#------------------------------------------------------------------------------ #$Date: 2016-11-25 16:11:30 +0000 (Fri, 25 Nov 2016) $ #$Revision: 188674 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500047.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_3500047 loop_ _publ_author_name 'Lubomir Smrcok' 'Armel Le Bail' 'Miroslav Boca' _publ_requested_journal 'Inorganic Chemistry' _publ_section_abstract ; At least 7 polymorphs in the range 273-763K ; _publ_section_title ; Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT ; _journal_name_full 'Personal communication to COD' _journal_year 2016 _chemical_formula_moiety 'F6 Zr, 2(K)' _chemical_formula_sum 'F6 K2 Zr' _chemical_formula_weight 283.42 _chemical_name_systematic ' ?' _space_group_IT_number 63 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 16 _cell_length_a 6.40840(5) _cell_length_b 20.76974(18) _cell_length_c 19.98880(17) _cell_measurement_temperature 568 _cell_volume 2660.53(4) _computing_molecular_graphics DIAMOND _computing_structure_refinement FULLPROF _computing_structure_solution ESPOIR _diffrn_ambient_temperature 568 _diffrn_measurement_device_type synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.82711 _exptl_absorpt_coefficient_mu 4.427 _exptl_crystal_density_diffrn 2.830 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2112 _exptl_special_details ; Beamline I11 ; _pd_calibration_special_details ' ?' _pd_char_colour white _pd_instr_location ; Diamond Light Source, Didcot, UK ; _pd_meas_2theta_range_inc 0.004 _pd_meas_2theta_range_max 50.00 _pd_meas_2theta_range_min 2.084 _pd_meas_number_of_points 11980 _pd_proc_2theta_range_inc 0.004 _pd_proc_2theta_range_max 50.0000 _pd_proc_2theta_range_min 2.0898 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 2.9215 _pd_proc_ls_prof_wR_expected 1.2114 _pd_proc_ls_prof_wR_factor 4.5210 _pd_proc_ls_special_details ' ?' _pd_proc_wavelength 0.827110 _refine_ls_goodness_of_fit_all 3.73 _refine_ls_number_parameters 177 _refine_ls_number_reflns 859 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 7.6317 _refine_ls_shift/su_max 0.03 _refine_special_details ' ?' _iucr_refine_instructions_details ; Fullprof .pcr file, modified to fit inside 80 columns followed by the .dat file and DFT-optimized coordinates COMM WDICVOL04 solution (Automatic generated PCR file) ! Current global Chi2 (Bragg contrib.) = 14.73 ! Files => DAT-file: 295-2p.dat, PCR-file: 295-2p !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 2 108 2 0 1 1 0 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 -3 10 -1 1 0 2 1 1 !------------------------------------------------------------------------------- ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 0.827110 0.827110 1.00000 40.000 10.0000 0.0000 0.0000 30.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 40 0.01 0.10 0.10 0.10 0.20 2.0840 0.004000 50.0000 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 2.1400 2555.4270 0.00 2.6920 3391.8860 0.00 3.3320 3928.7319 0.00 3.6110 4221.8999 581.00 3.7810 4658.9561 591.00 3.9160 5270.2031 601.00 4.0850 5484.1680 611.00 4.2540 5648.6064 621.00 4.4400 5633.7671 631.00 4.6770 5816.3760 641.00 4.8890 5879.1426 651.00 5.2270 6264.6250 661.00 5.3620 7017.4414 671.00 5.4550 7484.9849 681.00 5.5820 7804.7661 691.00 5.7010 7398.4077 701.00 5.7770 7089.9014 711.00 5.9460 6840.0815 721.00 6.0980 6899.9219 731.00 6.3440 7117.6240 741.00 6.5040 7325.2031 751.00 6.7070 7904.9458 761.00 6.9270 8723.2754 771.00 7.0710 9061.0742 781.00 7.2400 9499.0664 791.00 7.3920 9604.8496 801.00 7.5620 9485.2744 811.00 7.7050 8966.7676 821.00 7.8580 9118.6904 831.00 8.0020 9217.8857 841.00 8.1880 9223.6680 851.00 8.3310 9732.9834 861.00 8.5850 9530.6006 871.00 8.7630 9265.4922 881.00 8.9150 9064.8301 891.00 9.2360 9325.7246 901.00 9.6680 9797.7666 911.00 9.9810 9907.5986 921.00 10.7420 10026.5127 931.00 10.9450 10543.6416 941.00 11.2830 9842.9404 951.00 11.4440 9702.4111 961.00 11.9180 9409.0195 971.00 12.1290 9111.8516 981.00 12.5400 9457.1748 991.00 13.3960 9008.9609 1001.00 13.9960 7546.9111 1011.00 14.5440 7697.8701 1021.00 15.2760 6590.0176 1031.00 15.8040 5869.1650 1041.00 16.4320 5671.0347 1051.00 17.0440 5317.9238 1061.00 17.2920 5361.2109 1071.00 17.9360 5131.5776 1081.00 18.7160 5229.1250 1091.00 19.1560 5157.0244 1101.00 19.9720 5215.8291 1111.00 20.1960 5151.2349 1121.00 20.9840 5570.0122 1131.00 21.7440 5251.7837 1141.00 22.2120 5512.5869 1151.00 22.6480 5665.0444 1161.00 23.2480 5759.6626 1171.00 24.0800 5107.8486 1181.00 24.5840 5038.5283 1191.00 24.9760 5357.3730 1201.00 25.8120 5239.7124 1211.00 26.2080 4852.7402 1221.00 27.2840 4743.0757 1231.00 27.2920 4656.2812 1241.00 28.4280 4551.6636 1251.00 28.9160 4297.2646 1261.00 29.4880 4355.6958 1271.00 30.0560 4310.7017 1281.00 30.7880 4419.7593 1291.00 31.2960 4296.3979 1301.00 32.0920 4236.3369 1311.00 32.6920 4210.2573 1321.00 32.7120 4207.6377 1331.00 33.7040 4093.1138 1341.00 33.8960 4031.4534 1351.00 34.6320 4291.4102 1361.00 35.6040 4282.0889 1371.00 36.0360 4213.0474 1381.00 36.3240 4138.3359 1391.00 37.2480 4254.7241 1401.00 37.9200 4378.5684 1411.00 38.3040 4296.4307 1421.00 39.1520 4310.9893 1431.00 39.8600 4234.7793 1441.00 40.4560 4088.5315 1451.00 41.0640 3946.4622 1461.00 41.6480 3917.6350 1471.00 42.2760 3730.5120 1481.00 42.8280 3682.1108 1491.00 43.1720 3555.5483 1501.00 43.8560 3551.3726 1511.00 44.5640 3444.8647 1521.00 45.2360 3409.6396 1531.00 45.8440 3360.2173 1541.00 46.2440 3361.4495 1551.00 47.0880 3390.0474 1561.00 47.2440 3287.6047 1571.00 47.7480 3326.6355 1581.00 48.7320 3318.6941 1591.00 49.2080 3366.4561 1601.00 49.8400 3333.3760 1611.00 50.6600 3275.1689 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 3.57 50.00 180.00 ! ! 