#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:50:21 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132469
loop_
_publ_author_name
'Toraman, Ahmet N.'
'Fischer, Lukas'
'Pérez-Bitrián, Alberto'
'Wiesner, Anja'
'Hoffmann, Kurt F.'
'Riedel, Sebastian'
_publ_section_title
;
 [Xe(OTeF₅)(pyF)]⁺: a strong oxidizing
 xenonium(II) teflate cation with N-donor bases.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1711
_journal_page_last               1714
_journal_paper_doi               10.1039/d3cc05560d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'F30 O6 Sb Te6, C5 F10 N O Te Xe, 3.4(Cl F O2 S)'
_chemical_formula_sum            'C5 Cl3.4 F43.4 N O13.8 S3.4 Sb Te7 Xe'
_chemical_formula_weight         2495.24
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-20 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.386(2)
_cell_angle_beta                 95.157(2)
_cell_angle_gamma                93.654(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9625(5)
_cell_length_b                   13.7996(12)
_cell_length_c                   20.0668(18)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.30
_cell_volume                     2673.8(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87927
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_min         2.023
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.382
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0833
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.0833.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.099
_exptl_crystal_description       block
_exptl_crystal_F_000             2238
_exptl_crystal_size_max          0.551
_exptl_crystal_size_mid          0.502
_exptl_crystal_size_min          0.318
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         10993
_refine_ls_number_restraints     1034
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0326
_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)+(0.0287P)²+19.0946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10418
_reflns_number_total             10993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05560d2.cif
_cod_data_source_block           (xetfnc5f5)(sbtf6)
_cod_depositor_comments          'Adding full bibliography for 7132469.cif.'
_cod_original_formula_sum        'C5 Cl3.40 F43.40 N O13.80 S3.40 Sb Te7 Xe'
_cod_database_code               7132469
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.279
_shelx_estimated_absorpt_t_min   0.155
_olex2_refinement_description
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2A) \\sim Ueq, Uanis(F44A) \\sim Ueq, Uanis(O13B) \\sim Ueq,
Uanis(O12B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
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. Others
 Fixed Sof: Cl2A(0.5) O10A(0.5) Cl2B(0.5) O10B(0.5) Cl3A(0.46457) S3A(0.46457)
 F43A(0.46457) O12A(0.46457) O13A(0.46457) Cl4A(0.42889) S4A(0.42889)
 F44A(0.42889) O14A(0.42889) O15A(0.42889) Cl4B(0.37113) S4B(0.37113)
 F44B(0.37113) O14B(0.37113) O15B(0.37113) Cl3B(0.13549) S3B(0.13549)
 F43B(0.13549) O12B(0.13549) O13B(0.13549)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Xe1 Xe 0.66288(4) 0.29079(3) 0.78161(2) 0.02377(9) Uani 1 1 d . U . . .
Te1 Te 0.57590(5) 0.31425(3) 0.94456(2) 0.03224(10) Uani 1 1 d . U . . .
Te2 Te 0.22351(3) 0.54891(2) 0.38285(2) 0.01605(8) Uani 1 1 d . U . . .
Te3 Te -0.06684(4) 0.34821(3) 0.18541(2) 0.02307(9) Uani 1 1 d . U . . .
Te4 Te -0.03839(3) 0.23147(2) 0.41482(2) 0.01665(8) Uani 1 1 d . U . . .
Te5 Te 0.44824(3) 0.23790(2) 0.41846(2) 0.01756(8) Uani 1 1 d . U . . .
Te6 Te 0.15807(4) 0.03522(2) 0.22251(2) 0.02060(8) Uani 1 1 d . U . . .
Te7 Te 0.41893(4) 0.35539(3) 0.18723(2) 0.01961(8) Uani 1 1 d . U . . .
Sb1 Sb 0.19119(3) 0.29248(2) 0.30124(2) 0.01287(8) Uani 1 1 d . U . . .
Cl1 Cl 0.2821(2) 0.47092(14) 0.61298(10) 0.0446(4) Uani 1 1 d . U . . .
