#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:11:10 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574896.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_1574896
loop_
_publ_author_name
'Fischer, Lukas'
'Lee, Michael H.'
'Wiesner, Anja'
'Müller, Carsten'
'Riedel, Sebastian'
_publ_section_title
;
 On the synthesis and structure of reactive halonium ions.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13229
_journal_page_last               13234
_journal_paper_doi               10.1039/d5sc03756e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'F30 O6 Sb Te6, C4 H4 Cl F6, 3(Cl F O2 S)'
_chemical_formula_sum            'C4 H4 Cl4 F39 O12 S3 Sb Te6'
_chemical_formula_weight         2110.40
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-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_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V143 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-05-21 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                93.500(4)
_cell_angle_beta                 100.671(3)
_cell_angle_gamma                95.798(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8884(8)
_cell_length_b                   10.0411(8)
_cell_length_c                   22.687(2)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.506
_cell_measurement_theta_min      2.746
_cell_volume                     2195.0(3)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.18/2023-03-24 and APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63088
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.40
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    5.133
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.0873
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.193
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.792
_exptl_crystal_size_mid          0.457
_exptl_crystal_size_min          0.402
_refine_diff_density_max         1.302
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²+4.1358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10295
_reflns_number_total             10988
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00056
_twin_individual_twin_matrix_12  -0.00014
_twin_individual_twin_matrix_13  0.99988
_twin_individual_twin_matrix_21  1.00004
_twin_individual_twin_matrix_22  -9e-05
_twin_individual_twin_matrix_23  0.00051
_twin_individual_twin_matrix_31  0.00077
_twin_individual_twin_matrix_32  1.00008
_twin_individual_twin_matrix_33  0.0007
_cod_data_source_file            d5sc03756e2.cif
_cod_data_source_block           LF427
_cod_depositor_comments
'Adding full bibliography for 1574893--1574896.cif.'
_cod_database_code               1574896
_shelx_shelxl_version_number     2018/3
_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_min   0.106
_shelx_estimated_absorpt_t_max   0.232
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
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
Te1 Te 0.27231(3) 0.29105(3) 0.52569(2) 0.02028(7) Uani 1 1 d . . . . .
Te2 Te -0.22404(3) 0.21762(3) 0.52288(2) 0.01723(7) Uani 1 1 d . . . . .
Te3 Te -0.06083(3) 0.36649(3) 0.34747(2) 0.01798(7) Uani 1 1 d . . . . .
Te4 Te 0.58276(3) 0.20239(3) 0.92775(2) 0.01662(7) Uani 1 1 d . . . . .
Te5 Te 0.58071(3) 0.34495(3) 1.13672(2) 0.01727(7) Uani 1 1 d . . . . .
Te6 Te 0.83847(3) 0.66928(3) 1.01290(2) 0.01771(7) Uani 1 1 d . . . . .
Sb1 Sb 0.000000 0.500000 0.500000 0.01253(8) Uani 1 2 d S . P . .
Sb2 Sb 0.500000 0.500000 1.000000 0.01243(8) Uani 1 2 d S . P . .
Cl1 Cl 1.13101(18) 0.07915(19) 0.66992(8) 0.0528(5) Uani 1 1 d . . . . .
Cl2 Cl 0.49049(17) -0.08110(17) 0.63893(8) 0.0472(4) Uani 1 1 d . . . . .
Cl3 Cl 1.14222(15) -0.08263(15) 0.89444(8) 0.0420(4) Uani 1 1 d . . . . .
Cl4 Cl 0.64805(11) 0.39625(11) 0.77277(5) 0.0207(2) Uani 1 1 d . . . . .
S2 S 1.27109(13) 0.14637(14) 0.74028(7) 0.0292(3) Uani 1 1 d . . . . .
S3 S 0.65314(13) -0.00284(12) 0.69820(6) 0.0260(3) Uani 1 1 d . . . . .
S4 S 0.96239(14) -0.09959(13) 0.84117(7) 0.0281(3) Uani 1 1 d . . . . .
F1 F 0.3860(4) 0.1741(3) 0.56199(18) 0.0405(9) Uani 1 1 d . . . . .
F2 F -0.1277(3) 0.1125(3) 0.57437(16) 0.0336(7) Uani 1 1 d . . . . .
F3 F 0.2511(6) 0.3446(5) 0.60056(18) 0.0690(15) Uani 1 1 d . . . . .
F4 F 0.3057(4) 0.2282(4) 0.45381(18) 0.0449(9) Uani 1 1 d . . . . .
F5 F 0.1307(3) 0.1580(3) 0.5193(2) 0.0481(11) Uani 1 1 d . . . . .
