TITL s92 in P-1 CELL 0.71073 6.2197 8.1201 12.2081 103.178 91.760 104.153 ZERR 2.00 0.0012 0.0016 0.0024 0.030 0.030 0.030 LATT 1 SFAC C H N O S UNIT 20 22 6 4 4 MERG 2 FMAP 2 ACTA PLAN 20 BOND L.S. 4 WGHT 0.075400 1.433400 EXTI 0.006252 FVAR 0.71241 N13 3 -0.245309 0.541074 -0.073545 11.00000 0.02800 0.02343 = 0.02131 0.00567 0.00340 0.01257 N14 3 -0.422903 0.521674 -0.149722 11.00000 0.02431 0.02686 = 0.02355 0.00764 0.00226 0.00893 C18 1 -0.499874 0.657444 -0.123022 11.00000 0.02157 0.02366 = 0.02656 0.01121 0.00774 0.00623 C19 1 -0.692581 0.679642 -0.187980 11.00000 0.02335 0.03021 = 0.03671 0.00967 0.00070 0.00950 H13 2 0.232757 0.730293 0.334906 11.00000 0.03537 H17 2 -0.166634 0.456028 -0.080569 11.00000 0.04853 H15 2 -0.316898 0.911334 0.300464 11.00000 0.03803 H16 2 -0.436625 0.835059 0.468244 11.00000 0.04009 H19C 2 -0.742065 0.577398 -0.249414 11.00000 0.03744 H12 2 0.105172 0.649404 0.503445 11.00000 0.03899 H19B 2 -0.656895 0.781347 -0.215607 11.00000 0.03983 H10A 2 -0.339744 0.759553 0.637520 11.00000 0.04480 H19A 2 -0.811901 0.690798 -0.145092 11.00000 0.05112 H10C 2 -0.350376 0.562177 0.590690 11.00000 0.05512 H10B 2 -0.133658 0.686704 0.662735 11.00000 0.08207 MOLE 1 S11 5 0.064589 0.888824 0.182748 11.00000 0.02354 0.01998 = 0.02360 0.00567 0.00358 0.00864 S12 5 -0.362020 0.818267 -0.004814 11.00000 0.02362 0.02068 = 0.02750 0.00724 0.00469 0.01092 O11 4 0.303110 0.931987 0.198309 11.00000 0.02188 0.03001 = 0.03336 0.01045 0.00537 0.00748 O12 4 -0.042328 1.019412 0.163512 11.00000 0.03239 0.02150 = 0.03021 0.00587 0.00228 0.01233 N12 3 -0.009960 0.712947 0.081822 11.00000 0.02836 0.02277 = 0.02050 0.00368 0.00121 0.01366 C17 1 -0.184092 0.688316 0.008748 11.00000 0.02422 0.01914 = 0.02073 0.01001 0.00989 0.00937 C14 1 -0.034157 0.824995 0.304168 11.00000 0.02129 0.01850 = 0.02184 0.00100 0.00077 0.00370 C12 1 0.020305 0.704097 0.460617 11.00000 0.03068 0.03070 = 0.02501 0.00794 -0.00077 0.00666 C16 1 -0.301823 0.807622 0.439690 11.00000 0.02302 0.03454 = 0.03243 0.00209 0.00683 0.00640 C15 1 -0.232719 0.854779 0.341731 11.00000 0.02709 0.02969 = 0.02835 0.00322 0.00320 0.01087 C13 1 0.092365 0.749211 0.362977 11.00000 0.02384 0.02752 = 0.02730 0.00640 0.00175 0.00683 C11 1 -0.177868 0.731933 0.500606 11.00000 0.03064 0.02592 = 0.02023 -0.00197 0.00147 -0.00072 C10 1 -0.258324 0.680136 0.606032 11.00000 0.04422 0.04009 = 0.02374 0.00411 0.00909 0.00422 HKLF 4 REM s92 in P-1 REM R1 = 0.0369 for 2023 Fo > 4sig(Fo) and 0.0540 for all 2576 data REM 199 parameters refined using 0 restraints END WGHT 0.0497 0.1444 REM Highest difference peak 0.379, deepest hole -0.445, 1-sigma level 0.066 Q1 1 -0.2482 0.7623 0.0076 11.00000 0.05 0.38 Q2 1 -0.1287 0.8342 0.3221 11.00000 0.05 0.28 Q3 1 -0.0791 0.7003 0.0526 11.00000 0.05 0.26 Q4 1 0.0411 1.0153 0.1804 11.00000 0.05 0.26 Q5 1 -0.0022 0.8394 0.2459 11.00000 0.05 0.25 Q6 1 -0.3691 0.9653 -0.0014 11.00000 0.05 0.25 Q7 1 0.0045 0.7645 0.3224 11.00000 0.05 0.25 Q8 1 -0.5784 0.6625 -0.1566 11.00000 0.05 0.25 Q9 1 -0.7558 0.4004 -0.3608 11.00000 0.05 0.23 Q10 1 0.2313 0.8562 0.2176 11.00000 0.05 0.23 Q11 1 -0.4987 0.5809 -0.1198 11.00000 0.05 0.23 Q12 1 0.0032 0.5845 0.0455 11.00000 0.05 0.22 Q13 1 0.0967 0.6676 0.0795 11.00000 0.05 0.22 Q14 1 -0.0985 0.9592 0.1407 11.00000 0.05 0.22 Q15 1 -0.2805 0.9062 -0.0418 11.00000 0.05 0.21 Q16 1 0.4635 0.7430 0.1605 11.00000 0.05 0.21 Q17 1 -0.1045 1.0098 0.1614 11.00000 0.05 0.21 Q18 1 -0.4298 0.3745 -0.1467 11.00000 0.05 0.20 Q19 1 0.0336 0.6985 0.3988 11.00000 0.05 0.20 Q20 1 0.3602 0.9389 0.2069 11.00000 0.05 0.19