TABLE 5.
Atomic coordinates and equivalent isotropic displacement parameters for 3c based on its X-ray crystal structure at 22°C
| Atom | Atomic coordinate (104) and equivalent isotopic displacement parameter (Å, 103)b
|
|||
|---|---|---|---|---|
| x | y | z | U(eq)a | |
| S1 | 2,787 (1) | 1,450 (1) | 4,913 (1) | 51 (1) |
| S2 | 2,938 (1) | 2,175 (1) | 7,812 (1) | 65 (1) |
| N1 | 1,819 (3) | 759 (1) | 6,769 (3) | 47 (1) |
| N3 | 3,649 (3) | 383 (1) | 5,748 (3) | 43 (1) |
| O1 | 4,643 (3) | −515 (1) | 6,250 (3) | 58 (1) |
| C2 | 2,724 (4) | 808 (1) | 5,931 (4) | 39 (1) |
| C4 | 3,739 (4) | −147 (1) | 6,458 (4) | 40 (1) |
| C5 | 2,741 (4) | −220 (1) | 7,391 (4) | 37 (1) |
| C6 | 1,849 (4) | 239 (1) | 7,500 (4) | 43 (1) |
| C7 | 777 (5) | 213 (2) | 8,499 (5) | 78 (1) |
| C8 | 24 (5) | 766 (2) | 8,675 (5) | 50 (1) |
| C9 | −1,424 (6) | 938 (2) | 7,542 (5) | 75 (1) |
| C10 | −2,116 (5) | 1,445 (2) | 7,721 (6) | 90 (2) |
| C11 | −1,367 (6) | 1,786 (2) | 9,039 (7) | 81 (1) |
| C12 | 51 (6) | 1,617 (2) | 10,179 (5) | 70 (1) |
| C13 | 740 (4) | 1,110 (2) | 10,006 (5) | 59 (1) |
| C14 | 2,770 (4) | −789 (1) | 8,215 (4) | 44 (1) |
| C15 | 2,224 (5) | −1,278 (2) | 7,015 (5) | 70 (1) |
| C16 | 4,395 (5) | −907 (2) | 9,555 (5) | 80 (1) |
| C17 | 1,768 (4) | 1,924 (1) | 5,816 (4) | 49 (1) |
| C18 | 4,318 (5) | 2,638 (2) | 7,388 (5) | 80 (1) |
| H3 | 4,210 (3) | 445 (1) | 5,163 (3) | 52 |
| H7A | −77 (5) | −63 (2) | 7,992 (5) | 93 |
| H7B | 1,421 (5) | 71 (2) | 9,579 (5) | 93 |
| H9A | −1,949 (6) | 709 (2) | 6,637 (5) | 89 |
| H10A | −3,101 (5) | 1,557 (2) | 6,937 (6) | 108 |
| H11A | −1,830 (6) | 2,131 (2) | 9,150 (7) | 98 |
| H12A | 564 (6) | 1,845 (2) | 11,088 (5) | 84 |
| H13A | 1,714 (4) | 997 (2) | 10,809 (5) | 71 |
| H14A | 1,987 (4) | −761 (1) | 8,740 (4) | 53 |
| H15A | 2,142 (28) | −1,621 (3) | 7,576 (7) | 104 |
| H15B | 2,995 (15) | −1,335 (7) | 6,515 (22) | 104 |
| H15C | 1,190 (14) | −1,190 (5) | 6,191 (17) | 104 |
| H16A | 4,660 (15) | −603 (6) | 10,340 (17) | 120 |
| H16B | 5,206 (7) | −931 (11) | 9,094 (6) | 120 |
| H16C | 4,349 (11) | −1,262 (6) | 10,079 (22) | 120 |
| H17A | 1,384 (4) | 2,253 (1) | 5,107 (4) | 58 |
| H17B | 828 (4) | 1,727 (1) | 5,853 (4) | 58 |
| H18A | 5,064 (20) | 2,796 (9) | 8,389 (6) | 120 |
| H18B | 3,731 (5) | 2,942 (6) | 6,685 (26) | 120 |
| H18C | 4,900 (23) | 2,424 (3) | 6,862 (29) | 120 |
a
U(eq) is defined as one-third of the trace of the orthogonalized Uij tensor.
b
Estimated standard deviations are given in parentheses.