+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s92 started at 13:00:48 on 13-Oct-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL s92 in P-1 CELL 0.71073 12.7864 17.1825 22.7443 99.355 99.419 99.681 ZERR 2.00 0.0005 0.0007 0.0008 0.002 0.003 0.004 LATT 1 SFAC C H N O F S PB UNIT 120 132 60 68 36 12 8 V = 4765.68 F(000) = 2988.0 Mu = 7.31 mm-1 Cell Wt = 6229.10 Rho = 2.170 MERG 2 OMIT -3.00 55.00 OMIT -4 1 2 OMIT 0 5 0 OMIT -4 -3 4 OMIT -2 2 6 EADP C76A C76B EADP O76A O76B EADP O77A O77B EADP O78A O78B EADP F76A F76B EADP F77A F77B EADP F78A F78B EADP S76A S76B DFIX 0.84 0.005 O1W H1WA O1W H1WB O2W H2WA O2W H2WB DFIX 0.84 0.005 O3W H3WA O3W H3WB O4W H4WA O4W H4WB DFIX 0.84 0.005 O5W H5WA O5W H5WB O6W H6WA O6W H6WB DFIX 0.84 0.005 O7W H7WA O7W H7WB O8W H8WA O8W H8WB DFIX 0.84 0.005 O9W H9WA O9W H9WB O10W H10W O10W H11W DANG 1.35 0.005 H1WA H1WB H2WA H2WB H3WA H3WB DANG 1.35 0.005 H4WA H4WB H5WA H5WB H6WA H6WB DANG 1.35 0.005 H7WA H7WB H8WA H8WB H9WA H9WB H10W H11W FMAP 2 PLAN 10 SIZE 0.04 0.16 0.24 ACTA BOND $H WGHT 0.02740 15.79390 L.S. 10 TEMP -153.00 FVAR 0.57521 0.51352 PB1 7 0.166985 0.272116 -0.086640 11.00000 0.03177 0.02361 = 0.02432 0.00458 0.00017 0.00157 PB2 7 0.327403 0.296300 0.089447 11.00000 0.02487 0.02126 = 0.02287 0.00453 0.00364 0.00436 PB3 7 0.464841 0.321270 0.401993 11.00000 0.02347 0.02513 = 0.02180 0.00410 0.00241 0.00461 PB4 7 0.519301 0.296213 0.574801 11.00000 0.03143 0.02574 = 0.02272 0.00505 0.00599 0.00895 MOLE 1 C1 1 0.218804 0.450167 -0.150908 11.00000 0.03079 0.03437 = 0.02529 0.00598 -0.00256 0.00164 AFIX 43 H1 2 0.170678 0.415913 -0.185096 11.00000 -1.20000 AFIX 0 C2 1 0.269172 0.525578 -0.157568 11.00000 0.02922 0.03228 = 0.02852 0.01360 0.00498 0.00952 AFIX 43 H2 2 0.257030 0.542189 -0.195537 11.00000 -1.20000 AFIX 0 C3 1 0.337895 0.576019 -0.106989 11.00000 0.02584 0.02795 = 0.02980 0.00832 0.00727 0.00398 AFIX 43 H3 2 0.371470 0.628772 -0.109448 11.00000 -1.20000 AFIX 0 C4 1 0.356978 0.548367 -0.052680 11.00000 0.02586 0.02763 = 0.02402 0.00567 0.00405 0.00564 AFIX 43 H4 2 0.405050 0.581256 -0.017868 11.00000 -1.20000 AFIX 0 C5 1 0.304122 0.471654 -0.050625 11.00000 0.02622 0.02166 = 0.02473 0.00340 0.00339 0.00719 C6 1 0.321715 0.436723 0.005582 11.00000 0.02685 0.02627 = 0.02348 0.00731 0.00538 0.00706 C7 1 0.457165 0.491846 0.152087 11.00000 0.02713 0.02253 = 0.02136 0.00515 0.00495 0.00661 C8 1 0.473278 0.455068 0.207166 11.00000 0.02609 0.02316 = 0.02175 0.00294 0.00346 0.00550 C9 1 0.436388 0.344832 0.249970 11.00000 0.03526 0.02373 = 0.02670 0.00615 0.00164 0.00169 AFIX 43 H9 2 0.405074 0.289354 0.244780 11.00000 -1.20000 AFIX 0 C10 1 0.533438 0.498194 0.263192 11.00000 0.02895 0.02181 = 0.02361 0.00325 0.00373 0.00353 AFIX 43 H10 2 0.570327 0.552273 0.267652 