data_1_Ni3_6h2o_NU1000_M7_cellopt
_audit_creation_date              2017-09-13
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    39.9510
_cell_length_b                    39.9510
_cell_length_c                    16.6140
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 60.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
H1     H     0.08624   0.35603   0.24526   0.00000  Uiso   1.00
H2     H     0.13887   0.30373   0.16366   0.00000  Uiso   1.00
H3     H     0.22280   0.32183   0.28881   0.00000  Uiso   1.00
H4     H     0.16988   0.37391   0.37061   0.00000  Uiso   1.00
H5     H     0.16479   0.33520   0.07298   0.00000  Uiso   1.00
H6     H     0.91477   0.64605   0.24780   0.00000  Uiso   1.00
H7     H     0.86267   0.69739   0.16358   0.00000  Uiso   1.00
H8     H     0.77758   0.68369   0.29553   0.00000  Uiso   1.00
H9     H     0.82999   0.63267   0.37999   0.00000  Uiso   1.00
H10    H     0.83652   0.66623   0.07618   0.00000  Uiso   1.00
H11    H     0.24671   0.24789   0.27844   0.00000  Uiso   1.00
H12    H     0.91489   0.64360   0.75385   0.00000  Uiso   1.00
H13    H     0.86312   0.69464   0.83899   0.00000  Uiso   1.00
H14    H     0.77770   0.68057   0.70923   0.00000  Uiso   1.00
H15    H     0.82975   0.63008   0.62344   0.00000  Uiso   1.00
H16    H     0.83661   0.66523   0.92944   0.00000  Uiso   1.00
H17    H     0.75486   0.48987   0.72164   0.00000  Uiso   1.00
H18    H     0.99827   0.39985   0.48557   0.00000  Uiso   1.00
H19    H     0.08660   0.35481   0.75618   0.00000  Uiso   1.00
H20    H     0.13949   0.30223   0.83675   0.00000  Uiso   1.00
H21    H     0.22301   0.32090   0.71145   0.00000  Uiso   1.00
H22    H     0.16982   0.37318   0.63047   0.00000  Uiso   1.00
H23    H     0.16501   0.33475   0.92618   0.00000  Uiso   1.00
H24    H     0.97832   0.40115   0.59715   0.00000  Uiso   1.00
H25    H     0.97231   0.40809   0.40430   0.00000  Uiso   1.00
H26    H     0.94463   0.52713   0.67305   0.00000  Uiso   1.00
H27    H     0.05598   0.40092   0.49969   0.00000  Uiso   1.00
H28    H     0.55289   0.08569   0.23577   0.00000  Uiso   1.00
H29    H     0.55313   0.13838   0.15491   0.00000  Uiso   1.00
H30    H     0.45774   0.22314   0.29526   0.00000  Uiso   1.00
H31    H     0.45861   0.17018   0.37685   0.00000  Uiso   1.00
H32    H     0.49461   0.16767   0.07231   0.00000  Uiso   1.00
H33    H     0.44074   0.91222   0.25062   0.00000  Uiso   1.00
H34    H     0.44274   0.86016   0.16450   0.00000  Uiso   1.00
H35    H     0.54268   0.77567   0.29438   0.00000  Uiso   1.00
H36    H     0.54029   0.82821   0.38037   0.00000  Uiso   1.00
H37    H     0.50096   0.83380   0.07571   0.00000  Uiso   1.00
H38    H     0.50703   0.24559   0.27783   0.00000  Uiso   1.00
H39    H     0.44235   0.91467   0.75993   0.00000  Uiso   1.00
H40    H     0.44326   0.86242   0.84383   0.00000  Uiso   1.00
H41    H     0.53983   0.77733   0.70667   0.00000  Uiso   1.00
H42    H     0.53827   0.82994   0.62247   0.00000  Uiso   1.00
H43    H     0.50049   0.83441   0.92890   0.00000  Uiso   1.00
H44    H     0.75437   0.75211   0.72328   0.00000  Uiso   1.00
H45    H     0.60176   0.99841   0.48593   0.00000  Uiso   1.00
H46    H     0.55464   0.08843   0.75827   0.00000  Uiso   1.00
H47    H     0.55360   0.14163   0.83942   0.00000  Uiso   1.00
H48    H     0.45359   0.22488   0.70792   0.00000  Uiso   1.00
H49    H     0.45518   0.17136   0.62662   0.00000  Uiso   1.00
H50    H     0.49381   0.16854   0.92556   0.00000  Uiso   1.00
H51    H     0.62042   0.97796   0.60037   0.00000  Uiso   1.00
H52    H     0.61975   0.97210   0.40634   0.00000  Uiso   1.00
H53    H     0.52705   0.94831   0.67827   0.00000  Uiso   1.00
H54    H     0.54216   0.05681   0.49944   0.00000  Uiso   1.00
H55    H     0.35600   0.55789   0.24547   0.00000  Uiso   1.00
H56    H     0.30360   0.55786   0.16377   0.00000  Uiso   1.00
H57    H     0.32151   0.45569   0.28808   0.00000  Uiso   1.00
H58    H     0.37371   0.45622   0.36991   0.00000  Uiso   1.00
H59    H     0.33504   0.50021   0.07271   0.00000  Uiso   1.00
H60    H     0.64422   0.44051   0.24659   0.00000  Uiso   1.00
H61    H     0.69517   0.44098   0.16087   0.00000  Uiso   1.00
H62    H     0.68395   0.53843   0.29424   0.00000  Uiso   1.00
H63    H     0.63332   0.53728   0.38036   0.00000  Uiso   1.00
H64    H     0.66596   0.49772   0.07288   0.00000  Uiso   1.00
H65    H     0.24722   0.50630   0.27784   0.00000  Uiso   1.00
H66    H     0.64308   0.44155   0.75449   0.00000  Uiso   1.00
H67    H     0.69487   0.44134   0.83861   0.00000  Uiso   1.00
H68    H     0.68392   0.53851   0.70454   0.00000  Uiso   1.00
H69    H     0.63258   0.53796   0.61988   0.00000  Uiso   1.00
H70    H     0.66591   0.49782   0.92616   0.00000  Uiso   1.00
H71    H     0.49083   0.75494   0.72322   0.00000  Uiso   1.00
H72    H     0.39997   0.60184   0.48560   0.00000  Uiso   1.00
H73    H     0.35475   0.55875   0.75543   0.00000  Uiso   1.00
H74    H     0.30207   0.55853   0.83598   0.00000  Uiso   1.00
H75    H     0.32120   0.45590   0.71189   0.00000  Uiso   1.00
H76    H     0.37359   0.45670   0.63099   0.00000  Uiso   1.00
H77    H     0.33474   0.50029   0.92589   0.00000  Uiso   1.00
H78    H     0.40121   0.62050   0.59710   0.00000  Uiso   1.00
H79    H     0.40783   0.61983   0.40435   0.00000  Uiso   1.00
H80    H     0.52720   0.52806   0.67332   0.00000  Uiso   1.00
H81    H     0.40093   0.54311   0.49959   0.00000  Uiso   1.00
H82    H     0.08607   0.55783   0.75472   0.00000  Uiso   1.00
H83    H     0.13850   0.55780   0.83641   0.00000  Uiso   1.00
H84    H     0.22279   0.45582   0.71166   0.00000  Uiso   1.00
H85    H     0.17006   0.45635   0.62983   0.00000  Uiso   1.00
H86    H     0.16474   0.50020   0.92730   0.00000  Uiso   1.00
H87    H     0.91494   0.44026   0.75255   0.00000  Uiso   1.00
H88    H     0.86336   0.44075   0.83769   0.00000  Uiso   1.00
H89    H     0.77744   0.53860   0.70475   0.00000  Uiso   1.00
H90    H     0.82937   0.53741   0.61916   0.00000  Uiso   1.00
H91    H     0.83633   0.49705   0.92614   0.00000  Uiso   1.00
H92    H     0.24647   0.50632   0.72216   0.00000  Uiso   1.00
H93    H     0.91533   0.43982   0.24561   0.00000  Uiso   1.00
H94    H     0.86371   0.44009   0.16076   0.00000  Uiso   1.00
H95    H     0.77770   0.53774   0.29400   0.00000  Uiso   1.00
H96    H     0.82962   0.53672   0.37938   0.00000  Uiso   1.00
H97    H     0.83649   0.49672   0.07286   0.00000  Uiso   1.00
H98    H     0.75408   0.75555   0.27865   0.00000  Uiso   1.00
H99    H     0.99818   0.60183   0.51438   0.00000  Uiso   1.00
H100   H     0.08649   0.55873   0.24452   0.00000  Uiso   1.00
H101   H     0.13938   0.55850   0.16396   0.00000  Uiso   1.00
H102   H     0.22289   0.45594   0.28822   0.00000  Uiso   1.00
H103   H     0.16970   0.45675   0.36914   0.00000  Uiso   1.00
H104   H     0.16496   0.50028   0.07411   0.00000  Uiso   1.00
H105   H     0.97832   0.62044   0.40285   0.00000  Uiso   1.00
H106   H     0.97236   0.61988   0.59568   0.00000  Uiso   1.00
H107   H     0.94455   0.52796   0.32668   0.00000  Uiso   1.00
H108   H     0.05588   0.54316   0.50047   0.00000  Uiso   1.00
H109   H     0.55761   0.35565   0.75478   0.00000  Uiso   1.00
H110   H     0.55671   0.30370   0.83653   0.00000  Uiso   1.00
H111   H     0.45387   0.32329   0.71267   0.00000  Uiso   1.00