177 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 -0.00578 1691.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 7.63 !------------------------------------------------------------------------------- phase 1: ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 18 0 0 0.0 0.0 1.0 0 0 0 0 0 3557.269 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 4.0000 3.5000 1 C M C M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes ZR1 Zr 0.50000 0.87215 0.03614 3.11607 0.50000 0 0 0 0 0.00 61.00 71.00 341.00 0.00 ZR2 Zr 0.50000 0.30444 0.75000 1.49864 0.25000 0 0 0 0 0.00 51.00 0.00 371.00 0.00 ZR3 Zr 0.50000 0.50297 0.75000 5.48323 0.25000 0 0 0 0 0.00 81.00 0.00 381.00 0.00 K1 K 0.00000 0.77458 0.34735 5.49867 0.50000 0 0 0 0 0.00 91.00 101.00 31.00 0.00 K2 K 0.00000 0.18872 0.05510 5.51937 0.50000 0 0 0 0 0.00 111.00 121.00 391.00 0.00 K3 K 0.50000 0.06757 0.35235 7.44169 0.50000 0 0 0 0 0.00 131.00 141.00 401.00 0.00 K4 K 0.00000 0.00000 0.00000 12.76449 0.25000 0 0 0 0 0.00 0.00 0.00 411.00 0.00 K5 K 0.50000 0.11331 0.75000 9.37971 0.25000 0 0 0 0 0.00 41.00 0.00 421.00 0.00 F1 F 0.30099 0.82593 0.41684 11.25815 1.00000 0 0 0 0 151.00 161.00 171.00 431.00 0.00 F2 F 0.21131 0.58799 0.01800 10.48756 1.00000 0 0 0 0 201.00 211.00 221.00 441.00 0.00 F3 F 0.20068 0.82412 0.82363 4.44339 1.00000 0 0 0 0 231.00 241.00 251.00 21.00 0.00 F4 F 0.29997 0.22608 0.75000 4.97880 0.50000 0 0 0 0 181.00 191.00 0.00 451.00 0.00 F5 F 0.00000 0.56338 0.90625 9.80173 0.50000 0 0 0 0 0.00 261.00 271.00 461.00 0.00 F6 F 0.50000 0.80112 -0.02788 10.48853 0.50000 0 0 0 0 0.00 301.00 311.00 471.00 0.00 F7 F 0.79444 0.49855 0.75000 16.55016 0.50000 0 0 0 0 321.00 331.00 0.00 481.00 0.00 F8 F 0.50000 0.49809 0.65881 11.09255 0.50000 0 0 0 0 0.00 351.00 361.00 491.00 0.00 F9 F 0.50000 0.58991 0.75000 25.39689 0.25000 0 0 0 0 0.00 281.00 0.00 501.00 0.00 F10 F 0.50000 0.40465 0.75000 5.64403 0.25000 0 0 0 0 0.00 291.00 0.00 511.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.62536E-04 0.30487 0.00000 0.00000 0.00000 0.00000 0 11.00000 521.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.008000 0.002056 0.000468 0.000000 0.000000 0.000000 0.000000 0 0.000 541.000 531.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 6.408399 20.769743 19.988796 90.000000 90.000000 90.000000 551.00000 561.00000 571.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.02056 -0.00398 0.00000 0.00000 0.00 0.00 1701.00 1711.00 0.00 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 8.13 !------------------------------------------------------------------------------- phase 2: ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 6 0 0 0.0 0.0 1.0 0 0 0 0 0 566.813 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 4.0000 3.5000 1 P 4/N M M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes ZR Zr 0.25000 0.25000 0.76858 3.54947 0.12500 0 0 0 0 0.00 0.00 1631.00 1771.00 0.00 K1 K 0.25000 0.25000 0.29294 5.54947 0.12500 0 0 0 0 0.00 0.00 1641.00 1771.00 0.00 K2 K 0.75000 0.25000 0.00000 5.54947 0.12500 0 0 0 0 0.00 0.00 0.00 1771.00 0.00 F1 F 0.46213 0.03787 0.78293 6.54947 0.50000 0 0 0 0 1651.00 -1651.00 1661.00 1771.00 0.00 F2 F 0.25000 0.25000 0.58624 6.54947 0.12500 0 0 0 0 0.00 0.00 1671.00 1771.00 0.00 F3 F 0.25000 0.25000 0.98128 6.54947 0.12500 0 0 0 0 0.00 0.00 1681.00 1771.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.36102E-03 0.31895 0.00000 0.00000 0.00000 0.00000 0 1621.00000 1721.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.008000 -0.000148 0.000647 0.000000 0.000000 0.000000 0.000000 0 0.000 1741.000 1731.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 6.328150 6.328150 9.367158 90.000000 90.000000 90.000000 1751.00000 1751.00000 1761.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.02056 -0.00398 0.00000 0.00000 0.00 0.00 1701.00 1711.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 3.570 50.000 1 The .dat file : ! 295C ! ! ! ! ! 2.084000 2619.884800 51.184810 2.088000 2566.750933 50.663112 2.092000 2516.365431 50.163387 2.096000 2642.352000 51.403813 2.100000 2595.141333 50.942530 2.104000 2522.800000 50.227483 2.108000 2593.055215 50.922050 2.112000 2668.662400 51.659098 2.116000 2609.414933 51.082433 2.120000 2511.470933 50.114578 2.124000 2499.356800 49.993568 2.128000 2650.725867 51.485200 2.132000 2699.182400 51.953656 2.136000 2628.413444 51.268055 2.140000 2685.430400 51.821139 2.144000 2673.468800 51.705597 2.148000 2513.030400 50.130135 2.152000 2581.911467 50.812513 2.156000 2624.886400 51.233645 2.160000 2736.287390 52.309534 2.164000 2683.771200 51.805127 2.168000 2632.000000 51.303021 2.172000 2626.364800 51.248071 2.176000 2658.611200 51.561722 2.180000 2763.146133 52.565636 2.184000 2670.723200 51.679040 2.188000 2641.747801 51.397936 2.192000 2566.101333 50.656701 2.196000 2728.298667 52.233118 2.200000 2688.608000 51.851789 2.204000 2751.836800 52.457953 2.208000 2690.354133 51.868624 2.212000 2757.545188 52.512334 2.216000 2655.362133 51.530206 2.220000 2764.384000 52.577410 2.224000 2823.558518 53.137167 2.228000 2745.906133 52.401394 2.232000 2869.294055 53.565792 2.236000 2895.860267 53.813198 2.240000 2854.304985 53.425696 2.244000 2848.040000 53.367031 2.248000 2877.096241 53.638570 2.252000 2815.108267 53.057594 2.256000 2869.135164 53.564309 2.260000 2857.580800 53.456345 