Accuracy

Lu_(XAWVAS) r   7161 Lutetium complex, CCDC: XAWVAS (Geo)

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    #  Species Formula
  7151 Lutetium complex, CCDC: POGWEN (Geo)C44H67O5Lu
  7152 Lutetium complex, CCDC: XECQUR (Geo)C15H21N3O5Lu
  7153 Lutetium complex, CCDC: UFIROQ (Geo)C48H66N8O5Lu
  7154 Lu(III)O6 (LUTMHP) (Geo)C15H21O6Lu
  7155 Lu(III)O6 (LUTMHP)aC15H21O6Lu
  7156 Lu(III)O6 (LUTMHP)a (Geo)C33H57O6Lu
  7157 Lutetium complex, CCDC: XEWWAX (Geo)C10H20N2O6Lu
  7158 Lutetium complex, CCDC: XEWREW (Geo)C19H21N3O6Lu
  7159 Lutetium complex, CCDC: NIJHAP (Geo)C21H17N4O7Lu
  7160 Lutetium complex, CCDC: FOPPOP (Geo)H16O8Lu
  7161 Lutetium complex, CCDC: XAWVAS (Geo) C15H15N5O8Lu
  7162 LuN3O6 (BAGBUH) (Geo)C20H18N5O8Lu
  7163 LuN3O6 (BAGBUH)C20H18N5O8Lu
  7164 Lutetium complex, CCDC: BAGBUH (Geo)C20H18N5O8Lu
  7165 Lu(III)O8(3+) (QAKXAB) (Geo)C32H64N8O8Lu
  7166 Lu(III)(H2O)9(3+) (BUVVUJ) (Geo)H18O9Lu
  7167 Lu(III)(H2O)9(3+) (BUVVUJ)H18O9Lu
  7168 Lutetium complex, CCDC: BUVVUJ (Geo)H18O9Lu
  7169 Lutetium complex, CCDC: PUDTIR (Geo)C28H36N5O9Lu
  7170 Lutetium complex, CCDC: EFIZEY (Geo)C15H11N6O9Lu
  7171 Lutetium complex, CCDC: RADRIX (Geo)C20H16N7O9Lu


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 PM7 SPARKLES CHARGE=1.0
Lutetium complex, CCDC: XAWVAS
 <Lu-O2> <Lu-O3> <> <Lu-O4> <> <> <Lu-O5> <> <> <> <> <> <> <> <> <Lu-N8> GR=CCDC
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.26370051 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.27030051 +1   68.5718397 +1    0.0000000 +0     1     2     0
  O     2.37397604 +1   63.2088122 +1 -133.4580216 +1     1     2     3
  O     2.37599688 +1  113.7222529 +1   48.7481561 +1     1     2     3
  O     2.17258382 +1   61.5680545 +1   26.9522606 +1     5     1     2
  O     2.18129284 +1   62.2142009 +1   78.9197025 +1     4     1     2
  N     2.46828692 +1   70.8609535 +1  155.5143068 +1     1     2     3
  N     2.34432172 +1  137.1991607 +1  -33.6558549 +1     1     2     3
  N     2.20473790 +1  140.2924582 +1  173.5869076 +1     1     2     3
  C     1.36540241 +1  103.3939938 +1  146.1448800 +1    10     1     2
  C     1.39614621 +1  122.1217565 +1 -126.8126969 +1    11    10     1
  C     1.39795401 +1  117.9260532 +1    3.2122556 +1    12    11    10
  C     1.39422469 +1  120.4722291 +1    1.0248711 +1    13    12    11
  C     1.35989863 +1  108.7477004 +1   18.4905914 +1    10     1     2
  C     1.36976797 +1   96.9851281 +1  178.2968956 +1     9     1     2
  C     1.39415314 +1  123.3858765 +1 -124.9473888 +1    16     9     1
  C     1.39777698 +1  117.7749505 +1    0.7691492 +1    17    16     9
  C     1.39069548 +1  119.6575649 +1   -1.5353663 +1    18    17    16
  C     1.35192726 +1  117.2800727 +1   51.7842826 +1     9     1     2
  C     1.36254580 +1  108.5950805 +1  153.7245929 +1     8     1     2
  C     1.39726526 +1  122.7979801 +1  169.1200412 +1    21     8     1
  C     1.39693830 +1  118.0663749 +1   -0.8743516 +1    22    21     8
  C     1.38997964 +1  119.5178119 +1   -0.4391380 +1    23    22    21
  C     1.34686245 +1  131.2146851 +1  -41.3824007 +1     8     1     2
  N     1.26758180 +1   63.2122475 +1  112.9371048 +1     4     1     2
  N     1.26992675 +1   64.1551645 +1   62.0160929 +1     5     1     2
  O     1.24711555 +1  118.6403911 +1   91.8875955 +1    26     4     1
  O     1.23257834 +1  121.1130000 +1   96.7444238 +1    27     5     1
  H     1.09434863 +1  120.3074432 +1 -178.6576955 +1    12    11    10
  H     1.09899210 +1  119.6509483 +1  179.6324643 +1    13    12    11
  H     1.09360447 +1  121.3246314 +1  176.7905433 +1    14    13    12
  H     1.09271405 +1  120.5106898 +1  179.8451066 +1    17    16     9
  H     1.09698579 +1  119.8433749 +1  178.7995067 +1    18    17    16
  H     1.09296970 +1  120.9624457 +1 -178.9081289 +1    19    18    17
  H     1.10253951 +1  115.8411064 +1  -70.3124225 +1    20     9     1
  H     1.09157389 +1  120.5492414 +1 -179.8375553 +1    22    21     8
  H     1.09631994 +1  119.9361696 +1 -179.9210818 +1    23    22    21
  H     1.09280513 +1  121.1710633 +1 -179.1430133 +1    24    23    22
  H     1.09953185 +1  116.1574315 +1   14.1392370 +1    25     8     1
  H     0.99335834 +1  126.3872395 +1  124.4417867 +1     2     1     3
  H     0.98392588 +1  131.3502593 +1  -50.3318742 +1     2     1     3
  H     0.99172797 +1  126.3330690 +1   98.9181084 +1     3     1     2
  H     0.98793950 +1  125.5961532 +1  -50.3608729 +1     3     1     2