H112   H     0.45533   0.37494   0.63059   0.00000  Uiso   1.00
H113   H     0.49975   0.33545   0.92824   0.00000  Uiso   1.00
H114   H     0.44060   0.64478   0.75342   0.00000  Uiso   1.00
H115   H     0.44171   0.69548   0.83887   0.00000  Uiso   1.00
H116   H     0.53938   0.68329   0.70478   0.00000  Uiso   1.00
H117   H     0.53758   0.63293   0.61898   0.00000  Uiso   1.00
H118   H     0.49873   0.66526   0.92611   0.00000  Uiso   1.00
H119   H     0.50343   0.24899   0.72230   0.00000  Uiso   1.00
H120   H     0.44173   0.64335   0.24582   0.00000  Uiso   1.00
H121   H     0.44262   0.69453   0.16116   0.00000  Uiso   1.00
H122   H     0.54111   0.68121   0.29378   0.00000  Uiso   1.00
H123   H     0.53941   0.63056   0.37902   0.00000  Uiso   1.00
H124   H     0.49921   0.66466   0.07287   0.00000  Uiso   1.00
H125   H     0.75520   0.48922   0.27719   0.00000  Uiso   1.00
H126   H     0.60185   0.39996   0.51444   0.00000  Uiso   1.00
H127   H     0.55871   0.35465   0.24414   0.00000  Uiso   1.00
H128   H     0.55848   0.30194   0.16389   0.00000  Uiso   1.00
H129   H     0.45665   0.32026   0.29014   0.00000  Uiso   1.00
H130   H     0.45745   0.37270   0.37073   0.00000  Uiso   1.00
H131   H     0.50059   0.33455   0.07499   0.00000  Uiso   1.00
H132   H     0.62053   0.40115   0.40292   0.00000  Uiso   1.00
H133   H     0.61986   0.40777   0.59574   0.00000  Uiso   1.00
H134   H     0.52812   0.52713   0.32670   0.00000  Uiso   1.00
H135   H     0.54309   0.40092   0.50050   0.00000  Uiso   1.00
H136   H     0.35768   0.08603   0.75910   0.00000  Uiso   1.00
H137   H     0.30554   0.13864   0.84110   0.00000  Uiso   1.00
H138   H     0.32050   0.22296   0.70923   0.00000  Uiso   1.00
H139   H     0.37247   0.17001   0.62728   0.00000  Uiso   1.00
H140   H     0.33637   0.16608   0.92842   0.00000  Uiso   1.00
H141   H     0.64765   0.91215   0.75103   0.00000  Uiso   1.00
H142   H     0.69789   0.85996   0.83667   0.00000  Uiso   1.00
H143   H     0.68042   0.77589   0.71038   0.00000  Uiso   1.00
H144   H     0.62986   0.82860   0.62516   0.00000  Uiso   1.00
H145   H     0.66553   0.83436   0.92611   0.00000  Uiso   1.00
H146   H     0.24741   0.24621   0.72287   0.00000  Uiso   1.00
H147   H     0.64448   0.91462   0.24777   0.00000  Uiso   1.00
H148   H     0.69554   0.86294   0.16266   0.00000  Uiso   1.00
H149   H     0.68105   0.77746   0.29093   0.00000  Uiso   1.00
H150   H     0.62974   0.82959   0.37559   0.00000  Uiso   1.00
H151   H     0.66538   0.83529   0.07288   0.00000  Uiso   1.00
H152   H     0.49300   0.75234   0.27859   0.00000  Uiso   1.00
H153   H     0.40019   0.99827   0.51457   0.00000  Uiso   1.00
H154   H     0.35693   0.08756   0.24620   0.00000  Uiso   1.00
H155   H     0.30489   0.13978   0.16298   0.00000  Uiso   1.00
H156   H     0.31958   0.22481   0.29265   0.00000  Uiso   1.00
H157   H     0.37124   0.17229   0.37617   0.00000  Uiso   1.00
H158   H     0.33616   0.16656   0.07508   0.00000  Uiso   1.00
H159   H     0.40083   0.97856   0.40275   0.00000  Uiso   1.00
H160   H     0.40817   0.97211   0.59506   0.00000  Uiso   1.00
H161   H     0.52471   0.94673   0.32880   0.00000  Uiso   1.00
H162   H     0.40112   0.05650   0.50266   0.00000  Uiso   1.00
C163   C     0.09356   0.40001   0.36057   0.00000  Uiso   1.00
C164   C     0.12485   0.36843   0.31225   0.00000  Uiso   1.00
C165   C     0.11620   0.34852   0.25376   0.00000  Uiso   1.00
C166   C     0.14566   0.31941   0.20823   0.00000  Uiso   1.00
C167   C     0.18450   0.30944   0.21987   0.00000  Uiso   1.00
C168   C     0.19292   0.32916   0.27960   0.00000  Uiso   1.00
C169   C     0.16353   0.35831   0.32509   0.00000  Uiso   1.00
C170   C     0.21627   0.27850   0.17213   0.00000  Uiso   1.00
C171   C     0.21611   0.27867   0.08657   0.00000  Uiso   1.00
C172   C     0.18696   0.31018   0.04102   0.00000  Uiso   1.00
C173   C     0.90663   0.60432   0.36726   0.00000  Uiso   1.00
C174   C     0.87552   0.63623   0.31894   0.00000  Uiso   1.00
C175   C     0.88462   0.65461   0.25780   0.00000  Uiso   1.00
C176   C     0.85546   0.68303   0.21045   0.00000  Uiso   1.00
C177   C     0.81646   0.69384   0.22300   0.00000  Uiso   1.00
C178   C     0.80758   0.67575   0.28556   0.00000  Uiso   1.00
C179   C     0.83667   0.64724   0.33270   0.00000  Uiso   1.00
C180   C     0.78490   0.72402   0.17354   0.00000  Uiso   1.00
C181   C     0.78522   0.72293   0.08795   0.00000  Uiso   1.00
C182   C     0.81442   0.69098   0.04337   0.00000  Uiso   1.00
C183   C     0.24730   0.24743   0.04387   0.00000  Uiso   1.00
C184   C     0.24731   0.24823   0.21295   0.00000  Uiso   1.00
C185   C     0.90650   0.60244   0.63349   0.00000  Uiso   1.00
C186   C     0.87548   0.63385   0.68309   0.00000  Uiso   1.00
C187   C     0.88473   0.65208   0.74435   0.00000  Uiso   1.00
C188   C     0.85572   0.68030   0.79239   0.00000  Uiso   1.00
C189   C     0.81666   0.69106   0.78066   0.00000  Uiso   1.00
C190   C     0.80769   0.67282   0.71852   0.00000  Uiso   1.00
C191   C     0.83662   0.64458   0.67058   0.00000  Uiso   1.00
C192   C     0.78508   0.72168   0.82950   0.00000  Uiso   1.00
C193   C     0.78531   0.72175   0.91518   0.00000  Uiso   1.00
C194   C     0.81447   0.69041   0.96111   0.00000  Uiso   1.00
C195   C     0.75451   0.49061   0.95615   0.00000  Uiso   1.00
C196   C     0.75426   0.49109   0.78711   0.00000  Uiso   1.00
C197   C     0.09349   0.39926   0.64119   0.00000  Uiso   1.00
C198   C     0.12497   0.36755   0.68920   0.00000  Uiso   1.00
C199   C     0.11652   0.34739   0.74744   0.00000  Uiso   1.00
C200   C     0.14613   0.31809   0.79235   0.00000  Uiso   1.00
C201   C     0.18494   0.30822   0.78045   0.00000  Uiso   1.00
C202   C     0.19317   0.32814   0.72089   0.00000  Uiso   1.00
C203   C     0.16362   0.35743   0.67592   0.00000  Uiso   1.00
C204   C     0.21671   0.27742   0.82846   0.00000  Uiso   1.00
C205   C     0.21636   0.27812   0.91403   0.00000  Uiso   1.00
C206   C     0.18709   0.30993   0.95879   0.00000  Uiso   1.00
C207   C     0.50606   0.09342   0.36033   0.00000  Uiso   1.00
C208   C     0.50583   0.12482   0.31119   0.00000  Uiso   1.00
C209   C     0.53234   0.11592   0.24814   0.00000  Uiso   1.00
C210   C     0.53209   0.14541   0.20287   0.00000  Uiso   1.00
C211   C     0.50522   0.18453   0.21896   0.00000  Uiso   1.00
C212   C     0.47890   0.19310   0.28269   0.00000  Uiso   1.00
C213   C     0.47914   0.16368   0.32811   0.00000  Uiso   1.00
C214   C     0.50460   0.21630   0.17154   0.00000  Uiso   1.00
C215   C     0.50330   0.21694   0.08595   0.00000  Uiso   1.00
C216   C     0.49871   0.18909   0.04037   0.00000  Uiso   1.00
C217   C     0.48975   0.90513   0.36993   0.00000  Uiso   1.00
C218   C     0.49047   0.87342   0.32066   0.00000  Uiso   1.00
C219   C     0.46304   0.88224   0.25946   0.00000  Uiso   1.00
C220   C     0.46438   0.85310   0.21115   0.00000  Uiso   1.00
C221   C     0.49311   0.81423   0.22282   0.00000  Uiso   1.00
C222   C     0.52021   0.80557   0.28505   0.00000  Uiso   1.00
C223   C     0.51904   0.83474   0.33311   0.00000  Uiso   1.00
C224   C     0.49413   0.78281   0.17336   0.00000  Uiso   1.00
C225   C     0.49425   0.78329   0.08776   0.00000  Uiso   1.00
C226   C     0.49740   0.81221   0.04306   0.00000  Uiso   1.00
C227   C     0.50432   0.24766   0.04332   0.00000  Uiso   1.00
