TITL s93 in P2(1)/c CELL 0.71073 25.1337 25.3319 20.4549 90.000 111.540 90.000 ZERR 4.00 0.0061 0.0089 0.0089 0.000 0.014 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL MN UNIT 324 388 180 212 32 16 MERG 2 OMIT -3.00 55.00 OMIT -2 5 5 OMIT 8 0 0 OMIT -3 4 3 OMIT -8 0 6 OMIT 4 5 1 OMIT -3 4 5 OMIT 4 4 0 OMIT -5 3 4 OMIT -10 0 6 OMIT -4 4 4 OMIT -8 0 2 OMIT 2 5 4 OMIT -12 0 6 OMIT 5 4 1 OMIT 2 4 3 OMIT 3 11 2 OMIT 5 1 2 OMIT 4 4 2 OMIT -5 2 3 OMIT -6 0 2 OMIT 5 6 1 OMIT -2 0 4 OMIT -3 3 6 OMIT -1 6 5 OMIT -5 5 3 OMIT 0 3 5 DFIX 0.84 0.005 O201 H201 O201 H202 DANG 1.35 0.005 H201 H202 DFIX 0.84 0.005 O211 H211 O211 H212 DANG 1.35 0.005 H211 H212 SHEL 7 0.77 DELU 0.01 SIMU 0.01 SUMP 1.0 0.000001 1.0 6 1.0 7 1.0 8 FMAP 2 PLAN 10 SIZE 0.08 0.15 0.18 ACTA BOND $H BUMP 0.01000 L.S. 20 TEMP -153.00 WGHT 0.030900 41.757599 FVAR 0.18024 0.82120 0.73241 0.46126 0.59918 0.75357 0.13997 FVAR 0.10648 MN1 6 0.238008 0.661820 0.469277 11.00000 0.02801 0.01968 = 0.02718 -0.00027 0.01433 -0.00001 MN2 6 0.242428 0.483530 0.475961 11.00000 0.01897 0.01895 = 0.03481 0.00143 0.01298 0.00041 MN3 6 0.254828 0.302045 0.502285 11.00000 0.01782 0.01969 = 0.02601 0.00155 0.00483 0.00001 MN4 6 0.263647 0.123356 0.508763 11.00000 0.02783 0.01979 = 0.02478 0.00061 0.00708 -0.00018 MOLE 1 C1 1 0.165573 0.752943 0.366913 11.00000 0.04279 0.03251 = 0.03039 0.00201 0.01554 -0.00170 AFIX 43 H1 2 0.188023 0.743464 0.340151 11.00000 -1.20000 AFIX 0 C2 1 0.129206 0.795580 0.345217 11.00000 0.04707 0.03186 = 0.03348 0.01085 0.01045 0.00063 AFIX 43 H2 2 0.126292 0.814622 0.304030 11.00000 -1.20000 AFIX 0 C3 1 0.097544 0.809886 0.383930 11.00000 0.03343 0.03148 = 0.04487 0.00983 0.00887 0.00554 AFIX 43 H3 2 0.072307 0.839209 0.370044 11.00000 -1.20000 AFIX 0 C4 1 0.102345 0.781415 0.443725 11.00000 0.03126 0.02590 = 0.03930 0.00324 0.01204 0.00494 AFIX 43 H4 2 0.080946 0.791116 0.471682 11.00000 -1.20000 AFIX 0 C5 1 0.139143 0.738392 0.461827 11.00000 0.02519 0.01996 = 0.02770 -0.00219 0.00673 -0.00203 C6 1 0.146510 0.704696 0.523778 11.00000 0.02349 0.02083 = 0.02677 -0.00136 0.00952 0.00011 C7 1 0.116191 0.711353 0.568102 11.00000 0.02600 0.02572 = 0.02912 -0.00088 0.01036 0.00260 AFIX 43 H7 2 0.090410 0.740046 0.561572 11.00000 -1.20000 AFIX 0 C8 1 0.124274 0.675546 0.621625 11.00000 0.02968 0.03252 = 0.02895 0.00020 0.01476 0.00370 AFIX 43 H8 2 0.104062 0.679511 0.652497 11.00000 -1.20000 AFIX 0 C9 1 0.162058 0.633546 0.630488 11.00000 0.02758 0.02625 = 0.02606 0.00025 0.01126 0.00221 AFIX 43 H9 2 0.167446 0.608052 0.666420 11.00000 -1.20000 AFIX 0 C10 1 0.191255 0.630219 0.585562 11.00000 0.02179 0.02108 = 0.02437 -0.00161 0.00567 -0.00144 C11 1 0.232759 0.587488 0.587990 11.00000 0.02381 0.02262 = 0.02351 -0.00086 0.00739 0.00056 C12 1 0.341786 0.564490 0.532045 11.00000 0.02187 0.02255 = 0.02752 0.00355 0.00875 0.00114 C13 1 0.362619 0.526233 0.491293 11.00000 0.02200 0.02062 = 0.02958 0.00331 0.00991 0.00117 C14 1 0.410984 0.533117 0.475118 11.00000 0.02359 0.02825 = 0.04240 -0.00414 0.01533 -0.00593 AFIX 43 H14 2 0.435449 0.562606 0.492591 11.00000 -1.20000 AFIX 0 C15 1 0.422783 0.495883 0.432784 11.00000 0.02828 0.03706 = 0.04773 -0.00257 0.02361 -0.00412 AFIX 43 H15 2 0.454773 0.500480 0.419147 11.00000 -1.20000 AFIX 0 C16 1 0.388157 0.452079 0.410339 11.00000 0.02561 0.03194 = 0.03572 -0.00378 0.01578 0.00038 AFIX 43 H16 2 0.396239 0.425796 0.382169 11.00000 -1.20000 AFIX 0 C17 1 0.341586 0.447706 0.430061 11.00000 0.02110 0.02186 = 0.02486 0.00139 0.00883 