TITL 2005src0319 in P2(1)/n CELL 0.71073 27.7059 12.9009 41.6804 90.000 99.305 90.000 ZERR 4.00 0.0052 0.0015 0.0040 0.000 0.013 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL MN UNIT 344 312 184 160 40 20 MERG 2 OMIT -3.00 55.00 FLAT 0.01 C77 C78 C79 C80 C81 N67 SHEL 7 0.77 SIMU 0.01 ISOR 0.01 N61 DFIX 111 0.01 CL1 O1 CL1 O2 CL1 O3 CL1 O4 DANG 111.63333 0.01 O1 O2 O1 O3 O1 O4 O2 O3 O2 O4 O3 O4 EQIV $1 -X+2, -Y+1, -Z FREE O94 O94_$1 FMAP 2 PLAN 10 SIZE 0.08 0.14 0.32 ACTA BOND $H BUMP 0.01000 L.S. 15 TEMP -153.00 WGHT 0.200000 FVAR 1.63566 0.69420 0.45450 0.51359 0.41099 0.51339 0.58271 FVAR 0.73400 0.62237 0.76344 1.44271 0.50000 0.50000 MN1 6 0.551894 0.968564 0.230070 11.00000 0.05747 0.04616 = 0.03106 0.00242 0.00375 -0.00707 MN2 6 0.619028 0.939880 0.137192 11.00000 0.05761 0.03020 = 0.03808 0.00037 0.00113 -0.00207 MN3 6 0.701618 0.909690 0.049881 11.00000 0.05380 0.03906 = 0.04313 -0.00284 0.00537 -0.00326 MN4 6 0.791937 0.872082 -0.034045 11.00000 0.05645 0.04759 = 0.05007 -0.00256 0.01734 0.00285 MN5 6 0.888267 0.819318 -0.109721 11.00000 0.05190 0.08563 = 0.04463 -0.00375 0.01479 0.01553 MOLE 1 C1 1 0.581113 0.885786 0.303087 11.00000 0.07897 0.05962 = 0.02239 -0.00599 0.00143 -0.01916 AFIX 43 H1 2 0.606303 0.936148 0.303936 11.00000 -1.20000 AFIX 0 C2 1 0.576475 0.827888 0.331295 11.00000 0.08517 0.08125 = 0.03291 0.00641 -0.00484 -0.03085 AFIX 43 H2 2 0.597973 0.838959 0.351180 11.00000 -1.20000 AFIX 0 C3 1 0.542279 0.760007 0.329093 11.00000 0.09077 0.09401 = 0.03936 0.02332 -0.00762 -0.03884 AFIX 43 H3 2 0.539685 0.718412 0.347545 11.00000 -1.20000 AFIX 0 C4 1 0.509672 0.745169 0.301507 11.00000 0.08796 0.08558 = 0.04033 0.02604 -0.00325 -0.03768 AFIX 43 H4 2 0.484011 0.696006 0.300895 11.00000 -1.20000 AFIX 0 C5 1 0.514497 0.802721 0.274436 11.00000 0.07802 0.06875 = 0.03614 0.01337 0.00932 -0.02271 C6 1 0.484750 0.782795 0.240103 11.00000 0.06650 0.05897 = 0.03539 0.01094 0.01794 -0.02342 C7 1 0.448484 0.711359 0.233007 11.00000 0.06570 0.07682 = 0.04016 0.01427 0.01526 -0.03566 AFIX 43 H7 2 0.441632 0.665257 0.249465 11.00000 -1.20000 AFIX 0 C8 1 0.422969 0.705385 0.203837 11.00000 0.07566 0.08671 = 0.04953 0.01547 0.02068 -0.03567 AFIX 43 H8 2 0.394558 0.663075 0.199971 11.00000 -1.20000 AFIX 0 C9 1 0.437513 0.761291 0.178336 11.00000 0.06771 0.08406 = 0.04764 0.01554 0.01238 -0.03443 AFIX 43 H9 2 0.422307 0.751100 0.156452 11.00000 -1.20000 AFIX 0 C10 1 0.475525 0.833106 0.186424 11.00000 0.05192 0.06232 = 0.03702 0.01132 0.00994 -0.02188 C11 1 0.497091 0.898310 0.162642 11.00000 0.05163 0.05748 = 0.04440 0.00688 0.00187 -0.02008 C12 1 0.560337 1.122463 0.164218 11.00000 0.04175 0.04491 = 0.03687 0.01001 0.00730 -0.01977 C13 1 0.603410 1.171682 0.151827 11.00000 0.03913 0.04226 = 0.03513 0.00705 0.01138 -0.00808 C14 1 0.612668 1.274609 0.153300 11.00000 0.03951 0.03743 = 0.04662 -0.01067 0.00541 -0.01365 AFIX 43 H14 2 0.589203 1.319850 0.160078 11.00000 -1.20000 AFIX 0 C15 1 0.653894 1.315064 0.145510 11.00000 0.05501 0.03507 = 0.05947 -0.01841 0.01270 -0.01251 AFIX 43 H15 2 0.659749 1.387622 0.146749 11.00000 -1.20000 AFIX 0 C16 1 0.688327 1.246612 0.135415 11.00000 0.05310 0.03651 = 0.04479 -0.02142 0.01517 -0.00302 AFIX 43 H16 2 0.717949 1.272328 0.129735 11.00000 -1.20000 AFIX 0 C17 1 0.678319 1.142672 0.133952 11.00000 0.05349 0.04000 = 0.02401 -0.00669 0.01048 -0.00353 C18 1 0.709466 1.059246 0.122690 11.00000 0.04914 0.04133 = 0.02945 -0.00651 0.02301 0.00233 C19 1 0.721312 0.801033 0.119133 11.00000 0.05196 0.04017 = 0.03645 -0.00126 0.00780 0.00862 C20 1 0.723454 0.718053 0.093903 