#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:11:10 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574893.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_1574893
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_sum            'C4 H4 Br Cl3 F39 O12 S3 Sb Te6'
_chemical_formula_weight         2154.86
_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 V149 by Daniel Kratzert, Freiburg 2025, 
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                93.244(3)
_cell_angle_beta                 100.968(3)
_cell_angle_gamma                95.729(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8994(7)
_cell_length_b                   10.0636(7)
_cell_length_c                   22.7766(17)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5005
_cell_measurement_theta_min      2.299
_cell_volume                     2209.9(3)
_computing_cell_refinement       'SAINT V8.40B'
_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 1.000
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            156080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.712
_diffrn_reflns_theta_min         2.040
_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    5.942
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4236
_exptl_absorpt_correction_type   multi-scan
_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    3.238
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.434
_exptl_crystal_size_min          0.357
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0289
_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)+(0.0113P)²+8.6137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12097
_reflns_number_total             13677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03756e2.cif
_cod_data_source_block           LF453C
_cod_depositor_comments
'Adding full bibliography for 1574893--1574896.cif.'
_cod_database_code               1574893
_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.
;
_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 -0.22322(2) 0.21724(2) 0.02236(2) 0.01615(5) Uani 1 1 d . . . . .
Te2 Te 0.06043(2) 0.63006(2) 0.15230(2) 0.01656(5) Uani 1 1 d . . . . .
Te3 Te 0.27317(2) 0.29198(2) 0.02601(2) 0.01895(5) Uani 1 1 d . . . . .
Te4 Te 0.58313(2) 0.20151(2) 0.42991(2) 0.01558(5) Uani 1 1 d . . . . .
Te5 Te 0.41486(2) 0.65358(2) 0.36321(2) 0.01614(5) Uani 1 1 d . . . . .
Te6 Te 0.16313(2) 0.33013(2) 0.48900(2) 0.01720(5) Uani 1 1 d . . . . .
Sb1 Sb 0.000000 0.500000 0.000000 0.01152(6) Uani 1 2 d S . P . .
Sb2 Sb 0.500000 0.500000 0.500000 0.01187(6) Uani 1 2 d S . P . .
Br1 Br 0.64516(4) 0.38621(4) 0.27610(2) 0.01917(7) Uani 1 1 d . . . . .
Cl1 Cl 0.48793(13) -0.08552(13) 0.13796(6) 0.0458(3) Uani 1 1 d . . . . .
Cl2 Cl 1.14054(12) -0.08369(12) 0.39182(6) 0.0405(3) Uani 1 1 d . . . . .
Cl3 Cl 0.13096(14) 0.07745(15) 0.16909(6) 0.0495(3) Uani 1 1 d . . . . .
S1 S 0.65153(11) -0.00572(10) 0.19603(5) 0.02452(19) Uani 1 1 d . . . . .
S2 S 0.96037(11) -0.10348(10) 0.33862(5) 0.0271(2) Uani 1 1 d . . . . .
S3 S 0.27285(11) 0.13916(11) 0.23963(5) 0.0264(2) Uani 1 1 d . . . . .
F1 F -0.3689(2) 0.0859(2) 0.01161(12) 0.0305(5) Uani 1 1 d . . . . .
F2 F -0.3318(2) 0.3127(2) -0.02975(11) 0.0259(5) Uani 1 1 d . . . . .
F11 F 0.3872(3) 0.1751(3) 0.06222(12) 0.0388(6) Uani 1 1 d . . . . .
F12 F 0.4248(3) 0.4131(3) 0.0355(2) 0.0704(13) Uani 1 1 d . . . . .
F13 F 0.2490(4) 0.3431(4) 0.10067(12) 0.0679(12) Uani 1 1 d . . . . .
F14 F 0.1321(3) 0.1588(3) 0.01872(16) 0.0470(8) Uani 1 1 d . . . . .
F15 F 0.3082(3) 0.2308(3) -0.04547(12) 0.0433(7) Uani 1 1 d . . . . .
F16 F 0.5761(3) 0.0582(2) 0.37612(11) 0.0291(5) Uani 1 1 d . . . . .
F17 F 0.7049(2) 0.1218(2) 0.48311(10) 0.0248(5) Uani 1 1 d . . . . .
F18 F 0.4360(2) 0.1144(2) 0.45523(11) 0.0257(5) Uani 1 1 d . . . . .
F19 F 0.4642(2) 0.2727(2) 0.37118(10) 0.0252(5) Uani 1 1 d . . . . .
