# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_LF453C
_database_code_depnum_ccdc_archive 'CCDC 2453010'
loop_
_audit_author_name
_audit_author_address
'Anja Wiesner'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V149 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C4 H4 Br Cl3 F39 O12 S3 Sb Te6'
_chemical_formula_moiety         ?
_chemical_formula_weight         2154.86
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8994(7)
_cell_length_b                   10.0636(7)
_cell_length_c                   22.7766(17)
_cell_angle_alpha                93.244(3)
_cell_angle_beta                 100.968(3)
_cell_angle_gamma                95.729(3)
_cell_volume                     2209.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9697
_cell_measurement_theta_min      2.299
_cell_measurement_theta_max      30.5005
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.238
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.434
_exptl_crystal_size_min          0.357
_exptl_absorpt_coefficient_mu    5.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4236
_exptl_absorpt_correction_T_max  0.7461
_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_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.00
_diffrn_source_current           1.40
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_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_reflns_number            156080
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         30.712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13677
_reflns_number_gt                12097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+8.6137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13677
_refine_ls_number_parameters     625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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_extinction_coef       .

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'

_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_
_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_
_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) . ?

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) . . ?

_vrf_PLAT431_LF453C              
;PROBLEM: Short Inter HL..A Contact  Br1      ..O12      .       2.97 Ang.  
RESPONSE: The short contacts Br1-O12 and Br1-O8 are due to crystallized solvent
 molecules (SO2ClF) and and their coordination to the highly Lewis acidic 
bromonium cation.
;
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_LF370_b
_database_code_depnum_ccdc_archive 'CCDC 2453011'
loop_
_audit_author_name
_audit_author_address
'Anja Wiesner'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V143 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C4 H9 F30 O6 Sb Te6'
_chemical_formula_moiety         'F30 O6 Sb Te6, C4 H9'
_chemical_formula_weight         1610.46
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   13.8891(10)
_cell_length_b                   13.8891(10)
_cell_length_c                   13.2594(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2215.1(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.286
_cell_measurement_theta_max      30.388
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.622
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    6.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_T_max  0.7461
_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_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.359
_shelx_estimated_absorpt_T_max   0.603
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.00
_diffrn_source_current           1.40
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_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_reflns_number            84459
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3014
_reflns_number_gt                2713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999
_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.
;
_computing_data_collection       
'Bruker BIS V6.2.18/2023-03-24 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+48.7051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3014
_refine_ls_number_parameters     144
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.48(10)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
O O 0.0106 0.0060 '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'
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'

_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_
_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
Sb1 Sb 0.333333 0.666667 0.6067(3) 0.01794(14) Uani 1 3 d S T P . .
Te1 Te 0.55633(13) 0.71789(13) 0.44393(3) 0.0194(4) Uani 1 1 d . . . . .
Te2 Te 0.38463(13) 0.49493(12) 0.76980(3) 0.0196(4) Uani 1 1 d . . . . .
F1 F 0.6455(10) 0.6896(10) 0.3638(9) 0.027(3) Uani 1 1 d . U . . .
F2 F 0.6048(10) 0.8507(9) 0.3743(10) 0.025(2) Uani 1 1 d . U . . .
F3 F 0.4482(12) 0.6393(12) 0.3482(9) 0.032(4) Uani 1 1 d . . . . .
F4 F 0.5251(11) 0.5870(10) 0.5124(12) 0.023(2) Uani 1 1 d . U . . .
F5 F 0.6740(12) 0.7978(13) 0.5301(9) 0.027(3) Uani 1 1 d . . . . .
F6 F 0.3671(10) 0.3770(10) 0.8481(9) 0.026(3) Uani 1 1 d . U . . .
F7 F 0.5063(10) 0.5811(12) 0.8438(10) 0.029(3) Uani 1 1 d . U . . .
F8 F 0.4605(13) 0.4533(13) 0.6861(10) 0.030(3) Uani 1 1 d . U . . .
F9 F 0.2572(12) 0.4076(11) 0.7084(12) 0.032(3) Uani 1 1 d . . . . .
F10 F 0.3090(11) 0.5285(14) 0.8624(10) 0.032(3) Uani 1 1 d . U . . .
O1 O 0.4636(16) 0.7470(14) 0.5212(12) 0.023(4) Uani 1 1 d . . . . .
O2 O 0.4166(13) 0.6163(13) 0.6903(12) 0.018(3) Uani 1 1 d . U . . .
C1 C 0.333333 0.666667 0.1333(10) 0.018(3) Uani 1 3 d S T P . .
C2 C 0.4511(7) 0.7460(7) 0.1321(8) 0.0270(18) Uani 1 1 d . . . . .
H2A H 0.469441 0.798832 0.187688 0.041 Uiso 1 1 calc R U . . .
H2B H 0.471027 0.786215 0.067822 0.041 Uiso 1 1 calc R U . . .
H2C H 0.492829 0.706665 0.139927 0.041 Uiso 1 1 calc R U . . .


