Accuracy

Gd_(XIVFOX) r   6881 Gadolinium complex, CCDC: XIVFOX (Geo)

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    #  Species Formula
  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
  6886 Gadolinium complex, CCDC: GAKYAS (Geo)C14H26O12S2Gd
  6887 Gadolinium complex, CCDC: DIYNEE (Geo)C20H26O12S2Gd
  6888 Gadolinium complex, CCDC: NIVQEO (Geo)C41H35N4O10F18Cl2G
  6889 Gadolinium complex, CCDC: ADUPEU (Geo)C27H24N4O3Cl3Gd
  6890 Gadolinium complex, CCDC: PALHAL (Geo)C54H66N8O6Gd2
  6891 Gadolinium complex, CCDC: ZUNCAM (Geo)C36H38N8O10Gd2


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
Gadolinium complex, CCDC: XIVFOX
 <Gd-O2> <Gd-O3> <> <Gd-O4> <> <> <Gd-O5> <> <> <Gd-O6> <> <> <Gd-O7> GR=CCDC
 Gd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.32860001 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.34619998 +1  101.5244335 +1    0.0000000 +0     1     2     0
  O     2.34879998 +1  152.4684973 +1 -150.4488902 +1     1     2     3
  O     2.35440004 +1   97.3101737 +1  170.5306732 +1     1     2     3
  O     2.40049996 +1  102.0052148 +1   63.0121797 +1     1     2     3
  O     2.41699998 +1   61.3859004 +1  -93.9200973 +1     1     2     3
  N     4.83088620 +1  138.9210630 +1  118.3052387 +1     1     2     3
  N     4.91598183 +1  143.9959257 +1   54.0512716 +1     1     2     3
  F     3.13327960 +1  159.3727314 +1    5.5223423 +1     6     1     2
  F     2.11693646 +1   56.4499922 +1  123.1345960 +1    10     6     1
  F     2.12074813 +1   59.8995417 +1   97.2170555 +1    11    10     6
  F     3.30891014 +1  161.5469607 +1 -172.0447864 +1     3     1     2
  F     2.11800083 +1   51.7229416 +1  115.0986046 +1    13     3     1
  F     2.11799011 +1   71.3030886 +1 -178.7787610 +1    13     3     1
  F     3.51989634 +1  174.2048267 +1   89.9353899 +1     2     1     3
  F     2.11756934 +1   53.2923638 +1  143.7985490 +1    16     2     1
  F     2.12372636 +1   59.8976319 +1   63.5273468 +1    17    16     2
  F     2.60837443 +1  147.0908179 +1 -178.5700295 +1     7     1     2
  F     2.11917592 +1   88.4059917 +1  150.0852178 +1    19     7     1
  F     2.12042404 +1   87.8325673 +1 -149.8687357 +1    19     7     1
  F     3.14374974 +1  156.4769842 +1   60.5172969 +1     5     1     2
  F     2.11616340 +1   78.7784898 +1  175.7477199 +1    22     5     1
  F     2.12142896 +1   55.7656772 +1 -123.1673647 +1    22     5     1
  F     2.61604180 +1  144.9234140 +1  149.3535935 +1     4     1     2
  F     2.11811291 +1   91.0670521 +1  149.3837241 +1    25     4     1
  F     2.11958235 +1   84.5272855 +1 -150.9772739 +1    25     4     1
  N     2.27520088 +1  143.7729840 +1 -107.7005742 +1     8     1     2
  O     1.23495337 +1  156.8036562 +1  -23.7021383 +1    28     8     1
  C     1.29948070 +1  112.0598514 +1 -128.2599533 +1     8     1     2
  C     1.34740520 +1  100.7240344 +1  143.3616617 +1     9     1     2
  C     1.40240603 +1  123.3591207 +1  111.3904644 +1    31     9     1
  H     1.08828255 +1  120.6274125 +1  179.3782129 +1    32    31     9