F20 F 0.7278(2) 0.2787(2) 0.39823(10) 0.0250(5) Uani 1 1 d . . . . .
F21 F 0.3269(3) 0.7468(2) 0.30413(11) 0.0309(5) Uani 1 1 d . . . . .
F22 F 0.3693(2) 0.5037(2) 0.31073(10) 0.0243(5) Uani 1 1 d . . . . .
F23 F 0.5747(2) 0.6910(2) 0.33484(10) 0.0266(5) Uani 1 1 d . . . . .
F24 F 0.4528(2) 0.8097(2) 0.41138(10) 0.0244(5) Uani 1 1 d . . . . .
F25 F 0.2503(2) 0.6204(2) 0.38781(10) 0.0225(4) Uani 1 1 d . . . . .
F26 F 0.0011(2) 0.2633(3) 0.50908(12) 0.0353(6) Uani 1 1 d . . . . .
F27 F 0.0661(2) 0.4519(3) 0.44748(11) 0.0291(5) Uani 1 1 d . . . . .
F28 F 0.1212(3) 0.2139(2) 0.42221(12) 0.0325(6) Uani 1 1 d . . . . .
F29 F 0.2468(3) 0.2033(2) 0.53262(12) 0.0303(5) Uani 1 1 d . . . . .
F30 F 0.1940(2) 0.4440(2) 0.55727(10) 0.0235(5) Uani 1 1 d . . . . .
F31 F 0.9224(2) 0.3377(2) 0.23283(10) 0.0263(5) Uani 1 1 d . . . . .
F32 F 1.0635(2) 0.4194(3) 0.31387(12) 0.0340(6) Uani 1 1 d . . . . .
F33 F 0.9137(3) 0.2492(2) 0.31573(11) 0.0292(5) Uani 1 1 d . . . . .
F34 F 0.4722(3) 0.5889(3) 0.20005(12) 0.0373(6) Uani 1 1 d . . . . .
F35 F 0.5793(3) 0.5869(3) 0.12615(11) 0.0374(6) Uani 1 1 d . . . . .
F36 F 0.6905(3) 0.6514(2) 0.21529(12) 0.0337(6) Uani 1 1 d . . . . .
F37 F 0.7611(3) -0.0735(3) 0.16987(13) 0.0412(7) Uani 1 1 d . . . . .
F38 F 0.8838(3) -0.0140(2) 0.37787(13) 0.0356(6) Uani 1 1 d . . . . .
F39 F 0.2002(3) 0.2020(4) 0.28140(17) 0.0662(11) Uani 1 1 d . . . . .
O1 O -0.0723(2) 0.3456(2) 0.03749(11) 0.0155(5) Uani 1 1 d . . . . .
O2 O 0.0985(2) 0.5774(2) 0.07906(10) 0.0147(4) Uani 1 1 d . . . . .
F3 F -0.1682(2) 0.1342(2) -0.04112(10) 0.0259(5) Uani 1 1 d . . . . .
F4 F -0.1268(3) 0.1123(2) 0.07408(12) 0.0318(6) Uani 1 1 d . . . . .
F5 F -0.2926(3) 0.2917(3) 0.08388(11) 0.0313(6) Uani 1 1 d . . . . .
F6 F 0.0276(3) 0.6811(3) 0.22646(10) 0.0322(6) Uani 1 1 d . . . . .
F7 F -0.1076(2) 0.5258(2) 0.14009(10) 0.0243(5) Uani 1 1 d . . . . .
F8 F 0.1464(2) 0.4946(2) 0.18756(10) 0.0279(5) Uani 1 1 d . . . . .
F9 F 0.2235(2) 0.7398(2) 0.17014(10) 0.0266(5) Uani 1 1 d . . . . .
F10 F -0.0292(2) 0.7709(2) 0.12383(10) 0.0255(5) Uani 1 1 d . . . . .
O3 O 0.1622(2) 0.4124(2) -0.01048(11) 0.0155(5) Uani 1 1 d . . . . .
O4 O 0.6003(2) 0.3478(2) 0.48418(11) 0.0157(5) Uani 1 1 d . . . . .
O5 O 0.5112(2) 0.5569(2) 0.42052(11) 0.0160(5) Uani 1 1 d . . . . .
O6 O 0.3239(2) 0.3948(2) 0.46548(11) 0.0160(5) Uani 1 1 d . . . . .
