#------------------------------------------------------------------------------
#$Date: 2020-06-11 14:29:00 +0300 (Thu, 11 Jun 2020) $
#$Revision: 253096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517762.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_4517762
loop_
_publ_author_name
'Lubomir Smrcok'
'Armel Le Bail'
'Miroslav Boca'
'Aydar Rakhmatullin'
_publ_section_title
;
 Polymorphism of K2ZrF6
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3867
_journal_page_last               3881
_journal_paper_doi               10.1021/acs.cgd.0c00166
_journal_volume                  20
_journal_year                    2020
_chemical_formula_moiety         'F6 Zr, 2(K)'
_chemical_formula_sum            'F6 K2 Zr'
_chemical_formula_weight         283.42
_chemical_name_common
;
K2ZrF6
;
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_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
_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_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
_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
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52.376000 3450.833689 58.743797
52.380000 3428.680107 58.554932
52.384000 3413.040311 58.421232
52.388000 3387.849227 58.205234
52.392000 3502.895884 59.185267
52.396000 3467.010082 58.881322
52.400000 3477.596634 58.971151
52.404000 3513.258135 59.272744
52.408000 3602.784121 60.023197
52.412000 3484.041072 59.025766
52.416000 3584.391759 59.869790
52.420000 3554.312100 59.618052
52.424000 3457.699116 58.802203
52.428000 3399.265941 58.303224
52.432000 3422.347548 58.500834
52.436000 3378.580720 58.125560
52.440000 3434.456823 58.604239
52.444000 3392.568850 58.245763
52.448000 3415.616651 58.443277
52.452000 3445.551238 58.698818
52.456000 3378.764114 58.127137
52.460000 3427.749623 58.546986
52.464000 3358.684336 57.954157
52.468000 3380.791995 58.144578
52.472000 3374.620554 58.091484
52.476000 3361.332227 57.976997
52.480000 3247.241102 56.984569
52.484000 3387.902617 58.205692
52.488000 3341.131717 57.802523
52.492000 3311.097522 57.542137
52.496000 3368.208644 58.036270
52.500000 3393.785884 58.256209
52.504000 3369.198569 58.044798
52.508000 3365.664620 58.014348
52.512000 3377.484190 58.116127
52.516000 3307.358321 57.509637
52.520000 3377.393228 58.115344
52.524000 3390.794831 58.230532
52.528000 3395.521202 58.271101
52.532000 3415.203421 58.439742
52.536000 3441.293437 58.662539
52.540000 3446.756872 58.709087
52.544000 3410.009341 58.395285
52.548000 3439.161850 58.644368
52.552000 3438.083933 58.635177
52.556000 3519.624457 59.326423
52.560000 3506.430610 59.215121
52.564000 3571.240007 59.759853
52.568000 3560.553690 59.670375
52.572000 3495.172318 59.119982
52.576000 3478.650233 58.980083
52.580000 3425.257892 58.525703
52.584000 3472.999175 58.932157
52.588000 3496.386776 59.130253
52.592000 3419.063682 58.472760
52.596000 3429.488782 58.561837
52.600000 3510.076594 59.245899
52.604000 3496.626014 59.132276
52.608000 3474.520866 58.945067
52.612000 3477.371436 58.969241
52.616000 3491.214891 59.086503
52.620000 3473.128789 58.933257
52.624000 3389.730045 58.221388
52.628000 3477.264487 58.968335
52.632000 3357.712884 57.945775
52.636000 3394.032981 58.258330
52.640000 3429.993552 58.566147
52.644000 3460.121846 58.822800
52.648000 3503.906475 59.193804
52.652000 3402.391553 58.330023
52.656000 3367.263706 58.028129
52.660000 3307.149655 57.507823