0.00287 C18 1 0.301887 0.402099 0.412715 11.00000 0.02228 0.02438 = 0.02412 0.00141 0.00937 0.00197 C19 1 0.165644 0.370365 0.387154 11.00000 0.02192 0.01899 = 0.02054 -0.00182 0.00817 0.00026 C20 1 0.130431 0.330791 0.406152 11.00000 0.02357 0.01818 = 0.02417 0.00040 0.00769 -0.00185 C21 1 0.071305 0.331877 0.381587 11.00000 0.01998 0.02535 = 0.03773 0.00743 0.00350 0.00117 AFIX 43 H21 2 0.050402 0.356740 0.346894 11.00000 -1.20000 AFIX 0 C22 1 0.043488 0.296342 0.408327 11.00000 0.02157 0.02625 = 0.05188 0.01126 0.01074 0.00131 AFIX 43 H22 2 0.002990 0.297284 0.393693 11.00000 -1.20000 AFIX 0 C23 1 0.074744 0.258988 0.456867 11.00000 0.02501 0.02497 = 0.04431 0.00800 0.01480 -0.00103 AFIX 43 H23 2 0.056360 0.234016 0.476124 11.00000 -1.20000 AFIX 0 C24 1 0.133243 0.259347 0.476151 11.00000 0.02245 0.01948 = 0.02902 0.00153 0.00864 0.00138 C25 1 0.171495 0.220272 0.524888 11.00000 0.02469 0.01965 = 0.02048 0.00122 0.01100 -0.00018 C26 1 0.302455 0.195618 0.640948 11.00000 0.02473 0.02532 = 0.02301 0.00323 0.00838 -0.00142 C27 1 0.344692 0.151571 0.661034 11.00000 0.02479 0.02819 = 0.02603 0.00551 0.00910 0.00136 C28 1 0.386723 0.145541 0.727054 11.00000 0.03016 0.03903 = 0.02858 0.00342 0.00502 0.00360 AFIX 43 H28 2 0.390290 0.169854 0.763789 11.00000 -1.20000 AFIX 0 C29 1 0.423356 0.102934 0.737755 11.00000 0.02994 0.05078 = 0.03673 0.01050 0.00322 0.00651 AFIX 43 H29 2 0.452063 0.097261 0.782818 11.00000 -1.20000 AFIX 0 C30 1 0.418555 0.068642 0.683583 11.00000 0.03382 0.03870 = 0.04071 0.01052 0.01078 0.00788 AFIX 43 H30 2 0.444069 0.039701 0.690398 11.00000 -1.20000 AFIX 0 C31 1 0.375587 0.077490 0.619009 11.00000 0.02780 0.02835 = 0.03874 0.00910 0.01351 0.00339 C32 1 0.367474 0.045601 0.555518 11.00000 0.03307 0.02357 = 0.04349 0.00415 0.01860 0.00148 C33 1 0.403025 0.003543 0.554707 11.00000 0.04653 0.03442 = 0.06003 0.00620 0.02438 0.01277 AFIX 43 H33 2 0.434064 -0.006114 0.596196 11.00000 -1.20000 AFIX 0 C34 1 0.392620 -0.023852 0.493035 11.00000 0.06028 0.03506 = 0.07617 -0.00277 0.03389 0.01349 AFIX 43 H34 2 0.416546 -0.052488 0.491516 11.00000 -1.20000 AFIX 0 C35 1 0.347551 -0.009431 0.434081 11.00000 0.05655 0.03715 = 0.06014 -0.01312 0.03318 0.00120 AFIX 43 H35 2 0.339364 -0.028096 0.391207 11.00000 -1.20000 AFIX 0 C36 1 0.314459 0.032421 0.438036 11.00000 0.04662 0.03001 = 0.04538 -0.00357 0.02290 -0.00242 AFIX 43 H36 2 0.283402 0.042533 0.396818 11.00000 -1.20000 AFIX 0 N1 3 0.170720 0.724408 0.423628 11.00000 0.03332 0.02062 = 0.02627 0.00059 0.01120 -0.00030 N2 3 0.183601 0.665278 0.533617 11.00000 0.02156 0.02217 = 0.02625 -0.00218 0.00883 -0.00056 N3 3 0.232722 0.543807 0.623123 11.00000 0.03111 0.02787 = 0.03905 0.00875 0.02175 0.00897 AFIX 93 H3A 2 0.256328 0.517932 0.623968 11.00000 -1.20000 H3B 2 0.209092 0.540552 0.645707 11.00000 -1.20000 AFIX 0 N4 3 0.265454 0.597372 0.552420 11.00000 0.02387 0.02101 = 0.02851 -0.00040 0.01054 0.00298 N5 3 0.293036 0.552806 0.537792 11.00000 0.02241 0.02010 = 0.02932 0.00018 0.01177 0.00270 N6 3 0.370620 0.609050 0.555318 11.00000 0.02409 0.02484 = 0.03866 -0.00261 0.01466 -0.00213 AFIX 93 H6A 2 0.357002 0.632984 0.576193 11.00000 -1.20000 H6B 2 0.403297 0.614567 0.549826 11.00000 -1.20000 AFIX 0 N7 3 0.328576 0.484374 0.468376 11.00000 0.01925 0.01965 = 0.02872 0.00137 0.00936 0.00046 N8 3 0.319466 0.355615 0.398074 11.00000 0.02532 0.02511 = 0.04102 -0.00747 0.01547 -0.00219 AFIX 93 H8A 2 0.296675 0.328015 0.389820 11.00000 -1.20000 H8B 2 0.353888 0.352455 0.396640 11.00000 -1.20000 AFIX 0 N9 3 0.251605 0.410828 0.416086 11.00000 0.01854 0.02020 = 0.02637 0.00138 0.00771 -0.00118 N10 3 0.220895 0.364664 0.417132 11.00000 0.02067 0.01906 = 0.02643 0.00169 0.00993 -0.00039 N11 3 0.140020 0.410974 0.345654 11.00000 0.01969 0.02358 = 0.02861 0.00614 0.00845 0.00020 AFIX 93 H11A 2 0.160748 0.436101 0.337081 11.00000 -1.20000 H11B 2 0.102448 0.412541 0.326948 11.00000 -1.20000 AFIX 0 N12 3 0.160495 0.294904 0.452151 11.00000 0.02068 0.01942 = 0.02419 0.00028 0.00870 -0.00059 N13 3 0.149636 0.173634 0.532663 11.00000 0.02138 0.02483 = 0.02968 0.00681 0.00837 -0.00167 AFIX 93 H13A 2 0.172055 0.149080 0.559198 11.00000 -1.20000 H13B 2 0.112829 0.167487 0.511246 11.00000 -1.20000 AFIX 0 N14 3 0.225375 0.233244 0.554344 11.00000 0.02261 0.02111 = 0.02618 0.00314 0.00988 0.00117 N15 3 0.260132 0.188378 0.581551 11.00000 0.02249 0.02090 = 0.02571 0.00335 0.00883 0.00241 N16 3 0.310779 0.237617 0.681797 11.00000 0.03496 0.03180 = 0.02874 -0.00427 0.00184 0.00573 AFIX 93 H16A 2 0.286361 0.264035 0.669520 11.00000 -1.20000 H16B 2 0.340743 0.239173 0.721283 11.00000 -1.20000 AFIX 0 N17 3 0.339153 0.117804 0.609216 11.00000 0.02714 0.02086 = 0.02863 0.00397 0.00966 0.00044 N18 3 0.323711 0.059791 0.497124 11.00000 0.03741 0.02260 = 0.03880 0.00063 0.01878 -0.00030 MOLE 2 C41 1 0.297800 0.763430 0.560700 11.00000 0.03776 0.03332 = 0.03528 -0.00681 0.01455 -0.00255 AFIX 43 H41 2 0.272869 0.755253 0.584702 11.00000 -1.20000 AFIX 0 C42 1 0.330147 0.808589 0.579666 11.00000 0.04538 0.03334 = 0.04674 -0.01563 0.01833 -0.00356 AFIX 43 H42 2 0.327492 0.831138 0.615454 11.00000 -1.20000 AFIX 0 C43 1 0.366609 0.820105 0.545022 11.00000 0.04700 0.03463 = 0.04484 -0.01369 0.01428 -0.01514 AFIX 43 H43 2 0.390081 0.850695 0.557083 11.00000 -1.20000 AFIX 0 C44 1 0.368623 0.786661 0.492582 11.00000 0.03873 0.03575 = 0.04343 -0.00716 0.01729 -0.01048 AFIX 43 H44 2 0.393103 0.794301 0.467784 11.00000 -1.20000 AFIX 0 C45 1 0.334762 0.742115 0.476621 11.00000 0.02739 0.02633 = 0.02847 -0.00058 0.00988 -0.00010 C46 1 0.333916 0.704580 0.420889 11.00000 0.02878 0.02328 = 0.02792 0.00169 0.01056 0.00007 C47 1 0.371316 0.707054 0.385091 11.00000 0.03370 0.03305 = 0.03911 -0.00351 0.01911 -0.01064 AFIX 43 H47 2 0.399451 0.734035 0.395219 11.00000 -1.20000 AFIX 0 C48 1 0.366732 0.669766 0.334914 11.00000 0.04144 0.03615 = 0.04506 -0.00396 0.02773 -0.00688 AFIX 43 H48 2 0.391729 0.670915 0.309601 11.00000 -1.20000 AFIX 0 C49 1 0.325943 0.630445 0.320859 11.00000 0.03829 0.03094 = 0.03428 -0.00509 0.02069 -0.00461 AFIX 43 H49 2 0.322306 0.604598 0.285825 11.00000 -1.20000 AFIX 0 C50 1 0.290772 0.629651 0.358806 11.00000 0.02582 0.02263 = 0.02504 0.00024 0.00930 -0.00104 C51 1 0.248540 0.587248 0.354272 11.00000 0.02602 0.02245 = 0.02235 -0.00052 0.00963 -0.00006 C52 1 0.139684 0.557022 0.404350 11.00000 0.02568 0.02263 = 0.02293 -0.00134 0.00808 -0.00018 C53 1 0.115421 0.515206 0.435593 11.00000 0.02419 0.02001 = 0.02523 -0.00191 0.01074 0.00211 C54 1 0.058141 0.508079 0.422006 11.00000 0.02344 0.02621 = 0.02956 0.00066 0.00972 0.00495 AFIX 43 H54 2 0.030142 0.529687 0.388957 11.00000 -1.20000 AFIX 0 C55 1 0.042583 0.468627 0.457803 11.00000 0.02221 0.02806 = 0.03778 -0.00012 0.01280 0.00044 AFIX 43 H55 2 0.003271 0.462814 0.449360 11.00000 -1.20000 AFIX 0 C56 1 0.083442 0.437541 0.505687 11.00000 0.02161 0.02997 = 0.03281 0.00237 0.01360 0.00107 AFIX 43 H56 2 0.073063 0.411554 0.532318 11.00000 -1.20000 AFIX 0 C57 1 0.140365 0.445263 0.513972 