11.00000 0.06799 0.03743 = 0.04179 -0.00145 0.00166 0.00519 C21 1 0.731642 0.613786 0.104097 11.00000 0.08146 0.04124 = 0.03802 -0.00772 0.00670 0.01742 AFIX 43 H21 2 0.738239 0.593763 0.126309 11.00000 -1.20000 AFIX 0 C22 1 0.729156 0.544457 0.078907 11.00000 0.08637 0.05095 = 0.05003 -0.01099 -0.00336 0.00175 AFIX 43 H22 2 0.731712 0.472671 0.083976 11.00000 -1.20000 AFIX 0 C23 1 0.723187 0.573087 0.046838 11.00000 0.08255 0.04450 = 0.04496 -0.01508 -0.00239 0.00552 AFIX 43 H23 2 0.723559 0.522934 0.030191 11.00000 -1.20000 AFIX 0 C24 1 0.716677 0.676054 0.039517 11.00000 0.06894 0.02991 = 0.04109 -0.00538 0.00121 0.00904 C25 1 0.709780 0.717158 0.005695 11.00000 0.06839 0.02950 = 0.04784 0.00184 -0.00435 0.00275 C26 1 0.683166 0.934507 -0.037762 11.00000 0.04952 0.04672 = 0.03364 0.00595 0.01475 -0.00516 C27 1 0.699377 0.998811 -0.063636 11.00000 0.04362 0.04813 = 0.04170 -0.00056 0.01403 -0.00989 C28 1 0.670148 1.068693 -0.083549 11.00000 0.03719 0.04797 = 0.04860 0.00964 0.01228 -0.00488 AFIX 43 H28 2 0.636153 1.077145 -0.083280 11.00000 -1.20000 AFIX 0 C29 1 0.695375 1.124308 -0.103658 11.00000 0.03891 0.05263 = 0.04699 0.01180 0.00954 -0.00723 AFIX 43 H29 2 0.677851 1.175627 -0.117163 11.00000 -1.20000 AFIX 0 C30 1 0.742237 1.111597 -0.105578 11.00000 0.04729 0.05216 = 0.05231 0.00712 0.02858 -0.00551 AFIX 43 H30 2 0.757106 1.150978 -0.120587 11.00000 -1.20000 AFIX 0 C31 1 0.768095 1.043115 -0.086249 11.00000 0.04533 0.04386 = 0.04323 0.00950 0.02259 -0.01621 C32 1 0.820428 1.020288 -0.086597 11.00000 0.05233 0.04427 = 0.04048 -0.00045 0.02717 -0.00932 C33 1 0.919439 0.908076 -0.042335 11.00000 0.04071 0.05697 = 0.05328 -0.00525 0.02163 0.00669 C34 1 0.961174 0.839751 -0.045104 11.00000 0.04946 0.06488 = 0.05124 -0.00745 0.01788 0.00680 C35 1 1.002741 0.825326 -0.022567 11.00000 0.05532 0.06970 = 0.05226 -0.00674 0.01018 -0.00189 AFIX 43 H35 2 1.008343 0.864539 -0.003025 11.00000 -1.20000 AFIX 0 C36 1 1.036699 0.750613 -0.029389 11.00000 0.05237 0.07240 = 0.06101 -0.00734 0.00821 0.00258 AFIX 43 H36 2 1.067427 0.743339 -0.015688 11.00000 -1.20000 AFIX 0 C37 1 1.025029 0.690809 -0.055203 11.00000 0.05436 0.07537 = 0.06062 -0.00884 -0.00167 0.00990 AFIX 43 H37 2 1.047061 0.638399 -0.059726 11.00000 -1.20000 AFIX 0 C38 1 0.980865 0.704029 -0.075725 11.00000 0.05996 0.08988 = 0.06582 -0.01573 0.00530 0.01881 C39 1 0.969759 0.649272 -0.108542 11.00000 0.06565 0.10834 = 0.08127 -0.02278 -0.00522 0.02994 C40 1 0.996366 0.565363 -0.116893 11.00000 0.07506 0.13092 = 0.09362 -0.02494 -0.00454 0.03747 AFIX 43 H40 2 1.023505 0.538440 -0.102438 11.00000 -1.20000 AFIX 0 C41 1 0.981983 0.524326 -0.146210 11.00000 0.08417 0.14848 = 0.10608 -0.02966 -0.01154 0.03804 AFIX 43 H41 2 1.000221 0.468001 -0.152760 11.00000 -1.20000 AFIX 0 C42 1 0.942326 0.559003 -0.167394 11.00000 0.08649 0.15361 = 0.10408 -0.02832 -0.01010 0.03927 AFIX 43 H42 2 0.933872 0.532251 -0.188801 11.00000 -1.20000 AFIX 0 C43 1 0.914663 0.638262 -0.154930 11.00000 0.08100 0.14115 = 0.09876 -0.03308 -0.01663 0.04022 AFIX 43 H43 2 0.883860 0.657829 -0.166873 11.00000 -1.20000 AFIX 0 N1 3 0.551518 0.870897 0.276260 11.00000 0.06501 0.06040 = 0.02317 -0.00139 -0.00416 -0.01060 N2 3 0.496774 0.844108 0.217658 11.00000 0.05966 0.06011 = 0.03638 0.00462 0.02174 -0.02044 N3 3 0.485714 0.873669 0.131239 11.00000 0.05702 0.07256 = 0.04614 0.01388 -0.00542 -0.00955 AFIX 93 H3A 2 0.496480 0.912103 0.116447 11.00000 -1.20000 H3B 2 0.467446 0.818984 0.125320 11.00000 -1.20000 AFIX 0 N4 3 0.522910 0.974002 0.175699 11.00000 0.05381 0.04297 = 0.03621 0.00377 0.00810 -0.01777 N5 