F6 F 0.4245(4) 0.4121(4) 0.5343(3) 0.0720(17) Uani 1 1 d . . . . .
F7 F 0.0270(3) 0.2255(3) 0.37617(15) 0.0264(6) Uani 1 1 d . . . . .
F8 F -0.3706(3) 0.0862(3) 0.51189(16) 0.0327(7) Uani 1 1 d . . . . .
F9 F -0.2930(3) 0.2928(3) 0.58504(15) 0.0328(7) Uani 1 1 d . . . . .
F10 F -0.3330(3) 0.3131(3) 0.47084(15) 0.0261(6) Uani 1 1 d . . . . .
F11 F -0.1695(3) 0.1340(3) 0.45857(14) 0.0268(6) Uani 1 1 d . . . . .
F12 F -0.2248(3) 0.2575(3) 0.32967(15) 0.0278(7) Uani 1 1 d . . . . .
F13 F -0.1456(3) 0.5023(3) 0.31177(15) 0.0301(7) Uani 1 1 d . . . . .
F14 F 0.1080(3) 0.4696(3) 0.35946(14) 0.0251(6) Uani 1 1 d . . . . .
F15 F -0.0272(3) 0.3145(4) 0.27303(15) 0.0342(7) Uani 1 1 d . . . . .
F16 F 0.5764(3) 0.0598(3) 0.87284(15) 0.0300(7) Uani 1 1 d . . . . .
F17 F 0.7460(3) 0.3764(3) 1.11256(15) 0.0250(6) Uani 1 1 d . . . . .
F18 F 0.7036(3) 0.1213(3) 0.98022(15) 0.0279(7) Uani 1 1 d . . . . .
F19 F 0.4359(3) 0.1144(3) 0.95278(15) 0.0270(7) Uani 1 1 d . . . . .
F20 F 0.4644(3) 0.2748(3) 0.86960(15) 0.0306(7) Uani 1 1 d . . . . .
F21 F 0.7276(3) 0.2813(3) 0.89678(15) 0.0310(7) Uani 1 1 d . . . . .
F22 F 0.7577(3) 0.7997(3) 0.97157(17) 0.0323(7) Uani 1 1 d . . . . .
F23 F 0.6662(3) 0.2509(3) 1.19596(16) 0.0330(7) Uani 1 1 d . . . . .
F24 F 0.4208(3) 0.3098(3) 1.16527(15) 0.0282(7) Uani 1 1 d . . . . .
F25 F 0.5428(3) 0.1882(3) 1.08840(15) 0.0264(6) Uani 1 1 d . . . . .
F26 F 0.6260(3) 0.4953(3) 1.18984(14) 0.0276(6) Uani 1 1 d . . . . .
F27 F 1.0016(3) 0.7374(3) 0.99388(17) 0.0365(8) Uani 1 1 d . . . . .
F28 F 0.8808(3) 0.7812(3) 1.08171(16) 0.0333(7) Uani 1 1 d . . . . .
F29 F 0.8074(3) 0.5598(3) 0.94293(14) 0.0251(6) Uani 1 1 d . . . . .
F30 F 0.9330(3) 0.5428(3) 1.05218(15) 0.0289(7) Uani 1 1 d . . . . .
F31 F 1.0522(3) 0.4281(4) 0.81524(17) 0.0375(8) Uani 1 1 d . . . . .
F32 F 0.4718(3) 0.5897(4) 0.70088(18) 0.0387(8) Uani 1 1 d . . . . .
F33 F 0.9028(3) 0.2552(3) 0.81417(15) 0.0300(7) Uani 1 1 d . . . . .
F34 F 0.9184(3) 0.3455(3) 0.73195(14) 0.0273(6) Uani 1 1 d . . . . .
F35 F 0.5762(4) 0.5834(4) 0.62601(16) 0.0394(8) Uani 1 1 d . . . . .
F36 F 0.6887(4) 0.6552(3) 0.71404(17) 0.0359(8) Uani 1 1 d . . . . .
F37 F 1.3090(5) 0.0237(4) 0.7676(2) 0.0633(13) Uani 1 1 d . . . . .
F38 F 0.7640(4) -0.0669(4) 0.67162(18) 0.0407(8) Uani 1 1 d . . . . .
F39 F 0.8863(3) -0.0130(3) 0.88109(18) 0.0384(9) Uani 1 1 d . . . . .
O1 O 0.1621(3) 0.4112(3) 0.48937(15) 0.0164(6) Uani 1 1 d . . . . .
O2 O -0.0729(3) 0.3466(3) 0.53776(15) 0.0161(6) Uani 1 1 d . . . . .
