Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for FileName(). Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
| Atom | x | y | z | U(eq) |
|---|
| Al00 | 5000 | 5000 | 5000 | 29.1(16) |
| C002 | 2700(30) | 3260(20) | 6026(6) | 29.1(16) |
| O003 | 1110(20) | 3220(15) | 5630(5) | 29.1(16) |
| O004 | 4510(20) | 3699(17) | 5822(5) | 29.2(16) |
| O005 | 2500 | 6120(30) | 5000 | 28.9(16) |
| C006 | 4340(30) | 3166(18) | 7243(6) | 29.1(16) |
| C007 | 2470(30) | 2800(20) | 6788(7) | 29.1(16) |
| C008 | 740(30) | 2084(19) | 7030(6) | 29.2(16) |
| N1 | -1080(40) | 1860(30) | 6628(10) | 29.2(16) |
Table 3 Anisotropic Displacement Parameters (Å2×103) for FileName(). The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|
| Al00 | 48(3) | 39(3) | -0.6(18) | 0.4(6) | -5(2) | -0.2(6) |
| C002 | 48(3) | 39(3) | -0.6(17) | 0.6(6) | -4.6(19) | -0.2(6) |
| O003 | 48(3) | 39(3) | -0.6(17) | 0.6(6) | -4.5(19) | -0.2(6) |
| O004 | 48(3) | 39(3) | -0.6(17) | 0.6(6) | -4.5(19) | -0.1(6) |
| O005 | 48(3) | 39(3) | -1.5(18) | 0 | -5(2) | 0 |
| C006 | 48(3) | 39(3) | -0.6(17) | 0.7(7) | -5(2) | -0.2(7) |
| C007 | 48(3) | 39(3) | -0.6(17) | 0.7(7) | -5(2) | -0.2(7) |
| C008 | 48(3) | 39(3) | -0.6(17) | 0.7(7) | -5(2) | -0.2(7) |
| N1 | 48(3) | 39(3) | -0.6(18) | 0.6(7) | -5(2) | -0.3(7) |
Table 4 Bond Lengths for FileName().
| Atom | Atom | Length/Å |
|---|
| Al00 | O0031 | 1.904(10) |
| Al00 | O0032 | 1.904(10) |
| Al00 | O0043 | 1.885(11) |
| Al00 | O004 | 1.885(11) |
| Al00 | O005 | 1.840(9) |
| Al00 | O0053 | 1.840(9) |
| C002 | O003 | 1.242(17) |
| C002 | O004 | 1.32(2) |
| C002 | C007 | 1.505(18) |
| C006 | C007 | 1.476(19) |
| C006 | C0084 | 1.397(16) |
| C007 | C008 | 1.36(2) |
| C008 | N1 | 1.38(3) |
Table 5 Bond Angles for FileName().
| Atom | Atom | Atom | Angle/˚ |
|---|
| O0031 | Al00 | O0032 | 180.0 |
| O0043 | Al00 | O0032 | 94.7(5) |
| O004 | Al00 | O0031 | 94.7(5) |
| O004 | Al00 | O0032 | 85.3(5) |
| O0043 | Al00 | O0031 | 85.3(5) |
| O004 | Al00 | O0043 | 180.0(8) |
| O0053 | Al00 | O0031 | 89.2(6) |
| O005 | Al00 | O0032 | 89.2(6) |
| O005 | Al00 | O0031 | 90.8(6) |
| O0053 | Al00 | O0032 | 90.8(6) |
| O0053 | Al00 | O0043 | 92.1(5) |
| O0053 | Al00 | O004 | 87.9(5) |
| O005 | Al00 | O004 | 92.1(5) |
| O005 | Al00 | O0043 | 87.9(5) |
| O005 | Al00 | O0053 | 180.0 |
| O003 | C002 | O004 | 124.3(12) |
| O003 | C002 | C007 | 116.5(16) |
| O004 | C002 | C007 | 119.2(11) |
| C002 | O003 | Al001 | 129.5(11) |
| C002 | O004 | Al00 | 125.3(9) |
| Al001 | O005 | Al00 | 125.8(11) |
| C0084 | C006 | C007 | 118.3(17) |
| C006 | C007 | C002 | 113.0(15) |
| C008 | C007 | C002 | 123.5(12) |
| C008 | C007 | C006 | 123.5(12) |
| C007 | C008 | C0064 | 118.0(13) |
| C007 | C008 | N1 | 124.7(14) |
| N1 | C008 | C0064 | 116.5(19) |
Table 6 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for FileName().
| Atom | x | y | z | U(eq) |
|---|
| H006 | 5723.68 | 3618.1 | 7019.77 | 35 |
| H005 | 2200(110) | 7350(40) | 4850(30) | 27(18) |
Table 7 Atomic Occupancy for FileName().
| Atom | Occupancy |
|---|
| N1 | 0.5 |