11.00000 -1.20000 AFIX 0 C11 1 0.537522 0.459223 0.312319 11.00000 0.02635 0.02575 = 0.02383 0.00296 0.00311 0.00724 C12 1 0.590649 0.500578 0.375628 11.00000 0.02638 0.02566 = 0.02345 0.00421 0.00379 0.00658 C13 1 0.614706 0.453353 0.516072 11.00000 0.02524 0.02478 = 0.02215 0.00067 0.00329 0.00773 C14 1 0.668859 0.488124 0.580785 11.00000 0.02618 0.02887 = 0.02181 0.00197 0.00306 0.01144 C15 1 0.732375 0.564657 0.598541 11.00000 0.03283 0.03220 = 0.02568 0.00196 0.00067 0.00989 AFIX 43 H15 2 0.744497 0.597605 0.569609 11.00000 -1.20000 AFIX 0 C16 1 0.778061 0.592158 0.659852 11.00000 0.03616 0.03868 = 0.03208 -0.00254 -0.00242 0.00526 AFIX 43 H16 2 0.821695 0.644557 0.673715 11.00000 -1.20000 AFIX 0 C17 1 0.758712 0.541548 0.700519 11.00000 0.05155 0.04837 = 0.02012 0.00215 -0.00309 0.01177 AFIX 43 H17 2 0.788568 0.558944 0.742661 11.00000 -1.20000 AFIX 0 C18 1 0.695899 0.466230 0.678774 11.00000 0.05032 0.04249 = 0.02020 0.00518 0.00142 0.01016 AFIX 43 H18 2 0.683348 0.431888 0.706751 11.00000 -1.20000 AFIX 0 N1 3 0.234772 0.423329 -0.098582 11.00000 0.02894 0.02654 = 0.02527 0.00674 0.00079 0.00299 N2 3 0.385259 0.483259 0.053479 11.00000 0.02822 0.02290 = 0.02046 0.00394 0.00196 0.00249 N3 3 0.398702 0.444288 0.102991 11.00000 0.02762 0.02253 = 0.02070 0.00481 0.00424 0.00214 N4 3 0.503687 0.568456 0.155632 11.00000 0.03815 0.02072 = 0.01771 0.00262 0.00021 0.00028 AFIX 93 H4A 2 0.495886 0.590355 0.123201 11.00000 -1.20000 H4B 2 0.542176 0.597095 0.190402 11.00000 -1.20000 AFIX 0 N5 3 0.424523 0.377556 0.200608 11.00000 0.02817 0.02626 = 0.02407 0.00553 0.00367 0.00528 N6 3 0.487106 0.381592 0.305196 11.00000 0.03002 0.02577 = 0.02391 0.00474 0.00297 0.00419 N7 3 0.642667 0.577483 0.386597 11.00000 0.03727 0.02282 = 0.02111 0.00206 -0.00058 0.00292 AFIX 93 H7A 2 0.670545 0.602841 0.424175 11.00000 -1.20000 H7B 2 0.648967 0.602656 0.356225 11.00000 -1.20000 AFIX 0 N8 3 0.577439 0.458615 0.417684 11.00000 0.02833 0.02469 = 0.01867 0.00044 -0.00059 0.00546 N9 3 0.628988 0.498819 0.476202 11.00000 0.02727 0.02834 = 0.02166 0.00067 0.00031 0.00543 N10 3 0.651082 0.438579 0.619554 11.00000 0.03762 0.03312 = 0.02422 0.00367 0.00330 0.01125 O1 4 0.271906 0.363334 0.002460 11.00000 0.03504 0.02348 = 0.02218 0.00514 0.00057 0.00013 O2 4 0.560867 0.379946 0.504528 11.00000 0.03531 0.02453 = 0.02157 0.00374 0.00240 0.00492 MOLE 2 C21 1 -0.056464 0.351887 -0.048459 11.00000 0.04786 0.02816 = 0.04167 0.01245 -0.00324 0.00779 AFIX 43 H21 2 -0.038190 0.385804 -0.075858 11.00000 -1.20000 AFIX 0 C22 1 -0.146323 0.358414 -0.024008 11.00000 0.04486 0.03381 = 0.04882 0.00642 -0.00112 0.01758 AFIX 43 H22 2 -0.188743 0.396579 -0.033899 11.00000 -1.20000 AFIX 0 C23 1 -0.174417 0.308512 0.015367 11.00000 0.03525 0.03704 = 0.04898 