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
Sb1 O1 1.945(18) 2_665 ?
Sb1 O1 1.945(18) . ?
Sb1 O1 1.945(18) 3_565 ?
Sb1 O2 1.966(17) 2_665 ?
Sb1 O2 1.966(17) 3_565 ?
Sb1 O2 1.966(17) . ?
Te1 F1 1.818(12) . ?
Te1 O1 1.842(16) . ?
Te1 F5 1.842(12) . ?
Te1 F3 1.849(12) . ?
Te1 F2 1.862(12) . ?
Te1 F4 1.878(13) . ?
Te2 F9 1.766(14) . ?
Te2 F7 1.797(13) . ?
Te2 F8 1.813(15) . ?
Te2 F10 1.822(14) . ?
Te2 O2 1.845(16) . ?
Te2 F6 1.850(12) . ?
C1 C2 1.445(9) 3_565 ?
C1 C2 1.445(9) . ?
C1 C2 1.445(9) 2_665 ?

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 Sb1 O1 89.5(8) 2_665 . ?
O1 Sb1 O1 89.5(8) 2_665 3_565 ?
O1 Sb1 O1 89.5(8) . 3_565 ?
O1 Sb1 O2 89.4(7) 2_665 2_665 ?
O1 Sb1 O2 89.9(7) . 2_665 ?
O1 Sb1 O2 178.7(10) 3_565 2_665 ?
O1 Sb1 O2 89.9(7) 2_665 3_565 ?
O1 Sb1 O2 178.7(10) . 3_565 ?
O1 Sb1 O2 89.4(7) 3_565 3_565 ?
O2 Sb1 O2 91.3(7) 2_665 3_565 ?
O1 Sb1 O2 178.7(10) 2_665 . ?
O1 Sb1 O2 89.4(7) . . ?
O1 Sb1 O2 89.8(7) 3_565 . ?
O2 Sb1 O2 91.3(7) 2_665 . ?
O2 Sb1 O2 91.3(7) 3_565 . ?
F1 Te1 O1 178.0(7) . . ?
F1 Te1 F5 89.9(6) . . ?
O1 Te1 F5 91.7(7) . . ?
F1 Te1 F3 84.9(6) . . ?
O1 Te1 F3 93.5(7) . . ?
F5 Te1 F3 174.5(7) . . ?
F1 Te1 F2 88.6(6) . . ?
O1 Te1 F2 90.3(7) . . ?
F5 Te1 F2 86.5(6) . . ?
F3 Te1 F2 91.7(6) . . ?
F1 Te1 F4 85.8(6) . . ?
O1 Te1 F4 95.5(6) . . ?
F5 Te1 F4 89.4(7) . . ?
F3 Te1 F4 91.9(6) . . ?
F2 Te1 F4 173.0(6) . . ?
F9 Te2 F7 174.2(6) . . ?
F9 Te2 F8 92.4(7) . . ?
F7 Te2 F8 92.5(6) . . ?
F9 Te2 F10 88.8(7) . . ?
F7 Te2 F10 86.1(6) . . ?
F8 Te2 F10 174.8(7) . . ?
F9 Te2 O2 93.7(6) . . ?
F7 Te2 O2 89.2(7) . . ?
F8 Te2 O2 91.7(7) . . ?
F10 Te2 O2 93.3(7) . . ?
F9 Te2 F6 90.4(6) . . ?
F7 Te2 F6 87.0(6) . . ?
F8 Te2 F6 84.3(6) . . ?
F10 Te2 F6 90.6(7) . . ?
O2 Te2 F6 174.4(6) . . ?
Te1 O1 Sb1 138.6(10) . . ?
Te2 O2 Sb1 137.0(9) . . ?
C2 C1 C2 119.99(3) 3_565 . ?
C2 C1 C2 119.99(3) 3_565 2_665 ?
C2 C1 C2 119.99(3) . 2_665 ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_LF460B
_database_code_depnum_ccdc_archive 'CCDC 2453013'
loop_
_audit_author_name
_audit_author_address
'Anja Wiesner'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V149 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C4 H6 F34 I O6 Sb Te6'
_chemical_formula_moiety         ?
_chemical_formula_weight         1810.34
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9568(7)
_cell_length_b                   10.0522(6)
_cell_length_c                   10.7376(8)
_cell_angle_alpha                92.260(3)
_cell_angle_beta                 114.527(3)
_cell_angle_gamma                119.573(2)
_cell_volume                     808.81(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.192
_cell_measurement_theta_max      28.302
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.717
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    7.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.525955
_exptl_absorpt_correction_T_max  0.745687
_exptl_absorpt_process_details   
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L., 
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.00
_diffrn_source_current           1.40
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_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_reflns_number            4035
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_theta_min         2.192
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4035
_reflns_number_gt                3846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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.
;
_computing_data_collection       
'Bruker BIS V6.2.18/2023-03-24 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+5.5590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4035
_refine_ls_number_parameters     278
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.99273
_twin_individual_twin_matrix_12  -0.0012
_twin_individual_twin_matrix_13  0.00469
_twin_individual_twin_matrix_21  -0.98382
_twin_individual_twin_matrix_22  0.00128
_twin_individual_twin_matrix_23  -1.01149
_twin_individual_twin_matrix_31  0.07076
_twin_individual_twin_matrix_32  1.0003
_twin_individual_twin_matrix_33  0.96642

