Accuracy

Gd_(PUZHUN) r   6875 Gadolinium complex, CCDC: PUZHUN (Geo)

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    #  Species Formula
  6865 Gadolinium complex, CCDC: BIFZEV (Geo)C10H18N2O11Gd
  6866 Gadolinium complex, CCDC: WAVPAK (Geo)C42H56N6O11Gd
  6867 Gadolinium complex, CCDC: ZAXQAQ (Geo)C27H34N7O11Gd
  6868 Gadolinium complex, CCDC: LANITB (Geo)H6N3O12Gd
  6869 Gadolinium complex, CCDC: YIYLAT (Geo)C22H28N3O12Gd
  6870 Gadolinium complex, CCDC: LOKNEE (Geo)C18H24N4O12Gd
  6871 Gadolinium complex, CCDC: GIRKUN (Geo)C21H36N7O12Gd
  6872 Gadolinium complex, CCDC: XUBGUW (Geo)H22BC18N8O12Gd
  6873 Gadolinium complex, CCDC: NAVWIQ (Geo)C26H36N9O12Gd
  6874 Gadolinium complex, CCDC: NIGHEQ (Geo)C46H34N14O12Gd
  6875 Gadolinium complex, CCDC: PUZHUN (Geo) C28H34N11O13Gd
  6876 Gadolinium complex, CCDC: PEBDOP (Geo)C8H20O15Gd
  6877 Gadolinium complex, CCDC: FUHQUU (Geo)C12H12O15Gd
  6878 Gadolinium complex, CCDC: TUFLUB (Geo)C12H15O15Gd
  6879 Gadolinium complex, CCDC: HEDMIM (Geo)C24H38N3O20Gd
  6880 Gadolinium complex, CCDC: LEJVEB (Geo)C12H16N6O20Gd
  6881 Gadolinium complex, CCDC: XIVFOX (Geo)C27H19N3O7F18Gd
  6882 Gadolinium complex, CCDC: FONMEA (Geo)C41H37N4O10F18Gd
  6883 Gadolinium complex, CCDC: ZIZNUR (Geo)C41H37N4O10F18Gd
  6884 Gadolinium complex, CCDC: WIRTUM (Geo)C39H105N4O3Si12Gd
  6885 Gadolinium complex, CCDC: JARBUZ (Geo)C14H25N3O14PSGd


