TITL s92 in P2(1)/c CELL 0.71073 11.7481 5.9187 14.6551 90.000 99.304 90.000 ZERR 4.00 0.0023 0.0012 0.0029 0.000 0.030 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 40 36 12 8 4 MERG 2 FMAP 2 PLAN 20 ACTA BOND L.S. 10 WGHT 0.055000 0.064600 EXTI 0.006245 FVAR 0.34899 H18 2 -0.193943 0.389275 0.547242 11.00000 0.02138 H12 2 0.330940 -0.368313 0.842228 11.00000 0.02287 H15 2 0.402369 0.353488 0.742491 11.00000 0.02371 H17 2 0.116040 0.001774 0.534086 11.00000 0.02528 H13 2 0.275931 -0.275890 0.687796 11.00000 0.01826 H11 2 0.421014 -0.105954 0.944178 11.00000 0.02625 H20 2 0.062795 0.674151 0.722344 11.00000 0.02092 H16 2 0.461165 0.264786 0.891763 11.00000 0.03872 H19 2 -0.133466 0.678634 0.658301 11.00000 0.03496 MOLE 1 S11 5 0.284336 0.124101 0.583659 11.00000 0.01889 0.02746 = 0.01782 -0.00086 0.00187 0.00043 O12 4 0.317843 0.350823 0.569444 11.00000 0.02528 0.02925 = 0.02293 0.00690 0.00181 -0.00406 N13 3 -0.041313 0.246273 0.554694 11.00000 0.01942 0.02542 = 0.01804 0.00042 0.00191 0.00122 O11 4 0.314895 -0.052114 0.525424 11.00000 0.02598 0.03546 = 0.02193 -0.00634 0.00382 0.00634 N12 3 0.142872 0.107694 0.569435 11.00000 0.01830 0.02551 = 0.02227 -0.00772 -0.00238 0.00079 C14 1 0.331298 0.049618 0.699439 11.00000 0.01397 0.02426 = 0.01876 -0.00089 0.00228 0.00174 N14 3 0.110770 0.417875 0.660121 11.00000 0.02231 0.02611 = 0.02326 -0.00615 0.00206 -0.00089 C13 1 0.310394 -0.166370 0.728567 11.00000 0.01887 0.02386 = 0.02233 -0.00434 0.00318 -0.00231 C12 1 0.344208 -0.223285 0.820652 11.00000 0.02641 0.02391 = 0.02547 0.00391 0.00915 0.00180 C20 1 0.034465 0.568206 0.681154 11.00000 0.02907 0.03030 = 0.02364 -0.00483 0.00585 -0.00239 C17 1 0.068717 0.266166 0.596738 11.00000 0.02299 0.02308 = 0.01708 0.00237 0.00411 -0.00090 C11 1 0.399822 -0.063781 0.882431 11.00000 0.02393 0.03341 = 0.01830 0.00307 0.00423 0.00241 C15 1 0.387970 0.209018 0.760061 11.00000 0.02201 0.02310 = 0.02216 -0.00006 0.00443 -0.00279 C18 1 -0.114519 0.400341 0.578263 11.00000 0.02122 0.02785 = 0.02294 0.00385 0.00396 -0.00108 C16 1 0.422475 0.149175 0.851755 11.00000 0.02617 0.03057 = 0.02083 -0.00259 0.00040 -0.00347 C19 1 -0.080576 0.568949 0.641737 11.00000 0.02926 0.02509 = 0.02513 -0.00232 0.00674 0.00231 HKLF 4 REM s92 in P2(1)/c REM R1 = 0.0432 for 1509 Fo > 4sig(Fo) and 0.0689 for all 2075 data REM 182 parameters refined using 0 restraints END WGHT 0.0564 0.0000 REM Highest difference peak 0.249, deepest hole -0.494, 1-sigma level 0.069 Q1 1 0.3774 0.0776 0.7209 11.00000 0.05 0.25 Q2 1 0.3390 -0.1892 0.7755 11.00000 0.05 0.23 Q3 1 0.3089 0.1109 0.6644 11.00000 0.05 0.23 Q4 1 0.3956 0.4241 0.7209 11.00000 0.05 0.22 Q5 1 0.1545 0.3843 0.7459 11.00000 0.05 0.22 Q6 1 0.2702 0.3523 0.6051 11.00000 0.05 0.22 Q7 1 -0.0596 0.1814 0.5647 11.00000 0.05 0.22 Q8 1 0.3242 0.1607 0.7212 11.00000 0.05 0.21 Q9 1 -0.0683 0.2717 0.5639 11.00000 0.05 0.21 Q10 1 0.3242 -0.4547 0.6537 11.00000 0.05 0.21 Q11 1 0.1776 0.5407 0.7164 11.00000 0.05 0.20 Q12 1 0.3225 -0.1063 0.5197 11.00000 0.05 0.20 Q13 1 0.3361 0.4002 0.5746 11.00000 0.05 0.20 Q14 1 0.2855 -0.3819 0.5959 11.00000 0.05 0.20 Q15 1 0.0971 0.2191 0.5776 11.00000 0.05 0.19 Q16 1 0.1280 0.6463 0.5989 11.00000 0.05 0.19 Q17 1 -0.1398 0.4085 0.5655 11.00000 0.05 0.19 Q18 1 -0.1573 0.7841 0.5858 11.00000 0.05 0.19 Q19 1 0.0957 0.8139 0.6625 11.00000 0.05 0.19 Q20 1 0.2449 0.2000 0.7220 11.00000 0.05 0.19