#------------------------------------------------------------------------------ #$Date: 2019-11-08 02:11:11 +0200 (Fri, 08 Nov 2019) $ #$Revision: 224686 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/84/7058402.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_7058402 loop_ _publ_author_name 'Chen, Shuai' 'Nie, Jia-Jia' 'Wang, Shuo' 'Li, Qian-Li' 'Zhang, Ru-Fen' 'Li, Yong-Xin' 'Ma, Chun-Lin' _publ_section_title ; Syntheses, characterization, DNA/BSA binding, and in vitro cytostatic activity of fluorobenzenetelluronic triorganotin(iv) esters ; _journal_issue 24 _journal_name_full 'New Journal of Chemistry' _journal_page_first 9516 _journal_paper_doi 10.1039/C9NJ00487D _journal_volume 43 _journal_year 2019 _chemical_formula_sum 'C24 H44 F4 O8 Sn4 Te2' _chemical_formula_weight 1266.55 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2019-05-16 deposited with the CCDC. 2019-05-21 downloaded from the CCDC. ; _cell_angle_alpha 105.314(2) _cell_angle_beta 113.956(3) _cell_angle_gamma 92.5570(10) _cell_formula_units_Z 2 _cell_length_a 12.1270(11) _cell_length_b 13.2661(12) _cell_length_c 13.9876(13) _cell_measurement_reflns_used 2176 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 22.887 _cell_measurement_theta_min 2.671 _cell_volume 1953.8(3) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.961 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0821 _diffrn_reflns_av_unetI/netI 0.1113 _diffrn_reflns_Laue_measured_fraction_full 0.961 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 10088 _diffrn_reflns_point_group_measured_fraction_full 0.961 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.020 _diffrn_reflns_theta_min 2.248 _exptl_absorpt_coefficient_mu 4.046 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.153 _exptl_crystal_description block _exptl_crystal_F_000 1184 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.110 _exptl_transmission_factor_max 0.641 _exptl_transmission_factor_min 0.537 _refine_diff_density_max 1.937 _refine_diff_density_min -1.511 _refine_diff_density_rms 0.289 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.901 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 401 _refine_ls_number_reflns 6794 _refine_ls_number_restraints 398 _refine_ls_restrained_S_all 0.885 _refine_ls_R_factor_all 0.1260 _refine_ls_R_factor_gt 0.0760 _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^)+(0.1173P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1830 _refine_ls_wR_factor_ref 0.2098 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3737 _reflns_number_total 6794 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9nj00487d2.cif _cod_data_source_block 150331c _cod_depositor_comments 'Adding full bibliography for 7058398--7058403.cif.' _cod_database_code 7058402 _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 0.514 _shelx_estimated_absorpt_t_max 