| x | y | z | Uiso*/Ueq | ||
| Sb1 | 0.91679 (3) | 0.20198 (3) | 0.387503 (15) | 0.02665 (9) | |
| Sb2 | 0.66946 (3) | 0.33966 (2) | 0.362555 (16) | 0.02828 (10) | |
| Sb3 | 0.75841 (3) | 0.12411 (2) | 0.410855 (16) | 0.02666 (9) | |
| Sb4 | 0.70480 (3) | 0.19402 (3) | 0.506203 (15) | 0.02748 (10) | |
| Sb5 | 0.71263 (3) | 0.34468 (2) | 0.474027 (16) | 0.02924 (10) | |
| Sb6 | 0.64158 (3) | 0.18833 (3) | 0.337947 (15) | 0.02665 (9) | |
| Sb7 | 0.85396 (3) | 0.35016 (2) | 0.395167 (16) | 0.02880 (10) | |
| Rb1 | 0.46710 (4) | 0.21983 (3) | 0.44607 (2) | 0.02518 (12) | |
| Rb2 | 0.95927 (4) | 0.22994 (3) | 0.53318 (2) | 0.02658 (12) | |
| Rb3 | 0.83514 (4) | 0.24754 (3) | 0.24583 (2) | 0.02490 (12) | |
| O1 | 0.4008 (3) | 0.1621 (3) | 0.55500 (16) | 0.0305 (9) | |
| O2 | 0.4390 (3) | 0.3207 (3) | 0.53895 (16) | 0.0319 (10) | |
| O3 | 0.3847 (3) | 0.3825 (3) | 0.44145 (17) | 0.0322 (10) | |
| O4 | 0.3449 (3) | 0.1260 (3) | 0.36889 (17) | 0.0309 (9) | |
| O5 | 0.3690 (3) | 0.2854 (3) | 0.35223 (17) | 0.0333 (10) | |
| O6 | 0.4027 (3) | 0.0608 (3) | 0.46431 (17) | 0.0312 (10) | |
| O7 | 0.8969 (3) | 0.1597 (3) | 0.64160 (16) | 0.0297 (9) | |
| O8 | 1.1401 (3) | 0.1445 (3) | 0.51457 (16) | 0.0285 (9) | |
| O9 | 1.1337 (3) | 0.3047 (3) | 0.49512 (18) | 0.0335 (10) | |
| O10 | 0.8821 (3) | 0.3195 (3) | 0.62418 (16) | 0.0335 (10) | |
| O11 | 0.9924 (3) | 0.0684 (2) | 0.56761 (16) | 0.0282 (9) | |
| O12 | 1.0241 (3) | 0.3883 (3) | 0.56777 (17) | 0.0342 (10) | |
| O13 | 1.0195 (3) | 0.3198 (3) | 0.23963 (17) | 0.0330 (10) | |
| O14 | 0.7086 (3) | 0.1838 (2) | 0.15877 (16) | 0.0280 (9) | |
| O15 | 0.7067 (3) | 0.3442 (2) | 0.18593 (16) | 0.0290 (9) | |
| O16 | 1.0121 (3) | 0.1585 (3) | 0.21902 (18) | 0.0346 (10) | |
| O17 | 0.8777 (3) | 0.4112 (3) | 0.20401 (16) | 0.0305 (9) | |
| O18 | 0.8425 (3) | 0.0911 (2) | 0.20396 (18) | 0.0315 (10) | |
| N1 | 0.4990 (5) | 0.3665 (4) | 0.2515 (2) | 0.0469 (16) | |
| H1C | 0.5459 | 0.3338 | 0.2490 | 0.070* | |
| H1D | 0.4724 | 0.3721 | 0.2189 | 0.070* | |
| H1E | 0.4588 | 0.3474 | 0.2747 | 0.070* | |
| N2 | 0.6607 (5) | 0.3774 (4) | 0.6247 (2) | 0.0504 (16) | |
| H2C | 0.6689 | 0.4289 | 0.6269 | 0.076* | |
| H2D | 0.6134 | 0.3636 | 0.6447 | 0.076* | |
| H2E | 0.6501 | 0.3640 | 0.5902 | 0.076* | |
| N3 | 1.1030 (5) | 0.3669 (6) | 0.3577 (3) | 0.068 (2) | |
| H3C | 1.0855 | 0.3494 | 0.3899 | 0.102* | |
| H3D | 1.0795 | 0.3366 | 0.3316 | 0.102* | |
| H3E | 1.0834 | 0.4158 | 0.3530 | 0.102* | |
| N4 | 0.7473 (6) | 0.4847 (5) | 0.7235 (3) | 0.070 (2) | |
| H4C | 0.6910 | 0.4797 | 0.7099 | 0.105* | |
| H4D | 0.7602 | 0.5352 | 0.7278 | 0.105* | |
| H4E | 0.7510 | 0.4607 | 0.7556 | 0.105* | |
| C1 | 0.3557 (4) | 0.0185 (4) | 0.4250 (3) | 0.0319 (14) | |
| H1A | 0.2908 | 0.0224 | 0.4308 | 0.038* | |