C228   C     0.50536   0.24661   0.21240   0.00000  Uiso   1.00
C229   C     0.49028   0.90663   0.63609   0.00000  Uiso   1.00
C230   C     0.49031   0.87547   0.68611   0.00000  Uiso   1.00
C231   C     0.46367   0.88450   0.74904   0.00000  Uiso   1.00
C232   C     0.46442   0.85523   0.79608   0.00000  Uiso   1.00
C233   C     0.49182   0.81612   0.78156   0.00000  Uiso   1.00
C234   C     0.51829   0.80738   0.71802   0.00000  Uiso   1.00
C235   C     0.51766   0.83657   0.67111   0.00000  Uiso   1.00
C236   C     0.49268   0.78443   0.82958   0.00000  Uiso   1.00
C237   C     0.49353   0.78411   0.91517   0.00000  Uiso   1.00
C238   C     0.49710   0.81256   0.96081   0.00000  Uiso   1.00
C239   C     0.75414   0.75314   0.95780   0.00000  Uiso   1.00
C240   C     0.75387   0.75186   0.78878   0.00000  Uiso   1.00
C241   C     0.50511   0.09482   0.64096   0.00000  Uiso   1.00
C242   C     0.50467   0.12674   0.68838   0.00000  Uiso   1.00
C243   C     0.53247   0.11839   0.74847   0.00000  Uiso   1.00
C244   C     0.53175   0.14811   0.79355   0.00000  Uiso   1.00
C245   C     0.50321   0.18690   0.77991   0.00000  Uiso   1.00
C246   C     0.47585   0.19503   0.71863   0.00000  Uiso   1.00
C247   C     0.47650   0.16533   0.67344   0.00000  Uiso   1.00
C248   C     0.50240   0.21856   0.82788   0.00000  Uiso   1.00
C249   C     0.50221   0.21806   0.91344   0.00000  Uiso   1.00
C250   C     0.49824   0.18960   0.95814   0.00000  Uiso   1.00
C251   C     0.39999   0.50643   0.36052   0.00000  Uiso   1.00
C252   C     0.36833   0.50681   0.31212   0.00000  Uiso   1.00
C253   C     0.34843   0.53547   0.25381   0.00000  Uiso   1.00
C254   C     0.31924   0.53530   0.20819   0.00000  Uiso   1.00
C255   C     0.30914   0.50650   0.21956   0.00000  Uiso   1.00
C256   C     0.32888   0.47823   0.27905   0.00000  Uiso   1.00
C257   C     0.35811   0.47830   0.32460   0.00000  Uiso   1.00
C258   C     0.27805   0.50596   0.17169   0.00000  Uiso   1.00
C259   C     0.27826   0.50597   0.08610   0.00000  Uiso   1.00
C260   C     0.30995   0.50326   0.04066   0.00000  Uiso   1.00
C261   C     0.60429   0.48917   0.36862   0.00000  Uiso   1.00
C262   C     0.63566   0.48881   0.31892   0.00000  Uiso   1.00
C263   C     0.65320   0.46177   0.25659   0.00000  Uiso   1.00
C264   C     0.68142   0.46238   0.20831   0.00000  Uiso   1.00
C265   C     0.69300   0.49001   0.22088   0.00000  Uiso   1.00
C266   C     0.67554   0.51673   0.28418   0.00000  Uiso   1.00
C267   C     0.64721   0.51627   0.33234   0.00000  Uiso   1.00
C268   C     0.72367   0.49064   0.17156   0.00000  Uiso   1.00
C269   C     0.72313   0.49106   0.08587   0.00000  Uiso   1.00
C270   C     0.69114   0.49432   0.04064   0.00000  Uiso   1.00
C271   C     0.24687   0.50641   0.04317   0.00000  Uiso   1.00
C272   C     0.24756   0.50551   0.21234   0.00000  Uiso   1.00
C273   C     0.60270   0.49078   0.63333   0.00000  Uiso   1.00
C274   C     0.63468   0.48973   0.68189   0.00000  Uiso   1.00
C275   C     0.65238   0.46254   0.74388   0.00000  Uiso   1.00
C276   C     0.68104   0.46279   0.79130   0.00000  Uiso   1.00
C277   C     0.69284   0.49023   0.77824   0.00000  Uiso   1.00
C278   C     0.67530   0.51699   0.71503   0.00000  Uiso   1.00
C279   C     0.64658   0.51687   0.66772   0.00000  Uiso   1.00
C280   C     0.72355   0.49087   0.82734   0.00000  Uiso   1.00
C281   C     0.72306   0.49119   0.91302   0.00000  Uiso   1.00
C282   C     0.69112   0.49437   0.95835   0.00000  Uiso   1.00
C283   C     0.49303   0.75309   0.95768   0.00000  Uiso   1.00
C284   C     0.49246   0.75388   0.78865   0.00000  Uiso   1.00
C285   C     0.39934   0.50721   0.64111   0.00000  Uiso   1.00
C286   C     0.36765   0.50743   0.68911   0.00000  Uiso   1.00
C287   C     0.34738   0.53619   0.74698   0.00000  Uiso   1.00
C288   C     0.31805   0.53593   0.79183   0.00000  Uiso   1.00
C289   C     0.30831   0.50691   0.78014   0.00000  Uiso   1.00
C290   C     0.32837   0.47857   0.72104   0.00000  Uiso   1.00
C291   C     0.35770   0.47877   0.67614   0.00000  Uiso   1.00
C292   C     0.27738   0.50613   0.82798   0.00000  Uiso   1.00
C293   C     0.27793   0.50604   0.91352   0.00000  Uiso   1.00
C294   C     0.30979   0.50330   0.95842   0.00000  Uiso   1.00
C295   C     0.09355   0.50644   0.63948   0.00000  Uiso   1.00
C296   C     0.12483   0.50684   0.68786   0.00000  Uiso   1.00
C297   C     0.11606   0.53545   0.74629   0.00000  Uiso   1.00
C298   C     0.14543   0.53527   0.79190   0.00000  Uiso   1.00
C299   C     0.18434   0.50652   0.78042   0.00000  Uiso   1.00
C300   C     0.19288   0.47831   0.72080   0.00000  Uiso   1.00
C301   C     0.16357   0.47838   0.67524   0.00000  Uiso   1.00
C302   C     0.21597   0.50598   0.82830   0.00000  Uiso   1.00
C303   C     0.21575   0.50598   0.91390   0.00000  Uiso   1.00
C304   C     0.18677   0.50325   0.95935   0.00000  Uiso   1.00
C305   C     0.90649   0.48918   0.63118   0.00000  Uiso   1.00
C306   C     0.87538   0.48878   0.68046   0.00000  Uiso   1.00
C307   C     0.88473   0.46162   0.74250   0.00000  Uiso   1.00
C308   C     0.85580   0.46223   0.79048   0.00000  Uiso   1.00
C309   C     0.81663   0.49000   0.77795   0.00000  Uiso   1.00
C310   C     0.80752   0.51680   0.71485   0.00000  Uiso   1.00
C311   C     0.83640   0.51632   0.66699   0.00000  Uiso   1.00
C312   C     0.78524   0.49078   0.82726   0.00000  Uiso   1.00
C313   C     0.78549   0.49098   0.91296   0.00000  Uiso   1.00
C314   C     0.81444   0.49381   0.95831   0.00000  Uiso   1.00
C315   C     0.24670   0.50641   0.95683   0.00000  Uiso   1.00
C316   C     0.24691   0.50552   0.78766   0.00000  Uiso   1.00
C317   C     0.90660   0.48908   0.36670   0.00000  Uiso   1.00
C318   C     0.87564   0.48820   0.31786   0.00000  Uiso   1.00
C319   C     0.88507   0.46102   0.25589   0.00000  Uiso   1.00
C320   C     0.85615   0.46153   0.20805   0.00000  Uiso   1.00
C321   C     0.81697   0.48924   0.22071   0.00000  Uiso   1.00
C322   C     0.80780   0.51602   0.28386   0.00000  Uiso   1.00
C323   C     0.83665   0.51563   0.33157   0.00000  Uiso   1.00
C324   C     0.78552   0.49016   0.17150   0.00000  Uiso   1.00
C325   C     0.78563   0.49065   0.08583   0.00000  Uiso   1.00
C326   C     0.81452   0.49362   0.04060   0.00000  Uiso   1.00
C327   C     0.75408   0.75375   0.04420   0.00000  Uiso   1.00
C328   C     0.75364   0.75461   0.21320   0.00000  Uiso   1.00
C329   C     0.09344   0.50722   0.35892   0.00000  Uiso   1.00
C330   C     0.12491   0.50745   0.31093   0.00000  Uiso   1.00
C331   C     0.11641   0.53618   0.25301   0.00000  Uiso   1.00
C332   C     0.14600   0.53592   0.20814   0.00000  Uiso   1.00
C333   C     0.18477   0.50691   0.21987   0.00000  Uiso   1.00
C334   C     0.19306   0.47859   0.27904   0.00000  Uiso   1.00
C335   C     0.16352   0.47880   0.32395   0.00000  Uiso   1.00
C336   C     0.21647   0.50613   0.17203   0.00000  Uiso   1.00
C337   C     0.21602   0.50603   0.08649   0.00000  Uiso   1.00
C338   C     0.18690   0.50329   0.04159   0.00000  Uiso   1.00
C339   C     0.50632   0.40010   0.63964   0.00000  Uiso   1.00
C340   C     0.50628   0.36873   0.68825   0.00000  Uiso   1.00
C341   C     0.53486   0.34854   0.74654   0.00000  Uiso   1.00
C342   C     0.53419   0.31962   0.79220   0.00000  Uiso   1.00
C343   C     0.50494   0.31013   0.78097   0.00000  Uiso   1.00