3 0.553422 1.022407 0.155535 11.00000 0.05344 0.04611 = 0.04037 0.01158 -0.00034 -0.01714 N6 3 0.532824 1.177383 0.180423 11.00000 0.02573 0.03380 = 0.05034 -0.00461 0.01354 0.00243 AFIX 93 H6A 2 0.506982 1.149134 0.186698 11.00000 -1.20000 H6B 2 0.540127 1.242636 0.185065 11.00000 -1.20000 AFIX 0 N7 3 0.635091 1.108570 0.142296 11.00000 0.05099 0.04936 = 0.02606 -0.00876 0.00711 -0.00415 N8 3 0.747087 1.088456 0.109394 11.00000 0.04322 0.05121 = 0.03816 0.00192 0.00129 0.00718 AFIX 93 H8A 2 0.763860 1.042260 0.100231 11.00000 -1.20000 H8B 2 0.755540 1.154239 0.109641 11.00000 -1.20000 AFIX 0 N9 3 0.693216 0.964399 0.123941 11.00000 0.04818 0.02558 = 0.04907 -0.00165 0.01232 -0.00176 N10 3 0.717316 0.893820 0.106008 11.00000 0.04725 0.02937 = 0.03998 -0.00993 0.01456 -0.00236 N11 3 0.717642 0.779370 0.148927 11.00000 0.07541 0.05347 = 0.02288 0.01074 -0.00146 0.00198 AFIX 93 H11A 2 0.711989 0.829094 0.162289 11.00000 -1.20000 H11B 2 0.720797 0.714901 0.155846 11.00000 -1.20000 AFIX 0 N12 3 0.717279 0.743736 0.063550 11.00000 0.06416 0.03685 = 0.04165 0.00231 -0.01034 0.00430 N13 3 0.717234 0.657338 -0.018782 11.00000 0.08522 0.02368 = 0.04128 -0.00281 0.02143 0.00078 AFIX 93 H13A 2 0.716925 0.684291 -0.038209 11.00000 -1.20000 H13B 2 0.722506 0.590559 -0.015651 11.00000 -1.20000 AFIX 0 N14 3 0.701712 0.816087 0.003629 11.00000 0.06886 0.02974 = 0.04070 0.00665 0.00275 -0.00514 N15 3 0.710890 0.858351 -0.025298 11.00000 0.06532 0.04593 = 0.03840 0.00526 0.00389 -0.00564 N16 3 0.639468 0.959217 -0.028445 11.00000 0.06838 0.05286 = 0.06030 0.02357 0.01929 -0.00635 AFIX 93 H16A 2 0.628672 0.922787 -0.013220 11.00000 -1.20000 H16B 2 0.622144 1.011546 -0.037674 11.00000 -1.20000 AFIX 0 N17 3 0.747348 0.990086 -0.065764 11.00000 0.04425 0.03634 = 0.04171 0.00911 0.01748 -0.01760 N18 3 0.843907 1.056986 -0.109332 11.00000 0.05979 0.07310 = 0.03794 -0.00021 0.03482 -0.01209 AFIX 93 H18A 2 0.875611 1.047050 -0.107871 11.00000 -1.20000 H18B 2 0.827847 1.091372 -0.125941 11.00000 -1.20000 AFIX 0 N19 3 0.842914 0.967722 -0.060952 11.00000 0.05193 0.03741 = 0.05407 0.00063 0.02495 -0.00444 N20 3 0.886520 0.927384 -0.067630 11.00000 0.04945 0.04372 = 0.06452 -0.00588 0.01113 -0.00002 N21 3 0.916780 0.956882 -0.012087 11.00000 0.05908 0.08297 = 0.08299 0.00702 0.03476 0.01257 AFIX 93 H21A 2 0.892820 1.000314 -0.010418 11.00000 -1.20000 H21B 2 0.939094 0.943658 0.004966 11.00000 -1.20000 AFIX 0 N22 3 0.951895 0.784147 -0.071669 11.00000 0.05285 0.07263 = 0.04714 -0.01431 0.01728 0.01480 N23 3 0.930945 0.684868 -0.127208 11.00000 0.07043 0.12078 = 0.07918 -0.02711 -0.01258 0.03323 MOLE 2 SAME 0.01 C1 > N23 C51 1 0.460820 1.075822 0.255968 11.00000 0.07119 0.06287 = 0.06220 0.00443 0.02485 -0.01719 AFIX 43 H51 2 0.443139 1.025032 0.242326 11.00000 -1.20000 AFIX 0 C52 1 0.436354 1.139462 0.275918 11.00000 0.07371 0.06493 = 0.07901 -0.00102 0.02926 -0.03281 AFIX 43 H52 2 0.402454 1.130917 0.276515 11.00000 -1.20000 AFIX 0 C53 1 0.461484 1.208875 0.293115 11.00000 0.07167 0.06205 = 0.08471 -0.01825 0.03050 -0.03230 AFIX 43 H53 2 0.444851 1.259526 0.303764 11.00000 -1.20000 AFIX 0 C54 1 0.511248 1.212762 0.296703 11.00000 0.06998 0.05862 = 0.08069 -0.02571 0.01895 -0.02530 AFIX 43 H54 2 0.529593 1.252864 0.313528 11.00000 -1.20000 AFIX 0 C55 1 0.534251 1.157270 0.275396 11.00000 0.06790 0.05617 = 0.05463 -0.00768 0.02381 -0.02562 C56 1 0.588964 1.162768 0.271369 11.00000 0.07350 0.05368 = 0.05170 -0.01440 0.02178 -0.02156 C57 1 0.622730 1.228601 0.287776 11.00000 0.08023 0.05698 = 0.05898 -0.02719 0.01921 -0.02570 AFIX 43 H57 2 0.612445 