2.264000 2880.102400 53.666586 2.268000 3058.832311 55.306711 2.272000 2872.260197 53.593472 2.276000 2869.600000 53.568648 2.280000 2943.736604 54.256213 2.284000 2939.968009 54.221472 2.288000 3074.280992 55.446199 2.292000 3067.669867 55.386550 2.296000 3045.931752 55.189961 2.300000 3078.937350 55.488173 2.304000 3123.130898 55.884979 2.308000 3087.509333 55.565361 2.312000 3045.229006 55.183594 2.316000 2986.667555 54.650412 2.320000 3041.304719 55.148026 2.324000 2998.127966 54.755164 2.328000 2953.468942 54.345827 2.332000 3106.648360 55.737316 2.336000 3037.532915 55.113818 2.340000 2985.992034 54.644231 2.344000 3070.453125 55.411670 2.348000 3034.286236 55.084356 2.352000 2987.407011 54.657177 2.356000 3075.528164 55.457445 2.360000 3094.366468 55.627030 2.364000 3070.992945 55.416540 2.368000 3102.428026 55.699444 2.372000 3099.718011 55.675111 2.376000 3086.778569 55.558785 2.380000 3251.040802 57.017899 2.384000 3203.415160 56.598720 2.388000 3133.813930 55.980478 2.392000 3111.590834 55.781635 2.396000 3155.078670 56.170087 2.400000 3148.345290 56.110118 2.404000 3181.072780 56.401000 2.408000 3204.614994 56.609319 2.412000 3204.349872 56.606977 2.416000 3086.738954 55.558428 2.420000 3054.009098 55.263090 2.424000 3085.134102 55.543983 2.428000 3159.056919 56.205488 2.432000 3224.252853 56.782505 2.436000 3191.634576 56.494554 2.440000 3193.314554 56.509420 2.444000 3267.367141 57.160888 2.448000 3202.583801 56.591376 2.452000 3095.781005 55.639743 2.456000 3177.188216 56.366552 2.460000 3159.248426 56.207192 2.464000 3199.934896 56.567967 2.468000 3230.234481 56.835152 2.472000 3235.900586 56.884977 2.476000 3190.542395 56.484886 2.480000 3240.342090 56.924003 2.484000 3322.462424 57.640805 2.488000 3271.874255 57.200299 2.492000 3281.944732 57.288260 2.496000 3222.075594 56.763330 2.500000 3246.097841 56.974537 2.504000 3279.548382 57.267341 2.508000 3301.178084 57.455879 2.512000 3309.653692 57.529590 2.516000 3324.176608 57.655673 2.520000 3201.030680 56.577652 2.524000 3246.376380 56.976981 2.528000 3220.896069 56.752939 2.532000 3227.619936 56.812146 2.536000 3328.545476 57.693548 2.540000 3355.326989 57.925184 2.544000 3328.996001 57.697452 2.548000 3283.366299 57.300666 2.552000 3307.571496 57.511490 2.556000 3285.848918 57.322325 2.560000 3322.120903 57.637843 2.564000 3334.820640 57.747906 2.568000 3330.215307 57.708018 2.572000 3316.509653 57.589145 2.576000 3353.928541 57.913112 2.580000 3358.564481 57.953123 2.584000 3357.995293 57.948212 2.588000 3377.484814 58.116132 2.592000 3378.720134 58.126759 2.596000 3287.402153 57.335871 2.600000 3419.994952 58.480723 2.604000 3404.452026 58.347682 2.608000 3404.991513 58.352305 2.612000 3381.827122 58.153479 2.616000 3423.588061 58.511435 2.620000 3338.609305 57.780700 2.624000 3393.673786 58.255247 2.628000 3459.521934 58.817701 2.632000 3347.730735 57.859578 2.636000 3379.448827 58.133027 2.640000 3380.030419 58.138029 2.644000 3435.632069 58.614265 2.648000 3405.702848 58.358400 2.652000 3476.325726 58.960374 2.656000 3453.185841 58.763814 2.660000 3440.878962 58.659006 2.664000 3434.649036 58.605879 2.668000 3431.828177 58.581808 2.672000 3470.686034 58.912529 2.676000 3389.066187 58.215687 2.680000 3437.241024 58.627988 2.684000 3419.191353 58.473852 2.688000 3442.943193 58.676598 2.692000 3493.255064 59.103765 2.696000 3504.187322 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53.928000 3362.494237 57.987018 53.932000 3437.783604 58.632616 53.936000 3402.178866 58.328200 53.940000 3394.953953 58.266233 53.944000 3455.435318 58.782951 53.948000 3469.978174 58.906521 53.952000 3377.910317 58.119793 53.956000 3441.807293 58.666918 53.960000 3420.895196 58.488419 53.964000 3421.740751 58.495647 53.968000 3485.371307 59.037033 53.972000 3425.976025 58.531838 53.976000 3344.085441 57.828068 53.980000 3371.254991 58.062509 53.984000 3416.833499 58.453687 53.988000 3425.741017 58.529830 53.992000 3433.767634 58.598359 53.996000 3373.009589 58.077617 54.000000 3404.715731 58.349942 DFT-optimized coordinates : data_ortho #K2ZrF6 orthorhombic Cmcm #Feb 11,2014 #pbe0,600,accu,1e-7,2e-2,4k #fixed lattice parameters #E=-.10727430E+04 loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 6.4084 _cell_length_b 20.7697 _cell_length_c 19.9888 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z zr1 zr .499996 .871243 .032817 zr2 zr .499996 .128757 .532818 zr3 zr .500003 .871243 .467183 zr4 zr .500003 .128757 .967182 zr5 zr .999997 .371243 .032817 zr6 zr .999996 .628757 .532817 zr7 zr .000003 .371243 .467183 zr8 zr .000004 .628757 .967182 zr9 zr .500000 .306290 .750000 zr10 zr .500000 .693710 .250000 zr11 zr 1.000000 .806290 .750000 zr12 zr .000000 .193709 .250000 zr13 zr .500000 .510359 .750000 zr14 zr .500000 .489641 .250000 zr15 zr 1.000000 .010359 .750000 zr16 zr .000000 .989641 .250000 f1 f .279660 .821954 .418692 f2 f .720363 .178045 .918700 f3 f .720340 .821954 .081308 f4 f .279636 .178045 .581300 f5 f .720340 .178046 .581308 f6 f .279636 .821955 .081300 f7 f .279660 .178046 .918692 f8 f .720364 .821955 .418700 f9 f .779659 .321954 .418692 f10 f .220364 .678045 .918700 f11 f .220341 .321954 .081308 f12 f .779636 .678045 .581300 f13 f .220340 .678046 .581308 f14 f .779637 .321955 .081300 f15 f .779660 .678046 .918692 f16 f .220364 .321955 .418700 f17 f .221497 .588529 .026547 f18 f .778510 .411471 .526546 f19 f .778503 .588529 .473453 f20 f .221491 .411471 .973454 f21 f .778503 .411471 .973454 f22 f .221491 .588529 .473454 f23 f .221497 .411470 .526547 