0.664 _shelxl_version_number 2014/6 _shelx_res_file ; TITL 150331c in P-1 CELL 0.71073 12.1270 13.2661 13.9876 105.314 113.956 92.557 ZERR 2.00 0.0011 0.0012 0.0013 0.002 0.003 0.001 LATT 1 SFAC C H O Sn Te F UNIT 48 88 16 8 4 8 OMIT -1.00 50.04 L.S. 8 ACTA BOND FMAP 2 PLAN 10 eadp f4 f4' eadp f2 f2' SIMU 0.02 0.04 3.8 $C f1 f2 f3 f4 dfix 1.35 0.01 c3 f2' c17 f4' SIZE 0.19 0.13 0.11 TEMP 25 WGHT 0.117300 FVAR 0.11473 0.63229 0.90817 MOLE 1 TE1 5 0.959955 0.469956 0.377921 11.00000 0.03647 0.04989 = 0.04890 0.01443 0.02113 0.01092 TE2 5 0.472859 0.963538 0.380063 11.00000 0.03788 0.05126 = 0.05437 0.01745 0.02082 0.00934 SN1 4 0.862989 0.698548 0.323465 11.00000 0.04859 0.06450 = 0.06737 0.02334 0.02499 0.02071 SN2 4 0.664663 0.337250 0.194413 11.00000 0.04998 0.06525 = 0.07520 0.01629 0.01952 0.00328 SN3 4 0.359513 0.697209 0.313912 11.00000 0.05797 0.05754 = 0.08125 0.01534 0.03814 0.00336 SN4 4 0.203453 0.994316 0.184450 11.00000 0.05862 0.08431 = 0.07749 0.02347 0.01522 0.02627 F1 6 1.253737 0.342647 0.106291 11.00000 0.10641 0.13359 = 0.12949 0.03502 0.08719 0.04707 PART 1 F2 6 1.052768 0.417301 0.024813 21.00000 0.12589 0.15746 = 0.09888 0.04967 0.08330 0.06490 PART 0 F3 6 0.813460 0.971877 0.150889 11.00000 0.08785 0.12898 = 0.09426 0.02906 0.06430 0.01416 PART 1 F4 6 0.613047 0.829736 0.056123 31.00000 0.11087 0.12750 = 0.10918 -0.02705 0.06998 -0.02838 PART 2 F2' 6 1.325069 0.315920 0.304405 -21.00000 0.12589 0.15746 = 0.09888 0.04967 0.08330 0.06490 F4' 6 0.890705 1.078623 0.336450 -31.00000 0.11087 0.12750 = 0.10918 -0.02705 0.06998 -0.02838 PART 0 O1 3 0.923438 0.323219 0.367603 11.00000 0.04987 0.06275 = 0.06400 0.01099 0.02915 0.00632 AFIX 147 H1 2 0.928115 0.319620 0.426726 11.00000 -1.50000 AFIX 0 O2 3 0.892345 0.506841 0.484148 11.00000 0.03181 0.06457 = 0.04665 0.02236 0.01897 0.00961 O3 3 0.806930 0.454455 0.257008 11.00000 0.03279 0.06100 = 0.04724 0.01128 0.01557 0.00317 O4 3 0.992698 0.615464 0.390567 11.00000 0.04254 0.04426 = 0.05020 0.01912 0.01329 0.00955 O5 3 0.447730 1.105981 0.374291 11.00000 0.05958 0.05168 = 0.06792 0.02445 0.03662 0.02636 AFIX 147 H5 2 0.449153 1.141602 0.432565 11.00000 -1.50000 AFIX 0 O6 3 0.611457 1.021712 0.525642 11.00000 0.04346 0.06453 = 0.05910 0.03042 0.02741 0.01921 O7 3 0.491845 0.823191 0.385363 11.00000 0.05040 0.04045 = 0.06618 0.00657 0.03075 0.00663 O8 3 0.325850 0.906733 0.250028 11.00000 0.04973 0.06350 = 0.05611 0.01567 0.02052 0.01039 C1 1 1.058422 0.425318 0.282536 11.00000 0.07267 0.08577 = 0.06876 0.02992 0.04786 0.03177 C2 1 1.162712 0.385497 0.326644 11.00000 0.07252 0.09465 = 0.07406 0.04089 0.05317 0.04106 AFIX 43 H2 2 1.190976 0.377894 0.396471 11.00000 -1.20000 AFIX 0 C3 1 1.223862 0.357177 0.262246 11.00000 0.08492 0.09289 = 0.08258 0.02572 0.04700 0.03983 PART 1 AFIX 43 H3 2 1.294035 0.327974 0.289839 21.00000 -1.20000 PART 0 AFIX 0 C4 1 