| x | y | z | Uiso*/Ueq | ||
| Sm1 | 0.373309 (7) | 0.222784 (18) | 0.378119 (7) | 0.01049 (4) | |
| Sm2 | 0.374965 (8) | 0.250031 (17) | 0.896720 (7) | 0.01111 (5) | |
| N1 | 0.42996 (13) | 0.3322 (3) | 0.27802 (12) | 0.0125 (4) | |
| C1 | 0.38355 (15) | 0.4105 (3) | 0.21147 (15) | 0.0127 (5) | |
| C2 | 0.40694 (15) | 0.4323 (3) | 0.14877 (15) | 0.0139 (5) | |
| H2A | 0.3735 | 0.4861 | 0.1023 | 0.017* | |
| C3 | 0.48176 (15) | 0.3710 (3) | 0.15774 (15) | 0.0125 (5) | |
| C4 | 0.53246 (15) | 0.3029 (4) | 0.22948 (15) | 0.0136 (5) | |
| H4A | 0.5840 | 0.2707 | 0.2377 | 0.016* | |
| C5 | 0.50357 (15) | 0.2846 (3) | 0.28859 (15) | 0.0119 (5) | |
| C6 | 0.30319 (15) | 0.4640 (4) | 0.20964 (15) | 0.0145 (5) | |
| O1 | 0.26044 (11) | 0.5719 (3) | 0.15807 (11) | 0.0185 (4) | |
| O2 | 0.28618 (11) | 0.3912 (3) | 0.26427 (11) | 0.0206 (4) | |
| C7 | 0.50797 (15) | 0.3719 (3) | 0.08959 (14) | 0.0124 (5) | |
| O3 | 0.45938 (12) | 0.3160 (3) | 0.02671 (11) | 0.0219 (4) | |
| O4 | 0.57737 (11) | 0.4236 (3) | 0.10278 (11) | 0.0172 (4) | |
| C8 | 0.55086 (16) | 0.2082 (4) | 0.36836 (16) | 0.0146 (5) | |
| O5 | 0.62134 (12) | 0.1852 (3) | 0.38807 (12) | 0.0278 (5) | |
| O6 | 0.51110 (11) | 0.1716 (3) | 0.41069 (11) | 0.0183 (4) | |
| O7 | 0.36682 (12) | −0.0503 (3) | 0.29113 (11) | 0.0220 (4) | |
| H7B | 0.3178 | −0.0743 | 0.2654 | 0.026* | |
| H7A | 0.3869 | −0.0502 | 0.2585 | 0.026* | |
| O8 | 0.40849 (13) | 0.5640 (3) | 0.39790 (13) | 0.0267 (5) | |
| H8A | 0.4563 | 0.6135 | 0.4218 | 0.032* | |
| H8B | 0.3682 | 0.5986 | 0.4083 | 0.032* | |
| O9 | 0.37653 (13) | −0.0753 (3) | 0.45208 (12) | 0.0232 (4) | |
| H9A | 0.4159 | −0.0992 | 0.4946 | 0.028* | |
| H9B | 0.3363 | −0.1166 | 0.4672 | 0.028* | |
| N2 | 0.38147 (13) | 0.2822 (3) | 0.76366 (13) | 0.0126 (4) | |
| C9 | 0.31935 (15) | 0.3494 (3) | 0.70511 (15) | 0.0136 (5) | |
| C10 | 0.31717 (16) | 0.3588 (4) | 0.62931 (15) | 0.0164 (5) | |
| H10A | 0.2726 | 0.4017 | 0.5888 | 0.020* | |
| C11 | 0.38335 (16) | 0.3023 (4) | 0.61614 (15) | 0.0144 (5) | |
| C12 | 0.44856 (17) | 0.2360 (3) | 0.67751 (16) | 0.0142 (5) | |
| H12A | 0.4938 | 0.2004 | 0.6699 | 0.017* | |
| C13 | 0.44461 (16) | 0.2242 (3) | 0.75073 (16) | 0.0135 (5) | |
| C14 | 0.25231 (16) | 0.4146 (4) | 0.72805 (15) | 0.0148 (5) | |
| O10 | 0.19320 (12) | 0.4815 (3) | 0.67583 (11) | 0.0210 (4) | |
| O11 | 0.26175 (12) | 0.3950 (3) | 0.79795 (11) | 0.0232 (4) | |
| C15 | 0.38312 (17) | 0.3038 (4) | 0.53467 (15) | 0.0157 (5) | |
| O12 | 0.44658 (13) | 0.2832 (3) | 0.52504 (12) | 0.0221 (4) | |
| O13 | 0.31898 (12) | 0.3173 (3) | 0.47848 (11) | 0.0212 (4) | |
| C16 | 0.50960 (15) | 0.1461 (3) | 0.82233 (15) | 0.0134 (5) | |
| O14 | 0.57112 (12) | 0.0880 (3) | 0.81788 (11) | 0.0206 (4) | |
| O15 | 0.49458 (12) | 0.1467 (3) | 0.88390 (11) | 0.0198 (4) | |
| O16 | 0.39568 (13) | −0.0498 (3) | 0.97353 (11) | 0.0244 (4) | |
| H16B | 0.4251 | −0.0676 | 1.0162 | 0.029* | |
| H16A | 0.3898 | −0.1564 | 0.9530 | 0.029* | |
| O17 | 0.28096 (12) | 0.3100 (3) | 0.95460 (13) | 0.0283 (5) | |
| H17B | 0.2358 | 0.3132 | 0.9261 | 0.034* | |
| H17A | 0.2806 | 0.2465 | 0.9929 | 0.034* | |
| O18 | 0.21204 (15) | 0.6072 (3) | 0.41898 (14) | 0.0374 (6) | |
| H18B | 0.2389 | 0.5106 | 0.4367 | 0.045* | |
| H18A | 0.1688 | 0.5550 | 0.3908 | 0.045* |