1.279841 0.301585 11.00000 -1.20000 AFIX 0 C58 1 0.668737 1.222840 0.284950 11.00000 0.07809 0.06359 = 0.06145 -0.03233 0.02162 -0.01528 AFIX 43 H58 2 0.691401 1.269171 0.297020 11.00000 -1.20000 AFIX 0 C59 1 0.685455 1.150193 0.264606 11.00000 0.07424 0.06120 = 0.05693 -0.02664 0.01990 -0.01225 AFIX 43 H59 2 0.719118 1.144143 0.262899 11.00000 -1.20000 AFIX 0 C60 1 0.649816 1.086496 0.246790 11.00000 0.06781 0.05209 = 0.03925 -0.01193 0.01097 -0.01295 C61 1 0.659316 1.004752 0.222990 11.00000 0.06468 0.03906 = 0.03652 -0.00768 0.00965 -0.00257 C62 1 0.609580 0.779318 0.192799 11.00000 0.04973 0.03592 = 0.02957 -0.00023 0.01118 -0.00513 C63 1 0.596664 0.719730 0.161451 11.00000 0.04965 0.02988 = 0.03382 -0.00638 0.00160 -0.00859 C64 1 0.580144 0.621526 0.159133 11.00000 0.06122 0.02100 = 0.04378 0.00380 0.00030 -0.01520 AFIX 43 H64 2 0.576225 0.586391 0.178577 11.00000 -1.20000 AFIX 0 C65 1 0.568853 0.570264 0.130748 11.00000 0.06864 0.02380 = 0.04149 -0.00256 -0.00576 -0.00945 AFIX 43 H65 2 0.559068 0.499622 0.130160 11.00000 -1.20000 AFIX 0 C66 1 0.572105 0.625566 0.101811 11.00000 0.06984 0.02481 = 0.04180 -0.00772 -0.00838 -0.01127 AFIX 43 H66 2 0.562468 0.594842 0.081049 11.00000 -1.20000 AFIX 0 C67 1 0.589681 0.725127 0.104861 11.00000 0.05291 0.02865 = 0.04141 -0.01166 -0.00420 -0.01578 C68 1 0.598905 0.792767 0.077235 11.00000 0.05401 0.03483 = 0.03690 0.00657 -0.00823 -0.01248 C69 1 0.609391 1.044022 0.058308 11.00000 0.04799 0.04459 = 0.03056 0.00438 0.00775 -0.01364 C70 1 0.643568 1.112722 0.043245 11.00000 0.05064 0.04379 = 0.03385 0.00087 0.01565 -0.00768 C71 1 0.632454 1.219426 0.038597 11.00000 0.05352 0.03661 = 0.05094 0.00401 0.03323 -0.00151 AFIX 43 H71 2 0.602132 1.248118 0.042046 11.00000 -1.20000 AFIX 0 C72 1 0.668534 1.278203 0.028783 11.00000 0.05833 0.04045 = 0.05971 0.00653 0.03848 0.00795 AFIX 43 H72 2 0.664131 1.351175 0.027302 11.00000 -1.20000 AFIX 0 C73 1 0.710818 1.236707 0.020973 11.00000 0.05073 0.04719 = 0.05916 0.00821 0.02326 0.00262 AFIX 43 H73 2 0.733768 1.278214 0.012135 11.00000 -1.20000 AFIX 0 C74 1 0.718401 1.133098 0.026477 11.00000 0.04646 0.04170 = 0.04947 0.01074 0.01456 -0.00174 C75 1 0.763494 1.078528 0.020283 11.00000 0.03641 0.03103 = 0.04946 0.00459 0.01562 0.00509 C76 1 0.823471 0.856153 0.040372 11.00000 0.07611 0.04334 = 0.06165 -0.00166 0.01652 0.01990 C77 1 0.845445 0.761984 0.028286 11.00000 0.10667 0.05733 = 0.05716 0.00246 0.02679 0.03900 C78 1 0.867649 0.683475 0.048512 11.00000 0.14886 0.08301 = 0.07900 0.00110 0.02314 0.06707 AFIX 43 H78 2 0.874465 0.687203 0.071564 11.00000 -1.20000 AFIX 0 C79 1 0.878281 0.599909 0.030367 11.00000 0.16724 0.09893 = 0.09184 -0.00130 0.02186 0.07261 AFIX 43 H79 2 0.893427 0.542288 0.042130 11.00000 -1.20000 AFIX 0 C80 1 0.869794 0.591122 -0.001377 11.00000 0.15021 0.09310 = 0.07645 -0.00226 0.02329 0.06391 AFIX 43 H80 2 0.878727 0.529918 -0.011655 11.00000 -1.20000 AFIX 0 C81 1 0.848556 0.669115 -0.018816 11.00000 0.10943 0.06637 = 0.05050 -0.00834 0.02899 0.04211 C82 1 0.840684 0.669634 -0.054810 11.00000 0.08318 0.06056 = 0.03744 -0.01601 0.03999 0.02646 C83 1 0.780312 0.779959 -0.121429 11.00000 0.05322 0.06068 = 0.05870 -0.01494 0.01441 0.01388 C84 1 0.787199 0.816313 -0.153920 11.00000 0.05849 0.08936 = 0.05156 -0.00252 0.00627 0.00658 C85 1 0.753265 0.816212 -0.181830 11.00000 0.07012 0.11472 = 0.05567 0.00022 -0.00103 -0.00893 AFIX 43 H85 2 0.720831 0.792485 -0.181727 11.00000 -1.20000 AFIX 0 C86 1 0.767995 0.852351 -0.210622 11.00000 0.07283 0.11968 = 0.05842 -0.00393 0.00193 -0.00778 AFIX 43 H86 2 0.746256 0.850472 -0.230729 11.00000 -1.20000 AFIX 0 C87 1 0.813069 0.889105 -0.208905 11.00000 0.06668 0.12680 = 0.05127 -0.00863 0.01241 0.00256 AFIX 43 H87 2 0.823204 0.916564 -0.227892 11.00000 -1.20000 AFIX 0 C88 1 0.845519 0.888182 -0.180031 11.00000 0.06189 0.11324 = 0.04332 -0.00818 0.01700 0.00640 C89 1 0.897639 0.930018 -0.176117 11.00000 0.06137 0.11457 = 0.03932 -0.01022 0.02635 0.01013 C90 1 0.918085 0.976488 -0.200586 11.00000 0.06890 0.10391 = 0.05187 -0.00839 0.02355 0.01405 AFIX 43 H90 2 0.900694 0.979610 -0.222164 11.00000 -1.20000 AFIX 0 C91 1 0.962826 1.016884 -0.193213 11.00000 0.07511 0.10880 = 0.06305 0.00162 0.02581 0.01878 AFIX 43 H91 2 0.975634 1.055503 -0.209330 11.00000 -1.20000 AFIX 0 C92 1 0.990954 1.004761 -0.163300 11.00000 0.07834 0.12832 = 0.06648 0.00039 0.02387 0.01380 AFIX 43 H92 2 1.023902 1.027808 -0.158539 11.00000 -1.20000 AFIX 0 C93 1 0.966685 0.954553 -0.139791 11.00000 0.07213 0.13195 = 0.06097 0.00172 0.02422 0.00994 AFIX 43 H93 2 0.982904 0.950272 -0.117934 11.00000 -1.20000 AFIX 0 N51 3 0.507159 1.087059 0.256385 11.00000 0.06505 0.05604 = 0.04114 -0.00444 0.02708 -0.02098 N52 3 0.603026 1.091767 0.252502 11.00000 0.07197 0.04755 = 0.04437 -0.00723 0.01199 -0.01893 N53 3 0.700190 1.015049 0.209942 11.00000 0.09920 0.01318 = 0.03389 -0.00989 -0.01825 -0.00279 AFIX 93 H53A 2 0.706073 0.972134 0.194624 11.00000 -1.20000 H53B 2 0.721155 1.064726 0.216691 11.00000 -1.20000 AFIX 0 N54 3 0.624579 0.937947 0.216502 11.00000 0.05728 0.04188 = 0.02811 -0.00614 0.00309 0.00821 N55 3 0.627288 0.875365 0.188779 11.00000 0.04876 0.04000 = 0.03011 0.00023 0.00959 0.00144 N56 3 0.603624 0.738409 0.220292 11.00000 0.06313 0.02263 = 0.04312 0.01051 0.00003 0.00176 AFIX 93 H56A 2 0.611365 0.773846 0.238435 11.00000 -1.20000 H56B 2 0.591839 0.675197 0.220815 11.00000 -1.20000 AFIX 0 N57 3 0.600890 0.770205 0.134859 11.00000 0.04294 0.03038 = 0.03569 -0.00640 -0.00178 -0.00534 N58 3 0.602729 0.746897 0.049941 11.00000 0.06533 0.02041 = 0.02497 0.00375 0.01454 -0.00454 AFIX 93 H58A 2 0.609373 0.783397 0.033359 11.00000 -1.20000 H58B 2 0.598669 0.679388 0.048071 11.00000 -1.20000 AFIX 0 N59 3 0.603845 0.891102 0.083808 11.00000 0.05409 0.03911 = 0.03080 0.00837 -0.00700 -0.01229 N60 3 0.625228 0.948413 0.060806 11.00000 0.04729 0.03666 = 0.03593 0.00333 0.00381 -0.01847 N61 3 0.570253 1.077348 0.068091 11.00000 0.02802 0.05394 = 0.04643 0.00616 0.00779 0.01102 AFIX 93 H61A 2 0.551934 1.034367 0.077275 11.00000 -1.20000 H61B 2 0.561918 1.143024 0.065569 11.00000 -1.20000 AFIX 0 N62 3 0.684874 1.075948 0.037489 11.00000 0.04772 0.04086 = 0.04318 0.00684 0.00529 -0.00253 N63 3 0.791108 1.117195 0.000276 11.00000 0.05633 0.03159 = 0.07836 -0.00377 0.02504 0.01713 AFIX 93 H63A 2 0.814411 1.079215 -0.005815 11.00000 -1.20000 H63B 2 0.786248 1.181002 -0.006996 11.00000 -1.20000 AFIX 0 N64 3 0.767711 0.985966 0.032279 11.00000 0.03939 0.02356 = 0.05212 -0.00958 0.00533 0.00105 N65 3 0.801050 0.924079 0.019990 11.00000 0.06015 0.03287 = 0.05382 -0.00489 0.01047 -0.00271 N66 3 0.822775 0.862517 0.073049 11.00000 0.03922 0.05829 = 0.04515 0.00143 0.02615 0.01685 AFIX 93 H66A 2 0.806927 0.913366 0.080831 11.00000 -1.20000 H66B 2 0.838176 0.815762 0.086292 11.00000 -1.20000 AFIX 0 N67 3 0.836665 0.751371 -0.004249 11.00000 0.09988 0.05443 = 0.04661 -0.00972 0.03163 0.03088 N68 3 0.863056 0.602104 -0.071200 11.00000 0.06817 0.07655 = 0.05125 -0.00706 0.03713 0.02105 AFIX 93 H68A 2 0.858112 0.603595 -0.092588 11.00000 -1.20000 H68B 2 0.882897 0.555648 -0.060724 11.00000 -1.20000 AFIX 0 N69 3 0.809973 0.743122 -0.068087 11.00000 