x | y | z | Uiso*/Ueq | Occ. (<1) | |
S1 | 1.45953 (7) | −0.16107 (8) | 0.88120 (2) | 0.06222 (18) | 0.8733 (12) |
O1 | 0.84520 (16) | 0.13801 (13) | 0.97160 (4) | 0.0513 (3) | 0.8733 (12) |
O2 | 0.76016 (19) | 0.09511 (15) | 0.72666 (5) | 0.0575 (3) | 0.8733 (12) |
O3 | 0.9259 (3) | 0.42341 (16) | 0.85963 (6) | 0.0587 (5) | 0.8733 (12) |
H3B | 0.9165 | 0.3803 | 0.8326 | 0.088* | 0.8733 (12) |
O4 | 0.89510 (17) | 0.28109 (14) | 0.77045 (4) | 0.0553 (3) | 0.8733 (12) |
O5 | 0.91759 (18) | −0.05801 (15) | 0.93159 (5) | 0.0536 (3) | 0.8733 (12) |
O6 | 0.8790 (3) | −0.19519 (16) | 0.84525 (7) | 0.0568 (5) | 0.8733 (12) |
H6B | 0.8911 | −0.1515 | 0.8722 | 0.085* | 0.8733 (12) |
C1 | 0.9078 (6) | 0.0795 (4) | 0.93266 (16) | 0.0437 (6) | 0.8733 (12) |
C2 | 0.8154 (3) | 0.2889 (2) | 0.97464 (11) | 0.0454 (5) | 0.8733 (12) |
C3 | 0.7596 (4) | 0.3388 (4) | 1.01761 (10) | 0.0595 (7) | 0.8733 (12) |
H3A | 0.7469 | 0.2730 | 1.0432 | 0.071* | 0.8733 (12) |
C4 | 0.7237 (4) | 0.4894 (4) | 1.02097 (11) | 0.0656 (7) | 0.8733 (12) |
H4A | 0.6850 | 0.5251 | 1.0492 | 0.079* | 0.8733 (12) |
C5 | 0.7441 (4) | 0.5881 (3) | 0.98318 (13) | 0.0642 (7) | 0.8733 (12) |
H5A | 0.7203 | 0.6892 | 0.9864 | 0.077* | 0.8733 (12) |
C6 | 0.7992 (6) | 0.5377 (3) | 0.94110 (12) | 0.0554 (6) | 0.8733 (12) |
H6A | 0.8108 | 0.6040 | 0.9155 | 0.066* | 0.8733 (12) |
C7 | 0.8381 (4) | 0.3853 (3) | 0.93660 (9) | 0.0428 (5) | 0.8733 (12) |
C8 | 0.9078 (2) | 0.32467 (17) | 0.89533 (6) | 0.0420 (4) | 0.8733 (12) |
C9 | 0.9528 (4) | 0.1773 (2) | 0.89474 (9) | 0.0378 (4) | 0.8733 (12) |
C10 | 1.0443 (4) | 0.1109 (4) | 0.85510 (13) | 0.0396 (8) | 0.8733 (12) |
H10A | 1.0938 | 0.1980 | 0.8409 | 0.048* | 0.8733 (12) |
C11 | 0.9188 (6) | 0.0448 (3) | 0.81078 (11) | 0.0407 (6) | 0.8733 (12) |
C12 | 0.8608 (3) | 0.1469 (3) | 0.76989 (8) | 0.0461 (5) | 0.8733 (12) |
C13 | 0.7010 (9) | −0.0501 (5) | 0.72286 (15) | 0.0534 (7) | 0.8733 (12) |
C14 | 0.5957 (4) | −0.0905 (4) | 0.67758 (12) | 0.0706 (8) | 0.8733 (12) |
H14A | 0.5711 | −0.0229 | 0.6512 | 0.085* | 0.8733 (12) |
C15 | 0.5291 (6) | −0.2335 (5) | 0.67314 (16) | 0.0771 (12) | 0.8733 (12) |
H15A | 0.4580 | −0.2631 | 0.6434 | 0.093* | 0.8733 (12) |
C16 | 0.5671 (5) | −0.3337 (4) | 0.71256 (16) | 0.0723 (9) | 0.8733 (12) |
H16A | 0.5216 | −0.4300 | 0.7088 | 0.087* | 0.8733 (12) |
C17 | 0.6707 (3) | −0.2930 (3) | 0.75702 (11) | 0.0623 (6) | 0.8733 (12) |
H17A | 0.6953 | −0.3614 | 0.7832 | 0.075* | 0.8733 (12) |
C18 | 0.7395 (4) | −0.1476 (3) | 0.76278 (10) | 0.0497 (6) | 0.8733 (12) |
C19 | 0.8497 (3) | −0.0960 (2) | 0.80817 (8) | 0.0447 (4) | 0.8733 (12) |
C20 | 1.2020 (10) | 0.0152 (9) | 0.8759 (4) | 0.0407 (7) | 0.8733 (12) |
C21 | 1.2656 (6) | −0.0971 (7) | 0.8509 (3) | 0.0486 (12) | 0.8733 (12) |
H21A | 1.2083 | −0.1347 | 0.8203 | 0.058* | 0.8733 (12) |
C22 | 1.4673 (6) | −0.0292 (5) | 0.93173 (17) | 0.0635 (9) | 0.8733 (12) |
H22A | 1.5562 | −0.0180 | 0.9594 | 0.076* | 0.8733 (12) |
C23 | 1.3173 (5) | 0.0507 (4) | 0.92124 (15) | 0.0470 (9) | 0.8733 (12) |