O7 O 0.6461(4) -0.0559(4) 0.25176(15) 0.0435(8) Uani 1 1 d . . . . .
O8 O 0.6737(4) 0.1308(3) 0.18865(18) 0.0483(9) Uani 1 1 d . . . . .
O9 O 0.8984(4) -0.2349(3) 0.33819(16) 0.0430(8) Uani 1 1 d . . . . .
O10 O 0.9717(4) -0.0409(4) 0.28624(16) 0.0419(8) Uani 1 1 d . . . . .
O11 O 0.3138(4) 0.0153(4) 0.26387(18) 0.0519(10) Uani 1 1 d . . . . .
O12 O 0.3796(4) 0.2198(4) 0.22369(16) 0.0516(10) Uani 1 1 d . . . . .
C2 C 0.8375(4) 0.4627(4) 0.30578(17) 0.0210(7) Uani 1 1 d . . . . .
H1A H 0.855772 0.547083 0.286885 0.025 Uiso 1 1 calc R U . . .
H1B H 0.853351 0.483550 0.349713 0.025 Uiso 1 1 calc R U . . .
C1 C 0.9353(4) 0.3646(4) 0.29136(17) 0.0228(7) Uani 1 1 d . . . . .
C3 C 0.6182(4) 0.4214(4) 0.19129(16) 0.0197(7) Uani 1 1 d . . . . .
H3A H 0.702343 0.405236 0.175710 0.024 Uiso 1 1 calc R U . . .
H3B H 0.539747 0.359485 0.168086 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5887(4) 0.5647(4) 0.18333(17) 0.0230(7) 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'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 '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
F4 Te1 F1 87.50(11) . . ?
F4 Te1 F2 175.46(11) . . ?
F1 Te1 F2 87.99(11) . . ?
F4 Te1 F3 90.92(12) . . ?
F1 Te1 F3 87.72(11) . . ?
F2 Te1 F3 89.40(11) . . ?
F4 Te1 F5 90.11(12) . . ?
F1 Te1 F5 87.55(11) . . ?
F2 Te1 F5 89.19(12) . . ?
F3 Te1 F5 175.11(11) . . ?
F4 Te1 O1 89.31(11) . . ?
F1 Te1 O1 176.57(11) . . ?
F2 Te1 O1 95.18(10) . . ?
F3 Te1 O1 93.61(11) . . ?
F5 Te1 O1 91.19(11) . . ?
F8 Te2 F9 90.18(11) . . ?
F8 Te2 F10 174.60(10) . . ?
F9 Te2 F10 89.74(11) . . ?
F8 Te2 F6 87.01(11) . . ?
F9 Te2 F6 88.78(11) . . ?
F10 Te2 F6 87.59(11) . . ?
F8 Te2 O2 91.59(10) . . ?
F9 Te2 O2 90.20(10) . . ?
F10 Te2 O2 93.82(10) . . ?
F6 Te2 O2 178.26(11) . . ?
F8 Te2 F7 90.35(11) . . ?
F9 Te2 F7 175.17(10) . . ?
F10 Te2 F7 89.28(11) . . ?
F6 Te2 F7 86.46(11) . . ?
O2 Te2 F7 94.58(10) . . ?
F12 Te3 F14 174.59(12) . . ?
F12 Te3 F15 89.32(18) . . ?
F14 Te3 F15 89.62(15) . . ?
F12 Te3 F13 90.2(2) . . ?
F14 Te3 F13 90.35(19) . . ?
F15 Te3 F13 174.81(12) . . ?
F12 Te3 F11 87.37(13) . . ?
F14 Te3 F11 87.29(13) . . ?
F15 Te3 F11 88.30(12) . . ?
F13 Te3 F11 86.52(12) . . ?
F12 Te3 O3 91.26(12) . . ?
F14 Te3 O3 94.07(11) . . ?
F15 Te3 O3 91.48(11) . . ?
F13 Te3 O3 93.70(11) . . ?
F11 Te3 O3 178.62(12) . . ?
F17 Te4 F16 88.34(11) . . ?
F17 Te4 F18 91.29(11) . . ?
F16 Te4 F18 88.33(11) . . ?
F17 Te4 F19 175.10(10) . . ?
F16 Te4 F19 87.07(11) . . ?
F18 Te4 F19 90.26(11) . . ?
F17 Te4 O4 90.15(10) . . ?
F16 Te4 O4 176.89(11) . . ?
F18 Te4 O4 94.42(11) . . ?
F19 Te4 O4 94.36(10) . . ?