C344   C     0.47673   0.33019   0.72156   0.00000  Uiso   1.00
C345   C     0.47732   0.35912   0.67590   0.00000  Uiso   1.00
C346   C     0.50380   0.27933   0.82869   0.00000  Uiso   1.00
C347   C     0.50406   0.27932   0.91429   0.00000  Uiso   1.00
C348   C     0.50235   0.31048   0.96001   0.00000  Uiso   1.00
C349   C     0.48921   0.60431   0.63132   0.00000  Uiso   1.00
C350   C     0.48900   0.63572   0.68078   0.00000  Uiso   1.00
C351   C     0.46205   0.65350   0.74317   0.00000  Uiso   1.00
C352   C     0.46301   0.68160   0.79130   0.00000  Uiso   1.00
C353   C     0.49091   0.69280   0.77857   0.00000  Uiso   1.00
C354   C     0.51746   0.67518   0.71505   0.00000  Uiso   1.00
C355   C     0.51665   0.64699   0.66706   0.00000  Uiso   1.00
C356   C     0.49217   0.72307   0.82826   0.00000  Uiso   1.00
C357   C     0.49293   0.72211   0.91394   0.00000  Uiso   1.00
C358   C     0.49582   0.69016   0.95872   0.00000  Uiso   1.00
C359   C     0.50375   0.24824   0.95698   0.00000  Uiso   1.00
C360   C     0.50255   0.24931   0.78780   0.00000  Uiso   1.00
C361   C     0.49094   0.60247   0.36664   0.00000  Uiso   1.00
C362   C     0.49043   0.63401   0.31769   0.00000  Uiso   1.00
C363   C     0.46321   0.65204   0.25596   0.00000  Uiso   1.00
C364   C     0.46408   0.68030   0.20829   0.00000  Uiso   1.00
C365   C     0.49221   0.69119   0.22104   0.00000  Uiso   1.00
C366   C     0.51908   0.67323   0.28382   0.00000  Uiso   1.00
C367   C     0.51831   0.64496   0.33138   0.00000  Uiso   1.00
C368   C     0.49338   0.72165   0.17233   0.00000  Uiso   1.00
C369   C     0.49354   0.72139   0.08673   0.00000  Uiso   1.00
C370   C     0.49609   0.68982   0.04101   0.00000  Uiso   1.00
C371   C     0.75456   0.49049   0.04266   0.00000  Uiso   1.00
C372   C     0.75452   0.49057   0.21174   0.00000  Uiso   1.00
C373   C     0.50733   0.39918   0.35902   0.00000  Uiso   1.00
C374   C     0.50773   0.36727   0.31147   0.00000  Uiso   1.00
C375   C     0.53630   0.34713   0.25315   0.00000  Uiso   1.00
C376   C     0.53604   0.31775   0.20842   0.00000  Uiso   1.00
C377   C     0.50719   0.30779   0.22061   0.00000  Uiso   1.00
C378   C     0.47915   0.32761   0.28043   0.00000  Uiso   1.00
C379   C     0.47935   0.35699   0.32518   0.00000  Uiso   1.00
C380   C     0.50596   0.27717   0.17243   0.00000  Uiso   1.00
C381   C     0.50514   0.27823   0.08689   0.00000  Uiso   1.00
C382   C     0.50283   0.30997   0.04225   0.00000  Uiso   1.00
C383   C     0.39996   0.09350   0.64001   0.00000  Uiso   1.00
C384   C     0.36847   0.12482   0.68874   0.00000  Uiso   1.00
C385   C     0.34951   0.11609   0.74927   0.00000  Uiso   1.00
C386   C     0.32048   0.14554   0.79498   0.00000  Uiso   1.00
C387   C     0.30960   0.18452   0.78145   0.00000  Uiso   1.00
C388   C     0.32845   0.19300   0.71988   0.00000  Uiso   1.00
C389   C     0.35755   0.16360   0.67428   0.00000  Uiso   1.00
C390   C     0.27856   0.21624   0.82916   0.00000  Uiso   1.00
C391   C     0.27900   0.21631   0.91477   0.00000  Uiso   1.00
C392   C     0.31103   0.18783   0.96032   0.00000  Uiso   1.00
C393   C     0.60489   0.90507   0.63277   0.00000  Uiso   1.00
C394   C     0.63556   0.87356   0.68303   0.00000  Uiso   1.00
C395   C     0.65476   0.88228   0.74311   0.00000  Uiso   1.00
C396   C     0.68276   0.85307   0.79096   0.00000  Uiso   1.00
C397   C     0.69252   0.81427   0.77980   0.00000  Uiso   1.00
C398   C     0.67333   0.80574   0.71906   0.00000  Uiso   1.00
C399   C     0.64509   0.83497   0.67155   0.00000  Uiso   1.00
C400   C     0.72315   0.78284   0.82868   0.00000  Uiso   1.00
C401   C     0.72263   0.78361   0.91421   0.00000  Uiso   1.00
C402   C     0.69065   0.81273   0.95879   0.00000  Uiso   1.00
C403   C     0.24742   0.24715   0.95752   0.00000  Uiso   1.00
C404   C     0.24785   0.24692   0.78835   0.00000  Uiso   1.00
C405   C     0.60248   0.90626   0.36685   0.00000  Uiso   1.00
C406   C     0.63384   0.87529   0.31685   0.00000  Uiso   1.00
C407   C     0.65245   0.88453   0.25637   0.00000  Uiso   1.00
C408   C     0.68092   0.85557   0.20868   0.00000  Uiso   1.00
C409   C     0.69176   0.81650   0.22044   0.00000  Uiso   1.00
C410   C     0.67316   0.80750   0.28170   0.00000  Uiso   1.00
C411   C     0.64451   0.83642   0.32898   0.00000  Uiso   1.00
C412   C     0.72283   0.78503   0.17224   0.00000  Uiso   1.00
C413   C     0.72249   0.78476   0.08668   0.00000  Uiso   1.00
C414   C     0.69056   0.81327   0.04102   0.00000  Uiso   1.00
C415   C     0.49338   0.75271   0.04410   0.00000  Uiso   1.00
C416   C     0.49414   0.75193   0.21313   0.00000  Uiso   1.00
C417   C     0.39891   0.09559   0.36425   0.00000  Uiso   1.00
C418   C     0.36722   0.12688   0.31587   0.00000  Uiso   1.00
C419   C     0.34853   0.11773   0.25550   0.00000  Uiso   1.00
C420   C     0.31969   0.14691   0.20901   0.00000  Uiso   1.00
C421   C     0.30889   0.18592   0.22155   0.00000  Uiso   1.00
C422   C     0.32749   0.19480   0.28296   0.00000  Uiso   1.00
C423   C     0.35635   0.16568   0.32947   0.00000  Uiso   1.00
C424   C     0.27809   0.21732   0.17293   0.00000  Uiso   1.00
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C426   C     0.31092   0.18810   0.04256   0.00000  Uiso   1.00
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O454   O     0.48107   0.10448   0.58291   0.00000  Uiso   1.00
O455   O     0.41021   0.53129   0.34338   0.00000  Uiso   1.00
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O460   O     0.48541   0.48356   0.41147   0.00000  Uiso   1.00
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O463   O     0.51876   0.52092   0.62470   0.00000  Uiso   1.00
O464   O     0.53137   0.42889   0.50057   0.00000  Uiso   1.00
O465   O     0.40209   0.59993   0.42168   0.00000  Uiso   1.00
O466   O     0.40211   0.59781   0.57349   0.00000  Uiso   1.00
O467   O     0.41036   0.53124   0.66104   0.00000  Uiso   1.00
O468   O     0.41291   0.48306   0.58300   0.00000  Uiso   1.00
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O471   O     0.96902   0.55190   0.50067   0.00000  Uiso   1.00
O472   O     0.94146   0.46282   0.64579   0.00000  Uiso   1.00
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O476   O     0.89585   0.51693   0.41682   0.00000  Uiso   1.00
O477   O     0.96022   0.52079   0.37521   0.00000  Uiso   1.00
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O479   O     0.99796   0.59992   0.57834   0.00000  Uiso   1.00
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O483   O     0.53128   0.41020   0.65667   0.00000  Uiso   1.00
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O485   O     0.55186   0.47891   0.50092   0.00000  Uiso   1.00
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O487   O     0.51626   0.58778   0.57915   0.00000  Uiso   1.00
O488   O     0.48356   0.48540   0.58855   0.00000  Uiso   1.00
O489   O     0.46449   0.59393   0.35403   0.00000  Uiso   1.00
O490   O     0.51878   0.58539   0.41682   0.00000  Uiso   1.00
O491   O     0.52092   0.51875   0.37534   0.00000  Uiso   1.00
O492   O     0.42890   0.53136   0.49945   0.00000  Uiso   1.00
O493   O     0.59993   0.40209   0.57835   0.00000  Uiso   1.00
O494   O     0.59782   0.40210   0.42656   0.00000  Uiso   1.00
O495   O     0.53124   0.41034   0.33897   0.00000  Uiso   1.00