11.00000 0.02171 0.02188 = 0.02461 -0.00076 0.01027 0.00113 C58 1 0.187884 0.410264 0.556157 11.00000 0.02174 0.02107 = 0.02601 -0.00027 0.01125 0.00003 C59 1 0.329722 0.389545 0.599627 11.00000 0.02388 0.02351 = 0.02308 0.00276 0.00893 0.00099 C60 1 0.370416 0.345941 0.604162 11.00000 0.01996 0.02415 = 0.02445 0.00337 0.00790 0.00069 C61 1 0.426696 0.345267 0.651241 11.00000 0.02324 0.03336 = 0.03337 -0.00259 0.00653 0.00064 AFIX 43 H61 2 0.440844 0.371796 0.686192 11.00000 -1.20000 AFIX 0 C62 1 0.461242 0.304819 0.645477 11.00000 0.02186 0.03949 = 0.04777 -0.00146 0.00612 0.00487 AFIX 43 H62 2 0.500251 0.303797 0.676022 11.00000 -1.20000 AFIX 0 C63 1 0.439948 0.266072 0.596186 11.00000 0.02493 0.03232 = 0.04411 0.00223 0.01237 0.00858 AFIX 43 H63 2 0.463948 0.238714 0.590994 11.00000 -1.20000 AFIX 0 C64 1 0.382458 0.267780 0.554037 11.00000 0.02332 0.02473 = 0.02880 0.00283 0.01202 0.00103 C65 1 0.351901 0.226535 0.502642 11.00000 0.03003 0.02080 = 0.03500 0.00452 0.01973 0.00315 C66 1 0.229262 0.192632 0.374763 11.00000 0.03986 0.02404 = 0.02348 -0.00309 0.01322 -0.00201 C67 1 0.187571 0.148752 0.353756 11.00000 0.03770 0.02178 = 0.02674 -0.00150 0.01185 0.00002 C68 1 0.148216 0.140801 0.286335 11.00000 0.04622 0.02976 = 0.02599 -0.00099 0.00611 -0.00009 AFIX 43 H68 2 0.146935 0.163400 0.248722 11.00000 -1.20000 AFIX 0 C69 1 0.110837 0.098752 0.275763 11.00000 0.04057 0.03087 = 0.02884 -0.00588 0.00265 0.00086 AFIX 43 H69 2 0.083771 0.091942 0.229953 11.00000 -1.20000 AFIX 0 C70 1 0.112328 0.066771 0.330513 11.00000 0.03273 0.02799 = 0.03130 -0.00740 0.00613 -0.00382 AFIX 43 H70 2 0.086147 0.038360 0.323555 11.00000 -1.20000 AFIX 0 C71 1 0.153342 0.077214 0.396517 11.00000 0.02767 0.02212 = 0.03231 -0.00437 0.01118 0.00139 C72 1 0.160572 0.045082 0.460123 11.00000 0.03219 0.02229 = 0.03250 -0.00520 0.01475 0.00045 C73 1 0.121797 0.006655 0.461191 11.00000 0.03987 0.03384 = 0.03971 -0.00762 0.01704 -0.01043 AFIX 43 H73 2 0.088826 -0.000255 0.420554 11.00000 -1.20000 AFIX 0 C74 1 0.131941 -0.021619 0.522712 11.00000 0.05323 0.03858 = 0.04935 -0.00548 0.02712 -0.01683 AFIX 43 H74 2 0.105670 -0.047848 0.525016 11.00000 -1.20000 AFIX 0 C75 1 0.180356 -0.011221 0.580124 11.00000 0.05806 0.03197 = 0.03803 0.00324 0.02273 -0.00458 AFIX 43 H75 2 0.188468 -0.030441 0.622571 11.00000 -1.20000 AFIX 0 C76 1 0.217080 0.027700 0.575071 11.00000 0.04703 0.02784 = 0.03046 0.00060 0.01334 -0.00180 AFIX 43 H76 2 0.250688 0.034656 0.614878 11.00000 -1.20000 AFIX 0 N41 3 0.299286 0.730477 0.510770 11.00000 0.02895 0.02602 = 0.03240 -0.00315 0.01200 -0.00064 N42 3 0.294666 0.666239 0.407662 11.00000 0.02613 0.02033 = 0.02533 0.00217 0.01055 0.00031 N43 3 0.247048 0.544608 0.315928 11.00000 0.03760 0.02486 = 0.03830 -0.00785 0.02163 -0.00727 AFIX 93 H43A 2 0.223913 0.518354 0.315213 11.00000 -1.20000 H43B 2 0.269195 0.542591 0.291222 11.00000 -1.20000 AFIX 0 N44 3 0.217814 0.594494 0.392710 11.00000 0.02639 0.01803 = 0.02698 0.00151 0.01166 -0.00282 N45 3 0.190650 0.548111 0.403677 11.00000 0.02564 0.01909 = 0.02649 -0.00027 0.01089 -0.00395 N46 3 0.109472 0.600982 0.381799 11.00000 0.02730 0.02213 = 0.03495 0.00494 0.01179 0.00296 AFIX 93 H46A 2 0.123689 0.626960 0.364722 11.00000 -1.20000 H46B 2 0.075285 0.604063 0.383970 11.00000 -1.20000 AFIX 0 N47 3 0.155699 0.483331 0.479574 11.00000 0.02208 0.02122 = 0.02403 -0.00156 0.01149 -0.00010 N48 3 0.176622 0.368759 0.589191 11.00000 0.02126 0.02764 = 0.03263 0.00654 0.01201 0.00320 AFIX 93 H48A 2 0.203840 