52.664000 3320.564392 57.624339
52.668000 3358.080469 57.948947
52.672000 3452.040676 58.754069
52.676000 3379.540590 58.133816
52.680000 3396.760921 58.281737
52.684000 3332.261936 57.725748
52.688000 3320.712148 57.625621
52.692000 3336.095930 57.758947
52.696000 3274.720655 57.225175
52.700000 3273.918270 57.218164
52.704000 3288.930047 57.349194
52.708000 3326.322786 57.674282
52.712000 3257.181339 57.071721
52.716000 3357.678569 57.945479
52.720000 3327.327431 57.682991
52.724000 3275.156860 57.228986
52.728000 3312.853008 57.557389
52.732000 3354.705985 57.919824
52.736000 3376.792142 58.110172
52.740000 3349.473732 57.874638
52.744000 3348.836420 57.869132
52.748000 3314.759953 57.573952
52.752000 3303.687513 57.477713
52.756000 3282.320117 57.291536
52.760000 3326.578159 57.676496
52.764000 3300.106837 57.446556
52.768000 3287.308605 57.335056
52.772000 3311.001904 57.541306
52.776000 3323.904089 57.653309
52.780000 3362.432188 57.986483
52.784000 3363.858817 57.998783
52.788000 3335.214731 57.751318
52.792000 3424.534546 58.519523
52.796000 3355.669329 57.928139
52.800000 3333.616523 57.737479
52.804000 3356.809520 57.937980
52.808000 3383.671018 58.169331
52.812000 3427.345488 58.543535
52.816000 3352.875067 57.904016
52.820000 3343.011602 57.818782
52.824000 3343.572986 57.823637
52.828000 3364.424736 58.003661
52.832000 3394.280783 58.260456
52.836000 3437.922207 58.633797
52.840000 3327.413958 57.683741
52.844000 3410.117907 58.396215
52.848000 3447.496842 58.715388
52.852000 3422.525072 58.502351
52.856000 3338.598528 57.780607
52.860000 3381.152073 58.147675
52.864000 3302.611229 57.468350
52.868000 3394.223461 58.259964
52.872000 3331.090432 57.715600
52.876000 3292.073255 57.376592
52.880000 3351.598285 57.892990
52.884000 3310.388652 57.535977
52.888000 3312.244539 57.552103
52.892000 3279.865265 57.270108
52.896000 3283.503496 57.301863
52.900000 3430.731202 58.572444
52.904000 3276.091103 57.237148
52.908000 3263.427609 57.126418
52.912000 3333.047574 57.732552
52.916000 3326.338097 57.674415
52.920000 3273.440495 57.213989
52.924000 3249.144178 57.001265
52.928000 3360.548998 57.970242
52.932000 3310.027794 57.532841
52.936000 3318.511743 57.606525
52.940000 3309.390847 57.527305
52.944000 3438.485340 58.638599
52.948000 3380.497127 58.142043
52.952000 3353.767195 57.911719
52.956000 3413.019618 58.421055
52.960000 3423.021339 58.506592
52.964000 3402.499238 58.330946
52.968000 3343.273345 57.821046
52.972000 3382.235893 58.156994
52.976000 3461.000931 58.830272
52.980000 3429.449581 58.561503
52.984000 3452.180305 58.755258
52.988000 3418.817240 58.470653
52.992000 3415.210919 58.439806
52.996000 3397.552506 58.288528
53.000000 3400.954740 58.317705
53.004000 3410.003909 58.395239
53.008000 3329.042263 57.697853
53.012000 3413.929111 58.428838
53.016000 3373.766209 58.084130
53.020000 3330.651452 57.711796
53.024000 3325.946738 57.671022
53.028000 3345.966306 57.844328
53.032000 3388.707438 58.212605
53.036000 3318.666406 57.607868
53.040000 3339.877328 57.791672
53.044000 3306.777155 57.504584
53.048000 3327.168842 57.681616
53.052000 3273.707383 57.216321
53.056000 3259.176831 57.089201
53.060000 3334.056510 57.741289
53.064000 3287.953804 57.340682
53.068000 3260.381891 57.099754
53.072000 3222.178471 56.764236
53.076000 3404.104927 58.344708
53.080000 3360.739953 57.971889
53.084000 3288.482480 57.345292
53.088000 3321.218109 57.630010
53.092000 3310.733955 57.538978