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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'

_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_
_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 0.19274(4) 0.09841(4) 0.26658(3) 0.01430(8) Uani 1 1 d . . . . .
Sb1 Sb 0.500000 0.500000 0.500000 0.01068(9) Uani 1 2 d S . P . .
F1 F -0.0204(5) -0.0939(4) 0.1522(4) 0.0256(7) Uani 1 1 d . . . . .
O1 O 0.4087(5) 0.2912(4) 0.3784(4) 0.0147(7) Uani 1 1 d . . . . .
Te2 Te 0.80058(4) 0.41257(4) 0.73275(3) 0.01391(8) Uani 1 1 d . . . . .
F2 F 0.2756(5) 0.0598(4) 0.1560(4) 0.0258(8) Uani 1 1 d . . . . .
O2 O 0.7251(5) 0.5213(5) 0.6190(4) 0.0136(7) Uani 1 1 d . . . . .
Te3 Te 0.31766(4) 0.41894(4) 0.73195(3) 0.01380(8) Uani 1 1 d . . . . .
F3 F 0.2628(5) -0.0079(4) 0.3819(4) 0.0276(8) Uani 1 1 d . . . . .
O3 O 0.4043(5) 0.3904(4) 0.6179(4) 0.0137(7) Uani 1 1 d . . . . .
F4 F 0.0893(4) 0.1218(4) 0.3653(4) 0.0247(7) Uani 1 1 d . . . . .
F5 F 0.1017(5) 0.1880(4) 0.1400(4) 0.0247(7) Uani 1 1 d . . . . .
F6 F 0.8860(5) 0.3137(4) 0.8501(4) 0.0255(7) Uani 1 1 d . . . . .
F7 F 0.7480(5) 0.4618(4) 0.8650(3) 0.0225(7) Uani 1 1 d . . . . .
F8 F 0.5841(4) 0.2212(4) 0.6411(4) 0.0242(7) Uani 1 1 d . . . . .
F9 F 0.8644(5) 0.3588(5) 0.6125(4) 0.0264(8) Uani 1 1 d . . . . .
F10 F 1.0247(4) 0.5988(4) 0.8338(4) 0.0237(7) Uani 1 1 d . . . . .
F11 F 0.2351(5) 0.4407(4) 0.8493(4) 0.0245(7) Uani 1 1 d . . . . .
F12 F 0.2439(6) 0.5361(5) 0.6362(4) 0.0318(9) Uani 1 1 d . . . . .
F13 F 0.0983(5) 0.2346(5) 0.6157(4) 0.0281(8) Uani 1 1 d . . . . .
F14 F 0.3839(5) 0.3003(5) 0.8359(4) 0.0273(8) Uani 1 1 d . . . . .
F15 F 0.5315(5) 0.6026(4) 0.8617(4) 0.0296(8) Uani 1 1 d . . . . .
C2 C 0.310(4) 0.964(4) 0.877(3) 0.028(7) Uani 0.5 1 d . U P A -1
H1A H 0.195586 0.929104 0.871580 0.033 Uiso 0.5 1 calc R U P A -1
H1B H 0.393615 1.081293 0.927053 0.033 Uiso 0.5 1 calc R U P A -1
C1 C 0.282(3) 0.935(3) 0.734(2) 0.045(5) Uani 0.5 1 d . U P A -1
H2 H 0.236473 0.996669 0.681063 0.054 Uiso 0.5 1 calc R U P A -1
C3 C 0.692(3) 1.029(3) 1.101(3) 0.018(5) Uani 0.5 1 d . U P A -1
H3A H 0.765016 0.984497 1.113330 0.022 Uiso 0.5 1 calc R U P A -1
H3B H 0.713432 1.102236 1.042634 0.022 Uiso 0.5 1 calc R U P A -1
C4 C 0.744(2) 1.122(2) 1.256(2) 0.034(4) Uani 0.5 1 d . U P A -1
H4 H 0.871336 1.215466 1.307125 0.041 Uiso 0.5 1 calc R U P A -1
F19 F 0.7178(14) 1.0187(14) 1.3350(10) 0.059(3) Uani 0.5 1 d . U P A -1
I1 I 0.41808(9) 0.84022(8) 1.00046(8) 0.01927(14) Uani 0.5 1 d . . P A -1
F18 F 0.6407(15) 1.1746(14) 1.2371(15) 0.076(4) Uani 0.5 1 d . U P A -1
F17 F 0.4413(19) 0.9816(19) 0.7482(16) 0.084(4) Uani 0.5 1 d . U P A -1
F16 F 0.1735(16) 0.7833(14) 0.6651(10) 0.055(3) Uani 0.5 1 d . U P A -1