O496   O     0.48308   0.41288   0.41700   0.00000  Uiso   1.00
O497   O     0.41022   0.05842   0.65721   0.00000  Uiso   1.00
O498   O     0.41457   0.10420   0.58406   0.00000  Uiso   1.00
O499   O     0.47851   0.96943   0.50396   0.00000  Uiso   1.00
O500   O     0.59798   0.93948   0.64573   0.00000  Uiso   1.00
O501   O     0.58725   0.89531   0.58228   0.00000  Uiso   1.00
O502   O     0.48535   0.03130   0.59322   0.00000  Uiso   1.00
O503   O     0.59414   0.94127   0.35387   0.00000  Uiso   1.00
O504   O     0.58552   0.89568   0.41716   0.00000  Uiso   1.00
O505   O     0.51864   0.96033   0.37982   0.00000  Uiso   1.00
O506   O     0.53121   0.03989   0.50036   0.00000  Uiso   1.00
O507   O     0.40220   0.99792   0.57864   0.00000  Uiso   1.00
O508   O     0.40208   0.00007   0.42686   0.00000  Uiso   1.00
O509   O     0.41039   0.06060   0.34347   0.00000  Uiso   1.00
O510   O     0.41264   0.10616   0.42208   0.00000  Uiso   1.00
Zr511  Zr    0.00059   0.45661   0.39008   0.00000  Uiso   1.00
Zr512  Zr    0.99945   0.45412   0.60442   0.00000  Uiso   1.00
Zr513  Zr    0.54218   0.00105   0.39246   0.00000  Uiso   1.00
Zr514  Zr    0.54654   0.99959   0.60818   0.00000  Uiso   1.00
Zr515  Zr    0.45683   0.54259   0.39019   0.00000  Uiso   1.00
Zr516  Zr    0.45416   0.54639   0.60435   0.00000  Uiso   1.00
Zr517  Zr    0.00049   0.54260   0.60975   0.00000  Uiso   1.00
Zr518  Zr    0.99944   0.54635   0.39566   0.00000  Uiso   1.00
Zr519  Zr    0.54262   0.45679   0.60987   0.00000  Uiso   1.00
Zr520  Zr    0.54642   0.45411   0.39563   0.00000  Uiso   1.00
Zr521  Zr    0.45732   0.00065   0.61083   0.00000  Uiso   1.00
Zr522  Zr    0.45348   0.99993   0.39399   0.00000  Uiso   1.00
Zr523  Zr    0.07223   0.46385   0.50001   0.00000  Uiso   1.00
Zr524  Zr    0.92763   0.53593   0.49911   0.00000  Uiso   1.00
Zr525  Zr    0.46395   0.07213   0.50072   0.00000  Uiso   1.00
Zr526  Zr    0.53550   0.92837   0.50184   0.00000  Uiso   1.00
Zr527  Zr    0.46390   0.46384   0.49997   0.00000  Uiso   1.00
Zr528  Zr    0.53616   0.53607   0.50006   0.00000  Uiso   1.00
H529   H     0.46556   0.97069   1.24785   0.00000  Uiso   1.00
H530   H     0.44652   1.00248   0.77193   0.00000  Uiso   1.00
H531   H     0.56157   0.97348   1.24735   0.00000  Uiso   1.00
H532   H     0.57154   0.97308   0.75460   0.00000  Uiso   1.00
O533   O     0.54611   0.99377   0.73884   0.00000  Uiso   1.00
O534   O     0.46039   0.99594   1.26636   0.00000  Uiso   1.00
O535   O     0.46857   0.99805   0.73938   0.00000  Uiso   1.00
O536   O     0.53975   0.99761   1.26589   0.00000  Uiso   1.00
O537   O     0.47671   0.98975   0.91175   0.00000  Uiso   1.00
H538   H     0.44904   1.00755   0.91157   0.00000  Uiso   1.00
O539   O     0.52281   1.01864   1.09894   0.00000  Uiso   1.00
H540   H     0.55048   1.00599   1.10735   0.00000  Uiso   1.00
O541   O     0.54390   0.98529   0.91726   0.00000  Uiso   1.00
H542   H     0.55964   0.99748   0.91688   0.00000  Uiso   1.00
O543   O     0.46049   1.01469   1.09365   0.00000  Uiso   1.00
H544   H     0.44715   1.00005   1.09449   0.00000  Uiso   1.00
Ni545  Ni    0.50873   0.99405   0.82289   0.00000  Uiso   1.00
Ni546  Ni    0.49958   1.00395   1.00533   0.00000  Uiso   1.00
Ni547  Ni    0.49471   1.00748   1.19247   0.00000  Uiso   1.00
O548   O     0.52515   0.94161   1.16691   0.00000  Uiso   1.00
O549   O     0.45421   1.06838   1.20338   0.00000  Uiso   1.00
H550   H     0.44319   1.06573   1.15230   0.00000  Uiso   1.00
O551   O     0.53752   0.93529   1.00524   0.00000  Uiso   1.00
H552   H     0.55022   0.94662   0.97073   0.00000  Uiso   1.00
O553   O     0.47887   1.06464   0.98466   0.00000  Uiso   1.00
O554   O     0.53730   0.92703   0.81224   0.00000  Uiso   1.00
O555   O     0.48744   1.05629   0.81227   0.00000  Uiso   1.00
H556   H     0.55034   0.92303   1.18842   0.00000  Uiso   1.00
H557   H     0.52903   0.93960   1.10741   0.00000  Uiso   1.00
H558   H     0.43712   1.06710   1.24430   0.00000  Uiso   1.00
H559   H     0.51738   0.93682   0.96916   0.00000  Uiso   1.00
H560   H     0.48871   1.06652   0.93196   0.00000  Uiso   1.00
H561   H     0.49800   1.06083   1.02688   0.00000  Uiso   1.00
H562   H     0.46350   1.06558   0.78185   0.00000  Uiso   1.00
H563   H     0.50664   1.05355   0.77136   0.00000  Uiso   1.00
H564   H     0.56327   0.90671   0.79850   0.00000  Uiso   1.00
H565   H     0.51967   0.91826   0.79500   0.00000  Uiso   1.00
O566   O     0.99999   0.53129   0.73445   0.00000  Uiso   1.00
H567   H     1.02777   0.44653   0.75535   0.00000  Uiso   1.00
H568   H     1.00190   0.49312   0.74344   0.00000  Uiso   1.00
H569   H     1.02193   0.53029   0.76202   0.00000  Uiso   1.00
O570   O     1.00195   0.46668   0.73948   0.00000  Uiso   1.00
O571   O     0.99996   0.46870   1.26560   0.00000  Uiso   1.00
H572   H     1.02780   0.52564   1.24484   0.00000  Uiso   1.00
H573   H     1.00192   0.50494   1.25659   0.00000  Uiso   1.00
H574   H     1.02164   0.44774   1.23749   0.00000  Uiso   1.00
O575   O     1.00195   0.53134   1.26057   0.00000  Uiso   1.00
H576   H     0.44654   0.52566   0.75534   0.00000  Uiso   1.00
H577   H     0.49313   0.50494   0.74347   0.00000  Uiso   1.00
H578   H     0.53036   0.44777   0.76226   0.00000  Uiso   1.00
O579   O     0.46668   0.53135   0.73950   0.00000  Uiso   1.00
O580   O     0.53130   0.46870   0.73451   0.00000  Uiso   1.00
H581   H     0.52569   0.44652   1.24471   0.00000  Uiso   1.00
H582   H     0.50496   0.49310   1.25659   0.00000  Uiso   1.00
H583   H     0.44778   0.53033   1.23782   0.00000  Uiso   1.00
O584   O     0.46869   0.53130   1.26556   0.00000  Uiso   1.00
O585   O     0.53136   0.46668   1.26056   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
H1     C165    1.088   .     S
H2     C166    1.088   .     S
H3     C168    1.088   .     S
H4     C169    1.088   .     S
H5     C172    1.087   .     S
H6     C175    1.088   .     S
H7     C176    1.088   .     S
H8     C178    1.088   .     S
H9     C179    1.088   .     S
H10    C182    1.087   .     S
H11    C184    1.089   .     S
H12    C187    1.088   .     S
H13    C188    1.088   .     S
H14    C190    1.088   .     S
H15    C191    1.088   .     S
H16    C194    1.087   .     S
H17    C196    1.088   .     S
H18    O437    1.064   .     S
H19    C199    1.088   .     S
H20    C200    1.088   .     S
H21    C202    1.088   .     S
H22    C203    1.088   .     S
H23    C206    1.086   .     S
H24    O438    0.972   1_655 S
H25    O437    0.975   .     S
H26    O435    0.972   .     S
H27    O478    0.972   .     S
H28    C209    1.088   .     S
H29    C210    1.088   .     S
H30    C212    1.088   .     S
H31    C213    1.088   .     S
H32    C216    1.087   .     S
H33    C219    1.088   .     S
H34    C220    1.088   .     S
H35    C222    1.088   .     S
H36    C223    1.088   .     S
H37    C226    1.087   .     S
H38    C228    1.089   .     S
H39    C231    1.088   .     S
H40    C232    1.088   .     S
H41    C234    1.088   .     S
H42    C235    1.088   .     S
H43    C238    1.086   .     S
H44    C240    1.089   .     S
H45    O451    1.052   .     S
H46    C243    1.088   .     S
H47    C244    1.088   .     S
H48    C246    1.088   .     S
H49    C247    1.088   .     S
H50    C250    1.087   .     S
H51    O452    0.971   1_565 S
H52    O451    0.974   .     S
H53    O449    0.974   .     S
H54    O506    0.972   .     S
