Atoms

RuCl2(Azpy)2

α-Cl

β-Cl

γ-Cl

δ-Cl

ε-Cl

Theory

Experiment

Theory

Experiment

Theory

Experiment

Theory

Experiment

Theory

N1=N2

1.32

1.28

1.32 1.32

1.29 1.3

1.32

1.31

1.31

1.28

1.32

Ru-N2

2.03

1.98

2.02 2.05

1.96 2.0

2.03

1.99

2.06

2.02

2.05

Ru-Npy

2.06

2.05

2.05 2.07

2.02 2.06

2.10

2.11

2.10

2.06

2.06

Ru-Cl1

2.48

2.40

2.48

2.40

2.48

2.38

2.51

2.38

2.49

Ru-Cl2

2.48

2.40

2.48

2.41

2.48

2.38

2.49

2.38

2.49

Cl1-Ru-Cl2

90.60

89.50

90.18

91.10

170.71

170.50

180.00

180.00

94.10

Npy-Ru-Npy

178.37

174.50

99.21

101.90

102.86

103.80

167.53

180.00

93.58

N2-Ru-N2

101.49

93.50

104.58

103.00

104.99

104.10

178.58

180.00

169.48