TITL s92 in P-1 CELL 0.71073 11.3216 13.2873 13.9320 110.438 98.073 115.161 ZERR 2.00 0.0003 0.0006 0.0009 0.004 0.004 0.004 LATT 1 SFAC C H N S F CL UNIT 62 34 8 12 8 6 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 20 SIZE 0.08 0.12 0.16 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.069000 6.389800 FVAR 0.33876 0.75896 MOLE 1 C1 1 0.385237 0.625303 0.164860 11.00000 0.01666 0.02125 = 0.01827 0.00970 0.00955 0.01209 C2 1 0.413684 0.666927 0.342241 11.00000 0.01633 0.01580 = 0.01687 0.00911 0.00863 0.00948 C3 1 0.318081 0.694908 0.308950 11.00000 0.01592 0.01521 = 0.01411 0.00745 0.00711 0.00827 C4 1 0.251053 0.748449 0.373709 11.00000 0.01525 0.01546 = 0.01395 0.00734 0.00581 0.00959 C5 1 0.170303 0.701973 0.428793 11.00000 0.01647 0.01546 = 0.01487 0.00717 0.00631 0.01125 C6 1 0.201618 0.894566 0.468082 11.00000 0.01551 0.01823 = 0.01454 0.00932 0.00646 0.01031 C7 1 0.205915 0.682700 0.133133 11.00000 0.02169 0.02079 = 0.01301 0.00616 0.00541 0.01437 C8 1 0.068567 0.629566 0.127530 11.00000 0.02219 0.02449 = 0.01884 0.00704 0.00690 0.01451 C9 1 -0.024242 0.639589 0.060426 11.00000 0.02453 0.04033 = 0.02467 0.00778 0.00534 0.02208 C10 1 0.024628 0.700763 0.000479 11.00000 0.04412 0.05093 = 0.02181 0.01460 0.00538 0.03672 C11 1 0.160642 0.755500 0.005934 11.00000 0.04887 0.04162 = 0.02330 0.01984 0.01382 0.03049 C12 1 0.253503 0.746754 0.073856 11.00000 0.02909 0.02865 = 0.02055 0.01228 0.00974 0.01709 C13 1 0.545821 0.576057 0.249106 11.00000 0.01941 0.02522 = 0.01655 0.01051 0.00946 0.01640 C14 1 0.682889 0.653700 0.264407 11.00000 0.02081 0.02808 = 0.02464 0.00681 0.00922 0.01390 C15 1 0.770976 0.606127 0.254967 11.00000 0.02196 0.04970 = 0.02373 0.00860 0.00940 0.02271 C16 1 0.718150 0.483154 0.231109 11.00000 0.04347 0.06056 = 0.01966 0.01914 0.01578 0.04636 C17 1 0.583859 0.405636 0.216849 11.00000 0.05651 0.03995 = 0.03520 0.02341 0.02444 0.03915 C18 1 0.495118 0.452740 0.225817 11.00000 0.03258 0.02898 = 0.03321 0.01868 0.01753 0.02126 C19 1 0.058187 0.783048 0.556466 11.00000 0.01618 0.01528 = 0.01617 0.00750 0.00862 0.00834 C20 1 0.090919 0.757135 0.641335 11.00000 0.01669 0.01640 = 0.01941 0.00924 0.00830 0.00941 C21 1 0.011967 0.750709 0.709320 11.00000 0.02251 0.01931 = 0.01611 0.00881 0.00810 0.00971 C22 1 -0.096350 0.771283 0.690250 11.00000 0.02069 0.02151 = 0.02097 0.00905 0.01471 0.00971 C23 1 -0.130471 0.797273 0.606522 11.00000 0.01849 0.02357 = 0.02552 0.01085 0.01140 0.01304 C24 1 -0.051992 0.803130 0.538765 11.00000 0.01792 0.02031 = 0.01817 0.00885 0.00755 0.01164 C25 1 0.342162 0.942912 0.350710 11.00000 0.01885 0.01536 = 0.01456 0.00845 0.00783 0.00853 C26 1 0.277952 0.985666 0.296202 11.00000 0.02231 0.01961 = 0.01972 0.01037 0.00934 0.01328 C27 1 0.350376 1.056759 0.248671 11.00000 0.03370 0.02345 = 0.02288 0.01517 0.01214 0.01839 C28 1 0.483128 1.080044 0.256697 11.00000 0.03057 0.01801 = 0.02248 0.01307 0.01538 0.01062 C29 1 0.547439 1.037045 0.308862 11.00000 0.01949 0.01795 = 0.02144 0.00894 0.00948 0.00756 C30 1 0.476192 0.968829 0.358506 11.00000 0.01907 0.01637 = 0.01554 0.00781 0.00718 0.00998 N1 3 0.301120 0.670122 0.200685 11.00000 0.01769 0.01970 = 0.01479 0.00841 0.00828 0.01234 N2 3 0.453345 0.623701 0.253414 11.00000 0.01865 0.02189 = 0.01660 0.01002 0.00990 0.01431 N3 3 0.139718 0.792148 0.486662 11.00000 0.01636 0.01613 = 0.01746 0.00952 0.00875 0.01080 N4 3 0.266322 0.864634 0.395688 11.00000 0.01684 0.01661 = 0.01639 0.00982 0.00903 0.01090 S1 4 0.093627 0.549957 0.412024 11.00000 0.01516 0.01587 = 0.02021 0.01031 0.00798 0.00922 S2 4 0.227555 0.558799 0.536946 11.00000 0.01950 0.02419 = 0.02169 