TITL 00src244 in P-1 CELL 0.71073 8.7176 13.4265 16.1511 95.555 101.990 104.518 ZERR 2.00 0.0001 0.0002 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H N UNIT 80 96 16 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 40 SIZE 0.15 0.20 0.30 ACTA BOND $H L.S. 4 TEMP -123.00 WGHT 0.055100 EXTI 0.014410 FVAR 0.35281 N8 3 0.162612 0.752434 0.030304 11.00000 0.02756 0.02944 = 0.02511 0.00645 0.00948 0.01242 N7 3 0.316572 0.684090 -0.050339 11.00000 0.02983 0.02323 = 0.02542 0.00595 0.01037 0.00983 C30 1 0.243565 0.757214 -0.031202 11.00000 0.02503 0.02514 = 0.02200 0.00171 0.00219 0.00773 C28 1 0.224719 0.826070 -0.169417 11.00000 0.02629 0.02259 = 0.02477 0.00098 0.00529 0.00820 C26 1 0.298571 0.947315 -0.038889 11.00000 0.02705 0.02970 = 0.02082 0.00288 0.00513 0.00995 C29 1 0.239680 0.907264 -0.215565 11.00000 0.02439 0.02746 = 0.02070 0.00266 0.00485 0.00923 C24 1 0.286247 1.011418 -0.175144 11.00000 0.01991 0.02542 = 0.02643 0.00373 0.00466 0.00865 C25 1 0.314850 1.028333 -0.085095 11.00000 0.02680 0.02051 = 0.02716 0.00050 0.00460 0.00754 N6 3 0.386311 1.282978 -0.141349 11.00000 0.05991 0.02815 = 0.04090 0.00691 0.01117 0.01210 C23 1 0.305235 1.096845 -0.222898 11.00000 0.03244 0.02321 = 0.02628 0.00524 0.00684 0.00871 C22 1 0.349749 1.199881 -0.180247 11.00000 0.03532 0.02792 = 0.03004 0.00979 0.00908 0.01040 C21 1 0.288957 1.080223 -0.312340 11.00000 0.03585 0.02332 = 0.03406 0.00782 0.00784 0.00847 C27 1 0.254461 0.844084 -0.079962 11.00000 0.02368 0.02376 = 0.02350 0.00362 0.00544 0.00786 C36 1 0.022386 0.796230 0.027620 11.00000 0.02802 0.03782 = 0.03363 0.00802 0.01061 0.01607 N5 3 0.274963 1.065088 -0.385589 11.00000 0.06914 0.03123 = 0.03400 0.00741 0.01158 0.01174 C31 1 0.467280 0.708048 -0.081640 11.00000 0.02658 0.02914 = 0.03209 0.00892 0.01131 0.00903 C33 1 0.394509 0.524464 -0.154611 11.00000 0.04408 0.03302 = 0.04020 0.00433 0.01686 0.01790 C32 1 0.450307 0.638164 -0.164404 11.00000 0.03629 0.03581 = 0.03341 0.00727 0.01607 0.01690 C35 1 0.262169 0.574630 -0.037653 11.00000 0.03685 0.02557 = 0.03855 0.01028 0.01594 0.01168 C40 1 0.197146 0.699535 0.104971 11.00000 0.04432 0.04448 = 0.03132 0.01594 0.01796 0.02447 C34 1 0.242258 0.502911 -0.120474 11.00000 0.04149 0.02330 = 0.04606 0.00277 0.01708 0.01063 C39 1 0.224280 0.774324 0.186554 11.00000 0.05766 0.06421 = 0.02558 0.01250 0.01498 0.03742 C37 1 0.046121 0.870911 0.109016 11.00000 0.03741 0.04103 = 0.03726 0.00610 0.01515 0.01973 C38 1 0.080280 0.818710 0.187563 11.00000 0.04704 0.04819 = 0.03429 0.00769 0.01917 0.02131 N4 3 0.866308 0.744920 0.485921 11.00000 0.02382 0.02861 = 0.02368 0.00245 0.00749 0.00564 N3 3 0.708258 0.808553 0.566654 11.00000 0.02426 0.02902 = 0.02273 0.00045 0.00677 0.00622 C10 1 0.720897 0.745296 0.500139 11.00000 0.02573 0.02595 = 0.02204 0.00571 0.00743 0.00703 C6 1 0.549297 0.658644 0.354742 11.00000 0.02601 0.02877 = 0.02603 0.00622 0.00814 0.00928 C8 1 0.451021 0.616318 0.478868 11.00000 0.02788 0.02740 = 0.02331 0.00450 0.00479 0.00759 C7 1 0.572364 0.673806 0.444234 11.00000 0.02505 0.02506 = 0.02457 0.00309 0.00594 0.00804 C9 