#------------------------------------------------------------------------------ #$Date: 2016-11-25 16:11:24 +0000 (Fri, 25 Nov 2016) $ #$Revision: 188673 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500046.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_3500046 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 6.37122(8) _cell_length_b 20.5603(3) _cell_length_c 19.6642(3) _cell_measurement_temperature 327 _cell_volume 2575.90(6) _computing_molecular_graphics DIAMOND _computing_structure_refinement FULLPROF _computing_structure_solution ESPOIR _diffrn_ambient_temperature 327 _diffrn_measurement_device_type synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.82711 _exptl_absorpt_coefficient_mu 4.572 _exptl_crystal_density_diffrn 2.923 _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 60.00 _pd_meas_2theta_range_min 2.084 _pd_meas_number_of_points 14480 _pd_proc_2theta_range_inc 0.004 _pd_proc_2theta_range_max 60.0000 _pd_proc_2theta_range_min 2.0999 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 2.9931 _pd_proc_ls_prof_wR_expected 1.2615 _pd_proc_ls_prof_wR_factor 4.3488 _pd_proc_ls_special_details ' ?' _pd_proc_wavelength 0.827110 _refine_ls_goodness_of_fit_all 3.447 _refine_ls_number_parameters 183 _refine_ls_number_reflns 4085 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 6.0290 _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 COMM Down from 300 to 54°C ! Current global Chi2 (Bragg contrib.) = 12.39 ! Files => DAT-file: 54-2.dat, PCR-file: 54-2 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 2 124 5 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 0 -2 2 0 0 ! ! 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 20 0.01 0.20 0.20 0.20 0.20 2.0840 0.004000 60.0000 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 5056.2290 581.00 3.7810 5476.5220 591.00 3.9160 6053.9160 601.00 4.0850 6286.6304 611.00 4.2540 6397.5547 621.00 4.4400 6442.8066 631.00 4.6770 6634.7227 641.00 4.8890 6655.6953 651.00 5.2270 7230.3198 661.00 5.3620 7660.2773 671.00 5.4550 8174.0654 681.00 5.5820 8431.5791 691.00 5.7010 8045.9355 701.00 5.7770 7698.5210 711.00 5.9460 7480.1274 721.00 6.0980 7539.8232 731.00 6.3440 7722.6113 741.00 6.5040 7997.4175 751.00 6.7070 8770.5752 761.00 6.9270 9226.3213 771.00 7.0710 9665.7568 781.00 7.2400 10013.8223 791.00 7.3920 10080.9570 801.00 7.5620 10405.8623 811.00 7.7050 9595.5645 821.00 7.8580 9653.8408 831.00 8.0020 9602.1094 841.00 8.1880 9840.7139 851.00 8.3110 9748.5557 861.00 8.5850 13967.5605 871.00 8.6630 8504.2100 881.00 9.0000 9346.5146 891.00 9.2360 9198.3574 901.00 9.6680 10622.1201 911.00 9.9810 10220.8408 921.00 10.7420 10466.8086 931.00 11.1850 10220.7959 941.00 11.2830 9902.8779 951.00 11.4440 9979.5469 961.00 11.9180 9825.1494 971.00 12.1290 9435.9785 981.00 12.5400 9427.4873 991.00 13.3960 9385.5439 1001.00 13.9960 6735.0835 1011.00 14.5440 7512.5723 1021.00 15.2760 7222.3999 1031.00 15.8040 5914.8984 1041.00 16.4320 5531.1460 1051.00 17.0440 5493.4692 1061.00 17.2920 5232.0195 1071.00 17.9360 5218.9316 1081.00 18.7160 5178.2305 1091.00 19.1560 5023.4702 1101.00 19.9720 4978.7163 1111.00 20.1960 5210.3960 1121.00 20.9840 4971.9722 1131.00 21.7440 5434.2930 1141.00 22.2120 5519.2720 1151.00 22.6480 5181.0322 1161.00 23.2480 5475.2451 1171.00 24.0800 4966.8853 1181.00 24.5840 4855.0557 1191.00 24.9760 4822.6143 1201.00 25.8120 5355.2446 1211.00 26.2080 4376.1338 1221.00 27.2840 4729.0479 1231.00 27.2920 4131.5273 1241.00 28.4280 4647.5488 1251.00 28.9160 4119.3311 1261.00 29.4880 3777.2007 1271.00 30.0560 4393.3140 1281.00 30.7880 4060.3486 1291.00 31.2960 4289.5947 1301.00 32.0920 4042.6072 1311.00 32.6920 3932.3811 1321.00 32.7120 3887.2761 1331.00 33.7040 4086.4365 1341.00 33.8960 3990.5784 1351.00 34.6320 3878.1436 1361.00 35.6040 4417.0635 1371.00 36.0360 4057.7446 1381.00 36.3240 4104.6069 1391.00 37.2480 4025.0317 1401.00 37.9200 4301.6113 1411.00 38.3040 4336.7090 1421.00 39.1520 4176.4707 1431.00 39.8600 4273.7842 1441.00 40.4560 3979.9878 1451.00 41.0640 3932.5945 1461.00 41.6480 3758.5010 1471.00 42.2760 3811.6646 1481.00 42.8280 3517.9495 1491.00 43.1720 3536.1770 1501.00 43.8560 3415.3677 1511.00 44.5640 3419.7971 1521.00 45.2360 3319.3728 1531.00 45.8440 3343.3870 1541.00 46.2440 3184.7671 1551.00 47.0880 3371.7083 1561.00 47.2440 3381.9612 1571.00 47.7480 3173.1519 1581.00 48.7320 3256.3291 1591.00 49.2080 3276.3657 1601.00 49.8400 3264.0552 1611.00 50.6600 3287.7444 1681.00 50.7840 3321.0391 1691.00 51.4880 3163.0645 1701.00 52.0160 3243.6582 1711.00 53.0240 3188.4001 1721.00 53.6960 3186.1377 1731.00 53.7320 3187.4534 1741.00 54.4520 3166.9788 1751.00 55.4760 3146.9631 1761.00 55.7720 3160.0684 1771.00 56.6640 3086.3799 1781.00 57.2560 3035.9797 1791.00 57.7160 3048.9578 1801.00 58.4680 2993.6252 1811.00 58.9080 2982.1042 1821.00 59.1160 2958.9473 1831.00 60.0920 2916.4221 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 3.57 8.32 8.50 8.68 8.99 10.79 11.15 60.00 180.00 ! ! 183 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 -0.01595 1661.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 6.03 !