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=-2.0
Gadolinium complex, CCDC: PUZHUN
 <Gd-O2> <Gd-O3> <> <Gd-O4> <> <> <> <> <> <Gd-O6> <> <> <Gd-O7> GR=CCDC
 Gd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.36459996 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.40520000 +1  139.3633885 +1    0.0000000 +0     1     2     0
  O     2.48626994 +1  117.5724479 +1 -173.6129671 +1     1     2     3
  O     2.15812395 +1  150.0287776 +1 -172.0448421 +1     4     1     2
  O     2.50695229 +1   80.8919483 +1  -94.8192952 +1     1     2     3
  O     2.53202848 +1   95.6992738 +1  100.2289955 +1     1     2     3
  O     2.15841611 +1  149.7481989 +1   27.8964812 +1     7     1     2
  O     2.16310181 +1  146.5117348 +1    7.4895617 +1     6     1     2
  N     3.85895154 +1   54.4088912 +1   30.6870667 +1     1     2     3
  N     3.92248708 +1   84.6424326 +1  -11.3523031 +1     1     2     3
  O     4.14271438 +1  111.5905992 +1  161.3894398 +1    11     1     2
  N     1.22343926 +1   31.6316190 +1  172.9050987 +1     5     4     1
  N     1.26633703 +1   60.1039488 +1   14.2351922 +1    12    11     1
  N     1.22692312 +1   31.7202927 +1  175.1259323 +1     9     6     1
  H     1.81526976 +1   48.1000108 +1 -171.8745102 +1    12    11     1
  C     1.32410656 +1  125.9564545 +1    4.9588075 +1    14    12    11
  C     2.37848894 +1   74.2123035 +1  165.6366053 +1    17    14    12
  C     1.49185725 +1  119.5551644 +1  176.7325909 +1    14    12    11
  C     1.53864848 +1  113.5732204 +1  -99.5787904 +1    18    17    14
  H     1.09657606 +1  111.8738819 +1   11.9559620 +1    20    18    17
  H     1.10002386 +1  110.4882646 +1 -105.6203634 +1    20    18    17
  H     1.09016143 +1  112.1182812 +1  134.9729750 +1    20    18    17
  C     1.52425219 +1  135.6349788 +1  101.4002471 +1    18    17    14
  H     1.09694010 +1  113.1502195 +1   -9.7398538 +1    24    18    17
  H     1.09502896 +1  110.6647742 +1 -130.4761315 +1    24    18    17
  H     1.09844728 +1  112.2322030 +1  111.7698165 +1    24    18    17
  C     1.52830698 +1  109.3918898 +1  -41.6016787 +1    19    14    12
  H     1.09684523 +1  112.1827350 +1  -56.8963521 +1    28    19    14
  H     1.09247086 +1  111.2588351 +1 -178.9080771 +1    28    19    14
  H     1.10045746 +1  110.1714213 +1   60.8071055 +1    28    19    14
  C     1.53470664 +1  106.1162163 +1   76.3653545 +1    19    14    12
  H     1.10132677 +1  111.3622182 +1   59.6148865 +1    32    19    14
  H     1.09836991 +1  110.4992216 +1  -59.0154985 +1    32    19    14
  H     1.09207791 +1  111.8649888 +1 -179.5144972 +1    32    19    14
  C     1.33980959 +1  109.4090239 +1  165.6771198 +1    11     1     2
  C     1.39842192 +1  142.7979350 +1    2.6054156 +1    11     1     2
  C     1.39943438 +1  131.2169439 +1  -15.8689428 +1    37    11     1
  H     1.08892685 +1  120.6118993 +1   -2.3721477 +1    38    37    11
  C     1.38413262 +1  117.8274329 +1  176.9829103 +1    38    37    11
  H     1.08679502 +1  119.4679273 +1 -179.1052341 +1    40    38    37
  C     1.41212372 +1  121.9910787 +1    0.0123949 +1    40    38    37
  H     1.08578330 +1  118.6656448 +1 -178.9311462 +1    42    40    38
  C     1.38454267 +1  121.8460786 +1    0.6588682 +1    42    40    38
  H     1.08136900 +1  121.9381901 +1 -179.7515591 +1    44    42    40
  C     1.44201030 +1  109.1971626 +1  162.2070979 +1    37    11     1
  O     4.16086252 +1  114.8471539 +1    2.1026187 +1    10     1     2
  N     1.28761442 +1  179.6139040 +1   29.8688391 +1     7     1     2
  N     1.27012721 +1   59.9362705 +1    0.8710159 +1    47    10     1
  N     1.32318240 +1  156.1900342 +1  -97.5940554 +1     2     1     3
  H     1.80650652 +1   47.6121300 +1 -173.9485374 +1    47    10     1
  C     1.46580070 +1  115.5636220 +1   92.7823870 +1    50     2     1
  C     1.56247679 +1  115.1232536 +1 -147.2999799 +1    50     2     1
  C     1.49184118 +1  119.7536664 +1  170.6086741 +1    49    47    10
  C     1.52785327 +1  115.8236214 +1  -45.6553907 +1    53    50     2
  H     1.09662891 +1  112.3195701 +1  -52.3922982 +1    55    53    50
  H     1.09190024 +1  111.9045132 +1 -174.7592903 +1    55    53    50
  H     1.10326321 +1  112.5155389 +1   66.8270560 +1    55    53    50
  C     1.52505555 +1  111.4579667 +1   80.9170612 +1    53    50     2
  H     1.09694084 +1  112.4882912 +1   39.9382108 +1    59    53    50
  H     1.09739632 +1  111.9270178 +1  -80.4798983 +1    59    53    50
  H     1.09411488 +1  110.6008610 +1  161.1454169 +1    59    53    50
  C     1.53552248 +1  107.4384948 +1  -72.9203926 +1    54    49    47
  H     1.10157623 +1  111.2483099 +1  -63.3844150 +1    63    54    49
  H     1.09156550 +1  111.5817228 +1  175.9456681 +1    63    54    49
  H     1.09797683 +1  110.4190948 +1   55.3917025 +1    63    54    49
  C     1.52486958 +1  110.2778118 +1   46.5273227 +1    54    49    47
  H     1.09773816 +1  112.0672006 +1   54.3203312 +1    67    54    49
  H     1.09955266 +1  110.1440384 +1  -63.2700328 +1    67    54    49
  H     1.09223955 +1  111.3886630 +1  176.1065841 +1    67    54    49
  C     1.34230322 +1  111.4583857 +1    1.4134715 +1    10     1     2
  C     1.39916755 +1  141.9399808 +1 -171.4568221 +1    10     1     2
  C     1.40070118 +1  131.4370486 +1   -5.5433741 +1    72    10     1
  H     1.08822568 +1  120.8932749 +1   -3.1131514 +1    73    72    10
  C     1.38410858 +1  117.9375942 +1  176.5033742 +1    73    72    10
  H     1.08674251 +1  119.4375912 +1 -179.0179219 +1    75    73    72
  C     1.41152159 +1  121.9611621 +1    0.3732265 +1    75    73    72
  H     1.08547670 +1  118.6929641 +1 -179.3250308 +1    77    75    73
  C     1.38355276 +1  121.6716919 +1    0.4216547 +1    77    75    73
  H     1.08130669 +1  121.9813065 +1 -179.8928170 +1    79    77    75
  C     1.39793550 +1  117.0168942 +1   -0.6259857 +1    79    77    75
  N     1.33038524 +1  147.1250721 +1  -69.7506178 +1     3     1     2
  O     1.22237970 +1  123.5698331 +1  179.7193891 +1    13     5     4
  O     1.22449225 +1  122.7340718 +1  179.6111704 +1    15     9     6
  O     1.22548958 +1  118.4041593 +1  177.6903580 +1    48     7     1
  N     1.01512109 +1  124.9163092 +1    0.5181791 +1    51    47    10
  N     1.01611375 +1  124.5840814 +1   -1.2831606 +1    16    12    11