1 0.313759 0.545128 0.427069 11.00000 0.02569 0.02611 = 0.02982 0.00643 0.00742 0.00411 C5 1 0.412073 0.588209 0.303106 11.00000 0.02720 0.03227 = 0.02628 0.00323 0.00495 0.01349 C4 1 0.290971 0.528458 0.337312 11.00000 0.02703 0.02602 = 0.02828 0.00206 0.00164 0.01096 C2 1 0.149391 0.452787 0.283296 11.00000 0.02972 0.02727 = 0.03015 0.00106 0.00231 0.00559 C19 1 1.098595 0.858887 0.444803 11.00000 0.03114 0.03726 = 0.03324 0.00721 0.01289 0.00469 C17 1 0.982129 0.675568 0.372281 11.00000 0.03466 0.04176 = 0.02666 0.00317 0.00932 0.01711 C11 1 0.574009 0.858059 0.559739 11.00000 0.02827 0.02884 = 0.03600 0.00207 0.00901 0.01002 C16 1 0.898148 0.651334 0.444162 11.00000 0.02963 0.02858 = 0.02747 0.00242 0.00505 0.01063 C20 1 1.012230 0.835317 0.515977 11.00000 0.02473 0.03061 = 0.03076 -0.00047 0.00888 0.00122 C15 1 0.831453 0.841106 0.648971 11.00000 0.02834 0.04049 = 0.02537 -0.00162 0.00485 0.00683 N2 3 0.125596 0.411939 0.121568 11.00000 0.04188 0.05302 = 0.03834 -0.00870 0.00188 0.00947 N1 3 -0.079873 0.357580 0.348522 11.00000 0.04700 0.05131 = 0.03401 0.00453 -0.00246 -0.01016 C12 1 0.490506 0.843469 0.633164 11.00000 0.03365 0.03784 = 0.04365 0.00215 0.01697 0.01197 C18 1 1.138190 0.763531 0.405979 11.00000 0.03114 0.04817 = 0.02998 0.00713 0.01382 0.01367 C1 1 0.023380 0.399830 0.317999 11.00000 0.03666 0.03002 = 0.02825 -0.00039 -0.00632 0.00155 C3 1 0.133918 0.429226 0.194317 11.00000 0.02711 0.03297 = 0.03603 -0.00323 -0.00103 0.00616 C13 1 0.614901 0.877699 0.719209 11.00000 0.04240 0.05335 = 0.03671 -0.00065 0.02026 0.01229 C14 1 0.747482 0.822432 0.722138 11.00000 0.03936 0.05848 = 0.02644 0.00231 0.01104 0.01293 H5 2 0.399996 0.577972 0.238728 11.00000 0.03606 H35A 2 0.156968 0.563164 -0.020840 11.00000 0.02480 H28 2 0.193031 0.753675 -0.198682 11.00000 0.02570 H31B 2 0.496212 0.782834 -0.088247 11.00000 0.03147 H31A 2 0.551614 0.695425 -0.035158 11.00000 0.02736 H8 2 0.469401 0.624777 0.542141 11.00000 0.03017 H20B 2 0.977337 0.897336 0.535777 11.00000 0.03713 H29 2 0.218528 0.892511 -0.278476 11.00000 0.02111 H20A 2 1.091553 0.819583 0.564768 11.00000 0.02745 H25 2 0.350520 1.101002 -0.053480 11.00000 0.02417 H36A 2 0.006647 0.827218 -0.027448 11.00000 0.03147 H40A 2 0.297298 0.680991 0.103603 11.00000 0.04041 H26 2 0.323358 0.961727 0.024385 11.00000 0.02786 H16A 2 0.968355 0.629036 0.489762 11.00000 0.01915 H19A 2 1.031911 0.884088 0.400142 11.00000 0.03550 H19B 2 1.202041 0.918818 0.472061 11.00000 0.03376 H16B 2 0.792178 0.595972 0.424892 11.00000 0.02403 H6 2 0.634941 0.701596 0.327886 11.00000 0.02256 H9 2 0.228178 0.503410 0.451751 11.00000 0.02661 H17A 2 0.907782 0.696467 0.325208 11.00000 0.03098 H12A 2 0.427360 0.769844 0.627270 11.00000 0.03442 H18B 2 1.194075 0.777447 0.359696 11.00000 0.04366 H14A 2 0.834321 0.848333 0.775420 11.00000 0.04263 H15A 2 0.889524 0.913898 0.654679 11.00000 0.03351 H11B 2 0.622492 0.934827 0.561601 11.00000 0.03764 H18A 2 1.212709 0.740380 0.450384 11.00000 0.03982 H32A 2 0.557223 0.651574 -0.180290 11.00000 0.04053 H32B 2 0.370309 0.653618 -0.213541 11.00000 0.03737 H34A 2 0.149895 