5A)=Sof(B1A)=1-FVAR(1)
 Sof(F3)=Sof(F5)=Sof(B1)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
Te1 Te 0.85449(5) 0.16644(5) 0.33678(6) 0.0335(3) Uani 1 1 d . . . . .
Se1 Se 1.02546(9) 0.40504(9) 0.17766(9) 0.0350(3) Uani 1 1 d . . . . .
F1 F 0.8579(7) 0.2575(8) 0.0169(7) 0.078(2) Uani 1 1 d D . . . .
F2 F 0.6970(7) 0.1220(7) 0.1503(6) 0.0661(18) Uani 1 1 d D . . . .
F3 F 0.6652(10) 0.2853(12) -0.0489(9) 0.074(4) Uani 0.734(17) 1 d . . P A 1
F5 F 0.7654(16) 0.1074(12) -0.0295(11) 0.109(5) Uani 0.734(17) 1 d . . P A 1
O1 O 0.7426(7) 0.0216(7) 0.4737(7) 0.0556(19) Uani 1 1 d . . . . .
O26 O 0.6226(10) 0.2065(10) -0.2696(9) 0.082(3) Uani 1 1 d D . . . .
C1 C 0.9385(8) 0.1854(8) 0.4854(8) 0.0279(17) Uani 1 1 d . U . . .
C2 C 0.9062(10) 0.0903(9) 0.6105(10) 0.042(2) Uani 1 1 d . . . . .
H2 H 0.849448 0.018435 0.628011 0.051 Uiso 1 1 calc R U . . .
C3 C 0.9548(11) 0.0960(10) 0.7138(11) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.931242 0.028329 0.800526 0.059 Uiso 1 1 calc R U . . .
C4 C 1.0351(10) 0.1977(9) 0.6906(9) 0.037(2) Uani 1 1 d . U . . .
C5 C 1.0669(9) 0.2982(9) 0.5598(9) 0.0340(18) Uani 1 1 d . . . . .
C6 C 1.1519(9) 0.3998(9) 0.5531(8) 0.0322(18) Uani 1 1 d . U . . .
C7 C 1.1848(9) 0.5033(9) 0.4338(9) 0.037(2) Uani 1 1 d . . . . .
H7 H 1.236054 0.575482 0.424844 0.044 Uiso 1 1 calc R U . . .
C8 C 1.1447(9) 0.5056(9) 0.3237(10) 0.039(2) Uani 1 1 d . . . . .
H8 H 1.171621 0.578155 0.240608 0.047 Uiso 1 1 calc R U . . .
C9 C 1.0663(9) 0.4046(8) 0.3323(10) 0.0365(19) Uani 1 1 d . . . . .
C10 C 1.0225(8) 0.2960(8) 0.4518(10) 0.0339(18) Uani 1 1 d . . . . .
C11 C 1.1036(11) 0.2342(10) 0.7805(10) 0.049(2) Uani 1 1 d . U . . .
H11A H 1.162507 0.163567 0.831381 0.059 Uiso 1 1 calc R U . . .
H11B H 1.040047 0.248109 0.841230 0.059 Uiso 1 1 calc R U . . .
C12 C 1.1808(10) 0.3664(10) 0.6839(10) 0.046(2) Uani 1 1 d . . . . .
H12A H 1.154214 0.438651 0.704094 0.056 Uiso 1 1 calc R U . . .
H12B H 1.274641 0.354206 0.690621 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7081(8) 0.3071(8) 0.3095(10) 0.0353(19) Uani 1 1 d . . . . .
C14 C 0.6851(9) 0.4014(8) 0.1818(10) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.734601 0.404200 0.108064 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5872(10) 0.4897(10) 0.1686(13) 0.055(3) Uani 1 1 d . . . . .
H15 H 0.569583 0.554625 0.084018 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5152(10) 0.4851(10) 0.2753(13) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.447611 0.545646 0.263809 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5404(10) 0.3934(11) 0.3984(13) 0.055(3) Uani 1 1 d . . . . .
H17 H 0.491117 0.391672 0.471795 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6379(9) 0.3031(10) 0.4160(11) 0.046(2) Uani 1 1 d . . . . .
H18 H 0.655350 0.239450 0.501071 0.056 Uiso 1 1 calc R U . . .
C19 C 1.1708(8) 0.3045(8) 0.1580(8) 0.0311(18) Uani 1 1 d . . . . .
C20 C 1.2838(9) 0.2939(10) 0.2129(9) 0.042(2) Uani 1 1 d . . . . .
H20 H 1.291378 0.335194 0.265359 0.050 Uiso 1 1 calc R U . . .
C21 C 1.3852(9) 0.2253(9) 0.1937(8) 0.037(2) Uani 1 1 d . U . . .
H21 H 1.462086 0.217218 0.233496 0.045 Uiso 1 1 calc R U . . .
C22 C 1.3732(10) 0.1669(9) 0.1135(9) 0.042(2) Uani 1 1 d . . . . .
H22 H 1.443878 0.121986 0.095799 0.050 Uiso 1 1 calc R U . . .
C23 C 1.2598(10) 0.1746(9) 0.0611(9) 0.043(2) Uani 1 1 d . . . . .
H23 H 1.250283 0.130791 0.011196 0.051 Uiso 1 1 calc R U . . .
C24 C 1.1592(9) 0.2462(8) 0.0807(8) 0.0352(19) Uani 1 1 d . . . . .
H24 H 1.082194 0.255051 0.040933 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6676(11) -0.0581(10) 0.4402(12) 0.056(3) Uani 1 1 d . . . . .
H25A H 0.722332 -0.085801 0.385016 0.068 Uiso 1 1 calc R U . . .
H25B H 0.596539 -0.006090 0.392971 0.068 Uiso 1 1 calc R U . . .
H25C H 0.632246 -0.136982 0.519583 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4940(14) 0.1696(13) -0.2200(15) 0.080(4) Uani 1 1 d D . . . .
H26A H 0.489155 0.079699 -0.145569 0.096 Uiso 1 1 calc R U . . .
H26B H 0.445455 0.170971 -0.287507 0.096 Uiso 1 1 calc R U . . .
H26C H 0.456860 0.232285 -0.191901 0.096 Uiso 1 1 calc R U . . .
B1 B 0.7476(16) 0.1897(17) 0.0220(14) 0.045(3) Uani 0.734(17) 1 d D . P A 1
H26 H 0.657(9) 0.175(10) -0.186(5) 0.068 Uiso 1 1 d D U . . .
F3A F 0.691(3) 0.210(3) -0.062(3) 0.070(7) Uani 0.266(17) 1 d . U P A 2
F5A F 0.852(3) 0.074(3) 0.034(3) 0.066(7) Uani 0.266(17) 1 d . U P A 2
B1A B 0.770(4) 0.161(5) 0.033(3) 0.045(3) Uani 0.266(17) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Se1 2.960(2) . ?
Te1 O1 1.960(7) . ?
Te1 C1 2.137(8) . ?
Te1 C13 2.126(9) . ?
Se1 C9 1.911(10) . ?
Se1 C19 1.943(9) . ?
F1 B1 1.381(16) . ?
F1 B1A 1.38(2) . ?
F2 B1 1.376(15) . ?
F2 B1A 1.37(2) . ?
F3 B1 1.36(2) . ?
F5 B1 1.343(18) . ?
O1 C25 1.427(12) . ?
O26 C26 1.392(17) . ?
O26 H26 0.980(5) . ?
C1 C2 1.360(13) . ?
C1 C10 1.422(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(14) . ?
C4 C5 1.422(13) . ?
C4 C11 1.549(13) . ?
C5 C6 1.444(13) . ?
C5 C10 1.409(13) . ?
C6 C7 1.349(13) . ?
C6 C12 1.463(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(13) . ?
C9 C10 1.397(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.564(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.413(13) . ?
C13 C18 1.366(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(12) . ?
C19 C24 1.376(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.410(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(13) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F3A B1A 1.34(5) . ?
F5A B1A 1.30(6) . ?

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 Se1 166.4(2) . . ?
O1 Te1 C1 88.4(3) . . ?
O1 Te1 C13 91.6(3) . . ?
C1 Te1 Se1 79.3(2) . . ?
C13 Te1 Se1 84.2(2) . . ?
C13 Te1 C1 96.5(3) . . ?
C9 Se1 Te1 89.9(3) . . ?
C9 Se1 C19 97.8(4) . . ?
C19 Se1 Te1 94.2(3) . . ?
C25 O1 Te1 119.2(7) . . ?
C26 O26 H26 97(6) . . ?
C2 C1 Te1 117.5(7) . . ?
C2 C1 C10 122.5(8) . . ?
C10 C1 Te1 120.0(6) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(9) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(10) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.5(8) . . ?
C3 C4 C11 133.1(10) . . ?
C5 C4 C11 108.5(8) . . ?
C4 C5 C6 111.1(8) . . ?
C10 C5 C4 123.8(8) . . ?
C10 C5 C6 125.1(9) . . ?
C5 C6 C12 109.7(8) . . ?
C7 C6 C5 116.4(8) . . ?
C7 C6 C12 133.9(8) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(9) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(9) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 Se1 120.0(7) . . ?
C8 C9 C10 121.8(9) . . ?
C10 C9 Se1 118.0(6) . . ?
C5 C10 C1 113.8(8) . . ?
C9 C10 C1 132.1(9) . . ?
C9 C10 C5 114.1(8) . . ?
C4 C11 H11A 111.0 . . ?
C4 C11 H11B 111.0 . . ?
C4 C11 C12 103.7(8) . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C6 C12 C11 107.0(8) . . ?
C6 C12 H12A 110.3 . . ?
C6 C12 H12B 110.3 . . ?
C11 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 Te1 119.2(7) . . ?
C18 C13 Te1 119.1(7) . . ?
C18 C13 C14 121.7(9) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.3(10) . . ?
C15 C14 H14 121.4 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(11) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(10) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(11) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.2(11) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 Se1 123.3(7) . . ?
C24 C19 Se1 116.9(6) . . ?
C24 C19 C20 119.8(8) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(8) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.5(8) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(9) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(9) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 119.9(8) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O26 C26 H26A 109.5 . . ?
O26 C26 H26B 109.5 . . ?
O26 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F2 B1 F1 107.1(10) . . ?
F3 B1 F1 105.7(13) . . ?
F3 B1 F2 110.1(13) . . ?
F5 B1 F1 114.7(14) . . ?
F5 B1 F2 111.2(13) . . ?
F5 B1 F3 107.9(12) . . ?
F2 B1A F1 107.6(16) . . ?
F3A B1A F1 111(3) . . ?
F3A B1A F2 109(3) . . ?
F5A B1A F1 97(3) . . ?
F5A B1A F2 114(4) . . ?
F5A B1A F3A 117(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O1 0.95 2.21 2.823(12) 120.9 . yes
C11 H11A F5A 0.99 2.40 3.19(3) 136.4 2_756 yes
C24 H24 F1 0.95 2.38 3.287(12) 159.7 . yes
O26 H26 F3 0.980(5) 2.49(9) 3.203(16) 129(8) . yes
O26 H26 F5 0.980(5) 2.07(3) 3.039(16) 169(9) . yes
O26 H26 F3A 0.980(5) 1.76(7) 2.64(3) 147(10) . yes

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 C1 C2 C3 -178.9(7) . . . . ?
Te1 C1 C10 C5 177.8(6) . . . . ?
Te1 C1 C10 C9 -0.1(13) . . . . ?
Te1 C13 C14 C15 178.9(7) . . . . ?
Te1 C13 C18 C17 -178.8(7) . . . . ?
Se1 C9 C10 C1 -7.6(13) . . . . ?
Se1 C9 C10 C5 174.5(6) . . . . ?
Se1 C19 C20 C21 -178.1(8) . . . . ?
Se1 C19 C24 C23 179.1(7) . . . . ?
C1 C2 C3 C4 0.3(15) . . . . ?
C2 C1 C10 C5 -0.9(12) . . . . ?
C2 C1 C10 C9 -178.8(9) . . . . ?
C2 C3 C4 C5 0.8(15) . . . . ?
C2 C3 C4 C11 179.4(11) . . . . ?
