+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXH-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s93 started at 11:55:56 on 24-Feb-2005 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 V = 12113.78 F(000) = 6232.0 Mu = 0.70 mm-1 Cell Wt = 12209.58 Rho = 1.674 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 WGHT 0.03090 41.75760 L.S. 20 TEMP -153.00 FVAR 0.18024 0.82119 0.73241 0.46125 0.59918 0.75355 0.13997 FVAR 0.10649 MN1 6 0.238008 0.661820 0.469276 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 0.752942 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 0.345216 11.00000 0.04707 0.03186 = 0.03348 0.01085 0.01045 0.00063 AFIX 43 H2 2 0.126291 0.814621 0.304029 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 0.080947 0.791117 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 0.740047 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 0.652498 11.00000 -1.20000 AFIX 0 C9 1 0.162058 0.633546 0.630488 11.00000 0.02758 0.02625 = 0.02606 0.00025 0.01127 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 -0.00594 AFIX 43 H14 2 0.435449 0.562606 0.492592 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 0.454772 0.500480 0.419147 11.00000 -1.20000 AFIX 0 C16 1 0.388157 0.452079 0.410338 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 0.02187 = 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 0.00938 0.00197 C19 1 0.165644 0.370366 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 0.00768 -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 0.050403 0.356740 0.346894 11.00000 -1.20000 AFIX 0 C22 1 0.043488 0.296342 0.408328 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 0.456868 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 0.476152 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 0.01099 -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 0.151572 0.661034 11.00000 0.02479 0.02819 = 0.02603 0.00551 0.00909 0.00136 C28 1 0.386723 0.145541 0.727055 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 0.423357 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 0.555519 11.00000 0.03307 0.02357 = 0.04349 0.00415 0.01860 0.00147 C33 1 0.403025 0.003543 0.554706 11.00000 0.04653 0.03441 = 0.06003 0.00620 0.02438 0.01277 AFIX 43 H33 2 0.434064 -0.006114 0.596195 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 0.01348 AFIX 43 H34 2 0.416546 -0.052488 0.491516 11.00000 -1.20000 AFIX 0 C35 1 0.347552 -0.009431 0.434081 11.00000 0.05655 0.03715 = 0.06014 -0.01312 0.03318 0.00120 AFIX 43 H35 2 0.339365 -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 0.02174 0.00897 AFIX 93 H3A 2 0.256328 0.517932 0.623967 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 0.296676 0.328015 0.389820 11.00000 -1.20000 H8B 2 0.353888 0.352456 0.396640 11.00000 -1.20000 AFIX 0 N9 3 0.251604 0.410828 0.416085 11.00000 0.01854 0.02020 = 0.02636 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 0.149637 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 0.233245 0.554344 11.00000 0.02261 0.02110 = 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 0.310780 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 0.059792 0.497124 11.00000 0.03741 0.02260 = 0.03880 0.00063 0.01878 -0.00030 MOLE 2 C41 1 0.297801 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 0.831139 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 0.850696 0.557083 11.00000 -1.20000 AFIX 0 C44 1 0.368623 0.786660 0.492582 11.00000 0.03873 0.03575 = 0.04343 -0.00717 0.01729 -0.01048 AFIX 43 H44 2 0.393103 0.794301 0.467784 11.00000 -1.20000 AFIX 0 C45 1 0.334763 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 0.707055 0.385091 11.00000 0.03370 0.03305 = 0.03911 -0.00351 0.01912 -0.01064 AFIX 43 H47 2 0.399451 0.734035 0.395218 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 0.02070 -0.00461 AFIX 43 H49 2 0.322306 0.604598 0.285824 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 0.354271 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 0.030141 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 0.003270 0.462814 0.449361 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 0.411553 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 0.00789 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 0.303796 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 0.590993 11.00000 -1.20000 AFIX 0 C64 1 0.382458 0.267781 0.554037 11.00000 0.02332 0.02473 = 0.02880 0.00283 0.01202 0.00103 C65 1 0.351901 0.226535 0.502643 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 = 0.02347 -0.00309 0.01322 -0.00201 C67 1 0.187571 0.148751 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 0.146936 0.163399 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 0.112329 0.066771 0.330513 11.00000 0.03273 0.02799 = 0.03130 -0.00740 0.00614 -0.00382 AFIX 43 H70 2 0.086147 0.038359 0.323555 11.00000 -1.20000 AFIX 0 C71 1 0.153342 0.077214 0.396516 11.00000 0.02767 0.02212 = 0.03231 -0.00437 0.01119 0.00139 C72 1 0.160573 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 -0.01042 AFIX 43 H73 2 0.088825 -0.000254 0.420554 11.00000 -1.20000 AFIX 0 C74 1 0.131940 -0.021619 0.522711 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 0.01335 -0.00180 AFIX 43 H76 2 0.250688 0.034656 0.614878 11.00000 -1.20000 AFIX 0 N41 3 0.299286 0.730476 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 0.02487 = 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 0.01908 = 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 0.02207 0.02122 = 0.02403 -0.00156 0.01149 -0.00010 N48 3 0.176622 0.368760 0.589191 11.00000 0.02127 0.02764 = 0.03263 0.00654 0.01201 0.00320 AFIX 93 H48A 2 0.203840 0.345960 0.610736 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 0.573444 11.00000 0.02047 0.02289 = 0.02480 0.00052 0.00842 0.00206 N51 3 0.351564 0.437423 0.618914 11.00000 0.02254 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 0.00943 -0.00012 N53 3 0.378791 0.181225 0.500075 11.00000 0.03756 0.02539 = 0.05110 -0.00264 0.02123 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 0.298199 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 0.02109 = 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 0.190229 0.116975 0.406824 11.00000 0.03215 0.02169 = 0.02266 -0.00334 0.00895 -0.00070 N58 3 0.207559 0.056000 0.516868 11.00000 0.03276 0.02281 = 0.02730 0.00010 0.01182 0.00077 MOLE 3 SAME 0.01 O4 O3 O2 O1 CL1 O1 4 -0.016418 0.931308 0.227210 11.00000 0.02387 0.04346 = 0.05175 -0.02003 0.01457 -0.00661 O2 4 0.056054 0.881407 0.212854 11.00000 0.03862 0.03999 = 0.05222 -0.01765 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 -0.030359 11.00000 0.10105 0.10818 = 0.04884 -0.03329 -0.00694 0.04998 O12 4 -0.043761 0.617853 0.035847 11.00000 0.03022 0.04594 = 0.13336 0.03256 0.01949 0.00249 O13 4 0.023430 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 0.01312 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 0.228973 11.00000 0.04057 0.04344 = 0.07763 0.00891 0.03429 0.00081 O24 4 0.202024 0.442456 0.254352 11.00000 0.05071 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 0.047116 21.00000 0.03392 0.03672 = 0.07811 -0.01676 0.01139 -0.00811 O32 4 0.073032 0.151151 0.120507 21.00000 0.02497 0.05210 = 0.03434 0.00009 0.00951 0.00418 O33 4 -0.007009 0.177132 0.144175 21.00000 0.04777 0.11663 = 0.04617 -0.00706 0.03078 0.01173 O34 4 0.008038 0.212344 0.049248 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 -0.001714 0.215543 0.086039 -21.00000 0.04740 0.04863 = 0.06625 -0.00091 -0.00028 0.01613 O37 4 -0.001440 0.134376 0.137102 -21.00000 0.03341 0.08704 = 0.03829 0.01928 0.01035 -0.02755 O38 4 -0.008905 0.139103 0.020135 -21.00000 0.02320 0.05611 = 0.03286 0.00130 0.01337 0.00616 O39 4 0.076083 0.162465 0.107836 -21.00000 0.02649 0.04403 = 0.03195 -0.00276 0.01828 -0.00412 CL36 5 0.014906 0.162146 0.087647 -21.00000 0.02802 0.04250 = 0.03716 0.00382 0.01783 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 0.071978 0.225006 11.00000 0.05213 0.03168 = 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 = 0.03444 -0.00079 0.01037 0.00068 CL41 5 0.299522 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 0.435633 0.856445 0.716004 31.00000 0.06280 0.04435 = 0.05815 0.00461 0.00164 0.00140 O53 4 0.439831 0.930561 0.785210 31.00000 0.05839 0.12879 = 0.05267 -0.03643 0.01958 -0.01537 O54 4 0.381100 0.931352 0.667630 31.00000 0.03472 0.05715 = 0.05750 0.01794 0.00735 0.01062 CL51 5 0.434153 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 0.463987 0.909143 0.655535 -31.00000 0.04773 0.06684 = 0.06853 0.01294 0.01774 -0.00925 O57 4 0.465902 0.955070 0.758595 -31.00000 0.06134 0.06984 = 0.06462 0.00206 -0.00186 -0.01894 O58 4 0.447315 0.864438 0.744689 -31.00000 0.05421 0.06021 = 0.06808 0.02861 0.00712 -0.00556 O59 4 0.380459 0.922201 0.676490 -31.00000 0.03907 0.05172 = 0.05692 -0.00134 0.00385 0.00028 CL56 5 0.441081 0.913869 0.710140 -31.00000 0.04871 0.05663 = 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 -0.03411 0.01637 -0.00355 O62 4 0.522923 0.293630 0.466944 11.00000 0.09773 0.08808 = 0.09221 -0.01129 -0.00757 0.04919 O63 4 0.485079 0.361745 0.514033 11.00000 0.15669 0.06225 = 0.04965 -0.01247 0.05491 -0.00799 O64 4 0.507134 0.376257 0.416485 11.00000 0.05658 0.09344 = 0.06648 -0.00560 0.02679 -0.02709 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 0.551498 0.187047 0.611957 41.00000 0.05170 0.05404 = 0.12768 -0.00213 0.03582 -0.01328 O72 4 0.573832 0.100978 0.637134 41.00000 0.05989 0.09569 = 0.10251 0.03756 0.01732 0.03725 O73 4 0.478465 0.132471 0.600448 41.00000 0.02954 0.05744 = 0.14263 0.04039 0.03442 0.00636 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 0.595414 41.00000 0.03882 0.02334 = 0.06592 0.00277 0.02580 0.00769 PART 2 SAME O1 > CL1 O76 4 0.523372 0.179792 0.566580 -41.00000 0.09277 0.05731 = 0.08864 0.02032 0.01904 0.02822 O77 4 0.537179 0.127918 0.672528 -41.00000 0.11568 0.11003 = 0.08380 0.00335 0.05840 -0.01578 O78 4 0.495989 0.091571 0.554747 -41.00000 0.09271 0.10135 = 0.13790 -0.01882 0.02116 -0.04123 O79 4 0.585494 0.115963 0.598363 -41.00000 0.06933 0.07847 = 0.10184 0.01499 0.04138 0.02803 CL76 5 0.531025 0.128912 0.601572 -41.00000 0.03884 0.05616 = 0.06574 0.02040 0.02235 0.00435 MOLE 11 PART 0 SAME C101 N101 O102 O101 C101 1 0.217503 0.906837 0.428555 11.00000 0.06934 0.06797 = 0.07455 -0.01092 0.01572 -0.00155 AFIX 137 H10A 2 0.237848 0.933104 0.464125 11.00000 -1.50000 H10B 2 0.240352 0.874471 0.436268 11.00000 -1.50000 H10C 2 0.180510 0.898947 0.432170 11.00000 -1.50000 AFIX 0 N101 3 0.208221 0.927779 0.358351 11.00000 0.04570 0.05477 = 0.07715 -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 0.09734 0.06574 = 0.09980 -0.02841 0.06176 -0.00779 MOLE 12 SAME C101 > O102 C111 1 0.466956 0.787736 0.207565 11.00000 0.05950 0.21517 = 0.11037 0.07267 0.04729 0.02888 AFIX 137 H11C 2 0.466049 0.804163 0.163792 11.00000 -1.50000 H11D 2 0.479394 0.750938 0.209102 11.00000 -1.50000 H11E 2 0.493755 0.806981 0.247748 11.00000 -1.50000 AFIX 0 N111 3 0.410249 0.789402 0.210604 11.00000 0.04537 0.05211 = 0.05027 0.01129 0.02009 0.00076 O111 4 0.373688 0.815654 0.168908 11.00000 0.05261 0.05723 = 0.05909 0.02200 0.01798 0.00448 O112 4 0.402756 0.760548 0.253458 11.00000 0.08530 0.06090 = 0.08504 0.03998 0.03927 0.00856 MOLE 13 SAME C101 > O102 C121 1 0.300440 0.836561 0.265752 11.00000 0.04942 0.08904 = 0.07285 -0.02119 0.02084 0.00572 AFIX 137 H12A 2 0.276686 0.863249 0.276621 11.00000 -1.50000 H12B 2 0.310208 0.848560 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 = 0.04528 0.02137 0.01896 0.01666 O121 4 0.254866 0.770034 0.187519 11.00000 0.06079 0.08778 = 0.05222 -0.00026 0.01926 -0.00405 O122 4 0.257393 0.764000 0.292420 11.00000 0.07521 0.14403 = 0.07550 0.05374 0.04075 0.01925 MOLE 14 SAME C101 > O102 C131 1 0.177142 0.656954 0.170356 11.00000 0.04677 0.05378 = 0.06628 -0.00379 0.01095 -0.00226 AFIX 137 H13C 2 0.200526 0.678723 0.210135 11.00000 -1.50000 H13D 2 0.166241 0.624314 0.187936 11.00000 -1.50000 H13E 2 0.142622 0.676482 0.142377 11.00000 -1.50000 AFIX 0 N131 3 0.210044 0.644032 0.126495 11.00000 0.04020 0.05142 = 0.05985 0.01697 0.00815 -0.00598 O131 4 0.253923 0.619403 0.153192 11.00000 0.05337 0.07810 = 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 0.01195 0.00426 MOLE 15 SAME C101 > O102 C141 1 0.007732 0.673812 0.207272 11.00000 0.06956 0.04690 = 0.05705 0.00439 0.03402 -0.00674 AFIX 137 H14A 2 0.009301 0.636278 0.219450 11.00000 -1.50000 H14B 2 -0.016226 0.678503 0.157581 11.00000 -1.50000 H14C 2 -0.008603 0.693800 0.236428 11.00000 -1.50000 AFIX 0 N141 3 0.065569 0.693010 0.219755 11.00000 0.06776 0.03771 = 0.03584 0.00133 0.02012 -0.01071 O141 4 0.071514 0.732926 0.190184 11.00000 0.08336 0.04773 = 0.06003 0.02023 0.01895 -0.01288 O142 4 0.106210 0.667957 0.259373 11.00000 0.07025 0.04870 = 0.03833 0.01091 0.01578 -0.00240 MOLE 16 SAME C101 > O102 C151 1 0.053190 0.480179 0.148241 11.00000 0.04936 0.03532 = 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 0.02135 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 0.04949 0.05112 = 0.05456 0.00879 0.00915 -0.00536 AFIX 137 H16C 2 0.087771 0.344663 0.139226 11.00000 -1.50000 H16D 2 0.040594 0.336019 0.173612 11.00000 -1.50000 H16E 2 0.039109 0.300873 0.107951 11.00000 -1.50000 AFIX 0 N161 3 0.101256 0.278804 0.199529 11.00000 0.05137 0.03893 = 0.04408 -0.00251 0.00641 -0.01441 O161 4 0.093978 0.269334 0.253685 11.00000 0.09371 0.07473 = 0.04749 0.00868 0.02562 -0.00865 O162 4 0.137729 0.257636 0.182727 11.00000 0.05937 0.04345 = 0.05255 -0.00644 0.00972 -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 0.431012 11.00000 -1.50000 H17B 2 0.480181 0.163413 0.363435 11.00000 -1.50000 H17C 2 0.433778 0.146565 0.396102 11.00000 -1.50000 AFIX 0 N171 3 0.413540 0.215043 0.339999 11.00000 0.04470 0.04494 = 0.03779 -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 0.495496 0.788405 51.00000 0.05521 0.06789 = 0.05463 -0.00691 0.01630 -0.00742 AFIX 137 H18A 2 0.432822 0.464076 0.780986 51.00000 -1.50000 H18B 2 0.375113 0.485470 0.787643 51.00000 -1.50000 H18C 2 0.435285 0.511279 0.834018 51.00000 -1.50000 AFIX 0 N181 3 0.406647 0.533973 0.732284 51.00000 0.03402 0.04707 = 0.05622 -0.00738 0.00650 -0.00323 O181 4 0.359659 0.552036 0.700862 51.00000 0.04171 0.07254 = 0.07517 -0.00619 0.00614 0.00686 O182 4 0.448634 0.545225 0.719405 51.00000 0.04894 0.10653 = 0.11836 0.04001 0.02872 -0.00254 PART 2 SAME C101 > O102 C183 1 0.410236 0.497062 0.806044 -51.00000 0.06796 0.05656 = 0.07439 -0.01502 0.00298 0.01391 AFIX 137 H18D 2 0.444901 0.499194 0.794872 -51.00000 -1.50000 H18E 2 0.397315 0.460303 0.802447 -51.00000 -1.50000 H18F 2 0.418574 0.509887 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 0.546740 0.776060 -51.00000 0.06509 0.06717 = 0.07218 -0.00010 0.01665 0.01249 O184 4 0.366849 0.538292 0.699072 -51.00000 0.05397 0.05703 = 0.06861 -0.01702 0.01231 0.00144 MOLE 20 PART 0 O201 4 0.160292 0.494658 0.681577 11.00000 0.05688 0.06881 = 0.06882 0.02973 0.03422 0.00764 H201 2 0.183721 0.473687 0.709576 11.00000 -1.50000 H202 2 0.154972 0.519101 0.706478 11.00000 -1.50000 MOLE 21 O211 4 0.317608 0.508961 0.243405 11.00000 0.06560 0.04068 = 0.08173 -0.02330 0.05250 -0.01628 H211 2 0.316652 0.475875 0.241252 11.00000 -1.50000 H212 2 0.342362 0.519033 0.227597 11.00000 -1.50000 MOLE 22 PART 1 O221 4 0.463524 0.450191 0.602131 61.00000 0.03119 0.04285 = 0.03981 0.00605 0.01434 -0.00678 PART 2 O231 4 0.455478 0.493242 0.648167 71.00000 0.02209 0.02972 = 0.03895 0.01327 0.00197 -0.01674 PART 3 O241 4 0.498524 0.478850 0.674438 81.00000 0.02109 0.02751 = 0.03374 0.00177 0.01157 -0.01306 HKLF 4 Covalent radii and connectivity table for s93 in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 CL 0.990 MN 1.370 Mn1 - N2 N42 N44 N1 N41 N4 Mn2 - N47 N7 N5 N45 N9 N49 Mn3 - N52 N12 N10 N54 N14 N50 Mn4 - N57 N17 N55 N15 N58 N18 C1 - N1 C2 C2 - C3 C1 C3 - C2 C4 C4 - C3 C5 C5 - N1 C4 C6 C6 - N2 C7 C5 C7 - C8 C6 C8 - C7 C9 C9 - C10 C8 C10 - N2 C9 C11 C11 - N4 N3 C10 C12 - N5 N6 C13 C13 - N7 C14 C12 C14 - C13 C15 C15 - C16 C14 C16 - C17 C15 C17 - N7 C16 C18 C18 - N9 N8 C17 C19 - N10 N11 C20 C20 - N12 C21 C19 C21 - C22 C20 C22 - C21 C23 C23 - C24 C22 C24 - N12 C23 C25 C25 - N14 N13 C24 C26 - N15 N16 C27 C27 - N17 C28 C26 C28 - C29 C27 C29 - C30 C28 C30 - C29 C31 C31 - N17 C30 C32 C32 - N18 C33 C31 C33 - C34 C32 C34 - C35 C33 C35 - C34 C36 C36 - N18 C35 N1 - C1 C5 Mn1 N2 - C6 C10 Mn1 N3 - C11 N4 - C11 N5 Mn1 N5 - C12 N4 Mn2 N6 - C12 N7 - C17 C13 Mn2 N8 - C18 N9 - C18 N10 Mn2 N10 - C19 N9 Mn3 N11 - C19 N12 - C20 C24 Mn3 N13 - C25 N14 - C25 N15 Mn3 N15 - C26 N14 Mn4 N16 - C26 N17 - C27 C31 Mn4 N18 - C36 C32 Mn4 C41 - N41 C42 C42 - C41 C43 C43 - C42 C44 C44 - C45 C43 C45 - N41 C44 C46 C46 - N42 C47 C45 C47 - C48 C46 C48 - C47 C49 C49 - C50 C48 C50 - N42 C49 C51 C51 - N44 N43 C50 C52 - N45 N46 C53 C53 - N47 C54 C52 C54 - C53 C55 C55 - C56 C54 C56 - C55 C57 C57 - N47 C56 C58 C58 - N49 N48 C57 C59 - N50 N51 C60 C60 - N52 C61 C59 C61 - C62 C60 C62 - C63 C61 C63 - C62 C64 C64 - N52 C63 C65 C65 - N54 N53 C64 C66 - N55 N56 C67 C67 - N57 C68 C66 C68 - C69 C67 C69 - C70 C68 C70 - C69 C71 C71 - N57 C70 C72 C72 - N58 C73 C71 C73 - C72 C74 C74 - C75 C73 C75 - C74 C76 C76 - N58 C75 N41 - C41 C45 Mn1 N42 - C46 C50 Mn1 N43 - C51 N44 - C51 N45 Mn1 N45 - C52 N44 Mn2 N46 - C52 N47 - C57 C53 Mn2 N48 - C58 N49 - C58 N50 Mn2 N50 - C59 N49 Mn3 N51 - C59 N52 - C60 C64 Mn3 N53 - C65 N54 - C65 N55 Mn3 N55 - C66 N54 Mn4 N56 - C66 N57 - C71 C67 Mn4 N58 - C76 C72 Mn4 O1 - Cl1 O2 - Cl1 O3 - Cl1 O4 - Cl1 Cl1 - O2 O3 O4 O1 O11 - Cl11 O12 - Cl11 O13 - Cl11 O14 - Cl11 Cl11 - O11 O14 O13 O12 O21 - Cl21 O22 - Cl21 O23 - Cl21 O24 - Cl21 Cl21 - O23 O21 O24 O22 O31_a - Cl31_a O32_a - Cl31_a O33_a - Cl31_a O34_a - Cl31_a Cl31_a - O34_a O33_a O31_a O32_a O36_b - Cl36_b O37_b - Cl36_b O38_b - Cl36_b O39_b - Cl36_b Cl36_b - O37_b O36_b O38_b O39_b O41 - Cl41 O42 - Cl41 O43 - Cl41 O44 - Cl41 Cl41 - O43 O42 O41 O44 O51_a - Cl51_a O52_a - Cl51_a O53_a - Cl51_a O54_a - Cl51_a Cl51_a - O52_a O54_a O51_a O53_a O56_b - Cl56_b O57_b - Cl56_b O58_b - Cl56_b O59_b - Cl56_b Cl56_b - O57_b O58_b O56_b O59_b O61 - Cl61 O62 - Cl61 O63 - Cl61 O64 - Cl61 Cl61 - O62 O63 O61 O64 O71_a - Cl71_a O72_a - Cl71_a O73_a - Cl71_a O74_a - Cl71_a Cl71_a - O72_a O73_a O71_a O74_a O76_b - Cl76_b O77_b - Cl76_b O78_b - Cl76_b O79_b - Cl76_b Cl76_b - O77_b O78_b O79_b O76_b C101 - N101 N101 - O101 O102 C101 O101 - N101 O102 - N101 C111 - N111 N111 - O111 O112 C111 O111 - N111 O112 - N111 C121 - N121 N121 - O122 O121 C121 O121 - N121 O122 - N121 C131 - N131 N131 - O131 O132 C131 O131 - N131 O132 - N131 C141 - N141 N141 - O141 O142 C141 O141 - N141 O142 - N141 C151 - N151 N151 - O151 O152 C151 O151 - N151 O152 - N151 C161 - N161 N161 - O161 O162 C161 O161 - N161 O162 - N161 C171 - N171 N171 - O172 O171 C171 O171 - N171 O172 - N171 C181_a - N181_a N181_a - O181_a O182_a C181_a O181_a - N181_a O182_a - N181_a C183_b - N183_b N183_b - O184_b O183_b C183_b O183_b - N183_b O184_b - N183_b O201 - no bonds found O211 - no bonds found O221_a - no bonds found O231_b - no bonds found O241_c - no bonds found h k l Fo^2 Sigma Why rejected 0 0 7 25.36 5.14 observed but should be systematically absent 0 0 7 35.47 7.89 observed but should be systematically absent 0 0 13 26.83 4.83 observed but should be systematically absent 0 11 0 21.24 4.74 observed but should be systematically absent 0 11 0 18.65 3.82 observed but should be systematically absent 0 11 0 41.41 9.13 observed but should be systematically absent 0 11 0 32.61 6.73 observed but should be systematically absent 0 11 0 21.78 3.78 observed but should be systematically absent 0 13 0 111.45 20.43 observed but should be systematically absent 0 13 0 168.88 33.31 observed but should be systematically absent 0 13 0 110.99 10.09 observed but should be systematically absent 0 13 0 107.65 12.74 observed but should be systematically absent -1 0 5 85.97 14.07 observed but should be systematically absent -1 0 5 52.75 10.69 observed but should be systematically absent -1 0 5 69.25 12.30 observed but should be systematically absent -1 0 5 77.84 12.55 observed but should be systematically absent 1 0 9 22.30 5.20 observed but should be systematically absent -3 0 9 188.40 20.18 observed but should be systematically absent -3 0 9 164.61 16.16 observed but should be systematically absent -3 0 9 237.75 28.88 observed but should be systematically absent -3 0 9 179.31 16.27 observed but should be systematically absent -3 0 9 201.76 25.25 observed but should be systematically absent -3 0 5 40.62 8.05 observed but should be systematically absent -3 0 5 43.74 4.44 observed but should be systematically absent -3 0 5 53.51 7.21 observed but should be systematically absent -3 0 5 47.43 5.62 observed but should be systematically absent -3 0 5 38.82 3.27 observed but should be systematically absent -3 0 5 52.02 6.77 observed but should be systematically absent -3 0 5 38.97 3.22 observed but should be systematically absent -3 0 3 26.78 3.07 observed but should be systematically absent -3 0 3 26.94 4.63 observed but should be systematically absent -3 0 3 22.18 2.30 observed but should be systematically absent -3 0 3 20.65 3.69 observed but should be systematically absent -3 0 3 24.91 5.75 observed but should be systematically absent -3 0 3 26.50 3.83 observed but should be systematically absent -3 0 3 15.81 2.56 observed but should be systematically absent 3 0 7 159.95 30.97 observed but should be systematically absent 3 0 7 149.44 29.76 observed but should be systematically absent -5 0 11 50.27 6.56 observed but should be systematically absent -5 0 11 52.92 8.58 observed but should be systematically absent -5 0 11 31.59 2.47 observed but should be systematically absent -5 0 11 45.35 6.70 observed but should be systematically absent -5 0 7 61.71 8.13 observed but should be systematically absent -5 0 7 71.44 13.29 observed but should be systematically absent -5 0 7 147.78 35.62 observed but should be systematically absent -5 0 7 54.53 13.26 observed but should be systematically absent -5 0 5 13.82 2.61 observed but should be systematically absent -5 0 5 14.26 3.47 observed but should be systematically absent -5 0 3 10.28 2.09 observed but should be systematically absent -5 0 1 181.99 38.20 observed but should be systematically absent ** etc. ** 170588 Reflections read, of which 2823 rejected -32 =< h =< 27, -32 =< k =< 32, -26 =< l =< 26, Max. 2-theta = 54.97 79 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -10 1 3 51.50 4.54 9 23.55 13 20 3 48.24 6.70 3 35.05 4 4 4 54.62 3.66 13 29.68 -2 4 6 118.90 6.86 2 39.80 12 6 13 31.46 4.35 6 24.72 5 Inconsistent equivalents 27697 Unique reflections, of which 0 suppressed R(int) = 0.0774 R(sigma) = 0.0570 Friedel opposites merged Maximum memory for data reduction = 17909 / 276032 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 324.00 324.00 H 388.00 380.00 N 180.00 180.00 O 212.00 212.00 CL 32.00 32.00 MN 16.00 16.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 1 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1612 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0920 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0722 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0621 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 -0.024 OSF 2 0.82120 0.00876 0.001 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46125 0.00619 0.001 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75355 0.00346 0.001 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 -0.001 FVAR 8 Mean shift/esd = 0.001 Maximum = -0.024 for OSF Max. shift = 0.000 A for H212 Max. dU = 0.000 for O58_b Least-squares cycle 2 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 2 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0723 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1630 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0621 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 -0.001 OSF 2 0.82120 0.00876 0.001 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75355 0.00346 0.001 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = 0.006 for U12 Mn2 Max. shift = 0.000 A for H11E Max. dU = 0.000 for C183_b Least-squares cycle 3 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 3 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 2.0659 2.1000 -0.0341 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0723 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1630 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.002 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75356 0.00346 0.001 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = 0.002 for OSF Max. shift = 0.000 A for H11E Max. dU = 0.000 for O74_a Least-squares cycle 4 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 4 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0722 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75356 0.00346 0.001 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = 0.001 for z Mn3 Max. shift = 0.000 A for H18F_b Max. dU = 0.000 for Cl56_b Least-squares cycle 5 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 5 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0722 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.001 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73242 0.00839 0.001 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75356 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = 0.001 for z Mn3 Max. shift = 0.000 A for H18F_b Max. dU = 0.000 for O57_b Least-squares cycle 6 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 6 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0722 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75356 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = 0.001 for z Mn4 Max. shift = 0.000 A for H18E_b Max. dU = 0.000 for Cl36_b Least-squares cycle 7 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 7 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75356 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for Cl36_b Max. dU = 0.000 for Cl56_b Least-squares cycle 8 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 8 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75356 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for H18E_b Max. dU = 0.000 for Cl36_b Least-squares cycle 9 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 9 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 -0.001 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75356 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for OSF Max. shift = 0.000 A for Cl36_b Max. dU = 0.000 for Cl36_b Least-squares cycle 10 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 10 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75356 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for Cl36_b Max. dU = 0.000 for Cl56_b Least-squares cycle 11 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 11 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for O184_b Max. dU = 0.000 for Cl36_b Least-squares cycle 12 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 12 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for H18F_b Max. dU = 0.000 for O74_a Least-squares cycle 13 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 13 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for O39_b Max. dU = 0.000 for Cl71_a Least-squares cycle 14 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 14 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for O59_b Max. dU = 0.000 for Cl36_b Least-squares cycle 15 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 15 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73242 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for Cl36_b Max. dU = 0.000 for O37_b Least-squares cycle 16 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 16 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for H18D_b Max. dU = 0.000 for O74_a Least-squares cycle 17 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 17 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 -0.001 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for OSF Max. shift = 0.000 A for Cl36_b Max. dU = 0.000 for O37_b Least-squares cycle 18 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 18 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.001 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for O37_b Max. dU = 0.000 for O37_b Least-squares cycle 19 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 19 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 0.000 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for O59_b Max. dU = 0.000 for Cl36_b Least-squares cycle 20 Maximum vector length = 511 Memory required = 22901 / 3888442 wR2 = 0.1579 before cycle 20 for 27697 data and 1938 / 1938 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.18024 0.00017 -0.001 OSF 2 0.82120 0.00876 0.000 FVAR 2 3 0.73241 0.00839 0.000 FVAR 3 4 0.46126 0.00619 0.000 FVAR 4 5 0.59918 0.00662 0.000 FVAR 5 6 0.75357 0.00346 0.000 FVAR 6 7 0.13997 0.00585 0.000 FVAR 7 8 0.10648 0.00577 0.000 FVAR 8 Mean shift/esd = 0.000 Maximum = -0.001 for z Mn3 Max. shift = 0.000 A for O39_b Max. dU = 0.000 for Cl36_b Largest correlation matrix elements -0.953 x Cl36_b / x Cl31_a -0.874 y Cl76_b / y Cl71_a -0.818 U11 Cl36_b / U11 Cl31_a -0.942 x Cl76_b / x Cl71_a -0.860 z Cl56_b / z Cl51_a -0.813 U13 Cl36_b / U13 Cl31_a 0.934 z H212 / x H212 0.842 y O184_b / U22 O181_a -0.812 y O59_b / y O54_a -0.928 z Cl36_b / z Cl31_a -0.837 U11 Cl76_b / U11 Cl71_a -0.801 x O184_b / x O181_a -0.922 z H202 / z H201 -0.830 y C183_b / y C181_a -0.788 U22 O184_b / y O181_a -0.907 y Cl56_b / y Cl51_a -0.827 z O59_b / z O54_a 0.778 y H201 / x H201 -0.887 z Cl76_b / z Cl71_a -0.823 FVAR 8 / FVAR 7 0.766 x Cl36_b / x O39_b -0.877 y Cl36_b / y Cl31_a -0.820 x Cl56_b / x Cl51_a -0.759 y O184_b / y O181_a Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.1880 0.7435 0.3402 43 0.950 0.000 C1 N1 C2 H2 0.1263 0.8146 0.3040 43 0.950 0.000 C2 C3 C1 H3 0.0723 0.8392 0.3700 43 0.950 0.000 C3 C2 C4 H4 0.0809 0.7911 0.4717 43 0.950 0.000 C4 C3 C5 H7 0.0904 0.7400 0.5616 43 0.950 0.000 C7 C8 C6 H8 0.1041 0.6795 0.6525 43 0.950 0.000 C8 C7 C9 H9 0.1674 0.6081 0.6664 43 0.950 0.000 C9 C10 C8 H14 0.4354 0.5626 0.4926 43 0.950 0.000 C14 C13 C15 H15 0.4548 0.5005 0.4191 43 0.950 0.000 C15 C16 C14 H16 0.3962 0.4258 0.3822 43 0.950 0.000 C16 C17 C15 H21 0.0504 0.3567 0.3469 43 0.950 0.000 C21 C22 C20 H22 0.0030 0.2973 0.3937 43 0.950 0.000 C22 C21 C23 H23 0.0564 0.2340 0.4761 43 0.950 0.000 C23 C24 C22 H28 0.3903 0.1699 0.7638 43 0.950 0.000 C28 C29 C27 H29 0.4521 0.0973 0.7828 43 0.950 0.000 C29 C30 C28 H30 0.4441 0.0397 0.6904 43 0.950 0.000 C30 C29 C31 H33 0.4341 -0.0061 0.5962 43 0.950 0.000 C33 C34 C32 H34 0.4165 -0.0525 0.4915 43 0.950 0.000 C34 C35 C33 H35 0.3394 -0.0281 0.3912 43 0.950 0.000 C35 C34 C36 H36 0.2834 0.0425 0.3968 43 0.950 0.000 C36 N18 C35 H3A 0.2563 0.5179 0.6240 93 0.880 0.000 N3 C11 N4 H3B 0.2091 0.5406 0.6457 93 0.880 0.000 N3 C11 N4 H6A 0.3570 0.6330 0.5762 93 0.880 0.000 N6 C12 N5 H6B 0.4033 0.6146 0.5498 93 0.880 0.000 N6 C12 N5 H8A 0.2967 0.3280 0.3898 93 0.880 0.000 N8 C18 N9 H8B 0.3539 0.3525 0.3966 93 0.880 0.000 N8 C18 N9 H11A 0.1607 0.4361 0.3371 93 0.880 0.000 N11 C19 N10 H11B 0.1024 0.4125 0.3269 93 0.880 0.000 N11 C19 N10 H13A 0.1721 0.1491 0.5592 93 0.880 0.000 N13 C25 N14 H13B 0.1128 0.1675 0.5112 93 0.880 0.000 N13 C25 N14 H16A 0.2864 0.2640 0.6695 93 0.880 0.000 N16 C26 N15 H16B 0.3407 0.2392 0.7213 93 0.880 0.000 N16 C26 N15 H41 0.2729 0.7553 0.5847 43 0.950 0.000 C41 N41 C42 H42 0.3275 0.8311 0.6155 43 0.950 0.000 C42 C41 C43 H43 0.3901 0.8507 0.5571 43 0.950 0.000 C43 C42 C44 H44 0.3931 0.7943 0.4678 43 0.950 0.000 C44 C45 C43 H47 0.3995 0.7340 0.3952 43 0.950 0.000 C47 C48 C46 H48 0.3917 0.6709 0.3096 43 0.950 0.000 C48 C47 C49 H49 0.3223 0.6046 0.2858 43 0.950 0.000 C49 C50 C48 H54 0.0301 0.5297 0.3890 43 0.950 0.000 C54 C53 C55 H55 0.0033 0.4628 0.4494 43 0.950 0.000 C55 C56 C54 H56 0.0731 0.4116 0.5323 43 0.950 0.000 C56 C55 C57 H61 0.4408 0.3718 0.6862 43 0.950 0.000 C61 C62 C60 H62 0.5003 0.3038 0.6760 43 0.950 0.000 C62 C63 C61 H63 0.4639 0.2387 0.5910 43 0.950 0.000 C63 C62 C64 H68 0.1469 0.1634 0.2487 43 0.950 0.000 C68 C69 C67 H69 0.0838 0.0919 0.2300 43 0.950 0.000 C69 C70 C68 H70 0.0861 0.0384 0.3236 43 0.950 0.000 C70 C69 C71 H73 0.0888 -0.0003 0.4206 43 0.950 0.000 C73 C72 C74 H74 0.1057 -0.0478 0.5250 43 0.950 0.000 C74 C75 C73 H75 0.1885 -0.0304 0.6226 43 0.950 0.000 C75 C74 C76 H76 0.2507 0.0347 0.6149 43 0.950 0.000 C76 N58 C75 H43A 0.2239 0.5184 0.3152 93 0.880 0.000 N43 C51 N44 H43B 0.2692 0.5426 0.2912 93 0.880 0.000 N43 C51 N44 H46A 0.1237 0.6270 0.3647 93 0.880 0.000 N46 C52 N45 H46B 0.0753 0.6041 0.3840 93 0.880 0.000 N46 C52 N45 H48A 0.2038 0.3460 0.6107 93 0.880 0.000 N48 C58 N49 H48B 0.1420 0.3642 0.5894 93 0.880 0.000 N48 C58 N49 H51A 0.3287 0.4646 0.6145 93 0.880 0.000 N51 C59 N50 H51B 0.3889 0.4419 0.6361 93 0.880 0.000 N51 C59 N50 H53A 0.3601 0.1556 0.4720 93 0.880 0.000 N53 C65 N54 H53B 0.4151 0.1772 0.5265 93 0.880 0.000 N53 C65 N54 H56A 0.2485 0.2597 0.3449 93 0.880 0.000 N56 C66 N55 H56B 0.1973 0.2332 0.2895 93 0.880 0.000 N56 C66 N55 H10A 0.2379 0.9331 0.4641 137 0.980 0.000 C101 N101 H10A H10B 0.2403 0.8745 0.4363 137 0.980 0.000 C101 N101 H10A H10C 0.1805 0.8989 0.4322 137 0.980 0.000 C101 N101 H10A H11C 0.4660 0.8042 0.1638 137 0.980 0.000 C111 N111 H11C H11D 0.4794 0.7509 0.2091 137 0.980 0.000 C111 N111 H11C H11E 0.4938 0.8070 0.2477 137 0.980 0.000 C111 N111 H11C H12A 0.2767 0.8632 0.2766 137 0.980 0.000 C121 N121 H12A H12B 0.3102 0.8486 0.2260 137 0.980 0.000 C121 N121 H12A H12C 0.3356 0.8312 0.3069 137 0.980 0.000 C121 N121 H12A H13C 0.2005 0.6787 0.2101 137 0.980 0.000 C131 N131 H13C H13D 0.1662 0.6243 0.1879 137 0.980 0.000 C131 N131 H13C H13E 0.1426 0.6765 0.1424 137 0.980 0.000 C131 N131 H13C H14A 0.0093 0.6363 0.2194 137 0.980 0.000 C141 N141 H14A H14B -0.0162 0.6785 0.1576 137 0.980 0.000 C141 N141 H14A H14C -0.0086 0.6938 0.2364 137 0.980 0.000 C141 N141 H14A H15A 0.0390 0.4986 0.1030 137 0.980 0.000 C151 N151 H15A H15B 0.0255 0.4531 0.1490 137 0.980 0.000 C151 N151 H15A H15C 0.0899 0.4634 0.1548 137 0.980 0.000 C151 N151 H15A H16C 0.0878 0.3447 0.1392 137 0.980 0.000 C161 N161 H16C H16D 0.0406 0.3360 0.1736 137 0.980 0.000 C161 N161 H16C H16E 0.0391 0.3009 0.1080 137 0.980 0.000 C161 N161 H16C H17A 0.4776 0.1935 0.4310 137 0.980 0.000 C171 N171 H17A H17B 0.4802 0.1634 0.3634 137 0.980 0.000 C171 N171 H17A H17C 0.4338 0.1466 0.3961 137 0.980 0.000 C171 N171 H17A H18A 0.4328 0.4641 0.7810 137 0.980 0.000 C181_a N181_a H18A_a H18B 0.3751 0.4855 0.7876 137 0.980 0.000 C181_a N181_a H18A_a H18C 0.4353 0.5113 0.8340 137 0.980 0.000 C181_a N181_a H18A_a H18D 0.4449 0.4992 0.7949 137 0.980 0.000 C183_b N183_b H18D_b H18E 0.3973 0.4603 0.8025 137 0.980 0.000 C183_b N183_b H18D_b H18F 0.4186 0.5099 0.8540 137 0.980 0.000 C183_b N183_b H18D_b s93 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Mn1 0.23801 0.66182 0.46928 1.00000 0.02801 0.01968 0.02718 -0.00027 0.01433 -0.00001 0.02377 0.00126 0.00003 0.00002 0.00003 0.00000 0.00032 0.00029 0.00032 0.00025 0.00027 0.00024 0.00014 Mn2 0.24243 0.48353 0.47596 1.00000 0.01897 0.01895 0.03481 0.00143 0.01298 0.00041 0.02336 0.00127 0.00002 0.00002 0.00003 0.00000 0.00029 0.00029 0.00035 0.00025 0.00026 0.00023 0.00014 Mn3 0.25483 0.30205 0.50229 1.00000 0.01782 0.01969 0.02601 0.00155 0.00483 0.00001 0.02209 0.00119 0.00002 0.00002 0.00003 0.00000 0.00028 0.00029 0.00032 0.00024 0.00024 0.00022 0.00013 Mn4 0.26365 0.12336 0.50876 1.00000 0.02783 0.01979 0.02478 0.00061 0.00708 -0.00018 0.02486 0.00124 0.00003 0.00002 0.00003 0.00000 0.00032 0.00029 0.00032 0.00025 0.00026 0.00024 0.00014 C1 0.16557 0.75294 0.36691 1.00000 0.04279 0.03251 0.03039 0.00201 0.01554 -0.00170 0.03464 0.00929 0.00020 0.00018 0.00024 0.00000 0.00244 0.00223 0.00223 0.00180 0.00194 0.00185 0.00096 H1 0.18802 0.74346 0.34015 1.00000 0.04156 0.00000 0.00000 C2 0.12921 0.79558 0.34522 1.00000 0.04707 0.03186 0.03348 0.01085 0.01045 0.00063 0.03870 0.00984 0.00021 0.00018 0.00025 0.00000 0.00261 0.00229 0.00238 0.00190 0.00201 0.00196 0.00105 H2 0.12629 0.81462 0.30403 1.00000 0.04644 0.00000 0.00000 C3 0.09754 0.80989 0.38393 1.00000 0.03343 0.03148 0.04487 0.00983 0.00887 0.00554 0.03815 0.00983 0.00020 0.00018 0.00026 0.00000 0.00229 0.00230 0.00262 0.00196 0.00199 0.00183 0.00104 H3 0.07231 0.83921 0.37004 1.00000 0.04578 0.00000 0.00000 C4 0.10234 0.78141 0.44372 1.00000 0.03126 0.02590 0.03930 0.00324 0.01204 0.00494 0.03241 0.00915 0.00019 0.00017 0.00025 0.00000 0.00216 0.00206 0.00237 0.00178 0.00187 0.00168 0.00093 H4 0.08095 0.79112 0.47168 1.00000 0.03889 0.00000 0.00000 C5 0.13914 0.73839 0.46183 1.00000 0.02519 0.01996 0.02770 -0.00219 0.00673 -0.00203 0.02513 0.00797 0.00017 0.00015 0.00022 0.00000 0.00189 0.00181 0.00198 0.00151 0.00159 0.00146 0.00080 C6 0.14651 0.70470 0.52378 1.00000 0.02349 0.02083 0.02677 -0.00136 0.00952 0.00011 0.02361 0.00797 0.00016 0.00015 0.00021 0.00000 0.00183 0.00180 0.00194 0.00150 0.00155 0.00145 0.00078 C7 0.11619 0.71135 0.56810 1.00000 0.02600 0.02572 0.02912 -0.00088 0.01036 0.00260 0.02687 0.00832 0.00017 0.00016 0.00022 0.00000 0.00196 0.00197 0.00207 0.00163 0.00166 0.00159 0.00084 H7 0.09041 0.74005 0.56157 1.00000 0.03225 0.00000 0.00000 C8 0.12427 0.67555 0.62163 1.00000 0.02968 0.03252 0.02895 0.00020 0.01476 0.00370 0.02925 0.00878 0.00018 0.00017 0.00023 0.00000 0.00207 0.00216 0.00212 0.00172 0.00175 0.00170 0.00088 H8 0.10406 0.67951 0.65250 1.00000 0.03510 0.00000 0.00000 C9 0.16206 0.63355 0.63049 1.00000 0.02758 0.02625 0.02606 0.00025 0.01126 0.00221 0.02623 0.00830 0.00017 0.00016 0.00022 0.00000 0.00199 0.00201 0.00203 0.00161 0.00165 0.00158 0.00083 H9 0.16745 0.60805 0.66642 1.00000 0.03148 0.00000 0.00000 C10 0.19126 0.63022 0.58556 1.00000 0.02179 0.02108 0.02437 -0.00161 0.00567 -0.00144 0.02321 0.00772 0.00016 0.00015 0.00021 0.00000 0.00179 0.00180 0.00191 0.00149 0.00151 0.00144 0.00077 C11 0.23276 0.58749 0.58799 1.00000 0.02381 0.02262 0.02351 -0.00086 0.00739 0.00056 0.02368 0.00794 0.00017 0.00015 0.00021 0.00000 0.00187 0.00183 0.00193 0.00151 0.00155 0.00149 0.00079 C12 0.34179 0.56449 0.53204 1.00000 0.02187 0.02255 0.02752 0.00355 0.00875 0.00114 0.02407 0.00812 0.00016 0.00015 0.00021 0.00000 0.00181 0.00186 0.00202 0.00155 0.00158 0.00146 0.00079 C13 0.36262 0.52623 0.49129 1.00000 0.02200 0.02062 0.02958 0.00331 0.00991 0.00117 0.02394 0.00819 0.00016 0.00015 0.00022 0.00000 0.00180 0.00179 0.00205 0.00152 0.00158 0.00144 0.00079 C14 0.41098 0.53312 0.47512 1.00000 0.02359 0.02825 0.04240 -0.00414 0.01533 -0.00593 0.03050 0.00883 0.00017 0.00017 0.00024 0.00000 0.00197 0.00208 0.00245 0.00181 0.00182 0.00162 0.00091 H14 0.43545 0.56261 0.49259 1.00000 0.03660 0.00000 0.00000 C15 0.42278 0.49588 0.43278 1.00000 0.02828 0.03706 0.04773 -0.00257 0.02361 -0.00412 0.03496 0.00945 0.00019 0.00018 0.00026 0.00000 0.00211 0.00233 0.00263 0.00200 0.00198 0.00178 0.00099 H15 0.45477 0.50048 0.41915 1.00000 0.04195 0.00000 0.00000 C16 0.38816 0.45208 0.41034 1.00000 0.02561 0.03194 0.03572 -0.00378 0.01578 0.00038 0.02981 0.00883 0.00017 0.00017 0.00023 0.00000 0.00198 0.00214 0.00229 0.00180 0.00177 0.00165 0.00089 H16 0.39624 0.42580 0.38217 1.00000 0.03577 0.00000 0.00000 C17 0.34159 0.44771 0.43006 1.00000 0.02110 0.02186 0.02486 0.00139 0.00883 0.00287 0.02250 0.00798 0.00016 0.00015 0.00021 0.00000 0.00175 0.00177 0.00191 0.00150 0.00152 0.00142 0.00077 C18 0.30189 0.40210 0.41272 1.00000 0.02228 0.02438 0.02412 0.00141 0.00937 0.00197 0.02335 0.00806 0.00016 0.00015 0.00021 0.00000 0.00181 0.00188 0.00195 0.00155 0.00157 0.00147 0.00079 C19 0.16564 0.37037 0.38715 1.00000 0.02192 0.01899 0.02054 -0.00182 0.00817 0.00026 0.02038 0.00757 0.00016 0.00015 0.00020 0.00000 0.00173 0.00174 0.00182 0.00143 0.00148 0.00140 0.00074 C20 0.13043 0.33079 0.40615 1.00000 0.02357 0.01818 0.02417 0.00040 0.00769 -0.00185 0.02228 0.00772 0.00016 0.00015 0.00021 0.00000 0.00175 0.00174 0.00190 0.00145 0.00152 0.00142 0.00077 C21 0.07130 0.33188 0.38159 1.00000 0.01998 0.02535 0.03773 0.00743 0.00350 0.00117 0.02969 0.00840 0.00016 0.00016 0.00024 0.00000 0.00182 0.00204 0.00232 0.00174 0.00169 0.00155 0.00091 H21 0.05040 0.35674 0.34689 1.00000 0.03563 0.00000 0.00000 C22 0.04349 0.29634 0.40833 1.00000 0.02157 0.02625 0.05188 0.01126 0.01074 0.00131 0.03401 0.00941 0.00018 0.00017 0.00026 0.00000 0.00194 0.00210 0.00268 0.00191 0.00186 0.00161 0.00099 H22 0.00299 0.29728 0.39369 1.00000 0.04081 0.00000 0.00000 C23 0.07474 0.25899 0.45687 1.00000 0.02501 0.02497 0.04431 0.00800 0.01480 -0.00103 0.03084 0.00901 0.00017 0.00016 0.00024 0.00000 0.00194 0.00203 0.00249 0.00179 0.00183 0.00160 0.00093 H23 0.05636 0.23402 0.47612 1.00000 0.03701 0.00000 0.00000 C24 0.13324 0.25935 0.47615 1.00000 0.02245 0.01948 0.02902 0.00153 0.00864 0.00138 0.02388 0.00806 0.00016 0.00015 0.00022 0.00000 0.00175 0.00178 0.00203 0.00152 0.00156 0.00144 0.00079 C25 0.17150 0.22027 0.52489 1.00000 0.02469 0.01965 0.02048 0.00122 0.01100 -0.00018 0.02084 0.00779 0.00016 0.00015 0.00020 0.00000 0.00179 0.00176 0.00183 0.00144 0.00151 0.00142 0.00075 C26 0.30245 0.19562 0.64095 1.00000 0.02473 0.02532 0.02301 0.00323 0.00838 -0.00142 0.02446 0.00811 0.00017 0.00016 0.00021 0.00000 0.00188 0.00191 0.00191 0.00153 0.00154 0.00151 0.00080 C27 0.34469 0.15157 0.66103 1.00000 0.02479 0.02819 0.02603 0.00551 0.00910 0.00136 0.02640 0.00847 0.00017 0.00016 0.00022 0.00000 0.00187 0.00198 0.00195 0.00160 0.00156 0.00155 0.00082 C28 0.38672 0.14554 0.72705 1.00000 0.03016 0.03903 0.02858 0.00342 0.00502 0.00360 0.03422 0.00932 0.00018 0.00019 0.00024 0.00000 0.00216 0.00236 0.00217 0.00184 0.00177 0.00181 0.00097 H28 0.39029 0.16985 0.76379 1.00000 0.04107 0.00000 0.00000 C29 0.42336 0.10293 0.73776 1.00000 0.02994 0.05078 0.03673 0.01050 0.00322 0.00651 0.04170 0.01032 0.00020 0.00020 0.00027 0.00000 0.00225 0.00276 0.00244 0.00209 0.00195 0.00201 0.00110 H29 0.45206 0.09726 0.78282 1.00000 0.05004 0.00000 0.00000 C30 0.41856 0.06864 0.68358 1.00000 0.03382 0.03870 0.04071 0.01052 0.01078 0.00788 0.03857 0.01007 0.00020 0.00019 0.00026 0.00000 0.00227 0.00242 0.00243 0.00198 0.00194 0.00193 0.00103 H30 0.44407 0.03970 0.69040 1.00000 0.04628 0.00000 0.00000 C31 0.37559 0.07749 0.61901 1.00000 0.02780 0.02835 0.03874 0.00910 0.01351 0.00339 0.03126 0.00929 0.00018 0.00017 0.00024 0.00000 0.00199 0.00205 0.00218 0.00172 0.00172 0.00163 0.00089 C32 0.36747 0.04560 0.55552 1.00000 0.03307 0.02357 0.04349 0.00415 0.01860 0.00148 0.03209 0.00947 0.00019 0.00017 0.00025 0.00000 0.00211 0.00197 0.00229 0.00174 0.00183 0.00163 0.00090 C33 0.40303 0.00354 0.55471 1.00000 0.04653 0.03442 0.06003 0.00620 0.02438 0.01277 0.04563 0.01171 0.00023 0.00019 0.00031 0.00000 0.00267 0.00245 0.00297 0.00219 0.00236 0.00207 0.00116 H33 0.43406 -0.00611 0.59620 1.00000 0.05475 0.00000 0.00000 C34 0.39262 -0.02385 0.49303 1.00000 0.06028 0.03506 0.07617 -0.00277 0.03389 0.01349 0.05467 0.01268 0.00025 0.00021 0.00034 0.00000 0.00312 0.00261 0.00352 0.00246 0.00273 0.00233 0.00134 H34 0.41655 -0.05249 0.49152 1.00000 0.06560 0.00000 0.00000 C35 0.34755 -0.00943 0.43408 1.00000 0.05655 0.03715 0.06014 -0.01312 0.03318 0.00120 0.04796 0.01161 0.00024 0.00020 0.00031 0.00000 0.00295 0.00255 0.00301 0.00232 0.00245 0.00222 0.00120 H35 0.33936 -0.02810 0.39121 1.00000 0.05755 0.00000 0.00000 C36 0.31446 0.03242 0.43804 1.00000 0.04662 0.03001 0.04538 -0.00357 0.02290 -0.00242 0.03897 0.01024 0.00022 0.00018 0.00027 0.00000 0.00259 0.00224 0.00259 0.00196 0.00216 0.00191 0.00104 H36 0.28340 0.04253 0.39682 1.00000 0.04677 0.00000 0.00000 N1 0.17072 0.72441 0.42363 1.00000 0.03332 0.02062 0.02627 0.00059 0.01120 -0.00030 0.02666 0.00698 0.00015 0.00013 0.00018 0.00000 0.00179 0.00162 0.00174 0.00133 0.00146 0.00135 0.00071 N2 0.18360 0.66528 0.53362 1.00000 0.02156 0.02217 0.02625 -0.00218 0.00883 -0.00056 0.02331 0.00653 0.00013 0.00013 0.00017 0.00000 0.00156 0.00160 0.00169 0.00131 0.00134 0.00125 0.00067 N3 0.23272 0.54381 0.62312 1.00000 0.03111 0.02787 0.03905 0.00875 0.02175 0.00897 0.03017 0.00759 0.00015 