1.191220 0.368140 0.168670 11.00000 0.08972 0.10267 = 0.07990 0.02476 0.06500 0.03185 C5 1 1.088232 0.405834 0.125940 11.00000 0.09806 0.09307 = 0.06397 0.04053 0.05253 0.03839 PART 2 AFIX 43 H5A 2 1.062893 0.412282 0.055850 -21.00000 -1.20000 PART 0 AFIX 0 C6 1 1.017760 0.435654 0.181577 11.00000 0.08337 0.09464 = 0.07617 0.03191 0.05714 0.04553 AFIX 43 H6 2 0.945819 0.461570 0.150740 11.00000 -1.20000 AFIX 0 C7 1 0.707838 0.205643 0.102620 11.00000 0.12459 0.07889 = 0.09144 0.01047 0.02685 0.01097 AFIX 137 H7A 2 0.730055 0.225679 0.050839 11.00000 -1.50000 H7B 2 0.637945 0.149680 0.063800 11.00000 -1.50000 H7C 2 0.775241 0.181435 0.151278 11.00000 -1.50000 AFIX 0 C8 1 0.626863 0.323140 0.323769 11.00000 0.06129 0.12788 = 0.09152 0.03943 0.03794 0.01597 AFIX 137 H8A 2 0.669874 0.384305 0.387028 11.00000 -1.50000 H8B 2 0.652958 0.260471 0.341510 11.00000 -1.50000 H8C 2 0.540385 0.318161 0.302214 11.00000 -1.50000 AFIX 0 C9 1 0.536195 0.410731 0.090256 11.00000 0.06368 0.12940 = 0.08037 0.03487 -0.01140 0.02287 AFIX 137 H9A 2 0.562027 0.486301 0.118959 11.00000 -1.50000 H9B 2 0.456978 0.393183 0.087310 11.00000 -1.50000 H9C 2 0.531715 0.385808 0.017583 11.00000 -1.50000 AFIX 0 C10 1 0.711015 0.671478 0.356235 11.00000 0.07728 0.11273 = 0.12100 0.05647 0.06260 0.04850 AFIX 137 H10A 2 0.677908 0.597046 0.327332 11.00000 -1.50000 H10B 2 0.649506 0.710100 0.322031 11.00000 -1.50000 H10C 2 0.736469 0.694968 0.434256 11.00000 -1.50000 AFIX 0 C11 1 0.962086 0.847932 0.415723 11.00000 0.06293 0.07929 = 0.12081 0.03461 0.00873 0.03053 AFIX 137 H11A 2 1.036486 0.855427 0.407350 11.00000 -1.50000 H11B 2 0.981483 0.858446 0.491763 11.00000 -1.50000 H11C 2 0.914633 0.899781 0.391200 11.00000 -1.50000 AFIX 0 C12 1 0.821615 0.657917 0.157369 11.00000 0.09421 0.11631 = 0.06792 0.04683 0.02449 0.03873 AFIX 137 H12A 2 0.896102 0.662961 0.148798 11.00000 -1.50000 H12B 2 0.772175 0.705466 0.125471 11.00000 -1.50000 H12C 2 0.777431 0.586532 0.121012 11.00000 -1.50000 AFIX 0 C13 1 0.586470 0.966520 0.299305 11.00000 0.05537 0.06762 = 0.07375 0.01804 0.04268 0.01203 C14 1 0.560395 0.895491 0.202993 11.00000 0.07149 0.08731 = 0.08016 0.00970 0.04925 0.00154 AFIX 43 H14 2 0.490969 0.843136 0.168443 11.00000 -1.20000 AFIX 0 C15 1 0.639677 0.901781 0.155649 11.00000 0.07343 0.07973 = 0.07879 0.01902 0.04649 -0.00066 PART 2 AFIX 43 H15 2 0.620860 0.853271 0.087304 -31.00000 -1.20000 PART 0 AFIX 0 C16 1 0.741755 0.973758 0.202813 11.00000 0.05975 0.08115 = 0.07729 0.01820 0.04676 0.00037 C17 1 0.770202 1.043754 0.300060 11.00000 0.06469 0.09469 = 0.07963 0.01443 0.04900 0.00137 PART 1 AFIX 43 H17 2 0.839990 1.095468 0.332399 31.00000 -1.20000 PART 0 AFIX 0 C18 1 0.696600 1.040595 0.354252 11.00000 0.06629 0.09172 = 0.07935 0.00882 0.04900 0.00025 AFIX 43 H18 2 0.719407 1.086128 0.424858 11.00000 -1.20000 AFIX 0 C19 1 0.329425 0.641180 0.148597 11.00000 