TITL 01sot025 in P2(1)/c CELL 0.71073 16.4380 7.8238 18.1280 90 109.970 90 ZERR 2 0.0003 0.0001 0.0003 0 0.003 0 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O S UNIT 104 88 8 12 4 SHEL 7 0.84 OMIT -2 0 12 OMIT 0 0 16 ACTA TEMP -123 SIZE 0.15 0.1 0.08 EQIV $1 x, y+1, z HTAB N2 O3_$1 HTAB N2 S1_$1 HTAB L.S. 5 WGHT 0.041300 EXTI 0.003232 FVAR 0.13655 C1 1 0.047380 1.014376 -0.087896 11.00000 0.03705 0.03307 = 0.04306 0.00276 0.02159 0.00436 AFIX 43 H1 2 0.029746 1.012420 -0.043160 11.00000 -1.20000 AFIX 0 C2 1 0.037361 1.161801 -0.131285 11.00000 0.04055 0.02952 = 0.05155 0.00425 0.01971 0.00534 AFIX 43 H2 2 0.012184 1.259773 -0.116766 11.00000 -1.20000 AFIX 0 C3 1 0.063632 1.168370 -0.195770 11.00000 0.02850 0.03500 = 0.04090 0.01104 0.00830 -0.00172 AFIX 43 H3 2 0.057236 1.270539 -0.225540 11.00000 -1.20000 AFIX 0 C4 1 0.098923 1.026154 -0.216211 11.00000 0.03248 0.04816 = 0.03266 0.00839 0.01220 -0.00203 AFIX 43 H4 2 0.116404 1.029034 -0.261025 11.00000 -1.20000 AFIX 0 C5 1 0.109594 0.877470 -0.172394 11.00000 0.02745 0.03898 = 0.03678 0.00125 0.00973 0.00450 AFIX 43 H5 2 0.135666 0.780320 -0.186558 11.00000 -1.20000 AFIX 0 C6 1 0.082419 0.869692 -0.107964 11.00000 0.01590 0.02377 = 0.02929 -0.00028 0.00349 -0.00386 C7 1 0.099158 0.713422 -0.059117 11.00000 0.02469 0.02386 = 0.02798 0.00086 0.00672 -0.00123 C8 1 0.181542 0.629637 -0.026307 11.00000 0.02168 0.02577 = 0.03142 -0.00174 0.00939 -0.00030 C9 1 0.264092 0.689984 -0.034010 11.00000 0.02066 0.03073 = 0.03378 0.00340 0.00633 -0.00002 C10 1 0.287590 0.860521 -0.022356 11.00000 0.02279 0.03637 = 0.03455 -0.00020 0.00863 -0.00276 AFIX 43 H10 2 0.250740 0.938825 -0.008911 11.00000 -1.20000 AFIX 0 C11 1 0.363756 0.918780 -0.029951 11.00000 0.03244 0.04409 = 0.04346 -0.00267 0.00995 -0.01323 AFIX 43 H11 2 0.379206 1.036004 -0.021514 11.00000 -1.20000 AFIX 0 C12 1 0.417279 0.805187 -0.049917 11.00000 0.02367 0.06198 = 0.04503 0.00226 0.01302 -0.00664 AFIX 43 H12 2 0.469499 0.844768 -0.055511 11.00000 -1.20000 AFIX 0 C13 1 0.395502 0.636630 -0.061621 11.00000 0.03180 0.05120 = 0.05003 -0.00317 0.01803 0.00947 AFIX 43 H13 2 0.432578 0.559475 -0.075418 11.00000 -1.20000 AFIX 0 C14 1 0.319226 0.577074 -0.053453 11.00000 0.02929 0.03694 = 0.03850 -0.00311 0.00942 0.00152 AFIX 43 H14 2 0.304715 0.459311 -0.061139 11.00000 -1.20000 AFIX 0 C15 1 0.172427 0.493237 0.016754 11.00000 0.01826 0.02384 = 0.03373 -0.00055 0.00619 -0.00058 C16 1 0.242696 0.375556 