0.00014 0.00019 0.00000 0.00190 0.00184 0.00212 0.00157 0.00169 0.00149 0.00080 H3A 0.25633 0.51793 0.62397 1.00000 0.03620 0.00000 0.00000 H3B 0.20909 0.54055 0.64571 1.00000 0.03620 0.00000 0.00000 N4 0.26545 0.59737 0.55242 1.00000 0.02387 0.02101 0.02851 -0.00040 0.01054 0.00298 0.02420 0.00677 0.00014 0.00013 0.00018 0.00000 0.00162 0.00157 0.00173 0.00133 0.00139 0.00128 0.00068 N5 0.29304 0.55281 0.53779 1.00000 0.02241 0.02010 0.02932 0.00018 0.01177 0.00270 0.02330 0.00672 0.00014 0.00013 0.00018 0.00000 0.00157 0.00154 0.00176 0.00133 0.00137 0.00124 0.00067 N6 0.37062 0.60905 0.55532 1.00000 0.02409 0.02484 0.03866 -0.00261 0.01466 -0.00213 0.02831 0.00700 0.00014 0.00013 0.00019 0.00000 0.00172 0.00175 0.00209 0.00151 0.00158 0.00137 0.00077 H6A 0.35700 0.63298 0.57619 1.00000 0.03397 0.00000 0.00000 H6B 0.40330 0.61457 0.54983 1.00000 0.03397 0.00000 0.00000 N7 0.32858 0.48437 0.46838 1.00000 0.01925 0.01965 0.02872 0.00137 0.00936 0.00046 0.02238 0.00659 0.00013 0.00012 0.00018 0.00000 0.00150 0.00153 0.00176 0.00130 0.00135 0.00121 0.00067 N8 0.31947 0.35561 0.39807 1.00000 0.02532 0.02511 0.04102 -0.00747 0.01547 -0.00219 0.02955 0.00713 0.00015 0.00013 0.00019 0.00000 0.00177 0.00175 0.00215 0.00156 0.00162 0.00140 0.00079 H8A 0.29668 0.32802 0.38982 1.00000 0.03546 0.00000 0.00000 H8B 0.35389 0.35246 0.39664 1.00000 0.03546 0.00000 0.00000 N9 0.25160 0.41083 0.41609 1.00000 0.01854 0.02020 0.02637 0.00138 0.00771 -0.00118 0.02185 0.00646 0.00013 0.00012 0.00017 0.00000 0.00149 0.00151 0.00169 0.00129 0.00132 0.00120 0.00066 N10 0.22089 0.36466 0.41713 1.00000 0.02067 0.01906 0.02643 0.00169 0.00993 -0.00039 0.02169 0.00653 0.00013 0.00012 0.00017 0.00000 0.00151 0.00153 0.00168 0.00127 0.00132 0.00120 0.00066 N11 0.14002 0.41097 0.34565 1.00000 0.01969 0.02358 0.02861 0.00614 0.00845 0.00020 0.02408 0.00669 0.00014 0.00013 0.00017 0.00000 0.00159 0.00167 0.00182 0.00139 0.00140 0.00130 0.00071 H11A 0.16075 0.43610 0.33708 1.00000 0.02889 0.00000 0.00000 H11B 0.10245 0.41254 0.32695 1.00000 0.02889 0.00000 0.00000 N12 0.16049 0.29490 0.45215 1.00000 0.02068 0.01942 0.02419 0.00028 0.00870 -0.00059 0.02130 0.00641 0.00013 0.00012 0.00017 0.00000 0.00150 0.00154 0.00165 0.00125 0.00129 0.00120 0.00065 N13 0.14964 0.17363 0.53266 1.00000 0.02138 0.02483 0.02968 0.00681 0.00837 -0.00167 0.02558 0.00687 0.00014 0.00013 0.00018 0.00000 0.00164 0.00171 0.00187 0.00142 0.00144 0.00132 0.00073 H13A 0.17205 0.14908 0.55920 1.00000 0.03070 0.00000 0.00000 H13B 0.11283 0.16749 0.51125 1.00000 0.03070 0.00000 0.00000 N14 0.22538 0.23324 0.55434 1.00000 0.02261 0.02111 0.02618 0.00314 0.00988 0.00117 0.02304 0.00670 0.00014 0.00013 0.00017 0.00000 0.00156 0.00156 0.00171 0.00131 0.00134 0.00125 0.00067 N15 0.26013 0.18838 0.58155 1.00000 0.02249 0.02090 0.02571 0.00335 0.00883 0.00241 0.02304 0.00669 0.00014 0.00012 0.00017 0.00000 0.00157 0.00157 0.00167 0.00129 0.00133 0.00125 0.00067 N16 0.31078 0.23762 0.68180 1.00000 0.03496 0.03180 0.02874 -0.00427 0.00184 0.00573 0.03462 0.00739 0.00016 0.00014 0.00019 0.00000 0.00203 0.00198 0.00197 0.00157 0.00162 0.00160 0.00086 H16A 0.28636 0.26403 0.66952 1.00000 0.04154 0.00000 0.00000 H16B 0.34074 0.23917 0.72128 1.00000 0.04154 0.00000 0.00000 N17 0.33915 0.11780 0.60922 1.00000 0.02714 0.02086 0.02863 0.00397 0.00966 0.00044 0.02571 0.00689 0.00014 0.00013 0.00018 0.00000 0.00167 0.00161 0.00173 0.00134 0.00139 0.00130 0.00070 N18 0.32371 0.05979 0.49712 1.00000 0.03741 0.02260 0.03880 0.00063 0.01878 -0.00030 0.03158 0.00763 0.00016 0.00014 0.00020 0.00000 0.00190 0.00171 0.00198 0.00147 0.00162 0.00144 0.00077 C41 0.29780 0.76343 0.56070 1.00000 0.03776 0.03332 0.03528 -0.00681 0.01455 -0.00255 0.03513 0.00912 0.00020 0.00018 0.00024 0.00000 0.00234 0.00226 0.00236 0.00186 0.00194 0.00183 0.00098 H41 0.27287 0.75525 0.58470 1.00000 0.04216 0.00000 0.00000 C42 0.33015 0.80859 0.57967 1.00000 0.04538 0.03334 0.04674 -0.01563 0.01833 -0.00356 0.04142 0.00978 0.00021 0.00019 0.00027 0.00000 0.00262 0.00236 0.00273 0.00207 0.00217 0.00199 0.00110 H42 0.32749 0.83114 0.61545 1.00000 0.04970 0.00000 0.00000 C43 0.36661 0.82011 0.54502 1.00000 0.04700 0.03463 0.04484 -0.01369 0.01428 -0.01514 0.04288 0.00961 0.00022 0.00019 0.00027 0.00000 0.00266 0.00240 0.00272 0.00206 0.00219 0.00207 0.00113 H43 0.39008 0.85070 0.55708 1.00000 0.05146 0.00000 0.00000 C44 0.36862 0.78666 0.49258 1.00000 0.03873 0.03575 0.04343 -0.00716 0.01729 -0.01048 0.03868 0.00933 0.00020 0.00018 0.00026 0.00000 0.00242 0.00236 0.00259 0.00199 0.00206 0.00192 0.00104 H44 0.39310 0.79430 0.46778 1.00000 0.04641 0.00000 0.00000 C45 0.33476 0.74211 0.47662 1.00000 0.02739 0.02633 0.02847 -0.00058 0.00988 -0.00010 0.02750 0.00844 0.00018 0.00016 0.00022 0.00000 0.00196 0.00195 0.00205 0.00160 0.00165 0.00156 0.00084 C46 0.33392 0.70458 0.42089 1.00000 0.02878 0.02328 0.02792 0.00169 0.01056 0.00007 0.02662 0.00843 0.00017 0.00016 0.00022 0.00000 0.00197 0.00188 0.00201 0.00156 0.00162 0.00155 0.00082 C47 0.37132 0.70705 0.38509 1.00000 0.03370 0.03305 0.03911 -0.00351 0.01911 -0.01064 0.03366 0.00919 0.00019 0.00018 0.00024 0.00000 0.00221 0.00225 0.00241 0.00185 0.00191 0.00180 0.00096 H47 0.39945 0.73403 0.39522 1.00000 0.04039 0.00000 0.00000 C48 0.36673 0.66977 0.33491 1.00000 0.04144 0.03615 0.04506 -0.00396 0.02773 -0.00688 0.03753 0.00978 0.00020 0.00018 0.00026 0.00000 0.00242 0.00239 0.00260 0.00200 0.00212 0.00192 0.00103 H48 0.39173 0.67092 0.30960 1.00000 0.04504 0.00000 0.00000 C49 0.32594 0.63044 0.32086 1.00000 0.03829 0.03094 0.03428 -0.00509 0.02069 -0.00461 0.03241 0.00896 0.00019 0.00017 0.00024 0.00000 0.00229 0.00218 0.00228 0.00181 0.00190 0.00178 0.00093 H49 0.32231 0.60460 0.28583 1.00000 0.03890 0.00000 0.00000 C50 0.29077 0.62965 0.35881 1.00000 0.02582 0.02263 0.02504 0.00024 0.00930 -0.00104 0.02451 0.00810 0.00017 0.00015 0.00021 0.00000 0.00187 0.00184 0.00193 0.00153 0.00156 0.00150 0.00079 C51 0.24854 0.58725 0.35427 1.00000 0.02602 0.02245 0.02235 -0.00052 0.00963 -0.00006 0.02339 0.00798 0.00017 0.00015 0.00021 0.00000 0.00191 0.00183 0.00191 0.00149 0.00157 0.00150 0.00078 C52 0.13968 0.55702 0.40435 1.00000 0.02568 0.02263 0.02293 -0.00134 0.00808 -0.00018 0.02398 0.00794 0.00017 0.00015 0.00021 0.00000 0.00187 0.00186 0.00193 0.00151 0.00158 0.00148 0.00079 C53 0.11542 0.51521 0.43559 1.00000 0.02419 0.02001 0.02523 -0.00191 0.01074 0.00211 0.02268 0.00799 0.00016 0.00015 0.00021 0.00000 0.00178 0.00176 0.00192 0.00148 0.00155 0.00145 0.00077 C54 0.05814 0.50808 0.42201 1.00000 0.02344 0.02621 0.02956 0.00066 0.00972 0.00495 0.02641 0.00841 0.00017 0.00016 0.00022 0.00000 0.00185 0.00198 0.00211 0.00164 0.00165 0.00156 0.00084 H54 0.03014 0.52969 0.38896 1.00000 0.03169 0.00000 0.00000 C55 0.04258 0.46863 0.45780 1.00000 0.02221 0.02806 0.03778 -0.00012 0.01280 0.00044 0.02884 0.00874 0.00018 0.00016 0.00023 0.00000 0.00189 0.00207 0.00233 0.00175 0.00173 0.00158 0.00088 H55 0.00327 0.46281 0.44936 1.00000 0.03461 0.00000 0.00000 C56 0.08344 0.43754 0.50569 1.00000 0.02161 0.02997 0.03281 0.00237 0.01360 0.00107 0.02710 0.00840 0.00016 0.00016 0.00022 0.00000 0.00182 0.00209 0.00217 0.00170 0.00166 0.00157 0.00085 H56 0.07306 0.41155 0.53232 1.00000 0.03253 0.00000 0.00000 C57 0.14036 0.44526 0.51397 1.00000 0.02171 0.02188 0.02461 -0.00076 0.01027 0.00113 0.02223 0.00790 0.00016 0.00015 0.00021 0.00000 0.00172 0.00180 0.00190 0.00149 0.00151 0.00144 0.00076 C58 0.18788 0.41026 0.55616 1.00000 0.02174 0.02107 0.02601 -0.00027 0.01125 0.00003 0.02224 0.00792 0.00016 0.00015 0.00021 0.00000 0.00176 0.00179 0.00196 0.00150 0.00155 0.00144 0.00077 C59 0.32972 0.38954 0.59963 1.00000 0.02388 0.02351 0.02308 0.00276 0.00893 0.00099 0.02340 0.00807 0.00017 0.00015 0.00021 0.00000 0.00181 0.00185 0.00193 0.00151 0.00156 0.00147 0.00079 C60 0.37042 0.34594 0.60416 1.00000 0.01996 0.02415 0.02445 0.00337 0.00790 0.00069 0.02292 0.00797 0.00016 0.00015 0.00021 0.00000 0.00170 0.00184 0.00191 0.00152 0.00150 0.00145 0.00077 C61 0.42670 0.34527 0.65124 1.00000 0.02324 0.03336 0.03337 -0.00259 0.00653 0.00064 0.03108 0.00884 0.00017 0.00018 0.00024 0.00000 0.00192 0.00220 0.00225 0.00181 0.00170 0.00166 0.00092 H61 0.44084 0.37180 0.68619 1.00000 0.03730 0.00000 0.00000 C62 0.46124 0.30482 0.64548 1.00000 0.02186 0.03949 0.04777 -0.00146 0.00612 0.00487 0.03826 0.00963 0.00019 0.00019 0.00027 0.00000 0.00202 0.00245 0.00268 0.00206 0.00189 0.00177 0.00106 H62 0.50025 0.30380 0.67602 1.00000 0.04591 0.00000 0.00000 C63 0.43995 0.26607 0.59619 1.00000 0.02493 0.03232 0.04411 0.00223 0.01237 0.00858 0.03387 0.00938 0.00018 0.00018 0.00025 0.00000 0.00198 0.00221 0.00253 0.00188 0.00184 0.00171 0.00097 H63 0.46395 0.23871 0.59099 1.00000 0.04065 0.00000 0.00000 C64 0.38246 0.26778 0.55404 1.00000 0.02332 0.02473 0.02880 0.00283 0.01202 0.00103 0.02493 0.00836 0.00017 0.00016 0.00022 0.00000 0.00178 0.00186 0.00201 0.00157 0.00157 0.00150 0.00080 C65 0.35190 0.22654 0.50264 1.00000 0.03003 0.02080 0.03500 0.00452 0.01973 0.00315 0.02641 0.00890 0.00018 0.00016 0.00023 0.00000 0.00195 0.00186 0.00219 0.00160 0.00172 0.00153 0.00083 C66 0.22926 0.19263 0.37476 1.00000 0.03986 0.02404 0.02348 -0.00309 0.01322 -0.00201 0.02867 0.00861 0.00019 0.00016 0.00022 0.00000 0.00225 0.00195 0.00197 0.00157 0.00171 0.00167 0.00087 C67 0.18757 0.14875 0.35376 1.00000 0.03770 0.02178 0.02674 -0.00150 0.01185 0.00002 0.02873 0.00864 0.00019 0.00016 0.00022 0.00000 0.00216 0.00189 0.00198 0.00157 0.00169 0.00162 0.00086 C68 0.14822 0.14080 0.28634 1.00000 0.04622 0.02976 0.02599 -0.00099 0.00611 -0.00009 0.03601 0.00911 0.00020 0.00018 0.00024 0.00000 0.00254 0.00217 0.00212 0.00175 0.00189 0.00186 0.00100 H68 0.14694 0.16340 0.24872 1.00000 0.04321 0.00000 0.00000 C69 0.11084 0.09875 0.27576 1.00000 0.04057 0.03087 0.02884 -0.00588 0.00265 0.00086 0.03628 0.00916 0.00020 0.00018 0.00024 0.00000 0.00241 0.00224 0.00220 0.00179 0.00191 0.00186 0.00101 H69 0.08377 0.09194 0.22995 1.00000 0.04354 0.00000 0.00000 C70 0.11233 0.06677 0.33051 1.00000 0.03273 0.02799 0.03130 -0.00740 0.00613 -0.00382 0.03226 0.00859 0.00019 0.00017 0.00023 0.00000 0.00217 0.00210 0.00217 0.00173 0.00177 0.00174 0.00093 H70 0.08615 0.03836 0.32355 1.00000 0.03871 0.00000 0.00000 C71 0.15334 0.07721 0.39652 1.00000 0.02767 0.02212 0.03231 -0.00437 0.01118 0.00139 0.02732 0.00838 0.00017 0.00016 0.00023 0.00000 0.00194 0.00188 0.00202 0.00159 0.00163 0.00153 0.00083 C72 0.16057 0.04508 0.46012 1.00000 0.03219 0.02229 0.03250 -0.00520 0.01475 0.00045 0.02818 0.00859 0.00018 0.00016 0.00023 0.00000 0.00205 0.00190 0.00205 0.00161 0.00170 0.00157 0.00084 C73 0.12180 0.00666 0.46119 1.00000 0.03987 0.03384 0.03971 -0.00762 0.01704 -0.01043 0.03712 0.00961 0.00021 0.00018 0.00026 0.00000 0.00239 0.00233 0.00241 0.00191 0.00201 0.00189 0.00101 H73 0.08883 -0.00025 0.42055 1.00000 0.04454 0.00000 0.00000 C74 0.13194 -0.02162 0.52271 1.00000 0.05323 0.03858 0.04935 -0.00548 0.02712 -0.01683 0.04471 0.01054 0.00023 0.00020 0.00028 0.00000 0.00278 0.00253 0.00277 0.00214 0.00230 0.00218 0.00115 H74 0.10567 -0.04785 0.52502 1.00000 0.05365 0.00000 0.00000 C75 0.18036 -0.01122 0.58012 1.00000 0.05806 0.03197 0.03803 0.00324 0.02273 -0.00458 0.04125 0.01041 0.00023 0.00019 0.00027 0.00000 0.00286 0.00233 0.00245 0.00198 0.00217 0.00210 0.00109 H75 0.18847 -0.03044 0.62257 1.00000 0.04950 0.00000 0.00000 C76 0.21708 0.02770 0.57507 1.00000 0.04703 0.02784 0.03046 0.00060 0.01334 -0.00180 0.03536 0.00972 0.00021 0.00017 0.00024 0.00000 0.00253 0.00216 0.00223 0.00177 0.00197 0.00186 0.00098 H76 0.25069 0.03466 0.61488 1.00000 0.04243 0.00000 0.00000 N41 0.29929 0.73048 0.51077 1.00000 0.02895 0.02602 0.03240 -0.00315 0.01200 -0.00064 0.02892 0.00711 0.00015 0.00014 0.00019 0.00000 0.00174 0.00171 0.00190 0.00143 0.00150 0.00139 0.00074 N42 0.29467 0.66624 0.40766 1.00000 0.02613 0.02033 0.02533 0.00217 0.01055 0.00031 0.02362 0.00671 0.00014 0.00013 0.00017 0.00000 0.00164 0.00157 0.00169 0.00129 0.00137 0.00127 0.00067 N43 0.24705 0.54461 0.31593 1.00000 0.03760 0.02486 0.03830 -0.00785 0.02163 -0.00727 0.03141 0.00712 0.00015 0.00013 0.00019 0.00000 0.00203 0.00180 0.00213 0.00155 0.00175 0.00153 0.00081 H43A 0.22391 0.51835 0.31521 1.00000 0.03769 0.00000 0.00000 H43B 0.26919 0.54259 0.29122 1.00000 0.03769 0.00000 0.00000 N44 0.21781 0.59449 0.39271 1.00000 0.02639 0.01803 0.02698 0.00151 0.01166 -0.00282 0.02328 0.00665 0.00014 0.00012 0.00018 0.00000 0.00166 0.00151 0.00170 0.00129 0.00139 0.00126 0.00067 N45 0.19065 0.54811 0.40368 1.00000 0.02564 0.01909 0.02649 -0.00027 0.01089 -0.00395 0.02336 0.00657 0.00014 0.00012 0.00017 0.00000 0.00162 0.00154 0.00172 0.00130 0.00137 0.00126 0.00067 N46 0.10947 0.60098 0.38180 1.00000 0.02730 0.02213 0.03495 0.00494 0.01179 0.00296 0.02803 0.00710 0.00015 0.00013 0.00019 0.00000 0.00178 0.00170 0.00202 0.00147 0.00157 0.00138 0.00076 H46A 0.12369 0.62696 0.36472 1.00000 0.03363 0.00000 0.00000 H46B 0.07528 0.60406 0.38397 1.00000 0.03363 0.00000 0.00000 N47 0.15570 0.48333 0.47957 1.00000 0.02208 0.02122 0.02403 -0.00156 0.01149 -0.00010 0.02158 0.00652 0.00013 0.00012 0.00017 0.00000 0.00152 0.00157 0.00166 0.00127 0.00133 0.00123 0.00065 N48 0.17662 0.36876 0.58919 1.00000 0.02126 0.02764 0.03263 0.00654 0.01201 0.00320 0.02658 0.00697 0.00014 0.00013 0.00018 0.00000 0.00165 0.00180 0.00195 0.00148 0.00148 0.00137 0.00074 H48A 0.20384 0.34596 0.61074 1.00000 0.03190 0.00000 0.00000 H48B 0.14198 0.36420 0.58942 1.00000 0.03190 0.00000 0.00000 N49 0.23797 0.42012 0.55313 1.00000 0.02161 0.02220 0.02607 -0.00066 0.00924 0.00242 0.02316 0.00663 0.00014 0.00013 0.00017 0.00000 0.00154 0.00160 0.00169 0.00131 0.00134 0.00125 0.00067 N50 0.27556 0.37703 0.57344 1.00000 0.02047 0.02289 0.02480 0.00052 0.00842 0.00206 0.02269 0.00659 0.00013 0.00013 0.00017 0.00000 0.00151 0.00156 0.00165 0.00132 0.00132 0.00124 0.00066 N51 0.35156 0.43742 0.61891 1.00000 0.02253 0.02393 0.03608 -0.00247 0.00710 0.00043 0.02855 0.00688 0.00015 0.00013 0.00019 0.00000 0.00169 0.00173 0.00203 0.00150 0.00152 0.00136 0.00077 H51A 0.32869 0.46460 0.61447 1.00000 0.03426 0.00000 0.00000 H51B 0.38889 0.44192 0.63612 1.00000 0.03426 0.00000 0.00000 N52 0.34859 0.30727 0.55866 1.00000 0.01864 0.02351 0.02587 0.00210 0.00942 -0.00012 0.02232 0.00657 0.00013 0.00013 0.00017 0.00000 0.00147 0.00159 0.00170 0.00130 0.00130 0.00122 0.00066 N53 0.37879 0.18123 0.50007 1.00000 0.03756 0.02539 0.05110 -0.00264 0.02124 0.00560 0.03661 0.00839 0.00017 0.00014 0.00022 0.00000 0.00210 0.00185 0.00248 0.00171 0.00190 0.00158 0.00089 H53A 0.36007 0.15560 0.47198 1.00000 0.04394 0.00000 0.00000 H53B 0.41513 0.17716 0.52649 1.00000 0.04394 0.00000 0.00000 N54 0.29820 0.23552 0.46516 1.00000 