------------------------------------------------------------------------------- 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 0.87239 0.03589 2.00969 0.50000 0 0 0 0 0.00 61.00 71.00 341.00 0.00 ZR2 Zr 0.50000 0.30631 0.75000 1.11676 0.25000 0 0 0 0 0.00 51.00 0.00 371.00 0.00 ZR3 Zr 0.50000 0.50675 0.75000 5.92146 0.25000 0 0 0 0 0.00 81.00 0.00 381.00 0.00 K1 K 0.00000 0.77150 0.34445 3.23764 0.50000 0 0 0 0 0.00 91.00 101.00 31.00 0.00 K2 K 0.00000 0.18648 0.05434 3.52691 0.50000 0 0 0 0 0.00 111.00 121.00 391.00 0.00 K3 K 0.50000 0.06622 0.35130 5.29683 0.50000 0 0 0 0 0.00 131.00 141.00 401.00 0.00 K4 K 0.00000 0.00000 0.00000 9.53034 0.25000 0 0 0 0 0.00 0.00 0.00 411.00 0.00 K5 K 0.50000 0.11414 0.75000 6.78845 0.25000 0 0 0 0 0.00 41.00 0.00 421.00 0.00 F1 F 0.30095 0.82462 0.41488 10.07247 1.00000 0 0 0 0 151.00 161.00 171.00 431.00 0.00 F2 F 0.22391 0.58881 0.02410 5.01100 1.00000 0 0 0 0 201.00 211.00 221.00 441.00 0.00 F3 F 0.20335 0.82551 0.82895 2.11492 1.00000 0 0 0 0 231.00 241.00 251.00 1671.00 0.00 F4 F 0.30215 0.22140 0.75000 3.91088 0.50000 0 0 0 0 181.00 191.00 0.00 451.00 0.00 F5 F 0.00000 0.55795 0.90270 6.94155 0.50000 0 0 0 0 0.00 261.00 271.00 461.00 0.00 F6 F 0.50000 0.80537 -0.03085 11.18388 0.50000 0 0 0 0 0.00 301.00 311.00 471.00 0.00 F7 F 0.77467 0.50558 0.75000 32.59980 0.50000 0 0 0 0 321.00 331.00 0.00 481.00 0.00 F8 F 0.50000 0.50458 0.64829 12.18433 0.50000 0 0 0 0 0.00 351.00 361.00 491.00 0.00 F9 F 0.50000 0.59937 0.75000 12.64972 0.25000 0 0 0 0 0.00 281.00 0.00 501.00 0.00 F10 F 0.50000 0.40560 0.75000 4.09075 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 0.74379E-04 0.28909 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 0.022823 -0.000500 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 6.371222 20.560316 19.664181 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 -0.05069 -0.00494 0.00000 0.00000 0.00 0.00 1641.00 1651.00 0.00 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 15.49 !------------------------------------------------------------------------------- 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 0.77181 2.92070 0.12500 0 0 0 0 0.00 0.00 0.00 0.00 0.00 K1 K 0.25000 0.25000 0.29244 3.96854 0.12500 0 0 0 0 0.00 0.00 0.00 0.00 0.00 K2 K 0.75000 0.25000 0.00000 5.46207 0.12500 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F1 F 0.47133 0.02867 0.79176 7.79780 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F2 F 0.25000 0.25000 0.55999 9.11946 0.12500 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F3 F 0.25000 0.25000 0.98998 9.11946 0.12500 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.53718E-04 0.29790 0.00000 0.00000 0.00000 0.00000 0 21.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.008000 0.022353 -0.000590 0.000000 0.000000 0.000000 0.000000 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 6.325798 6.325798 9.240684 90.000000 90.000000 90.000000 1621.00000 1621.00000 1631.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 -0.05069 -0.00494 0.00000 0.00000 0.00 0.00 1641.00 1651.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 3.570 60.000 1 The .dat file : ! ! ! 54°C back ! ! ! 2.084000 2857.630400 53.456809 2.088000 2720.437867 52.157817 2.092000 2936.569218 54.190121 2.096000 2906.864000 53.915341 2.100000 2928.154667 54.112426 2.104000 2858.736000 53.467149 2.108000 2801.832489 52.932339 2.112000 2896.675200 53.820769 2.116000 2940.092800 54.222623 2.120000 3031.264533 55.056921 2.124000 2951.612800 54.328747 2.128000 2949.230933 54.306822 2.132000 3047.505067 55.204212 2.136000 2956.661510 54.375192 2.140000 2975.588267 54.548953 2.144000 3071.315200 55.419448 2.148000 2872.811733 53.598617 2.152000 3064.538667 55.358276 2.156000 3025.529600 55.004814 2.160000 2989.114370 54.672794 2.164000 2913.116267 53.973292 2.168000 2976.821333 54.560254 2.172000 3144.939200 56.079757 2.176000 3117.041600 55.830472 2.180000 3096.823467 55.649110 2.184000 3063.841600 55.351979 2.188000 2950.310850 54.316764 2.192000 3050.848000 55.234482 2.196000 3066.613333 55.377011 2.200000 3041.536000 55.150122 2.204000 3099.875200 55.676523 2.208000 3058.636267 55.304939 2.212000 3189.787257 56.478202 2.216000 3122.510933 55.879432 2.220000 3141.420800 56.048379 2.224000 3129.635830 55.943148 2.228000 3215.140267 56.702207 2.232000 3146.348707 56.092323 2.236000 3109.257600 55.760717 2.240000 3204.187150 56.605540 2.244000 3201.224000 56.579360 2.248000 3278.294855 57.256396 2.252000 3357.655467 57.945280 2.256000 3366.264996 58.019523 2.260000 3380.946133 58.145904 2.264000 3300.009600 57.445710 2.268000 3311.147427 57.542571 2.272000 3229.890696 56.832127 2.276000 3326.400000 57.674951 2.280000 3391.989336 58.240788 2.284000 3470.700080 58.912648 2.288000 3431.961610 58.582946 2.292000 3454.024000 58.770945 2.296000 3415.639563 58.443473 2.300000 3457.074913 58.796895 2.304000 3528.597174 59.401996 2.308000 3548.390400 59.568367 2.312000 3385.573447 58.185681 2.316000 3515.184751 59.288994 2.320000 3553.171421 59.608484 2.324000 3544.026660 59.531728 2.328000 3475.539856 58.953709 2.332000 3441.223674 58.661944 2.336000 3637.659948 60.313016 2.340000 3622.804726 60.189739 2.344000 3658.110364 60.482314 2.348000 3576.234446 59.801626 2.352000 3612.105821 60.100797 2.356000 3584.389189 59.869769 2.360000 3654.971639 60.456361 2.364000 3631.143802 60.258973 2.368000 3613.176674 60.109705 2.372000 3608.432741 60.070232 2.376000 3626.363069 60.219292 2.380000 3617.949309 60.149392 2.384000 3727.646005 61.054451 2.388000 3652.468421 60.435655 2.392000 3697.825386 60.809747 2.396000 3775.173685 61.442442 2.400000 3717.427690 60.970712 2.404000 3746.177956 61.206029 2.408000 3737.914013 61.138482 2.412000 3727.338345 61.051932 2.416000 3715.563972 60.955426 2.420000 3674.919204 60.621112 2.424000 3777.332501 61.460007 2.428000 3699.145629 60.820602 2.432000 3709.517468 60.905808 2.436000 3838.851442 61.958465 2.440000 3692.770982 60.768174 2.444000 3776.792239 61.455612 2.448000 3788.288053 61.549070 2.452000 3777.157160 61.458581 2.456000 3737.842442 61.137897 2.460000 3809.414163 61.720452 2.464000 3765.509154 61.363745 2.468000 3783.010090 61.506179 2.472000 3757.476364 61.298257 2.476000 3717.985870 60.975289 2.480000 3889.017022 62.361984 2.484000 3880.846960 62.296444 2.488000 3845.540078 62.012419 2.492000 3803.824813 61.675156 2.496000 3829.563270 61.883465 