0.00599 0.00295 0.01694 AFIX 43 H23 2 -0.236538 0.311768 0.032818 11.00000 -1.20000 AFIX 0 C24 1 -0.110323 0.253658 0.028920 11.00000 0.03350 0.02930 = 0.03393 0.00385 0.00249 0.00873 AFIX 43 H24 2 -0.128105 0.218527 0.055604 11.00000 -1.20000 AFIX 0 C25 1 -0.019384 0.250961 0.002719 11.00000 0.02743 0.02486 = 0.02761 0.00171 -0.00372 0.00349 C26 1 0.055771 0.195270 0.016464 11.00000 0.02546 0.02397 = 0.02323 0.00025 -0.00119 0.00259 C27 1 0.061765 0.030416 0.083567 11.00000 0.02717 0.02206 = 0.02216 0.00213 0.00282 0.00506 C28 1 0.142527 -0.014108 0.109627 11.00000 0.02930 0.02466 = 0.02170 0.00425 0.00463 0.00887 C29 1 0.180836 -0.132197 0.128574 11.00000 0.03997 0.02245 = 0.03956 0.00303 -0.00331 0.00470 AFIX 43 H29 2 0.159647 -0.189071 0.122567 11.00000 -1.20000 AFIX 0 C30 1 0.242568 0.026783 0.143492 11.00000 0.02875 0.02189 = 0.01919 0.00205 0.00466 0.00394 AFIX 43 H30 2 0.264974 0.083382 0.148032 11.00000 -1.20000 AFIX 0 C31 1 0.308332 -0.019660 0.170460 11.00000 0.02961 0.02507 = 0.02089 0.00219 0.00688 0.00870 C32 1 0.414366 0.016747 0.212756 11.00000 0.02737 0.03072 = 0.01763 0.00385 0.00508 0.00946 C33 1 0.538553 0.178701 0.312958 11.00000 0.02793 0.02423 = 0.02572 0.00742 0.00177 0.00598 C34 1 0.645039 0.216969 0.353758 11.00000 0.02912 0.02390 = 0.02275 0.00519 0.00518 0.00461 C35 1 0.737265 0.185289 0.354495 11.00000 0.03451 0.03108 = 0.02884 0.00246 0.00345 0.00992 AFIX 43 H35 2 0.736288 0.136572 0.327602 11.00000 -1.20000 AFIX 0 C36 1 0.831085 0.225119 0.394739 11.00000 0.02856 0.03775 = 0.03706 0.00339 0.00365 0.00875 AFIX 43 H36 2 0.895055 0.203632 0.396563 11.00000 -1.20000 AFIX 0 C37 1 0.830411 0.297265 0.432593 11.00000 0.02455 0.03906 = 0.03421 -0.00008 0.00120 0.00277 AFIX 43 H37 2 0.894380 0.326872 0.459785 11.00000 -1.20000 AFIX 0 C38 1 0.734742 0.324808 0.429730 11.00000 0.02849 0.02805 = 0.02819 0.00033 0.00234 0.00081 AFIX 43 H38 2 0.734364 0.374090 0.455546 11.00000 -1.20000 AFIX 0 N21 3 0.007631 0.299165 -0.035313 11.00000 0.03392 0.02184 = 0.03402 0.00588 -0.00190 0.00578 N22 3 0.019581 0.140292 0.045528 11.00000 0.02773 0.02593 = 0.02597 0.00777 0.00362 0.00774 N23 3 0.094668 0.093089 0.060729 11.00000 0.02342 0.02450 = 0.02701 0.00544 0.00486 0.00626 AFIX 43 H23A 2 0.161556 0.105025 0.055167 11.00000 -1.20000 AFIX 0 N24 3 -0.040881 0.007382 0.086578 11.00000 0.02335 0.03032 = 0.03783 0.01194 0.00553 0.00606 AFIX 93 H24A 2 -0.089146 0.034489 0.072986 11.00000 -1.20000 H24B 2 -0.060947 -0.035058 0.102175 11.00000 -1.20000 AFIX 0 N25 3 0.109719 -0.094063 0.102215 11.00000 0.03139 0.02295 = 0.03175 0.00442 0.00101 0.00680 N26 3 0.278704 -0.099685 0.162549 11.00000 0.03274 0.02309 = 0.02986 0.00160 -0.00194 0.00632 N27 3 0.463685 -0.033182 0.240767 11.00000 0.02944 0.02790 = 0.03296 