H55    C253    1.088   .     S
H56    C254    1.088   .     S
H57    C256    1.088   .     S
H58    C257    1.088   .     S
H59    C260    1.087   .     S
H60    C263    1.088   .     S
H61    C264    1.088   .     S
H62    C266    1.088   .     S
H63    C267    1.088   .     S
H64    C270    1.087   .     S
H65    C272    1.089   .     S
H66    C275    1.088   .     S
H67    C276    1.088   .     S
H68    C278    1.088   .     S
H69    C279    1.088   .     S
H70    C282    1.087   .     S
H71    C284    1.089   .     S
H72    O465    1.065   .     S
H73    C287    1.088   .     S
H74    C288    1.088   .     S
H75    C290    1.088   .     S
H76    C291    1.088   .     S
H77    C294    1.087   .     S
H78    O466    0.972   .     S
H79    O465    0.974   .     S
H80    O463    0.972   .     S
H81    O492    0.972   .     S
H82    C297    1.088   .     S
H83    C298    1.088   .     S
H84    C300    1.088   .     S
H85    C301    1.088   .     S
H86    C304    1.087   .     S
H87    C307    1.088   .     S
H88    C308    1.088   .     S
H89    C310    1.088   .     S
H90    C311    1.088   .     S
H91    C314    1.087   .     S
H92    C316    1.089   .     S
H93    C319    1.088   .     S
H94    C320    1.088   .     S
H95    C322    1.088   .     S
H96    C323    1.088   .     S
H97    C326    1.087   .     S
H98    C328    1.088   .     S
H99    O479    1.066   .     S
H100   C331    1.088   .     S
H101   C332    1.088   .     S
H102   C334    1.088   .     S
H103   C335    1.088   .     S
H104   C338    1.087   .     S
H105   O480    0.972   1_655 S
H106   O479    0.974   .     S
H107   O477    0.972   .     S
H108   O436    0.972   .     S
H109   C341    1.088   .     S
H110   C342    1.088   .     S
H111   C344    1.088   .     S
H112   C345    1.088   .     S
H113   C348    1.087   .     S
H114   C351    1.088   .     S
H115   C352    1.088   .     S
H116   C354    1.088   .     S
H117   C355    1.088   .     S
H118   C358    1.087   .     S
H119   C360    1.089   .     S
H120   C363    1.088   .     S
H121   C364    1.088   .     S
H122   C366    1.088   .     S
H123   C367    1.088   .     S
H124   C370    1.087   .     S
H125   C372    1.088   .     S
H126   O493    1.065   .     S
H127   C375    1.088   .     S
H128   C376    1.088   .     S
H129   C378    1.088   .     S
H130   C379    1.088   .     S
H131   C382    1.086   .     S
H132   O494    0.972   .     S
H133   O493    0.974   .     S
H134   O491    0.972   .     S
H135   O464    0.972   .     S
H136   C385    1.088   .     S
H137   C386    1.088   .     S
H138   C388    1.088   .     S
H139   C389    1.088   .     S
H140   C392    1.087   .     S
H141   C395    1.088   .     S
H142   C396    1.088   .     S
H143   C398    1.088   .     S
H144   C399    1.088   .     S
H145   C402    1.087   .     S
H146   C404    1.089   .     S
H147   C407    1.088   .     S
H148   C408    1.088   .     S
H149   C410    1.088   .     S
H150   C411    1.088   .     S
H151   C414    1.087   .     S
H152   C416    1.088   .     S
H153   O507    1.067   .     S
H154   C419    1.088   .     S
H155   C420    1.088   .     S
H156   C422    1.088   .     S
H157   C423    1.088   .     S
H158   C426    1.087   .     S
H159   O508    0.972   1_565 S
H160   O507    0.974   .     S
H161   O505    0.970   .     S
H162   O450    0.971   .     S
C163   C164    1.491   .     S
C163   O427    1.281   .     S
C163   O428    1.281   .     S
C164   C165    1.404   .     S
C164   C169    1.404   .     S
C165   C166    1.393   .     S
C166   C167    1.409   .     S
C167   C168    1.408   .     S
C167   C170    1.483   .     S
C168   C169    1.392   .     S
C170   C171    1.421   .     S
C170   C184    1.400   .     S
C171   C172    1.431   .     S
C171   C183    1.435   .     S
C172   C206    1.366   1_554 S
C173   C174    1.493   .     S
C173   O430    1.282   .     S
C173   O431    1.279   .     S
C174   C175    1.404   .     S
C174   C179    1.404   .     S
C175   C176    1.394   .     S
C176   C177    1.409   .     S
C177   C178    1.409   .     S
C177   C180    1.483   .     S
C178   C179    1.392   .     S
C180   C181    1.423   .     S
C180   C328    1.400   .     S
C181   C182    1.432   .     S
C181   C327    1.435   .     S
C182   C194    1.367   1_554 S
C183   C403    1.435   1_554 S
C183   C425    1.435   .     S
C184   C424    1.400   .     S
C185   C186    1.495   .     S
C185   O433    1.280   .     S
C185   O434    1.281   .     S
C186   C187    1.404   .     S
C186   C191    1.404   .     S
C187   C188    1.394   .     S
C188   C189    1.410   .     S
C189   C190    1.409   .     S
C189   C192    1.484   .     S
C190   C191    1.392   .     S
C192   C193    1.423   .     S
C192   C240    1.401   .     S
C193   C194    1.431   .     S
C193   C239    1.436   .     S
C194   C182    1.367   1_556 S
C195   C281    1.437   .     S
C195   C313    1.437   .     S
C195   C371    1.437   1_556 S
C196   C280    1.401   .     S
C196   C312    1.401   .     S
C197   C198    1.493   .     S
C197   O439    1.284   .     S
C197   O440    1.279   .     S
C198   C199    1.404   .     S
C198   C203    1.404   .     S
C199   C200    1.393   .     S
C200   C201    1.409   .     S
C201   C202    1.408   .     S
C201   C204    1.483   .     S
C202   C203    1.393   .     S
C204   C205    1.422   .     S
C204   C404    1.400   .     S
C205   C206    1.431   .     S
C205   C403    1.434   .     S
C206   C172    1.366   1_556 S
C207   C208    1.493   .     S
C207   O441    1.274   .     S
C207   O442    1.284   .     S
C208   C209    1.403   .     S
C208   C213    1.404   .     S
C209   C210    1.394   .     S
C210   C211    1.410   .     S
C211   C212    1.408   .     S
C211   C214    1.484   .     S
C212   C213    1.393   .     S
C214   C215    1.423   .     S
C214   C228    1.402   .     S
C215   C216    1.431   .     S
C215   C227    1.435   .     S
C216   C250    1.366   1_554 S
C217   C218    1.497   .     S
C217   O444    1.280   .     S
C217   O445    1.279   .     S
C218   C219    1.404   .     S
C218   C223    1.403   .     S
C219   C220    1.393   .     S
C220   C221    1.409   .     S
C221   C222    1.409   .     S
C221   C224    1.484   .     S
C222   C223    1.394   .     S
C224   C225    1.422   .     S
C224   C416    1.399   .     S
C225   C226    1.431   .     S
C225   C415    1.436   .     S
C226   C238    1.367   1_554 S
C227   C359    1.435   1_554 S
C227   C381    1.434   .     S
C228   C380    1.401   .     S
C229   C230    1.496   .     S
C229   O447    1.280   .     S
C229   O448    1.276   .     S
C230   C231    1.404   .     S
C230   C235    1.405   .     S
C231   C232    1.394   .     S
C232   C233    1.410   .     S
C233   C234    1.409   .     S
C233   C236    1.483   .     S
C234   C235    1.392   .     S
C236   C237    1.422   .     S
C236   C284    1.401   .     S
C237   C238    1.431   .     S
C237   C283    1.435   .     S
C238   C226    1.367   1_556 S
C239   C327    1.436   1_556 S
C239   C401    1.435   .     S
C240   C400    1.399   .     S
C241   C242    1.492   .     S
C241   O453    1.279   .     S
C241   O454    1.277   .     S
C242   C243    1.404   .     S
C242   C247    1.404   .     S
C243   C244    1.392   .     S
C244   C245    1.409   .     S
C245   C246    1.408   .     S
C245   C248    1.481   .     S
C246   C247    1.393   .     S
C248   C249    1.422   .     S
C248   C360    1.400   .     S