0.07186 0.05702 = 0.04666 -0.01090 0.02944 0.01197 N70 3 0.817833 0.759042 -0.099404 11.00000 0.06434 0.04631 = 0.04798 -0.01249 0.01512 0.01068 N71 3 0.731403 0.767079 -0.115944 11.00000 0.04750 0.06980 = 0.06523 -0.02208 0.00438 -0.00911 AFIX 93 H71A 2 0.725622 0.744133 -0.097048 11.00000 -1.20000 H71B 2 0.706874 0.782043 -0.131441 11.00000 -1.20000 AFIX 0 N72 3 0.832370 0.848083 -0.153152 11.00000 0.05903 0.09927 = 0.03814 -0.00502 0.01552 0.00116 N73 3 0.922906 0.914234 -0.147281 11.00000 0.07256 0.12779 = 0.05021 -0.00075 0.02254 0.00623 MOLE 3 SAME O4 O3 O2 O1 CL1 O1 4 0.478011 0.950698 0.064301 11.00000 0.09087 0.08037 = 0.05170 -0.00420 0.00291 -0.00468 O2 4 0.492876 0.778306 0.049218 11.00000 0.06204 0.09200 = 0.09438 0.02547 0.00050 0.02771 O3 4 0.469849 0.906929 0.009056 11.00000 0.08840 0.07456 = 0.03457 0.01843 0.00887 -0.00340 O4 4 0.412638 0.846348 0.040553 11.00000 0.05069 0.06404 = 0.08552 0.00714 0.00306 -0.00747 CL1 5 0.463891 0.869053 0.040479 11.00000 0.06404 0.06803 = 0.05040 0.00697 0.01260 0.00573 MOLE 4 PART 1 SAME 0.01 O1 > CL1 O11 4 0.432988 0.124760 0.187409 21.00000 0.06486 0.10683 = 0.05937 0.00792 0.00429 -0.00478 O12 4 0.384860 -0.003555 0.155174 21.00000 0.09517 0.09534 = 0.06902 0.00153 -0.01225 0.00692 O13 4 0.360265 0.061974 0.202710 21.00000 0.09248 0.11673 = 0.05431 0.00456 0.00562 -0.01056 O14 4 0.358905 0.171283 0.156876 21.00000 0.10420 0.12602 = 0.06961 -0.00341 -0.00284 -0.00009 CL11 5 0.383664 0.086669 0.175380 21.00000 0.08926 0.11549 = 0.05884 0.00134 -0.00674 0.00671 PART 2 SAME 0.01 O1 > CL1 O15 4 0.427836 0.155894 0.175856 -21.00000 0.07518 0.10718 = 0.06102 0.00276 -0.01401 0.00958 O16 4 0.399027 -0.017356 0.170708 -21.00000 0.09512 0.10339 = 0.06150 0.00150 -0.00184 0.00105 O17 4 0.363589 0.101781 0.202984 -21.00000 0.09074 0.11181 = 0.05715 0.00660 0.00394 0.00313 O18 4 0.350677 0.120735 0.145653 -21.00000 0.10421 0.12082 = 0.07049 -0.00207 0.00266 0.01095 CL15 5 0.384784 0.089386 0.174012 -21.00000 0.08912 0.11368 = 0.06056 0.00098 -0.00543 0.00546 MOLE 5 PART 1 SAME 0.01 O1 > CL1 O21 4 0.754565 0.204080 0.205896 31.00000 0.10135 0.07071 = 0.08327 -0.00324 -0.00303 -0.01569 O22 4 0.784132 0.273652 0.257813 31.00000 0.09279 0.06727 = 0.07296 -0.00155 0.00744 -0.01176 O23 4 0.838171 0.250589 0.219994 31.00000 0.08762 0.07865 = 0.06601 0.00748 0.00876 0.01025 O24 4 0.775954 0.378661 0.210319 31.00000 0.10542 0.07919 = 0.08849 -0.00186 0.01130 -0.00251 CL21 5 0.789035 0.276925 0.223823 31.00000 0.09171 0.06680 = 0.07270 0.00216 -0.00222 -0.00224 PART 2 SAME 0.01 O1 > CL1 O25 4 0.785535 0.158974 0.228673 -31.00000 0.10079 0.05847 = 0.09184 -0.00654 0.00617 -0.00544 O26 4 0.778156 0.309068 0.260029 -31.00000 0.09815 0.06870 = 0.07244 0.00641 0.00611 0.00169 O27 4 0.826865 0.313071 0.218402 -31.00000 0.09600 0.06606 = 0.06311 0.01116 0.02064 -0.00285 O28 4 0.740243 0.299178 0.204987 -31.00000 0.09767 0.09161 = 0.07812 -0.01069 -0.00680 -0.00431 CL25 5 0.783168 0.271938 0.227990 -31.00000 0.08745 0.06410 = 0.06890 0.00392 0.00008 -0.00502 MOLE 6 PART 1 SAME 0.01 O1 > CL1 O31 4 0.551438 0.404625 0.201067 41.00000 0.09298 0.07291 = 0.08326 -0.00690 0.02041 0.00153 O32 4 0.554731 0.386278 0.257848 41.00000 0.10501 0.07839 = 0.09009 -0.00962 0.01337 0.00428 O33 4 0.484937 0.460560 0.226193 41.00000 0.08879 0.08356 = 0.08370 0.00068 0.04646 -0.01526 O34 4 0.560037 0.552660 0.234331 41.00000 0.10019 0.05417 = 0.07907 -0.02104 0.02707 0.00371 CL31 5 0.537169 0.451510 0.230064 41.00000 0.09113 0.06767 = 0.06949 -0.01285 0.03386 -0.00341 PART 2 SAME 0.01 O1 > CL1 O35 4 0.559944 0.396968 