0.02937 0.02201 0.02832 -0.00113 0.01398 -0.00270 0.02561 0.00688 0.00014 0.00013 0.00018 0.00000 0.00169 0.00160 0.00178 0.00135 0.00143 0.00131 0.00070 N55 0.26764 0.18905 0.43721 1.00000 0.03257 0.02110 0.02787 -0.00244 0.01492 -0.00334 0.02610 0.00690 0.00015 0.00013 0.00018 0.00000 0.00178 0.00160 0.00174 0.00133 0.00145 0.00134 0.00071 N56 0.22449 0.23307 0.33152 1.00000 0.07466 0.02837 0.02678 0.00405 0.00856 -0.01097 0.04612 0.00854 0.00020 0.00015 0.00021 0.00000 0.00305 0.00202 0.00206 0.00163 0.00204 0.00200 0.00109 H56A 0.24849 0.25974 0.34494 1.00000 0.05534 0.00000 0.00000 H56B 0.19732 0.23315 0.28949 1.00000 0.05534 0.00000 0.00000 N57 0.19023 0.11697 0.40682 1.00000 0.03215 0.02169 0.02266 -0.00334 0.00896 -0.00070 0.02581 0.00672 0.00015 0.00013 0.00017 0.00000 0.00176 0.00163 0.00163 0.00130 0.00139 0.00133 0.00070 N58 0.20756 0.05600 0.51687 1.00000 0.03276 0.02282 0.02730 0.00010 0.01182 0.00077 0.02740 0.00704 0.00015 0.00013 0.00018 0.00000 0.00178 0.00165 0.00175 0.00136 0.00146 0.00137 0.00072 O1 -0.01642 0.93131 0.22721 1.00000 0.02387 0.04346 0.05175 -0.02002 0.01457 -0.00661 0.03950 0.00591 0.00012 0.00013 0.00018 0.00000 0.00149 0.00185 0.00206 0.00160 0.00144 0.00135 0.00078 O2 0.05605 0.88141 0.21285 1.00000 0.03862 0.03999 0.05222 -0.01764 0.01312 0.00656 0.04461 0.00657 0.00014 0.00013 0.00019 0.00000 0.00183 0.00186 0.00214 0.00162 0.00162 0.00149 0.00085 O3 0.07505 0.93199 0.31407 1.00000 0.04001 0.03474 0.02702 -0.00148 0.00526 -0.00387 0.03592 0.00579 0.00013 0.00012 0.00015 0.00000 0.00175 0.00170 0.00157 0.00132 0.00135 0.00139 0.00071 O4 0.05841 0.97400 0.20722 1.00000 0.04259 0.04311 0.03603 0.00647 0.01121 -0.00891 0.04149 0.00656 0.00014 0.00013 0.00017 0.00000 0.00188 0.00190 0.00184 0.00149 0.00153 0.00152 0.00079 Cl1 0.04383 0.92941 0.24045 1.00000 0.02357 0.02676 0.02912 -0.00490 0.00798 -0.00191 0.02696 0.00192 0.00004 0.00004 0.00005 0.00000 0.00047 0.00049 0.00052 0.00041 0.00040 0.00038 0.00021 O11 0.01458 0.60415 -0.03036 1.00000 0.10105 0.10819 0.04884 -0.03329 -0.00694 0.04998 0.09578 0.00979 0.00022 0.00021 0.00023 0.00000 0.00363 0.00386 0.00251 0.00258 0.00241 0.00311 0.00181 O12 -0.04376 0.61785 0.03585 1.00000 0.03022 0.04594 0.13336 0.03256 0.01949 0.00249 0.07282 0.00925 0.00015 0.00015 0.00028 0.00000 0.00187 0.00227 0.00405 0.00245 0.00223 0.00165 0.00137 O13 0.02343 0.67934 0.03515 1.00000 0.05652 0.02959 0.10681 0.01171 0.05209 0.00573 0.05805 0.00877 0.00016 0.00013 0.00024 0.00000 0.00229 0.00176 0.00335 0.00192 0.00237 0.00162 0.00108 O14 0.05329 0.59882 0.09102 1.00000 0.03329 0.05580 0.04563 0.02002 0.01313 0.01114 0.04529 0.00737 0.00013 0.00014 0.00018 0.00000 0.00174 0.00217 0.00202 0.00170 0.00154 0.00157 0.00086 Cl11 0.01169 0.62419 0.03256 1.00000 0.03123 0.02838 0.04036 0.00039 0.00810 0.00632 0.03475 0.00226 0.00005 0.00004 0.00006 0.00000 0.00054 0.00052 0.00062 0.00046 0.00047 0.00043 0.00024 O21 0.21177 0.35035 0.26516 1.00000 0.04007 0.02724 0.03748 0.00127 0.01529 -0.00366 0.03463 0.00623 0.00013 0.00011 0.00016 0.00000 0.00175 0.00157 0.00176 0.00132 0.00145 0.00132 0.00070 O22 0.17862 0.39065 0.15446 1.00000 0.06679 0.04155 0.02398 -0.00743 0.01404 -0.00865 0.04485 0.00651 0.00016 0.00013 0.00016 0.00000 0.00230 0.00192 0.00162 0.00140 0.00159 0.00170 0.00085 O23 0.27442 0.39988 0.22897 1.00000 0.04057 0.04344 0.07764 0.00892 0.03429 0.00080 0.05032 0.00787 0.00014 0.00014 0.00021 0.00000 0.00190 0.00201 0.00271 0.00187 0.00190 0.00158 0.00093 O24 0.20202 0.44246 0.25435 1.00000 0.05072 0.02666 0.03656 -0.00784 0.02587 -0.00461 0.03519 0.00630 0.00014 0.00011 0.00016 0.00000 0.00192 0.00155 0.00176 0.00132 0.00155 0.00138 0.00072 Cl21 0.21715 0.39554 0.22635 1.00000 0.03172 0.02528 0.02866 -0.00430 0.01392 -0.00353 0.02775 0.00202 0.00004 0.00004 0.00005 0.00000 0.00052 0.00048 0.00052 0.00040 0.00043 0.00040 0.00021 O31_a -0.01870 0.12440 0.04712 0.82120 0.03392 0.03672 0.07812 -0.01676 0.01139 -0.00811 0.05218 0.00906 0.00020 0.00019 0.00035 0.00876 0.00241 0.00255 0.00390 0.00252 0.00249 0.00194 0.00150 O32_a 0.07303 0.15115 0.12051 0.82120 0.02497 0.05211 0.03434 0.00009 0.00951 0.00418 0.03753 0.01420 0.00022 0.00029 0.00038 0.00876 0.00206 0.00383 0.00318 0.00239 0.00185 0.00200 0.00157 O33_a -0.00701 0.17713 0.14417 0.82120 0.04777 0.11663 0.04617 -0.00706 0.03078 0.01173 0.06636 0.01189 0.00021 0.00030 0.00025 0.00876 0.00266 0.00519 0.00272 0.00289 0.00226 0.00299 0.00181 O34_a 0.00804 0.21234 0.04925 0.82120 0.05145 0.04695 0.07059 0.02710 0.01450 -0.00456 0.05856 0.01189 0.00022 0.00020 0.00034 0.00876 0.00282 0.00267 0.00380 0.00258 0.00263 0.00217 0.00160 Cl31_a 0.01403 0.16608 0.08991 0.82120 0.02349 0.02480 0.02751 0.00064 0.01128 -0.00006 0.02472 0.00773 0.00018 0.00014 0.00020 0.00876 0.00102 0.00103 0.00102 0.00083 0.00087 0.00086 0.00059 O36_b -0.00171 0.21554 0.08604 0.17880 0.04740 0.04862 0.06625 -0.00091 -0.00028 0.01613 0.06007 0.04521 0.00102 0.00073 0.00145 0.00876 0.00785 0.00651 0.00902 0.00657 0.00808 0.00656 0.00476 O37_b -0.00144 0.13438 0.13710 0.17880 0.03341 0.08704 0.03829 0.01928 0.01035 -0.02755 0.05371 0.04248 0.00083 0.00109 0.00097 0.00876 0.00750 0.00946 0.00712 0.00775 0.00641 0.00807 0.00469 O38_b -0.00890 0.13910 0.02013 0.17880 0.02320 0.05611 0.03286 0.00130 0.01337 0.00616 0.03652 0.03671 0.00083 0.00090 0.00091 0.00876 0.00705 0.00882 0.00661 0.00649 0.00587 0.00688 0.00390 O39_b 0.07608 0.16246 0.10784 0.17880 0.02649 0.04404 0.03195 -0.00276 0.01828 -0.00412 0.03202 0.06116 0.00086 0.00133 0.00168 0.00876 0.00591 0.01000 0.00928 0.00820 0.00587 0.00626 0.00465 Cl36_b 0.01491 0.16215 0.08765 0.17880 0.02802 0.04250 0.03716 0.00382 0.01784 0.00417 0.03424 0.04073 0.00092 0.00075 0.00101 0.00876 0.00460 0.00502 0.00473 0.00430 0.00415 0.00438 0.00291 O41 0.35409 0.12933 0.25295 1.00000 0.03518 0.05785 0.04162 -0.00563 0.01763 -0.00158 0.04389 0.00682 0.00013 0.00014 0.00018 0.00000 0.00175 0.00221 0.00195 0.00168 0.00154 0.00156 0.00082 O42 0.27597 0.07198 0.22501 1.00000 0.05213 0.03167 0.06974 0.00254 0.02193 -0.00314 0.05131 0.00740 0.00016 0.00013 0.00021 0.00000 0.00216 0.00177 0.00255 0.00171 0.00195 0.00158 0.00092 O43 0.30609 0.11955 0.33088 1.00000 0.05526 0.06564 0.03659 0.01746 0.02356 0.00802 0.05060 0.00790 0.00016 0.00015 0.00018 0.00000 0.00221 0.00244 0.00188 0.00174 0.00171 0.00187 0.00092 O44 0.26202 0.16387 0.22392 1.00000 0.04090 0.03081 0.03443 -0.00079 0.01037 0.00068 0.03636 0.00627 0.00013 0.00012 0.00016 0.00000 0.00176 0.00162 0.00173 0.00135 0.00144 0.00136 0.00072 Cl41 0.29952 0.12084 0.25850 1.00000 0.03421 0.03590 0.03402 0.00245 0.01267 0.00150 0.03467 0.00229 0.00005 0.00004 0.00006 0.00000 0.00056 0.00057 0.00058 0.00047 0.00047 0.00045 0.00024 O51_a 0.48067 0.93400 0.70056 0.73241 0.03170 0.07473 0.08236 0.02325 0.02397 -0.00273 0.06207 0.01417 0.00022 0.00025 0.00037 0.00839 0.00265 0.00394 0.00456 0.00349 0.00283 0.00259 0.00188 O52_a 0.43563 0.85645 0.71600 0.73241 0.06279 0.04435 0.05815 0.00461 0.00164 0.00140 0.06091 0.01397 0.00036 0.00024 0.00039 0.00839 0.00440 0.00291 0.00440 0.00285 0.00360 0.00270 0.00196 O53_a 0.43983 0.93056 0.78521 0.73241 0.05839 0.12879 0.05267 -0.03643 0.01958 -0.01538 0.08018 0.01186 0.00026 0.00032 0.00030 0.00839 0.00362 0.00558 0.00332 0.00360 0.00277 0.00370 0.00222 O54_a 0.38110 0.93135 0.66763 0.73241 0.03472 0.05716 0.05750 0.01794 0.00735 0.01062 0.05250 0.02312 0.00032 0.00048 0.00061 0.00839 0.00282 0.00497 0.00406 0.00327 0.00264 0.00275 0.00224 Cl51_a 0.43415 0.91200 0.71580 0.73241 0.02681 0.03684 0.04177 0.00235 0.01027 0.00044 0.03580 0.00891 0.00019 0.00019 0.00023 0.00839 0.00118 0.00124 0.00126 0.00099 0.00091 0.00089 0.00066 O56_b 0.46399 0.90914 0.65554 0.26759 0.04773 0.06684 0.06853 0.01294 0.01774 -0.00925 0.06205 0.03641 0.00066 0.00067 0.00085 0.00839 0.00679 0.00814 0.00740 0.00619 0.00601 0.00638 0.00353 O57_b 0.46590 0.95507 0.75860 0.26759 0.06134 0.06984 0.06462 0.00205 -0.00186 -0.01894 0.07233 0.02687 0.00073 0.00060 0.00085 0.00839 0.00736 0.00664 0.00722 0.00577 0.00638 0.00633 0.00430 O58_b 0.44732 0.86444 0.74469 0.26759 0.05422 0.06021 0.06809 0.02861 0.00712 -0.00556 0.06518 0.04282 0.00100 0.00070 0.00105 0.00839 0.00837 0.00685 0.00938 0.00693 0.00798 0.00675 0.00457 O59_b 0.38046 0.92220 0.67649 0.26759 0.03906 0.05172 0.05692 -0.00134 0.00385 0.00028 0.05313 0.05661 0.00076 0.00131 0.00165 0.00839 0.00607 0.00939 0.00925 0.00793 0.00598 0.00638 0.00493 Cl56_b 0.44108 0.91387 0.71014 0.26759 0.04871 0.05662 0.06197 0.01149 0.00625 0.00202 0.05975 0.03149 0.00068 0.00064 0.00080 0.00839 0.00471 0.00416 0.00435 0.00352 0.00349 0.00379 0.00282 O61 0.43147 0.32440 0.40575 1.00000 0.02597 0.05827 0.11419 -0.03412 0.01637 -0.00355 0.06879 0.00747 0.00014 0.00016 0.00025 0.00000 0.00177 0.00247 0.00360 0.00244 0.00202 0.00167 0.00129 O62 0.52292 0.29363 0.46694 1.00000 0.09774 0.08808 0.09220 -0.01129 -0.00757 0.04919 0.10468 0.01107 0.00023 0.00021 0.00029 0.00000 0.00377 0.00352 0.00381 0.00292 0.00303 0.00305 0.00193 O63 0.48508 0.36175 0.51403 1.00000 0.15670 0.06225 0.04965 -0.01246 0.05491 -0.00798 0.08472 0.01021 0.00025 0.00018 0.00022 0.00000 0.00479 0.00278 0.00254 0.00213 0.00291 0.00290 0.00153 O64 0.50713 0.37626 0.41648 1.00000 0.05658 0.09345 0.06648 -0.00560 0.02679 -0.02710 0.07098 0.00856 0.00018 0.00019 0.00023 0.00000 0.00249 0.00322 0.00277 0.00242 0.00220 0.00232 0.00122 Cl61 0.48650 0.33684 0.45357 1.00000 0.03501 0.04338 0.04123 -0.00615 0.01144 0.00261 0.04060 0.00240 0.00005 0.00005 0.00006 0.00000 0.00059 0.00065 0.00066 0.00053 0.00051 0.00050 0.00027 O71_a 0.55150 0.18705 0.61196 0.46126 0.05170 0.05404 0.12768 -0.00213 0.03583 -0.01328 0.07699 0.02251 0.00044 0.00034 0.00074 0.00619 0.00539 0.00448 0.00786 0.00517 0.00548 0.00403 0.00289 O72_a 0.57383 0.10098 0.63713 0.46126 0.05990 0.09569 0.10252 0.03757 0.01732 0.03725 0.08957 0.02551 0.00044 0.00046 0.00066 0.00619 0.00518 0.00600 0.00654 0.00572 0.00520 0.00493 0.00320 O73_a 0.47846 0.13247 0.60045 0.46126 0.02954 0.05744 0.14263 0.04040 0.03442 0.00637 0.07574 0.02186 0.00031 0.00036 0.00062 0.00619 0.00369 0.00499 0.00695 0.00502 0.00424 0.00336 0.00275 O74_a 0.52720 0.12421 0.52344 0.46126 0.12764 0.12574 0.08554 0.00077 0.03701 0.02475 0.11358 0.02753 0.00061 0.00057 0.00054 0.00619 0.00746 0.00757 0.00531 0.00556 0.00534 0.00676 0.00348 Cl71_a 0.53226 0.13348 0.59541 0.46126 0.03882 0.02334 0.06592 0.00277 0.02581 0.00769 0.04083 0.01818 0.00039 0.00030 0.00049 0.00619 0.00255 0.00195 0.00293 0.00204 0.00216 0.00172 0.00142 O76_b 0.52337 0.17979 0.56658 0.53874 0.09277 0.05731 0.08865 0.02032 0.01904 0.02822 0.08361 0.02386 0.00047 0.00034 0.00056 0.00619 0.00622 0.00443 0.00598 0.00434 0.00501 0.00433 0.00273 O77_b 0.53718 0.12792 0.67253 0.53874 0.11568 0.11003 0.08381 0.00336 0.05840 -0.01578 0.09701 0.02073 0.00047 0.00042 0.00046 0.00619 0.00635 0.00634 0.00477 0.00462 0.00471 0.00537 0.00279 O78_b 0.49599 0.09157 0.55475 0.53874 0.09271 0.10135 0.13790 -0.01882 0.02116 -0.04124 0.11664 0.01810 0.00046 0.00044 0.00064 0.00619 0.00571 0.00603 0.00675 0.00564 0.00572 0.00530 0.00347 O79_b 0.58549 0.11596 0.59836 0.53874 0.06933 0.07847 0.10185 0.01499 0.04138 0.02804 0.08040 0.02113 0.00036 0.00038 0.00058 0.00619 0.00452 0.00561 0.00652 0.00497 0.00452 0.00406 0.00257 Cl76_b 0.53102 0.12891 0.60157 0.53874 0.03884 0.05617 0.06575 0.02040 0.02234 0.00435 0.05269 0.01819 0.00038 0.00033 0.00047 0.00619 0.00236 0.00302 0.00252 0.00204 0.00195 0.00200 0.00160 C101 0.21750 0.90684 0.42855 1.00000 0.06934 0.06796 0.07456 -0.01092 0.01572 -0.00155 0.07365 0.01367 0.00030 0.00027 0.00035 0.00000 0.00420 0.00416 0.00402 0.00332 0.00362 0.00345 0.00179 H10A 0.23785 0.93310 0.46413 1.00000 0.11047 0.00000 0.00000 H10B 0.24035 0.87447 0.43627 1.00000 0.11047 0.00000 0.00000 H10C 0.18051 0.89895 0.43217 1.00000 0.11047 0.00000 0.00000 N101 0.20822 0.92778 0.35835 1.00000 0.04570 0.05477 0.07716 -0.01794 0.02783 -0.00629 0.05772 0.00979 0.00020 0.00020 0.00028 0.00000 0.00258 0.00284 0.00333 0.00256 0.00250 0.00225 0.00121 O101 0.20292 0.97488 0.35019 1.00000 0.06023 0.05096 0.08707 -0.01910 0.02357 -0.00242 0.06707 0.00855 0.00018 0.00016 0.00025 0.00000 0.00258 0.00238 0.00322 0.00221 0.00237 0.00203 0.00117 O102 0.20485 0.89616 0.31232 1.00000 0.09735 0.06574 0.09980 -0.02841 0.06176 -0.00780 0.08040 0.01010 0.00022 0.00018 0.00027 0.00000 0.00355 0.00287 0.00361 0.00266 0.00311 0.00256 0.00142 C111 0.46696 0.78774 0.20756 1.00000 0.05950 0.21517 0.11037 0.07267 0.04729 0.02888 0.12379 0.02182 0.00030 0.00046 0.00049 0.00000 0.00422 0.00987 0.00652 0.00674 0.00452 0.00542 0.00356 H11C 0.46605 0.80416 0.16379 1.00000 0.18568 0.00000 0.00000 H11D 0.47940 0.75094 0.20911 1.00000 0.18568 0.00000 0.00000 H11E 0.49375 0.80698 0.24774 1.00000 0.18568 0.00000 0.00000 N111 0.41025 0.78940 0.21060 1.00000 0.04537 0.05212 0.05027 0.01129 0.02009 0.00076 0.04854 0.00947 0.00018 0.00018 0.00024 0.00000 0.00242 0.00266 0.00265 0.00216 0.00211 0.00206 0.00106 O111 0.37369 0.81565 0.16891 1.00000 0.05261 0.05724 0.05909 0.02200 0.01798 0.00448 0.05703 0.00843 0.00016 0.00016 0.00021 0.00000 0.00224 0.00241 0.00250 0.00198 0.00195 0.00187 0.00102 O112 0.40276 0.76055 0.25346 1.00000 0.08530 0.06090 0.08505 0.03998 0.03927 0.00856 0.07482 0.01048 0.00020 0.00017 0.00025 0.00000 0.00316 0.00270 0.00328 0.00243 0.00267 0.00234 0.00133 C121 0.30044 0.83656 0.26575 1.00000 0.04942 0.08905 0.07285 -0.02120 0.02084 0.00572 0.07089 0.01248 0.00026 0.00026 0.00037 0.00000 0.00347 0.00445 0.00435 0.00360 0.00316 0.00311 0.00176 H12A 0.27669 0.86325 0.27662 1.00000 0.10634 0.00000 0.00000 H12B 0.31021 0.84856 0.22600 1.00000 0.10634 0.00000 0.00000 H12C 0.33559 0.83120 0.30686 1.00000 0.10634 0.00000 0.00000 N121 0.26844 0.78617 0.24727 1.00000 0.03825 0.07547 0.04529 0.02137 0.01896 0.01666 0.05198 0.01026 0.00018 0.00020 0.00024 0.00000 0.00234 0.00315 0.00255 0.00237 0.00206 0.00216 0.00113 O121 0.25487 0.77003 0.18752 1.00000 0.06079 0.08779 0.05222 -0.00026 0.01926 -0.00405 0.06736 0.00880 0.00018 0.00019 0.00022 0.00000 0.00261 0.00321 0.00249 0.00227 0.00215 0.00230 0.00116 O122 0.25739 0.76400 0.29242 1.00000 0.07521 0.14404 0.07550 0.05375 0.04075 0.01925 0.09455 0.01216 0.00021 0.00024 0.00026 0.00000 0.00319 0.00474 0.00323 0.00330 0.00273 0.00311 0.00173 C131 0.17714 0.65695 0.17036 1.00000 0.04677 0.05378 0.06628 -0.00379 0.01095 -0.00226 0.05839 0.01192 0.00024 0.00024 0.00032 0.00000 0.00312 0.00341 0.00374 0.00295 0.00276 0.00263 0.00145 H13C 0.20052 0.67873 0.21013 1.00000 0.08758 0.00000 0.00000 H13D 0.16624 0.62431 0.18794 1.00000 0.08758 0.00000 0.00000 H13E 0.14262 0.67648 0.14238 1.00000 0.08758 0.00000 0.00000 N131 0.21004 0.64403 0.12649 1.00000 0.04021 0.05143 