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 1.813(4) . ?
Te1 F2 1.827(3) . ?
Te1 F1 1.830(3) . ?
Te1 F5 1.833(3) . ?
Te1 F4 1.835(3) . ?
Te1 O1 1.839(4) . ?
Sb1 O3 1.949(4) . ?
Sb1 O3 1.949(4) 2_666 ?
Sb1 O2 1.957(3) . ?
Sb1 O2 1.957(3) 2_666 ?
Sb1 O1 1.962(3) 2_666 ?
Sb1 O1 1.962(3) . ?
Te2 F8 1.820(3) . ?
Te2 F9 1.825(3) . ?
Te2 F6 1.829(3) . ?
Te2 F7 1.831(3) . ?
Te2 F10 1.835(3) . ?
Te2 O2 1.845(4) . ?
Te3 F12 1.818(4) . ?
Te3 F13 1.823(4) . ?
Te3 F11 1.824(3) . ?
Te3 F15 1.827(4) . ?
Te3 F14 1.837(3) . ?
Te3 O3 1.850(3) . ?
C2 C1 1.43(3) . ?
C2 I1 2.18(3) . ?
C1 F16 1.29(2) . ?
C1 F17 1.35(3) . ?
C3 C4 1.61(3) . ?
C3 I1 2.12(2) . ?
C4 F18 1.32(2) . ?
C4 F19 1.36(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
F3 Te1 F2 90.39(18) . . ?
F3 Te1 F1 88.27(16) . . ?
F2 Te1 F1 88.21(16) . . ?
F3 Te1 F5 174.64(15) . . ?
F2 Te1 F5 89.73(17) . . ?
F1 Te1 F5 86.38(16) . . ?
F3 Te1 F4 90.44(18) . . ?
F2 Te1 F4 174.82(15) . . ?
F1 Te1 F4 86.71(15) . . ?
F5 Te1 F4 88.96(17) . . ?
F3 Te1 O1 91.97(16) . . ?
F2 Te1 O1 90.39(16) . . ?
F1 Te1 O1 178.58(16) . . ?
F5 Te1 O1 93.38(16) . . ?
F4 Te1 O1 94.69(15) . . ?
O3 Sb1 O3 180.0 . 2_666 ?
O3 Sb1 O2 90.93(15) . . ?
O3 Sb1 O2 89.07(15) 2_666 . ?
O3 Sb1 O2 89.07(15) . 2_666 ?
O3 Sb1 O2 90.93(15) 2_666 2_666 ?
O2 Sb1 O2 180.00(15) . 2_666 ?
O3 Sb1 O1 90.80(15) . 2_666 ?
O3 Sb1 O1 89.20(15) 2_666 2_666 ?
O2 Sb1 O1 91.13(15) . 2_666 ?
O2 Sb1 O1 88.87(15) 2_666 2_666 ?
O3 Sb1 O1 89.20(15) . . ?
O3 Sb1 O1 90.80(15) 2_666 . ?
O2 Sb1 O1 88.87(15) . . ?
O2 Sb1 O1 91.13(15) 2_666 . ?
O1 Sb1 O1 180.0 2_666 . ?
Te1 O1 Sb1 137.8(2) . . ?
F8 Te2 F9 90.79(18) . . ?
F8 Te2 F6 87.92(16) . . ?
F9 Te2 F6 88.43(16) . . ?
F8 Te2 F7 90.13(17) . . ?
F9 Te2 F7 175.07(15) . . ?
F6 Te2 F7 86.76(16) . . ?
F8 Te2 F10 176.00(15) . . ?
F9 Te2 F10 89.28(17) . . ?
F6 Te2 F10 88.09(16) . . ?
F7 Te2 F10 89.46(16) . . ?
F8 Te2 O2 94.81(16) . . ?
F9 Te2 O2 91.48(16) . . ?
F6 Te2 O2 177.27(17) . . ?
F7 Te2 O2 93.27(15) . . ?
F10 Te2 O2 89.18(16) . . ?
Te2 O2 Sb1 137.2(2) . . ?
F12 Te3 F13 90.5(2) . . ?
F12 Te3 F11 88.16(16) . . ?
F13 Te3 F11 87.90(16) . . ?
F12 Te3 F15 90.8(2) . . ?
F13 Te3 F15 174.51(15) . . ?
F11 Te3 F15 86.79(16) . . ?
F12 Te3 F14 175.80(15) . . ?
F13 Te3 F14 88.79(19) . . ?
F11 Te3 F14 87.69(16) . . ?
F15 Te3 F14 89.58(19) . . ?
F12 Te3 O3 94.74(16) . . ?
F13 Te3 O3 91.90(16) . . ?
F11 Te3 O3 177.10(16) . . ?
F15 Te3 O3 93.32(16) . . ?
F14 Te3 O3 89.41(16) . . ?
Te3 O3 Sb1 138.5(2) . . ?
C1 C2 I1 113(2) . . ?
F16 C1 F17 107(2) . . ?
F16 C1 C2 110(2) . . ?
F17 C1 C2 105.9(19) . . ?
C4 C3 I1 106.1(15) . . ?
F18 C4 F19 109.6(16) . . ?
F18 C4 C3 109.4(17) . . ?
F19 C4 C3 108.9(17) . . ?
C3 I1 C2 98.1(13) . . ?