S1 S 0.26011(16) 0.35914(12) 0.65789(9) 0.0315(3) Uani 1 1 d . U . . .
F41 F 0.3002(5) 0.2766(3) 0.6007(2) 0.0495(11) Uani 1 1 d . U . . .
O8 O 0.3599(6) 0.3712(5) 0.7138(3) 0.0531(14) Uani 1 1 d . U . . .
O9 O 0.1217(5) 0.3388(4) 0.6632(3) 0.0441(12) Uani 1 1 d . U . . .
S2 S 0.64385(18) -0.05403(14) 0.26075(10) 0.0400(4) Uani 1 1 d . U . . .
F42 F 0.7189(5) -0.0064(4) 0.3283(2) 0.0564(12) Uani 1 1 d . U . . .
O11 O 0.5065(5) -0.0717(4) 0.2643(3) 0.0457(12) Uani 1 1 d . U . . .
Cl2A Cl 0.6794(7) 0.0290(5) 0.1997(3) 0.0574(16) Uani 0.5 1 d . U P A 3
O10A O 0.708(2) -0.1486(11) 0.2407(9) 0.048(4) Uani 0.5 1 d . U P A 3
Cl2B Cl 0.6619(7) 0.0647(5) 0.2179(3) 0.0656(16) Uani 0.5 1 d . U P A 4
O10B O 0.723(2) -0.1238(12) 0.2224(10) 0.058(4) Uani 0.5 1 d . U P A 4
F1 F 0.9521(4) 0.2347(3) 0.73850(19) 0.0324(8) Uani 1 1 d . U . . .
F2 F 1.0575(4) 0.1180(3) 0.6308(2) 0.0357(8) Uani 1 1 d . U . . .
F3 F 0.8822(4) 0.0225(3) 0.5203(2) 0.0364(9) Uani 1 1 d . U . . .
F4 F 0.6166(4) 0.0488(3) 0.51909(19) 0.0348(8) Uani 1 1 d . U . . .
F5 F 0.5300(3) 0.1736(3) 0.62980(18) 0.0299(8) Uani 1 1 d . U . . .
F6 F 0.5551(6) 0.2625(4) 1.0195(2) 0.0594(13) Uani 1 1 d . U . . .
F7 F 0.6741(7) 0.4216(4) 0.9990(3) 0.0748(16) Uani 1 1 d . U . . .
F8 F 0.7285(6) 0.2501(4) 0.9340(3) 0.0701(15) Uani 1 1 d . U . . .
F9 F 0.4800(8) 0.2051(5) 0.8915(3) 0.090(2) Uani 1 1 d . U . . .
F10 F 0.4253(7) 0.3782(6) 0.9594(3) 0.092(2) Uani 1 1 d . U . . .
F11 F 0.1807(4) 0.6752(2) 0.42017(17) 0.0252(7) Uani 1 1 d . U . . .
F12 F 0.1466(3) 0.5686(2) 0.30058(17) 0.0248(7) Uani 1 1 d . U . . .
F13 F 0.0593(3) 0.5029(2) 0.40228(19) 0.0290(7) Uani 1 1 d . U . . .
F14 F 0.3828(3) 0.6079(2) 0.36506(18) 0.0273(7) Uani 1 1 d . U . . .
F15 F 0.3004(4) 0.5440(2) 0.46780(17) 0.0299(8) Uani 1 1 d . U . . .
F16 F -0.1668(4) 0.3533(3) 0.1056(2) 0.0460(10) Uani 1 1 d . U . . .
F17 F -0.1457(4) 0.4572(3) 0.2276(2) 0.0432(10) Uani 1 1 d . U . . .
F18 F -0.2055(4) 0.2679(4) 0.2027(2) 0.0488(11) Uani 1 1 d . U . . .
F19 F 0.0064(4) 0.2399(3) 0.13736(19) 0.0388(9) Uani 1 1 d . U . . .
F20 F 0.0640(4) 0.4296(3) 0.1616(2) 0.0395(9) Uani 1 1 d . U . . .
F21 F -0.1834(3) 0.1757(3) 0.44736(18) 0.0284(7) Uani 1 1 d . U . . .