  C     1.39329170 +1  118.1300439 +1    0.2053377 +1    32    31     9
  H     1.09107937 +1  120.1780123 +1 -179.1635402 +1    34    32    31
  C     1.39274334 +1  119.2025213 +1    1.5964683 +1    34    32    31
  H     1.08754174 +1  121.0340185 +1  178.6814109 +1    36    34    32
  C     1.34690332 +1  105.3809211 +1  -93.8226291 +1     9     1     2
  H     1.09687730 +1  115.5601603 +1   72.4238835 +1    38     9     1
  C     1.49588430 +1  133.5208107 +1   26.6912183 +1     8     1     2
  C     1.50250298 +1   78.3063650 +1  139.8338806 +1    28     8     1
  C     1.53390527 +1  106.5370136 +1   93.6133864 +1    40     8     1
  H     1.09821603 +1  110.3680143 +1  -56.7197086 +1    42    40     8
  H     1.09478218 +1  111.4354663 +1 -176.2027353 +1    42    40     8
  H     1.09629040 +1  112.2000974 +1   61.7971815 +1    42    40     8
  C     1.52505999 +1  110.1249868 +1  -25.2985552 +1    40     8     1
  H     1.09580270 +1  111.3035974 +1   68.0803617 +1    46    40     8
  H     1.09697008 +1  112.3028241 +1  -51.1340462 +1    46    40     8
  H     1.09621932 +1  111.2839056 +1 -172.5078831 +1    46    40     8
  C     1.52368688 +1  108.9369927 +1  127.8419799 +1    41    28     8
  H     1.09555885 +1  111.2412805 +1 -174.1687432 +1    50    41    28
  H     1.10157327 +1  110.7032920 +1   66.0861127 +1    50    41    28
  H     1.09711469 +1  112.6214988 +1  -52.5566962 +1    50    41    28
  C     1.52702645 +1  108.0810008 +1 -112.4942361 +1    41    28     8
  H     1.09493384 +1  111.6921099 +1 -179.1523660 +1    54    41    28
  H     1.09808729 +1  112.2640048 +1   59.2866691 +1    54    41    28
  H     1.10151066 +1  110.6965027 +1  -59.2320612 +1    54    41    28
  C     1.32622319 +1   36.8843868 +1  -40.6158919 +1    12    11    10
  C     1.25112116 +1  147.1866004 +1 -102.8695213 +1     6     1     2
  C     1.40968586 +1  122.8594742 +1    8.4244433 +1    59     6     1
  H     1.08661288 +1  121.6706883 +1  176.6312107 +1    60    59     6
  C     1.26196351 +1  148.4068617 +1   98.7058252 +1     3     1     2
  C     1.32941133 +1   37.2332094 +1  -15.7973255 +1    15    13     3
  C     1.32783973 +1   23.0171905 +1 -178.2753258 +1    16     2     1
  C     1.26251896 +1  149.7885930 +1   94.1850925 +1     2     1     3
  C     1.39418325 +1  123.3135706 +1   -0.3489379 +1    65     2     1
  H     1.08793969 +1  122.7454317 +1 -179.9119152 +1    66    65     2
  C     1.25179065 +1  146.3393323 +1   -0.0736200 +1     7     1     2
  C     1.32897521 +1   36.9425026 +1  -49.2181500 +1    21    19     7
  C     1.32939599 +1   37.2624232 +1   16.5925703 +1    23    22     5
  C     1.25827140 +1  147.4432818 +1  163.0746996 +1     5     1     2
  C     1.39559719 +1  123.7229640 +1   -1.5391021 +1    71     5     1
  H     1.08624338 +1  122.6220523 +1 -179.9131197 +1    72    71     5
  C     1.25587236 +1  147.6550884 +1  -50.9188903 +1     4     1     2
  C     1.32988745 +1   37.0001844 +1  -54.0136125 +1    27    25     4