| x | y | z | Uiso*/Ueq | ||
| Cl1A | 0.00315 (2) | 0.38122 (5) | 0.00660 (3) | 0.0727 (2) | |
| Cl1B | −0.02194 (3) | 0.11218 (7) | 0.13048 (3) | 0.1022 (3) | |
| O3B | 0.06396 (4) | 0.16471 (9) | 0.35364 (5) | 0.0471 (4) | |
| O3A | 0.09043 (4) | 0.47091 (10) | 0.22402 (5) | 0.0505 (4) | |
| O1A | 0.14790 (4) | 0.46113 (10) | 0.33631 (5) | 0.0552 (4) | |
| O1B | 0.11282 (5) | 0.08114 (12) | 0.46213 (5) | 0.0638 (5) | |
| C4B | 0.09622 (6) | 0.06880 (15) | 0.41161 (7) | 0.0467 (6) | |
| O4B | 0.00787 (5) | 0.14032 (14) | 0.38558 (7) | 0.0771 (6) | |
| C3A | 0.10596 (6) | 0.48188 (14) | 0.27256 (7) | 0.0452 (5) | |
| C2B | 0.08669 (6) | 0.20953 (15) | 0.43892 (7) | 0.0461 (5) | |
| O2A | 0.12617 (5) | 0.55399 (11) | 0.39264 (6) | 0.0684 (5) | |
| O2B | 0.12353 (6) | 0.18768 (14) | 0.51548 (7) | 0.0878 (7) | |
| C3B | 0.08012 (6) | 0.15335 (14) | 0.40187 (7) | 0.0426 (5) | |
| O4A | 0.04964 (5) | 0.38007 (13) | 0.25749 (7) | 0.0760 (6) | |
| C14B | 0.02723 (7) | 0.14902 (15) | 0.34900 (9) | 0.0495 (5) | |
| C15A | 0.04755 (6) | 0.41041 (15) | 0.16718 (8) | 0.0473 (5) | |
| C4A | 0.13868 (6) | 0.43041 (15) | 0.28488 (8) | 0.0456 (5) | |
| C2A | 0.09730 (6) | 0.53748 (15) | 0.30876 (8) | 0.0475 (5) | |
| C18A | 0.02002 (7) | 0.39289 (16) | 0.06878 (9) | 0.0536 (6) | |
| C10B | 0.07750 (7) | 0.30075 (14) | 0.44688 (8) | 0.0507 (6) | |
| C15B | 0.01616 (7) | 0.14247 (15) | 0.29445 (8) | 0.0483 (6) | |
| C1A | 0.12374 (6) | 0.52220 (16) | 0.35084 (8) | 0.0521 (6) | |
| C1B | 0.10901 (8) | 0.16266 (17) | 0.47698 (9) | 0.0575 (7) | |
| C9A | 0.13225 (7) | 0.33631 (15) | 0.28790 (9) | 0.0549 (6) | |
| H9A1 | 0.1132 | 0.3250 | 0.3127 | 0.066* | |
| H9A2 | 0.1242 | 0.3160 | 0.2545 | 0.066* | |
| C5B | 0.12637 (7) | 0.04672 (16) | 0.37402 (9) | 0.0545 (6) | |
| H5B1 | 0.1447 | 0.0905 | 0.3746 | 0.065* | |
| H5B2 | 0.1165 | 0.0438 | 0.3394 | 0.065* | |
| C10A | 0.06847 (7) | 0.60518 (16) | 0.31275 (9) | 0.0575 (6) | |
| C13B | 0.05873 (8) | 0.31114 (17) | 0.49930 (9) | 0.0637 (7) | |
| H13A | 0.0366 | 0.2792 | 0.4997 | 0.096* | |
| H13B | 0.0532 | 0.3693 | 0.5049 | 0.096* | |
| H13C | 0.0746 | 0.2915 | 0.5261 | 0.096* | |
| C16A | 0.06230 (7) | 0.45537 (17) | 0.12668 (9) | 0.0604 (7) | |
| H16A | 0.0815 | 0.4919 | 0.1326 | 0.072* | |
| C18B | −0.00723 (8) | 0.12364 (18) | 0.19398 (10) | 0.0672 (7) | |
| C14A | 0.06147 (7) | 0.41611 (16) | 0.22033 (9) | 0.0530 (6) | |
| C17A | 0.04845 (7) | 0.44605 (18) | 0.07712 (9) | 0.0654 (7) | |
| H17A | 0.0585 | 0.4759 | 0.0498 | 0.078* | |
| C9B | 0.06823 (8) | −0.00147 (16) | 0.41604 (9) | 0.0601 (7) | |
| H9B1 | 0.0507 | 0.0128 | 0.4425 | 0.072* | |
| H9B2 | 0.0553 | −0.0068 | 0.3836 | 0.072* | |
| C17B | 0.02832 (8) | 0.14396 (19) | 0.20332 (9) | 0.0705 (8) | |
| H17B | 0.0444 | 0.1510 | 0.1760 | 0.085* | |