C3 C4 C5 C6 179.1(9) . . . . ?
C3 C4 C5 C10 -2.0(14) . . . . ?
C3 C4 C11 C12 -179.9(11) . . . . ?
C4 C5 C6 C7 -177.6(8) . . . . ?
C4 C5 C6 C12 0.9(11) . . . . ?
C4 C5 C10 C1 2.0(12) . . . . ?
C4 C5 C10 C9 -179.7(8) . . . . ?
C4 C11 C12 C6 1.7(11) . . . . ?
C5 C4 C11 C12 -1.2(11) . . . . ?
C5 C6 C7 C8 -4.0(14) . . . . ?
C5 C6 C12 C11 -1.7(10) . . . . ?
C6 C5 C10 C1 -179.4(8) . . . . ?
C6 C5 C10 C9 -1.0(13) . . . . ?
C6 C7 C8 C9 2.1(15) . . . . ?
C7 C6 C12 C11 176.5(11) . . . . ?
C7 C8 C9 Se1 -174.9(7) . . . . ?
C7 C8 C9 C10 0.6(14) . . . . ?
C8 C9 C10 C1 176.8(9) . . . . ?
C8 C9 C10 C5 -1.1(12) . . . . ?
C10 C1 C2 C3 -0.2(14) . . . . ?
C10 C5 C6 C7 3.6(13) . . . . ?
C10 C5 C6 C12 -177.9(8) . . . . ?
C11 C4 C5 C6 0.3(12) . . . . ?
C11 C4 C5 C10 179.1(8) . . . . ?
C12 C6 C7 C8 178.0(10) . . . . ?
C13 C14 C15 C16 -0.4(14) . . . . ?
C14 C13 C18 C17 0.5(14) . . . . ?
C14 C15 C16 C17 1.1(16) . . . . ?
C15 C16 C17 C18 -1.0(15) . . . . ?
C16 C17 C18 C13 0.2(15) . . . . ?
C18 C13 C14 C15 -0.4(13) . . . . ?
C19 C20 C21 C22 1.2(15) . . . . ?
C20 C19 C24 C23 1.5(14) . . . . ?
C20 C21 C22 C23 -2.7(15) . . . . ?
C21 C22 C23 C24 3.6(15) . . . . ?
C22 C23 C24 C19 -3.0(15) . . . . ?
C24 C19 C20 C21 -0.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT972_20                  
;
PROBLEM: Check Calcd Resid. Dens. 0.68Ang From Te1 -3.65 eA-3
RESPONSE: Image data required to perform improvements in the absorption
correction are unfortunately not available. The best possible adjustments 
to the available HKL data from a consideration of Fobs vs. Fcalc have 
been made. The authors recognize this remains a serious deficiency, but
that the chemical identity of the compound is on a solid footing.
;
####################################################################### 
# 
# 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_A21
_database_code_depnum_ccdc_archive 'CCDC 2205314'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_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         'C25 H21 O Te2, B F4, C H4 O'
_chemical_formula_sum            'C26 H25 B F4 O2 Te2'
_chemical_formula_weight         711.47
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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                   10.593(3)
_cell_length_b                   11.100(2)
_cell_length_c                   12.010(2)
_cell_angle_alpha                61.571(14)
_cell_angle_beta                 85.183(18)
_cell_angle_gamma                87.92(2)
_cell_volume                     1237.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4387
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.93
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7940
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.929
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3678
_reflns_number_total             4389
_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       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.035
_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)+(0.0215P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 O26-H26
 0.98 with sigma of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
Te1 Te 0.15021(2) 0.34573(2) 0.15332(2) 0.02092(9) Uani 1 1 d . . . . .
Te2 Te -0.01683(2) 0.09322(3) 0.32385(2) 0.02292(9) Uani 1 1 d . . . . .
F1 F 0.2181(3) 0.3826(3) 0.5416(3) 0.0750(10) Uani 1 1 d . . . . .
F2 F 0.3149(3) 0.1980(3) 0.5476(2) 0.0554(8) Uani 1 1 d . . . . .
F3 F 0.2988(2) 0.3862(3) 0.3586(2) 0.0485(7) Uani 1 1 d . . . . .
F4 F 0.1277(2) 0.2586(3) 0.4649(3) 0.0600(8) Uani 1 1 d . . . . .
O1 O 0.2598(3) 0.4930(3) 0.0176(3) 0.0332(7) Uani 1 1 d . . . . .
O26 O 0.3580(3) 0.2801(4) 0.7726(3) 0.0545(9) Uani 1 1 d D . . . .
C1 C 0.0666(3) 0.3238(4) 0.0076(4) 0.0199(9) Uani 1 1 d . . . . .
C2 C 0.1018(4) 0.4179(4) -0.1159(4) 0.0251(10) Uani 1 1 d . . . . .
H2 H 0.159747 0.488432 -0.131251 0.030 Uiso 1 1 calc R U . . .
C3 C 0.0550(4) 0.4137(4) -0.2211(4) 0.0286(10) Uani 1 1 d . . . . .
H3 H 0.081174 0.480214 -0.305362 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0278(4) 0.3131(4) -0.1995(4) 0.0252(10) Uani 1 1 d . . . . .
C5 C -0.0629(4) 0.2159(4) -0.0742(4) 0.0210(9) Uani 1 1 d . . . . .
C6 C -0.1481(4) 0.1164(4) -0.0685(4) 0.0254(10) Uani 1 1 d . . . . .
C7 C -0.1871(4) 0.0110(4) 0.0464(4) 0.0267(10) Uani 1 1 d . . . . .
H7 H -0.241309 -0.058428 0.052199 0.032 Uiso 1 1 calc R U . . .
C8 C -0.1454(4) 0.0065(4) 0.1571(4) 0.0270(10) Uani 1 1 d . . . . .
H8 H -0.173437 -0.066640 0.237505 0.032 Uiso 1 1 calc R U . . .
C9 C -0.0655(4) 0.1045(4) 0.1526(4) 0.0222(9) Uani 1 1 d . . . . .
C10 C -0.0186(3) 0.2145(4) 0.0345(4) 0.0189(9) Uani 1 1 d . . . . .
C11 C -0.0922(4) 0.2800(4) -0.2892(4) 0.0334(11) Uani 1 1 d . . . . .
H11A H -0.028905 0.257749 -0.342137 0.040 Uiso 1 1 calc R U . . .
H11B H -0.143674 0.358399 -0.345661 0.040 Uiso 1 1 calc R U . . .
C12 C -0.1770(4) 0.1551(4) -0.2028(4) 0.0291(10) Uani 1 1 d . . . . .
H12A H -0.267524 0.178792 -0.215175 0.035 Uiso 1 1 calc R U . . .
H12B H -0.156939 0.078383 -0.221501 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2942(3) 0.1969(4) 0.1870(4) 0.0213(9) Uani 1 1 d . . . . .
C14 C 0.3613(4) 0.1979(4) 0.0817(4) 0.0286(10) Uani 1 1 d . . . . .
H14 H 0.340270 0.260761 -0.001831 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4599(4) 0.1052(5) 0.1012(5) 0.0373(12) Uani 1 1 d . . . . .
H15 H 0.506410 0.103670 0.030711 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4899(4) 0.0150(4) 0.2237(5) 0.0404(12) Uani 1 1 d . . . . .
H16 H 0.557497 -0.047729 0.236575 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4226(4) 0.0152(4) 0.3276(4) 0.0352(11) Uani 1 1 d . . . . .
H17 H 0.444115 -0.047053 0.411094 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3238(4) 0.1065(4) 0.3094(4) 0.0265(10) Uani 1 1 d . . . . .
H18 H 0.276925 0.107014 0.380209 0.032 Uiso 1 1 calc R U . . .
C19 C -0.1788(3) 0.1981(4) 0.3505(3) 0.0186(9) Uani 1 1 d . . . . .
C20 C -0.1738(4) 0.2512(4) 0.4338(4) 0.0267(10) Uani 1 1 d . . . . .
H20 H -0.099236 0.243049 0.475566 0.032 Uiso 1 1 calc R U . . .
C21 C -0.2804(4) 0.3165(4) 0.4549(4) 0.0306(10) Uani 1 1 d . . . . .
H21 H -0.278035 0.354329 0.510906 0.037 Uiso 1 1 calc R U . . .
C22 C -0.3891(4) 0.3273(4) 0.3959(4) 0.0308(10) Uani 1 1 d . . . . .
H22 H -0.461986 0.370118 0.412936 0.037 Uiso 1 1 calc R U . . .
C23 C -0.3919(4) 0.2755(4) 0.3115(4) 0.0346(11) Uani 1 1 d . . . . .
H23 H -0.466263 0.284597 0.269145 0.042 Uiso 1 1 calc R U . . .
C24 C -0.2869(4) 0.2106(4) 0.2887(4) 0.0304(10) Uani 1 1 d . . . . .
H24 H -0.288882 0.174841 0.230994 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3402(4) 0.5639(4) 0.0576(4) 0.0396(12) Uani 1 1 d . . . . .
H25A H 0.406430 0.501797 0.106340 0.048 Uiso 1 1 calc R U . . .
H25B H 0.289740 0.595466 0.110867 0.048 Uiso 1 1 calc R U . . .
H25C H 0.379302 0.642850 -0.017126 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4837(5) 0.3247(5) 0.7295(6) 0.0710(18) Uani 1 1 d . . . . .
H26A H 0.539771 0.245042 0.756002 0.085 Uiso 1 1 calc R U . . .
H26B H 0.508648 0.382032 0.765741 0.085 Uiso 1 1 calc R U . . .
H26C H 0.490495 0.377982 0.636612 0.085 Uiso 1 1 calc R U . . .
B1 B 0.2395(5) 0.3105(5) 0.4775(4) 0.0256(11) Uani 1 1 d . . . . .
H26 H 0.316(6) 0.305(7) 0.695(4) 0.15(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Te2 3.0769(10) . ?
Te1 O1 1.990(3) . ?
Te1 C1 2.142(3) . ?
Te1 C13 2.122(4) . ?
Te2 C9 2.107(3) . ?
Te2 C19 2.126(4) . ?
F1 B1 1.352(5) . ?
F2 B1 1.395(5) . ?
F3 B1 1.373(5) . ?
F4 B1 1.386(5) . ?
O1 C25 1.432(4) . ?
O26 C26 1.405(6) . ?
O26 H26 0.981(5) . ?
C1 C2 1.374(5) . ?
C1 C10 1.432(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(5) . ?
C4 C5 1.398(5) . ?
C4 C11 1.510(5) . ?
C5 C6 1.425(5) . ?
C5 C10 1.417(5) . ?
C6 C7 1.358(5) . ?
C6 C12 1.514(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.414(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(5) . ?
C9 C10 1.423(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.540(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.394(5) . ?
C13 C18 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 C24 1.383(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 Te2 167.91(7) . . ?
O1 Te1 C1 88.09(13) . . ?
O1 Te1 C13 91.94(14) . . ?
C1 Te1 Te2 81.49(11) . . ?
C13 Te1 Te2 83.29(10) . . ?
C13 Te1 C1 96.84(13) . . ?
C9 Te2 Te1 85.36(11) . . ?
C9 Te2 C19 96.35(14) . . ?
C19 Te2 Te1 97.85(10) . . ?
C25 O1 Te1 116.4(2) . . ?
C26 O26 H26 105(4) . . ?
C2 C1 Te1 116.9(3) . . ?
C2 C1 C10 120.3(3) . . ?
C10 C1 Te1 122.7(3) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.6(4) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C11 131.6(4) . . ?
C5 C4 C11 109.4(3) . . ?
C4 C5 C6 111.7(3) . . ?
C4 C5 C10 124.6(3) . . ?
C10 C5 C6 123.7(4) . . ?
C5 C6 C12 108.2(4) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 C12 132.7(4) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(4) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 Te2 119.2(3) . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 Te2 119.8(2) . . ?
C5 C10 C1 114.6(3) . . ?
C5 C10 C9 114.9(3) . . ?
C9 C10 C1 130.4(3) . . ?
C4 C11 H11A 110.7 . . ?
C4 C11 H11B 110.7 . . ?
C4 C11 C12 105.0(3) . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C6 C12 C11 105.4(3) . . ?