0.509483 -0.165912 11.00000 0.04584 H33A 2 0.484089 0.509811 -0.116162 11.00000 0.03713 H15B 2 0.911452 0.798626 0.646812 11.00000 0.03539 H35B 2 0.349925 0.562494 0.011139 11.00000 0.03456 H11A 2 0.495979 0.830702 0.503047 11.00000 0.03618 H36B 2 -0.075556 0.734862 0.021814 11.00000 0.04058 H38A 2 -0.023825 0.760611 0.183576 11.00000 0.04564 H33B 2 0.373137 0.478396 -0.211916 11.00000 0.04388 H37A 2 -0.056168 0.893778 0.104982 11.00000 0.04510 H13B 2 0.559780 0.862566 0.765395 11.00000 0.04729 H17B 2 1.005117 0.609570 0.348412 11.00000 0.03932 H13A 2 0.666462 0.956077 0.725691 11.00000 0.05449 H37B 2 0.138999 0.934298 0.110702 11.00000 0.05292 H12B 2 0.412591 0.888442 0.629469 11.00000 0.03620 H34B 2 0.213181 0.428542 -0.108749 11.00000 0.04356 H14B 2 0.697006 0.744795 0.716188 11.00000 0.04376 H39A 2 0.247510 0.739170 0.234955 11.00000 0.05276 H40B 2 0.098388 0.637565 0.099103 11.00000 0.04679 H39B 2 0.322679 0.831987 0.192887 11.00000 0.05970 H38B 2 0.099122 0.868498 0.241053 11.00000 0.05568 HKLF 4 REM 00src244 in P-1 REM R1 = 0.0408 for 4400 Fo > 4sig(Fo) and 0.0671 for all 6236 data REM 626 parameters refined using 0 restraints END WGHT 0.0551 0.0000 REM Highest difference peak 0.163, deepest hole -0.188, 1-sigma level 0.038 Q1 1 0.2546 0.5041 0.3189 11.00000 0.05 0.16 Q2 1 0.1699 0.9553 -0.2042 11.00000 0.05 0.15 Q3 1 0.4056 1.0767 -0.1983 11.00000 0.05 0.15 Q4 1 0.1173 0.9344 0.2200 11.00000 0.05 0.14 Q5 1 0.1407 0.9148 -0.0015 11.00000 0.05 0.14 Q6 1 0.2047 0.4947 0.3023 11.00000 0.05 0.14 Q7 1 0.6542 0.8218 0.5605 11.00000 0.05 0.14 Q8 1 0.4063 1.0795 -0.4165 11.00000 0.05 0.13 Q9 1 0.2478 0.7895 0.0348 11.00000 0.05 0.13 Q10 1 0.6452 0.6843 0.4772 11.00000 0.05 0.13 Q11 1 1.2258 0.6643 0.3401 11.00000 0.05 0.13 Q12 1 -0.0723 1.0021 0.1743 11.00000 0.05 0.13 Q13 1 0.0803 0.9204 0.1070 11.00000 0.05 0.13 Q14 1 0.7528 0.6619 0.5583 11.00000 0.05 0.12 Q15 1 0.8616 0.7209 0.5381 11.00000 0.05 0.12 Q16 1 0.4207 0.7458 0.5183 11.00000 0.05 0.12 Q17 1 0.3014 0.5233 0.3708 11.00000 0.05 0.12 Q18 1 0.1239 1.0952 -0.2205 11.00000 0.05 0.12 Q19 1 -0.0078 0.6396 0.2187 11.00000 0.05 0.12 Q20 1 0.2707 1.0600 -0.2024 11.00000 0.05 0.12 Q21 1 -0.0308 0.9393 0.1149 11.00000 0.05 0.12 Q22 1 0.0871 0.5786 -0.0432 11.00000 0.05 0.12 Q23 1 0.5825 0.6614 0.4114 11.00000 0.05 0.12 Q24 1 0.6572 0.6868 -0.0422 11.00000 0.05 0.11 Q25 1 -0.2256 0.7176 -0.0840 11.00000 0.05 0.11 Q26 1 0.9452 0.5948 0.5220 11.00000 0.05 0.11 Q27 1 0.2511 0.9783 -0.3393 11.00000 0.05 0.11 Q28 1 0.3833 0.8231 0.0450 11.00000 0.05 0.11 Q29 1 0.1689 0.6862 0.2363 11.00000 0.05 0.11 Q30 1 0.9217 0.7758 0.4966 11.00000 0.05 0.11 Q31 1 -0.1400 0.9066 0.1563 11.00000 0.05 0.11 Q32 1 0.9902 0.8646 0.5203 11.00000 0.05 0.11 Q33 1 0.3248 0.5219 -0.1405 11.00000 0.05 0.11 Q34 1 0.5445 0.9841 0.4815 11.00000 0.05 0.11 Q35 1 0.2695 0.8238 -0.0603 11.00000 0.05 0.11 Q36 1 0.5606 0.8046 -0.0342 11.00000 0.05 0.11 Q37 1 1.0502 0.6246 0.5650 11.00000 0.05 0.11 Q38 1 0.2772 1.0180 -0.4593 11.00000 0.05 0.11 Q39 1 0.3148 0.8935 -0.0618 11.00000 0.05 0.11 Q40 1 0.0688 0.4144 0.4106 11.00000 0.05 0.11