TITL s92 in P-1 CELL 0.71073 8.422 11.734 14.333 104.74 103.07 99.03 ZERR 4.00 0.002 0.002 0.003 0.03 0.03 0.03 LATT 1 SFAC C H N O S UNIT 48 48 16 12 4 OMIT 0 -2 2 OMIT -1 0 1 OMIT 0 0 1 OMIT 2 2 2 ACTA FMAP 2 PLAN 10 L.S. 4 BOND WGHT 0.061900 0.634700 FVAR 0.42068 S1 5 0.26393 0.09512 0.87859 11.00000 0.02080 0.03369 = 0.02825 0.01396 0.00721 0.00562 O1 4 0.33677 0.21412 0.87979 11.00000 0.02673 0.03609 = 0.03543 0.01533 0.00911 -0.00016 O2 4 0.36816 0.01701 0.90584 11.00000 0.02502 0.04608 = 0.03659 0.02104 0.00927 0.01486 O3 4 -0.20323 -0.35524 0.45309 11.00000 0.09480 0.03279 = 0.04746 0.00960 -0.00533 0.02152 N1 3 -0.22715 -0.15958 0.48154 11.00000 0.03325 0.02582 = 0.02918 0.01089 0.00571 0.00684 N2 3 0.15215 0.10809 0.96000 11.00000 0.02288 0.03097 = 0.02552 0.01439 0.00702 0.00693 N3 3 -0.10136 0.12503 0.99189 11.00000 0.02430 0.02930 = 0.02425 0.00867 0.00631 0.00512 N4 3 -0.10542 0.32637 0.92371 11.00000 0.02839 0.02655 = 0.02192 0.00507 0.00269 0.00630 C1 1 -0.39090 -0.31018 0.32401 11.00000 0.03864 0.03551 = 0.03448 0.00505 0.00743 0.00621 C2 1 -0.26680 -0.27933 0.42466 11.00000 0.04369 0.03066 = 0.03479 0.01105 0.01103 0.00718 C3 1 -0.10927 -0.10368 0.57478 11.00000 0.02834 0.02807 = 0.02438 0.00872 0.00860 0.00546 C4 1 -0.06319 0.02290 0.60773 11.00000 0.03050 0.02996 = 0.02838 0.01383 0.00940 0.01089 C5 1 0.05145 0.08450 0.69899 11.00000 0.02845 0.02577 = 0.02801 0.01026 0.00945 0.00497 C6 1 0.12248 0.01994 0.76018 11.00000 0.02356 0.02967 = 0.02708 0.01212 0.00825 0.00691 C7 1 0.07920 -0.10544 0.72828 11.00000 0.03704 0.03121 = 0.03139 0.01477 0.00619 0.01195 C9 1 0.02237 0.16944 0.95779 11.00000 0.02235 0.02511 = 0.01927 0.00601 0.00269 0.00380 C8 1 -0.03484 -0.16736 0.63619 11.00000 0.04290 0.02506 = 0.03423 0.01152 0.00900 0.00895 C10 1 -0.22709 0.18292 0.99167 11.00000 0.02397 0.03122 = 0.02609 0.00800 0.00731 0.00564 C11 1 -0.23092 0.28103 0.95649 11.00000 0.02735 0.03195 = 0.02596 0.00609 0.00593 0.00871 C12 1 0.02151 0.27172 0.92532 11.00000 0.02701 0.02755 = 0.02215 0.00769 0.00648 0.00368 H1A 2 -0.26730 -0.10796 0.45553 11.00000 0.04382 H1B 2 -0.43464 -0.24085 0.30829 11.00000 0.04724 H1C 2 -0.33215 -0.34129 0.27069 11.00000 0.07140 H1D 2 -0.48759 -0.37756 0.31683 11.00000 0.07859 H2A 2 0.13250 0.04447 0.97975 11.00000 0.03885 H4 2 -0.11182 0.06648 0.56333 11.00000 0.03729 H5 2 0.08486 0.17031 0.72172 11.00000 0.02777 H7 2 0.13145 -0.14520 0.77158 11.00000 0.04461 H8 2 -0.05941 -0.25436 0.61431 11.00000 0.02805 H10 2 0.10661 0.30466 0.90500 11.00000 0.02905 H11 2 -0.32660 0.31716 0.95153 11.00000 0.03634 H12 2 -0.31560 0.14608 1.01390 11.00000 0.03489 S21 5 -0.01003 0.49000 1.23773 11.00000 0.02250 0.02437 = 0.02644 0.00851 0.00485 0.00537 O21 4 -0.13032 0.55189 1.19901 11.00000 