2.500000 3808.045055 61.709360 2.504000 3765.776768 61.365925 2.508000 3780.354876 61.484591 2.512000 3803.150093 61.669685 2.516000 3815.926573 61.773187 2.520000 3889.996338 62.369835 2.524000 3929.346401 62.684499 2.528000 3824.343376 61.841276 2.532000 3878.116081 62.274522 2.536000 3830.740757 61.892978 2.540000 3839.377316 61.962709 2.544000 3800.147427 61.645336 2.548000 3816.175635 61.775202 2.552000 3824.613158 61.843457 2.556000 3872.873314 62.232414 2.560000 3880.533849 62.293931 2.564000 3930.746022 62.695662 2.568000 3939.042712 62.761793 2.572000 3925.045959 62.650187 2.576000 4030.576286 63.486820 2.580000 4036.051459 63.529926 2.584000 3950.669764 62.854354 2.588000 3991.102645 63.175174 2.592000 3963.100915 62.953164 2.596000 3908.273554 62.516186 2.600000 3892.914339 62.393224 2.604000 4052.117508 63.656245 2.608000 4029.819126 63.480856 2.612000 4070.000845 63.796558 2.616000 4090.548169 63.957393 2.620000 4041.511365 63.572882 2.624000 4057.587182 63.699193 2.628000 4007.474671 63.304618 2.632000 4027.427505 63.462016 2.636000 4029.435109 63.477832 2.640000 4030.431405 63.485679 2.644000 4146.145141 64.390567 2.648000 4042.640616 63.581763 2.652000 4129.392018 64.260346 2.656000 4007.240257 63.302767 2.660000 4098.857481 64.022320 2.664000 4098.830629 64.022110 2.668000 4082.673260 63.895800 2.672000 4148.237740 64.406814 2.676000 4218.832713 64.952542 2.680000 4166.276829 64.546703 2.684000 4071.685025 63.809757 2.688000 4157.232469 64.476604 2.692000 4097.691380 64.013213 2.696000 4092.163546 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55.351848 60.140000 3084.243773 55.535968 60.144000 3122.098563 55.875742 60.148000 3060.509313 55.321870 60.152000 3024.565194 54.996047 60.156000 3043.971572 55.172199 60.160000 3036.790580 55.107083 60.164000 3116.234547 55.823244 60.168000 3112.664715 55.791260 60.172000 3104.208622 55.715425 60.176000 3118.963278 55.847679 60.180000 3075.587280 55.457978 60.184000 3131.642460 55.961080 60.188000 3103.571581 55.709708 60.192000 3076.535631 55.466527 60.196000 3003.145024 54.800958 60.200000 3152.924449 56.150908 60.204000 3163.517829 56.245158 60.208000 3132.191554 55.965986 60.212000 3160.425699 56.217664 60.216000 3163.732837 56.247070 60.220000 3149.473924 56.120174 60.224000 3087.543906 55.565672 60.228000 3167.300947 56.278779 60.232000 3164.594997 56.254733 60.236000 3155.395157 56.172904 60.240000 3158.880970 56.203923 60.244000 3206.341829 56.624569 60.248000 3134.466889 55.986310 60.252000 3247.118680 56.983495 60.256000 3183.901021 56.426067 60.260000 3259.704630 57.093823 60.264000 3115.296780 55.814844 60.268000 3129.479372 55.941750 60.272000 3128.703832 55.934818 60.276000 3242.148567 56.939868 60.280000 3254.901011 57.051740 60.284000 3208.467696 56.643338 60.288000 3233.173763 56.861004 60.292000 3171.185520 56.313280 60.296000 3230.428444 56.836858 60.300000 3159.125270 56.206096 60.304000 3164.678020 56.255471 60.308000 3224.065233 56.780853 60.312000 3220.949694 56.753411 60.316000 3077.125599 55.471845 60.320000 3225.269478 56.791456 60.324000 3171.429864 56.315450 60.328000 3129.023949 55.937679 60.332000 3181.576440 56.405465 60.336000 3209.707267 56.654278 60.340000 3179.564287 56.387625 60.344000 3125.780317 55.908678 60.348000 3138.364008 56.021103 60.352000 3173.648459 56.335144 60.356000 3244.634884 56.961697 60.360000 3153.344430 56.154647 60.364000 3122.991428 55.883731 60.368000 3146.319589 56.092064 60.372000 3192.127093 56.498912 60.376000 3176.626620 56.361570 60.380000 3178.913495 56.381854 60.384000 3152.401011 56.146247 60.388000 3179.748736 56.389261 60.392000 3174.480162 56.342525 60.396000 3143.003473 56.062496 60.400000 3108.248603 55.751669 60.404000 3115.732837 55.818750 60.408000 3097.838350 55.658228 60.412000 3057.240884 55.292322 60.416000 3101.178796 55.688229 60.420000 3082.405594 55.519416 60.424000 3170.812883 56.309971 60.428000 3078.441571 55.483705 60.432000 3091.735328 55.603375 60.436000 3157.313599 56.189978 60.440000 3076.992805 55.470648 60.444000 3062.476178 55.339644 60.448000 3015.199095 54.910829 60.452000 3043.473293 55.167683 60.456000 3013.106734 54.891773 60.460000 2984.618630 54.631663 60.464000 3008.586638 54.850585 60.468000 3064.229179 55.355480 60.472000 3088.737823 55.576414 60.476000 3065.628490 55.368118 60.480000 3001.139291 54.782655 60.484000 3019.933724 54.953924 60.488000 3059.046010 55.308643 60.492000 3075.728507 55.459251 60.496000 3055.092893 55.272895 60.500000 3013.851717 54.898558 60.504000 3088.149587 55.571122 60.508000 3079.924655 55.497069 60.512000 3029.296410 55.039044 60.516000 3095.654512 55.638606 60.520000 3125.129204 55.902855 60.524000 3087.364919 55.564061 60.528000 2993.170125 54.709872 60.532000 2987.431727 54.657403 60.536000 3078.264307 55.482108 60.540000 3067.545292 55.385425 60.544000 2975.182060 54.545229 60.548000 3052.753176 55.251726 60.552000 3010.812523 54.870871 60.556000 2998.527549 54.758813 60.560000 2954.687686 54.357039 60.564000 2955.175672 54.361527 60.568000 3046.504658 55.195151 60.572000 3067.786930 55.387606 60.576000 3126.519031 55.915284 60.580000 3028.912234 55.035554 60.584000 2969.710940 54.495054 60.588000 3036.125394 55.101047 60.592000 3022.062286 54.973287 60.596000 3012.794251 54.888926 60.600000 3004.422026 54.812608 60.604000 3004.200958 54.810592 60.608000 2992.677723 54.705372 60.612000 3044.064147 55.173038 60.616000 3026.932393 55.017564 60.620000 3013.783823 54.897940 60.624000 2999.211457 54.765057 60.628000 3091.356135 55.599965 60.632000 3014.216721 54.901883 60.636000 3166.873989 56.274985 60.640000 3041.974528 55.154098 60.644000 3066.433058 55.375383 60.648000 3069.147192 55.399884 60.652000 3053.519941 55.258664 60.656000 3055.267767 