f24 f .778509 .588529 .026546 f25 f .721497 .088529 .026547 f26 f .278509 .911470 .526546 f27 f .278503 .088529 .473453 f28 f .721490 .911471 .973454 f29 f .278503 .911471 .973453 f30 f .721491 .088529 .473454 f31 f .721497 .911470 .526547 f32 f .278509 .088529 .026546 f33 f .208029 .827473 .825239 f34 f .791973 .172527 .325239 f35 f .791971 .827473 .674761 f36 f .208028 .172527 .174761 f37 f .791972 .172527 .174761 f38 f .208027 .827473 .674761 f39 f .208029 .172526 .325239 f40 f .791972 .827473 .825239 f41 f .708029 .327474 .825239 f42 f .291973 .672527 .325239 f43 f .291971 .327474 .674761 f44 f .708028 .672527 .174761 f45 f .291971 .672527 .174761 f46 f .708028 .327473 .674761 f47 f .708029 .672527 .325239 f48 f .291973 .327473 .825239 f49 f .306286 .227075 .749999 f50 f .693714 .772925 .250001 f51 f .693714 .227075 .750001 f52 f .306285 .772925 .249999 f53 f .806286 .727075 .749999 f54 f .193715 .272925 .250001 f55 f .193714 .727075 .750001 f56 f .806286 .272925 .249999 f57 f .000006 .557327 .900901 f58 f .000006 .442673 .400901 f59 f .999994 .557327 .599099 f60 f .999995 .442673 .099100 f61 f .500005 .057327 .900901 f62 f .500006 .942673 .400901 f63 f .499994 .057327 .599099 f64 f .499994 .942673 .099100 f65 f .500007 .797023 .966447 f66 f .500006 .202977 .466447 f67 f .499994 .797023 .533553 f68 f .499993 .202977 .033553 f69 f .000007 .297023 .966447 f70 f .000007 .702977 .466447 f71 f .999993 .297023 .533553 f72 f .999993 .702977 .033553 f73 f .808642 .500771 .749995 f74 f .191358 .499229 .250005 f75 f .191358 .500771 .750005 f76 f .808642 .499229 .249995 f77 f .308642 .000771 .749995 f78 f .691358 .999229 .250004 f79 f .691357 .000771 .750005 f80 f .308643 .999229 .249995 f81 f .499981 .506583 .649835 f82 f .499981 .493417 .149834 f83 f .500019 .506584 .850166 f84 f .500019 .493417 .350165 f85 f .999981 .006583 .649835 f86 f .999982 .993416 .149834 f87 f .000018 .006584 .850165 f88 f .000018 .993417 .350165 f89 f .500000 .606436 .750000 f90 f .500000 .393564 .250001 f91 f 1.000000 .106436 .749999 f92 f .000001 .893564 .250000 f93 f .500000 .410358 .750000 f94 f .500000 .589642 .250000 f95 f .000000 .910358 .750000 f96 f 1.000000 .089642 .250000 k1 k .000001 .768281 .342591 k2 k .000001 .231719 .842591 k3 k .999999 .768281 .157408 k4 k .999999 .231719 .657409 k5 k .500001 .268281 .342591 k6 k .500001 .731719 .842591 k7 k .499999 .268281 .157408 k8 k .499999 .731718 .657409 k9 k .000004 .189865 .055263 k10 k .000002 .810134 .555263 k11 k .999998 .189865 .444737 k12 k .999996 .810135 .944737 k13 k .500004 .689865 .055263 k14 k .500004 .310135 .555263 k15 k .499996 .689865 .444737 k16 k .499997 .310135 .944737 k17 k .499984 .067269 .352392 k18 k .499983 .932731 .852392 k19 k .500017 .067269 .147608 k20 k .500016 .932731 .647608 k21 k .999983 .567270 .352392 k22 k .999984 .432731 .852392 k23 k .000017 .567270 .147608 k24 k .000017 .432731 .647608 k25 k 1.000000 .000000 .000000 k26 k 1.000000 .000000 .500000 k27 k .500000 .500000 .000000 k28 k .500000 .500000 .500000 k29 k .500000 .115208 .750000 k30 k .500000 .884792 .250000 k31 k 1.000000 .615208 .750000 k32 k 1.000000 .384793 .250000 ; _cod_data_source_file K2ZrF6-form-VI-568K.cif _cod_data_source_block K2ZrF6-form-VI-568K _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas ; _cod_database_code 3500047 _pd_proc_ls_prof_cr_factor 15.2393 _pd_proc_ls_prof_cwr_factor 13.8635 _pd_proc_ls_prof_cwr_expected 3.7146 _pd_proc_ls_prof_chi2 13.9291 _pd_proc_ls_prof_echi2 14.6733 loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,-z -x,y,-z+1/2 -x,-y,z+1/2 -x,-y,-z -x,y,z x,-y,z+1/2 x,y,-z+1/2 x+1/2,y+1/2,z x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,z+1/2 -x+1/2,-y+1/2,-z -x+1/2,y+1/2,z x+1/2,-y+1/2,z+1/2 x+1/2,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol ZR1 0.50000 0.87215(10) 0.03614(10) 0.0395(8) 1.00000 Uiso Zr ZR2 0.50000 0.30444(12) 0.75000 0.0190(10) 1.00000 Uiso Zr ZR3 0.50000 0.50297(16) 0.75000 0.0694(13) 1.00000 Uiso Zr K1 0.00000 0.7746(2) 0.3473(2) 0.0696(19) 1.00000 Uiso K K2 0.00000 0.1887(2) 0.0551(2) 0.070(2) 1.00000 Uiso K K3 0.50000 0.0676(2) 0.3523(2) 0.094(2) 1.00000 Uiso K K4 0.00000 0.00000 0.00000 0.162(4) 1.00000 Uiso K K5 0.50000 0.1133(3) 0.75000 0.119(3) 1.00000 Uiso K F1 0.3010(13) 0.8259(4) 0.4168(4) 0.143(4) 1.00000 Uiso F F2 0.2113(10) 0.5880(3) 0.0180(4) 0.133(4) 1.00000 Uiso F F3 0.2007(8) 0.8241(3) 0.8236(3) 0.056(3) 1.00000 Uiso F F4 0.3000(14) 0.2261(4) 0.75000 0.063(4) 1.00000 Uiso F F5 0.00000 0.5634(6) 0.9063(5) 0.124(5) 1.00000 Uiso F F6 0.50000 0.8011(5) -0.0279(6) 0.133(5) 1.00000 Uiso F F7 0.7944(18) 0.4986(6) 0.75000 0.210(7) 1.00000 Uiso F F8 0.50000 0.4981(5) 0.6588(6) 0.140(6) 1.00000 Uiso F F9 0.50000 0.5899(11) 0.75000 0.322(14) 1.00000 Uiso F F10 0.50000 0.4047(6) 0.75000 0.071(5) 1.00000 Uiso F loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source F 3.63220 5.27756 3.51057 14.73530 1.26064 0.44226 0.94071 47.34370 0.65340 0.02400 0.01000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 Zr 18.16680 1.21480 10.05620 10.14830 1.01118 21.60540 -2.64790 -0.10276 9.41454 -1.44700 0.74000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 K 7.95780 12.63310 7.49170 0.76740 6.35900 -0.00200 1.19150 31.91280 -4.99780 0.24600 0.33500 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 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 F1 ZR1 F1 87.0(6) 3_655 8_555 F1 ZR1 F2 91.4(6) 3_655 10_565 F1 ZR1 F2 174.0(7) 3_655 13_565 F1 ZR1 F5 93.6(8) 3_655 10_566 F1 ZR1 F6 86.6(7) 3_655 1_555 