-113.08813    -56.54177      0.00000      0.00000      0.00000      2.881    -0.2519   01        01a                                     
   -152.84564    -76.41882      0.00000      0.00000      0.00000      5.013     0.0243   02        02a                                     
   -379.50884   -189.73926      0.00000      0.00000      0.00000     19.021     0.2676   03        03a                                     
   -339.75514   -169.86500      0.00000      0.00000      0.00000     15.776    -0.2860   04        04a                                     
   -829.54591   -414.75729      0.00000      0.00000      0.00000     19.657    -0.9836   05        05a                                     
   -627.06174   -323.45616   -303.57917      0.00000      0.00000     16.573    -0.3614   06        06a       06b                           
   -921.31868   -467.22979   -454.06349      0.00000      0.00000     15.938    -0.7223   07        07a       07b                           
    -80.99052    -40.49480      0.00000      0.00000      0.00000      0.580     0.0532   08        08a                                     
   -157.11579    -78.55683      0.00000      0.00000      0.00000      1.342    -0.1304   09        09a                                     
   -272.67973   -232.18268    -40.49473      0.00000      0.00000      1.455     0.0071   10        10a       10b                           
   -464.36989   -232.18263      0.00000      0.00000      0.00000      2.903     0.2485   11        11a                                     
   -528.50742   -264.25018      0.00000      0.00000      0.00000      4.427     0.1720   12        12a                                     
   -829.53322   -414.75803      0.00000      0.00000      0.00000     10.764     0.9594   13        13a                                     
   -595.92130   -363.73124   -232.18271      0.00000      0.00000      4.609     0.0849   14        14a       14b                           
   -921.31387   -467.22966   -454.06437      0.00000      0.00000     12.450     0.7204   15        15a       15b                           
   -155.86174    -78.55681    -77.30234      0.00000      0.00000      1.630     0.1343   16        16a       16b                           
   -308.60781   -232.18266    -76.41883      0.00000      0.00000      3.966     0.6908   17        17a       17b                           
   -288.72876   -232.18267    -56.54176      0.00000      0.00000      2.714     0.4024   18        18a       18b                           
   -325.58906   -232.18265    -93.39886      0.00000      0.00000      4.741     0.2000   19        19a       19b                           
   -464.36962   -232.18267   -232.18261      0.00000      0.00000      2.724     0.0067   20        20a       20b                           
   -595.92329   -363.73119   -232.18267      0.00000      0.00000      5.919     0.2924   21        21a       21b                           
   -614.82135   -307.40535   -307.40535      0.00000      0.00000      6.682    -0.4146   22        22a       22b                           
0.34