C6 C12 H12A 110.7 . . ?
C6 C12 H12B 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C14 C13 Te1 117.6(3) . . ?
C18 C13 Te1 120.8(3) . . ?
C18 C13 C14 121.5(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.2(4) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 Te2 118.0(3) . . ?
C24 C19 Te2 121.1(3) . . ?
C24 C19 C20 121.0(3) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.5(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O26 C26 H26A 109.5 . . ?
O26 C26 H26B 109.5 . . ?
O26 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 B1 F2 108.6(3) . . ?
F1 B1 F3 113.0(4) . . ?
F1 B1 F4 111.4(4) . . ?
F3 B1 F2 108.9(4) . . ?
F3 B1 F4 108.2(3) . . ?
F4 B1 F2 106.6(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O1 0.95 2.17 2.809(4) 123.1 . yes
C20 H20 F4 0.95 2.40 3.255(5) 148.9 . yes
O26 H26 F1 0.981(5) 1.986(13) 2.958(5) 170(6) . yes

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 C1 C2 C3 179.0(3) . . . . ?
Te1 C1 C10 C5 -179.2(3) . . . . ?
Te1 C1 C10 C9 0.4(6) . . . . ?
Te1 C13 C14 C15 177.3(3) . . . . ?
Te1 C13 C18 C17 -176.8(3) . . . . ?
Te2 C9 C10 C1 3.7(6) . . . . ?
Te2 C9 C10 C5 -176.7(2) . . . . ?
Te2 C19 C20 C21 -178.2(3) . . . . ?
Te2 C19 C24 C23 177.9(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C1 C10 C5 -1.5(5) . . . . ?
C2 C1 C10 C9 178.2(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C11 -179.1(4) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C3 C4 C5 C10 0.4(6) . . . . ?
C3 C4 C11 C12 -178.5(4) . . . . ?
C4 C5 C6 C7 177.1(3) . . . . ?
C4 C5 C6 C12 -2.9(5) . . . . ?
C4 C5 C10 C1 0.7(5) . . . . ?
C4 C5 C10 C9 -179.0(4) . . . . ?
C4 C11 C12 C6 -4.6(4) . . . . ?
C5 C4 C11 C12 3.1(5) . . . . ?
C5 C6 C7 C8 2.4(6) . . . . ?
C5 C6 C12 C11 4.6(4) . . . . ?
C6 C5 C10 C1 179.8(3) . . . . ?
C6 C5 C10 C9 0.1(5) . . . . ?
C6 C7 C8 C9 -0.7(6) . . . . ?
C7 C6 C12 C11 -175.3(4) . . . . ?
C7 C8 C9 Te2 176.9(3) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C8 C9 C10 C1 -178.1(4) . . . . ?
C8 C9 C10 C5 1.6(5) . . . . ?
C10 C1 C2 C3 1.2(6) . . . . ?
C10 C5 C6 C7 -2.1(6) . . . . ?
C10 C5 C6 C12 177.9(3) . . . . ?
C11 C4 C5 C6 -0.2(5) . . . . ?
C11 C4 C5 C10 179.0(4) . . . . ?
C12 C6 C7 C8 -177.7(4) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C13 C18 C17 0.1(5) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C13 -0.3(6) . . . . ?
C18 C13 C14 C15 0.2(5) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C20 C19 C24 C23 -0.8(6) . . . . ?
C20 C21 C22 C23 -1.7(6) . . . . ?
C21 C22 C23 C24 1.4(6) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C24 C19 C20 C21 0.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT230_A21                 
;
PROBLEM: Hirshfeld Test Diff for    Te1      --Te2      .        9.0 s.u.  
RESPONSE: Te1 is four coordinate with two equatorial and two axial substituents
(and non-bonded ED in the other sites) whilst Te2 is tri-coordinate with one
axial and two equatorial sites. This probably accounts for the different
vibrational profiles of the  two (bonded) Te atoms affecting the ADPs.
;
####################################################################### 
# 
# 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_N23BF4
_database_code_depnum_ccdc_archive 'CCDC 2205316'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_N23BF4              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.943 Why?
RESPONSE: Crystals were grown by electrocrystallisation and intensity fell off quite rapidly with sinTh/lambda. Even with the Mo rotating anode, the data intensity was not quite enough for IUCr completeness at this wavelength.
;
_vrf_PLAT340_N23BF4              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01498 Ang.
RESPONSE: The origin of this not certain. The max peak corresponds to C-C bondi ED, so the refinement has converged. The Z?=3, so there are a lot of parameters refine, which may contribute. The R(merge) rises rapidly with sinTh/lambda, so probably the main reason is again rather weak diffraction at high resolution.
;
# Added during the CSD deposition process: Friday 28 October 2022 08:46 AM
# end Validation Reply Form

_audit_creation_date             2022-10-20
_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         'C10 H6 S2, B F4'
_chemical_formula_sum            'C10 H6 B F4 S2'
_chemical_formula_weight         277.08
_chemical_absolute_configuration unk
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.1169(9)
_cell_length_b                   6.6072(6)
_cell_length_c                   46.904(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3135.3(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    8565
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            16895
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.089
_diffrn_reflns_theta_min         3.113
_diffrn_ambient_temperature      93.25
_diffrn_detector_area_resol_mean 7.143
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.759
_reflns_Friedel_fraction_max     0.633
_reflns_number_gt                4917
_reflns_number_total             5411
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_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    'SIR2004  (Burla et al.,  2007)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5411
_refine_ls_number_restraints     607
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.097
_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)+(0.0377P)²+23.4707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1614
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6(2)
 0.4(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(B5) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.005
Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.005
Uanis(C1) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C18) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(B3) \\sim Ueq, Uanis(S4) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(B4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C34(H34),
  C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.1012(3) -0.4669(4) -0.36446(6) 0.0187(6) Uani 1 1 d . . . . .
C1 C -0.1172(12) -0.4869(16) -0.4013(2) 0.017(2) Uani 1 1 d . U . . .
C2 C 0.000000 -0.490(2) -0.4167(3) 0.016(3) Uani 1 2 d S TU P . .
C3 C 0.000000 -0.506(2) -0.4465(3) 0.015(3) Uani 1 2 d S TU P . .
C4 C -0.1243(12) -0.5162(18) -0.4602(2) 0.026(3) Uani 1 1 d . U . . .
H4 H -0.127641 -0.532104 -0.480269 0.031 Uiso 1 1 calc R U . . .
C5 C -0.2412(13) -0.5039(18) -0.4450(3) 0.024(2) Uani 1 1 d . U . . .
H5 H -0.322941 -0.504720 -0.454947 0.028 Uiso 1 1 calc R U . . .
C6 C -0.2412(13) -0.4900(16) -0.4151(2) 0.019(2) Uani 1 1 d . U . . .
H6 H -0.321377 -0.483041 -0.404552 0.022 Uiso 1 1 calc R U . . .
S2 S -0.1009(3) -0.9942(4) -0.45293(5) 0.0170(6) Uani 1 1 d . . . . .
C7 C -0.1224(13) -0.9729(17) -0.4166(2) 0.018(2) Uani 1 1 d . U . . .
C8 C 0.000000 -0.967(2) -0.4013(3) 0.018(3) Uani 1 2 d S TU P . .
C9 C 0.000000 -0.947(2) -0.3704(3) 0.016(3) Uani 1 2 d S TU P . .
C10 C -0.1244(11) -0.9377(17) -0.3562(2) 0.017(2) Uani 1 1 d . U . . .
H10 H -0.128591 -0.926721 -0.336014 0.021 Uiso 1 1 calc R U . . .
C11 C -0.2412(11) -0.9452(15) -0.3726(2) 0.017(2) Uani 1 1 d . U . . .
H11 H -0.323887 -0.936605 -0.363104 0.020 Uiso 1 1 calc R U . . .
C12 C -0.2404(13) -0.9644(16) -0.4020(2) 0.020(2) Uani 1 1 d . U . . .
H12 H -0.321544 -0.971724 -0.412108 0.024 Uiso 1 1 calc R U . . .
S3 S -0.3984(3) -0.2969(4) -0.53463(5) 0.0156(6) Uani 1 1 d . . . . .
C13 C -0.3820(10) -0.3340(15) -0.5709(2) 0.0115(19) Uani 1 1 d . U . . .
C14 C -0.500000 -0.349(2) -0.5861(3) 0.012(3) Uani 1 2 d S TU P . .
C15 C -0.500000 -0.384(2) -0.6162(3) 0.015(3) Uani 1 2 d S TU P . .
C16 C -0.3755(12) -0.4094(17) -0.6296(2) 0.019(2) Uani 1 1 d . U . . .
H16 H -0.372152 -0.443633 -0.649289 0.023 Uiso 1 1 calc R U . . .
C17 C -0.2604(12) -0.3854(17) -0.6148(2) 0.020(2) Uani 1 1 d . U . . .
H17 H -0.179084 -0.390031 -0.624905 0.024 Uiso 1 1 calc R U . . .
C18 C -0.2577(11) -0.3535(16) -0.5845(2) 0.014(2) Uani 1 1 d . U . . .
H18 H -0.177042 -0.345875 -0.574172 0.016 Uiso 1 1 calc R U . . .
S4 S -0.3987(3) -0.8649(4) -0.61610(5) 0.0117(5) Uani 1 1 d . U . . .
C19 C -0.3810(10) -0.8286(16) -0.5799(2) 0.0125(19) Uani 1 1 d . U . . .
C20 C -0.500000 -0.812(2) -0.5645(3) 0.012(3) Uani 1 2 d S TU P . .
C21 C -0.500000 -0.778(2) -0.5351(3) 0.014(3) Uani 1 2 d S TU P . .
C22 C -0.3769(12) -0.7600(17) -0.5214(2) 0.019(2) Uani 1 1 d . U . . .
H22 H -0.373778 -0.734109 -0.501441 0.023 Uiso 1 1 calc R U . . .
C23 C -0.2594(11) -0.7798(16) -0.5366(2) 0.018(2) Uani 1 1 d . U . . .
H23 H -0.177653 -0.770481 -0.526754 0.022 Uiso 1 1 calc R U . . .
C24 C -0.2583(11) -0.8126(15) -0.5658(2) 0.0129(19) Uani 1 1 d . U . . .
H24 H -0.177537 -0.823909 -0.576047 0.015 Uiso 1 1 calc R U . . .
S5 S -0.1008(3) -0.2653(4) -0.78211(5) 0.0144(5) Uani 1 1 d . . . . .
C25 C -0.1204(11) -0.2281(17) -0.7456(2) 0.019(2) Uani 1 1 d . U . . .
C26 C 0.000000 -0.209(3) -0.7300(3) 0.020(3) Uani 1 2 d S TU P . .
C27 C 0.000000 -0.169(2) -0.7006(4) 0.019(3) Uani 1 2 d S TU P . .
C28 C -0.1257(12) -0.1489(17) -0.6870(2) 0.019(2) Uani 1 1 d . U . . .
H28 H -0.130118 -0.120959 -0.667174 0.023 Uiso 1 1 calc R U . . .
C29 C -0.2425(12) -0.1702(15) -0.7028(2) 0.017(2) Uani 1 1 d . U . . .
H29 H -0.324985 -0.159294 -0.693248 0.020 Uiso 1 1 calc R U . . .
C30 C -0.2418(12) -0.2060(17) -0.7314(2) 0.020(2) Uani 1 1 d . U . . .
H30 H -0.322621 -0.215918 -0.741664 0.024 Uiso 1 1 calc R U . . .
S6 S -0.1009(3) -0.6908(4) -0.70153(5) 0.0156(5) Uani 1 1 d . . . . .
C31 C -0.1194(11) -0.7362(16) -0.7378(2) 0.015(2) Uani 1 1 d . U . . .
C32 C 0.000000 -0.751(2) -0.7524(3) 0.013(3) Uani 1 2 d S TU P . .
C33 C 0.000000 -0.785(2) -0.7830(3) 0.015(3) Uani 1 2 d S TU P . .
C34 C -0.1245(11) -0.8018(16) -0.7966(2) 0.017(2) Uani 1 1 d . U . . .
H34 H -0.128167 -0.827632 -0.816514 0.020 Uiso 1 1 calc R U . . .