| H1B | 0.3728 | −0.0361 | 0.4271 | 0.038* | |
| C2 | 0.9556 (4) | 0.0390 (4) | 0.6156 (2) | 0.0318 (14) | |
| H2A | 1.0001 | 0.0435 | 0.6449 | 0.038* | |
| H2B | 0.9410 | −0.0158 | 0.6109 | 0.038* | |
| C3 | 0.7783 (4) | 0.0619 (4) | 0.1680 (2) | 0.0294 (13) | |
| H3A | 0.7679 | 0.0070 | 0.1751 | 0.035* | |
| H3B | 0.7991 | 0.0674 | 0.1311 | 0.035* | |
| C4 | 1.0808 (4) | 0.1947 (4) | 0.2498 (3) | 0.0343 (14) | |
| H4A | 1.1366 | 0.1647 | 0.2476 | 0.041* | |
| H4B | 1.0633 | 0.1972 | 0.2875 | 0.041* | |
| C5 | 0.6926 (4) | 0.1067 (4) | 0.1752 (3) | 0.0292 (13) | |
| H5A | 0.6439 | 0.0839 | 0.1535 | 0.035* | |
| H5B | 0.6750 | 0.1056 | 0.2130 | 0.035* | |
| C6 | 0.8218 (4) | 0.2046 (4) | 0.6591 (2) | 0.0332 (14) | |
| H6A | 0.7955 | 0.1808 | 0.6909 | 0.040* | |
| H6B | 0.7754 | 0.2066 | 0.6306 | 0.040* | |
| C7 | 0.3157 (5) | 0.2378 (4) | 0.3193 (2) | 0.0374 (16) | |
| H7A | 0.3121 | 0.2596 | 0.2830 | 0.045* | |
| H7B | 0.2546 | 0.2352 | 0.3334 | 0.045* | |
| C8 | 1.0744 (4) | 0.0331 (4) | 0.5527 (3) | 0.0300 (14) | |
| H8A | 1.0641 | −0.0221 | 0.5464 | 0.036* | |
| H8B | 1.1186 | 0.0383 | 0.5821 | 0.036* | |
| C9 | 0.8724 (4) | 0.0825 (4) | 0.6298 (2) | 0.0318 (14) | |
| H9A | 0.8291 | 0.0812 | 0.5997 | 0.038* | |
| H9B | 0.8442 | 0.0587 | 0.6610 | 0.038* | |
| C10 | 1.2111 (4) | 0.2592 (4) | 0.4849 (3) | 0.0339 (14) | |
| H10A | 1.2498 | 0.2571 | 0.5172 | 0.041* | |
| H10B | 1.2456 | 0.2824 | 0.4559 | 0.041* | |
| C11 | 0.7288 (4) | 0.4210 (4) | 0.1731 (3) | 0.0321 (14) | |
| H11A | 0.6744 | 0.4530 | 0.1733 | 0.039* | |
| H11B | 0.7540 | 0.4230 | 0.1370 | 0.039* | |
| C12 | 0.3992 (5) | 0.4089 (4) | 0.3878 (3) | 0.0345 (14) | |
| H12A | 0.4626 | 0.4022 | 0.3784 | 0.041* | |
| H12B | 0.3841 | 0.4639 | 0.3847 | 0.041* | |
| C13 | 1.0959 (4) | 0.2742 (4) | 0.2288 (3) | 0.0364 (15) | |
| H13A | 1.1494 | 0.2968 | 0.2462 | 0.044* | |
| H13B | 1.1057 | 0.2723 | 0.1900 | 0.044* | |
| C14 | 0.4142 (4) | 0.2886 (4) | 0.5899 (2) | 0.0338 (14) | |
| H14A | 0.3486 | 0.2900 | 0.5935 | 0.041* | |
| H14B | 0.4412 | 0.3191 | 0.6192 | 0.041* | |
| C15 | 0.4357 (4) | 0.4255 (4) | 0.4782 (2) | 0.0309 (13) | |
| H15A | 0.4215 | 0.4805 | 0.4745 | 0.037* | |
| H15B | 0.5000 | 0.4183 | 0.4716 | 0.037* | |
| C16 | 0.8531 (4) | 0.2836 (4) | 0.6720 (2) | 0.0339 (15) | |
| H16A | 0.8039 | 0.3134 | 0.6876 | 0.041* | |
| H16B | 0.9029 | 0.2814 | 0.6983 | 0.041* | |
| C17 | 0.3543 (4) | 0.1593 (4) | 0.3171 (2) | 0.0342 (15) | |
| H17A | 0.3222 | 0.1282 | 0.2900 | 0.041* | |
| H17B | 0.4180 | 0.1618 | 0.3076 | 0.041* | |
| C18 | 0.3778 (5) | 0.0499 (4) | 0.3712 (3) | 0.0361 (15) | |
| H18A | 0.4431 | 0.0494 | 0.3662 | 0.043* | |
| H18B | 0.3495 | 0.0184 | 0.3429 | 0.043* | |
| C19 | 0.3411 (5) | 0.3630 (4) | 0.3518 (3) | 0.0399 (16) | |