0.00705 0.00025 0.00458 AFIX 93 H27A 2 0.523502 -0.014206 0.268200 11.00000 -1.20000 H27B 2 0.436511 -0.085204 0.231874 11.00000 -1.20000 AFIX 0 N28 3 0.443831 0.094329 0.220658 11.00000 0.02845 0.02668 = 0.02795 -0.00126 -0.00333 0.00759 N29 3 0.540970 0.125230 0.264157 11.00000 0.02777 0.02587 = 0.03083 -0.00096 -0.00310 0.00770 AFIX 43 H29A 2 0.601379 0.109407 0.258983 11.00000 -1.20000 AFIX 0 N30 3 0.642686 0.285491 0.392405 11.00000 0.02379 0.02569 = 0.02285 0.00230 0.00392 0.00249 O21 4 0.147829 0.206612 0.000493 11.00000 0.02640 0.02704 = 0.03034 0.00899 0.00337 0.00435 O22 4 0.452172 0.196068 0.324699 11.00000 0.02757 0.03304 = 0.02777 -0.00050 0.00347 0.00497 MOLE 3 C41 1 0.138958 0.417361 0.111208 11.00000 0.03804 0.02776 = 0.03638 0.01062 0.00924 0.00932 AFIX 43 H41 2 0.178915 0.445300 0.086621 11.00000 -1.20000 AFIX 0 C42 1 0.051706 0.446729 0.129277 11.00000 0.04511 0.03158 = 0.04471 0.01129 0.01027 0.01851 AFIX 43 H42 2 0.033147 0.494005 0.117511 11.00000 -1.20000 AFIX 0 C43 1 -0.007261 0.406143 0.164480 11.00000 0.03540 0.03738 = 0.04318 0.00629 0.01127 0.01725 AFIX 43 H43 2 -0.066776 0.425202 0.177644 11.00000 -1.20000 AFIX 0 C44 1 0.021656 0.337143 0.180345 11.00000 0.02903 0.03434 = 0.03703 0.00680 0.00979 0.00823 AFIX 43 H44 2 -0.018934 0.307239 0.203627 11.00000 -1.20000 AFIX 0 C45 1 0.110930 0.312303 0.161701 11.00000 0.02522 0.02138 = 0.02310 -0.00005 0.00149 0.00573 C46 1 0.154732 0.240978 0.179910 11.00000 0.02538 0.02048 = 0.02415 0.00101 0.00206 0.00274 C47 1 0.079451 0.084815 0.249622 11.00000 0.03058 0.02506 = 0.02387 0.00231 0.00585 0.00754 C48 1 0.129566 0.022552 0.276397 11.00000 0.03003 0.02507 = 0.02610 0.00508 0.00972 0.00617 C49 1 0.119648 -0.107716 0.286269 11.00000 0.04197 0.02093 = 0.04268 0.00351 -0.00003 0.00257 AFIX 43 H49 2 0.079655 -0.161519 0.276428 11.00000 -1.20000 AFIX 0 C50 1 0.231635 0.043714 0.313879 11.00000 0.03149 0.02271 = 0.03138 0.00448 0.00943 0.00401 AFIX 43 H50 2 0.271793 0.097469 0.323806 11.00000 -1.20000 AFIX 0 C51 1 0.271050 -0.018764 0.335848 11.00000 0.02853 0.02412 = 0.02445 0.00227 0.00785 0.00549 C52 1 0.378688 -0.005835 0.376672 11.00000 0.03133 0.02601 = 0.02381 0.00665 0.00780 0.00794 C53 1 0.553989 0.154316 0.475442 11.00000 0.02579 0.02579 = 0.02480 0.00724 0.00887 0.00726 C54 1 0.662856 0.174144 0.515040 11.00000 0.02774 0.03106 = 0.02487 0.00736 0.00554 0.00858 C55 1 0.740392 0.126930 0.508902 11.00000 0.03418 0.03817 = 0.03353 0.00741 0.01060 0.01447 AFIX 43 H55 2 0.724192 0.078447 0.479374 11.00000 -1.20000 AFIX 0 C56 1 0.840888 0.151594 0.546286 11.00000 0.02977 0.05594 = 0.03873 0.01838 0.00712 0.01699 AFIX 43 H56 2 0.894734 0.120088 0.542830 11.00000 -1.20000 AFIX 0 C57 1 0.862981 0.222265 0.588770 11.00000 0.02739 0.05501 = 0.03704 