0.01526 0.01160 0.01496 S3 4 0.369912 0.531383 0.475349 11.00000 0.02029 0.02363 = 0.02495 0.01551 0.01256 0.01577 S4 4 0.495647 0.697187 0.472247 11.00000 0.01567 0.02119 = 0.01655 0.00973 0.00674 0.01023 S5 4 0.401380 0.579526 0.043101 11.00000 0.02782 0.03687 = 0.01616 0.01048 0.01198 0.02179 S6 4 0.208735 1.030641 0.526899 11.00000 0.02694 0.01879 = 0.02444 0.01242 0.01495 0.01659 F1 5 -0.067009 0.705150 -0.069631 11.00000 0.06579 0.09937 = 0.03955 0.03794 0.01200 0.06503 F2 5 0.804410 0.436733 0.220769 11.00000 0.06435 0.09259 = 0.03612 0.03043 0.02451 0.07156 F3 5 -0.172527 0.766705 0.757003 11.00000 0.03272 0.04025 = 0.03006 0.01913 0.02453 0.02191 F4 5 0.553719 1.147326 0.208880 11.00000 0.04129 0.03103 = 0.03839 0.02719 0.02449 0.01692 H8 2 0.039551 0.585304 0.167010 11.00000 0.01637 H9 2 -0.121204 0.601192 0.052739 11.00000 0.03607 H11 2 0.189936 0.796795 -0.034590 11.00000 0.04803 H12 2 0.345928 0.782322 0.080949 11.00000 0.02940 H14 2 0.713360 0.738271 0.277985 11.00000 0.03370 H15 2 0.869939 0.660473 0.266015 11.00000 0.04427 H17 2 0.551115 0.322731 0.202477 11.00000 0.05155 H18 2 0.399468 0.400307 0.217165 11.00000 0.03542 H20 2 0.165739 0.746212 0.654738 11.00000 0.01642 H21 2 0.030266 0.730213 0.763418 11.00000 0.02374 H23 2 -0.209877 0.806772 0.592412 11.00000 0.03097 H24 2 -0.074490 0.821395 0.479815 11.00000 0.01852 H26 2 0.186711 0.966356 0.293564 11.00000 0.01738 H27 2 0.309300 1.085548 0.211305 11.00000 0.02735 H29 2 0.635614 1.050203 0.309980 11.00000 0.02115 H30 2 0.516391 0.936009 0.396609 11.00000 0.01768 MOLE 2 PART 1 C311 1 0.304602 0.138939 0.935364 21.00000 0.05189 0.03585 = 0.03161 0.01423 0.01523 0.02364 AFIX 13 H311 2 0.376138 0.229420 0.966033 21.00000 -1.20000 AFIX 0 CL31 6 0.194123 0.124619 1.011530 21.00000 0.08467 0.11026 = 0.07152 0.05412 0.05773 0.07276 CL32 6 0.389488 0.058543 0.951008 21.00000 0.05065 0.06561 = 0.04458 0.03273 0.02745 0.03422 CL33 6 0.220377 0.083777 0.798210 21.00000 0.07151 0.02758 = 0.02751 0.01028 0.00510 0.02054 PART 2 SAME C311 > CL33 C411 1 0.269580 0.143629 0.936510 -21.00000 0.51610 0.10177 = 0.08310 -0.06245 0.20879 -0.16579 AFIX 13 H411 2 0.323293 0.236502 0.981453 -21.00000 -1.20000 AFIX 0 CL41 6 0.356674 0.070682 0.958855 -21.00000 0.61708 0.17529 = 0.41542 0.06035 -0.19707 0.19518 CL42 6 0.193753 0.095339 0.805007 -21.00000 0.76344 0.14804 = 0.42603 0.11592 0.32306 0.07225 CL43 6 0.125789 0.067718 0.968170 -21.00000 0.15607 0.25736 = 0.10005 0.03639 0.05865 0.11263 HKLF 4 REM s92 in P-1 REM R1 = 0.0382 for 6356 Fo > 4sig(Fo) and 0.0493 for all 7667 data REM 534 parameters refined using 6 restraints END WGHT 0.0429 1.7293 REM Highest difference peak 0.810, deepest hole -0.779, 1-sigma level 0.074 Q1 1 0.2596 0.0550 1.0045 11.00000 0.05 0.81 Q2 1 0.2916 0.1070 0.8579 11.00000 0.05 0.76 Q3 1 0.3359 0.0627 0.9096 11.00000 0.05 0.51 Q4 1 0.1951 0.1548 0.9032 11.00000 0.05 0.47 Q5 1 0.1996 0.1760 0.9927 11.00000 0.05 0.34 Q6 1 0.2965 0.7289 0.3600 11.00000 0.05 0.29 Q7 1 0.3090 0.6827 0.2566 11.00000 0.05 0.29 Q8 1 0.2113 0.7203 0.4046 11.00000 0.05 0.28 Q9 1 0.3582 0.6761 0.3310 11.00000 0.05 0.28 Q10 1 0.5074 1.0439 0.2679 11.00000 0.05 0.27 Q11 1 -0.1168 0.7708 0.6403 11.00000 0.05 0.27 Q12 1 0.2971 0.8997 0.3740 11.00000 0.05 0.27 Q13 1 0.2568 0.6780 0.1678 11.00000 0.05 0.26 Q14 1 0.4462 0.6532 0.3084 11.00000 0.05 0.25 Q15 1 0.0383 0.7505 0.6676 11.00000 0.05 0.25 Q16 1 0.3057 0.9360 0.2893 11.00000 0.05 0.25 Q17 1 0.2639 0.8023 0.3796 11.00000 0.05 0.25 Q18 1 0.4196 0.9712 0.3681 11.00000 0.05 0.25 Q19 1 0.5081 0.5964 0.2466 11.00000 0.05 0.25 Q20 1 0.3270 1.0235 0.2829 11.00000 0.05 0.25