Geometric parameters

BP86-D3 (BJ)/def2-TZVP (B97-3c)*

Bond Lengths (Å)

HL1-Pd

HL1-Pt

HL1-Zn

HL2-Pd

HL2-Pt

HL2-Zn

M-N₁₁

2.087 (2.092)

2.066 (2.073)

1.986 (1.995)

1.962 (1.967)

1.941 (1.939)

1.997 (2.003)

M-O₂₈

1.994 (1.999)

1.997 (2.003)

1.891 (1.899)

1.961 (1.962)

1.982 (1.980)

1.886 (1.894)

M-Cl₂₇

2.285 (2.306)

2.294 (2.312)

2.180 (2.198)

2.286 (2.309)

2.282 (2.299)

2.155 (2.172)

M-C₁₉

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2.616 (2.637)

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M-N₁₇

2.072 (2.089)

2.032 (2.043)

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Bond Angles (˚)

O₂₈-M-N₁₁

88.3 (87.2)

90.3 (89.6)

98.4 (98.2)

92.5 (91.7)

92.4 (92.5)

97.4 (97.3)

N₁₁-M-Cl₂₇

175.9 (175.5)

176.6 (176.5)

117.4 (118.4)

104.5 (104.8)

108.7 (108.6)

117.3 (118.0)

Cl₂₇-M-N₁₇

89.6 (89.5)

91.1 (90.7)

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O₂₈-M-N₁₇

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C19-M-O28

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Dihedral Angles (˚)

O₂₈-M-Cl₂₇-N₁₁

67.8 (58.3)

82.6 (78.6)

140.2 (137.7)

179.0 (176.9)

−178.9 (−180.0)

147.7 (142.2)

O₂₈-M-Cl₂₇-N17

178.0 (178.0)

178.4 (178.1)

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Cl₂₇-M-N₁₇-N₁₁

176.1 (176.1)

176.6 (176.5)

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Cl₂₇-M-C19-N11

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117.5 (118.4)

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