O3 O -0.0984(3) 0.4213(3) 0.42080(15) 0.0161(6) Uani 1 1 d . . . . .
O4 O 0.5992(3) 0.3472(3) 0.98351(15) 0.0171(6) Uani 1 1 d . . . . .
O5 O 0.4864(3) 0.4419(3) 1.07929(16) 0.0181(6) Uani 1 1 d . . . . .
O6 O 0.6772(3) 0.6044(3) 1.03568(15) 0.0162(6) Uani 1 1 d . . . . .
O7 O 1.3807(5) 0.2226(5) 0.7236(2) 0.0508(13) Uani 1 1 d . . . . .
O8 O 1.1975(4) 0.2156(5) 0.7800(2) 0.0471(12) Uani 1 1 d . . . . .
O9 O 0.6742(5) 0.1355(4) 0.6935(2) 0.0487(12) Uani 1 1 d . . . . .
O10 O 0.6456(5) -0.0574(5) 0.7529(2) 0.0440(11) Uani 1 1 d . . . . .
O11 O 0.8994(5) -0.2322(4) 0.8385(2) 0.0426(11) Uani 1 1 d . . . . .
O12 O 0.9746(5) -0.0337(5) 0.7893(2) 0.0445(11) Uani 1 1 d . . . . .
C1 C 0.9249(5) 0.3706(5) 0.7906(2) 0.0246(10) Uani 1 1 d . . . . .
C2 C 0.8255(5) 0.4678(5) 0.8037(2) 0.0235(10) Uani 1 1 d . . . . .
H2A H 0.846107 0.552983 0.785577 0.028 Uiso 1 1 calc R U . . .
H2B H 0.836879 0.487780 0.847694 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6199(5) 0.4228(5) 0.6930(2) 0.0205(9) Uani 1 1 d . . . . .
H3A H 0.703972 0.407102 0.676975 0.025 Uiso 1 1 calc R U . . .
H3B H 0.542150 0.358238 0.670860 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5869(5) 0.5652(5) 0.6837(2) 0.0256(10) Uani 1 1 d . . . . .
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'
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'
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'
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
F3 Te1 F6 89.7(3) . . ?
F3 Te1 F4 174.72(17) . . ?
F6 Te1 F4 89.4(2) . . ?
F3 Te1 F5 90.8(2) . . ?
F6 Te1 F5 174.59(16) . . ?
F4 Te1 F5 89.6(2) . . ?
F3 Te1 F1 86.21(17) . . ?
F6 Te1 F1 87.43(17) . . ?
F4 Te1 F1 88.56(17) . . ?
F5 Te1 F1 87.23(16) . . ?
F3 Te1 O1 93.89(16) . . ?
F6 Te1 O1 91.19(16) . . ?
F4 Te1 O1 91.33(15) . . ?
F5 Te1 O1 94.15(15) . . ?
F1 Te1 O1 178.62(15) . . ?
F2 Te2 F8 87.77(15) . . ?
F2 Te2 F10 175.35(12) . . ?
F8 Te2 F10 87.60(14) . . ?
F2 Te2 F9 90.14(17) . . ?
F8 Te2 F9 87.74(14) . . ?
F10 Te2 F9 89.23(16) . . ?
F2 Te2 F11 91.03(16) . . ?
F8 Te2 F11 87.56(14) . . ?
F10 Te2 F11 89.23(15) . . ?
F9 Te2 F11 175.12(13) . . ?
F2 Te2 O2 89.46(14) . . ?
F8 Te2 O2 177.00(16) . . ?
F10 Te2 O2 95.16(13) . . ?
F9 Te2 O2 91.09(13) . . ?
F11 Te2 O2 93.66(13) . . ?
F13 Te3 F7 174.58(14) . . ?
F13 Te3 F12 90.03(15) . . ?
F7 Te3 F12 89.81(14) . . ?
F13 Te3 O3 91.65(15) . . ?
F7 Te3 O3 93.78(14) . . ?
F12 Te3 O3 90.43(13) . . ?
F13 Te3 F15 86.77(16) . . ?
F7 Te3 F15 87.81(15) . . ?
F12 Te3 F15 89.03(14) . . ?
O3 Te3 F15 178.33(15) . . ?
F13 Te3 F14 90.48(14) . . ?
F7 Te3 F14 89.22(14) . . ?
F12 Te3 F14 175.07(13) . . ?
O3 Te3 F14 94.45(13) . . ?
F15 Te3 F14 86.10(14) . . ?
F18 Te4 F19 91.14(15) . . ?
F18 Te4 F16 88.14(15) . . ?
F19 Te4 F16 88.48(13) . . ?
