TITL 02SOT051 in P-1 CELL 0.71073 8.9559 9.0489 24.0779 85.016 88.263 87.538 ZERR 4.00 0.0004 0.0004 0.0013 0.002 0.001 0.002 LATT 1 SFAC C H N O SI S UNIT 72 112 8 8 4 4 MERG 2 OMIT 1 2 2 OMIT 2 4 7 OMIT 2 2 8 OMIT -2 -5 2 OMIT -1 2 3 OMIT 0 1 5 OMIT 0 1 4 OMIT -3 -2 6 OMIT 0 2 0 OMIT 3 0 1 OMIT -2 -4 1 OMIT -5 -5 7 OMIT -1 6 5 OMIT -1 1 5 OMIT 6 1 4 OMIT -1 0 4 ISOR C28 C31 C32 FMAP 2 OMIT -3 55 SIZE 0.3 0.14 0.1 TEMP -153 ACTA PLAN 10 BOND $H L.S. 4 WGHT 0.090200 8.296200 EXTI 0.015537 FVAR 0.52842 MOLE 1 C1 1 0.095464 0.211473 0.213237 11.00000 0.06367 0.05313 = 0.04186 -0.00144 0.01069 -0.01707 AFIX 137 H1A 2 0.007234 0.223111 0.189911 11.00000 -1.50000 H1B 2 0.083329 0.276948 0.243551 11.00000 -1.50000 H1C 2 0.106675 0.108156 0.228974 11.00000 -1.50000 AFIX 0 C2 1 0.232646 0.251791 0.178269 11.00000 0.04622 0.03079 = 0.04165 -0.00019 0.00724 -0.00848 C3 1 0.369275 0.269133 0.202455 11.00000 0.06347 0.05563 = 0.03450 0.01079 -0.00517 -0.01258 AFIX 43 H3 2 0.377319 0.252717 0.241778 11.00000 -1.20000 AFIX 0 C4 1 0.492973 0.309710 0.170285 11.00000 0.04536 0.05646 = 0.04332 0.01493 -0.01119 -0.01032 AFIX 43 H4 2 0.585077 0.322576 0.187470 11.00000 -1.20000 AFIX 0 C5 1 0.482997 0.331815 0.112698 11.00000 0.03615 0.02635 = 0.03509 -0.00186 -0.00134 -0.00070 C6 1 0.347660 0.314851 0.087731 11.00000 0.03332 0.02818 = 0.03592 -0.00420 -0.00140 -0.00801 AFIX 43 H6 2 0.339886 0.332084 0.048420 11.00000 -1.20000 AFIX 0 C7 1 0.224253 0.272769 0.120327 11.00000 0.03966 0.03602 = 0.03578 -0.00406 0.00236 -0.00907 AFIX 43 H7 2 0.132723 0.257981 0.103058 11.00000 -1.20000 AFIX 0 C8 1 0.456685 0.693365 0.134670 11.00000 0.03749 0.04414 = 0.04919 -0.01610 0.00801 -0.00763 AFIX 13 H8 2 0.383199 0.619002 0.126022 11.00000 -1.20000 AFIX 0 C9 1 0.442744 0.726696 0.194615 11.00000 0.09347 0.06438 = 0.04439 -0.01456 0.01776 -0.00308 AFIX 23 H9A 2 0.337335 0.755627 0.203333 11.00000 -1.20000 H9B 2 0.469144 0.635439 0.218605 11.00000 -1.20000 AFIX 0 C10 1 0.538519 0.845585 0.207928 11.00000 0.07484 0.07677 = 0.04957 -0.01851 0.00787 0.00399 AFIX 23 H10A 2 0.543892 0.847051 0.248883 11.00000 -1.20000 H10B 2 0.496007 0.942858 0.192541 11.00000 -1.20000 AFIX 0 C11 1 0.692416 0.819131 0.183176 11.00000 0.05734 0.03640 = 0.04368 -0.00559 0.00068 0.00251 AFIX 23 H11A 2 0.743522 0.737575 0.206339 11.00000 -1.20000 H11B 2 0.749509 0.909584 0.185489 11.00000 -1.20000 AFIX 0 C12 1 0.698899 0.779168 0.121556 11.00000 0.03822 0.02486 = 0.03508 -0.00674 -0.00286 -0.00382 C13 1 0.604688 0.892938 0.086359 11.00000 0.04758 0.03145 = 0.04029 -0.00864 -0.00913 0.00022 C14 1 0.439596 0.838848 0.094971 11.00000 0.05455 0.07247 = 0.04808 -0.02003 -0.01252 0.02799 AFIX 23 H14A 2 0.374257 0.914017 0.112328 11.00000 -1.20000 H14B 2 0.397302 0.818524 0.059021 11.00000 -1.20000 AFIX 0 C15 1 0.642418 1.008272 0.055858 11.00000 0.07159 0.05100 = 0.06208 -0.00417 -0.01109 0.01067 AFIX 93 H15A 2 0.744317 1.033747 0.052758 11.00000 -1.20000 H15B 2 0.568639 1.068754 0.036225 11.00000 -1.20000 AFIX 0 C16 1 0.991496 