55.274477 60.660000 3060.714543 55.323725 60.664000 3038.412829 55.121800 60.668000 3029.413362 55.040107 60.672000 3051.322790 55.238780 60.676000 3057.884482 55.298142 60.680000 3076.720823 55.468196 60.684000 3130.047112 55.946824 60.688000 3208.878180 56.646961 60.692000 3191.010913 56.489034 60.696000 3009.704230 54.860771 60.700000 3082.056694 55.516274 60.704000 2998.865506 54.761898 60.708000 3087.434335 55.564686 60.712000 3087.009848 55.560866 60.716000 3038.605074 55.123544 60.720000 3066.932393 55.379892 60.724000 3120.614947 55.862465 60.728000 3114.109232 55.804204 60.732000 3200.773210 56.575376 60.736000 3134.411359 55.985814 60.740000 2998.776950 54.761090 60.744000 3090.693199 55.594003 60.748000 3072.151603 55.426993 60.752000 3084.253811 55.536059 60.756000 3099.705882 55.675002 60.760000 3070.623880 55.413210 60.764000 2972.592980 54.521491 60.768000 3007.309105 54.838938 60.772000 3060.055629 55.317770 60.776000 2939.557250 54.217684 60.780000 3019.000303 54.945430 60.784000 3038.783253 55.125160 60.788000 2955.136441 54.361167 60.792000 3013.619077 54.896440 60.796000 2928.521299 54.115814 60.800000 3074.852789 55.451355 60.804000 3081.989522 55.515669 60.808000 3011.154501 54.873987 60.812000 3001.475675 54.785725 60.816000 3018.810778 54.943706 60.820000 3051.449099 55.239923 60.824000 3028.882395 55.035283 60.828000 2987.724726 54.660083 60.832000 2971.236175 54.509047 60.836000 3047.663605 55.205648 60.840000 3038.789584 55.125217 60.844000 2971.320117 54.509817 60.848000 3009.764909 54.861324 60.852000 3093.196344 55.616511 60.856000 3028.283245 55.029840 60.860000 3065.058040 55.362966 60.864000 3007.153126 54.837516 60.868000 3034.531676 55.086583 60.872000 3031.380192 55.057971 60.876000 3082.995172 55.524726 60.880000 2997.256124 54.747202 60.884000 3005.186526 54.819582 60.888000 2982.879925 54.615748 60.892000 2929.172329 54.121829 60.896000 3040.264909 55.138597 60.900000 2996.811632 54.743142 60.904000 2923.361442 54.068119 60.908000 3022.269436 54.975171 60.912000 3075.603324 55.458122 60.916000 3054.873802 55.270913 60.920000 3082.841503 55.523342 60.924000 3047.308310 55.202430 60.928000 2980.085341 54.590158 60.932000 3022.214058 54.974667 60.936000 3075.023255 55.452892 60.940000 3046.048988 55.191023 60.944000 3084.054047 55.534260 60.948000 3064.773570 55.360397 60.952000 3133.670909 55.979201 60.956000 3103.122471 55.705677 60.960000 3078.729567 55.486301 60.964000 3171.646965 56.317377 60.968000 3119.748697 55.854711 60.972000 3154.641293 56.166194 60.976000 2980.540829 54.594330 60.980000 3053.571885 55.259134 60.984000 3039.831140 55.134664 60.988000 3064.298190 55.356103 60.992000 3062.049797 55.335791 60.996000 3100.183167 55.679288 61.000000 3095.327873 55.635671 ; _cod_data_source_file K2ZrF6-form-VI-327K.cif _cod_data_source_block K2ZrF6-form-VI-327K _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 3500046 _pd_proc_ls_prof_cr_factor 14.8546 _pd_proc_ls_prof_cwr_factor 13.7194 _pd_proc_ls_prof_cwr_expected 3.9796 _pd_proc_ls_prof_chi2 11.8845 _pd_proc_ls_prof_echi2 12.3535 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 0.87239(9) 0.03589(10) 0.0255(7) 1.00000 Uiso Zr ZR2 0.50000 0.30631(12) 0.75000 0.0141(9) 1.00000 Uiso Zr ZR3 0.50000 0.50675(17) 0.75000 0.0750(15) 1.00000 Uiso Zr K1 0.00000 0.77150(18) 0.3445(2) 0.0410(16) 1.00000 Uiso K K2 0.00000 0.18648(20) 0.0543(2) 0.0447(18) 1.00000 Uiso K K3 0.50000 0.0662(2) 0.3513(2) 0.0671(18) 1.00000 Uiso K K4 0.00000 0.00000 0.00000 0.121(4) 1.00000 Uiso K K5 0.50000 0.1141(3) 0.75000 0.086(3) 1.00000 Uiso K F1 0.3009(11) 0.8246(4) 0.4149(3) 0.128(4) 1.00000 Uiso F F2 0.2239(9) 0.5888(3) 0.0241(3) 0.063(3) 1.00000 Uiso F F3 0.2033(7) 0.8255(3) 0.8290(2) 0.027(2) 1.00000 Uiso F F4 0.3021(13) 0.2214(4) 0.75000 0.050(4) 1.00000 Uiso F F5 0.00000 0.5580(5) 0.9027(5) 0.088(4) 1.00000 Uiso F F6 0.50000 0.8054(6) -0.0308(6) 0.142(6) 1.00000 Uiso F F7 0.775(2) 0.5056(8) 0.75000 0.413(14) 1.00000 Uiso F F8 0.50000 0.5046(5) 0.6483(7) 0.154(6) 1.00000 Uiso F F9 0.50000 0.5994(8) 0.75000 0.160(10) 1.00000 Uiso F F10 0.50000 0.4056(6) 0.75000 0.052(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 85.2(5) 3_655 8_555 F1 ZR1 F2 91.8(5) 3_655 10_565 F1 ZR1 F2 171.5(6) 3_655 13_565 F1 ZR1 F5 93.9(7) 3_655 10_566 F1 ZR1 F6 88.6(7) 3_655 1_555 F1 ZR1 F2 171.5(6) 8_555 10_565 F1 ZR1 F2 91.8(5) 8_555 13_565 F1 ZR1 F5 93.9(7) 8_555 10_566 F1 ZR1 F6 88.6(7) 8_555 1_555 F2 ZR1 F2 90.1(4) 10_565 13_565 F2 ZR1 F5 94.3(6) 10_565 10_566 F2 ZR1 F6 83.3(6) 10_565 1_555 F2 ZR1 F5 94.3(6) 13_565 10_566 F2 ZR1 F6 83.3(6) 13_565 1_555 F5 ZR1 F6 176.6(11) 10_566 1_555 F3 ZR2 F3 157.9(4) 9_545 11_546 F3 ZR2 F3 77.9(3) 9_545 14_545 F3 ZR2 F3 97.8(3) 9_545 16_546 F3 ZR2 F4 121.5(5) 9_545 1_555 F3 ZR2 F4 77.7(4) 9_545 3_656 F3 ZR2 F10 79.0(5) 9_545 1_555 F3 ZR2 F3 97.8(3) 11_546 14_545 F3 ZR2 F3 77.9(3) 11_546 16_546 F3 ZR2 F4 77.7(4) 11_546 1_555 F3 ZR2 F4 121.5(5) 11_546 3_656 F3 ZR2 F10 79.0(5) 11_546 1_555 F3 ZR2 F3 157.9(4) 14_545 16_546 F3 ZR2 F4 77.7(4) 14_545 1_555 F3 ZR2 F4 121.5(5) 14_545 3_656 F3 ZR2 F10 79.0(5) 14_545 1_555 F3 ZR2 F4 121.5(5) 16_546 1_555 F3 ZR2 F4 77.7(4) 16_546 3_656 F3 ZR2 F10 79.0(5) 16_546 1_555 F4 ZR2 F4 71.7(5) 1_555 3_656 F4 ZR2 F10 144.2(2) 1_555 1_555 F4 ZR2 F10 144.2(2) 3_656 1_555 F7 ZR3 F7 178.5(13) 1_555 3_656 F7 ZR3 F8 89.98(1) 1_555 1_555 F7 ZR3 F8 89.98(1) 1_555 3_656 F7 ZR3 F9 90.8(5) 1_555 1_555 F7 ZR3 F10 89.2(9) 1_555 1_555 F7 ZR3 F8 89.98(1) 3_656 1_555 F7 ZR3 F8 89.98(1) 3_656 3_656 F7 ZR3 F9 90.8(5) 3_656 1_555 F7 ZR3 F10 89.2(9) 3_656 1_555 F8 ZR3 F8 177.5(12) 1_555 3_656 F8 ZR3 F9 91.3(3) 1_555 1_555 F8 ZR3 F10 88.7(3) 1_555 1_555 F8 ZR3 F9 91.3(3) 3_656 1_555 F8 ZR3 F10 88.7(3) 3_656 1_555 F9 ZR3 F10 180.0(13) 1_555 