| C5A | 0.17047 (7) | 0.44987 (17) | 0.24881 (10) | 0.0603 (6) | |
| H5A1 | 0.1636 | 0.4361 | 0.2137 | 0.072* | |
| H5A2 | 0.1757 | 0.5094 | 0.2501 | 0.072* | |
| C20A | 0.01904 (7) | 0.35653 (18) | 0.15744 (10) | 0.0624 (7) | |
| H20A | 0.0091 | 0.3257 | 0.1844 | 0.075* | |
| C12B | 0.05240 (9) | 0.33359 (18) | 0.40462 (10) | 0.0737 (8) | |
| H12A | 0.0638 | 0.3265 | 0.3716 | 0.110* | |
| H12B | 0.0476 | 0.3920 | 0.4104 | 0.110* | |
| H12C | 0.0300 | 0.3029 | 0.4053 | 0.110* | |
| C8B | 0.08588 (9) | −0.08465 (18) | 0.42932 (11) | 0.0753 (8) | |
| H8B1 | 0.0958 | −0.0818 | 0.4639 | 0.090* | |
| H8B2 | 0.0676 | −0.1285 | 0.4287 | 0.090* | |
| C8A | 0.16645 (8) | 0.28981 (18) | 0.30364 (10) | 0.0675 (7) | |
| H8A1 | 0.1735 | 0.3070 | 0.3381 | 0.081* | |
| H8A2 | 0.1616 | 0.2301 | 0.3044 | 0.081* | |
| C16B | 0.04022 (7) | 0.15393 (17) | 0.25371 (9) | 0.0599 (7) | |
| H16B | 0.0643 | 0.1683 | 0.2602 | 0.072* | |
| C20B | −0.01944 (7) | 0.12262 (18) | 0.28364 (10) | 0.0630 (7) | |
| H20B | −0.0358 | 0.1156 | 0.3107 | 0.076* | |
| C6B | 0.14402 (8) | −0.03720 (19) | 0.38767 (10) | 0.0704 (8) | |
| H6B1 | 0.1617 | −0.0518 | 0.3614 | 0.084* | |
| H6B2 | 0.1567 | −0.0320 | 0.4203 | 0.084* | |
| C19A | 0.00512 (7) | 0.34772 (18) | 0.10824 (10) | 0.0634 (7) | |
| H19A | −0.0142 | 0.3115 | 0.1021 | 0.076* | |
| C11B | 0.11281 (9) | 0.3518 (2) | 0.44694 (12) | 0.0801 (8) | |
| H11A | 0.1289 | 0.3303 | 0.4729 | 0.120* | |
| H11B | 0.1074 | 0.4095 | 0.4542 | 0.120* | |
| H11C | 0.1242 | 0.3477 | 0.4138 | 0.120* | |
| C6A | 0.20449 (7) | 0.40152 (19) | 0.26288 (12) | 0.0722 (8) | |
| H6A1 | 0.2136 | 0.4217 | 0.2957 | 0.087* | |
| H6A2 | 0.2230 | 0.4115 | 0.2370 | 0.087* | |
| C19B | −0.03141 (8) | 0.1130 (2) | 0.23358 (11) | 0.0716 (8) | |
| H19B | −0.0555 | 0.0995 | 0.2268 | 0.086* | |
| C7B | 0.11592 (9) | −0.10624 (18) | 0.39169 (12) | 0.0777 (9) | |
| H7B1 | 0.1277 | −0.1576 | 0.4027 | 0.093* | |
| H7B2 | 0.1054 | −0.1162 | 0.3579 | 0.093* | |
| C13A | 0.04307 (9) | 0.5836 (3) | 0.35757 (13) | 0.0980 (11) | |
| H13D | 0.0310 | 0.5316 | 0.3505 | 0.147* | |
| H13E | 0.0254 | 0.6273 | 0.3616 | 0.147* | |
| H13F | 0.0570 | 0.5784 | 0.3887 | 0.147* | |
| C11A | 0.08709 (10) | 0.68975 (19) | 0.32289 (14) | 0.0935 (10) | |
| H11D | 0.1028 | 0.6848 | 0.3523 | 0.140* | |
| H11E | 0.0690 | 0.7317 | 0.3295 | 0.140* | |
| H11F | 0.1011 | 0.7055 | 0.2932 | 0.140* | |
| C12A | 0.04636 (9) | 0.6131 (2) | 0.26344 (12) | 0.0845 (9) | |
| H12D | 0.0624 | 0.6222 | 0.2348 | 0.127* | |
| H12E | 0.0299 | 0.6596 | 0.2664 | 0.127* | |
| H12F | 0.0328 | 0.5625 | 0.2579 | 0.127* | |
| C7A | 0.19715 (8) | 0.30731 (19) | 0.26668 (11) | 0.0763 (8) | |
| H7A1 | 0.1910 | 0.2856 | 0.2328 | 0.092* | |
| H7A2 | 0.2189 | 0.2789 | 0.2784 | 0.092* |