| x | y | z | Uiso*/Ueq | ||
| S1 | 0.64242 (5) | 0.36921 (5) | 0.76180 (2) | 0.01884 (13) | |
| Si | 0.82253 (6) | 0.58177 (6) | 0.83046 (3) | 0.01969 (14) | |
| O1 | 0.53274 (15) | 0.43170 (15) | 0.69843 (7) | 0.0213 (3) | |
| O2 | 0.37133 (16) | 0.92827 (16) | 0.67134 (7) | 0.0286 (3) | |
| O3 | 0.61871 (16) | 0.63745 (16) | 0.53826 (7) | 0.0293 (3) | |
| N1 | 0.75807 (18) | 0.26207 (18) | 0.73756 (9) | 0.0224 (4) | |
| N3 | 0.47858 (18) | 0.75010 (18) | 0.61476 (8) | 0.0220 (4) | |
| N2 | 0.67766 (18) | 0.50250 (18) | 0.79249 (8) | 0.0215 (4) | |
| C17 | 0.5169 (2) | 0.2380 (2) | 0.81561 (10) | 0.0191 (4) | |
| C11 | 0.8812 (2) | 0.3081 (2) | 0.69029 (10) | 0.0215 (4) | |
| C4 | 0.6598 (2) | 0.9038 (2) | 0.54781 (10) | 0.0238 (4) | |
| C30 | 0.8671 (2) | 0.7773 (2) | 0.77709 (11) | 0.0249 (5) | |
| H30 | 0.941234 | 0.829050 | 0.801923 | 0.030* | |
| C16 | 1.0089 (2) | 0.2104 (2) | 0.69474 (11) | 0.0252 (5) | |
| H16 | 1.013655 | 0.123095 | 0.730762 | 0.030* | |
| C9 | 0.5850 (2) | 0.9926 (2) | 0.58821 (10) | 0.0247 (4) | |
| C20 | 0.3301 (2) | 0.0244 (2) | 0.90149 (11) | 0.0252 (5) | |
| C18 | 0.5129 (2) | 0.2342 (2) | 0.88389 (10) | 0.0227 (4) | |
| H18 | 0.573253 | 0.304358 | 0.901627 | 0.027* | |
| C3 | 0.5901 (2) | 0.7473 (2) | 0.56355 (10) | 0.0226 (4) | |
| C21 | 0.3360 (2) | 0.0304 (2) | 0.83209 (11) | 0.0268 (5) | |
| H21 | 0.275146 | −0.039010 | 0.814108 | 0.032* | |
| C10 | 0.4654 (2) | 0.8955 (2) | 0.63090 (10) | 0.0234 (4) | |
| C12 | 0.8784 (2) | 0.4379 (2) | 0.63815 (10) | 0.0239 (4) | |
| H12 | 0.792938 | 0.506435 | 0.634980 | 0.029* | |
| C22 | 0.4293 (2) | 0.1361 (2) | 0.78878 (11) | 0.0246 (4) | |
| H22 | 0.433214 | 0.138741 | 0.741556 | 0.030* | |
| C1 | 0.4033 (2) | 0.5309 (2) | 0.70767 (10) | 0.0231 (4) | |
| H1A | 0.429808 | 0.598387 | 0.738910 | 0.028* | |
| H1B | 0.312386 | 0.468228 | 0.727047 | 0.028* | |
| C19 | 0.4200 (2) | 0.1271 (2) | 0.92686 (11) | 0.0256 (5) | |
| H19 | 0.417784 | 0.123993 | 0.974110 | 0.031* | |
| C24 | 0.9990 (2) | 0.4556 (2) | 0.83641 (11) | 0.0243 (4) | |
| H24 | 1.024122 | 0.441481 | 0.789435 | 0.029* | |
| C2 | 0.3681 (2) | 0.6264 (2) | 0.63933 (11) | 0.0239 (4) | |
| H2A | 0.366244 | 0.558188 | 0.606327 | 0.029* | |
| H2B | 0.263929 | 0.671795 | 0.641762 | 0.029* | |
| C13 | 0.9999 (2) | 0.4674 (2) | 0.59088 (11) | 0.0278 (5) | |
| H13 | 0.997509 | 0.556827 | 0.555804 | 0.033* | |