C249   C250    1.432   .     S
C249   C359    1.434   .     S
C250   C216    1.366   1_556 S
C251   C252    1.493   .     S
C251   O455    1.281   .     S
C251   O456    1.280   .     S
C252   C253    1.404   .     S
C252   C257    1.404   .     S
C253   C254    1.394   .     S
C254   C255    1.409   .     S
C255   C256    1.408   .     S
C255   C258    1.484   .     S
C256   C257    1.393   .     S
C258   C259    1.422   .     S
C258   C272    1.401   .     S
C259   C260    1.431   .     S
C259   C271    1.435   .     S
C260   C294    1.366   1_554 S
C261   C262    1.495   .     S
C261   O458    1.284   .     S
C261   O459    1.282   .     S
C262   C263    1.405   .     S
C262   C267    1.404   .     S
C263   C264    1.394   .     S
C264   C265    1.409   .     S
C265   C266    1.410   .     S
C265   C268    1.485   .     S
C266   C267    1.393   .     S
C268   C269    1.424   .     S
C268   C372    1.400   .     S
C269   C270    1.431   .     S
C269   C371    1.437   .     S
C270   C282    1.367   1_554 S
C271   C315    1.435   1_554 S
C271   C337    1.434   .     S
C272   C336    1.400   .     S
C273   C274    1.494   .     S
C273   O461    1.280   .     S
C273   O462    1.281   .     S
C274   C275    1.404   .     S
C274   C279    1.404   .     S
C275   C276    1.394   .     S
C276   C277    1.410   .     S
C277   C278    1.410   .     S
C277   C280    1.484   .     S
C278   C279    1.393   .     S
C280   C281    1.424   .     S
C281   C282    1.431   .     S
C282   C270    1.367   1_556 S
C283   C357    1.437   .     S
C283   C415    1.436   1_556 S
C284   C356    1.401   .     S
C285   C286    1.493   .     S
C285   O467    1.283   .     S
C285   O468    1.278   .     S
C286   C287    1.403   .     S
C286   C291    1.404   .     S
C287   C288    1.393   .     S
C288   C289    1.409   .     S
C289   C290    1.408   .     S
C289   C292    1.482   .     S
C290   C291    1.393   .     S
C292   C293    1.421   .     S
C292   C316    1.400   .     S
C293   C294    1.432   .     S
C293   C315    1.434   .     S
C294   C260    1.366   1_556 S
C295   C296    1.493   .     S
C295   O469    1.281   .     S
C295   O470    1.281   .     S
C296   C297    1.404   .     S
C296   C301    1.404   .     S
C297   C298    1.394   .     S
C298   C299    1.409   .     S
C299   C300    1.408   .     S
C299   C302    1.484   .     S
C300   C301    1.393   .     S
C302   C303    1.422   .     S
C302   C316    1.401   .     S
C303   C304    1.431   .     S
C303   C315    1.435   .     S
C304   C338    1.366   1_556 S
C305   C306    1.495   .     S
C305   O472    1.284   .     S
C305   O473    1.282   .     S
C306   C307    1.405   .     S
C306   C311    1.404   .     S
C307   C308    1.394   .     S
C308   C309    1.410   .     S
C309   C310    1.410   .     S
C309   C312    1.485   .     S
C310   C311    1.393   .     S
C312   C313    1.424   .     S
C313   C314    1.431   .     S
C314   C326    1.367   1_556 S
C315   C271    1.435   1_556 S
C317   C318    1.494   .     S
C317   O475    1.281   .     S
C317   O476    1.280   .     S
C318   C319    1.404   .     S
C318   C323    1.404   .     S
C319   C320    1.394   .     S
C320   C321    1.410   .     S
C321   C322    1.410   .     S
C321   C324    1.484   .     S
C322   C323    1.393   .     S
C324   C325    1.423   .     S
C324   C372    1.401   .     S
C325   C326    1.431   .     S
C325   C371    1.436   .     S
C326   C314    1.367   1_554 S
C327   C239    1.436   1_554 S
C327   C413    1.436   .     S
C328   C412    1.400   .     S
C329   C330    1.492   .     S
C329   O481    1.284   .     S
C329   O482    1.278   .     S
C330   C331    1.404   .     S
C330   C335    1.404   .     S
C331   C332    1.393   .     S
C332   C333    1.409   .     S
C333   C334    1.408   .     S
C333   C336    1.482   .     S
C334   C335    1.393   .     S
C336   C337    1.421   .     S
C337   C338    1.432   .     S
C338   C304    1.366   1_554 S
C339   C340    1.491   .     S
C339   O483    1.281   .     S
C339   O484    1.281   .     S
C340   C341    1.404   .     S
C340   C345    1.405   .     S
C341   C342    1.394   .     S
C342   C343    1.410   .     S
C343   C344    1.408   .     S
C343   C346    1.483   .     S
C344   C345    1.392   .     S
C346   C347    1.422   .     S
C346   C360    1.401   .     S
C347   C348    1.431   .     S
C347   C359    1.435   .     S
C348   C382    1.366   1_556 S
C349   C350    1.496   .     S
C349   O486    1.284   .     S
C349   O487    1.281   .     S
C350   C351    1.405   .     S
C350   C355    1.404   .     S
C351   C352    1.394   .     S
C352   C353    1.410   .     S
C353   C354    1.410   .     S
C353   C356    1.485   .     S
C354   C355    1.393   .     S
C356   C357    1.424   .     S
C357   C358    1.431   .     S
C358   C370    1.367   1_556 S
C359   C227    1.435   1_556 S
C361   C362    1.491   .     S
C361   O489    1.279   .     S
C361   O490    1.280   .     S
C362   C363    1.404   .     S
C362   C367    1.404   .     S
C363   C364    1.394   .     S
C364   C365    1.409   .     S
C365   C366    1.409   .     S
C365   C368    1.481   .     S
C366   C367    1.391   .     S
C368   C369    1.422   .     S
C368   C416    1.400   .     S
C369   C370    1.431   .     S
C369   C415    1.435   .     S
C370   C358    1.367   1_554 S
C371   C195    1.437   1_554 S
C373   C374    1.493   .     S
C373   O495    1.284   .     S
C373   O496    1.279   .     S
C374   C375    1.404   .     S
C374   C379    1.404   .     S
C375   C376    1.394   .     S
C376   C377    1.409   .     S
C377   C378    1.408   .     S
C377   C380    1.483   .     S
C378   C379    1.393   .     S
C380   C381    1.422   .     S
C381   C382    1.432   .     S
C382   C348    1.366   1_554 S
C383   C384    1.493   .     S
C383   O497    1.280   .     S
C383   O498    1.279   .     S
C384   C385    1.404   .     S
C384   C389    1.405   .     S
C385   C386    1.393   .     S
C386   C387    1.410   .     S
C387   C388    1.408   .     S
C387   C390    1.483   .     S
C388   C389    1.393   .     S
C390   C391    1.423   .     S
C390   C404    1.401   .     S
C391   C392    1.431   .     S
C391   C403    1.435   .     S
C392   C426    1.366   1_556 S
C393   C394    1.497   .     S
C393   O500    1.278   .     S
C393   O501    1.276   .     S
C394   C395    1.405   .     S
C394   C399    1.404   .     S
C395   C396    1.393   .     S
C396   C397    1.409   .     S
C397   C398    1.408   .     S
C397   C400    1.482   .     S
C398   C399    1.394   .     S
C400   C401    1.421   .     S
C401   C402    1.431   .     S
C402   C414    1.366   1_556 S
C403   C183    1.435   1_556 S
C405   C406    1.497   .     S
C405   O503    1.284   .     S
C405   O504    1.274   .     S
C406   C407    1.405   .     S
C406   C411    1.404   .     S
C407   C408    1.394   .     S
C408   C409    1.409   .     S
C409   C410    1.409   .     S
C409   C412    1.484   .     S
C410   C411    1.393   .     S
C412   C413    1.422   .     S
C413   C414    1.431   .     S
C414   C402    1.366   1_554 S
C415   C283    1.436   1_554 S
C417   C418    1.493   .     S
C417   O509    1.281   .     S
C417   O510    1.278   .     S
C418   C419    1.404   .     S
C418   C423    1.403   .     S
C419   C420    1.393   .     S
C420   C421    1.409   .     S
C421   C422    1.408   .     S
C421   C424    1.482   .     S
C422   C423    1.392   .     S
C424   C425    1.422   .     S
C425   C426    1.432   .     S
