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. 2022 Jun 10;78(Pt 7):699–702. doi: 10.1107/S2056989022005904
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*