| C27 | 0.7421 (2) | 0.5970 (2) | 0.91717 (11) | 0.0246 (4) | |
| H27 | 0.750357 | 0.492007 | 0.946548 | 0.030* | |
| C8 | 0.6216 (3) | 1.1462 (2) | 0.58321 (11) | 0.0317 (5) | |
| H8 | 0.570588 | 1.207038 | 0.610828 | 0.038* | |
| C28 | 0.5708 (2) | 0.6429 (3) | 0.91904 (12) | 0.0294 (5) | |
| H28A | 0.558879 | 0.749867 | 0.894987 | 0.044* | |
| H28B | 0.533930 | 0.632856 | 0.966109 | 0.044* | |
| H28C | 0.510518 | 0.575262 | 0.897214 | 0.044* | |
| C25 | 0.9721 (2) | 0.2933 (2) | 0.87942 (12) | 0.0296 (5) | |
| H25A | 0.947197 | 0.300481 | 0.926309 | 0.044* | |
| H25B | 1.065707 | 0.231402 | 0.877778 | 0.044* | |
| H25C | 0.886315 | 0.244644 | 0.861586 | 0.044* | |
| C5 | 0.7750 (2) | 0.9636 (2) | 0.50117 (11) | 0.0282 (5) | |
| H5 | 0.826384 | 0.902115 | 0.473913 | 0.034* | |
| C15 | 1.1291 (2) | 0.2406 (3) | 0.64663 (12) | 0.0301 (5) | |
| H15 | 1.215207 | 0.172932 | 0.649736 | 0.036* | |
| C14 | 1.1246 (2) | 0.3683 (3) | 0.59417 (12) | 0.0303 (5) | |
| H14 | 1.206057 | 0.387532 | 0.560883 | 0.036* | |
| C7 | 0.7370 (3) | 1.2071 (3) | 0.53569 (11) | 0.0344 (5) | |
| H7 | 0.764486 | 1.312400 | 0.530483 | 0.041* | |
| C23 | 0.2284 (3) | −0.0901 (3) | 0.94846 (12) | 0.0357 (6) | |
| H23A | 0.120046 | −0.067014 | 0.938481 | 0.054* | |
| H23B | 0.246165 | −0.083527 | 0.995349 | 0.054* | |
| H23C | 0.252958 | −0.194293 | 0.942108 | 0.054* | |
| C26 | 1.1435 (2) | 0.5273 (3) | 0.85938 (12) | 0.0333 (5) | |
| H26A | 1.161285 | 0.629633 | 0.830942 | 0.050* | |
| H26B | 1.233053 | 0.461466 | 0.855196 | 0.050* | |
| H26C | 1.128079 | 0.536457 | 0.906621 | 0.050* | |
| C29 | 0.8374 (3) | 0.7056 (3) | 0.94995 (12) | 0.0371 (6) | |
| H29A | 0.945592 | 0.672665 | 0.951077 | 0.056* | |
| H29B | 0.797407 | 0.702220 | 0.996161 | 0.056* | |
| H29C | 0.829942 | 0.810909 | 0.923502 | 0.056* | |
| C6 | 0.8126 (3) | 1.1179 (3) | 0.49584 (11) | 0.0323 (5) | |
| H6 | 0.891433 | 1.162922 | 0.464320 | 0.039* | |
| C31 | 0.7218 (3) | 0.8771 (3) | 0.76655 (14) | 0.0431 (6) | |
| H31A | 0.639953 | 0.820185 | 0.750234 | 0.065* | |
| H31B | 0.744630 | 0.971775 | 0.733154 | 0.065* | |
| H31C | 0.687716 | 0.903397 | 0.809501 | 0.065* | |
| C32 | 0.9431 (3) | 0.7677 (3) | 0.70892 (13) | 0.0485 (7) | |
| H32A | 1.035816 | 0.703364 | 0.716090 | 0.073* | |
| H32B | 0.971724 | 0.871329 | 0.684381 | 0.073* | |
| H32C | 0.870715 | 0.722351 | 0.682492 | 0.073* |