0.09362 0.06325 = 0.10127 0.01744 0.04787 -0.00415 AFIX 137 H19A 2 0.300244 0.694007 0.113403 11.00000 -1.50000 H19B 2 0.269498 0.577328 0.111717 11.00000 -1.50000 H19C 2 0.404787 0.626608 0.145145 11.00000 -1.50000 AFIX 0 C20 1 0.448933 0.601254 0.410344 11.00000 0.10003 0.08201 = 0.11610 0.03535 0.05228 0.01722 AFIX 137 H20A 2 0.514686 0.644964 0.477838 11.00000 -1.50000 H20B 2 0.481217 0.550252 0.370613 11.00000 -1.50000 H20C 2 0.391554 0.564918 0.426425 11.00000 -1.50000 AFIX 0 C21 1 0.201250 0.736754 0.331803 11.00000 0.06907 0.08326 = 0.13749 0.01046 0.07295 -0.00501 AFIX 137 H21A 2 0.197717 0.809948 0.336436 11.00000 -1.50000 H21B 2 0.203909 0.725475 0.397679 11.00000 -1.50000 H21C 2 0.129954 0.692871 0.269455 11.00000 -1.50000 AFIX 0 C22 1 0.286618 1.078916 0.117951 11.00000 0.14067 0.12790 = 0.09494 0.05485 0.03998 0.02558 AFIX 137 H22A 2 0.311599 1.152003 0.162513 11.00000 -1.50000 H22B 2 0.229481 1.073981 0.044533 11.00000 -1.50000 H22C 2 0.357034 1.049685 0.116213 11.00000 -1.50000 AFIX 0 C23 1 0.149252 1.076102 0.308325 11.00000 0.10058 0.12159 = 0.12626 0.02614 0.04935 0.03452 AFIX 137 H23A 2 0.068257 1.043761 0.290980 11.00000 -1.50000 H23B 2 0.149763 1.149139 0.310800 11.00000 -1.50000 H23C 2 0.205492 1.071987 0.378598 11.00000 -1.50000 AFIX 0 C24 1 0.065340 0.864360 0.061415 11.00000 0.09654 0.13066 = 0.12865 0.02815 -0.00088 0.00246 AFIX 137 H24A 2 0.103297 0.809913 0.032689 11.00000 -1.50000 H24B 2 0.011417 0.888495 0.002951 11.00000 -1.50000 H24C 2 0.019308 0.836337 0.093375 11.00000 -1.50000 AFIX 0 HKLF 4 REM 150331c in P-1 REM R1 = 0.0760 for 3737 Fo > 4sig(Fo) and 0.1260 for all 6794 data REM 401 parameters refined using 398 restraints END WGHT 0.1172 0.0000 REM Highest difference peak 1.937, deepest hole -1.511, 1-sigma level 0.289 Q1 1 0.6195 0.2635 0.1485 11.00000 0.05 1.72 Q2 1 0.9801 0.4754 0.4594 11.00000 0.05 1.70 Q3 1 1.0001 0.5516 0.4038 11.00000 0.05 1.63 Q4 1 0.5211 1.0401 0.4257 11.00000 0.05 1.63 Q5 1 0.9174 0.3909 0.3453 11.00000 0.05 1.59 Q6 1 0.4991 0.9477 0.4504 11.00000 0.05 1.58 Q7 1 0.9795 0.4297 0.4338 11.00000 0.05 1.56 Q8 1 0.4234 0.8841 0.3436 11.00000 0.05 1.53 Q9 1 0.3039 0.6224 0.2559 11.00000 0.05 1.49 Q10 1 0.9137 0.7724 0.3595 11.00000 0.05 1.48 ; _shelx_res_checksum 49436 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 0.95995(8) 0.46996(7) 0.37792(8) 0.0442(3) Uani 1 1 d . . . . . Te2 Te 0.47286(8) 0.96354(8) 0.38006(8) 0.0473(3) Uani 1 1 d . . . . . Sn1 Sn 0.86299(10) 0.69855(9) 0.32347(9) 0.0592(3) Uani 1 1 d . . . . . Sn2 Sn 0.66466(11) 0.33725(10) 0.19441(11) 0.0675(4) Uani 1 1 d . . . . . Sn3 Sn 0.35951(11) 0.69721(9) 0.31391(10) 0.0644(4) Uani 1 1 d . . . . . Sn4 Sn 0.20345(12) 0.99432(11) 0.18445(11) 0.0783(4) Uani 1 1 d . . . . . F1 F 1.2537(11) 0.3426(10) 0.1063(10) 0.111(4) Uani 1 1 d . U . . . F2 F 1.0528(18) 0.4173(17) 0.0248(15) 0.112(5) Uani 