#------------------------------------------------------------------------------ #$Date: 2025-06-20 01:13:27 +0300 (Fri, 20 Jun 2025) $ #$Revision: 300138 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574895.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_1574895 loop_ _publ_author_name 'Fischer, Lukas' 'Lee, Michael H.' 'Wiesner, Anja' 'Muller, Carsten' 'Riedel, Sebastian' _publ_section_title ; On the Synthesis and Structure of Reactive Halonium Ions ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D5SC03756E _journal_year 2025 _chemical_formula_sum 'C4 H6 F34 I O6 Sb Te6' _chemical_formula_weight 1810.34 _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 92.260(3) _cell_angle_beta 114.527(3) _cell_angle_gamma 119.573(2) _cell_formula_units_Z 1 _cell_length_a 9.9568(7) _cell_length_b 10.0522(6) _cell_length_c 10.7376(8) _cell_measurement_reflns_used 9994 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.302 _cell_measurement_theta_min 2.192 _cell_volume 808.81(10) _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 (G. Sheldrick)' _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 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f 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 0.0719 _diffrn_reflns_av_unetI/netI 0.0322 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4035 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.341 _diffrn_reflns_theta_min 2.192 _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 7.333 _exptl_absorpt_correction_T_max 0.745687 _exptl_absorpt_correction_T_min 0.525955 _exptl_absorpt_correction_type multi-scan _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_crystal_colour colourless _exptl_crystal_density_diffrn 3.717 _exptl_crystal_description plate _exptl_crystal_F_000 800 _exptl_crystal_size_max 0.125 _exptl_crystal_size_mid 0.121 _exptl_crystal_size_min 0.051 _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_goodness_of_fit_ref 1.085 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 278 _refine_ls_number_reflns 4035 _refine_ls_number_restraints 48 _refine_ls_restrained_S_all 1.100 _refine_ls_R_factor_all 0.0342 _refine_ls_R_factor_gt 0.0316 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+5.5590P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0668 _refine_ls_wR_factor_ref 0.0685 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3846 _reflns_number_total 4035 _reflns_threshold_expression 'I > 2\s(I)' _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 _cod_data_source_file d5sc03756e2.cif _cod_data_source_block LF460B _cod_database_code 1574895 _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 0.461 _shelx_estimated_absorpt_t_max 0.706 _diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800' _shelx_res_file ; TITL twin_a.res in P-1 hklf5.res created by SHELXL-2018/3 at 15:53:42 on 21-Mar-2025 REM Old TITL twin in P-1 REM SHELXT solution in P-1: R1 0.209, Rweak 0.007, Alpha 0.056 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C4 O16 F24 Sb7 CELL 0.71073 9.9568 10.0522 10.7376 92.260 114.527 119.573 ZERR 1.000 0.0007 0.0006 0.0008 0.003 0.003 0.002 LATT 1 SFAC C H F I O SB TE UNIT 4 6 34 1 6 