Table 2. The crystal parameters (% error from experimentally reported values).
| a(Å) | b(Å) | c(Å) | α° | β° | γ° | |
|---|---|---|---|---|---|---|
| a.1 | 5.565(-1.1) | 6.8(-0.6) | 9.363(-0.4) | 90(0) | 94.70(-0.6) | 90(0) |
| a.2 | 11.733(-0.8) | 14.298(-0.9) | 13.743(-0.7) | 104.80(0.2) | 94.36(0.3) | 90.11(0) |
| a.3 | 3.614(-0.6) | 3.614(-0.6) | 4.958(-1.1) | 90.18(-0.2) | 89.82(0.2) | 120.025(0) |
| b.1 | 16.57(-1.5) | 5.719(-1.4) | 11.764(-0.7) | 87.59(2.8) | 127.06(-0.5) | 93.65(-4.1) |
| b.2 | 9.535(-0.5) | 9.228(-0.5) | 10.777(-1) | 90(0) | 90(0) | 90(0) |
| b.3 | 6.888(-0.5) | 7.028(-1.1) | 12.952(-0.4) | 90.10(0.7) | 97.29(0) | 98.28(0) |
| b.4 | 8.956(-0.4) | 11.556(-0.9) | 5.111(-0.7) | 90.56 (-0.6) | 89.28(0.8) | 108.71(-0.4) |
| c.1 | 7.052(-1.4) | 9.548(-0.7) | 6.883(-1) | 108.78 (-0.1) | 95.73(-0.9) | 95.34(0.6) |
| c.2 | 19.988(-1.1) | 6.036(-0.8) | 11.239(-1.1) | 90(0) | 90(0) | 90(0) |
| c.3 | 11.527(-0.9) | 5.13(-0.8) | 22.204(-1.2) | 90(0) | 90(0) | 90(0) |
| c.4 | 20.638(-0.8) | 15.607(-0.9) | 6.898(-0.9) | 90(0) | 97.17(0.5) | 89.87(0.1) |
| c.5 | 10.085(-0.5) | 10.084(-0.5) | 7.538(-0.5) | 90 (0) | 90(0) | 120(0) |
| d.1 | 7.665(-1) | 9.797(0) | 7.418(-1.1) | 110.94(0.7) | 103.59(-0.1) | 86.69(-0.2) |
| d.2 | 6.736(0) | 7.451(-0.9) | 22.73(-1.1) | 89.63(0.4) | 90.42(-0.5) | 122.22(0.8) |
| d.3 | 6.706(0.4) | 7.416(0.1) | 28.589(-2.1) | 90.70(-0.8) | 92.45(-2.7) | 122.65(0.5) |
| d.4 | 11.414(-1.2) | 7.416(-1) | 11.48(-0.1) | 98.36(0.8) | 97.05(0.1) | 90.23(-0.2) |
| d.5 | 8.009(-0.9) | 7.381(-0.8) | 7.139(-1) | 90.08(-0.1) | 95.53(-0.2) | 103.44(0) |
| d.6 | 8.786(-0.8) | 7.422(-0.8) | 14.193(-1.2) | 89.95(0) | 90.66(-0.3) | 102.25(-0.1) |
| d.7 | 10.423(-1) | 7.367(-0.1) | 7.159(-1.7) | 90.07(-0.1) | 106.48(-0.1) | 89.98(0) |
| d.8 | 10.732(-1.5) | 7.349(-1.2) | 10.784(1.3) | 103.22(-1.9) | 94.78(2.3) | 110.24(-0.5) |