1_555 F1 K1 F1 94.8(4) 1_555 6_555 F1 K1 F3 81.8(3) 1_555 12_564 F1 K1 F3 149.8(4) 1_555 15_464 F1 K1 F4 79.5(3) 1_555 2_566 F1 K1 F4 151.0(4) 1_555 4_564 F1 K1 F6 77.3(4) 1_555 12_565 F1 K1 F9 87.8(4) 1_555 10_466 F1 K1 F3 149.8(4) 6_555 12_564 F1 K1 F3 81.8(3) 6_555 15_464 F1 K1 F4 151.0(4) 6_555 2_566 F1 K1 F4 79.5(3) 6_555 4_564 F1 K1 F6 77.3(4) 6_555 12_565 F1 K1 F9 87.8(4) 6_555 10_466 F3 K1 F3 86.3(3) 12_564 15_464 F3 K1 F4 58.1(3) 12_564 2_566 F3 K1 F4 117.0(4) 12_564 4_564 F3 K1 F6 72.6(4) 12_564 12_565 F3 K1 F9 121.9(6) 12_564 10_466 F3 K1 F4 117.0(4) 15_464 2_566 F3 K1 F4 58.1(3) 15_464 4_564 F3 K1 F6 72.6(4) 15_464 12_565 F3 K1 F9 121.9(6) 15_464 10_466 F4 K1 F4 91.8(4) 2_566 4_564 F4 K1 F6 127.8(5) 2_566 12_565 F4 K1 F9 63.7(4) 2_566 10_466 F4 K1 F6 127.8(5) 4_564 12_565 F4 K1 F9 63.7(4) 4_564 10_466 F6 K1 F9 157.8(7) 12_565 10_466 F1 K2 F1 69.8(3) 4_564 7_564 F1 K2 F1 116.5(4) 4_564 11_545 F1 K2 F1 89.3(3) 4_564 16_445 F1 K2 F2 53.5(2) 4_564 9_445 F1 K2 F2 98.1(3) 4_564 14_545 F1 K2 F3 169.2(3) 4_564 2_566 F1 K2 F3 115.0(3) 4_564 5_566 F1 K2 F6 47.2(2) 4_564 2_465 F1 K2 F6 116.8(3) 4_564 2_565 F1 K2 F6 66.1(4) 4_564 9_445 F1 K2 F1 89.3(3) 7_564 11_545 F1 K2 F1 116.5(4) 7_564 16_445 F1 K2 F2 98.1(3) 7_564 9_445 F1 K2 F2 53.5(2) 7_564 14_545 F1 K2 F3 115.0(3) 7_564 2_566 F1 K2 F3 169.2(3) 7_564 5_566 F1 K2 F6 116.8(3) 7_564 2_465 F1 K2 F6 47.2(2) 7_564 2_565 F1 K2 F6 66.1(4) 7_564 9_445 F1 K2 F1 47.2(3) 11_545 16_445 F1 K2 F2 163.2(4) 11_545 9_445 F1 K2 F2 116.2(4) 11_545 14_545 F1 K2 F3 73.8(3) 11_545 2_566 F1 K2 F3 96.5(3) 11_545 5_566 F1 K2 F6 112.1(3) 11_545 2_465 F1 K2 F6 65.5(3) 11_545 2_565 F1 K2 F6 50.8(4) 11_545 9_445 F1 K2 F2 116.2(4) 16_445 9_445 F1 K2 F2 163.2(4) 16_445 14_545 F1 K2 F3 96.5(3) 16_445 2_566 F1 K2 F3 73.8(3) 16_445 5_566 F1 K2 F6 65.5(3) 16_445 2_465 F1 K2 F6 112.1(3) 16_445 2_565 F1 K2 F6 50.8(4) 16_445 9_445 F2 K2 F2 80.1(3) 9_445 14_545 F2 K2 F3 115.8(3) 9_445 2_566 F2 K2 F3 78.8(3) 9_445 5_566 F2 K2 F6 51.0(2) 9_445 2_465 F2 K2 F6 130.0(3) 9_445 2_565 F2 K2 F6 118.9(5) 9_445 9_445 F2 K2 F3 78.8(3) 14_545 2_566 F2 K2 F3 115.8(3) 14_545 5_566 F2 K2 F6 130.0(3) 14_545 2_465 F2 K2 F6 51.0(2) 14_545 2_565 F2 K2 F6 118.9(5) 14_545 9_445 F3 K2 F3 58.6(2) 2_566 5_566 F3 K2 F6 127.8(3) 2_566 2_465 F3 K2 F6 69.2(3) 2_566 2_565 F3 K2 F6 124.5(5) 2_566 9_445 F3 K2 F6 69.2(3) 5_566 2_465 F3 K2 F6 127.8(3) 5_566 2_565 F3 K2 F6 124.5(5) 5_566 9_445 F6 K2 F6 162.46(5) 2_465 2_565 F6 K2 F6 82.9(4) 2_465 9_445 F6 K2 F6 82.9(4) 2_565 9_445 F2 K3 F2 59.5(2) 11_545 16_545 F2 K3 F3 108.8(3) 11_545 4_664 F2 K3 F3 71.8(3) 11_545 7_564 F2 K3 F5 80.6(4) 11_545 12_554 F2 K3 F7 115.3(4) 11_545 10_456 F2 K3 F7 157.7(5) 11_545 12_654 F2 K3 F3 71.8(3) 16_545 4_664 F2 K3 F3 108.8(3) 16_545 7_564 F2 K3 F5 80.6(4) 16_545 12_554 F2 K3 F7 157.7(5) 16_545 10_456 F2 K3 F7 115.3(4) 16_545 12_654 F3 K3 F3 79.6(2) 4_664 7_564 F3 K3 F5 139.1(5) 4_664 12_554 F3 K3 F7 127.3(6) 4_664 10_456 F3 K3 F7 88.0(5) 4_664 12_654 F3 K3 F5 139.1(5) 7_564 12_554 F3 K3 F7 88.0(5) 7_564 10_456 F3 K3 F7 127.3(6) 7_564 12_654 F5 K3 F7 77.1(4) 12_554 10_456 F5 K3 F7 77.1(4) 12_554 12_654 F7 K3 F7 60.1(5) 10_456 12_654 F2 K4 F2 94.0(3) 9_445 10_455 F2 K4 F2 180.0(4) 9_445 13_555 F2 K4 F2 86.0(3) 9_445 14_545 F2 K4 F8 99.2(5) 9_445 11_545 F2 K4 F8 80.8(5) 9_445 12_554 F2 K4 F2 86.0(3) 10_455 13_555 F2 K4 F2 180.0(4) 10_455 14_545 F2 K4 F8 80.8(5) 10_455 11_545 F2 K4 F8 99.2(5) 10_455 12_554 F2 K4 F2 94.0(3) 13_555 14_545 F2 K4 F8 80.8(5) 13_555 11_545 F2 K4 F8 99.2(5) 13_555 12_554 F2 K4 F8 99.2(5) 14_545 11_545 F2 K4 F8 80.8(5) 14_545 12_554 F8 K4 F8 180.0(9) 11_545 12_554 F4 K5 F4 59.5(4) 1_555 3_656 F4 K5 F5 108.1(5) 1_555 9_545 F4 K5 F5 108.1(5) 1_555 11_546 F4 K5 F7 117.5(8) 1_555 9_445 F4 K5 F7 177.0(9) 1_555 11_646 F4 K5 F9 65.7(4) 1_555 9_445 F4 K5 F9 125.2(5) 1_555 9_545 F4 K5 F5 108.1(5) 3_656 9_545 F4 K5 F5 108.1(5) 3_656 11_546 F4 K5 F7 177.0(9) 3_656 9_445 F4 K5 F7 117.5(8) 3_656 11_646 F4 K5 F9 125.2(5) 3_656 9_445 F4 K5 F9 65.7(4) 3_656 9_545 F5 K5 F5 138.0(5) 9_545 11_546 F5 K5 F7 72.4(5) 9_545 9_445 F5 K5 F7 72.4(5) 9_545 11_646 F5 K5 F9 88.1(3) 9_545 9_445 F5 K5 F9 88.1(3) 9_545 9_545 F5 K5 F7 72.4(5) 11_546 9_445 F5 K5 F7 72.4(5) 11_546 11_646 F5 K5 F9 88.1(3) 11_546 9_445 F5 K5 F9 88.1(3) 11_546 9_545 F7 K5 F7 65.5(7) 9_445 11_646 F7 K5 F9 51.9(5) 9_445 9_445 F7 K5 F9 117.3(6) 9_445 9_545 F7 K5 F9 117.3(6) 11_646 9_445 F7 K5 F9 51.9(5) 11_646 9_545 F9 K5 F9 169.16(4) 9_445 9_545 ZR1 F1 K1 173.0(3) 3_655 1_555 ZR1 F1 K2 90.0(3) 3_655 4_565 ZR1 F1 K2 95.8(3) 3_655 11_555 ZR1 F1 F1 47.4(4) 3_655 6_655 ZR1 F1 F2 46.1(3) 3_655 12_565 ZR1 F1 F4 129.9(3) 3_655 2_566 ZR1 F1 F6 46.1(4) 3_655 3_655 ZR1 F1 F6 128.4(5) 3_655 12_565 K1 F1 K2 89.2(3) 1_555 4_565 K1 F1 K2 91.2(2) 1_555 11_555 K1 F1 F1 137.4(4) 1_555 6_655 K1 F1 F2 129.3(4) 1_555 12_565 K1 F1 F4 51.2(2) 1_555 2_566 K1 F1 F5 131.6(4) 1_555 12_564 K1 F1 F6 138.6(5) 1_555 3_655 K1 F1 F6 55.4(4) 1_555 12_565 K2 F1 K2 90.7(2) 4_565 11_555 K2 F1 F1 124.9(4) 4_565 6_655 K2 F1 F2 51.9(3) 4_565 12_565 K2 F1 F4 140.1(2) 4_565 2_566 K2 F1 F5 113.4(4) 4_565 12_564 K2 F1 F6 63.8(3) 4_565 3_655 K2 F1 F6 51.5(3) 4_565 12_565 K2 F1 F1 66.4(3) 11_555 6_655 K2 F1 F2 116.5(3) 11_555 12_565 K2 F1 F4 86.1(2) 11_555 2_566 K2 F1 F5 128.4(5) 11_555 12_564 K2 F1 F6 60.5(4) 11_555 3_655 K2 F1 F6 58.0(3) 11_555 12_565 F1 F1 F2 93.2(4) 6_655 12_565 F1 F1 F4 89.9(3) 6_655 2_566 F1 F1 F5 62.4(4) 6_655 12_564 F1 F1 F6 61.3(4) 6_655 3_655 F1 F1 F6 123.7(5) 6_655 12_565 F2 F1 F4 156.4(3) 12_565 2_566 F2 F1 F5 62.1(4) 12_565 12_564 F2 F1 F6 57.2(4) 12_565 3_655 F2 F1 F6 102.9(5) 12_565 12_565 F4 F1 F5 99.3(4) 2_566 12_564 F4 F1 F6 141.8(5) 2_566 3_655 F4 F1 F6 94.7(4) 2_566 12_565 F5 F1 F6 89.1(6) 12_564 3_655 F5 F1 F6 164.9(6) 