H23A | 1.2913 | 0.1249 | 0.9427 | 0.056* | 0.8733 (12) |
S1X | 1.4837 (13) | −0.0494 (11) | 0.9255 (3) | 0.06222 (18) | 0.1267 (12) |
O1X | 0.7724 (12) | −0.2372 (9) | 0.8067 (3) | 0.062 (2) | 0.1267 (12) |
O2X | 0.8652 (14) | 0.4728 (9) | 0.8836 (4) | 0.062 (2) | 0.1267 (12) |
O3X | 0.8690 (18) | 0.1683 (14) | 0.7452 (5) | 0.072 (4) | 0.1267 (12) |
H3XB | 0.8894 | 0.2340 | 0.7666 | 0.107* | 0.1267 (12) |
O4X | 0.9408 (13) | 0.3872 (9) | 0.8135 (3) | 0.063 (2) | 0.1267 (12) |
O5X | 0.9168 (13) | −0.1677 (9) | 0.8805 (4) | 0.057 (2) | 0.1267 (12) |
O6X | 0.921 (3) | 0.041 (2) | 0.9416 (9) | 0.060 (5) | 0.1267 (12) |
H6XB | 0.9180 | −0.0187 | 0.9186 | 0.089* | 0.1267 (12) |
C1X | 0.867 (2) | −0.1342 (16) | 0.8351 (5) | 0.044 (3) | 0.1267 (12) |
C2X | 0.708 (2) | −0.205 (2) | 0.7575 (5) | 0.041 (3) | 0.1267 (12) |
C3X | 0.612 (4) | −0.319 (2) | 0.7318 (8) | 0.067 (5) | 0.1267 (12) |
H3XA | 0.5931 | −0.4090 | 0.7469 | 0.081* | 0.1267 (12) |
C4X | 0.547 (4) | −0.289 (2) | 0.6821 (8) | 0.063 (6) | 0.1267 (12) |
H4XA | 0.4900 | −0.3648 | 0.6620 | 0.075* | 0.1267 (12) |
C5X | 0.564 (3) | −0.150 (2) | 0.6611 (7) | 0.062 (4) | 0.1267 (12) |
H5XA | 0.5047 | −0.1309 | 0.6287 | 0.074* | 0.1267 (12) |
C6X | 0.662 (2) | −0.041 (2) | 0.6862 (7) | 0.057 (4) | 0.1267 (12) |
H6XA | 0.6848 | 0.0477 | 0.6706 | 0.068* | 0.1267 (12) |
C7X | 0.730 (6) | −0.067 (3) | 0.7375 (9) | 0.053 (5) | 0.1267 (12) |
C8X | 0.8470 (16) | 0.0409 (14) | 0.7668 (4) | 0.051 (3) | 0.1267 (12) |
C9X | 0.903 (4) | 0.007 (2) | 0.8152 (6) | 0.044 (4) | 0.1267 (12) |
C10X | 1.036 (3) | 0.109 (2) | 0.8465 (9) | 0.035 (3) | 0.1267 (12) |
H10B | 1.0791 | 0.1734 | 0.8222 | 0.042* | 0.1267 (12) |
C11X | 0.964 (3) | 0.2153 (14) | 0.8809 (6) | 0.044 (3) | 0.1267 (12) |
C12X | 0.924 (2) | 0.3609 (12) | 0.8574 (5) | 0.047 (3) | 0.1267 (12) |
C13X | 0.829 (3) | 0.4443 (15) | 0.9315 (6) | 0.038 (3) | 0.1267 (12) |
C14X | 0.774 (4) | 0.565 (2) | 0.9559 (8) | 0.053 (5) | 0.1267 (12) |
H14B | 0.7633 | 0.6592 | 0.9412 | 0.064* | 0.1267 (12) |
C15X | 0.737 (3) | 0.5410 (17) | 1.0020 (8) | 0.054 (6) | 0.1267 (12) |
H15B | 0.7079 | 0.6225 | 1.0200 | 0.065* | 0.1267 (12) |
C16X | 0.741 (3) | 0.4021 (18) | 1.0232 (7) | 0.062 (6) | 0.1267 (12) |
H16B | 0.7078 | 0.3873 | 1.0540 | 0.074* | 0.1267 (12) |
C17X | 0.796 (3) | 0.2868 (17) | 0.9977 (6) | 0.047 (4) | 0.1267 (12) |
H17B | 0.8025 | 0.1920 | 1.0120 | 0.057* | 0.1267 (12) |
C18X | 0.8430 (18) | 0.3042 (14) | 0.9506 (6) | 0.037 (3) | 0.1267 (12) |
C19X | 0.9143 (15) | 0.1805 (13) | 0.9233 (5) | 0.042 (2) | 0.1267 (12) |
C20X | 1.196 (7) | 0.025 (7) | 0.873 (3) | 0.0407 (7) | 0.1267 (12) |
C21X | 1.319 (3) | 0.076 (3) | 0.9116 (10) | 0.037 (4) | 0.1267 (12) |
H21B | 1.3146 | 0.1672 | 0.9278 | 0.044* | 0.1267 (12) |
C22X | 1.411 (2) | −0.149 (2) | 0.8693 (7) | 0.0635 (9) | 0.1267 (12) |
H22B | 1.4762 | −0.2128 | 0.8532 | 0.076* | 0.1267 (12) |
C23X | 1.242 (4) | −0.114 (5) | 0.8543 (18) | 0.047 (6) | 0.1267 (12) |
H23B | 1.1634 | −0.1750 | 0.8336 | 0.057* | 0.1267 (12) |