C35 C -0.2414(11) -0.7810(15) -0.7813(2) 0.016(2) Uani 1 1 d . U . . .
H35 H -0.323096 -0.788244 -0.791245 0.019 Uiso 1 1 calc R U . . .
C36 C -0.2427(11) -0.7497(16) -0.7516(2) 0.016(2) Uani 1 1 d . U . . .
H36 H -0.323236 -0.738083 -0.741356 0.020 Uiso 1 1 calc R U . . .
B1 B 0.000000 -0.187(3) -0.5283(4) 0.022(3) Uani 1 2 d S TU P . .
F1 F 0.000000 -0.1109(14) -0.55597(19) 0.022(2) Uani 1 2 d S T P . .
F2 F -0.1131(7) -0.3016(10) -0.52416(14) 0.0247(16) Uani 1 1 d . . . . .
F3 F 0.000000 -0.0171(16) -0.5095(2) 0.029(2) Uani 1 2 d S T P . .
B2 B -0.500000 -0.125(3) -0.4583(4) 0.020(3) Uani 1 2 d S T P . .
F4 F -0.500000 -0.2022(15) -0.43009(19) 0.021(2) Uani 1 2 d S T P . .
F5 F -0.3866(8) -0.0053(11) -0.46252(17) 0.034(2) Uani 1 1 d . . . . .
F6 F -0.500000 -0.2864(15) -0.4778(2) 0.025(2) Uani 1 2 d S T P . .
B3 B 0.000000 -0.756(3) -0.6246(4) 0.018(3) Uani 1 2 d S TU P . .
F7 F 0.000000 -0.6594(12) -0.5983(2) 0.017(2) Uani 1 2 d S T P . .
F8 F -0.1144(7) -0.8755(11) -0.62704(16) 0.0290(17) Uani 1 1 d . . . . .
F9 F 0.000000 -0.6071(17) -0.64682(19) 0.027(2) Uani 1 2 d S T P . .
B4 B -0.500000 -0.802(3) -0.6928(4) 0.023(3) Uani 1 2 d S TU P . .
F10 F -0.500000 -0.9447(16) -0.6710(2) 0.030(2) Uani 1 2 d S T P . .
F11 F -0.3893(8) -0.6795(12) -0.68992(16) 0.0323(18) Uani 1 1 d . . . . .
F12 F -0.500000 -0.9037(15) -0.71876(19) 0.022(2) Uani 1 2 d S T P . .
B5 B 0.000000 -0.424(3) -0.8577(4) 0.025(4) Uani 1 2 d S TU P . .
F13 F 0.000000 -0.3352(15) -0.8845(2) 0.026(2) Uani 1 2 d S T P . .
F14 F 0.000000 -0.2637(19) -0.8377(2) 0.041(3) Uani 1 2 d S T P . .
F15 F -0.1118(8) -0.5394(12) -0.85454(16) 0.0333(19) Uani 1 1 d . . . . .
B6 B -0.500000 -0.378(3) -0.7884(4) 0.021(3) Uani 1 2 d S T P . .
F16 F -0.500000 -0.4556(15) -0.7609(2) 0.026(2) Uani 1 2 d S T P . .
F17 F -0.3870(8) -0.2593(11) -0.79295(15) 0.0321(18) Uani 1 1 d . . . . .
F18 F -0.500000 -0.5394(15) -0.8080(2) 0.029(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S1 2.048(6) 2 ?
S1 C1 1.741(11) . ?
C1 C2 1.388(14) . ?
C1 C6 1.411(16) . ?
C2 C3 1.40(2) . ?
C3 C4 1.412(14) 2 ?
C3 C4 1.412(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(16) . ?
C6 H6 0.9500 . ?
S2 S2 2.042(6) 2 ?
S2 C7 1.722(12) . ?
C7 C8 1.432(15) . ?
C7 C12 1.378(17) . ?
C8 C9 1.46(2) . ?
C9 C10 1.425(13) . ?
C9 C10 1.425(13) 2 ?
C10 H10 0.9500 . ?
C10 C11 1.412(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(15) . ?
C12 H12 0.9500 . ?
S3 S3 2.055(6) 2_455 ?
S3 C13 1.729(10) . ?
C13 C14 1.393(12) . ?
C13 C18 1.415(15) . ?
C14 C15 1.43(2) . ?
C15 C16 1.418(14) 2_455 ?
C15 C16 1.418(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.437(15) . ?
C18 H18 0.9500 . ?
S4 S4 2.049(5) 2_455 ?
S4 C19 1.725(10) . ?
C19 C20 1.410(13) . ?
C19 C24 1.409(15) . ?
C20 C21 1.40(2) . ?
C21 C22 1.407(14) 2_455 ?
C21 C22 1.407(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(15) . ?
C24 H24 0.9500 . ?
S5 S5 2.039(6) 2 ?
S5 C25 1.739(11) . ?
C25 C26 1.428(14) . ?
C25 C30 1.405(16) . ?
C26 C27 1.40(2) . ?
C27 C28 1.429(14) 2 ?
C27 C28 1.429(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.363(15) . ?
C30 H30 0.9500 . ?
S6 S6 2.041(6) 2 ?
S6 C31 1.738(10) . ?
C31 C32 1.392(13) . ?
C31 C36 1.408(15) . ?
C32 C33 1.45(2) . ?
C33 C34 1.416(13) . ?
C33 C34 1.416(13) 2 ?
C34 H34 0.9500 . ?
C34 C35 1.389(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.409(15) . ?
C36 H36 0.9500 . ?
B1 F1 1.39(2) . ?
B1 F2 1.387(13) . ?
B1 F2 1.387(13) 2 ?
B1 F3 1.42(2) . ?
B2 F4 1.416(19) . ?
B2 F5 1.409(13) . ?
B2 F5 1.409(13) 2_455 ?
B2 F6 1.40(2) . ?
B3 F7 1.39(2) . ?
B3 F8 1.407(12) . ?
B3 F8 1.407(12) 2 ?
B3 F9 1.43(2) . ?
B4 F10 1.39(2) . ?
B4 F11 1.389(14) 2_455 ?
B4 F11 1.389(14) . ?
B4 F12 1.39(2) . ?
B5 F13 1.39(2) . ?
B5 F14 1.42(2) . ?
B5 F15 1.372(14) . ?
B5 F15 1.372(14) 2 ?
B6 F16 1.39(2) . ?
B6 F17 1.403(13) 2_455 ?
B6 F17 1.403(13) . ?
B6 F18 1.41(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 S1 95.3(4) . 2 ?
C2 C1 S1 115.9(9) . . ?
C2 C1 C6 121.5(11) . . ?
C6 C1 S1 122.5(9) . . ?
C1 C2 C1 117.4(14) . 2 ?
C1 C2 C3 121.3(7) 2 . ?
C1 C2 C3 121.3(7) . . ?
C2 C3 C4 117.1(7) . 2 ?
C2 C3 C4 117.1(7) . . ?
C4 C3 C4 125.8(14) . 2 ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(11) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(11) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 121.4 . . ?
C5 C6 C1 117.2(11) . . ?
C5 C6 H6 121.4 . . ?
C7 S2 S2 97.2(4) . 2 ?
C8 C7 S2 112.9(10) . . ?
C12 C7 S2 127.2(10) . . ?
C12 C7 C8 119.8(11) . . ?
C7 C8 C7 119.7(15) 2 . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 C9 120.1(7) 2 . ?
C10 C9 C8 118.0(7) 2 . ?
C10 C9 C8 118.0(7) . . ?
C10 C9 C10 124.0(14) 2 . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(10) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.8(11) . . ?
C12 C11 H11 118.6 . . ?
C7 C12 C11 120.3(12) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 S3 S3 95.5(4) . 2_455 ?
C14 C13 S3 115.4(8) . . ?
C14 C13 C18 121.8(9) . . ?
C18 C13 S3 122.8(8) . . ?
C13 C14 C13 118.1(13) . 2_455 ?
C13 C14 C15 121.0(6) 2_455 . ?
C13 C14 C15 121.0(6) . . ?
C16 C15 C14 117.2(8) 2_455 . ?
C16 C15 C14 117.2(8) . . ?
C16 C15 C16 125.3(15) . 2_455 ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(11) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.5(11) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C17 116.1(10) . . ?
C13 C18 H18 121.9 . . ?
C17 C18 H18 121.9 . . ?
C19 S4 S4 96.0(4) . 2_455 ?
C20 C19 S4 115.3(8) . . ?
C24 C19 S4 124.2(8) . . ?
C24 C19 C20 120.4(9) . . ?
C19 C20 C19 117.4(13) 2_455 . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 C19 121.3(7) . 2_455 ?
C20 C21 C22 117.7(7) . . ?
C20 C21 C22 117.7(7) . 2_455 ?
C22 C21 C22 124.5(14) . 2_455 ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(10) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.9(11) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 H24 121.1 . . ?
C23 C24 C19 117.8(10) . . ?
C23 C24 H24 121.1 . . ?
C25 S5 S5 96.6(4) . 2 ?
C26 C25 S5 114.8(9) . . ?
C30 C25 S5 125.5(9) . . ?
C30 C25 C26 119.5(10) . . ?
C25 C26 C25 117.2(14) . 2 ?
C27 C26 C25 121.4(7) . 2 ?
C27 C26 C25 121.4(7) . . ?
C26 C27 C28 117.1(8) . . ?
C26 C27 C28 117.1(8) . 2 ?
C28 C27 C28 125.8(15) . 2 ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(11) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(11) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 H30 120.3 . . ?
C29 C30 C25 119.3(11) . . ?
C29 C30 H30 120.3 . . ?
C31 S6 S6 96.2(4) . 2 ?
C32 C31 S6 113.6(8) . . ?
C32 C31 C36 122.5(9) . . ?
C36 C31 S6 123.9(8) . . ?
C31 C32 C31 120.4(13) . 2 ?
C31 C32 C33 119.8(7) 2 . ?
C31 C32 C33 119.8(7) . . ?
C34 C33 C32 117.2(7) . . ?
C34 C33 C32 117.2(7) 2 . ?
C34 C33 C34 125.6(14) 2 . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(10) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.2(10) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 117.1(10) . . ?
C31 C36 H36 121.4 . . ?
C35 C36 H36 121.4 . . ?
F1 B1 F3 107.1(14) . . ?
F2 B1 F1 109.1(10) . . ?
F2 B1 F1 109.1(10) 2 . ?
F2 B1 F2 111.1(14) 2 . ?
F2 B1 F3 110.2(10) 2 . ?
F2 B1 F3 110.2(10) . . ?
F5 B2 F4 109.4(10) 2_455 . ?
F5 B2 F4 109.5(10) . . ?
F5 B2 F5 109.1(14) 2_455 . ?
F6 B2 F4 109.8(14) . . ?
F6 B2 F5 109.5(10) . 2_455 ?
F6 B2 F5 109.5(10) . . ?
F7 B3 F8 109.3(9) . . ?
F7 B3 F8 109.3(9) . 2 ?
F7 B3 F9 109.4(13) . . ?
F8 B3 F8 110.8(14) . 2 ?
F8 B3 F9 109.1(9) . . ?
F8 B3 F9 109.1(9) 2 . ?
F11 B4 F10 108.9(10) 2_455 . ?
F11 B4 F10 108.9(10) . . ?
F11 B4 F11 107.6(15) . 2_455 ?
F11 B4 F12 111.5(10) . . ?
F11 B4 F12 111.5(10) 2_455 . ?
F12 B4 F10 108.4(15) . . ?
F13 B5 F14 106.6(15) . . ?
F15 B5 F13 109.5(10) . . ?
F15 B5 F13 109.5(10) 2 . ?
F15 B5 F14 110.0(10) . . ?
F15 B5 F14 110.0(10) 2 . ?
F15 B5 F15 111.0(16) . 2 ?
F16 B6 F17 110.4(10) . . ?
F16 B6 F17 110.4(10) . 2_455 ?
F16 B6 F18 109.2(14) . . ?
F17 B6 F17 109.1(15) . 2_455 ?
F17 B6 F18 108.8(10) 2_455 . ?
