Table 1: Selected geometry parameters: bond lengths (), bond angles (°), and dihedral angles (°) of the optimized geometries.

Geometry parameterNiMDBzNiEDBzZnMDBzZnEDBzMDEDBz

Ni-S1/Zn-S12.2532.2892.4562.454
Ni-S2/Zn-S22.2562.2912.4692.466
Average Ni-S/Zn-S2.2542.2902.4622.460
Ni-O1/Zn-O11.9461.9642.0932.092
Ni-O2/Zn-O21.9521.9692.0932.094
Average Ni-O/Zn-O1.9491.9662.0932.093
C1-C21.4791.4631.4701.4701.552
C2-O11.2821.3101.3071.3071.260
C2-O21.2811.3091.3071.3071.260
C3-S11.7261.7781.7941.7961.7191.717
C3-S21.7271.7841.7941.7991.7191.722
C3-N1.3411.3381.3411.3421.3951.398
C4-N1.4711.4951.4851.4971.4631.469
C5-N1.4451.4541.4561.4561.4341.434
S1-(Ni/Zn)-S278.9880.0577.7877.75
O1-(Ni/Zn)-O267.8768.2364.4764.47
S1-C3-S2112.31111.50119.00118.36125.08124.39
O1-C2-O2116.20114.78117.32117.32129.17
O1-(Ni/Zn)-S1-C3133.63
O1-(Ni/Zn)-S2-C3178.11135.75
O2-(Ni/Zn)-S1-C3179.50179.83133.96
O2-(Ni/Zn)-S2-C3179.77135.52

Ni-X/Zn-X = Ni-X or Zn-X bond accordingly. -(Ni/Zn)- = bond angle or dihedral angle involving Ni or Zn accordingly.