0.596224 0.142276 11.00000 0.03926 0.04783 = 0.07981 -0.01145 -0.02039 -0.00146 AFIX 137 H16A 2 0.939809 0.505343 0.137073 11.00000 -1.50000 H16B 2 0.983014 0.616807 0.181564 11.00000 -1.50000 H16C 2 1.097252 0.583263 0.131380 11.00000 -1.50000 AFIX 0 C17 1 1.001764 0.926798 0.112224 11.00000 0.04815 0.05153 = 0.08933 -0.02224 -0.00445 -0.02044 AFIX 137 H17A 2 1.026107 0.921985 0.151764 11.00000 -1.50000 H17B 2 0.935904 1.014173 0.102916 11.00000 -1.50000 H17C 2 1.093986 0.934086 0.089359 11.00000 -1.50000 AFIX 0 C18 1 0.932253 0.727726 0.022879 11.00000 0.03683 0.07889 = 0.05292 -0.02054 0.01185 -0.02240 AFIX 137 H18A 2 1.038328 0.735862 0.012346 11.00000 -1.50000 H18B 2 0.873185 0.803875 0.000756 11.00000 -1.50000 H18C 2 0.899796 0.629162 0.015825 11.00000 -1.50000 AFIX 0 C19 1 0.736583 0.132233 0.284783 11.00000 0.05552 0.10557 = 0.06811 -0.02643 -0.00168 0.01041 AFIX 137 H19A 2 0.733967 0.039756 0.309143 11.00000 -1.50000 H19B 2 0.834889 0.139384 0.265957 11.00000 -1.50000 H19C 2 0.659099 0.132824 0.256876 11.00000 -1.50000 AFIX 0 C20 1 0.708807 0.261503 0.318915 11.00000 0.02076 0.08038 = 0.06091 -0.01180 -0.00585 0.00584 C21 1 0.713318 0.407262 0.296128 11.00000 0.03553 0.10187 = 0.04474 -0.01293 -0.00280 -0.01001 AFIX 43 H21 2 0.740575 0.426112 0.257809 11.00000 -1.20000 AFIX 0 C22 1 0.679249 0.526989 0.327502 11.00000 0.03332 0.09135 = 0.03896 0.00693 -0.00831 -0.00712 AFIX 43 H22 2 0.683730 0.626338 0.311347 11.00000 -1.20000 AFIX 0 C23 1 0.638694 0.496170 0.382961 11.00000 0.02306 0.06945 = 0.04216 0.00206 -0.00618 0.00146 C24 1 0.635751 0.353503 0.407182 11.00000 0.03550 0.07639 = 0.04650 0.00885 -0.00225 0.01343 AFIX 43 H24 2 0.610302 0.335230 0.445684 11.00000 -1.20000 AFIX 0 C25 1 0.670244 0.235866 0.375029 11.00000 0.03455 0.06988 = 0.06038 -0.00099 -0.00446 0.01498 AFIX 43 H25 2 0.667392 0.136850 0.391641 11.00000 -1.20000 AFIX 0 C26 1 0.266125 0.513842 0.362805 11.00000 0.05364 0.05178 = 0.12268 0.00382 -0.03348 -0.00781 AFIX 13 H26 2 0.355320 0.453983 0.350221 11.00000 -1.20000 AFIX 0 C27 1 0.180472 0.421758 0.398149 11.00000 0.08346 0.19398 = 0.11630 0.04585 -0.04948 -0.03391 AFIX 23 H27A 2 0.142948 0.341176 0.377716 11.00000 -1.20000 H27B 2 0.241427 0.376337 0.429260 11.00000 -1.20000 AFIX 0 C28 1 0.063298 0.504378 0.418428 11.00000 0.19647 0.09505 = 0.06177 0.01633 0.03601 0.06801 AFIX 23 H28A 2 0.032196 0.452843 0.454616 11.00000 -1.20000 H28B 2 -0.020259 0.497994 0.392862 11.00000 -1.20000 AFIX 0 C29 1 0.073220 0.662482 0.427684 11.00000 0.03266 0.09328 = 0.05468 -0.00873 -0.01386 -0.00733 AFIX 23 H29A 2 0.108481 0.669694 0.465892 11.00000 -1.20000 H29B 2 -0.028237 0.710194 0.425471 11.00000 -1.20000 AFIX 0 C30 1 0.178890 0.750249 0.385680 11.00000 0.02691 0.08328 = 0.03784 -0.00683 -0.00770 0.01540 C31 1 0.114735 0.738141 0.326726 11.00000 0.04607 0.19135 = 0.04468 -0.01444 -0.01774 0.05012 C32 1 0.173936 0.571544 0.308804 11.00000 0.15766 0.17393 = 0.04477 -0.05088 0.02827 -0.10232 AFIX 23 H32A 2 0.089593 0.507520 0.303371 11.00000 -1.20000 H32B 2 0.238652 0.578757 0.274686 11.00000 -1.20000 AFIX 0 C33 1 0.003094 0.805099 0.307478 11.00000 0.17987 0.18615 = 0.09979 0.02642 -0.01856 0.02887 AFIX 93 H33A 2 -0.053114 0.871888 0.329106 11.00000 -1.20000 H33B 2 -0.027042 0.790094 0.270965 11.00000 -1.20000 AFIX 0 C34 1 0.343744 1.027533 0.345672 11.00000 0.08072 0.07182 = 0.06062 0.01233 0.01164 0.01265 AFIX 137 H34A 2 0.297847 1.024763 0.309362 11.00000 -1.50000 H34B 2 0.439008 0.970014 0.346031 11.00000 -1.50000 H34C 2 0.361522 1.130650 0.352193 11.00000 -1.50000 AFIX 0 C35 1 0.034356 1.057468 0.401851 11.00000 0.07534 0.11074 = 0.08777 -0.01485 -0.01859 0.04697 AFIX 137 H35A 2 0.001474 1.079356 0.363453 11.00000 -1.50000 H35B 2 0.048168 1.150651 0.418618 11.00000 -1.50000 H35C 2 -0.041409 1.000599 0.423568 11.00000 -1.50000 AFIX 0 C36 1 0.298064 0.955797 0.471442 11.00000 0.04958 0.08061 = 0.05078 0.00026 -0.00899 0.01064 AFIX 137 H36A 2 0.291178 1.058639 0.481408 11.00000 -1.50000 H36B 2 0.403223 0.921219 0.470182 11.00000 -1.50000 H36C 2 0.242952 0.892671 0.499402 11.00000 -1.50000 AFIX 0 N1 3 0.623129 0.580265 0.069721 11.00000 0.03809 0.02713 = 0.03509 -0.00255 0.00754 -0.00653 AFIX 43 H1 2 0.622081 0.636577 0.038032 11.00000 -1.20000 AFIX 0 N2 3 0.612984 0.639480 0.123081 11.00000 0.03026 0.03417 = 0.03464 -0.00643 0.00096 -0.00040 N3 3 0.399143 0.637260 0.430478 11.00000 0.02646 0.08429 = 0.03230 0.00347 -0.00581 0.00351 AFIX 43 H3A 2 0.354170 0.624334 0.463442 11.00000 -1.20000 AFIX 0 N4 3 0.319130 0.653953 0.380122 11.00000 0.03004 0.06094 = 0.03215 0.00051 -0.00580 0.00498 O1 4 0.768639 0.347499 0.101511 11.00000 0.03299 0.03791 = 0.06699 -0.00993 -0.00824 0.00313 O2 4 0.620832 0.366033 0.015942 11.00000 0.03841 0.02921 = 0.04224 -0.01015 0.00716 -0.00310 O3 4 0.631909 0.611378 0.478921 11.00000 0.03349 0.07961 = 0.03829 0.00088 -0.00966 0.00366 O4 4 0.619376 0.781195 0.392501 11.00000 0.03870 0.07159 = 0.05391 0.01042 -0.00862 -0.00420 SI1 5 0.904685 0.754776 0.098115 11.00000 0.02870 0.03861 = 0.04343 -0.00825 -0.00306 -0.00543 SI2 5 0.215952 0.946021 0.401685 11.00000 0.04699 0.07580 = 0.03781 0.00543 -0.00037 0.02291 S1 6 0.636943 0.397325 0.072881 11.00000 0.02862 0.02792 = 0.04438 -0.00613 0.00113 -0.00211 S2 6 0.580875 0.643798 0.422774 11.00000 0.02770 0.06981 = 0.03987 0.00545 -0.00678 0.00221 HKLF 4 REM 02SOT051 in P-1 REM R1 = 0.0985 for 5161 Fo > 4sig(Fo) and 0.1175 for all 6515 data REM 442 parameters refined using 18 restraints END WGHT 0.0949 7.2205 REM Highest difference peak 1.846, deepest hole -0.502, 1-sigma level 0.085 Q1 1 -0.0368 0.7365 0.4518 11.00000 0.05 1.85 Q2 1 0.0552 0.6389 0.3053 11.00000 0.05 1.11 Q3 1 0.4676 0.9532 0.0953 11.00000 0.05 0.70 Q4 1 0.7413 0.8947 0.2087 11.00000 0.05 0.65 Q5 1 0.2054 0.5874 0.3035 11.00000 0.05 0.58 Q6 1 0.1906 0.4798 0.3221 11.00000 0.05 0.55 Q7 1 0.3605 0.7839 0.1104 11.00000 0.05 0.52 Q8 1 0.6339 0.8856 0.0574 11.00000 0.05 0.39 Q9 1 0.5272 0.6000 0.0468 11.00000 0.05 0.38 Q10 1 0.1387 0.8250 0.3187 11.00000 0.05 0.35