Chalc1

atoms

C14

C2

C13

C8

C9

C7

N3

C5

Δ f k

+0.077

+0.031

−0.007

−0.014

−0.043

−0.056

−0.080

−0.195

f k +

+0.131

+0.039

+0.040

+0.066

+0.007

+0.014

+0.024

−0.039

f k

+0.054

+0.008

+0.047

+0.080

+0.050

+0.070

+0.104

+0.156

Rk

+0.428

+0.153

±0.165

±0.276

−0.124

−0.156

−0.218

−0.667

Chalc2

atoms

C14

C2

C13

C8

C9

C7

N3

C5

Δ f k

+0.083

+0.032

−0.007

−0.013

−0.044

−0.055

−0.079

−0.192

f k +

+0.133

+0.039

+0.041

+0.066

+0.005

+0.014

+0.024

−0.039

f k

+0.050

+0.008

+0.048

+0.079

+0.049

+0.069

+0.102

+0.153

Rk

+0.469

+0.158

±0.170

±0.277

−0.126

−0.147

−0.205

−0.655

Chalc3

atoms

C14

C2

C8

C7

C9

C13

N3

C5

Δ f k

+0.157

+0.027

+0.017

−0.048

−0.014

−0.091

−0.028

−0.100

f k +

+0.141

+0.039

+0.067

+0.014

+0.008

+0.019

+0.024

−0.036

f k

−0.016

+0.016

+0.049

+0.032

+0.023

+0.110

+0.052

+0.062

Rk

+0.597

+0.086

±0.222

−0.071

−0.570

±0.249

−0.112

−0.377

Chalc4

atoms

C14

C2

C13

C8

C9

C7

N3

C5

Δ f k

+0.049

+0.029

+0.028

−0.021

−0.043

−0.058

−0.084

−0.201

f k +

+0.108

+0.035

+0.056

+0.059

+0.008

+0.013

+0.023

−0.039

f k

+0.058

+0.006

+0.028

+0.080

+0.016

+0.072

+0.108

+0.163

Rk

+0.384

+0.163

+0.205

±0.273

−0.113

−0.150

−0.204

−0.693

Chalc5

atoms

C14

C2

C13

C8

C9

C7

N3

C5

Δ f k

+0.053

+0.030

+0.022

−0.021

−0.045

−0.060

−0.087

−0.201

f k +

+0.115

+0.037

+0.049

+0.063

+0.007

+0.014

+0.022

−0.039

f k

+0.062

+0.007

+0.028

+0.083

+0.052

+0.074

+0.109

+0.167

Rk

+0.336

+0.147

+0.138

±0.271

−0.129

−0.163

−0.233

−0.690