F17 B6 F18 108.8(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18 F2 0.95 2.45 3.204(13) 136.2 . yes
C24 H24 F7 0.95 2.34 3.189(12) 147.9 . yes
C24 H24 F8 0.95 2.50 3.245(13) 135.4 . yes
C30 H30 F17 0.95 2.51 3.257(14) 135.7 . yes
C34 H34 F15 0.95 2.61 3.226(12) 122.5 . yes
C36 H36 F11 0.95 2.53 3.285(14) 136.2 . yes
C36 H36 F12 0.95 2.35 3.192(13) 147.6 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 S1 C1 C2 -1.5(10) 2 . . . ?
S1 S1 C1 C6 -178.6(9) 2 . . . ?
S1 C1 C2 C1 3.0(19) . . . 2 ?
S1 C1 C2 C3 180.0(11) . . . . ?
S1 C1 C6 C5 179.1(8) . . . . ?
C1 C2 C3 C4 -1(2) 2 . . 2 ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 C4 -177.5(13) . . . 2 ?
C1 C2 C3 C4 177.5(13) 2 . . . ?
C2 C1 C6 C5 2.2(17) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -3.1(19) . . . . ?
C4 C3 C4 C5 -179.7(11) 2 . . . ?
C4 C5 C6 C1 0.7(17) . . . . ?
C6 C1 C2 C1 -179.9(8) . . . 2 ?
C6 C1 C2 C3 -3(2) . . . . ?
S2 S2 C7 C8 -1.0(10) 2 . . . ?
S2 S2 C7 C12 -180.0(10) 2 . . . ?
S2 C7 C8 C7 1.9(19) . . . 2 ?
S2 C7 C8 C9 179.2(11) . . . . ?
S2 C7 C12 C11 -179.4(8) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C7 C8 C9 C10 -1(2) 2 . . 2 ?
C7 C8 C9 C10 -178.7(12) . . . 2 ?
C7 C8 C9 C10 178.7(12) 2 . . . ?
C8 C7 C12 C11 1.7(17) . . . . ?
C8 C9 C10 C11 -1.0(19) . . . . ?
C9 C10 C11 C12 1.1(17) . . . . ?
C10 C9 C10 C11 179.0(9) 2 . . . ?
C10 C11 C12 C7 -1.4(17) . . . . ?
C12 C7 C8 C7 -179.0(9) . . . 2 ?
C12 C7 C8 C9 -2(2) . . . . ?
S3 S3 C13 C14 0.2(9) 2_455 . . . ?
S3 S3 C13 C18 -178.2(8) 2_455 . . . ?
S3 C13 C14 C13 -0.4(18) . . . 2_455 ?
S3 C13 C14 C15 -178.6(11) . . . . ?
S3 C13 C18 C17 179.5(8) . . . . ?
C13 C14 C15 C16 176.2(12) . . . 2_455 ?
C13 C14 C15 C16 2(2) . . . . ?
C13 C14 C15 C16 -176.2(12) 2_455 . . . ?
C13 C14 C15 C16 -2(2) 2_455 . . 2_455 ?
C14 C13 C18 C17 1.2(16) . . . . ?
C14 C15 C16 C17 -5.0(19) . . . . ?
C15 C16 C17 C18 6.3(18) . . . . ?
C16 C15 C16 C17 -178.7(10) 2_455 . . . ?
C16 C17 C18 C13 -4.2(16) . . . . ?
C18 C13 C14 C13 178.1(8) . . . 2_455 ?
C18 C13 C14 C15 -0.2(19) . . . . ?
S4 S4 C19 C20 -0.4(9) 2_455 . . . ?
S4 S4 C19 C24 -179.4(9) 2_455 . . . ?
S4 C19 C20 C19 0.8(18) . . . 2_455 ?
S4 C19 C20 C21 -178.7(11) . . . . ?
S4 C19 C24 C23 178.8(8) . . . . ?
C19 C20 C21 C22 -179.1(12) 2_455 . . . ?
C19 C20 C21 C22 179.1(12) . . . 2_455 ?
C19 C20 C21 C22 0(2) 2_455 . . 2_455 ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C19 C24 C23 -0.1(16) . . . . ?
C20 C21 C22 C23 -1.3(19) . . . . ?
C21 C22 C23 C24 1.6(17) . . . . ?
C22 C21 C22 C23 -180.0(9) 2_455 . . . ?
C22 C23 C24 C19 -0.9(15) . . . . ?
C24 C19 C20 C19 179.8(8) . . . 2_455 ?
C24 C19 C20 C21 0.3(19) . . . . ?
S5 S5 C25 C26 0.9(10) 2 . . . ?
S5 S5 C25 C30 177.5(10) 2 . . . ?
S5 C25 C26 C25 -2(2) . . . 2 ?
S5 C25 C26 C27 177.1(12) . . . . ?
S5 C25 C30 C29 -177.6(9) . . . . ?
C25 C26 C27 C28 0(2) 2 . . 2 ?
C25 C26 C27 C28 0(2) . . . . ?
C25 C26 C27 C28 178.9(13) 2 . . . ?
C25 C26 C27 C28 -178.9(13) . . . 2 ?
C26 C25 C30 C29 -1.2(17) . . . . ?
C26 C27 C28 C29 0.5(19) . . . . ?
C27 C28 C29 C30 -1.4(17) . . . . ?
C28 C27 C28 C29 179.3(10) 2 . . . ?
C28 C29 C30 C25 1.8(17) . . . . ?
C30 C25 C26 C25 -178.6(9) . . . 2 ?
C30 C25 C26 C27 0(2) . . . . ?
S6 S6 C31 C32 -1.0(9) 2 . . . ?
S6 S6 C31 C36 -178.8(9) 2 . . . ?
S6 C31 C32 C31 2.0(19) . . . 2 ?
S6 C31 C32 C33 -178.8(10) . . . . ?
S6 C31 C36 C35 178.1(8) . . . . ?
C31 C32 C33 C34 0.1(19) 2 . . 2 ?
C31 C32 C33 C34 -0.1(19) . . . . ?
C31 C32 C33 C34 179.1(12) 2 . . . ?
C31 C32 C33 C34 -179.1(12) . . . 2 ?
C32 C31 C36 C35 0.5(16) . . . . ?
C32 C33 C34 C35 1.7(18) . . . . ?
C33 C34 C35 C36 -2.3(17) . . . . ?
C34 C33 C34 C35 -179.4(9) 2 . . . ?
C34 C35 C36 C31 1.1(15) . . . . ?
C36 C31 C32 C31 179.8(9) . . . 2 ?
C36 C31 C32 C33 -1.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6(2)
2 0.4(2)

_vrf_PLAT029_23                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.943 Why?  
RESPONSE: Crystals were grown by electrocrystallisation and intensity fell 
off quite rapidly with sinTh/lambda. Even with the Mo rotating anode, the 
data intensity was not quite enough for IUCr completeness at this 
wavelength. 
;
_vrf_PLAT340_23                  
;
PROBLEM: Low Bond Precision on C-C Bonds .     0.01498 Ang.
RESPONSE:  The origin of this not certain. The max peak corresponds to C-C bonding
ED, so the refinement has converged. The Z'=3, so there are a lot of parameters to
refine, which may contribute. The R(merge) rises rapidly with sinTh/lambda, so 
probably the main reason is again rather weak diffraction at high resolution.
;
####################################################################### 
# 
# 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_A22
_database_code_depnum_ccdc_archive 'CCDC 2205315'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_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         'C48 H36 O Se2 Te2, 2(B F4)'
_chemical_formula_sum            'C48 H36 B2 F8 O Se2 Te2'
_chemical_formula_weight         1215.51
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.117(3)
_cell_length_b                   19.875(5)
_cell_length_c                   20.939(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.196(7)
_cell_angle_gamma                90
_cell_volume                     5022(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13232
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.87
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    2.674
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         1.872
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5873
_reflns_number_total             9146
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_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    'SIR2004 (Burla, et al., 2005)'
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9146
_refine_ls_number_restraints     976
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      1.006
_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)+(0.1158P)²+5.2807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2312
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Se2A-C39A = Se2-C39
 1.91 with sigma of 0.02
 C49-C51 \\sim C49-C51A
 with sigma of 0.04
 Se2-C39 \\sim Se2A-C39
 with sigma of 0.02
 Se2-C49 \\sim Se2A-C49
 with sigma of 0.02
 C49-C50 \\sim C49-C50A
 with sigma of 0.02
 Se2-C49 \\sim Se2-C49A
 with sigma of 0.02
 Te2-Se2 \\sim Te2-Se2A
 with sigma of 0.02
 C49-C54 \\sim C49-C54A
 with sigma of 0.02
 Se2-C40 \\sim Se2-C40A
 with sigma of 0.04
 C49-C53 \\sim C49-C53A
 with sigma of 0.04
 Se2-C39 \\sim Se2-C39A
 with sigma of 0.02
 Se2-C38 \\sim Se2-C38A
 with sigma of 0.04
 C49-C50A \\sim C49A-C50A
 with sigma of 0.02
 C49-C54 \\sim C49A-C54
 with sigma of 0.02
 C34-C40 \\sim C34A-C40A
 with sigma of 0.04
 C49-C54A \\sim C49A-C54A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50
 with sigma of 0.02
 C49-Se2A \\sim C49A-Se2A
 with sigma of 0.02
 C38-Se2A \\sim C38A-Se2A
 with sigma of 0.04
 C33-C41 \\sim C33-C41A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 C50-C52 \\sim C50A-C52A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C31-C39 \\sim C31-C39A
 with sigma of 0.04
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C35-C41 \\sim C35A-C41A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C35-C39 \\sim C35A-C39A
 with sigma of 0.04
 C34-C41 \\sim C34A-C41A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 C31-C35 \\sim C31-C35A
 with sigma of 0.04
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C33-C35 \\sim C33-C35A
 with sigma of 0.04
 C35-C40 \\sim C35A-C40A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C34-C42 \\sim C34A-C42A
 with sigma of 0.04
 C35-C42 \\sim C35A-C42A
 with sigma of 0.04
 C36-C42 \\sim C36A-C42A
 with sigma of 0.02
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C36-C41 \\sim C36A-C41A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C37-C42 \\sim C37A-C42A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C39-Se2A \\sim C39A-Se2A
 with sigma of 0.02
 C40-Se2A \\sim C40A-Se2A
 with sigma of 0.04
 C31-C40 \\sim C31-C40A
 with sigma of 0.02
 C33-C34 \\sim C33-C34A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
3. Restrained planarity
 C1, C9, C10, C2, C3, C4, C5, C6, C7, C8, C12, C11
 with sigma of 0.1
 C33, C32, C31, C40, C35, C34, C41, C42, C36, C37, C38, C39
 with sigma of 0.1
 C49A, C54, C53, C51, C50, C52
 with sigma of 0.1
 C20, C21, C22, C23, C24, C19
 with sigma of 0.1
 C54A, C49, C50A, C51A, C52A, C53A, Se2A
 with sigma of 0.1
 C33, C32, C31, C40A, C35A, C34A, C41A, C42A, C36A, C37A, C38A, C39A
 with sigma of 0.1
 C14, C13, C18, C17, C16, C15
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C52A \\sim C52: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C36A \\sim C36: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C35A \\sim C35: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C54A \\sim C54: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C50A \\sim C50: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C49 \\sim C49A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C39A \\sim C39: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C38 \\sim C38A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C51A \\sim C51: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C40 \\sim C40A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C53A \\sim C53: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C34A \\sim C34: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C37A \\sim C37: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C41A \\sim C41: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C42A \\sim C42: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(Se2) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(Se2A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C51A) \\sim Ueq,
Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C54A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C39A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C41A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Te1, Te2, F1, F2, F3, F4, F5, F6, F7, F8, O1, C1, C2, H2, C3, H3, C4, C5, C6,
 C7, H7, C8, H8, C9, C10, C11, H11A, H11B, C12, H12A, C13, C14, H14, C15, H15,
 C16, H16, C17, H17, C18, H18, C19, C20, H20, C21, C22, H22, C23, H23, C24, H24,
  C31, C32, H32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44,
 H44, C45, H45, C46, H46, C47, H47, C48, H48, C49, C50, C51, C52, C53, C54, B1,
 B2, Se2A, C50A, C51A, C52A, C53A, C54A, C34A, C35A, C36A, C37A, C38A, C39A,
 C40A, C41A, C42A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Se2, Se2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H33A)=Sof(C49)=Sof(Se2A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=
 Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C34A)=
 Sof(C35A)=Sof(C36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(C40A)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=1-FVAR(1)
 Sof(Se2)=Sof(H33)=Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(C40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(H54)=Sof(C49A)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C41(H41A,H41B), C42(H42A,H42B), C41A(H41C,
 H41D), C42A(H42C,H42D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C32(H32), C33(H33),
  C33(H33A), C37(H37), C38(H38), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C50A(H50A),
 C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A), C37A(H37A), C38A(H38A)
;
_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
Te1 Te 0.01893(5) 0.20918(3) 0.80910(3) 0.0477(2) Uani 1 1 d . . . . .
