Supplemantary material

Table 3. Atomic coordinates and thermal parameters (Å2).

Atom / X / Y / Z / Ueq
Cu1 / 0.25 / 0.25 / 0.5 / 0.02018(7)
Cl1 / 0.06387(3) / 0.06492(3) / 0.41099(2) / 0.02228(8)
N1 / 0.14694(9) / 0.42139(11) / 0.45774(8) / 0.0188(2)
N4 / 0.33696(9) / 0.34633(12) / 0.35332(9) / 0.0228(2)
N3 / 0.25973(9) / 0.26925(11) / 0.36706(8) / 0.0180(2)
N2 / 0.03787(9) / 0.40638(12) / 0.40023(9) / 0.0235(2)
C6 / 0.19493(11) / 0.20970(15) / 0.27682(10) / 0.0211(3)
C5 / 0.23130(14) / 0.24923(15) / 0.20486(11) / 0.0282(3)
C1 / -0.01304(12) / 0.53629(15) / 0.37269(12) / 0.0289(3)
C3 / 0.16542(11) / 0.56453(14) / 0.46628(10) / 0.0228(3)
C4 / 0.32193(13) / 0.33660(16) / 0.25639(12) / 0.0279(3)
C2 / 0.06685(12) / 0.64139(15) / 0.41377(12) / 0.0271(3)

Table 5. Experimental and theoretical geometric parameters.

Bond Lengths(Å) / Exp. / 6-311+(3df,p) / lanl2dz / Bond Angles (o) / Exp. / 6-311+(3df,p) / lanl2dz
Cu1-N1 / 2.0033 / 2.048 / 2.041 / N4-N3-Cu1 / 125.50 / 119.9 / 120.5
Cu1-N1 / 2.0033 / 2.048 / 2.041 / N1-N2-C1 / 111.78 / 111.2 / 110.8
Cu1-N3 / 2.0176 / 2.048 / 2.041 / N1-N2-H2N / 124.10 / 116.6 / 116.2
Cu1-N3 / 2.0176 / 2.048 / 2.041 / C1-N2-H2N / 124.10 / 132.2 / 133.0
N1-C3 / 1.3285 / 1.331 / 1.353 / N3-C6-C5 / 110.16 / 110.0 / 109.7
N1-N2 / 1.3387 / 1.342 / 1.373 / N3-C6-H6 / 124.90 / 119.6 / 119.7
N4-C4 / 1.3438 / 1.343 / 1.366 / C5-C6-H6 / 124.90 / 130.4 / 130.6
N3-N4 / 1.3494 / 1.342 / 1.373 / C4-C5-C6 / 105.51 / 105.0 / 105.5
N4-H4N / 0.8600 / 1.029 / 1.032 / C4-C5-H5 / 127.20 / 127.4 / 127.1
N3-C6 / 1.3311 / 1.331 / 1.353 / C6-C5-H5 / 127.20 / 127.6 / 127.4
N2-C1 / 1.3418 / 1.343 / 1.366 / N2-C1-C2 / 106.99 / 107.2 / 107.2
N2-H2N / 0.8600 / 1.029 / 1.032 / N2-C1-H1 / 126.50 / 121.3 / 121.8
C6-C5 / 1.397 / 1.401 / 1.421 / C2-C1-H1 / 126.50 / 131.5 / 131.0
C6-H6 / 0.930 / 1.079 / 1.080 / N1-C3-C2 / 110.60 / 110.0 / 109.8
C5-C4 / 1.372 / 1.383 / 1.403 / N1-C3-H3 / 124.70 / 119.6 / 119.7
C5-H5 / 0.930 / 1.077 / 1.079 / C2-C3-H3 / 124.70 / 130.4 / 130.6
C1-C2 / 1.368 / 1.383 / 1.403 / N4-C4-C5 / 107.05 / 107.2 / 107.2
C1-H1 / 0.930 / 1.078 / 1.079 / N4-C4-H4 / 126.50 / 121.3 / 121.8
C3-C2 / 1.3947 / 1.401 / 1.421 / C5-C4-H4 / 126.50 / 131.5 / 131.0
C3-H3 / 0.930 / 1.079 / 1.080 / C1-C2-C3 / 105.07 / 105.0 / 105.5
C4-H4 / 0.930 / 1.078 / 1.079 / C1-C2-H2 / 127.50 / 127.4 / 127.2
C2-H2 / 0.930 / 1.077 / 1.079 / C3-C2-H2 / 127.50 / 127.6 / 127.4
Cu1-Cl1 / 2.8226 / 2.856 / 2.847
Bond Angles (o) / Torsion Angles(o)
N1-Cu1-N1i / 180.00 / 180.0 / 180.0 / C4-N4-N3-C6 / 0.09 / 0.1 / 0.1
N1-Cu1-N3 / 88.40 / 89.7 / 89.7 / C4-N4-N3-Cu1 / 179.33 / 179.1 / 179.0
N1i-Cu1-N3 / 91.60 / 89.7 / 89.7 / C3-N1-N2-C1 / -0.32 / 0.1 / 0.0
N1-Cu1-N3i / 91.60 / 89.7 / 89.7 / Cu1-N1-N2-C1 / -173.60 / -179.1 / -179.0
N1i-Cu1-N3i / 88.40 / 89.7 / 89.7 / N4-N3-C6-C5 / 0.02 / 0.0 / -0.1
N3-Cu1-N3i / 180.00 / 180.0 / 180.0 / Cu1-N3-C6-C5 / -179.19 / -178.9 / -178.9
C3-N1-N2 / 105.56 / 106.6 / 106.7 / N3-C6-C5-C4 / -0.11 / 0.0 / -0.1
C3-N1-Cu1 / 131.81 / 133.5 / 132.8 / N1-N2-C1-C2 / 0.36 / -0.1 / 0.0
N2-N1-Cu1 / 122.19 / 119.9 / 120.5 / N2-N1-C3-C2 / 0.15 / 0.0 / 0.0
C4-N4-N3 / 111.32 / 111.2 / 110.8 / Cu1-N1-C3-C2 / 172.52 / 178.9 / 178.9
C4-N4-H4N / 124.30 / 132.2 / 133.0 / N3-N4-C4-C5 / -0.16 / -0.1 / 0.0
N3-N4-H4N / 124.30 / 116.6 / 116.2 / C6-C5-C4-N4 / 0.16 / 0.1 / 0.0
C4-N3-N4N / 106.00 / 106.6 / 106.7 / N2-C1-C2-C3 / -0.24 / 0.0 / 0.0
C6-N3-Cu1 / 128.53 / 133.5 / 132.8 / N1-C3-C2-C1 / 0.06 / 0.0 / 0.0

Symmetry codes : (i) (-x+½, -y+½, -z+1)

(c)

(d)

Figure 3. (c) The C(5) and R22(10) first-level graph set descriptors within the title compound highlighted in blue. (d) A crystal structure fragment dispalying the [D22(9), R(5)] and [D22(7) and R(5)] graph sets drawn in orange and purple, respectively.

2