F22 F 0.0516(4) 0.2444(3) 0.50008(17) 0.0308(8) Uani 1 1 d . U . . .
F23 F 0.0159(4) 0.1057(2) 0.3898(2) 0.0309(8) Uani 1 1 d . U . . .
F24 F -0.1410(4) 0.2128(3) 0.33223(18) 0.0300(8) Uani 1 1 d . U . . .
F25 F -0.1043(4) 0.3518(3) 0.44306(19) 0.0306(8) Uani 1 1 d . U . . .
F26 F 0.5490(4) 0.2364(3) 0.49932(18) 0.0306(8) Uani 1 1 d . U . . .
F27 F 0.5214(4) 0.1245(3) 0.37913(19) 0.0361(9) Uani 1 1 d . U . . .
F28 F 0.5901(4) 0.3132(3) 0.3987(2) 0.0378(9) Uani 1 1 d . U . . .
F29 F 0.3804(4) 0.3499(3) 0.46474(17) 0.0323(8) Uani 1 1 d . U . . .
F30 F 0.3161(4) 0.1609(3) 0.44555(19) 0.0334(8) Uani 1 1 d . U . . .
F31 F 0.2011(4) -0.0920(3) 0.1875(2) 0.0376(9) Uani 1 1 d . U . . .
F32 F 0.0769(5) 0.0356(3) 0.1379(2) 0.0454(10) Uani 1 1 d . U . . .
F33 F 0.0020(4) -0.0220(3) 0.2444(2) 0.0375(9) Uani 1 1 d . U . . .
F34 F 0.2415(4) 0.0213(2) 0.30506(18) 0.0275(7) Uani 1 1 d . U . . .
F35 F 0.3206(4) 0.0809(3) 0.2003(2) 0.0353(8) Uani 1 1 d . U . . .
F36 F 0.5589(4) 0.4155(3) 0.1544(2) 0.0380(9) Uani 1 1 d . U . . .
F37 F 0.3617(4) 0.4798(3) 0.2156(2) 0.0352(8) Uani 1 1 d . U . . .
F38 F 0.5236(4) 0.3729(3) 0.26935(19) 0.0368(9) Uani 1 1 d . U . . .
F39 F 0.4860(4) 0.2366(3) 0.1566(2) 0.0365(9) Uani 1 1 d . U . . .
F40 F 0.3237(4) 0.3431(3) 0.10380(18) 0.0362(8) Uani 1 1 d . U . . .
O1 O 0.5950(6) 0.3695(3) 0.8676(2) 0.0409(12) Uani 1 1 d . U . . .
O2 O 0.2758(4) 0.4258(3) 0.34408(19) 0.0165(7) Uani 1 1 d . U . . .
O4 O 0.1117(4) 0.2893(3) 0.38647(18) 0.0172(7) Uani 1 1 d . U . . .
O5 O 0.3513(4) 0.2363(3) 0.33557(18) 0.0176(7) Uani 1 1 d . U . . .
O6 O 0.1062(4) 0.1592(3) 0.25900(19) 0.0182(7) Uani 1 1 d . U . . .
O7 O 0.2724(4) 0.2949(3) 0.21688(18) 0.0180(7) Uani 1 1 d . U . . .
O3 O 0.0308(4) 0.3487(3) 0.26831(19) 0.0186(7) Uani 1 1 d . U . . .
N1 N 0.7431(5) 0.2022(3) 0.6826(2) 0.0225(9) Uani 1 1 d . U . . .
C1 C 0.8745(6) 0.1895(4) 0.6825(3) 0.0236(10) Uani 1 1 d . U . . .
C2 C 0.9262(6) 0.1302(4) 0.6288(3) 0.0253(11) Uani 1 1 d . U . . .
C3 C 0.8377(6) 0.0814(4) 0.5733(3) 0.0258(11) Uani 1 1 d . U . . .
C4 C 0.7018(6) 0.0948(4) 0.5723(3) 0.0249(11) Uani 1 1 d . U . . .
C5 C 0.6591(6) 0.1562(4) 0.6281(3) 0.0234(10) Uani 1 1 d . U . . .