53.096000 3284.218855 57.308105
53.100000 3330.188549 57.707786
53.104000 3264.376090 57.134719
53.108000 3309.537417 57.528579
53.112000 3282.219287 57.290656
53.116000 3371.023133 58.060513
53.120000 3426.740613 58.538369
53.124000 3377.322073 58.114732
53.128000 3374.105459 58.087051
53.132000 3407.138505 58.370699
53.136000 3423.902001 58.514118
53.140000 3471.163931 58.916585
53.144000 3457.728096 58.802450
53.148000 3473.438230 58.935882
53.152000 3468.063116 58.890263
53.156000 3416.078971 58.447232
53.160000 3474.633582 58.946023
53.164000 3437.633023 58.631331
53.168000 3436.262083 58.619639
53.172000 3478.251990 58.976707
53.176000 3453.605279 58.767383
53.180000 3379.798339 58.136033
53.184000 3381.587750 58.151421
53.188000 3362.834709 57.989954
53.192000 3417.464686 58.459086
53.196000 3424.054594 58.515422
53.200000 3358.996433 57.956850
53.204000 3314.224055 57.569298
53.208000 3363.249489 57.993530
53.212000 3413.098003 58.421725
53.216000 3421.435527 58.493038
53.220000 3397.442085 58.287581
53.224000 3375.569073 58.099648
53.228000 3453.439005 58.765968
53.232000 3444.941145 58.693621
53.236000 3497.749739 59.141777
53.240000 3438.373269 58.637644
53.244000 3463.919772 58.855074
53.248000 3435.445540 58.612674
53.252000 3406.579228 58.365908
53.256000 3376.735045 58.109681
53.260000 3335.304443 57.752095
53.264000 3360.928526 57.973516
53.268000 3352.644569 57.902026
53.272000 3342.728023 57.816330
53.276000 3415.772303 58.444609
53.280000 3287.815086 57.339472
53.284000 3349.136868 57.871728
53.288000 3417.760916 58.461619
53.292000 3377.583705 58.116983
53.296000 3410.680386 58.401031
53.300000 3322.114761 57.637789
53.304000 3373.226837 58.079487
53.308000 3367.624462 58.031237
53.312000 3345.231839 57.837979
53.316000 3367.577210 58.030830
53.320000 3438.554341 58.639188
53.324000 3462.540127 58.843352
53.328000 3339.885957 57.791746
53.332000 3439.786984 58.649697
53.336000 3511.041001 59.254038
53.340000 3478.226491 58.976491
53.344000 3468.789670 58.896432
53.348000 3562.644382 59.687891
53.352000 3549.758603 59.579851
53.356000 3478.956070 58.982676
53.360000 3535.729065 59.461997
53.364000 3474.425086 58.944254
53.368000 3541.973423 59.514481
53.372000 3453.374601 58.765420
53.376000 3497.318448 59.138130
53.380000 3447.347178 58.714114
53.384000 3476.918210 58.965398
53.388000 3489.817783 59.074680
53.392000 3396.252396 58.277375
53.396000 3451.906816 58.752930
53.400000 3457.413443 58.799774
53.404000 3535.451278 59.459661
53.408000 3516.923917 59.303659
53.412000 3537.043701 59.473050
53.416000 3579.295261 59.827212
53.420000 3490.585596 59.081178
53.424000 3423.343087 58.509342
53.428000 3379.902023 58.136925
53.432000 3419.423061 58.475833
53.436000 3495.332994 59.121341
53.440000 3496.236422 59.128981
53.444000 3526.478020 59.384156
53.448000 3466.480032 58.876821
53.452000 3438.447817 58.638279
53.456000 3391.371056 58.235479
53.460000 3427.802449 58.547438
53.464000 3444.277391 58.687966
53.468000 3318.392971 57.605494
53.472000 3439.114439 58.643963
53.476000 3438.938891 58.642467
53.480000 3413.433440 58.424596
53.484000 3365.231896 58.010619
53.488000 3389.566352 58.219982
53.492000 3412.971512 58.420643
53.496000 3408.788907 58.384835
53.500000 3465.142173 58.865458
53.504000 3419.920447 58.480086
53.508000 3336.104633 57.759022
53.512000 3541.195495 59.507945
53.516000 3543.890309 59.530583
53.520000 3416.504055 58.450869