F18 Te4 F20 175.04(14) . . ?
F19 Te4 F20 90.31(15) . . ?
F16 Te4 F20 87.15(15) . . ?
F18 Te4 F21 90.00(16) . . ?
F19 Te4 F21 175.19(13) . . ?
F16 Te4 F21 86.89(14) . . ?
F20 Te4 F21 88.17(16) . . ?
F18 Te4 O4 90.09(14) . . ?
F19 Te4 O4 94.00(13) . . ?
F16 Te4 O4 176.99(14) . . ?
F20 Te4 O4 94.54(14) . . ?
F21 Te4 O4 90.67(14) . . ?
F23 Te5 F17 88.30(15) . . ?
F23 Te5 F25 87.83(15) . . ?
F17 Te5 F25 89.55(13) . . ?
F23 Te5 F24 88.22(15) . . ?
F17 Te5 F24 176.43(14) . . ?
F25 Te5 F24 91.11(14) . . ?
F23 Te5 F26 87.74(15) . . ?
F17 Te5 F26 90.14(14) . . ?
F25 Te5 F26 175.57(14) . . ?
F24 Te5 F26 88.94(14) . . ?
F23 Te5 O5 176.70(15) . . ?
F17 Te5 O5 94.72(14) . . ?
F25 Te5 O5 93.50(14) . . ?
F24 Te5 O5 88.74(14) . . ?
F26 Te5 O5 90.93(14) . . ?
F22 Te6 F28 90.83(16) . . ?
F22 Te6 F27 87.53(16) . . ?
F28 Te6 F27 88.44(15) . . ?
F22 Te6 F30 175.17(13) . . ?
F28 Te6 F30 89.59(16) . . ?
F27 Te6 F30 87.67(15) . . ?
F22 Te6 F29 89.62(15) . . ?
F28 Te6 F29 176.26(13) . . ?
F27 Te6 F29 87.87(14) . . ?
F30 Te6 F29 89.66(15) . . ?
F22 Te6 O6 93.16(14) . . ?
F28 Te6 O6 88.93(14) . . ?
F27 Te6 O6 177.29(16) . . ?
F30 Te6 O6 91.65(14) . . ?
F29 Te6 O6 94.76(13) . . ?
O2 Sb1 O2 180.0 2_566 . ?
O2 Sb1 O3 90.64(13) 2_566 2_566 ?
O2 Sb1 O3 89.36(13) . 2_566 ?
O2 Sb1 O3 89.36(13) 2_566 . ?
O2 Sb1 O3 90.64(13) . . ?
O3 Sb1 O3 180.0 2_566 . ?
O2 Sb1 O1 89.00(13) 2_566 . ?
O2 Sb1 O1 91.00(13) . . ?
O3 Sb1 O1 89.99(13) 2_566 . ?
O3 Sb1 O1 90.01(13) . . ?
O2 Sb1 O1 91.00(13) 2_566 2_566 ?
O2 Sb1 O1 89.00(13) . 2_566 ?
O3 Sb1 O1 90.01(13) 2_566 2_566 ?
O3 Sb1 O1 89.99(13) . 2_566 ?
O1 Sb1 O1 180.0 . 2_566 ?
O5 Sb2 O5 180.00(18) 2_667 . ?
O5 Sb2 O6 88.84(14) 2_667 2_667 ?
O5 Sb2 O6 91.16(14) . 2_667 ?
O5 Sb2 O6 91.16(14) 2_667 . ?
O5 Sb2 O6 88.84(14) . . ?
O6 Sb2 O6 180.0 2_667 . ?
O5 Sb2 O4 89.19(14) 2_667 . ?
O5 Sb2 O4 90.81(14) . . ?
O6 Sb2 O4 90.75(13) 2_667 . ?
O6 Sb2 O4 89.25(13) . . ?
O5 Sb2 O4 90.81(14) 2_667 2_667 ?
O5 Sb2 O4 89.19(14) . 2_667 ?
O6 Sb2 O4 89.25(13) 2_667 2_667 ?
O6 Sb2 O4 90.75(13) . 2_667 ?
O4 Sb2 O4 180.0(2) . 2_667 ?
C3 Cl4 C2 105.8(2) . . ?
O7 S2 O8 115.9(3) . . ?
O7 S2 F37 113.8(3) . . ?
O8 S2 F37 107.2(3) . . ?
O7 S2 Cl1 110.6(2) . . ?
O8 S2 Cl1 105.0(2) . . ?
F37 S2 Cl1 103.2(2) . . ?
O9 S3 O10 122.4(3) . . ?
O9 S3 F38 107.8(3) . . ?