0.632(16) 1 d . U P A 1 F3 F 0.8135(10) 0.9719(10) 0.1509(9) 0.096(3) Uani 1 1 d . U . . . F4 F 0.6130(13) 0.8297(11) 0.0561(11) 0.123(5) Uani 0.908(19) 1 d . U P B 1 F2' F 1.325(3) 0.316(3) 0.304(2) 0.112(5) Uani 0.368(16) 1 d D . P A 2 F4' F 0.891(4) 1.079(11) 0.336(10) 0.123(5) Uani 0.092(19) 1 d D . P B 2 O1 O 0.9234(10) 0.3232(8) 0.3676(8) 0.059(3) Uani 1 1 d . . . . . H1 H 0.9281 0.3196 0.4267 0.089 Uiso 1 1 calc R U . . . O2 O 0.8923(8) 0.5068(8) 0.4841(7) 0.046(2) Uani 1 1 d . . . . . O3 O 0.8069(8) 0.4545(8) 0.2570(7) 0.049(2) Uani 1 1 d . . . . . O4 O 0.9927(8) 0.6155(7) 0.3906(7) 0.047(2) Uani 1 1 d . . . . . O5 O 0.4477(10) 1.1060(8) 0.3743(8) 0.055(3) Uani 1 1 d . . . . . H5 H 0.4492 1.1416 0.4326 0.082 Uiso 1 1 calc R U . . . O6 O 0.6115(8) 1.0217(8) 0.5256(8) 0.051(2) Uani 1 1 d . . . . . O7 O 0.4918(9) 0.8232(7) 0.3854(8) 0.053(3) Uani 1 1 d . . . . . O8 O 0.3258(9) 0.9067(8) 0.2500(8) 0.058(3) Uani 1 1 d . . . . . C1 C 1.0584(16) 0.4253(14) 0.2825(14) 0.068(4) Uani 1 1 d . U . . . C2 C 1.1627(16) 0.3855(14) 0.3266(15) 0.069(4) Uani 1 1 d . U . . . H2 H 1.1910 0.3779 0.3965 0.083 Uiso 1 1 calc R U . . . C3 C 1.2239(18) 0.3572(16) 0.2622(16) 0.083(4) Uani 1 1 d D U . . . H3 H 1.2940 0.3280 0.2898 0.099 Uiso 0.632(16) 1 calc R U P A 1 C4 C 1.1912(19) 0.3681(16) 0.1687(16) 0.081(4) Uani 1 1 d . U . . . C5 C 1.0882(18) 0.4058(15) 0.1259(15) 0.075(4) Uani 1 1 d . U . . . H5A H 1.0629 0.4123 0.0558 0.090 Uiso 0.368(16) 1 calc R U P A 2 C6 C 1.0178(17) 0.4357(14) 0.1816(15) 0.075(4) Uani 1 1 d . U . . . H6 H 0.9458 0.4616 0.1507 0.090 Uiso 1 1 calc R U . . . C7 C 0.708(2) 0.2056(16) 0.1026(18) 0.109(7) Uani 1 1 d . U . . . H7A H 0.7301 0.2257 0.0508 0.163 Uiso 1 1 calc R U . . . H7B H 0.6379 0.1497 0.0638 0.163 Uiso 1 1 calc R U . . . H7C H 0.7752 0.1814 0.1513 0.163 Uiso 1 1 calc R U . . . C8 C 0.6269(17) 0.3231(17) 0.3238(16) 0.091(6) Uani 1 1 d . U . . . H8A H 0.6699 0.3843 0.3870 0.136 Uiso 1 1 calc R U . . . H8B H 0.6530 0.2605 0.3415 0.136 Uiso 1 1 calc R U . . . H8C H 0.5404 0.3182 0.3022 0.136 Uiso 1 1 calc R U . . . C9 C 0.5362(17) 0.4107(19) 0.0903(17) 0.105(7) Uani 1 1 d . U . . . H9A H 0.5620 0.4863 0.1190 0.158 Uiso 1 1 calc R U . . . H9B H 0.4570 0.3932 0.0873 0.158 Uiso 1 1 calc R U . . . H9C H 0.5317 0.3858 0.0176 0.158 Uiso 1 1 calc R U . . . C10 C 0.7110(17) 0.6715(17) 0.3562(18) 0.091(5) Uani 1 1 d . U . . . H10A H 0.6779 0.5970 0.3273 0.137 Uiso 1 1 calc R U . . . H10B H 0.6495 0.7101 0.3220 0.137 Uiso 1 1 calc R U . . . H10C H 0.7365 0.6950 0.4343 0.137 Uiso 1 1 calc R U . . . C11 C 0.9621(17) 0.8479(15) 0.4157(18) 0.097(7) Uani 1 1 d . U . . . H11A H 1.0365 0.8554 0.4074 0.146 Uiso 1 1 calc R U . . . H11B H 0.9815 0.8584 0.4918 0.146 Uiso 1 1 calc R U . . . H11C H 0.9146 0.8998 0.3912 0.146 Uiso 1 1 calc R U . . . C12 C 0.8216(19) 0.6579(17) 0.1574(14) 0.092(6) Uani 1 1 d . U . . . H12A H 