####################################################################### 
# 
# 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_LF427
_database_code_depnum_ccdc_archive 'CCDC 2453012'
loop_
_audit_author_name
_audit_author_address
'Anja Wiesner'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V143 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C4 H4 Cl4 F39 O12 S3 Sb Te6'
_chemical_formula_moiety         'F30 O6 Sb Te6, C4 H4 Cl F6, 3(Cl F O2 S)'
_chemical_formula_weight         2110.40
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8884(8)
_cell_length_b                   10.0411(8)
_cell_length_c                   22.687(2)
_cell_angle_alpha                93.500(4)
_cell_angle_beta                 100.671(3)
_cell_angle_gamma                95.798(3)
_cell_volume                     2195.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.746
_cell_measurement_theta_max      26.506
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.193
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.792
_exptl_crystal_size_mid          0.457
_exptl_crystal_size_min          0.402
_exptl_absorpt_coefficient_mu    5.133
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0873
_exptl_absorpt_correction_T_max  1.0
_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_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.00
_diffrn_source_current           1.40
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_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_reflns_number            63088
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10988
_reflns_number_gt                10295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS V6.2.18/2023-03-24 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+4.1358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10988
_refine_ls_number_parameters     625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_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_extinction_coef       .
_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

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'

_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_
_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_
_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) . ?

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) . . ?

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