F1 ZR1 F2 174.0(7) 8_555 10_565 F1 ZR1 F2 91.4(6) 8_555 13_565 F1 ZR1 F5 93.6(8) 8_555 10_566 F1 ZR1 F6 86.6(7) 8_555 1_555 F2 ZR1 F2 89.6(5) 10_565 13_565 F2 ZR1 F5 92.3(7) 10_565 10_566 F2 ZR1 F6 87.5(6) 10_565 1_555 F2 ZR1 F5 92.3(7) 13_565 10_566 F2 ZR1 F6 87.5(6) 13_565 1_555 F5 ZR1 F6 179.7(11) 10_566 1_555 F3 ZR2 F3 156.4(5) 9_545 11_546 F3 ZR2 F3 80.2(4) 9_545 14_545 F3 ZR2 F3 94.9(4) 9_545 16_546 F3 ZR2 F4 124.0(6) 9_545 1_555 F3 ZR2 F4 76.2(4) 9_545 3_656 F3 ZR2 F10 78.2(5) 9_545 1_555 F3 ZR2 F3 94.9(4) 11_546 14_545 F3 ZR2 F3 80.2(4) 11_546 16_546 F3 ZR2 F4 76.2(4) 11_546 1_555 F3 ZR2 F4 124.0(6) 11_546 3_656 F3 ZR2 F10 78.2(5) 11_546 1_555 F3 ZR2 F3 156.4(5) 14_545 16_546 F3 ZR2 F4 76.2(4) 14_545 1_555 F3 ZR2 F4 124.0(6) 14_545 3_656 F3 ZR2 F10 78.2(5) 14_545 1_555 F3 ZR2 F4 124.0(6) 16_546 1_555 F3 ZR2 F4 76.2(4) 16_546 3_656 F3 ZR2 F10 78.2(5) 16_546 1_555 F4 ZR2 F4 76.5(6) 1_555 3_656 F4 ZR2 F10 141.8(2) 1_555 1_555 F4 ZR2 F10 141.8(2) 3_656 1_555 F7 ZR3 F7 174.5(11) 1_555 3_656 F7 ZR3 F8 89.85(3) 1_555 1_555 F7 ZR3 F8 89.85(3) 1_555 3_656 F7 ZR3 F9 92.8(4) 1_555 1_555 F7 ZR3 F10 87.2(8) 1_555 1_555 F7 ZR3 F8 89.85(3) 3_656 1_555 F7 ZR3 F8 89.85(3) 3_656 3_656 F7 ZR3 F9 92.8(12) 3_656 1_555 F7 ZR3 F10 87.2(8) 3_656 1_555 F8 ZR3 F8 173.6(12) 1_555 3_656 F8 ZR3 F9 93.2(3) 1_555 1_555 F8 ZR3 F10 86.8(3) 1_555 1_555 F8 ZR3 F9 93.2(3) 3_656 1_555 F8 ZR3 F10 86.8(3) 3_656 1_555 F9 ZR3 F10 180.0(18) 1_555 1_555 F1 K1 F1 95.5(5) 1_555 6_555 F1 K1 F3 83.4(4) 1_555 12_564 F1 K1 F3 151.9(5) 1_555 15_464 F1 K1 F4 82.0(3) 1_555 2_566 F1 K1 F4 154.4(5) 1_555 4_564 F1 K1 F6 76.5(4) 1_555 12_565 F1 K1 F9 88.1(5) 1_555 10_466 F1 K1 F3 151.9(5) 6_555 12_564 F1 K1 F3 83.4(4) 6_555 15_464 F1 K1 F4 154.4(5) 6_555 2_566 F1 K1 F4 82.0(3) 6_555 4_564 F1 K1 F6 76.5(4) 6_555 12_565 F1 K1 F9 88.1(5) 6_555 10_466 F3 K1 F3 84.7(3) 12_564 15_464 F3 K1 F4 53.4(3) 12_564 2_566 F3 K1 F4 110.6(4) 12_564 4_564 F3 K1 F6 75.9(4) 12_564 12_565 F3 K1 F9 119.9(8) 12_564 10_466 F3 K1 F4 110.6(4) 15_464 2_566 F3 K1 F4 53.4(3) 15_464 4_564 F3 K1 F6 75.9(4) 15_464 12_565 F3 K1 F9 119.9(8) 15_464 10_466 F4 K1 F4 89.3(4) 2_566 4_564 F4 K1 F6 126.8(5) 2_566 12_565 F4 K1 F9 66.4(6) 2_566 10_466 F4 K1 F6 126.8(5) 4_564 12_565 F4 K1 F9 66.4(6) 4_564 10_466 F6 K1 F9 156.9(8) 12_565 10_466 F1 K2 F1 69.5(3) 4_564 7_564 F1 K2 F1 117.0(4) 4_564 11_545 F1 K2 F1 89.8(4) 4_564 16_445 F1 K2 F2 50.2(3) 4_564 9_445 F1 K2 F2 95.2(4) 4_564 14_545 F1 K2 F3 167.3(4) 4_564 2_566 F1 K2 F3 116.3(4) 4_564 5_566 F1 K2 F6 46.3(2) 4_564 2_465 F1 K2 F6 115.5(3) 4_564 2_565 F1 K2 F6 66.4(4) 4_564 9_445 F1 K2 F1 89.8(4) 7_564 11_545 F1 K2 F1 117.0(4) 7_564 16_445 F1 K2 F2 95.2(4) 7_564 9_445 F1 K2 F2 50.2(3) 7_564 14_545 F1 K2 F3 116.3(4) 7_564 2_566 F1 K2 F3 167.3(4) 7_564 5_566 F1 K2 F6 115.5(3) 7_564 2_465 F1 K2 F6 46.3(2) 7_564 2_565 F1 K2 F6 66.4(4) 7_564 9_445 F1 K2 F1 47.4(3) 11_545 16_445 F1 K2 F2 162.4(4) 11_545 9_445 F1 K2 F2 116.0(4) 11_545 14_545 F1 K2 F3 75.1(3) 11_545 2_566 F1 K2 F3 96.8(4) 11_545 5_566 F1 K2 F6 111.5(3) 11_545 2_465 F1 K2 F6 64.9(3) 11_545 2_565 F1 K2 F6 51.0(4) 11_545 9_445 F1 K2 F2 116.0(4) 16_445 9_445 F1 K2 F2 162.4(4) 16_445 14_545 F1 K2 F3 96.8(4) 16_445 2_566 F1 K2 F3 75.1(3) 16_445 5_566 F1 K2 F6 64.9(3) 16_445 2_465 F1 K2 F6 111.5(3) 16_445 2_565 F1 K2 F6 51.0(4) 16_445 9_445 F2 K2 F2 79.6(3) 9_445 14_545 F2 K2 F3 117.0(4) 9_445 2_566 F2 K2 F3 81.8(3) 9_445 5_566 F2 K2 F6 51.3(2) 9_445 2_465 F2 K2 F6 129.4(3) 9_445 2_565 F2 K2 F6 116.2(5) 9_445 9_445 F2 K2 F3 81.8(3) 14_545 2_566 F2 K2 F3 117.0(4) 14_545 5_566 F2 K2 F6 129.4(3) 14_545 2_465 F2 K2 F6 51.3(2) 14_545 2_565 F2 K2 F6 116.2(5) 14_545 9_445 F3 K2 F3 55.6(2) 2_566 5_566 F3 K2 F6 127.7(3) 2_566 2_465 F3 K2 F6 72.2(3) 2_566 2_565 F3 K2 F6 126.0(5) 2_566 9_445 F3 K2 F6 72.2(3) 5_566 2_465 F3 K2 F6 127.7(3) 5_566 2_565 F3 K2 F6 126.0(5) 5_566 9_445 F6 K2 F6 159.36(6) 2_465 2_565 F6 K2 F6 81.4(3) 2_465 9_445 F6 K2 F6 81.4(3) 2_565 9_445 F2 K3 F2 54.5(3) 11_545 16_545 F2 K3 F3 110.6(4) 11_545 4_664 F2 K3 F3 76.6(3) 11_545 7_564 F2 K3 F5 79.0(4) 11_545 12_554 F2 K3 F7 119.8(4) 11_545 10_456 F2 K3 F7 158.2(5) 11_545 12_654 F2 K3 F8 72.0(3) 11_545 10_456 F2 K3 F8 122.2(4) 11_545 10_556 F2 K3 F3 76.6(3) 16_545 4_664 F2 K3 F3 110.6(4) 16_545 7_564 F2 K3 F5 79.0(4) 16_545 12_554 F2 K3 F7 158.2(5) 16_545 10_456 F2 K3 F7 119.8(4) 16_545 12_654 F2 K3 F8 122.2(4) 16_545 10_456 F2 K3 F8 72.0(3) 16_545 10_556 F3 K3 F3 79.1(3) 4_664 7_564 F3 K3 F5 139.9(5) 4_664 12_554 F3 K3 F7 121.9(5) 4_664 10_456 F3 K3 F7 85.9(4) 4_664 12_654 F3 K3 F8 149.9(3) 4_664 10_456 F3 K3 F8 72.3(3) 4_664 10_556 F3 K3 F5 139.9(5) 7_564 12_554 F3 K3 F7 85.9(4) 7_564 10_456 F3 K3 F7 121.9(5) 7_564 12_654 F3 K3 F8 72.3(3) 7_564 10_456 F3 K3 F8 149.9(3) 7_564 10_556 F5 K3 F7 79.2(4) 12_554 10_456 F5 K3 F7 79.2(4) 12_554 12_654 F5 K3 F8 70.1(3) 12_554 10_456 F5 K3 F8 70.1(3) 12_554 10_556 F7 K3 F7 56.3(4) 10_456 12_654 F7 K3 F8 47.8(3) 10_456 10_456 F7 K3 F8 101.2(4) 10_456 10_556 F7 K3 F8 101.2(4) 12_654 10_456 F7 K3 F8 47.8(3) 12_654 10_556 F8 K3 F8 133.32(10) 10_456 10_556 F2 K4 F2 90.4(3) 9_445 10_455 F2 K4 F2 180.0(4) 9_445 13_555 F2 K4 F2 89.6(3) 9_445 14_545 F2 K4 F8 98.4(5) 9_445 11_545 F2 K4 F8 81.6(4) 9_445 12_554 F2 K4 F2 89.6(3) 10_455 13_555 F2 K4 F2 180.0(4) 10_455 14_545 F2 K4 F8 81.6(4) 10_455 11_545 F2 K4 F8 98.4(5) 10_455 12_554 F2 K4 F2 90.4(3) 13_555 14_545 F2 K4 F8 81.6(4) 13_555 11_545 F2 K4 F8 98.4(5) 13_555 12_554 F2 K4 F8 98.4(5) 14_545 11_545 F2 K4 F8 81.6(4) 14_545 12_554 F8 K4 F8 180.0(7) 11_545 12_554 F4 