1 6 TEMP -173.15 SIZE 0.051 0.121 0.125 L.S. 20 BOND LIST 4 FMAP 2 PLAN 5 ISOR 0.005 F16 F17 F18 F19 C1 C2 C3 C4 ACTA WGHT 0.020400 5.559000 BASF 0.17256 FVAR 0.28776 TE1 7 0.192743 0.098415 0.266585 11.00000 0.01203 0.01511 = 0.01178 0.00084 0.00479 0.00626 SB1 6 0.500000 0.500000 0.500000 10.50000 0.00884 0.01353 = 0.00903 0.00261 0.00411 0.00622 F1 3 -0.020359 -0.093875 0.152156 11.00000 0.01866 0.02105 = 0.02059 -0.00254 0.00687 0.00364 O1 5 0.408729 0.291213 0.378416 11.00000 0.01110 0.01287 = 0.01433 -0.00235 0.00447 0.00507 TE2 7 0.800579 0.412574 0.732746 11.00000 0.01139 0.01758 = 0.01223 0.00435 0.00438 0.00903 F2 3 0.275645 0.059804 0.155979 11.00000 0.01962 0.02839 = 0.02367 -0.00433 0.01182 0.00989 O2 5 0.725083 0.521327 0.619019 11.00000 0.01058 0.01953 = 0.01146 0.00448 0.00373 0.01033 TE3 7 0.317661 0.418938 0.731953 11.00000 0.01429 0.01770 = 0.01254 0.00509 0.00840 0.00956 F3 3 0.262775 -0.007935 0.381897 11.00000 0.02621 0.01577 = 0.02521 0.00533 0.00463 0.00856 O3 5 0.404307 0.390412 0.617874 11.00000 0.01621 0.01930 = 0.01017 0.00491 0.00742 0.01211 F4 3 0.089291 0.121794 0.365296 11.00000 0.01691 0.02499 = 0.02513 -0.00148 0.01292 0.00594 F5 3 0.101674 0.187967 0.140021 11.00000 0.02142 0.02552 = 0.01620 0.00351 0.00223 0.01215 F6 3 0.886049 0.313657 0.850068 11.00000 0.02475 0.02999 = 0.02358 0.01214 0.00851 0.01905 F7 3 0.747984 0.461822 0.864993 11.00000 0.02420 0.03725 = 0.01525 0.00992 0.01170 0.02140 F8 3 0.584082 0.221184 0.641100 11.00000 0.01429 0.01669 = 0.02412 0.00515 0.00157 0.00419 F9 3 0.864442 0.358771 0.612485 11.00000 0.03463 0.03818 = 0.02377 0.01119 0.01823 0.02845 F10 3 1.024708 0.598839 0.833788 11.00000 0.01245 0.02335 = 0.02331 0.00581 0.00379 0.00665 F11 3 0.235104 0.440659 0.849296 11.00000 0.02796 0.02986 = 0.02486 0.00935 0.01833 0.01781 F12 3 0.243855 0.536067 0.636205 11.00000 0.05366 0.04611 = 0.04154 0.03211 0.03798 0.04432 F13 3 0.098262 0.234583 0.615722 11.00000 0.01554 0.03188 = 0.02220 -0.00030 0.01073 0.00359 F14 3 0.383868 0.300295 0.835913 11.00000 0.03966 0.04132 = 0.02679 0.02340 0.02436 0.03198 F15 3 0.531454 0.602628 0.861682 11.00000 0.02511 0.02352 = 0.02108 -0.00567 0.01270 0.00157 PART -1 C2 1 0.310178 0.964209 0.876510 10.50000 0.02872 0.02831 = 0.02769 0.00856 0.01144 0.01880 AFIX 23 H1A 2 0.195586 0.929104 0.871580 10.50000 -1.20000 H1B 2 0.393615 1.081293 0.927053 10.50000 -1.20000 AFIX 0 C1 1 0.281519 0.934803 0.733707 10.50000 0.03899 0.04827 = 0.04945 0.02896 0.01935 0.02744 AFIX 13 H2 2 0.236473 0.996669 0.681063 10.50000 -1.20000 AFIX 0 C3 1 0.692337 1.028601 1.101183 10.50000 0.01545 0.01953 = 0.02175 0.00510 0.01031 0.01035 AFIX 23 H3A 2 0.765016 0.984497 1.113330 10.50000 -1.20000 H3B 2 0.713432 1.102236 1.042634 10.50000 -1.20000 AFIX 0 C4 1 0.743560 1.122386 1.255806 10.50000 0.02691 0.03229 = 0.04243 0.00600 0.01809 0.01632 AFIX 13 H4 2 0.871336 1.215466 1.307125 10.50000 -1.20000 AFIX 0 F19 3 0.717793 1.018674 1.335002 10.50000 0.04356 0.06776 = 0.02449 0.00839 0.02018 0.00228 I1 4 0.418081 0.840217 1.000461 10.50000 0.01332 0.01571 = 0.02458 0.00676 0.00702 0.00743 F18 3 0.640712 1.174561 1.237059 10.50000 0.04921 0.05739 = 0.10400 -0.02083 0.02654 0.03241 F17 3 0.441343 0.981566 0.748179 10.50000 0.07344 0.11698 = 0.10569 0.08174 0.06498 0.06174 F16 3 0.173516 0.783269 0.665141 10.50000 0.08296 0.06128 = 0.03287 0.00915 0.02087 0.05502 HKLF 5 REM twin_a.res in P-1 REM wR2 = 0.0685, GooF = S = 1.085, Restrained GooF = 1.100 for all data REM R1 = 0.0316 for 3846 Fo > 4sig(Fo) and 0.0342 for all 4035 data REM 278 parameters refined using 48 restraints END WGHT 0.0204 5.5587 REM Highest difference peak 0.978, deepest hole -1.088, 1-sigma level 0.198 Q1 1 0.2785 0.8784 0.6759 11.00000 0.05 0.98 Q2 1 0.6602 0.4095 0.5480 11.00000 0.05 0.89 Q3 1 0.5057 1.0507 0.8044 11.00000 0.05 0.85 Q4 1 0.4443 0.4012 0.3986 11.00000 0.05 0.82 Q5 1 0.3721 0.8872 0.6962 11.00000 0.05 0.76 ; _shelx_res_checksum 23549 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 0.19274(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_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te1 0.01203(15) 0.01511(16) 0.01178(15) 0.00084(12) 0.00479(12) 0.00626(13) Sb1 0.0088(2) 0.0135(2) 0.00903(18) 0.00261(17) 0.00411(16) 0.00622(18) F1 0.0187(17) 0.0210(17) 0.0206(17) -0.0025(13) 0.0069(14) 0.0036(14) O1 0.0111(16) 0.0129(17) 0.0143(17) -0.0024(14) 0.0045(14) 0.0051(14) Te2 0.01139(15) 0.01758(17) 0.01223(15) 0.00435(12) 0.00438(12) 0.00903(13) F2 0.0196(17) 0.0284(18) 0.0237(17) -0.0043(14) 0.0118(14) 0.0099(15) O2 0.0106(16) 0.0195(18) 0.0115(16) 0.0045(14) 0.0037(14) 0.0103(15) Te3 0.01429(16) 0.01770(17) 0.01254(15) 0.00509(12) 0.00840(13) 0.00956(14) F3 0.0262(18) 0.0158(16) 0.0252(18) 0.0053(14) 0.0046(15) 0.0086(15) O3 0.0162(17) 0.0193(18) 0.0102(16) 0.0049(14) 0.0074(14) 0.0121(16) F4 0.0169(16) 0.0250(17) 0.0251(17) -0.0015(14) 0.0129(14) 0.0059(14) F5 0.0214(17) 0.0255(18) 0.0162(16) 0.0035(13) 0.0022(14) 0.0122(15) F6 0.0247(18) 0.0300(19) 0.0236(17) 0.0121(15) 0.0085(15) 0.0191(16) F7 0.0242(17) 0.037(2) 0.0153(15) 0.0099(14) 0.0117(14) 0.0214(16) F8 0.0143(16) 0.0167(16) 0.0241(17) 0.0051(13) 0.0016(14) 0.0042(13) F9 0.035(2) 0.038(2) 0.0238(17) 0.0112(15) 0.0182(16) 0.0284(18) F10 0.0125(15) 0.0234(17) 0.0233(17) 0.0058(14) 0.0038(13) 0.0066(14) F11 0.0280(18) 0.0299(18) 0.0249(17) 0.0093(14) 0.0183(15) 0.0178(16) F12 0.054(3) 0.046(2) 0.042(2) 0.0321(19) 0.038(2) 0.044(2) F13 0.0155(16) 0.0319(19) 0.0222(17) -0.0003(14) 0.0107(14) 0.0036(15) F14 0.040(2) 0.041(2) 0.0268(18) 0.0234(16) 0.0244(17) 0.0320(19) F15 0.0251(18) 0.0235(18) 0.0211(17) -0.0057(14) 0.0127(15) 0.0016(15) C2 0.029(8) 0.028(8) 0.028(8) 0.009(5) 0.011(5) 0.019(5) C1 0.039(6) 0.048(6) 0.049(6) 0.029(5) 0.019(4) 0.027(5) C3 0.015(6) 0.020(6) 0.022(6) 0.005(4) 0.010(4) 0.010(4) C4 0.027(5) 0.032(5) 0.042(6) 0.006(4) 0.018(4) 0.016(4) F19 0.044(5) 0.068(6) 0.024(4) 0.008(4) 0.020(4) 0.002(4) I1 0.0133(3) 0.0157(3) 0.0246(3) 0.0068(3) 0.0070(3) 0.0074(3) F18 0.049(5) 0.057(6) 0.104(8) -0.021(5) 0.027(5) 0.032(5) F17 0.073(6) 0.117(8) 0.106(8) 0.082(6) 0.065(6) 0.062(6) F16 0.083(6) 0.061(6) 0.033(4) 0.009(4) 0.021(4) 0.055(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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) . . ? 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) . ?