F17 Te4 F20 90.01(11) . . ?
F16 Te4 F20 86.66(11) . . ?
F18 Te4 F20 174.79(10) . . ?
F19 Te4 F20 88.04(11) . . ?
O4 Te4 F20 90.62(11) . . ?
F21 Te5 F25 88.35(11) . . ?
F21 Te5 F24 88.09(11) . . ?
F25 Te5 F24 89.70(10) . . ?
F21 Te5 F23 88.44(11) . . ?
F25 Te5 F23 176.77(10) . . ?
F24 Te5 F23 90.61(11) . . ?
F21 Te5 F22 87.71(11) . . ?
F25 Te5 F22 89.80(10) . . ?
F24 Te5 F22 175.78(10) . . ?
F23 Te5 F22 89.65(11) . . ?
F21 Te5 O5 176.80(11) . . ?
F25 Te5 O5 94.48(10) . . ?
F24 Te5 O5 93.40(10) . . ?
F23 Te5 O5 88.71(10) . . ?
F22 Te5 O5 90.82(10) . . ?
F28 Te6 F26 88.52(12) . . ?
F28 Te6 F27 89.43(12) . . ?
F26 Te6 F27 87.52(12) . . ?
F28 Te6 F29 90.77(12) . . ?
F26 Te6 F29 87.66(12) . . ?
F27 Te6 F29 175.18(11) . . ?
F28 Te6 F30 176.23(11) . . ?
F26 Te6 F30 87.74(11) . . ?
F27 Te6 F30 89.90(11) . . ?
F29 Te6 F30 89.58(11) . . ?
F28 Te6 O6 89.25(11) . . ?
F26 Te6 O6 177.63(12) . . ?
F27 Te6 O6 91.65(11) . . ?
F29 Te6 O6 93.18(11) . . ?
F30 Te6 O6 94.48(10) . . ?
O1 Sb1 O1 180.0 2_565 . ?
O1 Sb1 O3 88.98(10) 2_565 . ?
O1 Sb1 O3 91.01(10) . . ?
O1 Sb1 O3 91.02(10) 2_565 2_565 ?
O1 Sb1 O3 88.98(10) . 2_565 ?
O3 Sb1 O3 180.0 . 2_565 ?
O1 Sb1 O2 90.65(10) 2_565 . ?
O1 Sb1 O2 89.35(10) . . ?
O3 Sb1 O2 89.94(10) . . ?
O3 Sb1 O2 90.05(10) 2_565 . ?
O1 Sb1 O2 89.35(10) 2_565 2_565 ?
O1 Sb1 O2 90.65(10) . 2_565 ?
O3 Sb1 O2 90.06(10) . 2_565 ?
O3 Sb1 O2 89.95(10) 2_565 2_565 ?
O2 Sb1 O2 180.0 . 2_565 ?
O6 Sb2 O6 180.0 2_666 . ?
O6 Sb2 O5 91.05(10) 2_666 . ?
O6 Sb2 O5 88.95(10) . . ?
O6 Sb2 O5 88.95(10) 2_666 2_666 ?
O6 Sb2 O5 91.05(10) . 2_666 ?
O5 Sb2 O5 180.0 . 2_666 ?
O6 Sb2 O4 89.28(10) 2_666 . ?
O6 Sb2 O4 90.72(10) . . ?
O5 Sb2 O4 89.25(10) . . ?
O5 Sb2 O4 90.75(10) 2_666 . ?
O6 Sb2 O4 90.72(10) 2_666 2_666 ?
O6 Sb2 O4 89.28(10) . 2_666 ?
O5 Sb2 O4 90.75(10) . 2_666 ?
O5 Sb2 O4 89.25(10) 2_666 2_666 ?
O4 Sb2 O4 180.00(8) . 2_666 ?
C3 Br1 C2 101.82(16) . . ?
O8 S1 O7 122.8(2) . . ?
O8 S1 F37 107.3(2) . . ?
O7 S1 F37 107.8(2) . . ?
O8 S1 Cl1 109.23(18) . . ?
O7 S1 Cl1 108.64(18) . . ?
F37 S1 Cl1 98.31(13) . . ?
O10 S2 O9 123.0(2) . . ?
O10 S2 F38 108.8(2) . . ?
O9 S2 F38 106.03(19) . . ?
O10 S2 Cl2 109.04(17) . . ?
O9 S2 Cl2 109.02(18) . . ?
