Accuracy
cu(ii)(en)3r
3620 Cu(II)(en)3 (Geo)
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REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SYMMETRY UHF CHARGE=2 RELSCF=10 PM7
Cu(II)(en)3
<Cu-N> <Cu-N'> GR=CCDC GWT=0.5
Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.05600000 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.30000000 +1 84.6705408 +1 0.0000000 +0 1 2 0
N 2.05600000 +0 93.1057068 +1 97.9006869 +1 1 2 3
N 2.30000000 +0 173.6841037 +1 29.2854336 +1 1 2 3
N 2.30000000 +0 90.5128724 +1 -171.5008611 +1 1 2 3
N 2.30000000 +0 95.4804926 +1 -90.0784534 +1 1 2 3
C 1.49869625 +1 103.0527057 +1 14.5999423 +1 3 1 2
C 1.49869625 +0 103.0527057 +0 16.9238213 +1 2 1 3
C 1.49869625 +0 103.0527057 +0 -75.6866684 +1 5 1 6
C 1.49869625 +0 103.0527057 +0 -156.8917079 +1 4 1 2
C 1.49869625 +0 103.0527057 +0 -73.6360598 +1 7 1 2
C 1.49869625 +0 103.0527057 +0 111.2354294 +1 6 1 2
H 1.11257043 +1 109.1464298 +1 76.3269029 +1 8 3 1
H 1.11257043 +0 109.1464298 +0 76.3269029 +0 9 2 1
H 1.11257043 +0 109.1464298 +0 76.3269029 +0 10 5 1
H 1.11257043 +0 109.1464298 +0 76.3269029 +0 11 4 1
H 1.11257043 +0 109.1464298 +0 76.3269029 +0 12 7 1
H 1.11257043 +0 109.1464298 +0 76.3269029 +0 13 6 1
H 1.11779339 +1 112.2835933 +1 -167.3355061 +1 13 6 1
H 1.11779339 +0 112.2835933 +0 -167.3355061 +0 8 3 1
H 1.11779339 +0 112.2835933 +0 -167.3355061 +0 12 7 1
H 1.11779339 +0 112.2835933 +0 -167.3355061 +0 9 2 1
H 1.11779339 +0 112.2835933 +0 -167.3355061 +0 10 5 1
H 1.11779339 +0 112.2835933 +0 -167.3355061 +0 11 4 1
H 1.02326672 +1 116.0999337 +1 135.8450764 +1 2 1 3
H 1.02326672 +0 116.0999337 +0 134.8407504 +1 3 1 2
H 1.02326672 +0 116.0999337 +0 44.4271937 +1 5 1 6
H 1.02326672 +0 116.0999337 +0 -38.0497938 +1 4 1 2
H 1.02326672 +0 116.0999337 +0 -129.4346677 +1 6 1 2
H 1.02326672 +0 116.0999337 +0 45.9805515 +1 7 1 2
H 1.02349420 +1 113.5923878 +1 -101.7205504 +1 2 1 3
H 1.02349420 +0 113.5923878 +0 168.0177971 +1 7 1 2
H 1.02349420 +0 113.5923878 +0 -103.6906843 +1 3 1 2
H 1.02349420 +0 113.5923878 +0 84.5545146 +1 4 1 2
H 1.02349420 +0 113.5923878 +0 165.9764580 +1 5 1 6
H 1.02349420 +0 113.5923878 +0 -7.1469549 +1 6 1 2
2 1 4
3 1 5 6 7
8 1 9 10 11 12 13
8 2 9 10 11 12 13
14 1 15 16 17 18 19
14 2 15 16 17 18 19
14 3 15 16 17 18 19
20 1 21 22 23 24 25
20 2 21 22 23 24 25
20 3 21 22 23 24 25
26 1 27 28 29 30 31
26 2 27 28 29 30 31
32 1 33 34 35 36 37
32 2 33 34 35 36 37