Atom | x | y | z | U(eq) |
---|---|---|---|---|
O-1 | −25 (1) | 977 (3) | 1314 (1) | 51 (1) |
O-3 | −3372 (1) | 2731 (3) | 5469 (1) | 83 (1) |
O-7 | −2027 (1) | 2846 (5) | 5367 (1) | 68 (1) |
N-1 | −3674 (1) | 1692 (4) | 3531 (1) | 47 (1) |
N-3 | −2696 (1) | 1468 (4) | 2922 (1) | 46 (1) |
N-4 | −1577 (1) | 1765 (4) | 3250 (1) | 44 (1) |
C-2 | −3373 (2) | 1471 (5) | 3051 (2) | 49 (1) |
C-4 | −2268 (2) | 1735 (5) | 3349 (2) | 40 (1) |
C-5 | −2093 (2) | 2283 (5) | 4371 (2) | 43 (1) |
C-6 | −2376 (2) | 2544 (5) | 4882 (2) | 49 (1) |
C-7 | −3102 (2) | 2503 (6) | 4954 (2) | 52 (1) |
C-8 | −3520 (2) | 2222 (6) | 4504 (2) | 52 (1) |
C-9 | −3238 (2) | 1965 (5) | 3971 (2) | 40 (1) |
C-10 | −2514 (2) | 2005 (5) | 3903 (2) | 38 (1) |
C-11 | −1221 (2) | 1573 (5) | 2738 (2) | 40 (1) |
C-12 | −1418 (2) | 393 (5) | 2314 (2) | 45 (1) |
C-13 | −1018 (2) | 216 (5) | 1844 (2) | 44 (1) |
C-14 | −411 (2) | 1206 (5) | 1786 (2) | 40 (1) |
C-15 | −218 (2) | 2387 (5) | 2208 (2) | 44 (1) |
C-16 | −613 (2) | 2569 (5) | 2676 (2) | 46 (1) |
C-17 | −1292 (2) | 2823 (8) | 5340 (2) | 71 (1) |
C-20 | −2779 (6) | 4670 (30) | 6301 (5) | 203 (6) |
C-21 | −5 (3) | −4037 (9) | 910 (3) | 114 (2) |
C-22 | −3196 (4) | 5158 (12) | 6644 (3) | 119 (3) |
C-23 | −2899 (4) | 3438 (10) | 6616 (4) | 99 (2) |
O-24 | 442 (1) | −2488 (5) | 929 (1) | 70 (1) |
H-1 | 381 | 1189 | 1383 | 67 (14) |
H-3 | −3798 | 2628 | 5449 | 124 |
H-4 | −1321 | 1921 | 3537 | 53 |
H-2A | −3669 | 1289 | 2753 | 59 |
H-5A | −1616 | 2289 | 4330 | 52 |
H-8A | −3995 | 2201 | 4551 | 63 |
H-12A | −1822 | −280 | 2347 | 53 |
H-13A | −1156 | −576 | 1563 | 53 |
H-15A | 185 | 3066 | 2173 | 53 |
H-16A | −473 | 3365 | 2956 | 55 |
H-17A | −1106 | 3054 | 5702 | 107 |
H-17B | −1137 | 3755 | 5088 | 107 |
H-17C | −1139 | 1645 | 5212 | 107 |
Data was collected at room temperature (1 = 0.71073 Å) and refined using full-matrix least-squares refinement onF2. U(eq) is defined as one-third of the trace of the orthogonalized Uij tensor.