K5 F4 57.4(4) 1_555 3_656 F4 K5 F5 106.0(5) 1_555 9_545 F4 K5 F5 106.0(5) 1_555 11_546 F4 K5 F7 122.4(7) 1_555 9_445 F4 K5 F7 179.7(7) 1_555 11_646 F4 K5 F9 69.9(5) 1_555 9_445 F4 K5 F9 127.3(6) 1_555 9_545 F4 K5 F5 106.0(5) 3_656 9_545 F4 K5 F5 106.0(5) 3_656 11_546 F4 K5 F7 179.7(7) 3_656 9_445 F4 K5 F7 122.4(7) 3_656 11_646 F4 K5 F9 127.3(6) 3_656 9_445 F4 K5 F9 69.9(5) 3_656 9_545 F5 K5 F5 143.3(5) 9_545 11_546 F5 K5 F7 74.0(4) 9_545 9_445 F5 K5 F7 74.0(4) 9_545 11_646 F5 K5 F9 87.3(3) 9_545 9_445 F5 K5 F9 87.3(3) 9_545 9_545 F5 K5 F7 74.0(4) 11_546 9_445 F5 K5 F7 74.0(4) 11_546 11_646 F5 K5 F9 87.3(3) 11_546 9_445 F5 K5 F9 87.3(3) 11_546 9_545 F7 K5 F7 57.9(5) 9_445 11_646 F7 K5 F9 52.4(5) 9_445 9_445 F7 K5 F9 110.3(5) 9_445 9_545 F7 K5 F9 110.3(5) 11_646 9_445 F7 K5 F9 52.4(5) 11_646 9_545 F9 K5 F9 162.75(9) 9_445 9_545 ZR1 F1 K1 172.9(4) 3_655 1_555 ZR1 F1 K2 91.4(3) 3_655 4_565 ZR1 F1 K2 95.7(4) 3_655 11_555 ZR1 F1 F1 46.5(4) 3_655 6_655 ZR1 F1 F2 45.3(4) 3_655 12_565 ZR1 F1 F6 48.3(5) 3_655 3_655 ZR1 F1 F6 128.2(5) 3_655 12_565 K1 F1 K2 88.7(3) 1_555 4_565 K1 F1 K2 91.4(3) 1_555 11_555 K1 F1 F1 137.8(5) 1_555 6_655 K1 F1 F2 130.4(4) 1_555 12_565 K1 F1 F5 132.2(5) 1_555 12_564 K1 F1 F6 137.2(5) 1_555 3_655 K1 F1 F6 56.2(4) 1_555 12_565 K2 F1 K2 90.2(2) 4_565 11_555 K2 F1 F1 124.7(4) 4_565 6_655 K2 F1 F2 55.3(3) 4_565 12_565 K2 F1 F5 114.8(4) 4_565 12_564 K2 F1 F6 64.3(3) 4_565 3_655 K2 F1 F6 49.5(3) 4_565 12_565 K2 F1 F1 66.3(4) 11_555 6_655 K2 F1 F2 118.3(4) 11_555 12_565 K2 F1 F5 127.1(6) 11_555 12_564 K2 F1 F6 58.4(4) 11_555 3_655 K2 F1 F6 58.7(3) 11_555 12_565 F1 F1 F2 91.7(5) 6_655 12_565 F1 F1 F5 61.1(5) 6_655 12_564 F1 F1 F6 60.8(5) 6_655 3_655 F1 F1 F6 124.0(5) 6_655 12_565 F2 F1 F5 59.8(5) 12_565 12_564 F2 F1 F6 60.5(4) 12_565 3_655 F2 F1 F6 104.5(5) 12_565 12_565 F5 F1 F6 90.2(6) 12_564 3_655 F5 F1 F6 164.2(6) 12_564 12_565 F6 F1 F6 81.4(4) 3_655 12_565 ZR1 F2 K2 106.5(3) 10_465 9_555 ZR1 F2 K3 103.5(3) 10_465 11_555 ZR1 F2 K4 136.0(3) 10_465 9_555 ZR1 F2 F2 45.2(3) 10_465 6_555 ZR1 F2 F6 46.8(4) 10_465 10_465 K2 F2 K3 99.9(2) 9_555 11_555 K2 F2 K4 95.0(2) 9_555 9_555 K2 F2 F1 74.4(3) 9_555 12_564 K2 F2 F2 129.8(3) 9_555 6_555 K2 F2 F5 132.9(5) 9_555 1_554 K2 F2 F6 71.5(3) 9_555 10_465 K3 F2 K4 110.1(2) 11_555 9_555 K3 F2 F1 137.6(4) 11_555 12_564 K3 F2 F2 62.7(3) 11_555 6_555 K3 F2 F5 118.4(5) 11_555 1_554 K3 F2 F6 80.0(4) 11_555 10_465 K4 F2 F1 112.3(4) 9_555 12_564 K4 F2 F2 134.8(3) 9_555 6_555 K4 F2 F5 96.3(4) 9_555 1_554 K4 F2 F6 164.7(4) 9_555 10_465 F1 F2 F2 88.3(4) 12_564 6_555 F1 F2 F5 58.9(4) 12_564 1_554 F1 F2 F6 58.1(4) 12_564 10_465 F2 F2 F5 59.4(4) 6_555 1_554 F2 F2 F6 59.6(4) 6_555 10_465 F5 F2 F6 88.3(6) 1_554 10_465 ZR2 F3 K1 114.2(2) 9_455 12_565 ZR2 F3 K2 109.1(3) 9_455 2_566 ZR2 F3 K3 134.7(3) 9_455 4_665 ZR2 F3 F3 49.9(3) 9_455 6_555 ZR2 F3 F4 53.2(3) 9_455 11_556 ZR2 F3 F10 52.4(4) 9_455 9_455 K1 F3 K2 95.7(2) 12_565 2_566 K1 F3 K3 94.4(2) 12_565 4_665 K1 F3 F3 132.4(3) 12_565 6_555 K1 F3 F3 99.6(3) 12_565 8_556 K1 F3 F4 61.0(3) 12_565 11_556 K1 F3 F10 154.2(5) 12_565 9_455 K2 F3 K3 101.6(2) 2_566 4_665 K2 F3 F3 62.2(3) 2_566 6_555 K2 F3 F3 151.6(4) 2_566 8_556 K2 F3 F4 115.9(3) 2_566 11_556 K2 F3 F10 109.4(4) 2_566 9_455 K3 F3 F3 129.6(3) 4_665 6_555 K3 F3 F3 101.0(3) 4_665 8_556 K3 F3 F4 135.9(4) 4_665 11_556 K3 F3 F10 86.6(3) 4_665 9_455 F3 F3 F3 90.0(3) 6_555 8_556 F3 F3 F4 89.9(4) 6_555 11_556 F3 F3 F10 60.0(4) 6_555 9_455 F3 F3 F4 54.1(3) 8_556 11_556 F3 F3 F10 55.1(3) 8_556 9_455 F4 F3 F10 101.0(6) 11_556 9_455 ZR2 F4 K1 116.1(3) 1_555 2_566 ZR2 F4 K1 116.1(3) 1_555 4_565 ZR2 F4 K5 113.1(4) 1_555 1_555 ZR2 F4 F3 50.5(3) 1_555 11_546 ZR2 F4 F3 50.5(3) 1_555 14_545 ZR2 F4 F4 51.8(4) 1_555 3_656 ZR2 F4 F9 176.0(9) 1_555 9_445 K1 F4 K1 90.7(3) 2_566 4_565 K1 F4 K5 109.4(3) 2_566 1_555 K1 F4 F3 65.6(3) 2_566 11_546 K1 F4 F3 114.8(4) 2_566 14_545 K1 F4 F4 134.7(5) 2_566 3_656 K1 F4 F9 66.5(6) 2_566 9_445 K1 F4 K5 109.4(3) 4_565 1_555 K1 F4 F3 114.8(4) 4_565 11_546 K1 F4 F3 65.6(3) 4_565 14_545 K1 F4 F4 134.7(5) 4_565 3_656 K1 F4 F9 66.5(6) 4_565 9_445 K5 F4 F3 135.4(5) 1_555 11_546 K5 F4 F3 135.4(5) 1_555 14_545 K5 F4 F4 61.3(4) 1_555 3_656 K5 F4 F9 62.9(4) 1_555 9_445 F3 F4 F3 71.7(4) 11_546 14_545 F3 F4 F4 90.1(5) 11_546 3_656 F3 F4 F9 132.0(9) 11_546 9_445 F3 F4 F4 90.1(5) 14_545 3_656 F3 F4 F9 132.0(9) 14_545 9_445 F4 F4 F9 124.2(7) 3_656 9_445 ZR1 F5 K3 161.0(5) 10_466 12_555 ZR1 F5 K5 112.3(4) 10_466 9_455 ZR1 F5 F2 46.2(5) 10_466 1_556 ZR1 F5 F2 46.2(5) 10_466 6_556 K3 F5 K5 86.7(4) 12_555 9_455 K3 F5 F1 147.1(5) 12_555 12_565 K3 F5 F1 147.1(5) 12_555 15_465 K3 F5 F2 119.2(5) 12_555 1_556 K3 F5 F2 119.2(5) 12_555 6_556 K5 F5 F1 78.5(4) 9_455 12_565 K5 F5 F1 78.5(4) 9_455 15_465 K5 F5 F2 137.4(4) 9_455 1_556 K5 F5 F2 137.4(4) 9_455 6_556 F1 F5 F1 57.8(5) 12_565 15_465 F1 F5 F2 61.3(5) 12_565 1_556 F1 F5 F2 90.7(5) 12_565 6_556 F1 F5 F2 90.7(5) 15_465 1_556 F1 F5 F2 61.3(5) 15_465 6_556 F2 F5 F2 61.2(4) 1_556 6_556 ZR1 F6 K1 163.2(5) 1_555 12_564 ZR1 F6 K2 93.5(3) 1_555 2_565 ZR1 F6 K2 93.5(3) 1_555 2_665 ZR1 F6 K2 103.7(4) 1_555 9_555 ZR1 F6 F1 45.1(5) 1_555 3_655 ZR1 F6 F1 45.1(5) 1_555 8_555 ZR1 F6 F1 142.0(5) 1_555 12_564 ZR1 F6 F1 142.0(5) 1_555 15_564 ZR1 F6 F2 45.7(4) 1_555 10_565 ZR1 F6 F2 45.7(4) 1_555 13_565 K1 F6 K2 83.9(3) 12_564 2_565 K1 F6 K2 83.9(3) 12_564 2_665 K1 F6 K2 93.2(4) 12_564 9_555 K1 F6 F1 145.5(5) 12_564 3_655 K1 F6 F1 145.5(5) 12_564 8_555 K1 F6 F1 47.3(3) 12_564 12_564 K1 F6 F1 47.3(3) 12_564 15_564 K1 F6 F2 121.4(4) 12_564 10_565 K1 F6 F2 121.4(4) 