0.065908 11.00000 0.01978 0.02293 = 0.03791 0.00475 0.00836 -0.00219 C17 1 0.350128 0.354311 0.199276 11.00000 0.01775 0.02345 = 0.03470 0.00033 0.00250 0.00110 C18 1 0.353532 0.362335 0.276729 11.00000 0.03059 0.03401 = 0.03938 0.00021 0.01251 0.00354 AFIX 43 H18 2 0.308620 0.417973 0.289366 11.00000 -1.20000 AFIX 0 C19 1 0.422433 0.289234 0.335844 11.00000 0.03857 0.04352 = 0.03683 0.00450 0.00687 0.00430 AFIX 43 H19 2 0.424680 0.295628 0.388837 11.00000 -1.20000 AFIX 0 C20 1 0.487563 0.207438 0.317872 11.00000 0.03078 0.04318 = 0.04682 0.00485 -0.00295 0.00894 AFIX 43 H20 2 0.534217 0.155944 0.358233 11.00000 -1.20000 AFIX 0 C21 1 0.484632 0.200762 0.240999 11.00000 0.02417 0.03994 = 0.05342 0.00216 0.00731 0.00671 AFIX 43 H21 2 0.529780 0.145081 0.228746 11.00000 -1.20000 AFIX 0 C22 1 0.416817 0.274068 0.181459 11.00000 0.02812 0.03481 = 0.04034 -0.00064 0.01288 0.00158 AFIX 43 H22 2 0.415728 0.269722 0.128759 11.00000 -1.20000 AFIX 0 C23 1 0.041931 0.619792 -0.033760 11.00000 0.01831 0.01909 = 0.03173 0.00234 0.00308 0.00182 C24 1 0.051280 0.363566 0.051096 11.00000 0.02312 0.02318 = 0.03061 0.00159 0.00508 -0.00143 C25 1 0.182057 0.002110 0.228072 11.00000 0.05016 0.03762 = 0.04166 0.00117 0.01118 0.00463 AFIX 33 H25A 2 0.121284 0.006367 0.224630 11.00000 -1.50000 H25B 2 0.202021 0.117705 0.222254 11.00000 -1.50000 H25C 2 0.217297 -0.044456 0.279193 11.00000 -1.50000 AFIX 0 C26 1 0.305163 -0.108971 0.174904 11.00000 0.04329 0.05619 = 0.09488 -0.01165 0.03903 -0.01381 AFIX 33 H26A 2 0.323630 -0.176553 0.137914 11.00000 -1.50000 H26B 2 0.335164 -0.149772 0.228452 11.00000 -1.50000 H26C 2 0.319329 0.011607 0.171010 11.00000 -1.50000 AFIX 0 N1 3 0.086779 0.484491 0.013270 11.00000 0.01718 0.02560 = 0.03063 0.00440 0.00187 0.00369 N2 3 0.278930 0.431484 0.140847 11.00000 0.01984 0.02567 = 0.03528 -0.00142 0.00516 0.00555 AFIX 43 H2A 2 0.256382 0.523262 0.154315 11.00000 -1.20000 AFIX 0 O1 4 0.266759 0.253519 0.036940 11.00000 0.03328 0.03360 = 0.04373 -0.00784 0.00247 0.01030 O2 4 0.096904 0.254632 0.093095 11.00000 0.02113 0.03294 = 0.04638 0.01481 0.00460 0.00413 O3 4 0.179302 -0.310437 0.174517 11.00000 0.03895 0.03216 = 0.06997 -0.00181 0.02976 0.00340 S1 5 0.192169 -0.130975 0.152059 11.00000 0.03790 0.03574 = 0.04094 0.00042 0.01249 0.00611 HKLF 4 REM 01sot025 in P2(1)/c REM R1 = 0.0580 for 1938 Fo > 4sig(Fo) and 0.1481 for all 3848 data REM 290 parameters refined using 0 restraints END WGHT 0.0408 0.0000