| x | y | z | Uiso*/Ueq | ||
| Cr1 | 0.40542 (6) | 0.60336 (5) | 0.62841 (5) | 0.0131 (2) | |
| Cr2 | 0.17034 (6) | 0.56625 (5) | 0.73703 (5) | 0.0135 (2) | |
| Cr3 | 0.18005 (6) | 0.73269 (6) | 0.58877 (5) | 0.0140 (2) | |
| O1 | 0.4536 (3) | 0.6151 (3) | 0.7549 (2) | 0.0198 (8) | |
| O2 | 0.2966 (3) | 0.5724 (3) | 0.8261 (3) | 0.0205 (8) | |
| O3 | 0.3914 (3) | 0.4689 (3) | 0.6374 (3) | 0.0184 (7) | |
| O4 | 0.2208 (3) | 0.4442 (3) | 0.6949 (3) | 0.0198 (8) | |
| O5 | 0.1056 (3) | 0.6751 (3) | 0.7966 (3) | 0.0195 (7) | |
| O6 | 0.0969 (3) | 0.7819 (3) | 0.6894 (3) | 0.0195 (8) | |
| O7 | 0.0316 (3) | 0.5543 (3) | 0.6608 (3) | 0.0189 (7) | |
| O8 | 0.0452 (3) | 0.6588 (3) | 0.5512 (3) | 0.0192 (7) | |
| O9 | 0.3030 (3) | 0.8221 (3) | 0.6195 (2) | 0.0174 (7) | |
| O10 | 0.4560 (3) | 0.7309 (3) | 0.6132 (3) | 0.0193 (8) | |
| O11 | 0.2517 (3) | 0.7039 (3) | 0.4743 (2) | 0.0176 (7) | |
| O12 | 0.3748 (3) | 0.5871 (3) | 0.4972 (2) | 0.0172 (7) | |
| O13 | 0.2517 (3) | 0.6341 (2) | 0.6511 (2) | 0.0147 (7) | |
| O14 | −0.0709 (3) | 0.5678 (3) | 0.9306 (3) | 0.0256 (9) | |
| O15 | −0.2549 (4) | 0.5997 (3) | 0.9442 (3) | 0.0299 (10) | |
| H15 | −0.2433 | 0.6221 | 0.9951 | 0.045* | |
| O16 | 0.7058 (3) | 0.7280 (3) | 0.5673 (3) | 0.0267 (9) | |
| O17 | 0.8176 (4) | 0.7184 (3) | 0.6842 (3) | 0.0290 (9) | |
| O18 | 0.8263 (4) | 0.8364 (3) | 0.5964 (3) | 0.0358 (11) | |
| O1W | 0.5731 (3) | 0.5752 (3) | 0.6032 (2) | 0.0172 (7) | |
| H11 | 0.6042 | 0.6224 | 0.5825 | 0.026* | |
| H12 | 0.5765 | 0.5321 | 0.5662 | 0.026* | |
| O2W | 0.0843 (3) | 0.4914 (3) | 0.8268 (3) | 0.0200 (8) | |
| H21 | 0.0592 | 0.5266 | 0.8661 | 0.030* | |
| H22 | 0.1285 | 0.4524 | 0.8505 | 0.030* | |
| O3W | 0.1111 (3) | 0.8387 (3) | 0.5119 (3) | 0.0222 (8) | |
| H31 | 0.0424 | 0.8465 | 0.5247 | 0.033* | |
| H32 | 0.1152 | 0.8250 | 0.4578 | 0.033* | |
| N1 | 0.7827 (4) | 0.7597 (3) | 0.6176 (3) | 0.0214 (9) | |
| C1 | 0.3976 (4) | 0.6011 (3) | 0.8241 (3) | 0.0161 (9) | |
| C2 | 0.4557 (5) | 0.6207 (4) | 0.9128 (4) | 0.0213 (10) | |
| H2A | 0.4404 | 0.6845 | 0.9302 | 0.032* | |
| H2B | 0.5383 | 0.6116 | 0.9081 | 0.032* | |
| H2C | 0.4260 | 0.5787 | 0.9577 | 0.032* | |
| C3 | 0.3122 (4) | 0.4166 (4) | 0.6615 (3) | 0.0163 (9) | |
| C4 | 0.3268 (5) | 0.3144 (4) | 0.6485 (4) | 0.0233 (11) | |
| H4A | 0.3005 | 0.2816 | 0.7011 | 0.035* | |
| H4B | 0.4077 | 0.3005 | 0.6398 | 0.035* | |
| H4C | 0.2818 | 0.2946 | 0.5961 | 0.035* | |
| C5 | 0.0764 (4) | 0.7537 (4) | 0.7646 (4) | 0.0175 (10) | |
| C6 | 0.0117 (5) | 0.8165 (4) | 0.8254 (4) | 0.0213 (11) | |
| H6A | −0.0703 | 0.8035 | 0.8194 | 0.032* | |
| H6B | 0.0259 | 0.8809 | 0.8092 | 0.032* | |
| H6C | 0.0375 | 0.8060 | 0.8871 | 0.032* | |
| C7 | −0.0024 (4) | 0.5925 (4) | 0.5887 (3) | 0.0173 (10) | |
| C8 | −0.1111 (4) | 0.5551 (4) | 0.5464 (4) | 0.0217 (11) | |
| H8A | −0.1116 | 0.5672 | 0.4823 | 0.033* | |
| H8B | −0.1771 | 0.5854 | 0.5727 | 0.033* | |
| H8C | −0.1154 | 0.4886 | 0.5567 | 0.033* | |
| C9 | 0.4087 (4) | 0.8085 (4) | 0.6238 (3) | 0.0163 (9) | |
| C10 | 0.4856 (5) | 0.8895 (4) | 0.6411 (4) | 0.0214 (11) | |
| H10A | 0.4417 | 0.9466 | 0.6336 | 0.032* | |
| H10B | 0.5480 | 0.8887 | 0.5991 | 0.032* | |
| H10C | 0.5172 | 0.8862 | 0.7020 | 0.032* | |
| C11 | 0.3182 (4) | 0.6420 (3) | 0.4472 (3) | 0.0154 (9) | |
| C12 | 0.3291 (5) | 0.6330 (4) | 0.3480 (3) | 0.0213 (10) | |
| H12A | 0.2693 | 0.5918 | 0.3244 | 0.032* | |
| H12B | 0.4044 | 0.6076 | 0.3349 | 0.032* | |
| H12C | 0.3208 | 0.6939 | 0.3203 | 0.032* | |
| C13 | −0.1699 (4) | 0.5671 (4) | 0.9000 (4) | 0.0196 (10) | |
| C14 | −0.2012 (5) | 0.5280 (4) | 0.8109 (4) | 0.0220 (11) | |
| H14A | −0.1439 | 0.5463 | 0.7679 | 0.033* | |
| H14B | −0.2763 | 0.5515 | 0.7914 | 0.033* | |
| H14C | −0.2040 | 0.4606 | 0.8148 | 0.033* |