12_564 13_565 K2 F6 K2 159.36(6) 2_565 2_665 K2 F6 K2 98.6(3) 2_565 9_555 K2 F6 F1 127.5(4) 2_565 3_655 K2 F6 F1 69.4(4) 2_565 8_555 K2 F6 F1 56.4(3) 2_565 12_564 K2 F6 F1 123.1(3) 2_565 15_564 K2 F6 F2 117.0(3) 2_565 10_565 K2 F6 F2 57.3(3) 2_565 13_565 K2 F6 K2 98.6(3) 2_665 9_555 K2 F6 F1 69.4(4) 2_665 3_655 K2 F6 F1 127.5(4) 2_665 8_555 K2 F6 F1 123.1(3) 2_665 12_564 K2 F6 F1 56.4(3) 2_665 15_564 K2 F6 F2 57.3(3) 2_665 10_565 K2 F6 F2 117.0(3) 2_665 13_565 K2 F6 F1 70.6(4) 9_555 3_655 K2 F6 F1 70.6(4) 9_555 8_555 K2 F6 F1 64.0(4) 9_555 12_564 K2 F6 F1 64.0(4) 9_555 15_564 K2 F6 F2 131.1(4) 9_555 10_565 K2 F6 F2 131.1(4) 9_555 13_565 F1 F6 F1 58.4(5) 3_655 8_555 F1 F6 F1 134.1(5) 3_655 12_564 F1 F6 F1 98.6(5) 3_655 15_564 F1 F6 F2 61.4(4) 3_655 10_565 F1 F6 F2 90.8(5) 3_655 13_565 F1 F6 F1 98.6(5) 8_555 12_564 F1 F6 F1 134.1(5) 8_555 15_564 F1 F6 F2 90.8(5) 8_555 10_565 F1 F6 F2 61.4(4) 8_555 13_565 F1 F6 F1 68.0(4) 12_564 15_564 F1 F6 F2 164.5(5) 12_564 10_565 F1 F6 F2 113.5(5) 12_564 13_565 F1 F6 F2 113.5(5) 15_564 10_565 F1 F6 F2 164.5(5) 15_564 13_565 F2 F6 F2 60.7(4) 10_565 13_565 ZR3 F7 K3 119.6(4) 1_555 10_556 ZR3 F7 K3 119.6(4) 1_555 12_655 ZR3 F7 K5 116.2(5) 1_555 9_555 ZR3 F7 F7 177.2(8) 1_555 3_756 ZR3 F7 F10 48.7(6) 1_555 1_555 K3 F7 K3 94.1(3) 10_556 12_655 K3 F7 K5 101.7(4) 10_556 9_555 K3 F7 F7 61.9(4) 10_556 3_756 K3 F7 F8 80.1(3) 10_556 1_555 K3 F7 F8 147.7(5) 10_556 3_656 K3 F7 F9 133.0(8) 10_556 1_555 K3 F7 F10 88.5(4) 10_556 1_555 K3 F7 K5 101.7(4) 12_655 9_555 K3 F7 F7 61.9(4) 12_655 3_756 K3 F7 F8 147.7(5) 12_655 1_555 K3 F7 F8 80.1(3) 12_655 3_656 K3 F7 F9 133.0(8) 12_655 1_555 K3 F7 F10 88.5(4) 12_655 1_555 K5 F7 F7 61.1(5) 9_555 3_756 K5 F7 F8 110.6(5) 9_555 1_555 K5 F7 F8 110.6(5) 9_555 3_656 K5 F7 F9 73.8(5) 9_555 1_555 K5 F7 F10 164.9(6) 9_555 1_555 F7 F7 F8 136.0(6) 3_756 1_555 F7 F7 F8 136.0(6) 3_756 3_656 F7 F7 F9 134.9(8) 3_756 1_555 F7 F7 F10 134.0(7) 3_756 1_555 F8 F7 F8 88.0(6) 1_555 3_656 F8 F7 F9 59.7(7) 1_555 1_555 F8 F7 F10 59.8(5) 1_555 1_555 F8 F7 F9 59.7(7) 3_656 1_555 F8 F7 F10 59.8(5) 3_656 1_555 F9 F7 F10 91.1(10) 1_555 1_555 ZR3 F8 K3 94.9(4) 1_555 10_456 ZR3 F8 K3 94.9(4) 1_555 10_556 ZR3 F8 K4 176.1(4) 1_555 11_555 ZR3 F8 F7 46.1(5) 1_555 1_555 ZR3 F8 F7 46.1(5) 1_555 3_656 ZR3 F8 F10 50.0(6) 1_555 1_555 K3 F8 K3 133.32(10) 10_456 10_556 K3 F8 K4 86.6(2) 10_456 11_555 K3 F8 F7 134.9(5) 10_456 1_555 K3 F8 F7 52.1(3) 10_456 3_656 K3 F8 F9 109.1(6) 10_456 1_555 K3 F8 F10 76.0(3) 10_456 1_555 K3 F8 K4 86.6(2) 10_556 11_555 K3 F8 F7 52.1(3) 10_556 1_555 K3 F8 F7 134.9(5) 10_556 3_656 K3 F8 F9 109.1(6) 10_556 1_555 K3 F8 F10 76.0(3) 10_556 1_555 K4 F8 F7 134.0(4) 11_555 1_555 K4 F8 F7 134.0(4) 11_555 3_656 K4 F8 F9 133.0(6) 11_555 1_555 K4 F8 F10 133.9(4) 11_555 1_555 F7 F8 F7 92.0(6) 1_555 3_656 F7 F8 F9 61.1(7) 1_555 1_555 F7 F8 F10 61.8(5) 1_555 1_555 F7 F8 F9 61.1(7) 3_656 1_555 F7 F8 F10 61.8(5) 3_656 1_555 F9 F8 F10 93.1(10) 1_555 1_555 ZR3 F9 K1 145.4(8) 1_555 10_566 ZR3 F9 K1 145.4(8) 1_555 12_565 ZR3 F9 K5 98.6(8) 1_555 9_455 ZR3 F9 K5 98.6(8) 1_555 9_555 ZR3 F9 F4 145.8(9) 1_555 9_555 ZR3 F9 F4 145.8(9) 1_555 11_556 K1 F9 K1 69.3(5) 10_566 12_565 K1 F9 K5 82.9(3) 10_566 9_455 K1 F9 K5 82.9(3) 10_566 9_555 K1 F9 F4 47.1(5) 10_566 9_555 K1 F9 F4 47.1(5) 10_566 11_556 K1 F9 F7 125.7(7) 10_566 1_555 K1 F9 F7 125.7(7) 10_566 3_656 K1 F9 F8 101.6(6) 10_566 1_555 K1 F9 F8 170.9(7) 10_566 3_656 K1 F9 K5 82.9(3) 12_565 9_455 K1 F9 K5 82.9(3) 12_565 9_555 K1 F9 F4 47.1(5) 12_565 9_555 K1 F9 F4 47.1(5) 12_565 11_556 K1 F9 F7 125.7(7) 12_565 1_555 K1 F9 F7 125.7(7) 12_565 3_656 K1 F9 F8 170.9(7) 12_565 1_555 K1 F9 F8 101.6(6) 12_565 3_656 K5 F9 K5 162.75(9) 9_455 9_555 K5 F9 F4 115.6(4) 9_455 9_555 K5 F9 F4 47.2(4) 9_455 11_556 K5 F9 F7 143.5(6) 9_455 1_555 K5 F9 F7 53.8(5) 9_455 3_656 K5 F9 F8 96.2(5) 9_455 1_555 K5 F9 F8 96.2(5) 9_455 3_656 K5 F9 F4 47.2(4) 9_555 9_555 K5 F9 F4 115.6(4) 9_555 11_556 K5 F9 F7 53.8(5) 9_555 1_555 K5 F9 F7 143.5(6) 9_555 3_656 K5 F9 F8 96.2(5) 9_555 1_555 K5 F9 F8 96.2(5) 9_555 3_656 F4 F9 F4 68.4(5) 9_555 11_556 F4 F9 F7 100.9(7) 9_555 1_555 F4 F9 F7 169.3(8) 9_555 3_656 F4 F9 F8 126.7(7) 9_555 1_555 F4 F9 F8 126.7(7) 9_555 3_656 F4 F9 F7 169.3(8) 11_556 1_555 F4 F9 F7 100.9(7) 11_556 3_656 F4 F9 F8 126.7(7) 11_556 1_555 F4 F9 F8 126.7(7) 11_556 3_656 F7 F9 F7 89.7(8) 1_555 3_656 F7 F9 F8 59.2(7) 1_555 1_555 F7 F9 F8 59.2(7) 1_555 3_656 F7 F9 F8 59.2(7) 3_656 1_555 F7 F9 F8 59.2(7) 3_656 3_656 F8 F9 F8 87.4(8) 1_555 3_656 ZR2 F10 ZR3 180.0(6) 1_555 1_555 ZR2 F10 F3 49.4(4) 1_555 9_545 ZR2 F10 F3 49.4(4) 1_555 11_546 ZR2 F10 F3 49.4(4) 1_555 14_545 ZR2 F10 F3 49.4(4) 1_555 16_546 ZR2 F10 F7 136.0(3) 1_555 1_555 ZR2 F10 F7 136.0(3) 1_555 3_656 ZR2 F10 F8 136.8(3) 1_555 1_555 ZR2 F10 F8 136.8(3) 1_555 3_656 ZR3 F10 F3 130.6(5) 1_555 9_545 ZR3 F10 F3 130.6(5) 1_555 11_546 ZR3 F10 F3 130.6(5) 1_555 14_545 ZR3 F10 F3 130.6(5) 1_555 16_546 F3 F10 F3 98.8(4) 9_545 11_546 F3 F10 F3 60.0(4) 9_545 14_545 F3 F10 F3 69.7(4) 9_545 16_546 F3 F10 F7 96.9(6) 9_545 1_555 F3 F10 F7 144.6(7) 9_545 3_656 F3 F10 F8 150.0(6) 9_545 1_555 F3 F10 F8 94.7(5) 9_545 3_656 F3 F10 F3 69.7(4) 11_546 14_545 F3 F10 F3 60.0(4) 11_546 16_546 F3 F10 F7 144.6(7) 11_546 1_555 F3 F10 F7 96.9(6) 11_546 3_656 F3 F10 F8 94.7(5) 11_546 1_555 F3 F10 F8 150.0(6) 11_546 3_656 F3 F10 F3 98.8(4) 14_545 16_546 F3 F10 F7 144.6(7) 14_545 1_555 F3 F10 F7 96.9(6) 14_545 3_656 F3 F10 F8 150.0(6) 14_545 1_555 F3 F10 F8 94.7(5) 14_545 3_656 F3 F10 F7 96.9(6) 16_546 1_555 F3 F10 F7 144.6(7) 16_546 3_656 F3 