| x | y | z | Uiso*/Ueq | ||
| I1 | 0.25574 (2) | 0.48014 (2) | 0.74401 (2) | 0.01967 (6) | |
| I2 | 0.02717 (2) | 0.01593 (2) | 0.75216 (2) | 0.02095 (7) | |
| Na1 | 0.45889 (8) | 0.30771 (15) | 0.87401 (15) | 0.0228 (4) | |
| Na2 | 0.54574 (8) | 0.37173 (13) | 0.56036 (14) | 0.0177 (3) | |
| H5A | 0.412 (3) | 0.150 (5) | 1.034 (5) | 0.048 (18)* | |
| O1 | 0.38099 (12) | 0.1816 (2) | 0.7525 (3) | 0.0205 (5) | |
| O2 | 0.29207 (14) | 0.0789 (3) | 0.8118 (2) | 0.0219 (6) | |
| O3 | 0.55979 (13) | 0.3377 (3) | 0.7678 (3) | 0.0252 (6) | |
| O4 | 0.57944 (14) | 0.3107 (3) | 0.9672 (2) | 0.0193 (6) | |
| O5 | 0.43527 (15) | 0.2101 (3) | 1.0559 (3) | 0.0212 (6) | |
| H5B | 0.418 (3) | 0.246 (5) | 1.113 (5) | 0.038 (15)* | |
| O6 | 0.42378 (16) | 0.5067 (3) | 0.8601 (3) | 0.0273 (7) | |
| H6A | 0.382266 | 0.512961 | 0.824831 | 0.041* | |
| H6B | 0.428059 | 0.568362 | 0.908724 | 0.041* | |
| O7 | 0.63392 (14) | 0.4980 (2) | 0.5020 (3) | 0.0225 (6) | |
| H7A | 0.659951 | 0.465242 | 0.444491 | 0.034* | |
| H7B | 0.662743 | 0.517998 | 0.565473 | 0.034* | |
| O8 | 0.49586 (16) | 0.4327 (3) | 0.3560 (3) | 0.0225 (6) | |
| H8A | 0.459 (3) | 0.425 (5) | 0.314 (6) | 0.049 (17)* | |
| H8B | 0.517 (3) | 0.453 (5) | 0.292 (7) | 0.06 (2)* | |
| N1 | 0.16954 (18) | 0.1758 (3) | 0.6228 (3) | 0.0167 (7) | |
| H1 | 0.137 (3) | 0.143 (5) | 0.651 (5) | 0.044 (17)* | |
| N2 | 0.13426 (15) | 0.2379 (3) | 0.5206 (3) | 0.0142 (7) | |
| N3 | 0.78736 (16) | 0.2584 (3) | 0.9016 (3) | 0.0180 (7) | |
| H3 | 0.783 (3) | 0.195 (5) | 0.850 (5) | 0.049 (17)* | |
| N4 | 0.83846 (16) | 0.2233 (3) | 0.9966 (3) | 0.0183 (8) | |
| C1 | 0.32344 (17) | 0.1332 (3) | 0.7334 (4) | 0.0155 (7) | |
| C2 | 0.29341 (19) | 0.1380 (4) | 0.6039 (4) | 0.0202 (8) | |
| H2A | 0.323168 | 0.092864 | 0.550794 | 0.024* | |
| H2B | 0.294100 | 0.220190 | 0.576042 | 0.024* | |
| C3 | 0.22141 (19) | 0.0918 (3) | 0.5852 (4) | 0.0186 (8) | |
| H3A | 0.213016 | 0.072622 | 0.497921 | 0.022* | |
| H3B | 0.216958 | 0.018875 | 0.632569 | 0.022* | |
| C4 | 0.0888 (2) | 0.3230 (4) | 0.5808 (4) | 0.0227 (9) | |
| H4A | 0.055992 | 0.280383 | 0.628483 | 0.034* | |
| H4B | 0.064620 | 0.370023 | 0.518335 | 0.034* | |
| H4C | 0.116052 | 0.374288 | 0.634871 | 0.034* | |
| C5 | 0.0924 (2) | 0.1603 (4) | 0.4372 (4) | 0.0204 (9) | |
| H5C | 0.122247 | 0.106328 | 0.395452 | 0.031* | |
| H5D | 0.067248 | 0.208076 | 0.376722 | 0.031* | |
| H5E | 0.060508 | 0.115656 | 0.484926 | 0.031* | |
| C6 | 0.1844 (2) | 0.3039 (4) | 0.4481 (4) | 0.0197 (8) | |
| H6C | 0.212631 | 0.352880 | 0.503036 | 0.029* | |
| H6D | 0.160127 | 0.353351 | 0.387941 | 0.029* | |
| H6E | 0.213223 | 0.248583 | 0.406033 | 0.029* | |
| C7 | 0.59886 (19) | 0.3209 (3) | 0.8594 (3) | 0.0149 (8) | |
| C8 | 0.67425 (19) | 0.3096 (3) | 0.8349 (3) | 0.0176 (8) | |
| H8C | 0.680210 | 0.244686 | 0.776752 | 0.021* | |
| H8D | 0.689360 | 0.382222 | 0.795342 | 0.021* | |
| C9 | 0.71953 (19) | 0.2876 (3) | 0.9479 (4) | 0.0185 (8) | |
| H9A | 0.722229 | 0.358018 | 1.000169 | 0.022* | |
| H9B | 0.701879 | 0.221932 | 0.996013 | 0.022* | |
| C10 | 0.8943 (2) | 0.1664 (4) | 0.9296 (4) | 0.0270 (10) | |
| H10A | 0.876446 | 0.097529 | 0.885963 | 0.040* | |
| H10B | 0.930579 | 0.142601 | 0.987910 | 0.040* | |
| H10C | 0.912211 | 0.221802 | 0.871014 | 0.040* | |
| C11 | 0.8123 (2) | 0.1393 (4) | 1.0886 (4) | 0.0309 (10) | |
| H11A | 0.779170 | 0.178956 | 1.138310 | 0.046* | |
| H11B | 0.850060 | 0.111068 | 1.141379 | 0.046* | |
| H11C | 0.790487 | 0.073026 | 1.046252 | 0.046* | |
| C12 | 0.8657 (2) | 0.3300 (4) | 1.0583 (5) | 0.0290 (10) | |
| H12A | 0.883202 | 0.383425 | 0.997423 | 0.044* | |
| H12B | 0.902343 | 0.308279 | 1.116894 | 0.044* | |
| H12C | 0.829389 | 0.368612 | 1.101424 | 0.044* |