0.05985 0.01697 0.00815 -0.00598 0.05338 0.00948 0.00019 0.00018 0.00025 0.00000 0.00241 0.00268 0.00294 0.00229 0.00216 0.00204 0.00116 O131 0.25392 0.61940 0.15319 1.00000 0.05337 0.07811 0.06971 0.02573 0.01595 0.01411 0.06894 0.00949 0.00018 0.00018 0.00023 0.00000 0.00244 0.00302 0.00288 0.00237 0.00215 0.00217 0.00121 O132 0.19146 0.65868 0.06569 1.00000 0.06792 0.10765 0.06095 0.03694 0.01194 0.00426 0.08216 0.01025 0.00020 0.00021 0.00024 0.00000 0.00290 0.00386 0.00279 0.00274 0.00232 0.00269 0.00146 C141 0.00773 0.67381 0.20727 1.00000 0.06956 0.04689 0.05705 0.00439 0.03401 -0.00674 0.05479 0.01177 0.00024 0.00022 0.00031 0.00000 0.00345 0.00313 0.00352 0.00268 0.00301 0.00270 0.00140 H14A 0.00930 0.63628 0.21945 1.00000 0.08218 0.00000 0.00000 H14B -0.01623 0.67850 0.15758 1.00000 0.08218 0.00000 0.00000 H14C -0.00860 0.69380 0.23643 1.00000 0.08218 0.00000 0.00000 N141 0.06557 0.69301 0.21975 1.00000 0.06776 0.03771 0.03584 0.00133 0.02013 -0.01071 0.04679 0.00872 0.00020 0.00016 0.00022 0.00000 0.00285 0.00230 0.00233 0.00186 0.00215 0.00208 0.00104 O141 0.07151 0.73293 0.19018 1.00000 0.08336 0.04774 0.06003 0.02023 0.01895 -0.01288 0.06580 0.00866 0.00019 0.00015 0.00022 0.00000 0.00299 0.00230 0.00261 0.00197 0.00227 0.00209 0.00117 O142 0.10621 0.66796 0.25937 1.00000 0.07025 0.04869 0.03833 0.01091 0.01578 -0.00240 0.05360 0.00781 0.00017 0.00015 0.00019 0.00000 0.00251 0.00220 0.00205 0.00171 0.00188 0.00191 0.00095 C151 0.05319 0.48018 0.14824 1.00000 0.04936 0.03531 0.03580 -0.00336 0.01814 -0.00081 0.03945 0.00964 0.00022 0.00018 0.00025 0.00000 0.00287 0.00252 0.00259 0.00199 0.00225 0.00213 0.00109 H15A 0.03901 0.49860 0.10296 1.00000 0.05917 0.00000 0.00000 H15B 0.02553 0.45313 0.14896 1.00000 0.05917 0.00000 0.00000 H15C 0.08995 0.46343 0.15482 1.00000 0.05917 0.00000 0.00000 N151 0.06084 0.51836 0.20539 1.00000 0.03674 0.03582 0.03608 0.00127 0.01066 0.00580 0.03698 0.00787 0.00016 0.00015 0.00020 0.00000 0.00211 0.00210 0.00217 0.00169 0.00177 0.00170 0.00088 O151 0.10824 0.52430 0.24838 1.00000 0.04372 0.10191 0.07567 -0.04623 -0.01041 0.02136 0.08291 0.00801 0.00017 0.00020 0.00024 0.00000 0.00227 0.00361 0.00309 0.00272 0.00214 0.00232 0.00159 O152 0.01929 0.54135 0.20676 1.00000 0.04459 0.03419 0.06818 0.01052 0.03228 0.01069 0.04571 0.00775 0.00014 0.00013 0.00020 0.00000 0.00194 0.00181 0.00248 0.00168 0.00185 0.00152 0.00086 C161 0.06405 0.31843 0.15099 1.00000 0.04948 0.05112 0.05456 0.00879 0.00916 -0.00536 0.05453 0.01159 0.00023 0.00022 0.00030 0.00000 0.00313 0.00323 0.00340 0.00261 0.00266 0.00248 0.00141 H16C 0.08777 0.34466 0.13923 1.00000 0.08180 0.00000 0.00000 H16D 0.04059 0.33602 0.17361 1.00000 0.08180 0.00000 0.00000 H16E 0.03911 0.30087 0.10795 1.00000 0.08180 0.00000 0.00000 N161 0.10126 0.27880 0.19953 1.00000 0.05137 0.03894 0.04408 -0.00251 0.00641 -0.01441 0.04794 0.00836 0.00019 0.00017 0.00023 0.00000 0.00263 0.00238 0.00256 0.00197 0.00210 0.00199 0.00106 O161 0.09398 0.26933 0.25368 1.00000 0.09371 0.07473 0.04750 0.00868 0.02562 -0.00865 0.07206 0.00933 0.00021 0.00018 0.00022 0.00000 0.00336 0.00301 0.00247 0.00218 0.00236 0.00254 0.00124 O162 0.13773 0.25764 0.18273 1.00000 0.05938 0.04345 0.05255 -0.00644 0.00973 -0.00776 0.05485 0.00743 0.00017 0.00015 0.00021 0.00000 0.00243 0.00216 0.00235 0.00178 0.00192 0.00180 0.00096 C171 0.45482 0.17632 0.38663 1.00000 0.04853 0.07436 0.04115 0.00982 0.00137 0.01203 0.05895 0.01223 0.00024 0.00025 0.00029 0.00000 0.00318 0.00404 0.00309 0.00278 0.00255 0.00283 0.00154 H17A 0.47763 0.19351 0.43101 1.00000 0.08843 0.00000 0.00000 H17B 0.48018 0.16341 0.36343 1.00000 0.08843 0.00000 0.00000 H17C 0.43378 0.14657 0.39610 1.00000 0.08843 0.00000 0.00000 N171 0.41354 0.21504 0.34000 1.00000 0.04470 0.04494 0.03780 -0.00113 0.00643 -0.00213 0.04495 0.00840 0.00018 0.00017 0.00022 0.00000 0.00241 0.00244 0.00233 0.00192 0.00193 0.00194 0.00100 O171 0.42454 0.23414 0.29150 1.00000 0.05395 0.05489 0.04204 0.00711 0.01136 -0.00314 0.05206 0.00755 0.00016 0.00015 0.00019 0.00000 0.00225 0.00230 0.00212 0.00176 0.00177 0.00182 0.00093 O172 0.37085 0.22656 0.35181 1.00000 0.04174 0.06186 0.05635 -0.01260 0.01484 -0.00094 0.05421 0.00747 0.00015 0.00016 0.00020 0.00000 0.00205 0.00246 0.00241 0.00194 0.00181 0.00179 0.00096 C181_a 0.41300 0.49549 0.78840 0.59918 0.05521 0.06789 0.05462 -0.00691 0.01630 -0.00743 0.06033 0.04703 0.00075 0.00083 0.00089 0.00662 0.00576 0.00670 0.00736 0.00551 0.00496 0.00498 0.00343 H18A_a 0.43282 0.46407 0.78098 0.59918 0.09050 0.00662 0.00000 H18B_a 0.37511 0.48547 0.78764 0.59918 0.09050 0.00662 0.00000 H18C_a 0.43529 0.51128 0.83402 0.59918 0.09050 0.00662 0.00000 N181_a 0.40665 0.53397 0.73228 0.59918 0.03402 0.04707 0.05622 -0.00737 0.00650 -0.00323 0.04862 0.01547 0.00031 0.00029 0.00042 0.00662 0.00346 0.00386 0.00425 0.00319 0.00326 0.00311 0.00183 O181_a 0.35966 0.55204 0.70086 0.59918 0.04171 0.07253 0.07517 -0.00619 0.00614 0.00686 0.06747 0.03570 0.00058 0.00068 0.00067 0.00662 0.00431 0.00897 0.00547 0.00479 0.00385 0.00441 0.00350 O182_a 0.44863 0.54522 0.71941 0.59918 0.04894 0.10653 0.11837 0.04002 0.02872 -0.00254 0.09185 0.01890 0.00031 0.00036 0.00050 0.00662 0.00412 0.00659 0.00704 0.00542 0.00444 0.00423 0.00304 C183_b 0.41024 0.49706 0.80604 0.40082 0.06795 0.05656 0.07438 -0.01503 0.00298 0.01392 0.07284 0.07353 0.00116 0.00128 0.00137 0.00662 0.00923 0.00872 0.01155 0.00892 0.00903 0.00708 0.00625 H18D_b 0.44490 0.49919 0.79487 0.40082 0.10927 0.00662 0.00000 H18E_b 0.39732 0.46031 0.80245 0.40082 0.10927 0.00662 0.00000 H18F_b 0.41858 0.50989 0.85399 0.40082 0.10927 0.00662 0.00000 N183_b 0.36494 0.52989 0.75608 0.40082 0.05056 0.04744 0.05977 -0.01038 0.00419 0.00080 0.05714 0.02357 0.00049 0.00047 0.00064 0.00662 0.00504 0.00516 0.00516 0.00468 0.00430 0.00426 0.00265 O183_b 0.32859 0.54674 0.77606 0.40082 0.06509 0.06717 0.07219 -0.00010 0.01665 0.01249 0.07057 0.02304 0.00045 0.00044 0.00058 0.00662 0.00653 0.00695 0.00709 0.00562 0.00524 0.00521 0.00325 O184_b 0.36685 0.53829 0.69907 0.40082 0.05397 0.05703 0.06861 -0.01703 0.01232 0.00144 0.06275 0.05476 0.00099 0.00099 0.00094 0.00662 0.00801 0.00947 0.00611 0.00588 0.00563 0.00625 0.00408 O201 0.16029 0.49466 0.68158 1.00000 0.05688 0.06881 0.06883 0.02973 0.03422 0.00764 0.06169 0.00963 0.00018 0.00018 0.00022 0.00000 0.00253 0.00289 0.00276 0.00229 0.00223 0.00213 0.00112 H201 0.18372 0.47369 0.70957 1.00000 0.09253 0.12316 0.00238 0.00197 0.00241 0.00000 0.00000 H202 0.15497 0.51910 0.70648 1.00000 0.09253 0.11550 0.00295 0.00187 0.00258 0.00000 0.00000 O211 0.31761 0.50896 0.24341 1.00000 0.06560 0.04068 0.08172 -0.02330 0.05250 -0.01628 0.05547 0.00844 0.00018 0.00015 0.00024 0.00000 0.00258 0.00207 0.00294 0.00208 0.00234 0.00187 0.00106 H211 0.31665 0.47588 0.24125 1.00000 0.08320 0.12085 0.00260 0.00027 0.00361 0.00000 0.00000 H212 0.34236 0.51904 0.22760 1.00000 0.08320 0.12699 0.00213 0.00193 0.00339 0.00000 0.00000 O221_a 0.46352 0.45019 0.60213 0.75357 0.03119 0.04286 0.03982 0.00606 0.01434 -0.00678 0.03758 0.00858 0.00017 0.00017 0.00022 0.00346 0.00216 0.00246 0.00246 0.00194 0.00189 0.00184 0.00103 O231_b 0.45548 0.49324 0.64817 0.13997 0.02209 0.02971 0.03895 0.01327 0.00197 -0.01674 0.03286 0.04128 0.00086 0.00082 0.00116 0.00585 0.00638 0.00669 0.00699 0.00606 0.00594 0.00589 0.00382 O241_c 0.49852 0.47885 0.67444 0.10648 0.02109 0.02751 0.03373 0.00178 0.01158 -0.01307 0.02701 0.05242 0.00109 0.00103 0.00144 0.00577 0.00672 0.00709 0.00723 0.00650 0.00625 0.00637 0.00401 Final Structure Factor Calculation for s93 in P2(1)/c Total number of l.s. parameters = 1938 Maximum vector length = 511 Memory required = 20963 / 25039 wR2 = 0.1579 before cycle 21 for 27697 data and 0 / 1938 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 2.0658 2.1000 -0.0342 0.0100 BUMP H21 H11B 0.0811 0.0200 SAME/SADI O22 Cl21 O72_a Cl71_a etc. 0.1613 0.0400 SAME/SADI O78_b O79_b O43 O44 etc. 0.1733 0.0400 SAME/SADI O76_b O79_b O21 O24 etc. 0.1260 0.0400 SAME/SADI O77_b O78_b O12 O13 0.1846 0.0400 SAME/SADI O71_a O72_a O76_b O77_b etc. 0.0698 0.0200 SIMU U11 O11 Cl11 0.0798 0.0200 SIMU U22 O11 Cl11 0.0930 0.0200 SIMU U33 O12 Cl11 0.0664 0.0200 SIMU U33 O13 Cl11 0.0918 0.0200 SIMU U22 O33_a Cl31_a 0.0680 0.0200 SIMU U22 O33_a O36_b 0.0741 0.0200 SIMU U22 O33_a Cl36_b -0.0622 0.0200 SIMU U22 Cl31_a O37_b 0.0919 0.0200 SIMU U22 O53_a Cl51_a 0.0722 0.0200 SIMU U22 O53_a Cl56_b 0.0730 0.0200 SIMU U33 O61 Cl61 0.0627 0.0200 SIMU U11 O62 Cl61 0.1217 0.0200 SIMU U11 O63 Cl61 0.0618 0.0200 SIMU U33 O71_a Cl71_a 0.0619 0.0200 SIMU U33 O71_a Cl76_b 0.0724 0.0200 SIMU U22 O72_a Cl71_a 0.0767 0.0200 SIMU U33 O73_a Cl71_a -0.0861 0.0200 SIMU U11 O73_a O77_b -0.0632 0.0200 SIMU U11 O73_a O78_b 0.0769 0.0200 SIMU U33 O73_a Cl76_b 0.0888 0.0200 SIMU U11 O74_a Cl71_a 0.1024 0.0200 SIMU U22 O74_a Cl71_a 0.0684 0.0200 SIMU U22 O74_a O76_b 0.0660 0.0200 SIMU U12 O74_a O78_b 0.0888 0.0200 SIMU U11 O74_a Cl76_b 0.0696 0.0200 SIMU U22 O74_a Cl76_b -0.0769 0.0200 SIMU U11 Cl71_a O77_b -0.0867 0.0200 SIMU U22 Cl71_a O77_b -0.0780 0.0200 SIMU U22 Cl71_a O78_b -0.0720 0.0200 SIMU U33 Cl71_a O78_b -0.0328 0.0100 SIMU U22 Cl71_a Cl76_b 0.0768 0.0200 SIMU U11 O77_b Cl76_b 0.0721 0.0200 SIMU U33 O78_b Cl76_b 0.1631 0.0200 SIMU U22 C111 N111 0.0601 0.0200 SIMU U33 C111 N111 0.0614 0.0200 SIMU U23 C111 N111 -0.0686 0.0200 SIMU U22 N121 O122 -0.0661 0.0200 SIMU U22 N151 O151 -0.0622 0.0200 SIMU U33 N181_a O182_a Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 3. 4. 2. 1024. 0. 0. 0. 580. 1470. 0. 1. rms sigma 0.010 0.005 0.005 0.033 0.000 0.000 0.000 0.010 0.016 0.000 0.000 rms deviation 0.024 0.002 0.002 0.036 0.000 0.000 0.000 0.004 0.019 0.000 0.000 GooF = S = 1.133; Restrained GooF = 1.123 for 3084 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0309 * P )^2 + 41.76 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0733 for 20658 Fo > 4sig(Fo) and 0.1052 for all 27697 data wR2 = 0.1579, GooF = S = 1.133, Restrained GooF = 1.123 for all data Occupancy sum of asymmetric unit = 191.00 for non-hydrogen and 95.00 for hydrogen atoms Principal mean square atomic displacements U 0.0307 0.0210 0.0196 Mn1 0.0349 0.0188 0.0163 Mn2 0.0293 0.0195 0.0175 Mn3 0.0308 0.0240 0.0197 Mn4 0.0431 0.0337 0.0271 C1 0.0525 0.0419 0.0217 C2 0.0529 0.0377 0.0238 C3 0.0404 0.0339 0.0229 C4 0.0314 0.0252 0.0188 C5 0.0271 0.0233 0.0204 C6 0.0299 0.0281 0.0226 C7 0.0353 0.0304 0.0221 C8 0.0293 0.0259 0.0235 C9 0.0278 0.0227 0.0191 C10 0.0262 0.0228 0.0221 C11 0.0296 0.0221 0.0205 C12 0.0308 0.0216 0.0195 C13 0.0436 0.0296 0.0184 C14 0.0500 0.0366 0.0182 C15 0.0382 0.0307 0.0206 C16 0.0255 0.0234 0.0185 C17 0.0262 0.0230 0.0209 C18 0.0220 0.0217 0.0174 C19 0.0261 0.0232 0.0175 C20 0.0469 0.0240 0.0182 C21 0.0587 0.0221 0.0212 C22 0.0476 0.0260 0.0190 C23 0.0299 0.0229 0.0189 C24 0.0253 0.0203 0.0169 C25 0.0291 0.0242 0.0202 C26 0.0328 0.0249 0.0215 C27 0.0403 0.0384 0.0239 C28 0.0569 0.0455 0.0227 C29 0.0503 0.0399 0.0255 C30 0.0440 0.0267 0.0230 C31 0.0448 0.0288 0.0227 C32 0.0629 0.0479 0.0261 C33 0.0778 0.0608 0.0254 C34 0.0695 0.0491 0.0253 C35 0.0510 0.0367 0.0292 C36 0.0335 0.0260 0.0205 N1 0.0273 0.0214 0.0212 N2 0.0479 0.0236 0.0190 N3 0.0285 0.0256 0.0185 N4 0.0295 0.0230 0.0174 N5 0.0392 0.0248 0.0210 N6 0.0291 0.0195 0.0186 N7 0.0440 0.0231 0.0216 N8 0.0274 0.0206 0.0176 N9 0.0268 0.0203 0.0179 N10 0.0334 0.0200 0.0188 N11 0.0242 0.0207 0.0190 N12 0.0362 0.0223 0.0183 N13 0.0277 0.0218 0.0196 N14 0.0274 0.0230 0.0187 N15 0.0519 0.0279 0.0241 N16 0.0308 0.0272 0.0191 N17 0.0417 0.0306 0.0225 N18 0.0416 0.0365 0.0273 C41 0.0571 0.0445 0.0227 C42 0.0578 0.0496 0.0213 C43 0.0505 0.0389 0.0266 C44 0.0289 0.0274 0.0262 C45 0.0288 0.0284 0.0227 C46 0.0462 0.0342 0.0205 C47 0.0543 0.0347 0.0236 C48 0.0444 0.0287 0.0241 C49 0.0263 0.0251 0.0222 C50 0.0260 0.0227 0.0214 C51 0.0265 0.0240 0.0214 C52 0.0261 0.0247 0.0173 C53 0.0302 0.0296 0.0194 C54 0.0379 0.0281 0.0206 C55 0.0343 0.0287 0.0183 C56 0.0250 0.0228 0.0189 C57 0.0265 0.0211 0.0191 C58 0.0261 0.0236 0.0205 C59 0.0279 0.0211 0.0198 C60 0.0388 0.0316 0.0229 C61 0.0546 0.0397 0.0206 C62 0.0450 0.0378 0.0188 C63 0.0305 0.0235 0.0208 C64 0.0398 0.0203 0.0192 C65 0.0402 0.0257 0.0201 C66 0.0381 0.0268 0.0213 C67 0.0528 0.0299 0.0253 C68 0.0534 0.0325 0.0230 C69 0.0417 0.0343 0.0208 C70 0.0344 0.0280 0.0195 C71 0.0354 0.0302 0.0189 C72 0.0495 0.0362 0.0257 C73 0.0660 0.0422 0.0259 C74 0.0589 0.0381 0.0268 C75 0.0483 0.0304 0.0274 C76 0.0337 0.0284 0.0246 N41 0.0269 0.0246 0.0194 N42 0.0473 0.0258 0.0211 N43 0.0281 0.0257 0.0160 N44 0.0279 0.0254 0.0168 N45 0.0367 0.0273 0.0201 N46 0.0257 0.0213 0.0177 N47 0.0372 0.0233 0.0193 N48 0.0264 0.0243 0.0188 N49 0.0249 0.0240 0.0191 N50 0.0398 0.0235 0.0224 N51 0.0271 0.0224 0.0174 N52 0.0516 0.0374 0.0208 N53 0.0320 0.0240 0.0209 N54 0.0346 0.0235 0.0201 N55 0.0864 0.0297 0.0223 N56 0.0331 0.0255 0.0187 N57 0.0328 0.0266 0.0227 N58 0.0684 0.0282 0.0218 O1 0.0712 0.0394 0.0233 O2 0.0480 0.0346 0.0252 O3 0.0580 0.0366 0.0298 O4 0.0336 0.0256 0.0217 Cl1 0.1988 0.0548 0.0337 O11 0.1538 0.0352 0.0295 O12 0.1112 0.0352 0.0278 O13 0.0714 0.0382 0.0263 O14 0.0463 0.0346 0.0233 Cl11 0.0410 0.0373 0.0255 O21 0.0715 0.0420 0.0211 O22 0.0804 0.0425 0.0281 O23 0.0546 0.0303 0.0207 O24 0.0348 0.0261 0.0223 Cl21 0.0900 0.0414 0.0251 O31_a 0.0529 0.0354 0.0243 O32_a 0.1197 0.0567 0.0226 O33_a 0.0975 0.0506 0.0276 O34_a 0.0279 0.0248 0.0215 Cl31_a 0.0961 0.0540 0.0302 O36_b 0.1115 0.0349 0.0147 O37_b 0.0572 0.0329 0.0195 O38_b 0.0456 0.0338 0.0167 O39_b 0.0455 0.0356 0.0216 Cl36_b 0.0596 0.0406 0.0314 O41 0.0709 0.0523 0.0307 O42 0.0754 0.0515 0.0249 O43 0.0445 0.0339 0.0306 O44 0.0377 0.0340 0.0323 Cl41 0.1044 0.0558 0.0261 O51_a 0.0932 0.0486 0.0409 O52_a 0.1435 0.0590 0.0380 O53_a 0.0772 0.0533 0.0270 O54_a 0.0445 0.0361 0.0268 Cl51_a 0.0878 0.0566 0.0418 O56_b 0.1110 0.0660 0.0399 O57_b 0.1090 0.0513 0.0353 O58_b 0.0725 0.0516 0.0352 O59_b 0.0829 0.0557 0.0406 Cl56_b 0.1384 0.0426 0.0254 O61 0.1917 0.0800 0.0423 O62 0.1574 0.0652 0.0315 O63 0.1078 0.0656 0.0396 O64 0.0516 0.0361 0.0341 Cl61 0.1294 0.0648 0.0368 O71_a 0.1368 0.0996 0.0323 O72_a 0.1621 0.0414 0.0237 O73_a 0.1543 0.1020 0.0844 O74_a 0.0663 0.0367 0.0195 Cl71_a 0.1157 0.0981 0.0370 O76_b 0.1297 0.1051 0.0562 O77_b 0.1594 0.1366 0.0539 O78_b 0.1140 0.0838 0.0434 O79_b 0.0822 0.0405 0.0354 Cl76_b 0.0927 0.0703 0.0580 C101 0.0871 0.0448 0.0412 N101 0.0983 0.0602 0.0427 O101 0.1262 0.0741 0.0408 O102 0.2525 0.0742 0.0447 C111 may be split into 0.4699 0.7952 0.2122 and 0.4640 0.7803 0.2030 0.0626 0.0456 0.0374 N111 0.0813 0.0536 0.0361 O111 0.1150 0.0805 0.0290 O112 0.1079 0.0589 0.0459 C121 0.0883 0.0360 0.0317 N121 0.0885 0.0614 0.0522 O121 0.1739 0.0702 0.0396 O122 0.0764 0.0544 0.0443 C131 0.0842 0.0390 0.0369 N131 0.1002 0.0657 0.0409 O131 0.1318 0.0748 0.0399 O132 0.0735 0.0546 0.0363 C141 0.0724 0.0378 0.0302 N141 0.1022 0.0668 0.0284 O141 0.0756 0.0544 0.0308 O142 0.0494 0.0379 0.0311 C151 0.0437 0.0370 0.0302 N151 0.1705 0.0461 0.0321 O151 0.0735 0.0366 0.0270 O152 0.0749 0.0449 0.0438 C161 0.0707 0.0448 0.0283 N161 0.1006 0.0735 0.0420 O161 0.0738 0.0540 0.0368 O162 0.0792 0.0681 0.0296 C171 0.0558 0.0451 0.0339 N171 0.0662 0.0513 0.0388 O171 0.0737 0.0474 0.0416 O172 0.0717 0.0610 0.0483 C181_a 0.0678 0.0467 0.0314 N181_a 0.0952 0.0683 0.0390 O181_a 0.1583 0.0725 0.0448 O182_a 0.1186 0.0541 0.0458 C183_b 0.0843 0.0479 0.0392 N183_b 0.0881 0.0702 0.0534 O183_b 0.0902 0.0534 0.0447 O184_b 0.0989 0.0532 0.0330 O201 0.1032 0.0342 0.0290 O211 0.0508 0.0375 0.0244 O221_a 0.0660 0.0260 0.0066 O231_b 0.0395 0.0331 0.0084 O241_c Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.010 0.019 0.029 0.040 0.053 0.067 0.086 0.115 0.165 1.000 Number in group 2913. 