C426   C392    1.366   1_554 S
O427   Zr511   2.258   .     S
O428   Zr523   2.213   .     S
O429   Zr511   2.126   1_655 S
O429   Zr512   2.077   .     S
O429   Zr524   2.041   .     S
O430   Zr518   2.270   .     S
O431   Zr524   2.248   .     S
O432   Zr511   2.078   .     S
O432   Zr518   2.125   1_455 S
O432   Zr523   2.050   .     S
O433   Zr517   2.301   1_655 S
O434   Zr524   2.226   .     S
O435   Zr512   2.277   .     S
O435   Zr517   2.253   1_655 S
O435   Zr524   2.371   .     S
O436   Zr517   2.290   .     S
O436   Zr518   2.240   1_455 S
O436   Zr523   2.336   .     S
O437   Zr511   2.295   1_655 S
O438   H24     0.972   1_455 S
O438   Zr512   2.128   1_455 S
O439   Zr512   2.318   1_455 S
O440   Zr523   2.254   .     S
O441   Zr513   2.260   .     S
O442   Zr525   2.214   .     S
O443   Zr513   2.119   1_565 S
O443   Zr514   2.115   .     S
O443   Zr526   2.043   .     S
O444   Zr522   2.342   .     S
O445   Zr526   2.241   .     S
O446   Zr513   2.056   .     S
O446   Zr522   2.138   1_545 S
O446   Zr525   2.056   .     S
O447   Zr521   2.329   1_565 S
O448   Zr526   2.245   .     S
O449   Zr514   2.278   .     S
O449   Zr521   2.241   1_565 S
O449   Zr526   2.330   .     S
O450   Zr521   2.295   .     S
O450   Zr522   2.264   1_545 S
O450   Zr525   2.325   .     S
O451   Zr513   2.306   1_565 S
O452   H51     0.971   1_545 S
O452   Zr514   2.117   1_545 S
O453   Zr514   2.335   1_545 S
O454   Zr525   2.211   .     S
O455   Zr515   2.262   .     S
O456   Zr527   2.215   .     S
O457   Zr515   2.126   .     S
O457   Zr516   2.074   .     S
O457   Zr528   2.045   .     S
O458   Zr520   2.270   .     S
O459   Zr528   2.232   .     S
O460   Zr515   2.073   .     S
O460   Zr520   2.127   .     S
O460   Zr527   2.049   .     S
O461   Zr519   2.300   .     S
O462   Zr528   2.217   .     S
O463   Zr516   2.277   .     S
O463   Zr519   2.256   .     S
O463   Zr528   2.358   .     S
O464   Zr519   2.290   .     S
O464   Zr520   2.241   .     S
O464   Zr527   2.335   .     S
O465   Zr515   2.301   .     S
O466   Zr516   2.130   .     S
O467   Zr516   2.318   .     S
O468   Zr527   2.254   .     S
O469   Zr517   2.265   .     S
O470   Zr523   2.216   .     S
O471   Zr517   2.130   1_655 S
O471   Zr518   2.074   .     S
O471   Zr524   2.049   .     S
O472   Zr512   2.270   .     S
O473   Zr524   2.230   .     S
O474   Zr512   2.128   1_455 S
O474   Zr517   2.073   .     S
O474   Zr523   2.049   .     S
O475   Zr511   2.323   1_655 S
O476   Zr524   2.241   .     S
O477   Zr511   2.259   1_655 S
O477   Zr518   2.283   .     S
O477   Zr524   2.348   .     S
O478   Zr511   2.290   .     S
O478   Zr512   2.242   1_455 S
O478   Zr523   2.335   .     S
O479   Zr517   2.301   1_655 S
O480   H105    0.972   1_455 S
O480   Zr518   2.131   1_455 S
O481   Zr518   2.318   1_455 S
O482   Zr523   2.253   .     S
O483   Zr519   2.262   .     S
O484   Zr527   2.213   .     S
O485   Zr519   2.126   .     S
O485   Zr520   2.075   .     S
O485   Zr528   2.043   .     S
O486   Zr516   2.273   .     S
O487   Zr528   2.233   .     S
O488   Zr516   2.127   .     S
O488   Zr519   2.074   .     S
O488   Zr527   2.050   .     S
O489   Zr515   2.300   .     S
O490   Zr528   2.216   .     S
O491   Zr515   2.255   .     S
O491   Zr520   2.278   .     S
O491   Zr528   2.359   .     S
O492   Zr515   2.289   .     S
O492   Zr516   2.241   .     S
O492   Zr527   2.337   .     S
O493   Zr519   2.300   .     S
O494   Zr520   2.129   .     S
O495   Zr520   2.318   .     S
O496   Zr527   2.252   .     S
O497   Zr521   2.262   .     S
O498   Zr525   2.219   .     S
O499   Zr521   2.090   1_565 S
O499   Zr522   2.146   .     S
O499   Zr526   2.035   .     S
O500   Zr514   2.333   .     S
O501   Zr526   2.253   .     S
O502   Zr514   2.132   1_545 S
O502   Zr521   2.052   .     S
O502   Zr525   2.088   .     S
O503   Zr513   2.338   1_565 S
O504   Zr526   2.252   .     S
O505   Zr513   2.259   1_565 S
O505   Zr522   2.284   .     S
O505   Zr526   2.310   .     S
O506   Zr513   2.266   .     S
O506   Zr514   2.278   1_545 S
O506   Zr525   2.328   .     S
O507   Zr521   2.321   1_565 S
O508   H159    0.972   1_545 S
O508   Zr522   2.122   1_545 S
O509   Zr522   2.317   1_545 S
O510   Zr525   2.229   .     S
Zr511  O475    2.323   1_455 S
Zr511  O477    2.259   1_455 S
Zr511  O429    2.126   1_455 S
Zr511  O437    2.295   1_455 S
Zr511  O571    2.121   1_454 S
Zr512  O474    2.128   1_655 S
Zr512  O478    2.242   1_655 S
Zr512  O438    2.128   1_655 S
Zr512  O439    2.318   1_655 S
Zr512  O570    2.312   .     S
Zr513  O503    2.338   1_545 S
Zr513  O505    2.259   1_545 S
Zr513  O443    2.119   1_545 S
Zr513  O451    2.306   1_545 S
Zr513  O536    2.113   1_544 S
Zr514  O452    2.117   1_565 S
Zr514  O506    2.278   1_565 S
Zr514  O502    2.132   1_565 S
Zr514  O453    2.335   1_565 S
Zr514  O533    2.184   .     S
Zr515  O584    2.122   1_554 S
Zr516  O579    2.313   .     S
Zr517  O471    2.130   1_455 S
Zr517  O479    2.301   1_455 S
Zr517  O433    2.301   1_455 S
Zr517  O435    2.253   1_455 S
Zr517  O566    2.123   1_455 S
Zr518  O481    2.318   1_655 S
Zr518  O432    2.125   1_655 S
Zr518  O436    2.240   1_655 S
Zr518  O480    2.131   1_655 S
Zr518  O575    2.312   1_554 S
Zr519  O580    2.122   .     S
Zr520  O585    2.313   1_554 S
Zr521  O499    2.090   1_545 S
Zr521  O507    2.321   1_545 S
Zr521  O447    2.329   1_545 S
Zr521  O449    2.241   1_545 S
Zr521  O535    2.174   1_545 S
Zr522  O446    2.138   1_565 S
Zr522  O509    2.317   1_565 S
Zr522  O450    2.264   1_565 S
Zr522  O508    2.122   1_565 S
Zr522  O534    2.134   1_554 S
H529   O534    0.973   .     S
H530   O535    0.972   .     S
H531   O536    0.971   .     S
H532   O533    0.972   .     S
O533   Ni545   2.040   .     S
O534   Zr522   2.134   1_556 S
O534   Ni547   2.057   .     S
O535   Zr521   2.174   1_565 S
O535   Ni545   2.066   .     S
O536   Zr513   2.113   1_566 S
O536   Ni547   2.042   .     S
O537   H538    0.970   .     S
O537   Ni545   2.016   .     S
O537   Ni546   2.023   .     S
O539   H540    0.969   .     S
O539   Ni546   2.042   .     S
O539   Ni547   2.092   .     S
O541   H542    0.969   .     S
O541   Ni545   2.016   .     S
O541   Ni546   2.124   .     S
O543   H544    0.969   .     S
O543   Ni546   2.026   .     S
O543   Ni547   2.062   .     S
Ni545  O554    2.334   .     S
Ni545  O555    2.196   .     S
Ni546  O551    2.380   .     S
Ni546  O553    2.162   .     S
Ni547  O548    2.320   .     S
Ni547  O549    2.153   .     S
O548   H556    0.972   .     S
O548   H557    0.998   .     S
O549   H550    0.986   .     S
O549   H558    0.982   .     S
O551   H552    1.010   .     S
O551   H559    0.981   .     S
O553   H560    0.978   .     S
O553   H561    0.991   .     S
O554   H564    0.972   .     S
O554   H565    0.974   .     S
O555   H562    0.976   .     S
O555   H563    0.989   .     S
O566   Zr517   2.123   1_655 S
O566   H569    0.972   .     S
H567   O570    0.975   .     S
H568   O570    1.057   .     S
O571   Zr511   2.121   1_656 S
O571   H574    0.972   .     S
H572   O575    0.975   .     S
H573   O575    1.057   .     S
O575   Zr518   2.312   1_556 S
H576   O579    0.975   .     S
H577   O579    1.058   .     S
H578   O580    0.972   .     S
H581   O585    0.975   .     S
H582   O585    1.057   .     S
H583   O584    0.972   .     S
O584   Zr515   2.122   1_556 S
O585   Zr520   2.313   1_556 S