0.345960 0.610737 11.00000 -1.20000 H48B 2 0.141980 0.364203 0.589419 11.00000 -1.20000 AFIX 0 N49 3 0.237972 0.420124 0.553134 11.00000 0.02161 0.02220 = 0.02607 -0.00066 0.00924 0.00242 N50 3 0.275561 0.377025 0.573443 11.00000 0.02047 0.02289 = 0.02480 0.00052 0.00842 0.00206 N51 3 0.351564 0.437423 0.618914 11.00000 0.02253 0.02393 = 0.03608 -0.00247 0.00710 0.00043 AFIX 93 H51A 2 0.328692 0.464602 0.614473 11.00000 -1.20000 H51B 2 0.388887 0.441922 0.636116 11.00000 -1.20000 AFIX 0 N52 3 0.348586 0.307268 0.558662 11.00000 0.01864 0.02351 = 0.02587 0.00210 0.00942 -0.00012 N53 3 0.378791 0.181225 0.500074 11.00000 0.03756 0.02539 = 0.05110 -0.00264 0.02124 0.00560 AFIX 93 H53A 2 0.360073 0.155601 0.471980 11.00000 -1.20000 H53B 2 0.415131 0.177155 0.526486 11.00000 -1.20000 AFIX 0 N54 3 0.298198 0.235515 0.465162 11.00000 0.02937 0.02201 = 0.02832 -0.00113 0.01398 -0.00270 N55 3 0.267637 0.189048 0.437212 11.00000 0.03257 0.02110 = 0.02787 -0.00244 0.01492 -0.00334 N56 3 0.224485 0.233068 0.331520 11.00000 0.07466 0.02837 = 0.02678 0.00405 0.00856 -0.01097 AFIX 93 H56A 2 0.248492 0.259744 0.344935 11.00000 -1.20000 H56B 2 0.197318 0.233153 0.289486 11.00000 -1.20000 AFIX 0 N57 3 0.190228 0.116975 0.406824 11.00000 0.03215 0.02169 = 0.02266 -0.00334 0.00896 -0.00070 N58 3 0.207559 0.056000 0.516868 11.00000 0.03276 0.02282 = 0.02730 0.00010 0.01182 0.00077 MOLE 3 SAME 0.01 O4 O3 O2 O1 CL1 O1 4 -0.016418 0.931308 0.227211 11.00000 0.02387 0.04346 = 0.05175 -0.02002 0.01457 -0.00661 O2 4 0.056054 0.881407 0.212854 11.00000 0.03862 0.03999 = 0.05222 -0.01764 0.01312 0.00656 O3 4 0.075046 0.931993 0.314073 11.00000 0.04001 0.03474 = 0.02702 -0.00148 0.00526 -0.00387 O4 4 0.058406 0.973997 0.207223 11.00000 0.04259 0.04311 = 0.03603 0.00647 0.01121 -0.00891 CL1 5 0.043828 0.929413 0.240447 11.00000 0.02357 0.02676 = 0.02912 -0.00490 0.00798 -0.00191 MOLE 4 SAME O1 > CL1 O11 4 0.014577 0.604145 -0.030358 11.00000 0.10105 0.10819 = 0.04884 -0.03329 -0.00694 0.04998 O12 4 -0.043761 0.617853 0.035846 11.00000 0.03022 0.04594 = 0.13336 0.03256 0.01949 0.00249 O13 4 0.023429 0.679345 0.035146 11.00000 0.05652 0.02959 = 0.10681 0.01171 0.05209 0.00573 O14 4 0.053288 0.598817 0.091019 11.00000 0.03329 0.05580 = 0.04563 0.02002 0.01313 0.01114 CL11 5 0.011686 0.624190 0.032565 11.00000 0.03123 0.02838 = 0.04036 0.00039 0.00810 0.00632 MOLE 5 SAME O1 > CL1 O21 4 0.211766 0.350348 0.265155 11.00000 0.04007 0.02724 = 0.03748 0.00127 0.01529 -0.00366 O22 4 0.178620 0.390651 0.154458 11.00000 0.06679 0.04155 = 0.02398 -0.00743 0.01404 -0.00865 O23 4 0.274419 0.399881 0.228974 11.00000 0.04057 0.04344 = 0.07764 0.00892 0.03429 0.00080 O24 4 0.202024 0.442456 0.254352 11.00000 0.05072 0.02666 = 0.03656 -0.00784 0.02587 -0.00461 CL21 5 0.217149 0.395537 0.226352 11.00000 0.03172 0.02528 = 0.02866 -0.00430 0.01392 -0.00353 MOLE 6 PART 1 SAME O1 > CL1 O31 4 -0.018698 0.124396 0.047115 21.00000 0.03392 0.03672 = 0.07812 -0.01676 0.01139 -0.00811 O32 4 0.073032 0.151151 0.120508 21.00000 0.02497 0.05211 = 0.03434 0.00009 0.00951 0.00418 O33 4 -0.007009 0.177133 0.144174 21.00000 0.04777 0.11663 = 0.04617 -0.00706 0.03078 0.01173 O34 4 0.008039 0.212344 0.049246 21.00000 0.05145 0.04695 = 0.07059 0.02710 0.01450 -0.00456 CL31 5 0.014027 0.166078 0.089907 21.00000 0.02349 0.02480 = 0.02751 0.00064 0.01128 -0.00006 PART 2 SAME O1 > CL1 O36 4 -0.001711 0.215543 0.086037 -21.00000 0.04740 0.04862 = 0.06625 -0.00091 -0.00028 0.01613 O37 4 -0.001440 0.134377 0.137101 -21.00000 0.03341 0.08704 = 0.03829 0.01928 0.01035 -0.02755 O38 4 -0.008905 0.139104 0.020134 -21.00000 0.02320 0.05611 = 0.03286 0.00130 0.01337 0.00616 O39 4 0.076083 0.162463 0.107835 -21.00000 0.02649 0.04404 = 0.03195 -0.00276 0.01828 -0.00412 CL36 5 0.014907 0.162146 0.087646 -21.00000 0.02802 0.04250 = 0.03716 0.00382 0.01784 0.00417 MOLE 7 PART 0 SAME O1 > CL1 O41 4 0.354092 0.129333 0.252954 11.00000 0.03518 0.05785 = 0.04162 -0.00563 0.01763 -0.00158 O42 4 0.275973 0.071977 0.225007 11.00000 0.05213 0.03167 = 0.06974 0.00254 0.02193 -0.00314 O43 4 0.306093 0.119552 0.330883 11.00000 0.05526 0.06564 = 0.03659 0.01746 0.02356 0.00802 O44 4 0.262018 0.163865 0.223919 11.00000 0.04090 0.03081 = 0.03443 -0.00079 0.01037 0.00068 CL41 5 0.299521 0.120835 0.258496 11.00000 0.03421 0.03590 = 0.03402 0.00245 0.01267 0.00150 MOLE 8 PART 1 SAME O1 > CL1 O51 4 0.480666 0.933995 0.700560 31.00000 0.03170 0.07473 = 0.08236 0.02325 0.02397 -0.00273 O52 4 0.435634 0.856445 0.716004 31.00000 0.06279 0.04435 = 0.05815 0.00461 0.00164 0.00140 O53 4 0.439831 0.930560 0.785210 31.00000 0.05839 0.12879 = 0.05267 -0.03643 0.01958 -0.01538 O54 4 0.381100 0.931352 0.667630 31.00000 0.03472 0.05716 = 0.05750 0.01794 0.00735 0.01062 CL51 5 0.434152 0.911997 0.715795 31.00000 0.02681 0.03684 = 0.04177 0.00235 0.01027 0.00044 PART 2 SAME O1 > CL1 O56 4 0.463988 0.909143 0.655536 -31.00000 0.04773 0.06684 = 0.06853 0.01294 0.01774 -0.00925 O57 4 0.465901 0.955071 0.758596 -31.00000 0.06134 0.06984 = 0.06462 0.00205 -0.00186 -0.01894 O58 4 0.447316 0.864439 0.744692 -31.00000 0.05422 0.06021 = 0.06809 0.02861 0.00712 -0.00556 O59 4 0.380459 0.922201 0.676488 -31.00000 0.03906 0.05172 = 0.05692 -0.00134 0.00385 0.00028 CL56 5 0.441081 0.913870 0.710141 -31.00000 0.04871 0.05662 = 0.06197 0.01149 0.00625 0.00202 MOLE 9 PART 0 SAME O1 > CL1 O61 4 0.431474 0.324403 0.405754 11.00000 0.02597 0.05827 = 0.11419 -0.03412 0.01637 -0.00355 O62 4 0.522922 0.293629 0.466944 11.00000 0.09774 0.08808 = 0.09220 -0.01129 -0.00757 0.04919 O63 4 0.485078 0.361745 0.514033 11.00000 0.15670 0.06225 = 0.04965 -0.01246 0.05491 -0.00798 O64 4 0.507135 0.376257 0.416485 11.00000 0.05658 0.09345 = 0.06648 -0.00560 0.02679 -0.02710 CL61 5 0.486504 0.336841 0.453570 11.00000 0.03501 0.04338 = 0.04123 -0.00615 0.01144 0.00261 MOLE 10 PART 1 SAME O1 > CL1 O71 4 0.551497 0.187047 0.611956 41.00000 0.05170 0.05404 = 0.12768 -0.00213 0.03583 -0.01328 O72 4 0.573831 0.100977 0.637134 41.00000 0.05990 0.09569 = 0.10252 0.03757 0.01732 0.03725 O73 4 0.478465 0.132471 0.600447 41.00000 0.02954 0.05744 = 0.14263 0.04040 0.03442 0.00637 O74 4 0.527203 0.124208 0.523435 41.00000 0.12764 0.12574 = 0.08554 0.00077 0.03701 0.02475 CL71 5 0.532259 0.133480 0.595415 41.00000 0.03882 0.02334 = 0.06592 0.00277 0.02581 0.00769 PART 2 SAME O1 > CL1 O76 4 0.523371 0.179791 0.566578 -41.00000 0.09277 0.05731 = 0.08865 0.02032 0.01904 0.02822 O77 4 0.537179 0.127918 0.672528 -41.00000 0.11568 0.11003 = 0.08381 0.00336 0.05840 -0.01578 O78 4 0.495989 0.091571 0.554748 -41.00000 0.09271 0.10135 = 0.13790 -0.01882 0.02116 -0.04124 O79 4 0.585494 0.115963 0.598363 -41.00000 0.06933 0.07847 = 0.10185 0.01499 0.04138 0.02804 CL76 5 0.531025 0.128912 0.601571 -41.00000 0.03884 0.05617 = 0.06575 0.02040 0.02234 0.00435 MOLE 11 PART 0 SAME C101 N101 O102 O101 C101 1 0.217503 0.906838 0.428555 11.00000 0.06934 0.06796 = 0.07456 -0.01092 0.01572 -0.00155 AFIX 137 H10A 2 0.237850 0.933104 0.464125 11.00000 -1.50000 