Cl3A Cl 0.7836(9) -0.0871(5) 1.0205(4) 0.079(2) Uani 0.4646 1 d . U P B 6
S3A S 0.7461(9) 0.0440(4) 1.0103(3) 0.0458(14) Uani 0.4646 1 d . U P B 6
F43A F 0.7146(15) 0.0997(9) 1.0718(6) 0.061(3) Uani 0.4646 1 d . U P B 6
O12A O 0.6560(19) 0.0366(9) 0.9492(7) 0.059(3) Uani 0.4646 1 d . U P B 6
O13A O 0.8694(16) 0.0839(8) 0.9986(6) 0.051(3) Uani 0.4646 1 d . U P B 6
Cl4A Cl 1.0961(10) 0.3815(7) 1.0002(3) 0.067(2) Uani 0.4289 1 d . U P C 1
S4A S 1.064(2) 0.3348(15) 0.9022(7) 0.038(2) Uani 0.4289 1 d . U P C 1
F44A F 0.9347(16) 0.3785(11) 0.8864(8) 0.042(3) Uani 0.4289 1 d . U P C 1
O14A O 1.093(2) 0.2412(13) 0.8827(9) 0.071(5) Uani 0.4289 1 d . U P C 1
O15A O 1.1693(17) 0.4131(14) 0.8862(9) 0.054(3) Uani 0.4289 1 d . U P C 1
Cl4B Cl 1.1923(9) 0.3782(7) 0.8561(5) 0.072(2) Uani 0.3711 1 d . U P D 2
S4B S 1.061(3) 0.3494(19) 0.9109(11) 0.051(3) Uani 0.3711 1 d . U P D 2
F44B F 1.112(3) 0.4153(17) 0.9883(12) 0.072(5) Uani 0.3711 1 d . U P D 2
O14B O 1.087(3) 0.2410(16) 0.9188(13) 0.078(5) Uani 0.3711 1 d . U P D 2
O15B O 0.944(2) 0.3530(16) 0.8759(12) 0.053(5) Uani 0.3711 1 d . U P D 2
Cl3B Cl 0.754(2) -0.1101(14) 0.9914(10) 0.052(4) Uani 0.1355 1 d . U P E 5
S3B S 0.6974(19) 0.0209(16) 1.0037(11) 0.037(4) Uani 0.1355 1 d . U P E 5
F43B F 0.650(4) 0.070(3) 1.0616(18) 0.048(6) Uani 0.1355 1 d . U P E 5
O12B O 0.621(4) 0.001(3) 0.953(2) 0.036(5) Uani 0.1355 1 d . U P E 5
O13B O 0.817(4) 0.069(3) 1.021(2) 0.025(5) Uani 0.1355 1 d . U P E 5
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 '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'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.1680
0.00 -1.00 1.00 0.1960
4.00 -1.00 2.00 0.1960
-4.00 0.00 -1.00 0.2040
0.00 0.00 1.00 0.1590
0.00 0.00 -1.00 0.0510
1.00 -4.00 -2.00 0.2200
-1.00 -5.00 -2.00 0.2160
-2.00 -3.00 -1.00 0.2130
5.00 -3.00 -2.00 0.2130
2.00 1.00 5.00 0.1990
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 Xe1 N1 179.2(2) . . ?
F6 Te1 O1 178.9(2) . . ?
F7 Te1 F6 89.6(2) . . ?
F7 Te1 F8 90.0(3) . . ?
F7 Te1 O1 90.1(2) . . ?
F8 Te1 F6 88.3(2) . . ?
F8 Te1 O1 92.8(2) . . ?
F9 Te1 F6 89.3(3) . . ?
F9 Te1 F7 178.5(3) . . ?
F9 Te1 F8 89.0(3) . . ?
F9 Te1 O1 91.0(2) . . ?
F10 Te1 F6 89.3(3) . . ?
F10 Te1 F7 88.8(4) . . ?
F10 Te1 F8 177.3(3) . . ?
F10 Te1 F9 92.2(4) . . ?