| H19A | 0.2786 | 0.3664 | 0.3635 | 0.048* | |
| H19B | 0.3441 | 0.3836 | 0.3152 | 0.048* | |
| C20 | 0.9467 (5) | 0.4410 (4) | 0.2360 (3) | 0.0373 (15) | |
| H20A | 0.9324 | 0.4347 | 0.2740 | 0.045* | |
| H20B | 0.9545 | 0.4962 | 0.2287 | 0.045* | |
| C21 | 1.0715 (5) | 0.4229 (4) | 0.5247 (3) | 0.0350 (15) | |
| H21A | 1.0862 | 0.4766 | 0.5336 | 0.042* | |
| H21B | 1.0336 | 0.4227 | 0.4920 | 0.042* | |
| C22 | 1.1822 (4) | 0.1807 (4) | 0.4696 (3) | 0.0364 (15) | |
| H22A | 1.1397 | 0.1833 | 0.4392 | 0.044* | |
| H22B | 1.2345 | 0.1503 | 0.4587 | 0.044* | |
| C23 | 1.1561 (5) | 0.3783 (4) | 0.5152 (3) | 0.0356 (15) | |
| H23A | 1.1935 | 0.4057 | 0.4893 | 0.043* | |
| H23B | 1.1906 | 0.3731 | 0.5489 | 0.043* | |
| C24 | 0.4307 (4) | 0.0847 (4) | 0.5562 (3) | 0.0325 (14) | |
| H24A | 0.4230 | 0.0635 | 0.5924 | 0.039* | |
| H24B | 0.4950 | 0.0828 | 0.5480 | 0.039* | |
| C25 | 0.6518 (4) | 0.3095 (4) | 0.1461 (2) | 0.0309 (14) | |
| H25A | 0.6835 | 0.3085 | 0.1119 | 0.037* | |
| H25B | 0.5963 | 0.3394 | 0.1411 | 0.037* | |
| C26 | 0.6299 (4) | 0.2296 (4) | 0.1628 (2) | 0.0290 (13) | |
| H26A | 0.6088 | 0.2294 | 0.1999 | 0.035* | |
| H26B | 0.5819 | 0.2085 | 0.1396 | 0.035* | |
| C27 | 0.3799 (4) | 0.0374 (4) | 0.5172 (2) | 0.0326 (14) | |
| H27A | 0.3947 | −0.0173 | 0.5224 | 0.039* | |
| H27B | 0.3151 | 0.0441 | 0.5225 | 0.039* | |
| C28 | 0.4461 (5) | 0.2083 (4) | 0.5933 (2) | 0.0349 (15) | |
| H28A | 0.5110 | 0.2067 | 0.5869 | 0.042* | |
| H28B | 0.4356 | 0.1879 | 0.6294 | 0.042* | |
| C29 | 0.9235 (5) | 0.0484 (4) | 0.2023 (3) | 0.0363 (15) | |
| H29A | 0.9462 | 0.0478 | 0.1656 | 0.044* | |
| H29B | 0.9127 | −0.0050 | 0.2134 | 0.044* | |
| C30 | 1.0316 (4) | 0.3978 (4) | 0.2233 (3) | 0.0359 (15) | |
| H30A | 1.0430 | 0.4002 | 0.1847 | 0.043* | |
| H30B | 1.0831 | 0.4207 | 0.2426 | 0.043* | |
| C31 | 0.7950 (4) | 0.4512 (4) | 0.2124 (3) | 0.0329 (14) | |
| H31A | 0.8034 | 0.5069 | 0.2073 | 0.039* | |
| H31B | 0.7742 | 0.4423 | 0.2491 | 0.039* | |
| C32 | 0.4138 (5) | 0.3982 (4) | 0.5338 (3) | 0.0335 (14) | |
| H32A | 0.4464 | 0.4296 | 0.5605 | 0.040* | |
| H32B | 0.3491 | 0.4038 | 0.5399 | 0.040* | |
| C33 | 0.9898 (5) | 0.0847 (4) | 0.2385 (3) | 0.0371 (15) | |
| H33A | 0.9648 | 0.0893 | 0.2746 | 0.045* | |
| H33B | 1.0440 | 0.0526 | 0.2410 | 0.045* | |
| C34 | 0.9447 (5) | 0.4290 (4) | 0.5816 (3) | 0.0415 (17) | |
| H34A | 0.8998 | 0.4242 | 0.5525 | 0.050* | |
| H34B | 0.9588 | 0.4840 | 0.5862 | 0.050* | |
| C35 | 1.1112 (4) | 0.0688 (4) | 0.5032 (3) | 0.0344 (15) | |
| H35A | 1.1619 | 0.0381 | 0.4904 | 0.041* | |
| H35B | 1.0645 | 0.0698 | 0.4749 | 0.041* | |
| C36 | 0.9074 (5) | 0.3980 (4) | 0.6319 (3) | 0.0436 (17) | |
| H36A | 0.9526 | 0.4016 | 0.6609 | 0.052* | |
| H36B | 0.8547 | 0.4284 | 0.6422 | 0.052* |