0.8961 0.6630 0.1488 0.138 Uiso 1 1 calc R U . . . H12B H 0.7722 0.7055 0.1255 0.138 Uiso 1 1 calc R U . . . H12C H 0.7774 0.5865 0.1210 0.138 Uiso 1 1 calc R U . . . C13 C 0.5865(15) 0.9665(13) 0.2993(14) 0.061(3) Uani 1 1 d . U . . . C14 C 0.5604(17) 0.8955(16) 0.2030(15) 0.078(4) Uani 1 1 d . U . . . H14 H 0.4910 0.8431 0.1684 0.093 Uiso 1 1 calc R U . . . C15 C 0.6397(17) 0.9018(15) 0.1556(15) 0.074(4) Uani 1 1 d . U . . . H15 H 0.6209 0.8533 0.0873 0.089 Uiso 0.092(19) 1 calc R U P B 2 C16 C 0.7418(16) 0.9738(15) 0.2028(15) 0.069(4) Uani 1 1 d . U . . . C17 C 0.7702(17) 1.0438(16) 0.3001(15) 0.077(4) Uani 1 1 d D U . . . H17 H 0.8400 1.0955 0.3324 0.092 Uiso 0.908(19) 1 calc R U P B 1 C18 C 0.6966(16) 1.0406(15) 0.3543(15) 0.077(4) Uani 1 1 d . U . . . H18 H 0.7194 1.0861 0.4249 0.093 Uiso 1 1 calc R U . . . C19 C 0.3294(18) 0.6412(14) 0.1486(15) 0.086(6) Uani 1 1 d . U . . . H19A H 0.3002 0.6940 0.1134 0.130 Uiso 1 1 calc R U . . . H19B H 0.2695 0.5773 0.1117 0.130 Uiso 1 1 calc R U . . . H19C H 0.4048 0.6266 0.1451 0.130 Uiso 1 1 calc R U . . . C20 C 0.449(2) 0.6013(16) 0.4103(18) 0.096(6) Uani 1 1 d . U . . . H20A H 0.5147 0.6450 0.4778 0.145 Uiso 1 1 calc R U . . . H20B H 0.4812 0.5503 0.3706 0.145 Uiso 1 1 calc R U . . . H20C H 0.3916 0.5649 0.4264 0.145 Uiso 1 1 calc R U . . . C21 C 0.2012(17) 0.7368(15) 0.3318(18) 0.093(6) Uani 1 1 d . U . . . H21A H 0.1977 0.8099 0.3364 0.139 Uiso 1 1 calc R U . . . H21B H 0.2039 0.7255 0.3977 0.139 Uiso 1 1 calc R U . . . H21C H 0.1300 0.6929 0.2695 0.139 Uiso 1 1 calc R U . . . C22 C 0.287(2) 1.079(2) 0.1180(19) 0.121(8) Uani 1 1 d . U . . . H22A H 0.3116 1.1520 0.1625 0.181 Uiso 1 1 calc R U . . . H22B H 0.2295 1.0740 0.0445 0.181 Uiso 1 1 calc R U . . . H22C H 0.3570 1.0497 0.1162 0.181 Uiso 1 1 calc R U . . . C23 C 0.149(2) 1.0761(19) 0.308(2) 0.118(8) Uani 1 1 d . U . . . H23A H 0.0683 1.0438 0.2910 0.177 Uiso 1 1 calc R U . . . H23B H 0.1498 1.1491 0.3108 0.177 Uiso 1 1 calc R U . . . H23C H 0.2055 1.0720 0.3786 0.177 Uiso 1 1 calc R U . . . C24 C 0.065(2) 0.864(2) 0.061(2) 0.139(10) Uani 1 1 d . U . . . H24A H 0.1033 0.8099 0.0327 0.208 Uiso 1 1 calc R U . . . H24B H 0.0114 0.8885 0.0030 0.208 Uiso 1 1 calc R U . . . H24C H 0.0193 0.8363 0.0934 0.208 Uiso 1 1 calc R U . . . 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 0.0365(5) 0.0499(6) 0.0489(6) 0.0144(4) 0.0211(4) 0.0109(4) Te2 0.0379(5) 0.0513(6) 0.0544(6) 0.0175(5) 0.0208(5) 0.0093(4) Sn1 0.0486(7) 0.0645(7) 0.0674(8) 0.0233(6) 0.0250(6) 0.0207(5) Sn2 0.0500(7) 0.0652(8) 0.0752(8) 0.0163(6) 0.0195(6) 0.0033(6) Sn3 0.0580(7) 0.0575(7) 0.0813(9) 0.0153(6) 0.0381(7) 0.0034(6) Sn4 0.0586(8) 0.0843(9) 0.0775(9) 0.0235(7) 0.0152(7) 0.0263(7) F1 0.106(8) 0.134(9) 0.129(8) 0.035(7) 0.087(7) 0.047(7) F2 0.126(10) 0.157(11) 0.099(9) 0.050(9) 0.083(8) 0.065(9) F3 0.088(7) 0.129(8) 0.094(7) 0.029(6) 0.064(6) 0.014(6) F4 