F10 Te1 O1 89.6(3) . . ?
F11 Te2 F12 86.27(15) . . ?
F11 Te2 O2 176.56(16) . . ?
F12 Te2 O2 93.43(15) . . ?
F13 Te2 F11 87.80(15) . . ?
F13 Te2 F12 90.49(16) . . ?
F13 Te2 F14 174.23(14) . . ?
F13 Te2 O2 95.63(15) . . ?
F14 Te2 F11 86.58(15) . . ?
F14 Te2 F12 87.86(16) . . ?
F14 Te2 O2 89.99(15) . . ?
F15 Te2 F11 87.72(15) . . ?
F15 Te2 F12 173.74(14) . . ?
F15 Te2 F13 91.03(17) . . ?
F15 Te2 F14 90.03(17) . . ?
F15 Te2 O2 92.47(15) . . ?
F16 Te3 F19 87.70(18) . . ?
F16 Te3 F20 87.5(2) . . ?
F16 Te3 O3 177.16(18) . . ?
F17 Te3 F16 88.27(18) . . ?
F17 Te3 F19 175.95(17) . . ?
F17 Te3 F20 89.8(2) . . ?
F17 Te3 O3 88.89(16) . . ?
F18 Te3 F16 87.9(2) . . ?
F18 Te3 F17 89.9(2) . . ?
F18 Te3 F19 90.4(2) . . ?
F18 Te3 F20 175.30(18) . . ?
F18 Te3 O3 92.29(18) . . ?
F19 Te3 F20 89.5(2) . . ?
F19 Te3 O3 95.13(16) . . ?
F20 Te3 O3 92.40(17) . . ?
F21 Te4 F23 87.30(16) . . ?
F21 Te4 O4 177.16(16) . . ?
F22 Te4 F21 87.07(16) . . ?
F22 Te4 F23 89.58(17) . . ?
F22 Te4 F24 174.88(16) . . ?
F22 Te4 O4 90.13(16) . . ?
F23 Te4 O4 93.14(16) . . ?
F24 Te4 F21 87.82(16) . . ?
F24 Te4 F23 89.83(17) . . ?
F24 Te4 O4 94.99(16) . . ?
F25 Te4 F21 87.67(16) . . ?
F25 Te4 F22 89.77(17) . . ?
F25 Te4 F23 174.96(16) . . ?
F25 Te4 F24 90.36(17) . . ?
F25 Te4 O4 91.86(16) . . ?
F26 Te5 O5 177.89(16) . . ?
F27 Te5 F26 88.46(16) . . ?
F27 Te5 F28 90.3(2) . . ?
F27 Te5 F29 175.28(16) . . ?
F27 Te5 F30 88.88(19) . . ?
F27 Te5 O5 89.55(16) . . ?
F28 Te5 F26 87.29(17) . . ?
F28 Te5 F29 90.53(19) . . ?
F28 Te5 F30 174.47(16) . . ?
F28 Te5 O5 92.04(17) . . ?
F29 Te5 F26 86.95(15) . . ?
F29 Te5 F30 89.80(18) . . ?
F29 Te5 O5 95.06(15) . . ?
F30 Te5 F26 87.22(17) . . ?
F30 Te5 O5 93.43(17) . . ?
F31 Te6 F34 86.40(16) . . ?
F32 Te6 F31 87.93(18) . . ?
F32 Te6 F33 90.4(2) . . ?
F32 Te6 F34 174.23(16) . . ?
F32 Te6 F35 91.3(2) . . ?
F32 Te6 O6 92.25(17) . . ?
F33 Te6 F31 86.76(18) . . ?
F33 Te6 F34 88.21(18) . . ?
F33 Te6 O6 89.95(17) . . ?
F35 Te6 F31 88.11(17) . . ?
F35 Te6 F33 174.54(16) . . ?
F35 Te6 F34 89.60(17) . . ?
F35 Te6 O6 95.17(16) . . ?
O6 Te6 F31 176.70(18) . . ?
O6 Te6 F34 93.36(16) . . ?
F36 Te7 F37 87.14(17) . . ?