F38 S2 Cl2 98.17(12) . . ?
O12 S3 F39 115.8(3) . . ?
O12 S3 O11 114.0(3) . . ?
F39 S3 O11 107.1(3) . . ?
O12 S3 Cl3 110.37(16) . . ?
F39 S3 Cl3 105.21(16) . . ?
O11 S3 Cl3 103.37(18) . . ?
Te1 O1 Sb1 138.32(14) . . ?
Te2 O2 Sb1 139.13(13) . . ?
Te3 O3 Sb1 139.68(14) . . ?
Te4 O4 Sb2 139.35(13) . . ?
Te5 O5 Sb2 138.55(13) . . ?
Te6 O6 Sb2 138.83(14) . . ?
C1 C2 Br1 110.2(2) . . ?
F31 C1 F32 108.9(3) . . ?
F31 C1 F33 107.8(3) . . ?
F32 C1 F33 108.7(3) . . ?
F31 C1 C2 112.1(3) . . ?
F32 C1 C2 107.7(3) . . ?
F33 C1 C2 111.6(3) . . ?
C4 C3 Br1 110.4(2) . . ?
F35 C4 F34 109.2(3) . . ?
F35 C4 F36 107.9(3) . . ?
F34 C4 F36 107.8(3) . . ?
F35 C4 C3 108.6(3) . . ?
F34 C4 C3 111.8(3) . . ?
F36 C4 C3 111.4(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
Te1 F4 1.824(2) . ?
Te1 F1 1.826(2) . ?
Te1 F2 1.827(2) . ?
Te1 F3 1.828(2) . ?
Te1 F5 1.829(2) . ?
Te1 O1 1.841(2) . ?
Te2 F8 1.823(2) . ?
Te2 F9 1.826(2) . ?
Te2 F10 1.831(2) . ?
Te2 F6 1.835(2) . ?
Te2 O2 1.840(2) . ?
Te2 F7 1.841(2) . ?
Te3 F12 1.807(3) . ?
Te3 F14 1.813(3) . ?
Te3 F15 1.815(3) . ?
Te3 F13 1.815(3) . ?
Te3 F11 1.832(2) . ?
Te3 O3 1.843(2) . ?
Te4 F17 1.819(2) . ?
Te4 F16 1.826(2) . ?
Te4 F18 1.829(2) . ?
Te4 F19 1.835(2) . ?
Te4 O4 1.840(2) . ?
Te4 F20 1.847(2) . ?
Te5 F21 1.819(2) . ?
Te5 F25 1.827(2) . ?
Te5 F24 1.829(2) . ?
Te5 F23 1.833(2) . ?
Te5 F22 1.833(2) . ?
Te5 O5 1.848(2) . ?
Te6 F28 1.821(2) . ?
Te6 F26 1.826(2) . ?
Te6 F27 1.828(2) . ?
Te6 F29 1.829(2) . ?
Te6 F30 1.836(2) . ?
Te6 O6 1.844(2) . ?
Sb1 O1 1.954(2) 2_565 ?
Sb1 O1 1.954(2) . ?
Sb1 O3 1.954(2) . ?
Sb1 O3 1.954(2) 2_565 ?
Sb1 O2 1.955(2) . ?
Sb1 O2 1.955(2) 2_565 ?
Sb2 O6 1.948(2) 2_666 ?
Sb2 O6 1.948(2) . ?
Sb2 O5 1.949(2) . ?
Sb2 O5 1.949(2) 2_666 ?
Sb2 O4 1.960(2) . ?
Sb2 O4 1.960(2) 2_666 ?
Br1 C3 1.957(3) . ?
Br1 C2 1.958(4) . ?
Cl1 S1 1.9551(15) . ?
Cl2 S2 1.9412(16) . ?
Cl3 S3 1.9479(15) . ?
S1 O8 1.394(3) . ?
S1 O7 1.401(3) . ?
S1 F37 1.531(3) . ?
S2 O10 1.398(3) . ?
S2 O9 1.400(3) . ?
S2 F38 1.577(3) . ?
S3 O12 1.384(3) . ?
S3 F39 1.451(3) . ?
S3 O11 1.455(3) . ?
F31 C1 1.324(4) . ?
F32 C1 1.326(4) . ?
F33 C1 1.331(4) . ?
F34 C4 1.321(5) . ?
F35 C4 1.321(4) . ?
F36 C4 1.334(5) . ?
C2 C1 1.514(5) . ?
C3 C4 1.514(5) . ?