0.02526 0.03359 = 0.03426 0.01372 0.00514 0.01156 O22 4 -0.06565 0.37478 1.25090 11.00000 0.02909 0.02532 = 0.03473 0.01173 0.00545 0.00286 O23 4 0.42281 1.00179 1.60367 11.00000 0.05803 0.02655 = 0.03725 0.01045 0.01067 0.01100 N21 3 0.45051 0.81869 1.62250 11.00000 0.03462 0.02489 = 0.02621 0.00682 0.00225 0.00688 N22 3 0.10095 0.47312 1.15754 11.00000 0.02478 0.02751 = 0.02488 0.01025 0.00538 0.00804 N23 3 0.34110 0.45576 1.11051 11.00000 0.02651 0.03355 = 0.02589 0.00405 0.00502 0.00566 N24 3 0.41931 0.30670 1.22971 11.00000 0.03216 0.03797 = 0.03973 0.01045 0.00206 0.01499 C21 1 0.61879 0.99945 1.75201 11.00000 0.04047 0.04243 = 0.02743 0.00352 0.00690 -0.00176 C22 1 0.48805 0.94154 1.65302 11.00000 0.03238 0.02776 = 0.02786 0.00688 0.01104 0.00431 C23 1 0.33991 0.74270 1.53063 11.00000 0.02713 0.02464 = 0.02517 0.00603 0.00535 0.00806 C24 1 0.26071 0.62706 1.52597 11.00000 0.04389 0.02800 = 0.02799 0.01196 0.00446 0.00673 C25 1 0.15534 0.54915 1.43735 11.00000 0.03827 0.02395 = 0.02945 0.00995 0.00596 0.00357 C26 1 0.12719 0.58559 1.35195 11.00000 0.02328 0.02443 = 0.02383 0.00648 0.00648 0.00757 C27 1 0.20656 0.70034 1.35529 11.00000 0.03292 0.02636 = 0.02494 0.01128 0.00628 0.00697 C28 1 0.31365 0.77803 1.44398 11.00000 0.03146 0.02442 = 0.03056 0.00893 0.00738 0.00370 C29 1 0.24309 0.42451 1.16585 11.00000 0.02349 0.02454 = 0.02203 0.00112 0.00106 0.00426 C210 1 0.47699 0.41046 1.11553 11.00000 0.02682 0.04451 = 0.03390 0.00552 0.00821 0.00888 C211 1 0.51713 0.33798 1.17452 11.00000 0.02809 0.04566 = 0.03858 0.00473 0.00329 0.01493 C212 1 0.28134 0.34982 1.22489 11.00000 0.02952 0.03399 = 0.03364 0.01180 0.00725 0.01064 H21A 2 0.48894 0.78280 1.66768 11.00000 0.04125 H22A 2 0.10508 0.53198 1.12789 11.00000 0.05248 H24 2 0.27201 0.60184 1.58209 11.00000 0.04520 H25 2 0.10182 0.47387 1.43430 11.00000 0.04075 H27 2 0.18762 0.72027 1.29509 11.00000 0.02380 H28 2 0.37219 0.85680 1.44517 11.00000 0.03365 H210 2 0.54300 0.43628 1.07976 11.00000 0.05758 H211 2 0.61540 0.31071 1.18273 11.00000 0.04864 H212 2 0.21354 0.32852 1.26180 11.00000 0.04158 H21B 2 0.61219 0.97186 1.78961 11.00000 0.08110 HKLF 4 REM s92 in P-1 REM R1 = 0.0422 for 3709 Fo > 4sig(Fo) and 0.0551 for all 4550 data REM 449 parameters refined using 0 restraints END WGHT 0.0619 0.6381 Q1 1 0.7298 0.9791 1.7427 11.00000 0.05 0.46 Q2 1 0.5952 1.0830 1.7825 11.00000 0.05 0.45 Q3 1 0.6968 1.0626 1.7441 11.00000 0.05 0.32 Q4 1 -0.3097 -0.3536 0.4813 11.00000 0.05 0.29 Q5 1 0.5795 0.9807 1.7217 11.00000 0.05 0.24 Q6 1 0.4729 0.3142 0.9993 11.00000 0.05 0.22 Q7 1 0.1619 0.0385 0.7990 11.00000 0.05 0.21 Q8 1 -0.3326 -0.4033 0.3621 11.00000 0.05 0.21 Q9 1 0.0863 0.5408 1.3043 11.00000 0.05 0.20 Q10 1 -0.3952 -0.1734 0.5194 11.00000 0.05 0.20