O10 S3 F38 107.9(3) . . ?
O9 S3 Cl2 109.5(2) . . ?
O10 S3 Cl2 108.0(2) . . ?
F38 S3 Cl2 98.74(17) . . ?
O12 S4 O11 122.3(3) . . ?
O12 S4 F39 108.7(3) . . ?
O11 S4 F39 106.4(2) . . ?
O12 S4 Cl3 109.1(2) . . ?
O11 S4 Cl3 109.3(2) . . ?
F39 S4 Cl3 98.40(16) . . ?
Te1 O1 Sb1 139.86(18) . . ?
Te2 O2 Sb1 138.45(19) . . ?
Te3 O3 Sb1 139.32(16) . . ?
Te4 O4 Sb2 139.28(18) . . ?
Te5 O5 Sb2 138.76(17) . . ?
Te6 O6 Sb2 138.87(18) . . ?
F33 C1 F34 108.3(4) . . ?
F33 C1 F31 108.8(4) . . ?
F34 C1 F31 108.4(4) . . ?
F33 C1 C2 112.3(4) . . ?
F34 C1 C2 112.0(4) . . ?
F31 C1 C2 106.9(4) . . ?
C1 C2 Cl4 110.1(3) . . ?
C4 C3 Cl4 110.0(3) . . ?
F32 C4 F35 109.4(4) . . ?
F32 C4 F36 107.8(4) . . ?
F35 C4 F36 107.4(4) . . ?
F32 C4 C3 112.5(4) . . ?
F35 C4 C3 108.3(4) . . ?
F36 C4 C3 111.3(4) . . ?
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 F3 1.806(4) . ?
Te1 F6 1.809(4) . ?
Te1 F4 1.812(4) . ?
Te1 F5 1.814(3) . ?
Te1 F1 1.833(3) . ?
Te1 O1 1.837(3) . ?
Te2 F2 1.824(3) . ?
Te2 F8 1.828(3) . ?
Te2 F10 1.830(3) . ?
Te2 F9 1.831(3) . ?
Te2 F11 1.832(3) . ?
Te2 O2 1.842(3) . ?
Te3 F13 1.826(3) . ?
Te3 F7 1.826(3) . ?
Te3 F12 1.827(3) . ?
Te3 O3 1.835(3) . ?
Te3 F15 1.836(3) . ?
Te3 F14 1.839(3) . ?
Te4 F18 1.816(3) . ?
Te4 F19 1.822(3) . ?
Te4 F16 1.828(3) . ?
Te4 F20 1.832(3) . ?
Te4 F21 1.840(3) . ?
Te4 O4 1.842(3) . ?
Te5 F23 1.819(3) . ?
Te5 F17 1.822(3) . ?
Te5 F25 1.827(3) . ?
Te5 F24 1.828(3) . ?
Te5 F26 1.837(3) . ?
Te5 O5 1.845(3) . ?
Te6 F22 1.821(3) . ?
Te6 F28 1.823(3) . ?
Te6 F27 1.824(3) . ?
Te6 F30 1.830(3) . ?
Te6 F29 1.833(3) . ?
Te6 O6 1.836(3) . ?
Sb1 O2 1.947(3) 2_566 ?
Sb1 O2 1.947(3) . ?
Sb1 O3 1.956(3) 2_566 ?
Sb1 O3 1.956(3) . ?
Sb1 O1 1.957(3) . ?
Sb1 O1 1.957(3) 2_566 ?
Sb2 O5 1.948(3) 2_667 ?
Sb2 O5 1.948(3) . ?
Sb2 O6 1.955(3) 2_667 ?
Sb2 O6 1.955(3) . ?
Sb2 O4 1.956(3) . ?
Sb2 O4 1.956(3) 2_667 ?
Cl1 S2 1.945(2) . ?
Cl2 S3 1.956(2) . ?
Cl3 S4 1.942(2) . ?
Cl4 C3 1.819(5) . ?
Cl4 C2 1.821(5) . ?
S2 O7 1.387(4) . ?
S2 O8 1.446(4) . ?
S2 F37 1.463(4) . ?
S3 O9 1.397(4) . ?
S3 O10 1.397(5) . ?
S3 F38 1.522(4) . ?
S4 O12 1.403(5) . ?
S4 O11 1.405(4) . ?
S4 F39 1.559(4) . ?
F31 C1 1.335(6) . ?
F32 C4 1.310(6) . ?
F33 C1 1.320(6) . ?
F34 C1 1.329(6) . ?
F35 C4 1.319(6) . ?
F36 C4 1.337(6) . ?
C1 C2 1.507(7) . ?
C3 C4 1.517(7) . ?