F36 Te7 F38 88.49(18) . . ?
F36 Te7 O7 177.35(17) . . ?
F37 Te7 O7 92.41(16) . . ?
F38 Te7 F37 89.16(19) . . ?
F38 Te7 O7 94.12(17) . . ?
F39 Te7 F36 88.59(18) . . ?
F39 Te7 F37 175.72(17) . . ?
F39 Te7 F38 90.74(19) . . ?
F39 Te7 F40 89.70(19) . . ?
F39 Te7 O7 91.87(17) . . ?
F40 Te7 F36 87.68(18) . . ?
F40 Te7 F37 90.11(18) . . ?
F40 Te7 F38 176.13(18) . . ?
F40 Te7 O7 89.71(17) . . ?
O4 Sb1 O2 88.76(15) . . ?
O5 Sb1 O2 89.10(15) . . ?
O5 Sb1 O4 89.85(15) . . ?
O5 Sb1 O6 90.87(15) . . ?
O6 Sb1 O2 179.63(16) . . ?
O6 Sb1 O4 90.87(16) . . ?
O7 Sb1 O2 91.21(15) . . ?
O7 Sb1 O4 179.25(15) . . ?
O7 Sb1 O5 89.41(15) . . ?
O7 Sb1 O6 89.16(16) . . ?
O3 Sb1 O2 90.77(15) . . ?
O3 Sb1 O4 89.35(15) . . ?
O3 Sb1 O5 179.18(15) . . ?
O3 Sb1 O6 89.27(15) . . ?
O3 Sb1 O7 91.40(16) . . ?
F41 S1 Cl1 98.5(2) . . ?
O8 S1 Cl1 109.5(3) . . ?
O8 S1 F41 107.1(3) . . ?
O8 S1 O9 122.8(4) . . ?
O9 S1 Cl1 109.0(2) . . ?
O9 S1 F41 107.1(3) . . ?
F42 S2 Cl2A 107.3(3) . . ?
F42 S2 O10A 103.2(8) . . ?
F42 S2 Cl2B 97.0(3) . . ?
O11 S2 F42 112.7(3) . . ?
O11 S2 Cl2A 112.0(3) . . ?
O11 S2 O10A 111.4(8) . . ?
O11 S2 Cl2B 105.3(3) . . ?
O11 S2 O10B 123.8(8) . . ?
O10A S2 Cl2A 109.8(6) . . ?
O10B S2 F42 110.1(9) . . ?
O10B S2 Cl2B 103.7(7) . . ?
Te1 O1 Xe1 121.4(2) . . ?
Te2 O2 Sb1 138.3(2) . . ?
Te4 O4 Sb1 138.9(2) . . ?
Te5 O5 Sb1 138.4(2) . . ?
Te6 O6 Sb1 138.3(2) . . ?
Te7 O7 Sb1 139.9(2) . . ?
Te3 O3 Sb1 138.1(2) . . ?
C1 N1 Xe1 119.6(4) . . ?
C5 N1 Xe1 121.4(4) . . ?
C5 N1 C1 118.7(5) . . ?
F1 C1 N1 116.0(5) . . ?
F1 C1 C2 121.4(5) . . ?
N1 C1 C2 122.5(6) . . ?
F2 C2 C1 121.0(6) . . ?
F2 C2 C3 120.8(5) . . ?
C1 C2 C3 118.2(5) . . ?
F3 C3 C2 120.6(5) . . ?
F3 C3 C4 119.4(6) . . ?
C4 C3 C2 119.9(5) . . ?
F4 C4 C3 120.2(5) . . ?
F4 C4 C5 121.8(5) . . ?
C5 C4 C3 117.9(5) . . ?
F5 C5 N1 116.4(5) . . ?
F5 C5 C4 120.9(5) . . ?
N1 C5 C4 122.7(5) . . ?
F43A S3A Cl3A 109.8(7) . . ?
F43A S3A O12A 119.5(10) . . ?
O12A S3A Cl3A 109.5(7) . . ?
O13A S3A Cl3A 102.9(7) . . ?
O13A S3A F43A 106.8(9) . . ?