H10B 2 0.240349 0.874470 0.436267 11.00000 -1.50000 H10C 2 0.180509 0.898950 0.432171 11.00000 -1.50000 AFIX 0 N101 3 0.208221 0.927779 0.358352 11.00000 0.04570 0.05477 = 0.07716 -0.01794 0.02783 -0.00629 O101 4 0.202917 0.974881 0.350186 11.00000 0.06023 0.05096 = 0.08707 -0.01910 0.02357 -0.00242 O102 4 0.204848 0.896161 0.312321 11.00000 0.09735 0.06574 = 0.09980 -0.02841 0.06176 -0.00780 MOLE 12 SAME C101 > O102 C111 1 0.466956 0.787737 0.207565 11.00000 0.05950 0.21517 = 0.11037 0.07267 0.04729 0.02888 AFIX 137 H11C 2 0.466047 0.804160 0.163789 11.00000 -1.50000 H11D 2 0.479396 0.750940 0.209107 11.00000 -1.50000 H11E 2 0.493754 0.806985 0.247745 11.00000 -1.50000 AFIX 0 N111 3 0.410249 0.789401 0.210604 11.00000 0.04537 0.05212 = 0.05027 0.01129 0.02009 0.00076 O111 4 0.373688 0.815655 0.168908 11.00000 0.05261 0.05724 = 0.05909 0.02200 0.01798 0.00448 O112 4 0.402756 0.760548 0.253458 11.00000 0.08530 0.06090 = 0.08505 0.03998 0.03927 0.00856 MOLE 13 SAME C101 > O102 C121 1 0.300440 0.836561 0.265752 11.00000 0.04942 0.08905 = 0.07285 -0.02120 0.02084 0.00572 AFIX 137 H12A 2 0.276686 0.863249 0.276622 11.00000 -1.50000 H12B 2 0.310208 0.848561 0.226000 11.00000 -1.50000 H12C 2 0.335588 0.831198 0.306857 11.00000 -1.50000 AFIX 0 N121 3 0.268438 0.786169 0.247268 11.00000 0.03825 0.07547 = 0.04529 0.02137 0.01896 0.01666 O121 4 0.254866 0.770034 0.187520 11.00000 0.06079 0.08779 = 0.05222 -0.00026 0.01926 -0.00405 O122 4 0.257393 0.764000 0.292420 11.00000 0.07521 0.14404 = 0.07550 0.05375 0.04075 0.01925 MOLE 14 SAME C101 > O102 C131 1 0.177142 0.656954 0.170357 11.00000 0.04677 0.05378 = 0.06628 -0.00379 0.01095 -0.00226 AFIX 137 H13C 2 0.200525 0.678726 0.210133 11.00000 -1.50000 H13D 2 0.166245 0.624314 0.187941 11.00000 -1.50000 H13E 2 0.142620 0.676479 0.142376 11.00000 -1.50000 AFIX 0 N131 3 0.210044 0.644032 0.126495 11.00000 0.04021 0.05143 = 0.05985 0.01697 0.00815 -0.00598 O131 4 0.253923 0.619403 0.153193 11.00000 0.05337 0.07811 = 0.06971 0.02573 0.01595 0.01411 O132 4 0.191456 0.658681 0.065693 11.00000 0.06792 0.10765 = 0.06095 0.03694 0.01194 0.00426 MOLE 15 SAME C101 > O102 C141 1 0.007732 0.673811 0.207273 11.00000 0.06956 0.04689 = 0.05705 0.00439 0.03401 -0.00674 AFIX 137 H14A 2 0.009301 0.636278 0.219449 11.00000 -1.50000 H14B 2 -0.016226 0.678504 0.157582 11.00000 -1.50000 H14C 2 -0.008603 0.693798 0.236430 11.00000 -1.50000 AFIX 0 N141 3 0.065569 0.693010 0.219755 11.00000 0.06776 0.03771 = 0.03584 0.00133 0.02013 -0.01071 O141 4 0.071514 0.732926 0.190184 11.00000 0.08336 0.04774 = 0.06003 0.02023 0.01895 -0.01288 O142 4 0.106210 0.667957 0.259374 11.00000 0.07025 0.04869 = 0.03833 0.01091 0.01578 -0.00240 MOLE 16 SAME C101 > O102 C151 1 0.053190 0.480180 0.148241 11.00000 0.04936 0.03531 = 0.03580 -0.00336 0.01814 -0.00081 AFIX 137 H15A 2 0.039008 0.498603 0.102958 11.00000 -1.50000 H15B 2 0.025532 0.453133 0.148963 11.00000 -1.50000 H15C 2 0.089946 0.463427 0.154816 11.00000 -1.50000 AFIX 0 N151 3 0.060837 0.518357 0.205393 11.00000 0.03674 0.03582 = 0.03608 0.00127 0.01066 0.00580 O151 4 0.108235 0.524296 0.248377 11.00000 0.04372 0.10191 = 0.07567 -0.04623 -0.01041 0.02136 O152 4 0.019288 0.541348 0.206761 11.00000 0.04459 0.03419 = 0.06818 0.01052 0.03228 0.01069 MOLE 17 SAME C101 > O102 C161 1 0.064045 0.318431 0.150987 11.00000 0.04948 0.05112 = 0.05456 0.00879 0.00916 -0.00536 AFIX 137 H16C 2 0.087771 0.344664 0.139227 11.00000 -1.50000 H16D 2 0.040593 0.336018 0.173611 11.00000 -1.50000 H16E 2 