0.208823 -41.00000 0.09115 0.07402 = 0.08042 -0.01789 0.03045 -0.00027 O36 4 0.564866 0.438834 0.264647 -41.00000 0.09341 0.08121 = 0.08946 -0.01631 0.01511 -0.00340 O37 4 0.487994 0.407511 0.232474 -41.00000 0.08344 0.08177 = 0.08929 -0.00247 0.04564 -0.00772 O38 4 0.532531 0.559526 0.223890 -41.00000 0.09393 0.05273 = 0.08462 -0.01835 0.03391 -0.00444 CL35 5 0.535766 0.450867 0.232648 -41.00000 0.09181 0.06753 = 0.07240 -0.01497 0.03081 -0.00430 MOLE 7 PART 1 SAME 0.01 O1 > CL1 O41 4 0.842529 0.674864 0.116794 51.00000 0.08379 0.16981 = 0.15309 0.04553 0.00599 -0.00302 O42 4 0.914917 0.642309 0.154349 51.00000 0.07562 0.17059 = 0.16618 0.03451 0.00135 -0.00484 O43 4 0.852350 0.517265 0.146495 51.00000 0.08690 0.17546 = 0.16399 0.03526 0.00452 -0.00315 O44 4 0.899577 0.550755 0.104928 51.00000 0.07821 0.18164 = 0.18031 0.04029 -0.00192 0.01134 CL41 5 0.876973 0.595357 0.130685 51.00000 0.08077 0.17070 = 0.16308 0.03896 -0.00348 -0.00739 PART 2 SAME 0.01 O1 > CL1 O45 4 0.865748 0.716097 0.126508 -51.00000 0.08379 0.14870 = 0.13692 0.04237 -0.01061 -0.00251 O46 4 0.919674 0.588429 0.152255 -51.00000 0.06804 0.17742 = 0.16186 0.04742 -0.00691 0.00842 O47 4 0.836070 0.577133 0.155651 -51.00000 0.08990 0.17486 = 0.15606 0.02564 0.00388 0.00314 O48 4 0.862539 0.545930 0.105502 -51.00000 0.09453 0.18579 = 0.18042 0.04786 0.01727 -0.01730 CL45 5 0.870413 0.606551 0.134989 -51.00000 0.07741 0.16787 = 0.16616 0.03785 -0.00157 -0.00767 MOLE 8 PART 1 SAME 0.01 O1 > CL1 O51 4 0.271432 0.692763 0.060879 61.00000 0.25327 0.10146 = 0.10593 -0.00374 0.09076 -0.00232 O52 4 0.288971 0.573063 0.021537 61.00000 0.22492 0.08141 = 0.07994 0.01387 0.09134 0.00876 O53 4 0.235931 0.523703 0.057785 61.00000 0.22607 0.08423 = 0.06957 -0.00292 0.08361 -0.00210 O54 4 0.210586 0.650782 0.017400 61.00000 0.23380 0.09532 = 0.09447 0.03998 0.08887 0.00508 CL51 5 0.251624 0.608000 0.039546 61.00000 0.23398 0.07968 = 0.07907 0.01171 0.08856 0.00585 PART 2 SAME 0.01 O1 > CL1 O55 4 0.240459 0.700794 0.045398 -61.00000 0.23414 0.07726 = 0.08150 0.01329 0.08578 0.01003 O56 4 0.253929 0.557592 0.012652 -61.00000 0.23110 0.07281 = 0.07601 0.00585 0.09245 0.01119 O57 4 0.244173 0.527433 0.066996 -61.00000 0.23162 0.08383 = 0.07677 0.00234 0.08243 0.00449 O58 4 0.176921 0.585776 0.029384 -61.00000 0.22880 0.10547 = 0.11242 0.02875 0.07406 0.02047 CL55 5 0.229634 0.591234 0.038991 -61.00000 0.23148 0.08659 = 0.07881 0.01196 0.08499 0.01272 MOLE 9 PART 1 SAME 0.01 O1 > CL1 O61 4 0.845131 1.072320 0.094847 71.00000 0.08090 0.09597 = 0.06786 0.00733 0.01057 -0.01097 O62 4 0.889146 1.074964 0.050648 71.00000 0.07710 0.11223 = 0.04848 -0.01672 -0.00982 -0.02667 O63 4 0.929783 1.118055 0.103414 71.00000 0.07811 0.10953 = 0.05178 0.00556 -0.00607 -0.01256 O64 4 0.869732 1.230707 0.076349 71.00000 0.11058 0.08268 = 0.08606 0.02125 -0.00803 0.00326 CL61 5 0.884529 1.122707 0.081285 71.00000 0.08625 0.10673 = 0.04944 0.00168 0.00665 -0.01516 PART 2 SAME 0.01 O1 > CL1 O65 4 0.849464 1.071140 0.101395 -71.00000 0.08457 0.09543 = 0.06394 0.00204 0.01861 -0.00983 O66 4 0.879899 1.093099 0.051813 -71.00000 0.07816 0.11068 = 0.04496 -0.01027 -0.00640 -0.02396 O67 4 0.931081 1.022297 0.097677 -71.00000 0.08673 0.10684 = 0.06367 0.00840 0.00649 -0.00982 O68 4 0.907941 1.198168 0.097845 -71.00000 0.08797 0.10290 = 0.05649 0.00438 0.00678 -0.03117 CL65 5 0.892777 1.094393 0.086745 -71.00000 0.08392 0.10652 = 0.04746 0.00135 0.00487 -0.01566 MOLE 10 PART 1 SAME 0.01 O1 > CL1 O71 4 0.519011 1.300498 0.107748 81.00000 0.10123 0.08640 = 0.09632 0.00002 -0.00882 -0.00466 O72 4 0.509074 