53.524000 3446.294728 58.705151
53.528000 3414.113830 58.430419
53.532000 3475.798722 58.955905
53.536000 3551.105652 59.591154
53.540000 3476.273436 58.959931
53.544000 3570.141905 59.750664
53.548000 3342.553781 57.814823
53.552000 3323.898880 57.653264
53.556000 3342.871577 57.817572
53.560000 3374.741747 58.092527
53.564000 3377.297491 58.114520
53.568000 3415.805080 58.444889
53.572000 3387.646432 58.203492
53.576000 3431.811544 58.581666
53.580000 3382.738293 58.161313
53.584000 3353.994143 57.913678
53.588000 3390.303144 58.226310
53.592000 3366.213186 58.019076
53.596000 3421.344980 58.492264
53.600000 3447.233188 58.713143
53.604000 3279.661076 57.268325
53.608000 3229.340021 56.827282
53.612000 3229.441369 56.828174
53.616000 3308.979148 57.523727
53.620000 3271.804493 57.199690
53.624000 3257.127464 57.071249
53.628000 3270.111963 57.184893
53.632000 3242.980476 56.947173
53.636000 3302.481605 57.467222
53.640000 3246.904782 56.981618
53.644000 3291.921883 57.375272
53.648000 3302.368287 57.466236
53.652000 3279.431461 57.266320
53.656000 3251.211928 57.019400
53.660000 3195.857059 56.531912
53.664000 3337.635614 57.772274
53.668000 3412.211590 58.414139
53.672000 3258.366581 57.082104
53.676000 3391.882907 58.239874
53.680000 3307.883809 57.514205
53.684000 3275.663977 57.233417
53.688000 3280.656641 57.277017
53.692000 3320.767615 57.626102
53.696000 3326.183923 57.673078
53.700000 3254.926212 57.051961
53.704000 3320.729459 57.625771
53.708000 3253.277083 57.037506
53.712000 3209.200479 56.649806
53.716000 3361.773489 57.980803
53.720000 3307.356243 57.509619
53.724000 3284.729305 57.312558
53.728000 3285.912962 57.322883
53.732000 3323.776919 57.652207
53.736000 3348.054032 57.862371
53.740000 3256.886360 57.069137
53.744000 3239.720522 56.918543
53.748000 3299.149177 57.438221
53.752000 3217.889007 56.726440
53.756000 3238.734373 56.909879
53.760000 3283.152329 57.298799
53.764000 3266.044184 57.149315
53.768000 3291.310620 57.369945
53.772000 3246.644665 56.979335
53.776000 3327.063082 57.680699
53.780000 3248.974276 56.999774
53.784000 3297.552302 57.424318
53.788000 3318.366630 57.605266
53.792000 3364.489752 58.004222
53.796000 3319.576258 57.615764
53.800000 3261.901676 57.113060
53.804000 3302.933724 57.471156
53.808000 3434.308863 58.602977
53.812000 3330.389183 57.709524
53.816000 3253.853873 57.042562
53.820000 3275.706947 57.233792
53.824000 3314.311419 57.570057
53.828000 3313.337044 57.561593
53.832000 3413.930264 58.428848
53.836000 3414.040990 58.429795
53.840000 3283.262988 57.299764
53.844000 3408.572265 58.382979
53.848000 3307.425770 57.510223
53.852000 3356.531034 57.935577
53.856000 3345.076125 57.836633
53.860000 3346.118712 57.845646
53.864000 3331.108331 57.715755
53.868000 3302.040880 57.463387
53.872000 3256.207356 57.063187
53.876000 3296.974980 57.419291
53.880000 3352.717061 57.902652
53.884000 3386.585041 58.194373
53.888000 3330.121373 57.707204
53.892000 3260.208677 57.098237
53.896000 3320.222504 57.621372
53.900000 3365.886690 58.016262
53.904000 3390.155976 58.225046
53.908000 3341.838701 57.808639
53.912000 3354.571742 57.918665
53.916000 3386.093159 58.190147
53.920000 3412.730902 58.418584
53.924000 3395.746468 58.273034
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:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4517762
_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_
_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
