TABLE 4.
Atomic coordinates and equivalent isotropic displacement parameters for 3b based on its X-ray crystal structure at 22°C
| Atom | Atomic coordinate (104) and equivalent isotropic displacement parameter (Å, 103)b
|
|||
|---|---|---|---|---|
| x | y | z | U(eq)a | |
| S1 | 8,080 (2) | 2,998 (1) | 532 (1) | 60 (1) |
| S2 | 5,831 (2) | 5,424 (1) | 871 (1) | 79 (1) |
| O1 | 2,787 (5) | −801 (2) | 347 (1) | 74 (1) |
| N1 | 4,538 (5) | 2,146 (2) | 1,133 (1) | 49 (1) |
| N3 | 5,010 (5) | 1,011 (2) | 481 (1) | 53 (1) |
| C2 | 5,613 (6) | 1,980 (3) | 748 (1) | 47 (1) |
| C4 | 3,231 (7) | 84 (3) | 601 (1) | 55 (1) |
| C5 | 2,015 (6) | 238 (3) | 1,029 (1) | 52 (1) |
| C6 | 2,693 (6) | 1,264 (3) | 1,268 (1) | 50 (1) |
| C7 | 113 (8) | −794 (3) | 1,164 (1) | 69 (1) |
| C8 | 1,773 (10) | −1,884 (4) | 1,341 (2) | 93 (1) |
| C9 | 1,436 (7) | 1,572 (3) | 1,708 (1) | 60 (1) |
| C10 | 3,421 (7) | 1,473 (3) | 2,104 (1) | 56 (1) |
| C11 | 5,121 (8) | 2,421 (4) | 2,234 (1) | 76 (1) |
| C12 | 6,938 (10) | 2,331 (5) | 2,609 (1) | 96 (1) |
| C13 | 7,025 (11) | 1,282 (6) | 2,850 (2) | 106 (2) |
| C14 | 5,312 (13) | 345 (5) | 2,730 (2) | 117 (2) |
| C15 | 3,557 (10) | 432 (4) | 2,355 (1) | 91 (1) |
| C16 | 8,199 (7) | 4,179 (3) | 952 (1) | 62 (1) |
| C17 | 7,394 (10) | 6,198 (4) | 420 (1) | 93 (1) |
| H1 | 5,764 (5) | 969 (2) | 227 (1) | 64 |
| H2 | −1,100 (8) | −501 (3) | 1,392 (1) | 83 |
| H3 | −1,054 (8) | −1,048 (3) | 909 (1) | 83 |
| H4 | 515 (10) | −2,524 (4) | 1,425 (2) | 139 |
| H5 | 2,906 (10) | −1,637 (4) | 1,597 (2) | 139 |
| H6 | 2,952 (10) | −2,184 (4) | 1,115 (2) | 139 |
| H7 | 713 (7) | 2,406 (3) | 1,692 (1) | 72 |
| H8 | −131 (7) | 1,026 (3) | 1,751 (1) | 72 |
| H9 | 5,072 (8) | 3,146 (4) | 2,069 (1) | 91 |
| H10 | 8,083 (10) | 2,991 (5) | 2,692 (1) | 115 |
| H11 | 8,254 (11) | 1,208 (6) | 3,097 (2) | 127 |
| H12 | 5,314 (13) | −368 (5) | 2,901 (2) | 140 |
| H13 | 2,441 (10) | −237 (4) | 2,272 (1) | 110 |
| H14 | 7,847 (7) | 3,799 (3) | 1,236 (1) | 74 |
| H15 | 10,080 (7) | 4,511 (3) | 973 (1) | 74 |
| H16 | 6,399 (42) | 6,948 (15) | 355 (7) | 140 |
| H17 | 7,313 (60) | 5,678 (12) | 161 (3) | 140 |
| H18 | 9,309 (21) | 6,383 (26) | 501 (4) | 140 |
a
U(eq) is defined as one-third of the trace of the orthogonalized Uij tensor.
b
Estimated standard deviations are given in parentheses.