Te2 Te 0.14843(6) 0.36963(4) 0.82032(3) 0.0551(2) Uani 1 1 d D . . . .
Se1 Se -0.10863(9) 0.08527(6) 0.78312(5) 0.0568(3) Uani 1 1 d . . . . .
Se2 Se 0.2354(7) 0.5091(3) 0.8108(5) 0.0677(18) Uani 0.57(2) 1 d D U P A 1
F1 F -0.0957(6) 0.3464(4) 0.8001(3) 0.082(2) Uani 1 1 d . . . . .
F2 F -0.1310(11) 0.3827(6) 0.6993(5) 0.146(4) Uani 1 1 d . . . . .
F3 F -0.2089(8) 0.2818(5) 0.7352(5) 0.131(4) Uani 1 1 d . . . . .
F4 F -0.2650(7) 0.3868(6) 0.7594(5) 0.126(3) Uani 1 1 d . . . . .
F5 F 0.1603(7) 0.1896(4) 0.6968(4) 0.104(3) Uani 1 1 d . . . . .
F6 F 0.2880(8) 0.2624(5) 0.6618(4) 0.104(3) Uani 1 1 d . . . . .
F7 F 0.1267(11) 0.2990(5) 0.6967(5) 0.149(4) Uani 1 1 d . . . . .
F8 F 0.1296(7) 0.2421(4) 0.6018(4) 0.097(2) Uani 1 1 d . . . . .
O1 O 0.1176(5) 0.2782(3) 0.8508(3) 0.0515(16) Uani 1 1 d . . . . .
C1 C 0.1423(9) 0.1379(6) 0.8348(5) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.2497(10) 0.1565(7) 0.8489(6) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.268353 0.202222 0.842406 0.091 Uiso 1 1 calc R U . . .
C3 C 0.3362(12) 0.1122(8) 0.8728(8) 0.098(5) Uani 1 1 d . . . . .
H3 H 0.408736 0.128718 0.884511 0.117 Uiso 1 1 calc R U . . .
C4 C 0.3130(12) 0.0474(7) 0.8782(7) 0.089(4) Uani 1 1 d . . . . .
C5 C 0.2016(11) 0.0236(6) 0.8624(5) 0.069(3) Uani 1 1 d . . . . .
C6 C 0.1916(13) -0.0459(6) 0.8717(6) 0.079(3) Uani 1 1 d . . . . .
C7 C 0.0889(14) -0.0745(6) 0.8571(5) 0.083(3) Uani 1 1 d . . . . .
H7 H 0.077470 -0.120946 0.864759 0.099 Uiso 1 1 calc R U . . .
C8 C 0.0024(13) -0.0345(6) 0.8311(5) 0.079(3) Uani 1 1 d . . . . .
H8 H -0.067969 -0.054345 0.819536 0.094 Uiso 1 1 calc R U . . .
C9 C 0.0169(10) 0.0345(6) 0.8214(4) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.1164(9) 0.0662(6) 0.8387(3) 0.060(2) Uani 1 1 d . . . . .
C11 C 0.3820(15) -0.0119(8) 0.9045(8) 0.106(5) Uani 1 1 d . . . . .
H11A H 0.410802 -0.003796 0.949599 0.128 Uiso 1 1 calc R U . . .
H11B H 0.445321 -0.019891 0.878683 0.128 Uiso 1 1 calc R U . . .
C12 C 0.3005(14) -0.0727(8) 0.8995(8) 0.107(5) Uani 1 1 d . . . . .
H12A H 0.327467 -0.108046 0.871432 0.128 Uiso 1 1 calc R U . . .
H12B H 0.293573 -0.092261 0.942413 0.128 Uiso 1 1 calc R U . . .
C13 C -0.0632(10) 0.2037(5) 0.8943(5) 0.056(2) Uani 1 1 d . . . . .
C14 C -0.0006(13) 0.1941(6) 0.9515(5) 0.081(3) Uani 1 1 d . . . . .
H14 H 0.076141 0.184481 0.951088 0.097 Uiso 1 1 calc R U . . .
C15 C -0.0447(14) 0.1978(7) 1.0082(6) 0.084(4) Uani 1 1 d . . . . .
H15 H 0.000140 0.190497 1.047193 0.101 Uiso 1 1 calc R U . . .
C16 C -0.1531(14) 0.2120(6) 1.0089(6) 0.086(3) Uani 1 1 d . . . . .
H16 H -0.185140 0.215786 1.048465 0.103 Uiso 1 1 calc R U . . .
C17 C -0.2173(13) 0.2210(7) 0.9520(7) 0.085(3) Uani 1 1 d . . . . .
H17 H -0.294106 0.229851 0.953534 0.102 Uiso 1 1 calc R U . . .
C18 C -0.1761(11) 0.2180(6) 0.8925(6) 0.070(3) Uani 1 1 d . . . . .
H18 H -0.221113 0.225078 0.853492 0.084 Uiso 1 1 calc R U . . .
C19 C -0.0840(8) 0.0755(5) 0.6932(4) 0.048(2) Uani 1 1 d . . . . .
C20 C -0.0417(8) 0.0168(5) 0.6712(5) 0.054(2) Uani 1 1 d . . . . .
H20 H -0.018086 -0.018392 0.699961 0.064 Uiso 1 1 calc R U . . .
C21 C -0.0341(8) 0.0102(6) 0.6050(5) 0.058(2) Uani 1 1 d . . . . .
H21 H -0.004484 -0.029812 0.588585 0.069 Uiso 1 1 calc R U . . .
C22 C -0.0695(8) 0.0616(6) 0.5635(5) 0.059(2) Uani 1 1 d . . . . .
H22 H -0.063196 0.057282 0.518803 0.070 Uiso 1 1 calc R U . . .
C23 C -0.1141(11) 0.1196(6) 0.5877(5) 0.071(3) Uani 1 1 d . . . . .
H23 H -0.141966 0.154223 0.559296 0.085 Uiso 1 1 calc R U . . .
C24 C -0.1181(9) 0.1270(6) 0.6531(5) 0.060(2) Uani 1 1 d . . . . .
H24 H -0.144341 0.167724 0.670027 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1303(8) 0.4107(6) 0.9123(5) 0.058(2) Uani 1 1 d D . . . .
C32 C 0.0771(7) 0.3715(6) 0.9551(5) 0.065(3) Uani 1 1 d . . . . .
H32 H 0.044701 0.329800 0.941452 0.078 Uiso 1 1 calc R U . . .
C33 C 0.0712(9) 0.3932(7) 1.0176(6) 0.072(3) Uani 1 1 d D . . . .
H33 H 0.032503 0.365936 1.045451 0.087 Uiso 0.57(2) 1 calc R U P A 1
H33A H 0.036829 0.368433 1.049184 0.087 Uiso 0.43(2) 1 calc R U P A 2
C34 C 0.120(2) 0.4544(10) 1.0424(9) 0.066(4) Uani 0.57(2) 1 d D U P A 1
C35 C 0.168(2) 0.4916(10) 0.9997(10) 0.064(5) Uani 0.57(2) 1 d D U P A 1
C36 C 0.215(2) 0.5523(11) 1.0311(12) 0.074(5) Uani 0.57(2) 1 d D U P A 1
C37 C 0.2684(18) 0.5912(10) 0.9921(12) 0.066(5) Uani 0.57(2) 1 d D U P A 1
H37 H 0.303702 0.630582 1.009623 0.079 Uiso 0.57(2) 1 calc R U P A 1
C38 C 0.2755(19) 0.5788(10) 0.9318(12) 0.065(5) Uani 0.57(2) 1 d D U P A 1
H38 H 0.312682 0.610411 0.907345 0.078 Uiso 0.57(2) 1 calc R U P A 1
C39 C 0.2325(17) 0.5231(9) 0.9022(8) 0.058(4) Uani 0.57(2) 1 d D U P A 1
C40 C 0.177(2) 0.4730(10) 0.9367(9) 0.059(4) Uani 0.57(2) 1 d D U P A 1
C41 C 0.125(2) 0.4864(12) 1.1079(10) 0.081(5) Uani 0.57(2) 1 d D U P A 1
H41A H 0.049987 0.495236 1.120716 0.098 Uiso 0.57(2) 1 calc R U P A 1
H41B H 0.165630 0.457320 1.140547 0.098 Uiso 0.57(2) 1 calc R U P A 1
C42 C 0.184(2) 0.5484(13) 1.1001(12) 0.086(6) Uani 0.57(2) 1 d D U P A 1
H42A H 0.252187 0.549603 1.130200 0.103 Uiso 0.57(2) 1 calc R U P A 1
H42B H 0.137136 0.587146 1.109554 0.103 Uiso 0.57(2) 1 calc R U P A 1
C43 C 0.3220(9) 0.3494(5) 0.8393(5) 0.051(2) Uani 1 1 d . . . . .
C44 C 0.3641(9) 0.3325(6) 0.9014(5) 0.061(3) Uani 1 1 d . . . . .
H44 H 0.317287 0.331908 0.935444 0.074 Uiso 1 1 calc R U . . .
C45 C 0.4742(10) 0.3168(7) 0.9126(6) 0.072(3) Uani 1 1 d . . . . .
H45 H 0.504452 0.305050 0.954555 0.086 Uiso 1 1 calc R U . . .
C46 C 0.5408(9) 0.3180(6) 0.8627(6) 0.065(3) Uani 1 1 d . . . . .
H46 H 0.617461 0.307845 0.870480 0.078 Uiso 1 1 calc R U . . .
C47 C 0.4971(10) 0.3338(6) 0.8022(6) 0.068(3) Uani 1 1 d . . . . .
H47 H 0.543141 0.334640 0.767841 0.081 Uiso 1 1 calc R U . . .
C48 C 0.3849(9) 0.3487(6) 0.7911(5) 0.060(2) Uani 1 1 d . . . . .
H48 H 0.353638 0.358366 0.748889 0.072 Uiso 1 1 calc R U . . .
C49 C 0.093(3) 0.542(2) 0.7600(15) 0.080(7) Uani 0.43(2) 1 d . U P A 2
C50 C 0.0906(15) 0.6248(9) 0.8050(10) 0.052(4) Uani 0.57(2) 1 d D U P A 1
H50 H 0.152960 0.646160 0.827077 0.062 Uiso 0.57(2) 1 calc R U P A 1
C51 C -0.0063(17) 0.6608(11) 0.7903(11) 0.070(5) Uani 0.57(2) 1 d D U P A 1
H51 H -0.014513 0.705716 0.804735 0.084 Uiso 0.57(2) 1 calc R U P A 1
C52 C -0.0941(17) 0.6266(11) 0.7517(11) 0.069(5) Uani 0.57(2) 1 d D U P A 1
H52 H -0.157388 0.651783 0.735752 0.082 Uiso 0.57(2) 1 calc R U P A 1
C53 C -0.0900(15) 0.5600(10) 0.7373(9) 0.059(4) Uani 0.57(2) 1 d D U P A 1
H53 H -0.152696 0.538116 0.716110 0.070 Uiso 0.57(2) 1 calc R U P A 1
C54 C 0.0083(14) 0.5240(9) 0.7541(8) 0.046(4) Uani 0.57(2) 1 d D U P A 1
H54 H 0.013861 0.477892 0.742827 0.055 Uiso 0.57(2) 1 calc R U P A 1
B1 B -0.1792(14) 0.3466(10) 0.7504(7) 0.084(3) Uani 1 1 d . . . . .