0.111(9) 0.127(10) 0.109(9) -0.027(8) 0.070(7) -0.028(8) F2' 0.126(10) 0.157(11) 0.099(9) 0.050(9) 0.083(8) 0.065(9) F4' 0.111(9) 0.127(10) 0.109(9) -0.027(8) 0.070(7) -0.028(8) O1 0.050(6) 0.063(7) 0.064(7) 0.011(5) 0.029(6) 0.006(5) O2 0.032(5) 0.065(6) 0.047(5) 0.022(5) 0.019(4) 0.010(4) O3 0.033(5) 0.061(6) 0.047(6) 0.011(5) 0.016(5) 0.003(4) O4 0.043(5) 0.044(5) 0.050(6) 0.019(5) 0.013(5) 0.010(4) O5 0.060(6) 0.052(6) 0.068(7) 0.024(5) 0.037(6) 0.026(5) O6 0.043(6) 0.065(6) 0.059(6) 0.030(5) 0.027(5) 0.019(5) O7 0.050(6) 0.040(5) 0.066(6) 0.007(5) 0.031(5) 0.007(5) O8 0.050(6) 0.064(7) 0.056(6) 0.016(5) 0.021(5) 0.010(5) C1 0.073(8) 0.086(8) 0.069(7) 0.030(7) 0.048(7) 0.032(7) C2 0.073(7) 0.095(8) 0.074(7) 0.041(7) 0.053(6) 0.041(7) C3 0.085(8) 0.093(8) 0.083(8) 0.026(7) 0.047(7) 0.040(7) C4 0.090(8) 0.103(8) 0.080(8) 0.025(7) 0.065(7) 0.032(7) C5 0.098(8) 0.093(8) 0.064(7) 0.041(6) 0.053(7) 0.038(7) C6 0.083(8) 0.095(8) 0.076(7) 0.032(7) 0.057(7) 0.046(7) C7 0.125(16) 0.079(13) 0.091(14) 0.010(11) 0.027(13) 0.011(12) C8 0.061(11) 0.128(16) 0.092(13) 0.039(12) 0.038(10) 0.016(11) C9 0.064(12) 0.129(16) 0.080(13) 0.035(12) -0.011(10) 0.023(11) C10 0.077(11) 0.113(13) 0.121(14) 0.056(11) 0.063(11) 0.048(10) C11 0.063(11) 0.079(12) 0.121(15) 0.035(11) 0.009(11) 0.031(10) C12 0.094(13) 0.116(14) 0.068(11) 0.047(10) 0.024(10) 0.039(11) C13 0.055(7) 0.068(7) 0.074(7) 0.018(6) 0.043(6) 0.012(6) C14 0.071(7) 0.087(8) 0.080(7) 0.010(7) 0.049(7) 0.002(7) C15 0.073(7) 0.080(8) 0.079(7) 0.019(7) 0.046(7) -0.001(7) C16 0.060(7) 0.081(8) 0.077(7) 0.018(7) 0.047(6) 0.000(6) C17 0.065(7) 0.095(8) 0.080(7) 0.014(7) 0.049(6) 0.001(7) C18 0.066(7) 0.092(8) 0.079(8) 0.009(7) 0.049(6) 0.000(7) C19 0.094(13) 0.063(11) 0.101(13) 0.017(10) 0.048(11) -0.004(10) C20 0.100(13) 0.082(12) 0.116(14) 0.035(11) 0.052(11) 0.017(10) C21 0.069(11) 0.083(12) 0.137(15) 0.010(11) 0.073(12) -0.005(10) C22 0.141(18) 0.128(18) 0.095(15) 0.055(13) 0.040(14) 0.026(15) C23 0.101(15) 0.122(17) 0.126(17) 0.026(14) 0.049(13) 0.035(13) C24 0.097(16) 0.131(19) 0.129(18) 0.028(16) -0.001(14) 0.002(14) 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' Sn Sn -0.6537 1.4246 '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' F F 0.0171 0.0103 '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 O3 Te1 O4 89.9(4) . . O3 Te1 O1 89.8(4) . . O4 Te1 O1 178.1(4) . . O3 Te1 O2 93.2(4) . . O4 Te1 O2 90.3(4) . . O1 Te1 O2 87.9(4) . . O3 Te1 O2 172.3(4) . 2_766 O4 Te1 O2 89.2(4) . 2_766 O1 Te1 O2 90.8(4) . 2_766 O2 Te1 O2 79.2(4) . 2_766 O3 Te1 C1 95.7(6) . . O4 Te1 C1 92.3(6) . . O1 Te1 C1 89.6(6) . . O2 Te1 C1 170.8(6) . . O2 Te1 C1 91.9(6) 2_766 . O3 Te1 Te1 133.1(3) . 2_766 O4 Te1 Te1 89.7(3) . 2_766 O1 Te1 Te1 89.2(3) . 2_766 O2 Te1 Te1 39.9(3) . 2_766 O2 Te1 Te1 39.3(2) 2_766 2_766 C1 Te1 Te1 131.2(5) . 2_766 O8 Te2 O7 89.0(4) . . O8 Te2 O5 89.8(5) . . O7 Te2 O5 178.0(4) . . O8 Te2 O6 92.9(4) . 