2644. 2775. 2819. 2862. 2591. 2773. 2805. 2722. 2793. GooF 1.338 1.336 1.228 1.158 1.062 1.004 0.995 0.981 0.938 1.196 K 11.653 2.878 1.601 1.231 1.112 1.057 1.025 1.003 0.998 0.997 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.04 1.15 1.31 1.64 inf Number in group 2863. 2754. 2774. 2762. 2765. 2712. 2739. 2791. 2760. 2777. GooF 1.055 0.939 0.974 0.974 0.998 1.004 1.029 1.111 1.226 1.773 K 0.867 1.125 1.105 1.084 1.050 1.020 1.011 1.008 0.993 1.012 R1 0.284 0.222 0.184 0.151 0.118 0.092 0.072 0.066 0.056 0.058 Recommended weighting scheme: WGHT 0.0310 41.7424 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -13 5 6 3624.05 219.88 9.49 0.028 1.77 -11 2 5 5731.24 462.36 9.34 0.040 2.20 -5 1 6 17509.18 1672.74 8.97 0.077 3.21 -2 1 5 25424.01 14457.25 8.31 0.225 4.03 -9 12 12 2732.73 246.88 7.66 0.029 1.30 -10 7 7 7267.16 2651.29 7.41 0.096 1.89 0 10 10 3133.19 46.12 7.30 0.013 1.52 5 7 6 6815.93 1546.06 7.24 0.074 1.92 2 10 6 5380.79 52.33 7.19 0.014 1.88 -1 16 2 4707.57 1463.58 7.14 0.072 1.56 4 17 0 2061.99 184.83 6.89 0.025 1.44 -7 4 5 15261.06 2655.31 6.70 0.096 2.82 2 15 6 3760.50 937.98 6.68 0.057 1.45 -1 1 6 5280.02 1362.42 6.57 0.069 3.28 0 3 3 6766.01 3240.05 6.35 0.107 5.07 -9 2 3 2352.33 13.93 6.03 0.007 2.72 3 4 1 53059.62 78224.37 6.02 0.523 4.51 2 3 2 2445.36 837.77 5.96 0.054 5.06 0 4 6 63366.57 92961.81 5.95 0.571 2.84 7 0 0 2180.15 506.98 5.93 0.042 3.34 -6 4 4 28581.58 20224.95 5.92 0.266 3.24 -5 11 3 1514.98 174.85 5.90 0.025 2.07 6 4 8 1326.17 2.44 5.90 0.003 1.70 15 9 0 1261.80 46.39 5.85 0.013 1.36 17 10 0 2012.73 54.37 5.63 0.014 1.21 -12 3 15 1972.80 387.60 5.63 0.037 1.29 -2 1 3 12022.75 7257.63 5.63 0.159 6.48 12 7 6 1871.39 46.41 5.57 0.013 1.34 -17 4 9 960.43 4.02 5.54 0.004 1.38 -14 1 15 1085.84 5.66 5.51 0.004 1.25 -12 15 9 1107.57 41.17 5.44 0.012 1.23 -7 17 1 1710.06 338.69 5.38 0.034 1.37 4 15 0 1559.21 230.65 5.34 0.028 1.62 6 16 1 1240.63 137.26 5.30 0.022 1.45 1 17 5 910.31 8.28 5.29 0.005 1.37 2 0 8 39777.85 21048.61 5.27 0.271 2.18 -4 1 1 54023.55 39351.10 5.22 0.371 6.09 9 10 1 1429.66 138.20 5.20 0.022 1.76 -21 13 1 2054.72 363.23 5.18 0.036 0.98 -14 1 7 653.44 16.32 5.17 0.008 1.73 1 3 3 1459.96 425.46 5.16 0.039 4.68 0 16 1 948.11 59.21 5.07 0.014 1.58 -8 12 3 907.08 80.08 4.99 0.017 1.75 1 11 9 8545.38 5036.85 4.95 0.133 1.53 -5 4 5 6978.05 4240.54 4.88 0.122 3.19 -3 2 1 22891.91 10798.49 4.85 0.194 6.98 9 9 9 1906.23 505.53 4.83 0.042 1.26 -13 17 7 1743.87 382.26 4.74 0.037 1.16 6 1 7 1639.86 1.11 4.72 0.002 1.92 -11 8 7 635.89 0.60 4.71 0.001 1.74 Bond lengths and angles Mn1 - Distance Angles N2 2.2206 (0.0033) N42 2.2241 (0.0034) 174.60 (0.12) N44 2.2440 (0.0034) 114.39 (0.12) 70.77 (0.12) N1 2.2553 (0.0035) 71.72 (0.12) 105.59 (0.12) 107.59 (0.13) N41 2.2710 (0.0036) 103.24 (0.12) 71.69 (0.13) 142.32 (0.12) 85.35 (0.13) N4 2.2742 (0.0034) 70.66 (0.12) 112.23 (0.12) 84.56 (0.12) 142.16 (0.12) 107.00 (0.13) Mn1 - N2 N42 N44 N1 N41 Mn2 - Distance Angles N47 2.2080 (0.0032) N7 2.2270 (0.0032) 178.02 (0.13) N5 2.2618 (0.0034) 110.03 (0.12) 70.73 (0.12) N45 2.2679 (0.0034) 71.71 (0.12) 106.71 (0.12) 82.83 (0.12) N9 2.2699 (0.0033) 108.26 (0.12) 71.11 (0.11) 141.59 (0.11) 112.41 (0.12) N49 2.2834 (0.0034) 71.07 (0.12) 110.53 (0.12) 108.63 (0.12) 142.76 (0.12) 80.95 (0.12) Mn2 - N47 N7 N5 N45 N9 Mn3 - Distance Angles N52 2.2147 (0.0032) N12 2.2182 (0.0032) 176.32 (0.12) N10 2.2774 (0.0033) 112.63 (0.12) 70.53 (0.11) N54 2.2832 (0.0034) 70.77 (0.12) 110.23 (0.12) 110.50 (0.12) N14 2.3018 (0.0033) 105.41 (0.12) 71.42 (0.12) 141.95 (0.12) 82.46 (0.12) N50 2.3326 (0.0034) 71.05 (0.12) 108.11 (0.11) 81.10 (0.12) 141.63 (0.12) 111.35 (0.12) Mn3 - N52 N12 N10 N54 N14 Mn4 - Distance Angles N57 2.2257 (0.0035) N17 2.2316 (0.0035) 172.02 (0.12) N55 2.2426 (0.0035) 70.30 (0.13) 114.90 (0.13) N15 2.2437 (0.0034) 116.99 (0.12) 70.28 (0.12) 84.86 (0.12) N58 2.2578 (0.0035) 71.86 (0.13) 103.15 (0.13) 141.95 (0.13) 109.17 (0.12) N18 2.2787 (0.0036) 101.77 (0.13) 71.31 (0.13) 105.43 (0.13) 140.99 (0.13) 85.93 (0.13) Mn4 - N57 N17 N55 N15 N58 C1 - Distance Angles N1 1.3322 (0.0055) C2 1.3788 (0.0064) 123.11 (0.44) H1 0.9500 118.44 118.44 C1 - N1 C2 C2 - Distance Angles C3 1.3618 (0.0068) C1 1.3788 (0.0064) 118.76 (0.44) H2 0.9500 120.62 120.62 C2 - C3 C1 C3 - Distance Angles C2 1.3618 (0.0068) C4 1.3865 (0.0064) 119.63 (0.43) H3 0.9500 120.19 120.19 C3 - C2 C4 C4 - Distance Angles C3 1.3865 (0.0064) C5 1.3888 (0.0056) 118.50 (0.43) H4 0.9500 120.75 120.75 C4 - C3 C5 C5 - Distance Angles N1 1.3495 (0.0053) C4 1.3888 (0.0056) 121.82 (0.39) C6 1.4820 (0.0056) 115.37 (0.34) 122.81 (0.38) C5 - N1 C4 C6 - Distance Angles N2 1.3300 (0.0049) C7 1.3923 (0.0056) 120.88 (0.37) C5 1.4820 (0.0056) 114.98 (0.35) 124.10 (0.36) C6 - N2 C7 C7 - Distance Angles C8 1.3782 (0.0059) C6 1.3923 (0.0056) 118.77 (0.38) H7 0.9500 120.61 120.61 C7 - C8 C6 C8 - Distance Angles C7 1.3782 (0.0059) C9 1.3929 (0.0057) 120.05 (0.39) H8 0.9500 119.98 119.98 C8 - C7 C9 C9 - Distance Angles C10 1.3731 (0.0056) C8 1.3929 (0.0057) 117.78 (0.39) H9 0.9500 121.11 121.11 C9 - C10 C8 C10 - Distance Angles N2 1.3434 (0.0051) C9 1.3731 (0.0056) 122.16 (0.36) C11 1.4914 (0.0054) 113.67 (0.34) 124.15 (0.37) C10 - N2 C9 C11 - Distance Angles N4 1.3063 (0.0051) N3 1.3196 (0.0051) 126.19 (0.37) C10 1.4914 (0.0054) 114.69 (0.35) 119.10 (0.36) C11 - N4 N3 C12 - Distance Angles N5 1.3071 (0.0049) N6 1.3314 (0.0051) 124.40 (0.37) C13 1.4929 (0.0056) 115.83 (0.35) 119.58 (0.35) C12 - N5 N6 C13 - Distance Angles N7 1.3348 (0.0049) C14 1.3831 (0.0055) 121.50 (0.38) C12 1.4929 (0.0056) 113.63 (0.33) 124.82 (0.37) C13 - N7 C14 C14 - Distance Angles C13 1.3831 (0.0055) C15 1.3842 (0.0061) 118.21 (0.39) H14 0.9500 120.89 120.89 C14 - C13 C15 C15 - Distance Angles C16 1.3806 (0.0060) C14 1.3842 (0.0061) 120.14 (0.39) H15 0.9500 119.93 119.93 C15 - C16 C14 C16 - Distance Angles C17 1.3754 (0.0055) C15 1.3806 (0.0061) 117.88 (0.40) H16 0.9500 121.06 121.06 C16 - C17 C15 C17 - Distance Angles N7 1.3312 (0.0050) C16 1.3754 (0.0055) 122.41 (0.37) C18 1.4820 (0.0054) 113.30 (0.33) 124.28 (0.37) C17 - N7 C16 C18 - Distance Angles N9 1.3095 (0.0048) N8 1.3299 (0.0050) 124.63 (0.37) C17 1.4820 (0.0054) 115.70 (0.34) 119.61 (0.34) C18 - N9 N8 C19 - Distance Angles N10 1.3038 (0.0048) N11 1.3387 (0.0048) 124.38 (0.35) C20 1.4805 (0.0052) 115.95 (0.33) 119.47 (0.33) C19 - N10 N11 C20 - Distance Angles N12 1.3269 (0.0049) C21 1.3832 (0.0054) 121.83 (0.35) C19 1.4805 (0.0052) 114.23 (0.33) 123.86 (0.35) C20 - N12 C21 C21 - Distance Angles C22 1.3708 (0.0057) C20 1.3832 (0.0054) 118.64 (0.38) H21 0.9500 120.68 120.68 C21 - C22 C20 C22 - Distance Angles C21 1.3708 (0.0057) C23 1.3876 (0.0059) 119.71 (0.39) H22 0.9500 120.15 120.15 C22 - C21 C23 C23 - Distance Angles C24 1.3753 (0.0055) C22 1.3876 (0.0059) 117.74 (0.38) H23 0.9500 121.13 121.13 C23 - C24 C22 C24 - Distance Angles N12 1.3298 (0.0049) C23 1.3753 (0.0055) 122.68 (0.37) C25 1.4813 (0.0053) 113.96 (0.33) 123.36 (0.36) C24 - N12 C23 C25 - Distance Angles N14 1.3060 (0.0049) N13 1.3368 (0.0048) 124.70 (0.36) C24 1.4813 (0.0053) 116.69 (0.33) 118.50 (0.34) C25 - N14 N13 C26 - Distance Angles N15 1.3009 (0.0051) N16 1.3212 (0.0053) 126.12 (0.38) C27 1.4901 (0.0055) 114.04 (0.36) 119.82 (0.36) C26 - N15 N16 C27 - Distance Angles N17 1.3290 (0.0054) C28 1.3840 (0.0059) 121.74 (0.39) C26 1.4901 (0.0055) 113.99 (0.35) 124.26 (0.39) C27 - N17 C28 C28 - Distance Angles C29 1.3830 (0.0064) C27 1.3840 (0.0059) 117.77 (0.44) H28 0.9500 121.12 121.12 C28 - C29 C27 C29 - Distance Angles C30 1.3780 (0.0071) C28 1.3830 (0.0064) 120.53 (0.44) H29 0.9500 119.73 119.73 C29 - C30 C28 C30 - Distance Angles C29 1.3780 (0.0071) C31 1.3834 (0.0063) 118.22 (0.43) H30 0.9500 120.89 120.89 C30 - C29 C31 C31 - Distance Angles N17 1.3368 (0.0052) C30 1.3834 (0.0063) 121.23 (0.43) C32 1.4786 (0.0065) 114.82 (0.38) 123.90 (0.41) C31 - N17 C30 C32 - Distance Angles N18 1.3420 (0.0058) C33 1.3945 (0.0062) 120.89 (0.45) C31 1.4786 (0.0065) 116.04 (0.37) 123.06 (0.44) C32 - N18 C33 C33 - Distance Angles C34 1.3781 (0.0078) C32 1.3945 (0.0062) 119.25 (0.51) H33 0.9500 120.38 120.38 C33 - C34 C32 C34 - Distance Angles C35 1.3666 (0.0081) C33 1.3781 (0.0078) 119.36 (0.48) H34 0.9500 120.32 120.32 C34 - C35 C33 C35 - Distance Angles C34 1.3666 (0.0081) C36 1.3681 (0.0067) 118.68 (0.51) H35 0.9500 120.66 120.66 C35 - C34 C36 C36 - Distance Angles N18 1.3376 (0.0059) C35 1.3681 (0.0067) 123.18 (0.50) H36 0.9500 118.41 118.41 C36 - N18 C35 N1 - Distance Angles C1 1.3322 (0.0055) C5 1.3495 (0.0053) 118.17 (0.37) Mn1 2.2553 (0.0035) 124.08 (0.30) 117.12 (0.27) N1 - C1 C5 N2 - Distance Angles C6 1.3300 (0.0049) C10 1.3434 (0.0051) 120.32 (0.34) Mn1 2.2206 (0.0033) 119.33 (0.27) 120.14 (0.26) N2 - C6 C10 N3 - Distance Angles C11 1.3196 (0.0051) H3A 0.8800 120.00 H3B 0.8800 120.00 120.00 N3 - C11 H3A N4 - Distance Angles C11 1.3063 (0.0051) N5 1.4131 (0.0044) 115.00 (0.32) Mn1 2.2742 (0.0034) 118.29 (0.26) 116.93 (0.24) N4 - C11 N5 N5 - Distance Angles C12 1.3071 (0.0049) N4 1.4131 (0.0044) 112.77 (0.32) Mn2 2.2618 (0.0034) 118.60 (0.27) 121.29 (0.23) N5 - C12 N4 N6 - Distance Angles C12 1.3314 (0.0051) H6A 0.8800 120.00 H6B 0.8800 120.00 120.00 N6 - C12 H6A N7 - Distance Angles C17 1.3312 (0.0050) C13 1.3348 (0.0050) 119.78 (0.34) Mn2 2.2270 (0.0032) 119.31 (0.25) 119.83 (0.26) N7 - C17 C13 N8 - Distance Angles C18 1.3299 (0.0050) H8A 0.8800 120.00 H8B 0.8800 120.00 120.00 N8 - C18 H8A N9 - Distance Angles C18 1.3095 (0.0048) N10 1.4057 (0.0043) 113.97 (0.31) Mn2 2.2699 (0.0033) 117.17 (0.26) 120.11 (0.23) N9 - C18 N10 N10 - Distance Angles C19 1.3038 (0.0048) N9 1.4057 (0.0043) 113.37 (0.30) Mn3 2.2774 (0.0033) 118.16 (0.25) 122.52 (0.23) N10 - C19 N9 N11 - Distance Angles C19 1.3387 (0.0048) H11A 0.8800 120.00 H11B 0.8800 120.00 120.00 N11 - C19 H11A N12 - Distance Angles C20 1.3269 (0.0049) C24 1.3298 (0.0049) 119.30 (0.33) Mn3 2.2182 (0.0032) 120.38 (0.25) 119.51 (0.26) N12 - C20 C24 N13 - Distance Angles C25 1.3368 (0.0048) H13A 0.8800 120.00 H13B 0.8800 120.00 120.00 N13 - C25 H13A N14 - Distance Angles C25 1.3060 (0.0049) N15 1.4169 (0.0044) 111.39 (0.31) Mn3 2.3018 (0.0033) 115.61 (0.25) 122.17 (0.23) N14 - C25 N15 N15 - Distance Angles C26 1.3009 (0.0051) N14 1.4169 (0.0044) 115.38 (0.32) Mn4 2.2437 (0.0034) 120.35 (0.26) 119.80 (0.24) N15 - C26 N14 N16 - Distance Angles C26 1.3212 (0.0053) H16A 0.8800 120.00 H16B 0.8800 120.00 120.00 N16 - C26 H16A N17 - Distance Angles C27 1.3290 (0.0054) C31 1.3368 (0.0052) 120.45 (0.37) Mn4 2.2316 (0.0035) 119.90 (0.26) 119.36 (0.29) N17 - C27 C31 N18 - Distance Angles C36 1.3376 (0.0059) C32 1.3420 (0.0058) 118.63 (0.40) Mn4 2.2787 (0.0036) 123.96 (0.32) 117.02 (0.29) N18 - C36 C32 C41 - Distance Angles N41 1.3302 (0.0055) C42 1.3742 (0.0064) 123.97 (0.45) H41 0.9500 118.02 118.02 C41 - N41 C42 C42 - Distance Angles C41 1.3742 (0.0063) C43 1.3798 (0.0070) 117.82 (0.44) H42 0.9500 121.09 121.09 C42 - C41 C43 C43 - Distance Angles C42 1.3798 (0.0070) C44 1.3823 (0.0066) 119.30 (0.44) H43 0.9500 120.35 120.35 C43 - C42 C44 C44 - Distance Angles C45 1.3785 (0.0059) C43 1.3823 (0.0066) 119.35 (0.45) H44 0.9500 120.32 120.32 C44 - C45 C43 C45 - Distance Angles N41 1.3518 (0.0053) C44 1.3785 (0.0060) 121.54 (0.40) C46 1.4786 (0.0058) 115.64 (0.36) 122.81 (0.40) C45 - N41 C44 C46 - Distance Angles N42 1.3393 (0.0051) C47 1.3889 (0.0058) 121.14 (0.38) C45 1.4786 (0.0058) 115.03 (0.36) 123.81 (0.38) C46 - N42 C47 C47 - Distance Angles C48 1.3683 (0.0063) C46 1.3889 (0.0058) 118.52 (0.40) H47 0.9500 120.74 120.74 C47 - C48 C46 C48 - Distance Angles C47 1.3683 (0.0064) C49 1.3818 (0.0059) 120.36 (0.42) H48 0.9500 119.82 119.82 C48 - C47 C49 C49 - Distance Angles C50 1.3741 (0.0056) C48 1.3818 (0.0059) 118.36 (0.40) H49 0.9500 120.82 120.82 C49 - C50 C48 C50 - Distance Angles N42 1.3400 (0.0051) C49 1.3741 (0.0056) 121.68 (0.37) C51 1.4889 (0.0054) 113.62 (0.34) 124.55 (0.37) C50 - N42 C49 C51 - Distance Angles N44 1.3016 (0.0050) N43 1.3273 (0.0050) 125.27 (0.37) C50 1.4889 (0.0054) 115.35 (0.35) 119.26 (0.35) C51 - N44 N43 C52 - Distance Angles N45 1.3057 (0.0050) N46 1.3312 (0.0050) 125.30 (0.37) C53 1.4794 (0.0055) 116.25 (0.34) 118.39 (0.35) C52 - N45 N46 C53 - Distance Angles N47 1.3481 (0.0050) C54 1.3743 (0.0055) 122.04 (0.36) C52 1.4794 (0.0055) 112.92 (0.33) 125.04 (0.36) C53 - N47 C54 C54 - Distance Angles C53 1.3743 (0.0055) C55 1.3777 (0.0058) 117.94 (0.38) H54 0.9500 121.03 121.03 C54 - C53 C55 C55 - Distance Angles C56 1.3768 (0.0056) C54 1.3777 (0.0058) 120.66 (0.38) H55 0.9500 119.67 119.67 C55 - C56 C54 C56 - Distance Angles C55 1.3768 (0.0056) C57 1.3913 (0.0053) 118.12 (0.38) H56 0.9500 120.94 120.94 C56 - C55 C57 C57 - Distance Angles N47 1.3314 (0.0049) C56 1.3913 (0.0053) 121.45 (0.36) C58 1.4833 (0.0053) 114.38 (0.33) 124.00 (0.35) C57 - N47 C56 C58 - Distance Angles N49 1.3070 (0.0048) N48 1.3351 (0.0050) 124.15 (0.36) C57 1.4833 (0.0053) 116.24 (0.34) 119.34 (0.33) C58 - N49 N48 C59 - Distance Angles N50 1.3058 (0.0049) N51 1.3300 (0.0051) 126.71 (0.37) C60 1.4850 (0.0053) 115.81 (0.35) 117.39 (0.34) C59 - N50 N51 C60 - Distance Angles N52 1.3236 (0.0050) C61 1.3886 (0.0056) 122.16 (0.37) C59 1.4850 (0.0053) 114.11 (0.33) 123.73 (0.37) C60 - N52 C61 C61 - Distance Angles C62 1.3758 (0.0061) C60 1.3886 (0.0055) 117.64 (0.41) H61 0.9500 121.18 121.18 C61 - C62 C60 C62 - Distance Angles C63 1.3675 (0.0065) C61 1.3758 (0.0061) 120.61 (0.41) H62 0.9500 119.69 119.69 C62 - C63 C61 C63 - Distance Angles C62 1.3675 (0.0066) C64 1.3850 (0.0058) 118.23 (0.40) H63 0.9500 120.89 120.89 C63 - C62 C64 C64 - Distance Angles N52 1.3392 (0.0050) C63 1.3850 (0.0058) 121.62 (0.39) C65 1.4811 (0.0058) 113.55 (0.34) 124.78 (0.37) C64 - N52 C63 C65 - Distance Angles N54 1.3044 (0.0053) N53 1.3428 (0.0051) 123.58 (0.40) C64 1.4811 (0.0059) 116.69 (0.35) 119.57 (0.38) C65 - N54 N53 C66 - Distance Angles N55 1.2906 (0.0054) N56 1.3297 (0.0055) 124.38 (0.40) C67 1.4790 (0.0058) 115.28 (0.37) 120.29 (0.40) C66 - N55 N56 C67 - Distance Angles N57 1.3332 (0.0053) C68 1.3854 (0.0061) 121.79 (0.40) C66 1.4790 (0.0058) 113.51 (0.37) 124.70 (0.40) C67 - N57 C68 C68 - Distance Angles C69 1.3838 (0.0064) C67 1.3854 (0.0061) 117.59 (0.43) H68 0.9500 121.21 121.21 C68 - C69 C67 C69 - Distance Angles C70 1.3715 (0.0065) C68 1.3838 (0.0064) 120.91 (0.42) H69 0.9500 119.55 119.55 C69 - C70 C68 C70 - Distance Angles C69 1.3715 (0.0065) C71 1.3905 (0.0059) 117.95 (0.41) H70 0.9500 121.02 121.02 C70 - C69 C71 C71 - Distance Angles N57 1.3322 (0.0052) C70 1.3905 (0.0059) 121.48 (0.40) C72 1.4882 (0.0060) 114.87 (0.36) 123.63 (0.38) C71 - N57 C70 C72 - Distance Angles N58 1.3460 (0.0054) C73 1.3833 (0.0060) 122.08 (0.42) C71 1.4882 (0.0060) 115.36 (0.36) 122.55 (0.40) C72 - N58 C73 C73 - Distance Angles C72 1.3833 (0.0060) C74 1.3878 (0.0070) 118.79 (0.45) H73 0.9500 120.61 120.61 C73 - C72 C74 C74 - Distance Angles C75 1.3711 (0.0072) C73 1.3878 (0.0070) 119.16 (0.45) H74 0.9500 120.42 120.42 C74 - C75 C73 C75 - Distance Angles C74 1.3711 (0.0072) C76 1.3801 (0.0065) 118.73 (0.46) H75 0.9500 120.63 120.63 C75 - C74 C76 C76 - Distance Angles N58 1.3339 (0.0055) C75 1.3801 (0.0064) 123.02 (0.45) H76 0.9500 118.49 118.49 C76 - N58 C75 N41 - Distance Angles C41 1.3302 (0.0055) C45 1.3518 (0.0053) 118.01 (0.37) Mn1 2.2710 (0.0035) 124.14 (0.30) 117.35 (0.27) N41 - C41 C45 N42 - Distance Angles C46 1.3393 (0.0051) C50 1.3400 (0.0051) 119.93 (0.35) Mn1 2.2241 (0.0033) 119.96 (0.27) 120.08 (0.26) N42 - C46 C50 N43 - Distance Angles C51 1.3273 (0.0051) H43A 0.8800 120.00 H43B 0.8800 120.00 120.00 N43 - C51 H43A N44 - Distance Angles C51 1.3016 (0.0050) N45 1.4175 (0.0043) 113.94 (0.32) Mn1 2.2440 (0.0034) 119.77 (0.26) 121.21 (0.24) N44 - C51 N45 N45 - Distance Angles C52 1.3057 (0.0050) N44 1.4175 (0.0043) 112.94 (0.32) Mn2 2.2679 (0.0034) 116.63 (0.26) 120.44 (0.23) N45 - C52 N44 N46 - Distance Angles C52 1.3312 (0.0050) H46A 0.8800 120.00 H46B 0.8800 120.00 120.00 N46 - C52 H46A N47 - Distance Angles C57 1.3314 (0.0049) C53 1.3481 (0.0050) 119.63 (0.33) Mn2 2.2080 (0.0032) 120.01 (0.25) 119.01 (0.25) N47 - C57 C53 N48 - Distance Angles C58 1.3351 (0.0050) H48A 0.8800 120.00 H48B 0.8800 120.00 120.00 N48 - C58 H48A N49 - Distance Angles C58 1.3070 (0.0048) N50 1.4032 (0.0044) 113.13 (0.32) Mn2 2.2834 (0.0034) 117.37 (0.26) 123.60 (0.23) N49 - C58 N50 N50 - Distance Angles C59 1.3058 (0.0050) N49 1.4032 (0.0044) 114.81 (0.32) Mn3 2.3326 (0.0034) 114.46 (0.26) 118.49 (0.23) N50 - C59 N49 N51 - Distance Angles C59 1.3300 (0.0050) H51A 0.8800 120.00 H51B 0.8800 120.00 120.00 N51 - C59 H51A N52 - Distance Angles C60 1.3236 (0.0051) C64 1.3392 (0.0050) 119.50 (0.34) Mn3 2.2147 (0.0032) 119.83 (0.25) 120.07 (0.26) N52 - C60 C64 N53 - Distance Angles C65 1.3428 (0.0051) H53A 0.8800 120.00 H53B 0.8800 120.00 120.00 N53 - C65 H53A N54 - Distance Angles C65 1.3044 (0.0053) N55 1.4071 (0.0045) 112.68 (0.33) Mn3 2.2832 (0.0034) 116.78 (0.27) 119.77 (0.24) N54 - C65 N55 N55 - Distance Angles C66 1.2906 (0.0054) N54 1.4071 (0.0045) 116.19 (0.34) Mn4 2.2426 (0.0034) 120.13 (0.28) 120.27 (0.25) N55 - C66 N54 N56 - Distance Angles C66 1.3297 (0.0055) H56A 0.8800 120.00 H56B 0.8800 120.00 120.00 N56 - C66 H56A N57 - Distance Angles C71 1.3322 (0.0052) C67 1.3332 (0.0053) 120.24 (0.36) Mn4 2.2257 (0.0035) 119.51 (0.28) 119.70 (0.28) N57 - C71 C67 N58 - Distance Angles C76 1.3339 (0.0055) C72 1.3460 (0.0054) 118.18 (0.38) Mn4 2.2578 (0.0035) 124.02 (0.30) 117.76 (0.27) N58 - C76 C72 O1 - Distance Angles Cl1 1.4378 (0.0028) O1 - O2 - Distance Angles Cl1 1.4210 (0.0030) O2 - O3 - Distance Angles Cl1 1.4214 (0.0029) O3 - O4 - Distance Angles Cl1 1.4333 (0.0030) O4 - Cl1 - Distance Angles O2 1.4210 (0.0030) O3 1.4214 (0.0029) 110.15 (0.20) O4 1.4333 (0.0030) 110.84 (0.22) 109.17 (0.19) O1 1.4378 (0.0028) 108.67 (0.19) 109.36 (0.20) 108.62 (0.21) Cl1 - O2 O3 O4 O11 - Distance Angles Cl11 1.4101 (0.0043) O11 - O12 - Distance Angles Cl11 1.4286 (0.0037) O12 - O13 - Distance Angles Cl11 1.4250 (0.0035) O13 - O14 - Distance Angles Cl11 1.4206 (0.0032) O14 - Cl11 - Distance Angles O11 1.4101 (0.0043) O14 1.4206 (0.0032) 109.67 (0.25) O13 1.4250 (0.0035) 107.91 (0.32) 109.51 (0.25) O12 1.4286 (0.0037) 112.36 (0.33) 109.81 (0.24) 107.50 (0.22) Cl11 - O11 O14 O13 O21 - Distance Angles Cl21 1.4274 (0.0030) O21 - O22 - Distance Angles Cl21 1.4387 (0.0033) O22 - O23 - Distance Angles Cl21 1.4249 (0.0033) O23 - O24 - Distance Angles Cl21 1.4300 (0.0030) O24 - Cl21 - Distance Angles O23 1.4249 (0.0033) O21 1.4274 (0.0030) 109.98 (0.20) O24 1.4300 (0.0030) 109.52 (0.21) 110.51 (0.19) O22 1.4387 (0.0033) 109.67 (0.23) 109.49 (0.19) 107.62 (0.20) Cl21 - O23 O21 O24 O31_a - Distance Angles Cl31_a 1.4244 (0.0050) O31_a - O32_a - Distance Angles Cl31_a 1.4326 (0.0049) O32_a - O33_a - Distance Angles Cl31_a 1.4217 (0.0054) O33_a - O34_a - Distance Angles Cl31_a 1.4128 (0.0051) O34_a - Cl31_a - Distance Angles O34_a 1.4128 (0.0051) O33_a 1.4217 (0.0054) 107.85 (0.44) O31_a 1.4244 (0.0050) 109.91 (0.41) 109.23 (0.43) O32_a 1.4326 (0.0049) 110.22 (0.39) 109.45 (0.41) 110.14 (0.42) Cl31_a - O34_a O33_a O31_a O36_b - Distance Angles Cl36_b 1.4125 (0.0137) O36_b - O37_b - Distance Angles Cl36_b 1.4114 (0.0138) O37_b - O38_b - Distance Angles Cl36_b 1.4139 (0.0138) O38_b - O39_b - Distance Angles Cl36_b 1.4382 (0.0139) O39_b - Cl36_b - Distance Angles O37_b 1.4114 (0.0137) O36_b 1.4125 (0.0137) 109.43 (1.66) O38_b 1.4139 (0.0138) 111.35 (1.53) 110.92 (1.63) O39_b 1.4382 (0.0139) 111.03 (1.63) 106.09 (1.68) 107.90 (1.72) Cl36_b - O37_b O36_b O38_b O41 - Distance Angles Cl41 1.4334 (0.0032) O41 - O42 - Distance Angles Cl41 1.4331 (0.0035) O42 - O43 - Distance Angles Cl41 1.4287 (0.0035) O43 - O44 - Distance Angles Cl41 1.4448 (0.0032) O44 - Cl41 - Distance Angles O43 1.4287 (0.0035) O42 1.4331 (0.0035) 110.25 (0.23) O41 1.4334 (0.0033) 109.60 (0.22) 109.34 (0.22) O44 1.4448 (0.0032) 109.32 (0.21) 109.69 (0.20) 108.62 (0.21) Cl41 - O43 O42 O41 O51_a - Distance Angles Cl51_a 1.4289 (0.0058) O51_a - O52_a - Distance Angles Cl51_a 1.4077 (0.0065) O52_a - O53_a - Distance Angles Cl51_a 1.4521 (0.0064) O53_a - O54_a - Distance Angles Cl51_a 1.4228 (0.0062) O54_a - Cl51_a - Distance Angles O52_a 1.4077 (0.0065) O54_a 1.4228 (0.0062) 111.32 (0.60) O51_a 1.4289 (0.0058) 111.57 (0.53) 110.39 (0.59) O53_a 1.4521 (0.0064) 109.13 (0.53) 107.23 (0.63) 107.00 (0.49) Cl51_a - O52_a O54_a O51_a O56_b - Distance Angles Cl56_b 1.4372 (0.0124) O56_b - O57_b - Distance Angles Cl56_b 1.4166 (0.0128) O57_b - O58_b - Distance Angles Cl56_b 1.4180 (0.0130) O58_b - O59_b - Distance Angles Cl56_b 1.4387 (0.0128) O59_b - Cl56_b - Distance Angles O57_b 1.4166 (0.0128) O58_b 1.4180 (0.0130) 111.23 (1.38) O56_b 1.4372 (0.0125) 113.95 (1.38) 108.14 (1.41) O59_b 1.4387 (0.0128) 110.10 (1.63) 105.77 (1.55) 107.24 (1.61) Cl56_b - O57_b O58_b O56_b O61 - Distance Angles Cl61 1.4055 (0.0037) O61 - O62 - Distance Angles Cl61 1.3882 (0.0044) O62 - O63 - Distance Angles Cl61 1.4005 (0.0040) O63 - O64 - Distance Angles Cl61 1.4595 (0.0042) O64 - Cl61 - Distance Angles O62 1.3882 (0.0044) O63 1.4005 (0.0040) 114.20 (0.33) O61 1.4055 (0.0037) 111.69 (0.29) 112.20 (0.31) O64 1.4595 (0.0042) 107.91 (0.35) 106.26 (0.28) 103.79 (0.28) Cl61 - O62 O63 O61 O71_a - Distance Angles Cl71_a 1.4386 (0.0096) O71_a - O72_a - Distance Angles Cl71_a 1.3576 (0.0100) O72_a - O73_a - Distance Angles Cl71_a 1.3934 (0.0098) O73_a - O74_a - Distance Angles Cl71_a 1.4497 (0.0108) O74_a - Cl71_a - Distance Angles O72_a 1.3576 (0.0100) O73_a 1.3934 (0.0098) 119.09 (0.95) O71_a 1.4386 (0.0096) 108.03 (0.94) 104.56 (0.70) O74_a 1.4497 (0.0108) 107.48 (0.89) 110.27 (0.96) 106.75 (0.97) Cl71_a - O72_a O73_a O71_a O76_b - Distance Angles Cl76_b 1.4524 (0.0094) O76_b - O77_b - Distance Angles Cl76_b 1.4022 (0.0099) O77_b - O78_b - Distance Angles Cl76_b 1.4029 (0.0099) O78_b - O79_b - Distance Angles Cl76_b 1.4325 (0.0097) O79_b - Cl76_b - Distance Angles O77_b 1.4022 (0.0099) O78_b 1.4029 (0.0099) 119.84 (0.92) O79_b 1.4325 (0.0097) 107.41 (0.84) 100.67 (0.84) O76_b 1.4524 (0.0094) 118.06 (0.85) 109.00 (0.88) 97.85 (0.77) Cl76_b - O77_b O78_b O79_b C101 - Distance Angles N101 1.4670 (0.0073) H10A 0.9800 109.47 H10B 0.9800 109.47 109.47 H10C 0.9800 109.47 109.47 109.47 C101 - N101 H10A H10B N101 - Distance Angles O101 1.2054 (0.0056) O102 1.2152 (0.0056) 124.92 (0.58) C101 1.4670 (0.0073) 117.60 (0.51) 117.45 (0.53) N101 - O101 O102 O101 - Distance Angles N101 1.2054 (0.0056) O101 - O102 - Distance Angles N101 1.2152 (0.0056) O102 - C111 - Distance Angles N111 1.4498 (0.0069) H11C 0.9800 109.47 H11D 0.9800 109.47 109.47 H11E 0.9800 109.47 109.47 109.47 C111 - N111 H11C H11D N111 - Distance Angles O111 1.1994 (0.0050) O112 1.2080 (0.0051) 124.65 (0.46) C111 1.4498 (0.0069) 119.62 (0.50) 115.54 (0.52) N111 - O111 O112 O111 - Distance Angles N111 1.1994 (0.0050) O111 - O112 - Distance Angles N111 1.2080 (0.0051) O112 - C121 - Distance Angles N121 1.4819 (0.0071) H12A 0.9800 109.47 H12B 0.9800 109.47 109.47 H12C 0.9800 109.47 109.47 109.47 C121 - N121 H12A H12B N121 - Distance Angles O122 1.1974 (0.0054) O121 1.2128 (0.0055) 124.06 (0.58) C121 1.4819 (0.0071) 117.71 (0.56) 118.22 (0.48) N121 - O122 O121 O121 - Distance Angles N121 1.2128 (0.0055) O121 - O122 - Distance Angles N121 1.1974 (0.0054) O122 - C131 - Distance Angles N131 1.4631 (0.0067) H13C 0.9800 109.47 H13D 0.9800 109.47 109.47 H13E 0.9800 109.47 109.47 109.47 C131 - N131 H13C H13D N131 - Distance Angles O131 1.2089 (0.0053) O132 1.2149 (0.0055) 124.35 (0.54) C131 1.4631 (0.0067) 117.76 (0.48) 117.90 (0.48) N131 - O131 O132 O131 - Distance Angles N131 1.2089 (0.0053) O131 - O132 - Distance Angles N131 1.2149 (0.0055) O132 - C141 - Distance Angles N141 1.4636 (0.0063) H14A 0.9800 109.47 H14B 0.9800 109.47 109.47 H14C 0.9800 109.47 109.47 109.47 C141 - N141 H14A H14B N141 - Distance Angles O141 1.2153 (0.0049) O142 1.2227 (0.0052) 122.43 (0.47) C141 1.4636 (0.0063) 119.04 (0.47) 118.53 (0.42) N141 - O141 O142 O141 - Distance Angles N141 1.2153 (0.0049) O141 - O142 - Distance Angles N141 1.2227 (0.0051) O142 - C151 - Distance Angles N151 1.4744 (0.0055) H15A 0.9800 109.47 H15B 0.9800 109.47 109.47 H15C 0.9800 109.47 109.47 109.47 C151 - N151 H15A H15B N151 - Distance Angles O151 1.2024 (0.0049) O152 1.2050 (0.0045) 123.85 (0.43) C151 1.4744 (0.0055) 117.88 (0.40) 118.27 (0.39) N151 - O151 O152 O151 - Distance Angles N151 1.2024 (0.0049) O151 - O152 - Distance Angles N151 1.2050 (0.0045) O152 - C161 - Distance Angles N161 1.4786 (0.0062) H16C 0.9800 109.47 H16D 0.9800 109.47 109.47 H16E 0.9800 109.47 109.47 109.47 C161 - N161 H16C H16D N161 - Distance Angles O161 1.2112 (0.0054) O162 1.2155 (0.0053) 123.65 (0.49) C161 1.4786 (0.0062) 118.55 (0.51) 117.80 (0.47) N161 - O161 O162 O161 - Distance Angles N161 1.2112 (0.0054) O161 - O162 - Distance Angles N161 1.2155 (0.0053) O162 - C171 - Distance Angles N171 1.4906 (0.0060) H17A 0.9800 109.47 H17B 0.9800 109.47 109.47 H17C 0.9800 109.47 109.47 109.47 C171 - N171 H17A H17B N171 - Distance Angles O172 1.2185 (0.0050) O171 1.2232 (0.0050) 122.95 (0.44) C171 1.4906 (0.0060) 119.16 (0.45) 117.89 (0.45) N171 - O172 O171 O171 - Distance Angles N171 1.2232 (0.0050) O171 - O172 - Distance Angles N171 1.2185 (0.0050) O172 - C181_a - Distance Angles N181_a 1.4693 (0.0111) H18A_a 0.9800 109.47 H18B_a 0.9800 109.47 109.47 H18C_a 0.9800 109.47 109.47 109.47 C181_a - N181_a H18A_a H18B_a N181_a - Distance Angles O181_a 1.2082 (0.0111) O182_a 1.2118 (0.0082) 123.67 (1.01) C181_a 1.4693 (0.0110) 118.13 (1.07) 118.19 (0.92) N181_a - O181_a O182_a O181_a - Distance Angles N181_a 1.2082 (0.0111) O181_a - O182_a - Distance Angles N181_a 1.2118 (0.0082) O182_a - C183_b - Distance Angles N183_b 1.4757 (0.0126) H18D_b 0.9800 109.47 H18E_b 0.9800 109.47 109.47 H18F_b 0.9800 109.47 109.47 109.47 C183_b - N183_b H18D_b H18E_b N183_b - Distance Angles O184_b 1.2036 (0.0126) O183_b 1.2076 (0.0105) 124.72 (1.35) C183_b 1.4757 (0.0126) 118.40 (1.48) 116.88 (1.40) N183_b - O184_b O183_b O183_b - Distance Angles N183_b 1.2076 (0.0105) O183_b - O184_b - Distance Angles N183_b 1.2036 (0.0126) O184_b - O201 - Distance Angles H201 0.8422 (0.0052) H202 0.8430 (0.0051) 106.19 (0.87) O201 - H201 O211 - Distance Angles H211 0.8392 (0.0051) H212 0.8393 (0.0051) 107.12 (0.89) O211 - H211 FMAP and GRID set by program FMAP 2 2 123 GRID -0.833 -1 -1 0.833 1 1 R1 = 0.1022 for 27697 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.35 at 0.4831 0.2753 0.4764 [ 1.18 A from O62 ] Deepest hole -0.63 at 0.4757 0.8804 0.4726 [ 0.17 A from O74 ] Mean = 0.00, Rms deviation from mean = 0.09 e/A^3, Highest memory used = 19588 /320793 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.4831 0.2753 0.4764 1.00000 0.05 1.35 1.18 O62 1.64 CL61 1.99 O61 2.25 H17A Q2 1 0.5318 0.3363 0.4386 1.00000 0.05 0.97 1.19 O64 1.28 CL61 1.28 O62 2.00 H6B Q3 1 0.4794 0.1285 0.5597 1.00000 0.05 0.85 0.85 O73 1.04 O78 1.27 CL71 1.27 CL76 Q4 1 0.4976 0.1557 0.6279 1.00000 0.05 0.75 0.83 O73 1.28 O77 1.34 CL76 1.39 CL71 Q5 1 -0.0017 0.5762 -0.0015 1.00000 0.05 0.67 1.09 O11 1.38 CL11 1.85 O12 1.97 O14 Q6 1 0.4989 0.0966 0.5194 1.00000 0.05 0.66 0.76 O78 0.98 O74 1.74 CL71 1.77 CL76 Q7 1 0.4692 0.8245 0.2240 1.00000 0.05 0.66 0.77 H11E 0.99 C111 1.31 H11C 1.66 N111 Q8 1 0.2199 0.3856 0.1679 1.00000 0.05 0.59 0.98 O22 1.25 CL21 1.52 O23 2.26 O21 Q9 1 0.5699 0.1282 0.6677 1.00000 0.05 0.56 0.86 O77 0.96 O72 1.35 CL76 1.44 CL71 Q10 1 0.2865 0.8092 0.3401 1.00000 0.05 0.56 1.51 O122 1.71 H12C 1.82 C121 1.84 H12A Shortest distances between peaks (including symmetry equivalents) 3 6 1.37 3 4 1.47 4 9 1.83 1 2 2.28 3 9 2.52 4 6 2.69 4 7 2.88 7 9 2.98 Time profile in seconds ----------------------- 0.04: Read and process instructions 0.00: Fit rigid groups 0.04: Interpret restraints etc. 0.01: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.69: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.45: Set up l.s. refinement 0.01: Generate idealized H-atoms 210.71: Structure factors and derivatives 3178.26: Sum l.s. matrices 0.43: Generate and apply antibumping restraints 0.70: Apply other restraints 271.50: Solve l.s. equations 0.00: Generate HTAB table 0.30: Other dependent quantities, CIF, tables 0.83: Analysis of variance 0.21: Merge reflections for Fourier and .fcf 0.47: Fourier summations 0.65: Peaksearch 0.01: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s93 finished at 13:05:56 Total CPU time: 3667.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++