F10 F8 94.7(5) 16_546 1_555 F3 F10 F8 150.0(6) 16_546 3_656 F7 F10 F7 88.1(7) 1_555 3_656 F7 F10 F8 58.4(5) 1_555 1_555 F7 F10 F8 58.4(5) 1_555 3_656 F7 F10 F8 58.4(5) 3_656 1_555 F7 F10 F8 58.4(5) 3_656 3_656 F8 F10 F8 86.4(7) 1_555 3_656 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 ZR1 K2 3.897(3) 2_565 ZR1 K2 3.897(3) 2_665 ZR1 K2 3.829(5) 9_555 ZR1 K3 3.882(4) 4_664 ZR1 F1 1.853(8) 3_655 ZR1 F1 1.853(8) 8_555 ZR1 F2 1.921(7) 10_565 ZR1 F2 1.921(7) 13_565 ZR1 F5 1.765(12) 10_566 ZR1 F6 1.954(11) 1_555 ZR2 K2 3.898(4) 10_556 ZR2 K2 3.898(4) 12_555 ZR2 K5 3.970(7) 1_555 ZR2 F3 1.996(6) 9_545 ZR2 F3 1.996(6) 11_546 ZR2 F3 1.996(6) 14_545 ZR2 F3 1.996(6) 16_546 ZR2 F4 2.071(9) 1_555 ZR2 F4 2.071(9) 3_656 ZR2 F10 2.082(13) 1_555 ZR3 K5 3.939(4) 9_455 ZR3 K5 3.939(4) 9_555 ZR3 F7 1.889(12) 1_555 ZR3 F7 1.889(12) 3_656 ZR3 F8 1.826(12) 1_555 ZR3 F8 1.826(12) 3_656 ZR3 F9 1.81(2) 1_555 ZR3 F10 2.041(13) 1_555 K1 K1 3.890(6) 3_555 K1 F1 2.605(9) 1_555 K1 F1 2.605(9) 6_555 K1 F3 2.847(7) 12_564 K1 F3 2.847(7) 15_464 K1 F4 2.735(7) 2_566 K1 F4 2.735(7) 4_564 K1 F6 2.949(12) 12_565 K1 F9 3.421(19) 10_466 K2 ZR1 3.897(3) 2_465 K2 ZR1 3.897(3) 2_565 K2 ZR1 3.829(5) 9_445 K2 ZR2 3.898(4) 10_456 K2 F1 3.385(9) 4_564 K2 F1 3.385(9) 7_564 K2 F1 3.172(9) 11_545 K2 F1 3.172(9) 16_445 K2 F2 2.889(7) 9_445 K2 F2 2.889(7) 14_545 K2 F3 2.757(7) 2_566 K2 F3 2.757(7) 5_566 K2 F6 3.257(2) 2_465 K2 F6 3.257(2) 2_565 K2 F6 2.864(12) 9_445 K3 ZR1 3.882(4) 4_665 K3 F2 2.955(8) 11_545 K3 F2 2.955(8) 16_545 K3 F3 3.011(7) 4_664 K3 F3 3.011(7) 7_564 K3 F5 2.927(13) 12_554 K3 F6 3.629(12) 4_665 K3 F7 2.794(9) 10_456 K3 F7 2.794(9) 12_654 K3 F8 3.490(4) 10_456 K3 F8 3.490(4) 10_556 K3 F10 3.844(3) 10_456 K3 F10 3.844(3) 10_556 K4 F2 2.625(6) 9_445 K4 F2 2.625(6) 10_455 K4 F2 2.625(6) 13_555 K4 F2 2.625(6) 14_545 K4 F5 3.938(6) 9_444 K4 F5 3.938(6) 9_544 K4 F5 3.938(6) 10_456 K4 F5 3.938(6) 10_556 K4 F8 3.174(12) 11_545 K4 F8 3.174(12) 12_554 K5 ZR2 3.970(7) 1_555 K5 ZR3 3.939(4) 9_445 K5 ZR3 3.939(4) 9_545 K5 F1 3.786(8) 2_566 K5 F1 3.786(8) 4_665 K5 F1 3.786(8) 5_666 K5 F1 3.786(8) 7_565 K5 F4 2.670(10) 1_555 K5 F4 2.670(10) 3_656 K5 F5 3.292(10) 9_545 K5 F5 3.292(10) 11_546 K5 F7 2.722(13) 9_445 K5 F7 2.722(13) 11_646 K5 F9 3.241(4) 9_445 K5 F9 3.241(4) 9_545 F1 ZR1 1.853(8) 3_655 F1 K1 2.605(9) 1_555 F1 K2 3.385(9) 4_565 F1 K2 3.172(9) 11_555 F1 K5 3.786(8) 2_566 F1 F1 3.858(12) 6_555 F1 F1 2.551(12) 6_655 F1 F2 2.701(11) 12_565 F1 F2 3.769(11) 15_565 F1 F3 3.630(10) 12_564 F1 F4 3.505(8) 2_566 F1 F5 2.638(14) 12_564 F1 F6 2.612(13) 3_655 F1 F6 3.450(12) 12_565 F2 ZR1 1.921(7) 10_465 F2 K2 2.889(7) 9_555 F2 K3 2.955(8) 11_555 F2 K4 2.625(6) 9_555 F2 F1 2.701(11) 12_564 F2 F1 3.769(11) 15_464 F2 F2 3.726(9) 2_565 F2 F2 2.708(9) 6_555 F2 F2 3.700(9) 6_655 F2 F3 3.698(10) 13_566 F2 F5 2.661(12) 1_554 F2 F5 3.743(13) 2_566 F2 F6 2.679(11) 10_465 F2 F8 3.813(12) 4_664 F3 ZR2 1.996(6) 9_455 F3 K1 2.847(7) 12_565 F3 K2 2.757(7) 2_566 F3 K3 3.011(7) 4_665 F3 F1 3.630(10) 12_565 F3 F2 3.698(10) 13_566 F3 F3 3.908(8) 3_556 F3 F3 2.572(7) 6_555 F3 F3 3.836(7) 6_655 F3 F3 2.942(8) 8_556 F3 F4 3.592(10) 9_455 F3 F4 2.511(9) 11_556 F3 F6 3.566(12) 1_556 F3 F7 3.957(13) 9_455 F3 F8 3.852(12) 11_556 F3 F10 2.573(10) 9_455 F4 ZR2 2.071(9) 1_555 F4 K1 2.735(7) 2_566 F4 K1 2.735(7) 4_565 F4 K5 2.670(10) 1_555 F4 F1 3.505(8) 2_566 F4 F1 3.505(8) 7_565 F4 F3 3.592(10) 9_545 F4 F3 2.511(9) 11_546 F4 F3 2.511(9) 14_545 F4 F3 3.592(10) 16_546 F4 F4 3.845(13) 3_556 F4 F4 2.563(13) 3_656 F4 F9 3.42(2) 9_445 F4 F10 3.925(14) 1_555 F5 ZR1 1.765(12) 10_466 F5 K3 2.927(13) 12_555 F5 K4 3.938(6) 9_456 F5 K4 3.938(6) 9_556 F5 K5 3.292(10) 9_455 F5 F1 2.638(14) 12_565 F5 F1 2.638(14) 15_465 F5 F2 2.661(12) 1_556 F5 F2 3.743(13) 2_566 F5 F2 3.743(13) 5_566 F5 F2 2.661(12) 6_556 F5 F6 3.719(16) 10_466 F5 F7 3.648(12) 1_455 F5 F7 3.648(12) 3_656 F5 F8 3.715(8) 3_556 F5 F8 3.715(8) 3_656 F6 ZR1 1.954(11) 1_555 F6 K1 2.949(12) 12_564 F6 K2 3.257(2) 2_565 F6 K2 3.257(2) 2_665 F6 K2 2.864(12) 9_555 F6 K3 3.629(12) 4_664 F6 F1 2.612(13) 3_655 F6 F1 2.612(13) 8_555 F6 F1 3.450(12) 12_564 F6 F1 3.450(12) 15_564 F6 F2 2.679(11) 10_565 F6 F2 2.679(11) 13_565 F6 F3 3.566(12) 1_554 F6 F3 3.566(12) 6_654 F6 F5 3.719(16) 10_566 F7 ZR3 1.889(12) 1_555 F7 K3 2.794(9) 10_556 F7 K3 2.794(9) 12_655 F7 K5 2.722(13) 9_555 F7 F3 3.957(13) 9_545 F7 F3 3.957(13) 16_546 F7 F5 3.648(12) 1_655 F7 F5 3.648(12) 3_656 F7 F7 3.773(16) 3_656 F7 F7 2.635(16) 3_756 F7 F8 2.623(12) 1_555 F7 F8 2.623(12) 3_656 F7 F9 2.67(2) 1_555 F7 F10 2.713(15) 1_555 F8 ZR3 1.826(12) 1_555 F8 K3 3.490(4) 10_456 F8 K3 3.490(4) 10_556 F8 K4 3.174(12) 11_555 F8 F2 3.813(12) 4_665 F8 F2 3.813(12) 7_565 F8 F3 3.852(12) 11_546 F8 F3 3.852(12) 16_546 F8 F5 3.715(8) 3_556 F8 F5 3.715(8) 3_656 F8 F7 2.623(12) 1_555 F8 F7 2.623(12) 3_656 F8 F8 3.646(17) 3_656 F8 F9 2.638(20) 1_555 F8 F10 2.662(14) 1_555 F9 ZR3 1.81(2) 1_555 F9 K1 3.421(19) 10_566 F9 K1 3.421(19) 12_565 F9 K5 3.241(4) 9_455 F9 K5 3.241(4) 9_555 F9 F4 3.42(2) 9_555 F9 F4 3.42(2) 11_556 F9 F7 2.67(2) 1_555 F9 F7 2.67(2) 3_656 F9 F8 2.638(20) 1_555 F9 F8 2.638(20) 3_656 F9 F10 3.85(3) 1_555 F10 ZR2 2.082(13) 1_555 F10 ZR3 2.041(13) 1_555 F10 K3 3.844(3) 10_456 F10 K3 3.844(3) 10_556 F10 K3 3.844(3) 12_555 F10 K3 3.844(3) 12_655 F10 F3 2.573(10) 9_545 F10 F3 2.573(10) 11_546 F10 F3 2.573(10) 14_545 F10 F3 2.573(10) 16_546 F10 F4 3.925(14) 1_555 F10 F4 3.925(14) 3_656 F10 F7 2.713(15) 1_555 F10 F7 2.713(15) 3_656 F10 F8 2.662(14) 1_555 F10 F8 2.662(14) 3_656 F10 F9 3.85(3) 1_555