12_564 12_565 F6 F1 F6 83.3(4) 3_655 12_565 ZR1 F2 K2 107.0(2) 10_465 9_555 ZR1 F2 K3 102.2(3) 10_465 11_555 ZR1 F2 K4 130.9(2) 10_465 9_555 ZR1 F2 F3 112.8(3) 10_465 13_566 ZR1 F2 F6 46.5(4) 10_465 10_465 K2 F2 K3 104.7(2) 9_555 11_555 K2 F2 K4 97.0(2) 9_555 9_555 K2 F2 F1 74.7(3) 9_555 12_564 K2 F2 F2 130.0(3) 9_555 6_555 K2 F2 F3 49.5(2) 9_555 13_566 K2 F2 F5 131.8(4) 9_555 1_554 K2 F2 F6 74.2(3) 9_555 10_465 K3 F2 K4 112.4(2) 11_555 9_555 K3 F2 F1 136.9(4) 11_555 12_564 K3 F2 F2 60.2(3) 11_555 6_555 K3 F2 F3 55.2(2) 11_555 13_566 K3 F2 F5 115.4(4) 11_555 1_554 K3 F2 F6 79.6(5) 11_555 10_465 K4 F2 F1 110.4(4) 9_555 12_564 K4 F2 F2 133.0(3) 9_555 6_555 K4 F2 F3 115.3(3) 9_555 13_566 K4 F2 F5 91.7(3) 9_555 1_554 K4 F2 F6 166.9(5) 9_555 10_465 F1 F2 F2 86.8(4) 12_564 6_555 F1 F2 F3 109.2(3) 12_564 13_566 F1 F2 F5 58.0(4) 12_564 1_554 F1 F2 F6 58.4(4) 12_564 10_465 F2 F2 F3 97.8(3) 6_555 13_566 F2 F2 F5 60.0(3) 6_555 1_554 F2 F2 F6 56.8(4) 6_555 10_465 F3 F2 F5 152.9(4) 13_566 1_554 F3 F2 F6 66.5(4) 13_566 10_465 F5 F2 F6 87.4(6) 1_554 10_465 ZR2 F3 K1 112.0(2) 9_455 12_565 ZR2 F3 K2 109.2(2) 9_455 2_566 ZR2 F3 K3 131.2(2) 9_455 4_665 ZR2 F3 F2 145.3(3) 9_455 13_566 ZR2 F3 F3 51.1(2) 9_455 6_555 ZR2 F3 F4 52.7(3) 9_455 11_556 ZR2 F3 F6 161.1(5) 9_455 1_556 ZR2 F3 F10 50.2(4) 9_455 9_455 K1 F3 K2 99.9(2) 12_565 2_566 K1 F3 K3 95.2(2) 12_565 4_665 K1 F3 F2 100.7(3) 12_565 13_566 K1 F3 F3 133.1(3) 12_565 6_555 K1 F3 F3 96.3(2) 12_565 8_556 K1 F3 F4 59.3(3) 12_565 11_556 K1 F3 F6 55.8(3) 12_565 1_556 K1 F3 F10 149.4(4) 12_565 9_455 K2 F3 K3 104.8(2) 2_566 4_665 K2 F3 F2 51.8(2) 2_566 13_566 K2 F3 F3 60.7(2) 2_566 6_555 K2 F3 F3 150.1(3) 2_566 8_556 K2 F3 F4 115.3(3) 2_566 11_556 K2 F3 F6 63.5(2) 2_566 1_556 K2 F3 F10 109.4(3) 2_566 9_455 K3 F3 F2 53.0(2) 4_665 13_566 K3 F3 F3 129.8(3) 4_665 6_555 K3 F3 F3 98.5(2) 4_665 8_556 K3 F3 F4 134.9(4) 4_665 11_556 K3 F3 F6 67.2(3) 4_665 1_556 K3 F3 F10 86.0(3) 4_665 9_455 F2 F3 F3 97.8(3) 13_566 6_555 F2 F3 F3 147.8(3) 13_566 8_556 F2 F3 F4 156.4(4) 13_566 11_556 F2 F3 F6 45.2(3) 13_566 1_556 F2 F3 F10 104.2(3) 13_566 9_455 F3 F3 F3 90.0(2) 6_555 8_556 F3 F3 F4 89.3(4) 6_555 11_556 F3 F3 F6 124.1(3) 6_555 1_556 F3 F3 F10 60.2(3) 6_555 9_455 F3 F3 F4 54.0(3) 8_556 11_556 F3 F3 F6 144.9(5) 8_556 1_556 F3 F3 F10 53.4(3) 8_556 9_455 F4 F3 F6 112.9(5) 11_556 1_556 F4 F3 F10 98.9(5) 11_556 9_455 F6 F3 F10 147.5(5) 1_556 9_455 ZR2 F4 K1 112.1(3) 1_555 2_566 ZR2 F4 K1 112.1(3) 1_555 4_565 ZR2 F4 K5 114.4(4) 1_555 1_555 ZR2 F4 F1 103.2(4) 1_555 2_566 ZR2 F4 F1 103.2(4) 1_555 7_565 ZR2 F4 F3 49.6(3) 1_555 11_546 ZR2 F4 F3 49.6(3) 1_555 14_545 ZR2 F4 F4 54.2(4) 1_555 3_656 ZR2 F4 F9 178.3(7) 1_555 9_445 K1 F4 K1 87.8(3) 2_566 4_565 K1 F4 K5 113.8(3) 2_566 1_555 K1 F4 F1 49.3(2) 2_566 2_566 K1 F4 F1 132.8(3) 2_566 7_565 K1 F4 F3 62.6(3) 2_566 11_546 K1 F4 F3 110.7(3) 2_566 14_545 K1 F4 F4 135.9(4) 2_566 3_656 K1 F4 F9 66.8(4) 2_566 9_445 K1 F4 K5 113.8(3) 4_565 1_555 K1 F4 F1 132.8(3) 4_565 2_566 K1 F4 F1 49.3(2) 4_565 7_565 K1 F4 F3 110.7(3) 4_565 11_546 K1 F4 F3 62.6(3) 4_565 14_545 K1 F4 F4 135.9(4) 4_565 3_656 K1 F4 F9 66.8(4) 4_565 9_445 K5 F4 F1 76.0(3) 1_555 2_566 K5 F4 F1 76.0(3) 1_555 7_565 K5 F4 F3 135.2(4) 1_555 11_546 K5 F4 F3 135.2(4) 1_555 14_545 K5 F4 F4 60.3(4) 1_555 3_656 K5 F4 F9 67.2(4) 1_555 9_445 F1 F4 F1 147.5(3) 2_566 7_565 F1 F4 F3 70.3(3) 2_566 11_546 F1 F4 F3 142.2(4) 2_566 14_545 F1 F4 F4 90.1(4) 2_566 3_656 F1 F4 F9 77.1(4) 2_566 9_445 F1 F4 F3 142.2(4) 7_565 11_546 F1 F4 F3 70.3(3) 7_565 14_545 F1 F4 F4 90.1(4) 7_565 3_656 F1 F4 F9 77.1(4) 7_565 9_445 F3 F4 F3 71.9(3) 11_546 14_545 F3 F4 F4 90.7(4) 11_546 3_656 F3 F4 F9 129.4(7) 11_546 9_445 F3 F4 F4 90.7(4) 14_545 3_656 F3 F4 F9 129.4(7) 14_545 9_445 F4 F4 F9 127.5(6) 3_656 9_445 ZR1 F5 K3 161.4(5) 10_466 12_555 ZR1 F5 K5 109.1(4) 10_466 9_455 ZR1 F5 F7 142.1(5) 10_466 1_455 ZR1 F5 F7 142.1(5) 10_466 3_656 K3 F5 K5 89.4(3) 12_555 9_455 K3 F5 F1 148.4(5) 12_555 12_565 K3 F5 F1 148.4(5) 12_555 15_465 K3 F5 F2 121.0(4) 12_555 1_556 K3 F5 F2 121.0(4) 12_555 6_556 K3 F5 F7 53.0(4) 12_555 1_455 K3 F5 F7 53.0(4) 12_555 3_656 K5 F5 F1 76.4(4) 9_455 12_565 K5 F5 F1 76.4(4) 9_455 15_465 K5 F5 F2 134.6(3) 9_455 1_556 K5 F5 F2 134.6(3) 9_455 6_556 K5 F5 F7 46.3(3) 9_455 1_455 K5 F5 F7 46.3(3) 9_455 3_656 F1 F5 F1 55.2(4) 12_565 15_465 F1 F5 F2 59.9(4) 12_565 1_556 F1 F5 F2 87.9(4) 12_565 6_556 F1 F5 F7 122.5(6) 12_565 1_455 F1 F5 F7 99.0(5) 12_565 3_656 F1 F5 F2 87.9(4) 15_465 1_556 F1 F5 F2 59.9(4) 15_465 6_556 F1 F5 F7 99.0(5) 15_465 1_455 F1 F5 F7 122.5(6) 15_465 3_656 F2 F5 F2 60.0(3) 1_556 6_556 F2 F5 F7 172.7(4) 1_556 1_455 F2 F5 F7 125.6(4) 1_556 3_656 F2 F5 F7 125.6(4) 6_556 1_455 F2 F5 F7 172.7(4) 6_556 3_656 F7 F5 F7 48.4(4) 1_455 3_656 ZR1 F6 K1 166.4(5) 1_555 12_564 ZR1 F6 K2 93.5(4) 1_555 2_565 ZR1 F6 K2 93.5(4) 1_555 2_665 ZR1 F6 K2 102.0(5) 1_555 9_555 ZR1 F6 F1 45.2(5) 1_555 3_655 ZR1 F6 F1 45.2(5) 1_555 8_555 ZR1 F6 F1 140.6(5) 1_555 12_564 ZR1 F6 F1 140.6(5) 1_555 15_564 ZR1 F6 F2 50.2(5) 1_555 10_565 ZR1 F6 F2 50.2(5) 1_555 13_565 ZR1 F6 F3 118.4(5) 1_555 1_554 ZR1 F6 F3 118.4(5) 1_555 6_654 K1 F6 K2 84.7(3) 12_564 2_565 K1 F6 K2 84.7(3) 12_564 2_665 K1 F6 K2 91.6(4) 12_564 9_555 K1 F6 F1 143.8(5) 12_564 3_655 K1 F6 F1 143.8(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 119.7(4) 12_564 10_565 K1 F6 F2 119.7(4) 12_564 13_565 K1 F6 F3 51.6(3) 12_564 1_554 K1 F6 F3 51.6(3) 12_564 6_654 K2 F6 K2 162.46(5) 2_565 2_665 K2 F6 K2 97.1(3) 2_565 9_555 K2 F6 F1 126.3(4) 2_565 3_655 K2 F6 F1 69.0(3) 2_565 8_555 K2 F6 F1 56.5(3) 2_565 12_564 K2 F6 F1 122.9(3) 2_565 15_564 K2 F6 F2 120.3(3) 2_565 10_565 K2 F6 F2 54.7(3) 2_565 13_565 K2 F6 F3 47.28(20) 2_565 1_554 K2 F6 F3 115.5(2) 2_565 6_654 K2 F6 K2 97.1(3) 2_665 9_555 K2 F6 F1 69.0(3) 2_665 