Accuracy

Gd_(JARBUZ) r   6885 Gadolinium complex, CCDC: JARBUZ (Geo)

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    #  Species Formula
  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
  6892 Gadolinium complex, CCDC: CULNIG10 (Geo)C36H24O12Gd2
  6893 Gadolinium complex, CCDC: EHAXEQ (Geo)C66H46N4O12Gd2
  6894 Gadolinium complex, CCDC: YEWGEM (Geo)C54H98O14Gd2
  6895 Gadolinium complex, CCDC: NIGXAC (Geo)C42H34N8O14Gd2


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: JARBUZ
 <Gd-O2> <Gd-O3> <> <Gd-O4> <> <> <Gd-O5> <> <> <Gd-O6> <> <> <> <> <> <Gd-O8> GR=CCDC
 Gd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.31789997 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.33901645 +1   73.4396392 +1    0.0000000 +0     1     2     0
  O     2.37845720 +1  147.1931839 +1  -54.3759361 +1     1     2     3
  O     2.39703948 +1   94.2683384 +1  158.7922304 +1     1     2     3
  O     2.46855999 +1   81.2136518 +1 -105.8687531 +1     1     2     3
  O     2.17245569 +1  122.3552223 +1  156.6500132 +1     5     1     2
  O     2.47883834 +1  101.8356777 +1   73.0555992 +1     1     2     3
  O     2.20876944 +1  106.3164166 +1   85.0154083 +1     6     1     2
  O     2.16331148 +1   92.2485265 +1    1.3018408 +1     8     1     2
  S     1.53139838 +1  141.7843722 +1   30.8149246 +1     3     1     2
  N     1.22902164 +1   32.7107199 +1 -177.5843322 +1     7     5     1
  C     3.56728371 +1  179.9958585 +1  125.1331881 +1    10     8     1
  N     1.31501628 +1  135.2870566 +1   80.9249692 +1     6     1     2
  C     4.67893644 +1  147.9819457 +1   87.7893838 +1     2     1     3
  C     1.88300065 +1  106.2285975 +1  -59.8512222 +1    11     3     1
  C     1.78327151 +1  109.5343664 +1 -160.5201551 +1    11     3     1
  C     2.41981111 +1  154.6639591 +1   29.8495487 +1    17    11     3
  C     2.42086116 +1  145.4172464 +1 -145.0239027 +1    17    11     3
  C     2.51462691 +1  121.3831803 +1 -175.6145280 +1    18    17    11
  N     1.30586397 +1  123.4005670 +1    2.2027195 +1     8     1     2
  P     1.53237771 +1  150.5410406 +1   -5.9907368 +1     2     1     3
  C     1.54583706 +1   76.7088206 +1 -108.8178909 +1    13    10     8
  C     1.52529204 +1  111.8067414 +1 -175.1613480 +1    23    13    10
  C     1.54118475 +1   23.0164114 +1   54.3379391 +1    15     2     1
  C     1.52615443 +1  108.8176317 +1  135.2438997 +1    25    15     2
  C     1.39379259 +1   29.7723206 +1    5.2429339 +1    18    17    11
  C     1.39551461 +1   90.3602010 +1 -176.1020336 +1    18    17    11
  C     1.39704804 +1  115.5325213 +1 -146.0280347 +1    17    11     3
  O     1.20896377 +1  125.1950024 +1 -179.7971749 +1    12     7     5
  O     1.45551771 +1   99.6526043 +1   23.3430900 +1    25    15     2
  O     1.20977068 +1  117.3068077 +1 -172.8044595 +1    14     6     1
  O     1.21097521 +1  119.2681379 +1  176.7874810 +1    21     8     1
  O     1.45570597 +1  101.5636071 +1  -56.8755262 +1    23    13    10
  H     1.08485824 +1  123.0755104 +1  138.6760539 +1    13    10     8
  H     1.11095143 +1   29.9184514 +1   71.8751898 +1    13    10     8
  H     1.09587347 +1  117.5153832 +1   -3.0246278 +1    13    10     8
  H     1.09046824 +1   96.4740988 +1  -90.0883061 +1    15     2     1
  H     1.09676459 +1  107.6269274 +1  159.3570581 +1    15     2     1
  H     1.10288916 +1  128.7271722 +1   28.4733235 +1    15     2     1
  H     1.13413693 +1  113.4032439 +1  -64.3849587 +1    16    11     3
  H     1.12415455 +1  109.6845193 +1  179.7428984 +1    16    11     3
  H     1.09088704 +1  149.6203714 +1    3.5548606 +1    18    17    11
  H     1.08896982 +1  149.8596447 +1   -5.0912746 +1    19    17    11
  H     1.10284486 +1  123.0961223 +1   72.0873222 +1    20    18    17
  H     1.10182665 +1  123.1246798 +1  -74.8576497 +1    20    18    17
  H     1.10078500 +1   84.5962499 +1  178.5669874 +1    20    18    17
  H     1.12034995 +1  108.2476810 +1   61.7525201 +1    23    13    10
  H     1.09528161 +1  111.6463415 +1   60.3379720 +1    24    23    13
  H     1.09637834 +1  110.6499383 +1  -60.0467407 +1    24    23    13
  H     1.09913231 +1  111.9593121 +1 -179.4726288 +1    24    23    13
  H     1.10927281 +1  110.4920474 +1 -101.0573904 +1    25    15     2
  H     1.09740199 +1  110.7993372 +1   60.4494418 +1    26    25    15
  H     1.09753138 +1  111.6055025 +1  -60.5688791 +1    26    25    15
  H     1.09835126 +1  113.6264840 +1  179.5296883 +1    26    25    15
  H     1.09477239 +1  117.0791494 +1  179.5023830 +1    27    18    17
  H     1.09535176 +1  121.3867958 +1   -0.9666970 +1    29    17    11
  H     1.01426041 +1  121.9884975 +1   32.6412061 +1     4     1     2
  H     1.00863479 +1  139.9095223 +1 -128.2288249 +1     4     1     2