1.271150 0.051163 81.00000 0.08260 0.07371 = 0.07023 -0.02888 0.02719 0.01578 O73 4 0.488925 1.434693 0.070670 81.00000 0.09707 0.06439 = 0.10732 -0.01218 0.00488 0.01549 O74 4 0.571547 1.382193 0.077044 81.00000 0.09584 0.10616 = 0.13633 -0.03526 0.02759 0.00812 CL71 5 0.521560 1.348157 0.076310 81.00000 0.09247 0.07484 = 0.09748 -0.01481 0.01354 0.00822 PART 2 SAME 0.01 O1 > CL1 O75 4 0.515283 1.344866 0.106847 -81.00000 0.10045 0.07912 = 0.10200 -0.00378 -0.00223 -0.00097 O76 4 0.515506 1.247437 0.058629 -81.00000 0.08570 0.07322 = 0.08254 -0.01928 0.02328 0.01539 O77 4 0.457806 1.381453 0.059793 -81.00000 0.09938 0.08678 = 0.12433 -0.00918 0.00122 0.00807 O78 4 0.541661 1.422570 0.062053 -81.00000 0.09592 0.08327 = 0.10922 -0.01217 0.00940 0.00962 CL75 5 0.506964 1.348820 0.071340 -81.00000 0.09447 0.07533 = 0.10171 -0.01204 0.00960 0.00993 MOLE 11 PART 1 SAME 0.01 O1 > CL1 O81 4 1.185531 0.674085 0.201366 91.00000 0.13601 0.12305 = 0.13541 0.00304 0.02624 -0.01231 O82 4 1.212145 0.789848 0.164248 91.00000 0.12711 0.13143 = 0.10980 0.01080 0.05855 0.00458 O83 4 1.130013 0.795575 0.173075 91.00000 0.12665 0.14006 = 0.13601 -0.00426 0.05752 -0.01010 O84 4 1.193262 0.848663 0.215130 91.00000 0.13493 0.15081 = 0.13730 -0.00779 0.03600 -0.00023 CL81 5 1.179838 0.779132 0.187862 91.00000 0.12669 0.11795 = 0.11911 -0.00105 0.04631 -0.00551 PART 2 SAME 0.01 O1 > CL1 O85 4 1.207588 0.731680 0.216771 -91.00000 0.13794 0.13033 = 0.13057 0.00032 0.01996 -0.00515 O86 4 1.201468 0.837225 0.169711 -91.00000 0.12625 0.13378 = 0.10563 0.00770 0.05676 0.00333 O87 4 1.140987 0.709759 0.173741 -91.00000 0.13453 0.12777 = 0.12700 -0.00137 0.04327 -0.01080 O88 4 1.146724 0.856441 0.207725 -91.00000 0.13030 0.13609 = 0.13511 -0.01138 0.04837 0.00368 CL85 5 1.173988 0.783557 0.191119 -91.00000 0.12885 0.12241 = 0.12275 -0.00317 0.04437 -0.00295 MOLE 12 PART 1 SAME 0.01 O1 > CL1 O91 4 0.944084 0.462106 -0.050170 101.00000 0.31785 0.15235 = 0.17415 0.07827 -0.08194 -0.02758 O92 4 0.982568 0.296714 -0.048984 101.00000 0.31445 0.11658 = 0.19960 0.07058 -0.02120 -0.05460 O93 4 1.026348 0.449061 -0.056550 101.00000 0.32997 0.19937 = 0.20073 0.07481 -0.03449 -0.06716 O94 4 1.001393 0.412954 -0.005013 101.00000 0.34005 0.22139 = 0.17743 0.07267 -0.06705 -0.05698 CL91 5 0.990128 0.405259 -0.039888 101.00000 0.33346 0.18110 = 0.17523 0.08269 -0.05215 -0.05325 PART 2 SAME 0.01 O1 > CL1 O95 4 0.953942 0.477217 -0.066807 -101.00000 0.32159 0.16460 = 0.16809 0.08390 -0.06991 -0.04438 O96 4 0.978487 0.313805 -0.043392 -101.00000 0.32656 0.15275 = 0.18823 0.07947 -0.03704 -0.05494 O97 4 1.017074 0.466537 -0.021118 -101.00000 0.33496 0.19181 = 0.18220 0.08747 -0.05742 -0.05612 O98 4 0.933988 0.433252 -0.016397 -101.00000 0.33277 0.17524 = 0.18480 0.06583 -0.04916 -0.03719 CL95 5 0.971789 0.422558 -0.036504 -101.00000 0.33488 0.18057 = 0.17839 0.07908 -0.05297 -0.05187 HKLF 4 REM 2005src0319 in P2(1)/n REM R1 = 0.1350 for 5745 Fo > 4sig(Fo) and 0.2093 for all 13059 data REM 2101 parameters refined using 3944 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 3.149, deepest hole -1.188, 1-sigma level 0.143 Q1 1 0.5593 0.8515 -0.0098 11.00000 0.05 3.15 Q2 1 0.9089 0.6163 0.0006 11.00000 0.05 0.77 Q3 1 0.8272 0.6061 0.0951 11.00000 0.05 0.71 Q4 1 0.9715 0.4510 -0.1254 11.00000 0.05 0.65 Q5 1 1.0003 0.3821 -0.1546 11.00000 0.05 0.61 Q6 1 0.9827 0.3090 -0.0739 11.00000 0.05 0.60 Q7 1 0.8661 0.9245 -0.2172 11.00000 0.05 0.59 Q8 1 0.6942 1.2769 0.2836 11.00000 0.05 0.56 Q9 1 0.4025 0.5993 0.2451 11.00000 0.05 0.54 Q10 1 0.8732 0.4862 0.0005 11.00000 0.05 0.53