3_655 K2 F6 F1 126.3(4) 2_665 8_555 K2 F6 F1 122.9(3) 2_665 12_564 K2 F6 F1 56.5(3) 2_665 15_564 K2 F6 F2 54.7(3) 2_665 10_565 K2 F6 F2 120.3(3) 2_665 13_565 K2 F6 F3 115.5(2) 2_665 1_554 K2 F6 F3 47.28(20) 2_665 6_654 K2 F6 F1 68.6(4) 9_555 3_655 K2 F6 F1 68.6(4) 9_555 8_555 K2 F6 F1 62.4(4) 9_555 12_564 K2 F6 F1 62.4(4) 9_555 15_564 K2 F6 F2 131.3(5) 9_555 10_565 K2 F6 F2 131.3(5) 9_555 13_565 K2 F6 F3 124.3(4) 9_555 1_554 K2 F6 F3 124.3(4) 9_555 6_654 F1 F6 F1 57.5(4) 3_655 8_555 F1 F6 F1 130.5(5) 3_655 12_564 F1 F6 F1 96.7(4) 3_655 15_564 F1 F6 F2 64.4(4) 3_655 10_565 F1 F6 F2 95.4(5) 3_655 13_565 F1 F6 F3 163.5(4) 3_655 1_554 F1 F6 F3 114.8(4) 3_655 6_654 F1 F6 F1 96.7(4) 8_555 12_564 F1 F6 F1 130.5(5) 8_555 15_564 F1 F6 F2 95.4(5) 8_555 10_565 F1 F6 F2 64.4(4) 8_555 13_565 F1 F6 F3 114.8(4) 8_555 1_554 F1 F6 F3 163.5(4) 8_555 6_654 F1 F6 F1 67.3(4) 12_564 15_564 F1 F6 F2 164.7(5) 12_564 10_565 F1 F6 F2 110.9(5) 12_564 13_565 F1 F6 F3 62.0(3) 12_564 1_554 F1 F6 F3 98.8(4) 12_564 6_654 F1 F6 F2 110.9(5) 15_564 10_565 F1 F6 F2 164.7(5) 15_564 13_565 F1 F6 F3 98.8(4) 15_564 1_554 F1 F6 F3 62.0(3) 15_564 6_654 F2 F6 F2 66.4(4) 10_565 13_565 F2 F6 F3 104.3(4) 10_565 1_554 F2 F6 F3 68.4(4) 10_565 6_654 F2 F6 F3 68.4(4) 13_565 1_554 F2 F6 F3 104.3(4) 13_565 6_654 F3 F6 F3 68.3(3) 1_554 6_654 ZR3 F7 K3 120.5(5) 1_555 10_556 ZR3 F7 K3 120.5(5) 1_555 12_655 ZR3 F7 K5 122.0(6) 1_555 9_555 ZR3 F7 F5 113.9(5) 1_555 1_655 ZR3 F7 F5 113.9(5) 1_555 3_656 ZR3 F7 F7 179.2(9) 1_555 3_756 ZR3 F7 F8 48.8(6) 1_555 1_555 ZR3 F7 F8 48.8(6) 1_555 3_656 ZR3 F7 F9 47.0(7) 1_555 1_555 ZR3 F7 F10 50.3(6) 1_555 1_555 K3 F7 K3 88.1(4) 10_556 12_655 K3 F7 K5 99.4(5) 10_556 9_555 K3 F7 F5 123.4(5) 10_556 1_655 K3 F7 F5 49.9(3) 10_556 3_656 K3 F7 F7 60.0(5) 10_556 3_756 K3 F7 F8 78.6(4) 10_556 1_555 K3 F7 F8 148.1(6) 10_556 3_656 K3 F7 F9 135.9(7) 10_556 1_555 K3 F7 F10 86.1(4) 10_556 1_555 K3 F7 K5 99.4(5) 12_655 9_555 K3 F7 F5 49.9(3) 12_655 1_655 K3 F7 F5 123.4(5) 12_655 3_656 K3 F7 F7 60.0(5) 12_655 3_756 K3 F7 F8 148.1(6) 12_655 1_555 K3 F7 F8 78.6(4) 12_655 3_656 K3 F7 F9 135.9(7) 12_655 1_555 K3 F7 F10 86.1(4) 12_655 1_555 K5 F7 F5 61.3(4) 9_555 1_655 K5 F7 F5 61.3(4) 9_555 3_656 K5 F7 F7 57.3(6) 9_555 3_756 K5 F7 F8 111.3(6) 9_555 1_555 K5 F7 F8 111.3(6) 9_555 3_656 K5 F7 F9 75.0(6) 9_555 1_555 K5 F7 F10 172.3(7) 9_555 1_555 F5 F7 F5 118.3(5) 1_655 3_656 F5 F7 F7 65.8(5) 1_655 3_756 F5 F7 F8 156.7(6) 1_655 1_555 F5 F7 F8 68.1(4) 1_655 3_656 F5 F7 F9 92.7(5) 1_655 1_555 F5 F7 F10 120.0(5) 1_655 1_555 F5 F7 F7 65.8(5) 3_656 3_756 F5 F7 F8 68.1(4) 3_656 1_555 F5 F7 F8 156.7(6) 3_656 3_656 F5 F7 F9 92.7(5) 3_656 1_555 F5 F7 F10 120.0(5) 3_656 1_555 F7 F7 F8 131.2(7) 3_756 1_555 F7 F7 F8 131.2(7) 3_756 3_656 F7 F7 F9 132.3(8) 3_756 1_555 F7 F7 F10 130.4(7) 3_756 1_555 F8 F7 F8 97.6(8) 1_555 3_656 F8 F7 F9 64.1(6) 1_555 1_555 F8 F7 F10 64.3(6) 1_555 1_555 F8 F7 F9 64.1(6) 3_656 1_555 F8 F7 F10 64.3(6) 3_656 1_555 F9 F7 F10 97.3(9) 1_555 1_555 ZR3 F8 K4 179.4(5) 1_555 11_555 ZR3 F8 F10 46.8(6) 1_555 1_555 K4 F8 F7 138.8(4) 11_555 1_555 K4 F8 F7 138.8(4) 11_555 3_656 K4 F8 F9 137.6(5) 11_555 1_555 K4 F8 F10 132.6(4) 11_555 1_555 F7 F8 F7 82.4(7) 1_555 3_656 F7 F8 F9 57.0(6) 1_555 1_555 F7 F8 F10 58.6(6) 1_555 1_555 F7 F8 F9 57.0(6) 3_656 1_555 F7 F8 F10 58.6(6) 3_656 1_555 F9 F8 F10 89.8(7) 1_555 1_555 ZR3 F9 K1 145.0(6) 1_555 10_566 ZR3 F9 K1 145.0(6) 1_555 12_565 ZR3 F9 K5 95.4(5) 1_555 9_455 ZR3 F9 K5 95.4(5) 1_555 9_555 ZR3 F9 F4 142.5(7) 1_555 9_555 ZR3 F9 F4 142.5(7) 1_555 11_556 ZR3 F9 F8 45.7(3) 1_555 1_555 ZR3 F9 F8 45.7(3) 1_555 3_656 K1 F9 K1 70.0(4) 10_566 12_565 K1 F9 K5 85.6(3) 10_566 9_455 K1 F9 K5 85.6(3) 10_566 9_555 K1 F9 F4 49.5(4) 10_566 9_555 K1 F9 F4 49.5(4) 10_566 11_556 K1 F9 F7 127.3(7) 10_566 1_555 K1 F9 F7 127.3(7) 10_566 3_656 K1 F9 F8 99.3(5) 10_566 1_555 K1 F9 F8 169.3(6) 10_566 3_656 K1 F9 K5 85.6(3) 12_565 9_455 K1 F9 K5 85.6(3) 12_565 9_555 K1 F9 F4 49.5(4) 12_565 9_555 K1 F9 F4 49.5(4) 12_565 11_556 K1 F9 F7 127.3(7) 12_565 1_555 K1 F9 F7 127.3(7) 12_565 3_656 K1 F9 F8 169.3(6) 12_565 1_555 K1 F9 F8 99.3(5) 12_565 3_656 K5 F9 K5 169.16(4) 9_455 9_555 K5 F9 F4 122.1(4) 9_455 9_555 K5 F9 F4 47.1(3) 9_455 11_556 K5 F9 F7 137.7(7) 9_455 1_555 K5 F9 F7 53.2(5) 9_455 3_656 K5 F9 F8 93.8(4) 9_455 1_555 K5 F9 F8 93.8(4) 9_455 3_656 K5 F9 F4 47.1(3) 9_555 9_555 K5 F9 F4 122.1(4) 9_555 11_556 K5 F9 F7 53.2(5) 9_555 1_555 K5 F9 F7 137.7(7) 9_555 3_656 K5 F9 F8 93.8(4) 9_555 1_555 K5 F9 F8 93.8(4) 9_555 3_656 F4 F9 F4 75.0(5) 9_555 11_556 F4 F9 F7 100.2(8) 9_555 1_555 F4 F9 F7 175.2(9) 9_555 3_656 F4 F9 F8 123.6(6) 9_555 1_555 F4 F9 F8 123.6(6) 9_555 3_656 F4 F9 F7 175.2(9) 11_556 1_555 F4 F9 F7 100.2(8) 11_556 3_656 F4 F9 F8 123.6(6) 11_556 1_555 F4 F9 F8 123.6(6) 11_556 3_656 F7 F9 F7 84.5(8) 1_555 3_656 F7 F9 F8 58.9(6) 1_555 1_555 F7 F9 F8 58.9(6) 1_555 3_656 F7 F9 F8 58.9(6) 3_656 1_555 F7 F9 F8 58.9(6) 3_656 3_656 F8 F9 F8 91.5(8) 1_555 3_656 ZR2 F10 ZR3 180.0(6) 1_555 1_555 ZR2 F10 F3 50.8(4) 1_555 9_545 ZR2 F10 F3 50.8(4) 1_555 11_546 ZR2 F10 F3 50.8(4) 1_555 14_545 ZR2 F10 F3 50.8(4) 1_555 16_546 ZR2 F10 F7 139.6(3) 1_555 1_555 ZR2 F10 F7 139.6(3) 1_555 3_656 ZR2 F10 F8 135.5(3) 1_555 1_555 ZR2 F10 F8 135.5(3) 1_555 3_656 ZR3 F10 F3 129.2(5) 1_555 9_545 ZR3 F10 F3 129.2(5) 1_555 11_546 ZR3 F10 F3 129.2(5) 1_555 14_545 ZR3 F10 F3 129.2(5) 1_555 16_546 F3 F10 F3 101.7(4) 9_545 11_546 F3 F10 F3 59.6(3) 9_545 14_545 F3 F10 F3 73.1(3) 9_545 16_546 F3 F10 F7 99.1(7) 9_545 1_555 F3 F10 F7 143.4(8) 9_545 3_656 F3 F10 F8 150.2(6) 9_545 1_555 F3 F10 F8 91.9(5) 9_545 3_656 F3 F10 F3 73.1(3) 11_546 14_545 F3 F10 F3 59.6(3) 11_546 16_546 F3 F10 F7 143.4(8) 11_546 1_555 F3 F10 F7 99.1(7) 11_546 3_656 F3 F10 F8 91.9(5) 11_546 1_555 F3 F10 F8 150.2(6) 11_546 