B2 B 0.1730(15) 0.2484(7) 0.6605(8) 0.074(3) Uani 1 1 d . . . . .
Se2A Se 0.2322(11) 0.5035(5) 0.7940(6) 0.077(3) Uani 0.43(2) 1 d D U P A 2
C50A C 0.089(3) 0.611(2) 0.7739(17) 0.088(7) Uani 0.43(2) 1 d D U P A 2
H50A H 0.151887 0.633677 0.794847 0.106 Uiso 0.43(2) 1 calc R U P A 2
C51A C -0.008(3) 0.6467(16) 0.7561(19) 0.095(8) Uani 0.43(2) 1 d D U P A 2
H51A H -0.019904 0.692048 0.768277 0.114 Uiso 0.43(2) 1 calc R U P A 2
C52A C -0.090(3) 0.6076(17) 0.717(2) 0.099(8) Uani 0.43(2) 1 d D U P A 2
H52A H -0.150630 0.630966 0.695679 0.118 Uiso 0.43(2) 1 calc R U P A 2
C53A C -0.086(3) 0.5394(17) 0.7099(18) 0.093(7) Uani 0.43(2) 1 d D U P A 2
H53A H -0.148702 0.514974 0.691881 0.112 Uiso 0.43(2) 1 calc R U P A 2
C54A C 0.015(3) 0.5065(19) 0.7299(17) 0.093(8) Uani 0.43(2) 1 d D U P A 2
H54A H 0.024863 0.460040 0.721488 0.112 Uiso 0.43(2) 1 calc R U P A 2
C34A C 0.125(3) 0.4599(13) 1.0293(12) 0.073(6) Uani 0.43(2) 1 d D U P A 2
C35A C 0.174(3) 0.4939(12) 0.9846(11) 0.058(5) Uani 0.43(2) 1 d D U P A 2
C36A C 0.222(2) 0.5578(12) 1.0088(14) 0.064(6) Uani 0.43(2) 1 d D U P A 2
C37A C 0.271(2) 0.5928(13) 0.9652(15) 0.066(6) Uani 0.43(2) 1 d D U P A 2
H37A H 0.304752 0.634071 0.979156 0.079 Uiso 0.43(2) 1 calc R U P A 2
C38A C 0.278(2) 0.5766(13) 0.9058(15) 0.069(6) Uani 0.43(2) 1 d D U P A 2
H38A H 0.315722 0.605658 0.879112 0.082 Uiso 0.43(2) 1 calc R U P A 2
C39A C 0.233(3) 0.5189(13) 0.8810(10) 0.066(5) Uani 0.43(2) 1 d D U P A 2
C40A C 0.181(3) 0.4741(11) 0.9219(11) 0.057(5) Uani 0.43(2) 1 d D U P A 2
C41A C 0.143(3) 0.4991(13) 1.0924(12) 0.072(6) Uani 0.43(2) 1 d D U P A 2
H41C H 0.070340 0.509157 1.108921 0.087 Uiso 0.43(2) 1 calc R U P A 2
H41D H 0.187864 0.472506 1.124981 0.087 Uiso 0.43(2) 1 calc R U P A 2
C42A C 0.199(3) 0.5609(13) 1.0786(13) 0.068(6) Uani 0.43(2) 1 d D U P A 2
H42C H 0.269408 0.564907 1.106313 0.081 Uiso 0.43(2) 1 calc R U P A 2
H42D H 0.152039 0.600315 1.086300 0.081 Uiso 0.43(2) 1 calc R U P A 2
C49A C 0.0971(15) 0.5565(9) 0.7874(8) 0.043(4) Uani 0.57(2) 1 d . U 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
Te1 Se1 2.9321(14) . ?
Te1 O1 1.972(6) . ?
Te1 C1 2.094(10) . ?
Te1 C13 2.123(10) . ?
Te2 Se2 2.978(5) . ?
Te2 O1 1.973(6) . ?
Te2 C31 2.121(11) . ?
Te2 C43 2.143(11) . ?
Te2 Se2A 2.918(9) . ?
Se1 C9 1.938(12) . ?
Se1 C19 1.944(9) . ?
Se2 C39 1.937(15) . ?
Se2 C49A 1.95(2) . ?
F1 B1 1.384(16) . ?
F2 B1 1.45(2) . ?
F3 B1 1.37(2) . ?
F4 B1 1.338(19) . ?
F5 B2 1.409(17) . ?
F6 B2 1.419(19) . ?
F7 B2 1.406(16) . ?
F8 B2 1.299(17) . ?
C1 C2 1.360(16) . ?
C1 C10 1.462(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.33(2) . ?
C4 C5 1.439(19) . ?
C4 C11 1.519(19) . ?
C5 C6 1.403(16) . ?
C5 C10 1.392(16) . ?
C6 C7 1.38(2) . ?
C6 C12 1.49(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(17) . ?
C9 C10 1.379(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.56(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.371(16) . ?
C13 C18 1.394(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.348(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.34(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(14) . ?
C19 C24 1.364(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(15) . ?
C24 H24 0.9500 . ?
C31 C32 1.388(16) . ?
C31 C40 1.438(18) . ?
C31 C40A 1.409(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(16) . ?
C33 H33 0.9500 . ?
C33 H33A 0.9500 . ?
C33 C34 1.43(2) . ?
C33 C34A 1.49(2) . ?
C34 C35 1.33(2) . ?
C34 C41 1.51(2) . ?
C35 C36 1.46(2) . ?
C35 C40 1.38(2) . ?
C36 C37 1.34(3) . ?
C36 C42 1.53(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.30(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.35(2) . ?
C39 C40 1.43(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.44(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.394(14) . ?
C43 C48 1.319(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.365(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(16) . ?
C48 H48 0.9500 . ?
C49 Se2A 1.93(4) . ?
C49 C50A 1.41(5) . ?
C49 C54A 1.30(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.39(2) . ?
C50 C49A 1.41(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.45(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.36(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.41(2) . ?
C54 H54 0.9500 . ?
C54 C49A 1.39(2) . ?
Se2A C39A 1.848(16) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.39(3) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.45(3) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.36(3) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.41(2) . ?
C54A H54A 0.9500 . ?
C34A C35A 1.34(2) . ?
C34A C41A 1.53(2) . ?
C35A C36A 1.47(2) . ?
C35A C40A 1.38(2) . ?
C36A C37A 1.33(3) . ?
C36A C42A 1.51(3) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.30(3) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.35(2) . ?
C39A C40A 1.42(2) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.45(3) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?

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 Se1 162.78(17) . . ?
O1 Te1 C1 88.1(4) . . ?
O1 Te1 C13 88.6(3) . . ?
C1 Te1 Se1 80.3(3) . . ?
C1 Te1 C13 97.3(4) . . ?
C13 Te1 Se1 80.4(2) . . ?
O1 Te2 Se2 163.2(3) . . ?
O1 Te2 C31 91.3(4) . . ?
O1 Te2 C43 88.8(3) . . ?
O1 Te2 Se2A 168.6(3) . . ?
C31 Te2 Se2 76.7(4) . . ?
C31 Te2 C43 94.8(4) . . ?
C31 Te2 Se2A 83.6(4) . . ?
C43 Te2 Se2 80.8(3) . . ?
C43 Te2 Se2A 81.6(4) . . ?
C9 Se1 Te1 88.8(3) . . ?
C9 Se1 C19 99.5(4) . . ?
C19 Se1 Te1 98.0(3) . . ?
C39 Se2 Te2 91.7(5) . . ?
C39 Se2 C49A 95.0(9) . . ?
C49A Se2 Te2 99.5(6) . . ?
Te1 O1 Te2 128.5(3) . . ?
C2 C1 Te1 121.3(9) . . ?
C2 C1 C10 117.3(10) . . ?
C10 C1 Te1 121.4(8) . . ?
C1 C2 H2 117.7 . . ?
C1 C2 C3 124.6(13) . . ?
C3 C2 H2 117.7 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(14) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 120.0(12) . . ?
C3 C4 C11 132.1(15) . . ?
C5 C4 C11 107.7(13) . . ?
C6 C5 C4 112.5(12) . . ?
C10 C5 C4 122.2(11) . . ?
C10 C5 C6 125.3(13) . . ?
C5 C6 C12 108.7(13) . . ?
C7 C6 C5 117.6(13) . . ?
C7 C6 C12 133.6(13) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(12) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(13) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 Se1 117.7(9) . . ?
C10 C9 Se1 120.3(9) . . ?
C10 C9 C8 121.9(12) . . ?
C5 C10 C1 117.2(10) . . ?
C9 C10 C1 128.1(10) . . ?
C9 C10 C5 114.7(11) . . ?
C4 C11 H11A 110.8 . . ?
C4 C11 H11B 110.8 . . ?
C4 C11 C12 104.6(13) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
C6 C12 C11 106.4(12) . . ?
C6 C12 H12A 110.4 . . ?
C6 C12 H12B 110.4 . . ?
C11 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 Te1 118.5(9) . . ?
C14 C13 C18 121.1(11) . . ?
C18 C13 Te1 120.0(8) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(15) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.1(13) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(12) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 118.3 . . ?
C16 C17 C18 123.5(14) . . ?
C18 C17 H17 118.3 . . ?
C13 C18 H18 122.7 . . ?
C17 C18 C13 114.6(12) . . ?
C17 C18 H18 122.7 . . ?
C20 C19 Se1 120.4(8) . . ?
C24 C19 Se1 117.1(8) . . ?
C24 C19 C20 122.3(9) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(10) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(10) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(10) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(11) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 119.6(10) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C32 C31 Te2 117.6(8) . . ?
C32 C31 C40 116.5(12) . . ?
C32 C31 C40A 129.2(13) . . ?
C40 C31 Te2 125.6(11) . . ?
C40A C31 Te2 113.1(11) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(12) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 118.3 . . ?
C32 C33 H33A 124.1 . . ?
C32 C33 C34 123.5(14) . . ?
C32 C33 C34A 111.8(14) . . ?
C34 C33 H33 118.3 . . ?
C34A C33 H33A 124.1 . . ?
C33 C34 C41 132.1(17) . . ?
C35 C34 C33 114.9(15) . . ?
C35 C34 C41 113.0(17) . . ?
C34 C35 C36 109.2(16) . . ?
C34 C35 C40 124.6(16) . . ?
C40 C35 C36 126.1(17) . . ?
C35 C36 C42 105.5(17) . . ?
C37 C36 C35 113.0(19) . . ?
C37 C36 C42 141.6(19) . . ?
C36 C37 H37 117.8 . . ?
C38 C37 C36 124.4(19) . . ?
C38 C37 H37 117.8 . . ?
C37 C38 H38 118.4 . . ?
C37 C38 C39 123(2) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 Se2 122.1(14) . . ?
C38 C39 C40 121.2(16) . . ?
C40 C39 Se2 116.7(11) . . ?
C35 C40 C31 120.3(15) . . ?
C35 C40 C39 112.1(13) . . ?
C39 C40 C31 127.6(14) . . ?
C34 C41 H41A 111.0 . . ?
C34 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C42 C41 C34 103.8(17) . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
C36 C42 H42A 110.0 . . ?
C36 C42 H42B 110.0 . . ?
C41 C42 C36 108.5(15) . . ?
C41 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 Te2 119.3(8) . . ?
C48 C43 Te2 119.0(8) . . ?
C48 C43 C44 121.5(11) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.9(11) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(11) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(11) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.7(11) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 119.9(11) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50A C49 Se2A 111(3) . . ?
C54A C49 Se2A 123(3) . . ?
C54A C49 C50A 127(4) . . ?
C51 C50 H50 119.8 . . ?
C51 C50 C49A 120.4(18) . . ?
C49A C50 H50 119.8 . . ?
C50 C51 H51 121.7 . . ?
C50 C51 C52 116.5(19) . . ?
C52 C51 H51 121.7 . . ?
C51 C52 H52 118.6 . . ?
C53 C52 C51 122.8(17) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(18) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 120.4 . . ?
C49A C54 C53 119.3(17) . . ?
C49A C54 H54 120.4 . . ?
