TITL s92 in P2(1)/c CELL 0.71069 8.8770 17.6790 15.7110 90.000 103.859 90.000 ZERR 4.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H P FE BR UNIT 88 136 8 4 8 MERG 2 OMIT -3.00 55.00 OMIT 0 6 3 SHEL 7 0.77 BOND $H FMAP 2 PLAN 5 SIZE 0.08 0.18 0.32 ACTA L.S. 9 TEMP -153.00 WGHT 0.026500 2.047000 EXTI 0.001356 FVAR 0.53672 C1 1 -0.073654 0.144401 0.361206 11.00000 0.01811 0.01960 = 0.01825 0.00047 0.00371 0.00071 C2 1 0.039072 0.097249 0.333528 11.00000 0.01923 0.01632 = 0.01462 -0.00049 0.00050 -0.00085 C3 1 0.128908 0.148985 0.295331 11.00000 0.02079 0.02028 = 0.01617 0.00160 0.00303 -0.00235 AFIX 43 H3 2 0.214277 0.135307 0.271867 11.00000 -1.20000 AFIX 0 C4 1 0.071085 0.223685 0.297858 11.00000 0.02825 0.01870 = 0.01694 0.00326 0.00238 -0.00314 AFIX 43 H4 2 0.110066 0.267774 0.275972 11.00000 -1.20000 AFIX 0 C5 1 -0.054848 0.220964 0.338708 11.00000 0.02334 0.01684 = 0.02137 -0.00011 -0.00120 0.00308 AFIX 43 H5 2 -0.115476 0.262684 0.349110 11.00000 -1.20000 AFIX 0 C6 1 0.162735 0.245938 0.530219 11.00000 0.02166 0.01729 = 0.01821 -0.00330 0.00601 0.00046 C7 1 0.302302 0.253634 0.500077 11.00000 0.01837 0.01625 = 0.01784 -0.00209 0.00334 -0.00111 C8 1 0.363004 0.178033 0.502419 11.00000 0.01995 0.01817 = 0.01723 -0.00115 -0.00007 0.00209 AFIX 43 H8 2 0.454696 0.163929 0.485259 11.00000 -1.20000 AFIX 0 C9 1 0.264207 0.127590 0.534480 11.00000 0.02720 0.01730 = 0.02128 0.00270 -0.00103 -0.00049 AFIX 43 H9 2 0.279009 0.074592 0.542300 11.00000 -1.20000 AFIX 0 C10 1 0.140456 0.169833 0.552662 11.00000 0.02389 0.02513 = 0.01865 0.00074 0.00472 -0.00697 AFIX 43 H10 2 0.058096 0.150841 0.575550 11.00000 -1.20000 AFIX 0 C11 1 0.238207 -0.027552 0.317306 11.00000 0.02474 0.01767 = 0.02419 -0.00141 0.00863 0.00131 AFIX 13 H11 2 0.241496 -0.003905 0.259958 11.00000 -1.20000 AFIX 0 C12 1 0.376113 0.000979 0.388079 11.00000 0.02176 0.02696 = 0.03436 -0.00311 0.00310 0.00332 AFIX 137 H12A 2 0.371013 -0.020204 0.444963 11.00000 -1.50000 H12B 2 0.372723 0.056316 0.390783 11.00000 -1.50000 H12C 2 0.473001 -0.014887 0.373857 11.00000 -1.50000 AFIX 0 C13 1 0.251306 -0.113846 0.309740 11.00000 0.03707 0.02027 = 0.03870 -0.00846 0.01055 0.00564 AFIX 137 H13A 2 0.354461 -0.126878 0.301939 11.00000 -1.50000 H13B 2 0.172008 -0.131918 0.259195 11.00000 -1.50000 H13C 2 0.235801 -0.137772 0.363262 11.00000 -1.50000 AFIX 0 C14 1 -0.086167 -0.032230 0.234842 11.00000 0.02520 0.01736 = 0.02413 -0.00196 0.00216 -0.00322 AFIX 13 H14 2 -0.073969 -0.087949 0.227803 11.00000 -1.20000 AFIX 0 C15 1 -0.057079 0.004618 0.152639 11.00000 0.04175 0.04268 = 0.01969 -0.00318 0.00160 -0.01378 AFIX 137 H15A 2 -0.133187 -0.014113 0.101065 11.00000 -1.50000 H15B 2 0.047782 -0.007947 0.147286 11.00000 -1.50000 H15C 2 -0.067113 0.059627 0.156663 11.00000 -1.50000 AFIX 0 C16 1 -0.254424 -0.019514 0.239185 11.00000 0.02515 0.03384 = 0.02897 -0.00237 -0.00233 -0.00250 AFIX 137 H16A 2 -0.272824 0.034723 0.244708 11.00000 -1.50000 H16B 2 -0.274179 -0.046241 0.290073 11.00000 -1.50000 H16C 2 -0.324180 -0.038868 0.185559 11.00000 -1.50000 AFIX 0 C17 1 0.502850 0.369535 0.586335 11.00000 0.02395 0.01738 = 0.02328 -0.00144 0.00665 -0.00313 AFIX 13 H17 2 0.560748 0.416620 0.578829 11.00000 -1.20000 AFIX 0 C18 1 0.624696 0.311156 0.629651 11.00000 0.03036 0.02742 = 0.02060 -0.00026 0.00277 -0.00146 AFIX 137 H18A 2 0.679108 0.329188 0.687889 11.00000 -1.50000 H18B 2 0.699412 0.303988 0.593439 11.00000 -1.50000 H18C 2 0.573535 0.262937 0.635340 11.00000 -1.50000 AFIX 0 C19 1 0.399384 0.389627 0.647334 11.00000 0.02897 0.03386 = 0.02887 -0.01512 0.00992 -0.00888 AFIX 137 H19A 2 0.345018 0.344184 0.659638 11.00000 -1.50000 H19B 2 0.323365 0.427743 0.619376 11.00000 -1.50000 H19C 2 0.463053 0.409909 0.702320 11.00000 -1.50000 AFIX 0 C20 1 0.538156 0.313946 0.420102 11.00000 0.01940 0.02047 = 0.02310 0.00076 0.00822 0.00138 AFIX 13 H20 2 0.604153 0.274589 0.456949 11.00000 -1.20000 AFIX 0 C21 1 0.638876 0.383243 0.413391 11.00000 0.01985 0.02496 = 0.02916 0.00074 0.00744 -0.00189 AFIX 137 H21A 2 0.717341 0.369463 0.381612 11.00000 -1.50000 H21B 2 0.690307 0.400698 0.472400 11.00000 -1.50000 H21C 2 0.573278 0.423807 0.381876 11.00000 -1.50000 AFIX 0 C22 1 0.469849 0.281171 0.328616 11.00000 0.02803 0.02770 = 0.02641 -0.00274 0.01355 -0.00267 AFIX 137 H22A 2 0.402066 0.318809 0.292713 11.00000 -1.50000 H22B 2 0.409638 0.235665 0.333801 11.00000 -1.50000 H22C 2 0.554194 0.268094 0.300871 11.00000 -1.50000 AFIX 0 P1 3 0.048670 -0.005680 0.342214 11.00000 0.02049 0.01328 = 0.01921 0.00111 0.00386 -0.00047 P2 3 0.382914 0.343612 0.474611 11.00000 0.01886 0.01418 = 0.02018 -0.00025 0.00531 -0.00038 FE1 4 0.139985 0.180480 0.423397 11.00000 0.01857 0.01299 = 0.01661 0.00033 0.00311 -0.00067 BR1 5 -0.230487 0.111822 0.415780 11.00000 0.02099 0.02746 = 0.03172 -0.00130 0.00973 -0.00080 BR2 5 0.025272 0.325008 0.541653 11.00000 0.02344 0.03042 = 0.03569 -0.01026 0.00992 0.00199 HKLF 4 REM s92 in P2(1)/c REM R1 = 0.0346 for 4676 Fo > 4sig(Fo) and 0.0448 for all 5485 data REM 253 parameters refined using 0 restraints END WGHT 0.0264 2.0516 REM Highest difference peak 0.621, deepest hole -0.583, 1-sigma level 0.094 Q1 1 -0.2267 0.1635 0.4207 11.00000 0.05 0.62 Q2 1 -0.2271 0.0555 0.4199 11.00000 0.05 0.57 Q3 1 0.1212 0.2755 0.5431 11.00000 0.05 0.52 Q4 1 -0.1521 0.1187 0.3781 11.00000 0.05 0.52 Q5 1 -0.0485 0.3203 0.5848 11.00000 0.05 0.51