0.039110 0.300874 0.107951 11.00000 -1.50000 AFIX 0 N161 3 0.101256 0.278804 0.199529 11.00000 0.05137 0.03894 = 0.04408 -0.00251 0.00641 -0.01441 O161 4 0.093978 0.269334 0.253685 11.00000 0.09371 0.07473 = 0.04750 0.00868 0.02562 -0.00865 O162 4 0.137729 0.257636 0.182726 11.00000 0.05938 0.04345 = 0.05255 -0.00644 0.00973 -0.00776 MOLE 18 SAME C101 > O102 C171 1 0.454818 0.176316 0.386630 11.00000 0.04853 0.07436 = 0.04115 0.00982 0.00137 0.01203 AFIX 137 H17A 2 0.477633 0.193510 0.431011 11.00000 -1.50000 H17B 2 0.480180 0.163412 0.363434 11.00000 -1.50000 H17C 2 0.433778 0.146565 0.396103 11.00000 -1.50000 AFIX 0 N171 3 0.413540 0.215042 0.339999 11.00000 0.04470 0.04494 = 0.03780 -0.00113 0.00643 -0.00213 O171 4 0.424543 0.234136 0.291496 11.00000 0.05395 0.05489 = 0.04204 0.00711 0.01136 -0.00314 O172 4 0.370855 0.226557 0.351810 11.00000 0.04174 0.06186 = 0.05635 -0.01260 0.01484 -0.00094 MOLE 19 PART 1 SAME C101 > O102 C181 1 0.412995 0.495494 0.788404 51.00000 0.05521 0.06789 = 0.05462 -0.00691 0.01630 -0.00743 AFIX 137 H18A 2 0.432822 0.464074 0.780984 51.00000 -1.50000 H18B 2 0.375113 0.485468 0.787642 51.00000 -1.50000 H18C 2 0.435285 0.511276 0.834018 51.00000 -1.50000 AFIX 0 N181 3 0.406647 0.533973 0.732284 51.00000 0.03402 0.04707 = 0.05622 -0.00737 0.00650 -0.00323 O181 4 0.359659 0.552036 0.700863 51.00000 0.04171 0.07253 = 0.07517 -0.00619 0.00614 0.00686 O182 4 0.448634 0.545224 0.719405 51.00000 0.04894 0.10653 = 0.11837 0.04002 0.02872 -0.00254 PART 2 SAME C101 > O102 C183 1 0.410238 0.497064 0.806044 -51.00000 0.06795 0.05656 = 0.07438 -0.01503 0.00298 0.01392 AFIX 137 H18D 2 0.444902 0.499195 0.794870 -51.00000 -1.50000 H18E 2 0.397318 0.460305 0.802451 -51.00000 -1.50000 H18F 2 0.418577 0.509891 0.853990 -51.00000 -1.50000 AFIX 0 N183 3 0.364941 0.529890 0.756084 -51.00000 0.05056 0.04744 = 0.05977 -0.01038 0.00419 0.00080 O183 4 0.328586 0.546739 0.776060 -51.00000 0.06509 0.06717 = 0.07219 -0.00010 0.01665 0.01249 O184 4 0.366849 0.538292 0.699071 -51.00000 0.05397 0.05703 = 0.06861 -0.01703 0.01232 0.00144 MOLE 20 PART 0 O201 4 0.160292 0.494659 0.681577 11.00000 0.05688 0.06881 = 0.06883 0.02973 0.03422 0.00764 H201 2 0.183720 0.473686 0.709574 11.00000 -1.50000 H202 2 0.154975 0.519101 0.706481 11.00000 -1.50000 MOLE 21 O211 4 0.317608 0.508961 0.243405 11.00000 0.06560 0.04068 = 0.08172 -0.02330 0.05250 -0.01628 H211 2 0.316653 0.475875 0.241248 11.00000 -1.50000 H212 2 0.342362 0.519036 0.227599 11.00000 -1.50000 MOLE 22 PART 1 O221 4 0.463524 0.450191 0.602131 61.00000 0.03119 0.04286 = 0.03982 0.00606 0.01434 -0.00678 PART 2 O231 4 0.455477 0.493243 0.648166 71.00000 0.02209 0.02971 = 0.03895 0.01327 0.00197 -0.01674 PART 3 O241 4 0.498524 0.478850 0.674436 81.00000 0.02109 0.02751 = 0.03373 0.00178 0.01158 -0.01307 HKLF 4 REM s93 in P2(1)/c REM R1 = 0.0733 for 20658 Fo > 4sig(Fo) and 0.1052 for all 27697 data REM 1938 parameters refined using 3084 restraints END WGHT 0.0310 41.7424 REM Highest difference peak 1.353, deepest hole -0.625, 1-sigma level 0.088 Q1 1 0.4831 0.2753 0.4764 11.00000 0.05 1.35 Q2 1 0.5318 0.3363 0.4386 11.00000 0.05 0.97 Q3 1 0.4794 0.1285 0.5597 11.00000 0.05 0.85 Q4 1 0.4976 0.1557 0.6279 11.00000 0.05 0.75 Q5 1 -0.0017 0.5762 -0.0015 11.00000 0.05 0.67 Q6 1 0.4989 0.0966 0.5194 11.00000 0.05 0.66 Q7 1 0.4692 0.8245 0.2240 11.00000 0.05 0.66 Q8 1 0.2199 0.3856 0.1679 11.00000 0.05 0.59 Q9 1 0.5699 0.1282 0.6677 11.00000 0.05 0.56 Q10 1 0.2865 0.8092 0.3401 11.00000 0.05 0.56