O13A S3A O12A 107.0(9) . . ?
F44A S4A Cl4A 101.7(11) . . ?
F44A S4A O15A 101.0(16) . . ?
O14A S4A Cl4A 111.4(15) . . ?
O14A S4A F44A 128.2(18) . . ?
O14A S4A O15A 114.1(17) . . ?
O15A S4A Cl4A 94.8(11) . . ?
F44B S4B Cl4B 105.4(17) . . ?
O14B S4B Cl4B 103.0(16) . . ?
O14B S4B F44B 101.6(19) . . ?
O15B S4B Cl4B 106(2) . . ?
O15B S4B F44B 126(2) . . ?
O15B S4B O14B 113(2) . . ?
F43B S3B Cl3B 124(2) . . ?
O12B S3B Cl3B 94(3) . . ?
O12B S3B F43B 117(3) . . ?
O12B S3B O13B 135(4) . . ?
O13B S3B Cl3B 98(2) . . ?
O13B S3B F43B 92(3) . . ?
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
Xe1 O1 2.028(4) . ?
Xe1 N1 2.334(5) . ?
Te1 F6 1.819(5) . ?
Te1 F7 1.810(5) . ?
Te1 F8 1.813(5) . ?
Te1 F9 1.806(5) . ?
Te1 F10 1.804(5) . ?
Te1 O1 1.883(5) . ?
Te2 F11 1.837(3) . ?
Te2 F12 1.838(3) . ?
Te2 F13 1.822(3) . ?
Te2 F14 1.836(3) . ?
Te2 F15 1.821(3) . ?
Te2 O2 1.839(3) . ?
Te3 F16 1.826(4) . ?
Te3 F17 1.822(4) . ?
Te3 F18 1.820(4) . ?
Te3 F19 1.828(4) . ?
Te3 F20 1.829(4) . ?
Te3 O3 1.848(4) . ?
Te4 F21 1.830(3) . ?
Te4 F22 1.826(3) . ?
Te4 F23 1.831(3) . ?
Te4 F24 1.827(3) . ?
Te4 F25 1.820(3) . ?
Te4 O4 1.842(4) . ?
Te5 F26 1.835(3) . ?
Te5 F27 1.823(3) . ?
Te5 F28 1.823(4) . ?
Te5 F29 1.827(3) . ?
Te5 F30 1.832(4) . ?
Te5 O5 1.842(4) . ?
Te6 F31 1.839(3) . ?
Te6 F32 1.814(4) . ?
Te6 F33 1.830(4) . ?
Te6 F34 1.839(3) . ?
Te6 F35 1.827(4) . ?
Te6 O6 1.837(4) . ?
Te7 F36 1.823(4) . ?
Te7 F37 1.833(3) . ?
Te7 F38 1.830(4) . ?
Te7 F39 1.814(4) . ?
Te7 F40 1.817(4) . ?
Te7 O7 1.843(4) . ?
Sb1 O2 1.956(4) . ?
Sb1 O4 1.956(4) . ?
Sb1 O5 1.952(4) . ?
Sb1 O6 1.955(4) . ?
Sb1 O7 1.946(4) . ?
Sb1 O3 1.944(4) . ?
Cl1 S1 1.956(3) . ?
S1 F41 1.534(4) . ?
S1 O8 1.405(6) . ?
S1 O9 1.408(5) . ?
S2 F42 1.484(5) . ?
S2 O11 1.385(5) . ?
S2 Cl2A 1.889(7) . ?
S2 O10A 1.485(14) . ?
S2 Cl2B 2.013(6) . ?
S2 O10B 1.426(16) . ?
F1 C1 1.316(7) . ?
F2 C2 1.328(7) . ?
F3 C3 1.322(7) . ?
F4 C4 1.319(7) . ?
F5 C5 1.325(7) . ?
N1 C1 1.332(8) . ?
N1 C5 1.330(8) . ?
C1 C2 1.367(8) . ?
C2 C3 1.378(9) . ?
C3 C4 1.377(8) . ?
C4 C5 1.370(8) . ?
Cl3A S3A 1.920(8) . ?