3_656 F3 F10 F3 101.7(4) 14_545 16_546 F3 F10 F7 143.4(8) 14_545 1_555 F3 F10 F7 99.1(7) 14_545 3_656 F3 F10 F8 150.2(6) 14_545 1_555 F3 F10 F8 91.9(5) 14_545 3_656 F3 F10 F7 99.1(7) 16_546 1_555 F3 F10 F7 143.4(8) 16_546 3_656 F3 F10 F8 91.9(5) 16_546 1_555 F3 F10 F8 150.2(6) 16_546 3_656 F7 F10 F7 80.9(7) 1_555 3_656 F7 F10 F8 57.1(5) 1_555 1_555 F7 F10 F8 57.1(5) 1_555 3_656 F7 F10 F8 57.1(5) 3_656 1_555 F7 F10 F8 57.1(5) 3_656 3_656 F8 F10 F8 89.0(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 3.842(2) 2_565 ZR1 K2 3.842(2) 2_665 ZR1 K2 3.839(5) 9_555 ZR1 K3 3.843(4) 4_664 ZR1 F1 1.874(7) 3_655 ZR1 F1 1.874(7) 8_555 ZR1 F2 2.016(6) 10_565 ZR1 F2 2.016(6) 13_565 ZR1 F5 1.873(10) 10_566 ZR1 F6 1.902(12) 1_555 ZR2 K2 3.851(4) 10_556 ZR2 K2 3.851(4) 12_555 ZR2 K5 3.952(7) 1_555 ZR2 F3 2.061(4) 9_545 ZR2 F3 2.061(4) 11_546 ZR2 F3 2.061(4) 14_545 ZR2 F3 2.061(4) 16_546 ZR2 F4 2.153(8) 1_555 ZR2 F4 2.153(8) 3_656 ZR2 F10 2.041(13) 1_555 ZR3 K5 3.876(4) 9_455 ZR3 K5 3.876(4) 9_555 ZR3 F7 1.752(13) 1_555 ZR3 F7 1.752(13) 3_656 ZR3 F8 2.000(14) 1_555 ZR3 F8 2.000(14) 3_656 ZR3 F9 1.905(17) 1_555 ZR3 F10 2.080(13) 1_555 K1 K1 3.717(6) 3_555 K1 F1 2.605(7) 1_555 K1 F1 2.605(7) 6_555 K1 F3 2.765(6) 12_564 K1 F3 2.765(6) 15_464 K1 F4 2.679(7) 2_566 K1 F4 2.679(7) 4_564 K1 F6 2.918(13) 12_565 K1 F9 3.240(14) 10_466 K2 ZR1 3.842(2) 2_465 K2 ZR1 3.842(2) 2_565 K2 ZR1 3.839(5) 9_445 K2 ZR2 3.851(4) 10_456 K2 K4 3.980(4) 1_555 K2 F1 3.353(7) 4_564 K2 F1 3.353(7) 7_564 K2 F1 3.169(9) 11_545 K2 F1 3.169(9) 16_445 K2 F2 2.735(7) 9_445 K2 F2 2.735(7) 14_545 K2 F3 2.647(5) 2_566 K2 F3 2.647(5) 5_566 K2 F6 3.2233(19) 2_465 K2 F6 3.2233(19) 2_565 K2 F6 2.963(13) 9_445 K3 ZR1 3.843(4) 4_665 K3 K3 3.984(6) 3_655 K3 F2 2.873(7) 11_545 K3 F2 2.873(7) 16_545 K3 F3 2.954(6) 4_664 K3 F3 2.954(6) 7_564 K3 F5 2.746(11) 12_554 K3 F6 3.513(13) 4_665 K3 F7 2.864(11) 10_456 K3 F7 2.864(11) 12_654 K3 F8 3.502(5) 10_456 K3 F8 3.502(5) 10_556 K3 F10 3.802(3) 10_456 K3 F10 3.802(3) 10_556 K4 K2 3.980(4) 1_555 K4 K2 3.980(4) 2_555 K4 F2 2.579(6) 9_445 K4 F2 2.579(6) 10_455 K4 F2 2.579(6) 13_555 K4 F2 2.579(6) 14_545 K4 F5 3.903(6) 9_444 K4 F5 3.903(6) 9_544 K4 F5 3.903(6) 10_456 K4 F5 3.903(6) 10_556 K4 F8 2.918(14) 11_545 K4 F8 2.918(14) 12_554 K5 ZR2 3.952(7) 1_555 K5 ZR3 3.876(4) 9_445 K5 ZR3 3.876(4) 9_545 K5 F1 3.703(7) 2_566 K5 F1 3.703(7) 4_665 K5 F1 3.703(7) 5_666 K5 F1 3.703(7) 7_565 K5 F4 2.541(10) 1_555 K5 F4 2.541(10) 3_656 K5 F5 3.217(10) 9_545 K5 F5 3.217(10) 11_546 K5 F7 2.652(16) 9_445 K5 F7 2.652(16) 11_646 K5 F9 3.1999(17) 9_445 K5 F9 3.1999(17) 9_545 F1 ZR1 1.874(7) 3_655 F1 K1 2.605(7) 1_555 F1 K2 3.353(7) 4_565 F1 K2 3.169(9) 11_555 F1 K5 3.703(7) 2_566 F1 F1 3.834(10) 6_555 F1 F1 2.537(10) 6_655 F1 F2 2.794(9) 12_565 F1 F2 3.879(9) 15_565 F1 F3 3.518(10) 12_564 F1 F4 3.378(7) 2_566 F1 F5 2.737(12) 12_564 F1 F6 2.638(12) 3_655 F1 F6 3.458(13) 12_565 F2 ZR1 2.016(6) 10_465 F2 K2 2.735(7) 9_555 F2 K3 2.873(7) 11_555 F2 K4 2.579(6) 9_555 F2 F1 2.794(9) 12_564 F2 F1 3.879(9) 15_464 F2 F2 3.773(9) 2_565 F2 F2 2.853(8) 6_555 F2 F2 3.518(8) 6_655 F2 F3 3.415(8) 13_566 F2 F5 2.852(10) 1_554 F2 F5 3.635(11) 2_566 F2 F6 2.605(12) 10_465 F2 F8 3.570(12) 4_664 F3 ZR2 2.061(4) 9_455 F3 K1 2.765(6) 12_565 F3 K2 2.647(5) 2_566 F3 K3 2.954(6) 4_665 F3 F1 3.518(10) 12_565 F3 F2 3.415(8) 13_566 F3 F3 2.591(6) 6_555 F3 F3 3.781(6) 6_655 F3 F3 3.107(6) 8_556 F3 F4 3.678(9) 9_455 F3 F4 2.645(9) 11_556 F3 F6 3.368(11) 1_556 F3 F8 3.929(11) 11_556 F3 F10 2.608(9) 9_455 F4 ZR2 2.153(8) 1_555 F4 K1 2.679(7) 2_566 F4 K1 2.679(7) 4_565 F4 K5 2.541(10) 1_555 F4 F1 3.378(7) 2_566 F4 F1 3.378(7) 7_565 F4 F3 3.678(9) 9_545 F4 F3 2.645(9) 11_546 F4 F3 2.645(9) 14_545 F4 F3 3.678(9) 16_546 F4 F4 3.849(12) 3_556 F4 F4 2.522(12) 3_656 F4 F9 3.162(15) 9_445 F4 F10 3.992(14) 1_555 F5 ZR1 1.873(10) 10_466 F5 K3 2.746(11) 12_555 F5 K4 3.903(6) 9_456 F5 K4 3.903(6) 9_556 F5 K5 3.217(10) 9_455 F5 F1 2.737(12) 12_565 F5 F1 2.737(12) 15_465 F5 F2 2.852(10) 1_556 F5 F2 3.635(11) 2_566 F5 F2 3.635(11) 5_566 F5 F2 2.852(10) 6_556 F5 F6 3.773(16) 10_466 F5 F7 3.497(12) 1_455 F5 F7 3.497(12) 3_656 F5 F8 3.516(7) 3_556 F5 F8 3.516(7) 3_656 F6 ZR1 1.902(12) 1_555 F6 K1 2.918(13) 12_564 F6 K2 3.2233(19) 2_565 F6 K2 3.2233(19) 2_665 F6 K2 2.963(13) 9_555 F6 K3 3.513(13) 4_664 F6 F1 2.638(12) 3_655 F6 F1 2.638(12) 8_555 F6 F1 3.458(13) 12_564 F6 F1 3.458(13) 15_564 F6 F2 2.605(12) 10_565 F6 F2 2.605(12) 13_565 F6 F3 3.368(11) 1_554 F6 F3 3.368(11) 6_654 F6 F5 3.773(16) 10_566 F7 ZR3 1.752(13) 1_555 F7 K3 2.864(11) 10_556 F7 K3 2.864(11) 12_655 F7 K5 2.652(16) 9_555 F7 F5 3.497(12) 1_655 F7 F5 3.497(12) 3_656 F7 F7 3.504(18) 3_656 F7 F7 2.867(18) 3_756 F7 F8 2.659(13) 1_555 F7 F8 2.659(13) 3_656 F7 F9 2.606(19) 1_555 F7 F10 2.701(18) 1_555 F8 ZR3 2.000(14) 1_555 F8 K3 3.502(5) 10_456 F8 K3 3.502(5) 10_556 F8 K4 2.918(14) 11_555 F8 F2 3.570(12) 4_665 F8 F2 3.570(12) 7_565 F8 F3 3.929(11) 11_546 F8 F3 3.929(11) 16_546 F8 F5 3.516(7) 3_556 F8 F5 3.516(7) 3_656 F8 F7 2.659(13) 1_555 F8 F7 2.659(13) 3_656 F8 F8 4.000(19) 3_656 F8 F9 2.793(17) 1_555 F8 F10 2.854(15) 1_555 F9 ZR3 1.905(17) 1_555 F9 K1 3.240(14) 10_566 F9 K1 3.240(14) 12_565 F9 K5 3.1999(17) 9_455 F9 K5 3.1999(17) 9_555 F9 F4 3.162(15) 9_555 F9 F4 3.162(15) 11_556 F9 F7 2.606(19) 1_555 F9 F7 2.606(19) 3_656 F9 F8 2.793(17) 1_555 F9 F8 2.793(17) 3_656 F9 F10 3.98(2) 1_555 F10 ZR2 2.041(13) 1_555 F10 ZR3 2.080(13) 1_555 F10 K3 3.802(3) 10_456 F10 K3 3.802(3) 10_556 F10 K3 3.802(3) 12_555 F10 K3 3.802(3) 12_655 F10 F3 2.608(9) 9_545 F10 F3 2.608(9) 11_546 F10 F3 2.608(9) 14_545 F10 F3 2.608(9) 16_546 F10 F4 3.992(14) 1_555 F10 F4 3.992(14) 3_656 F10 F7 2.701(18) 1_555 F10 F7 2.701(18) 3_656 F10 F8 2.854(15) 1_555 F10 F8 2.854(15) 3_656 F10 F9 3.98(2) 1_555