F1 B1 F2 103.8(13) . . ?
F3 B1 F1 109.4(14) . . ?
F3 B1 F2 114.1(13) . . ?
F4 B1 F1 114.8(13) . . ?
F4 B1 F2 100.3(14) . . ?
F4 B1 F3 113.8(14) . . ?
F5 B2 F6 107.9(13) . . ?
F7 B2 F5 103.5(11) . . ?
F7 B2 F6 106.8(12) . . ?
F8 B2 F5 112.2(12) . . ?
F8 B2 F6 110.4(11) . . ?
F8 B2 F7 115.6(14) . . ?
C49 Se2A Te2 97.1(12) . . ?
C39A Se2A Te2 86.2(8) . . ?
C39A Se2A C49 102.8(15) . . ?
C49 C50A H50A 120.8 . . ?
C51A C50A C49 118(3) . . ?
C51A C50A H50A 120.8 . . ?
C50A C51A H51A 123.2 . . ?
C50A C51A C52A 114(3) . . ?
C52A C51A H51A 123.2 . . ?
C51A C52A H52A 117.7 . . ?
C53A C52A C51A 125(2) . . ?
C53A C52A H52A 117.7 . . ?
C52A C53A H53A 121.2 . . ?
C52A C53A C54A 118(3) . . ?
C54A C53A H53A 121.2 . . ?
C49 C54A C53A 118(3) . . ?
C49 C54A H54A 121.2 . . ?
C53A C54A H54A 121.2 . . ?
C33 C34A C41A 128.2(18) . . ?
C35A C34A C33 123.5(17) . . ?
C35A C34A C41A 108.2(17) . . ?
C34A C35A C36A 112.4(17) . . ?
C34A C35A C40A 126.2(17) . . ?
C40A C35A C36A 121.3(18) . . ?
C35A C36A C42A 105.7(18) . . ?
C37A C36A C35A 114(2) . . ?
C37A C36A C42A 141(2) . . ?
C36A C37A H37A 116.6 . . ?
C38A C37A C36A 127(2) . . ?
C38A C37A H37A 116.6 . . ?
C37A C38A H38A 119.3 . . ?
C37A C38A C39A 121(2) . . ?
C39A C38A H38A 119.3 . . ?
C38A C39A Se2A 118.9(17) . . ?
C38A C39A C40A 119.1(18) . . ?
C40A C39A Se2A 121.9(15) . . ?
C31 C40A C39A 133.4(18) . . ?
C35A C40A C31 109.1(16) . . ?
C35A C40A C39A 117.6(16) . . ?
C34A C41A H41C 110.3 . . ?
C34A C41A H41D 110.3 . . ?
H41C C41A H41D 108.6 . . ?
C42A C41A C34A 106.9(18) . . ?
C42A C41A H41C 110.3 . . ?
C42A C41A H41D 110.3 . . ?
C36A C42A H42C 110.4 . . ?
C36A C42A H42D 110.4 . . ?
C41A C42A C36A 106.7(16) . . ?
C41A C42A H42C 110.4 . . ?
C41A C42A H42D 110.4 . . ?
H42C C42A H42D 108.6 . . ?
C50 C49A Se2 117.8(13) . . ?
C54 C49A Se2 120.8(14) . . ?
C54 C49A C50 121.4(17) . . ?

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 C1 C2 C3 173.6(11) . . . . ?
Te1 C1 C10 C5 -173.6(8) . . . . ?
Te1 C1 C10 C9 6.6(8) . . . . ?
Te1 C13 C14 C15 172.2(10) . . . . ?
Te1 C13 C18 C17 -172.3(8) . . . . ?
Te2 C31 C32 C33 174.5(5) . . . . ?
Te2 C31 C40 C35 -174.1(19) . . . . ?
Te2 C31 C40 C39 9(3) . . . . ?
Te2 C31 C40A C35A -175(2) . . . . ?
Te2 C31 C40A C39A 7(5) . . . . ?
Te2 C43 C44 C45 177.1(9) . . . . ?
Te2 C43 C48 C47 -178.2(9) . . . . ?
Te2 Se2A C39A C38A 173(3) . . . . ?
Te2 Se2A C39A C40A -11(3) . . . . ?
Se1 C9 C10 C1 3.1(7) . . . . ?
Se1 C9 C10 C5 -176.6(7) . . . . ?
Se1 C19 C20 C21 174.8(6) . . . . ?
Se1 C19 C24 C23 -172.8(9) . . . . ?
Se2 C39 C40 C31 5(4) . . . . ?
Se2 C39 C40 C35 -172.7(19) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C2 C1 C10 C5 6.0(11) . . . . ?
C2 C1 C10 C9 -173.8(9) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C2 C3 C4 C11 -176.3(16) . . . . ?
C3 C4 C5 C6 -179.2(14) . . . . ?
C3 C4 C5 C10 3(2) . . . . ?
C3 C4 C11 C12 176.9(18) . . . . ?
C4 C5 C6 C7 -178.9(12) . . . . ?
C4 C5 C6 C12 3.7(16) . . . . ?
C4 C5 C10 C1 -4.6(15) . . . . ?
C4 C5 C10 C9 175.2(10) . . . . ?
C4 C11 C12 C6 -0.3(18) . . . . ?
C5 C4 C11 C12 2.4(17) . . . . ?
C5 C6 C7 C8 3.3(18) . . . . ?
C5 C6 C12 C11 -1.9(17) . . . . ?
C6 C5 C10 C1 177.7(10) . . . . ?
C6 C5 C10 C9 -2.5(14) . . . . ?
C6 C7 C8 C9 -2.2(18) . . . . ?
C7 C6 C12 C11 -178.8(15) . . . . ?
C7 C8 C9 Se1 178.8(9) . . . . ?
C7 C8 C9 C10 -1.6(15) . . . . ?
C8 C9 C10 C1 -176.5(9) . . . . ?
C8 C9 C10 C5 3.7(11) . . . . ?
C10 C1 C2 C3 -6.1(18) . . . . ?
C10 C5 C6 C7 -1.0(18) . . . . ?
C10 C5 C6 C12 -178.4(12) . . . . ?
C11 C4 C5 C6 -3.9(17) . . . . ?
C11 C4 C5 C10 178.2(11) . . . . ?
C12 C6 C7 C8 179.9(15) . . . . ?
C13 C14 C15 C16 -0.6(18) . . . . ?
C14 C13 C18 C17 -0.3(12) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C13 1.1(17) . . . . ?
C18 C13 C14 C15 0.1(14) . . . . ?
C19 C20 C21 C22 -0.5(11) . . . . ?
C20 C19 C24 C23 2.5(16) . . . . ?
C20 C21 C22 C23 -0.9(12) . . . . ?
C21 C22 C23 C24 3.1(16) . . . . ?
C22 C23 C24 C19 -3.9(17) . . . . ?
C24 C19 C20 C21 -0.3(14) . . . . ?
C31 C32 C33 C34 -1.7(14) . . . . ?
C31 C32 C33 C34A 0.9(18) . . . . ?
C32 C31 C40 C35 0(3) . . . . ?
C32 C31 C40 C39 -178(2) . . . . ?
C32 C31 C40A C35A 2(4) . . . . ?
C32 C31 C40A C39A -177(3) . . . . ?
C32 C33 C34 C35 3(3) . . . . ?
C32 C33 C34 C41 -179(2) . . . . ?
C32 C33 C34A C35A -1(4) . . . . ?
C32 C33 C34A C41A -176(3) . . . . ?
C33 C34 C35 C36 -180(2) . . . . ?
C33 C34 C35 C40 -3(4) . . . . ?
C33 C34 C41 C42 -179(2) . . . . ?
C33 C34A C35A C36A -179(3) . . . . ?
C33 C34A C35A C40A 1(6) . . . . ?
C33 C34A C41A C42A 180(3) . . . . ?
C34 C35 C36 C37 178(2) . . . . ?
C34 C35 C36 C42 -2(3) . . . . ?
C34 C35 C40 C31 2(4) . . . . ?
C34 C35 C40 C39 180(3) . . . . ?
C34 C41 C42 C36 -1(3) . . . . ?
C35 C34 C41 C42 -1(3) . . . . ?
C35 C36 C37 C38 3(4) . . . . ?
C35 C36 C42 C41 2(3) . . . . ?
C36 C35 C40 C31 178(2) . . . . ?
C36 C35 C40 C39 -4(4) . . . . ?
C36 C37 C38 C39 -3(4) . . . . ?
C37 C36 C42 C41 -178(3) . . . . ?
C37 C38 C39 Se2 175.6(18) . . . . ?
C37 C38 C39 C40 -1(4) . . . . ?
C38 C39 C40 C31 -178(2) . . . . ?
C38 C39 C40 C35 4(4) . . . . ?
C40 C31 C32 C33 0.1(14) . . . . ?
C40 C35 C36 C37 1(4) . . . . ?
C40 C35 C36 C42 -179(3) . . . . ?
C41 C34 C35 C36 2(3) . . . . ?
C41 C34 C35 C40 178(3) . . . . ?
C42 C36 C37 C38 -178(3) . . . . ?
C43 C44 C45 C46 0.1(19) . . . . ?
C44 C43 C48 C47 -3.0(17) . . . . ?
C44 C45 C46 C47 -1.0(19) . . . . ?
C45 C46 C47 C48 0.0(18) . . . . ?
C46 C47 C48 C43 2.0(18) . . . . ?
C48 C43 C44 C45 1.9(17) . . . . ?
C49 Se2A C39A C38A -91(3) . . . . ?
C49 Se2A C39A C40A 86(3) . . . . ?
C49 C50A C51A C52A -8(4) . . . . ?
C50 C51 C52 C53 9(3) . . . . ?
C51 C50 C49A Se2 -179.3(15) . . . . ?
C51 C50 C49A C54 1(2) . . . . ?
C51 C52 C53 C54 -7(3) . . . . ?
C52 C53 C54 C49A 2.7(16) . . . . ?
C53 C54 C49A Se2 -179.2(12) . . . . ?
C53 C54 C49A C50 0.3(15) . . . . ?
Se2A C49 C50A C51A -176(2) . . . . ?
Se2A C49 C54A C53A 177(2) . . . . ?
Se2A C39A C40A C31 6(6) . . . . ?
Se2A C39A C40A C35A -172(3) . . . . ?
C50A C49 C54A C53A -2(2) . . . . ?
C50A C51A C52A C53A 14(5) . . . . ?
C51A C52A C53A C54A -14(5) . . . . ?
C52A C53A C54A C49 7(4) . . . . ?
C54A C49 C50A C51A 3(2) . . . . ?
C34A C35A C36A C37A -180(3) . . . . ?
C34A C35A C36A C42A 1(4) . . . . ?
C34A C35A C40A C31 -1(5) . . . . ?
C34A C35A C40A C39A 177(4) . . . . ?
C34A C41A C42A C36A -3(4) . . . . ?
C35A C34A C41A C42A 4(4) . . . . ?
C35A C36A C37A C38A 2(5) . . . . ?
C35A C36A C42A C41A 1(3) . . . . ?
C36A C35A C40A C31 179(3) . . . . ?
C36A C35A C40A C39A -2(5) . . . . ?
C36A C37A C38A C39A 0(5) . . . . ?
C37A C36A C42A C41A -177(4) . . . . ?
C37A C38A C39A Se2A 173(3) . . . . ?
C37A C38A C39A C40A -3(5) . . . . ?
C38A C39A C40A C31 -178(3) . . . . ?
C38A C39A C40A C35A 4(5) . . . . ?
C40A C31 C32 C33 -2(2) . . . . ?
C40A C35A C36A C37A 0(5) . . . . ?
C40A C35A C36A C42A -179(3) . . . . ?
C41A C34A C35A C36A -3(4) . . . . ?
C41A C34A C35A C40A 177(3) . . . . ?
C42A C36A C37A C38A 180(4) . . . . ?
C49A C50 C51 C52 -5(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 284 electrons were 
found in a volume of 890Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.7[CH2Cl2] per Formula Unit 
which account for 286 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.951 0.000 0.000 444.6 142.1 '3.4 CH2Cl2'
2 -0.757 0.500 0.500 444.6 142.1 '3.4 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