S3A F43A 1.381(12) . ?
S3A O12A 1.435(16) . ?
S3A O13A 1.374(16) . ?
Cl4A S4A 1.925(17) . ?
S4A F44A 1.49(3) . ?
S4A O14A 1.33(3) . ?
S4A O15A 1.56(3) . ?
Cl4B S4B 1.86(3) . ?
S4B F44B 1.64(3) . ?
S4B O14B 1.57(3) . ?
S4B O15B 1.31(4) . ?
Cl3B S3B 1.90(3) . ?
S3B F43B 1.35(4) . ?
S3B O12B 1.19(5) . ?
S3B O13B 1.31(4) . ?
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
Xe1 N1 C1 F1 -4.2(6) . . . . ?
Xe1 N1 C1 C2 173.3(4) . . . . ?
Xe1 N1 C5 F5 8.1(7) . . . . ?
Xe1 N1 C5 C4 -172.6(4) . . . . ?
F1 C1 C2 F2 -1.6(8) . . . . ?
F1 C1 C2 C3 176.8(5) . . . . ?
F2 C2 C3 F3 -1.0(8) . . . . ?
F2 C2 C3 C4 179.7(5) . . . . ?
F3 C3 C4 F4 0.3(8) . . . . ?
F3 C3 C4 C5 179.9(5) . . . . ?
F4 C4 C5 F5 -1.6(9) . . . . ?
F4 C4 C5 N1 179.1(5) . . . . ?
F7 Te1 O1 Xe1 128.2(4) . . . . ?
F8 Te1 O1 Xe1 38.2(4) . . . . ?
F9 Te1 O1 Xe1 -50.9(4) . . . . ?
F10 Te1 O1 Xe1 -143.0(4) . . . . ?
F12 Te2 O2 Sb1 -68.8(3) . . . . ?
F13 Te2 O2 Sb1 22.1(3) . . . . ?
F14 Te2 O2 Sb1 -156.6(3) . . . . ?
F15 Te2 O2 Sb1 113.3(3) . . . . ?
F17 Te3 O3 Sb1 -162.4(3) . . . . ?
F18 Te3 O3 Sb1 107.8(3) . . . . ?
F19 Te3 O3 Sb1 17.1(3) . . . . ?
F20 Te3 O3 Sb1 -72.6(3) . . . . ?
F22 Te4 O4 Sb1 156.3(3) . . . . ?
F23 Te4 O4 Sb1 66.7(3) . . . . ?
F24 Te4 O4 Sb1 -23.4(3) . . . . ?
F25 Te4 O4 Sb1 -113.9(3) . . . . ?
F27 Te5 O5 Sb1 160.0(3) . . . . ?
F28 Te5 O5 Sb1 -109.7(3) . . . . ?
F29 Te5 O5 Sb1 -19.0(3) . . . . ?
F30 Te5 O5 Sb1 71.1(3) . . . . ?
F32 Te6 O6 Sb1 -116.6(3) . . . . ?
F33 Te6 O6 Sb1 153.0(3) . . . . ?
F34 Te6 O6 Sb1 64.8(3) . . . . ?
F35 Te6 O6 Sb1 -25.1(3) . . . . ?
F37 Te7 O7 Sb1 -62.0(3) . . . . ?
F38 Te7 O7 Sb1 27.4(3) . . . . ?
F39 Te7 O7 Sb1 118.2(3) . . . . ?
F40 Te7 O7 Sb1 -152.1(3) . . . . ?
N1 C1 C2 F2 -178.9(5) . . . . ?
N1 C1 C2 C3 -0.5(9) . . . . ?
C1 N1 C5 F5 -178.0(5) . . . . ?
C1 N1 C5 C4 1.4(8) . . . . ?
C1 C2 C3 F3 -179.4(5) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C3 C4 F4 179.6(5) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C3 C4 C5 F5 178.7(5) . . . . ?
C3 C4 C5 N1 -0.6(9) . . . . ?
C5 N1 C1 F1 -178.3(5) . . . . ?
C5 N1 C1 C2 -0.8(8) . . . . ?