2_676 O7 Te2 O6 90.6(4) . 2_676 O5 Te2 O6 87.9(4) . 2_676 O8 Te2 O6 172.2(4) . . O7 Te2 O6 90.3(4) . . O5 Te2 O6 90.6(4) . . O6 Te2 O6 79.3(4) 2_676 . O8 Te2 C13 95.6(6) . . O7 Te2 C13 93.1(5) . . O5 Te2 C13 88.6(5) . . O6 Te2 C13 170.8(6) 2_676 . O6 Te2 C13 92.3(5) . . O8 Te2 Te2 132.7(3) . 2_676 O7 Te2 Te2 90.6(3) . 2_676 O5 Te2 Te2 89.1(3) . 2_676 O6 Te2 Te2 39.8(3) 2_676 2_676 O6 Te2 Te2 39.5(3) . 2_676 C13 Te2 Te2 131.7(5) . 2_676 O4 Sn1 C11 97.8(6) . . O4 Sn1 C12 107.1(6) . . C11 Sn1 C12 115.0(9) . . O4 Sn1 C10 110.7(6) . . C11 Sn1 C10 110.7(9) . . C12 Sn1 C10 114.3(9) . . O3 Sn2 C8 107.5(6) . . O3 Sn2 C7 106.5(7) . . C8 Sn2 C7 118.9(9) . . O3 Sn2 C9 96.3(7) . . C8 Sn2 C9 113.3(8) . . C7 Sn2 C9 111.4(9) . . O7 Sn3 C19 106.5(6) . . O7 Sn3 C21 110.7(6) . . C19 Sn3 C21 112.9(8) . . O7 Sn3 C20 98.3(7) . . C19 Sn3 C20 114.6(8) . . C21 Sn3 C20 112.6(9) . . O8 Sn4 C22 104.6(8) . . O8 Sn4 C24 96.5(8) . . C22 Sn4 C24 112.4(10) . . O8 Sn4 C23 107.4(7) . . C22 Sn4 C23 120.6(10) . . C24 Sn4 C23 112.0(10) . . Te1 O2 Te1 100.8(4) . 2_766 Te1 O3 Sn2 127.0(5) . . Te1 O4 Sn1 124.0(5) . . Te2 O6 Te2 100.7(4) 2_676 . Te2 O7 Sn3 126.3(5) . . Te2 O8 Sn4 123.6(5) . . C6 C1 C2 121.6(15) . . C6 C1 Te1 120.4(13) . . C2 C1 Te1 118.0(12) . . C1 C2 C3 116.3(16) . . C4 C3 F2' 119(2) . . C4 C3 C2 124.3(18) . . F2' C3 C2 117(2) . . C3 C4 C5 118.7(17) . . C3 C4 F1 124.2(19) . . C5 C4 F1 117.1(18) . . C4 C5 F2 118.7(17) . . C4 C5 C6 122.6(17) . . F2 C5 C6 118.8(18) . . C1 C6 C5 116.5(17) . . C14 C13 C18 120.3(15) . . C14 C13 Te2 121.1(13) . . C18 C13 Te2 118.4(12) . . C13 C14 C15 117.9(18) . . C16 C15 F4 118.2(16) . . C16 C15 C14 123.4(18) . . F4 C15 C14 118.3(16) . . C17 C16 C15 119.3(16) . . C17 C16 F3 122.0(16) . . C15 C16 F3 118.7(16) . . C16 C17 F4' 103(5) . . C16 C17 C18 120.6(18) . . F4' C17 C18 133(6) . . C17 C18 C13 118.3(17) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Te1 O3 1.892(9) . Te1 O4 1.900(9) . Te1 O1 1.931(10) . Te1 O2 1.939(8) . Te1 O2 1.964(9) 2_766 Te1 C1 2.120(15) . Te1 Te1 3.0069(19) 2_766 Te2 O8 1.891(10) . Te2 O7 1.903(9) . Te2 O5 1.945(9) . Te2 O6 1.949(9) 2_676 Te2 O6 1.960(10) . Te2 C13 2.111(15) . Te2 Te2 3.0103(19) 2_676 Sn1 O4 2.018(9) . Sn1 C11 2.053(19) . Sn1 C12 2.076(17) . Sn1 C10 2.109(17) . Sn2 O3 1.994(9) . Sn2 C8 2.089(18) . Sn2 C7 2.10(2) . Sn2 C9 2.131(18) . Sn3 O7 1.986(9) . Sn3 C19 2.101(18) . Sn3 C21 2.105(17) . Sn3 C20 2.11(2) . Sn4 O8 2.001(10) . Sn4 C22 2.09(2) . Sn4 C24 2.14(2) . Sn4 C23 2.15(2) . F1 C4 1.362(18) . F2 C5 1.35(2) . F3 C16 1.338(17) . F4 C15 1.36(2) . F2' C3 1.340(10) . F4' C17 1.349(10) . O2 Te1 1.964(9) 2_766 O6 Te2 1.949(9) 2_676 C1 C6 1.34(2) . C1 C2 1.36(2) . C2 C3 1.38(2) . C3 C4 1.26(2) . C4 C5 1.33(3) . C5 C6 1.38(2) . C13 C14 1.33(2) . C13 C18 1.41(2) . C14 C15 1.38(2) . C15 C16 1.33(2) . C16 C17 1.32(2) . C17 C18 1.39(2) .