0.01348 0.00327 0.00569 AFIX 43 H57 2 0.932431 0.240922 0.614245 11.00000 -1.20000 AFIX 0 C58 1 0.781050 0.265534 0.593385 11.00000 0.03260 0.04354 = 0.02855 0.00740 0.00193 0.00552 AFIX 43 H58 2 0.795104 0.313395 0.623410 11.00000 -1.20000 AFIX 0 N41 3 0.168853 0.351550 0.126990 11.00000 0.03067 0.02235 = 0.02922 0.00458 0.00656 0.00737 N42 3 0.102895 0.202096 0.215921 11.00000 0.02459 0.03036 = 0.03436 0.01082 0.00814 0.00905 AFIX 43 H42A 2 0.042137 0.213399 0.225021 11.00000 -1.20000 AFIX 0 N43 3 0.149518 0.142280 0.238710 11.00000 0.03077 0.02965 = 0.02905 0.01031 0.00978 0.00897 N44 3 -0.028197 0.073800 0.238482 11.00000 0.02826 0.03170 = 0.04292 0.01101 0.00539 0.00545 AFIX 93 H44A 2 -0.060499 0.108249 0.221506 11.00000 -1.20000 H44B 2 -0.066952 0.032079 0.248105 11.00000 -1.20000 AFIX 0 N45 3 0.072306 -0.052597 0.262546 11.00000 0.03459 0.02640 = 0.03244 0.00696 0.00166 0.00416 N46 3 0.216709 -0.094782 0.322107 11.00000 0.03592 0.02273 = 0.03534 0.00355 0.00356 0.00438 N47 3 0.427373 -0.066827 0.379299 11.00000 0.03708 0.02501 = 0.03179 0.00352 0.00348 0.01129 AFIX 93 H47A 2 0.491606 -0.059841 0.402652 11.00000 -1.20000 H47B 2 0.395835 -0.114775 0.357711 11.00000 -1.20000 AFIX 0 N48 3 0.422204 0.067052 0.407990 11.00000 0.02796 0.02280 = 0.03043 0.00395 0.00567 0.00930 AFIX 43 H48 2 0.386276 0.106364 0.406757 11.00000 -1.20000 AFIX 0 N49 3 0.526119 0.081085 0.443171 11.00000 0.02579 0.02609 = 0.03036 0.00405 0.00614 0.00850 N50 3 0.683587 0.242487 0.557338 11.00000 0.02838 0.03269 = 0.02330 0.00576 0.00420 0.00598 O41 4 0.234682 0.222492 0.161465 11.00000 0.02699 0.02793 = 0.03342 0.00944 0.00888 0.00825 O42 4 0.495195 0.208749 0.475806 11.00000 0.02564 0.02729 = 0.02523 0.00628 0.00631 0.00872 MOLE 4 C61 1 0.523416 0.169171 -0.070117 11.00000 0.03000 0.04255 = 0.04884 -0.00470 0.00925 0.00119 O61 4 0.339170 0.200003 -0.055511 11.00000 0.02953 0.03029 = 0.04115 0.00907 0.01020 0.00377 O62 4 0.462455 0.302571 -0.085707 11.00000 0.05568 0.03506 = 0.04369 0.01624 0.00927 -0.00295 O63 4 0.498537 0.276412 0.016661 11.00000 0.04759 0.03856 = 0.03023 0.00078 0.00579 -0.00207 F61 5 0.483247 0.132733 -0.127094 11.00000 0.06076 0.06221 = 0.04765 -0.01607 0.01713 0.00787 F62 5 0.627511 0.201875 -0.065049 11.00000 0.03298 0.07589 = 0.09458 -0.01766 0.02285 0.00346 F63 5 0.517377 0.113999 -0.035250 11.00000 0.06603 0.04400 = 0.08007 0.01302 0.00122 0.02350 S61 6 0.449123 0.246090 -0.046144 11.00000 0.03269 0.02454 = 0.02915 0.00477 0.00932 0.00230 MOLE 5 SAME C61 > S61 C64 1 0.884890 0.786067 0.499721 11.00000 0.03286 0.05321 = 0.05564 0.00233 0.01042 0.01329 O64 4 0.693447 0.712923 0.502339 11.00000 0.03292 0.03173 = 0.04176 -0.00278 0.00784 0.00316 O65 4 0.746277 0.857408 0.543079 11.00000 0.02899 0.03324 = 0.06866 -0.00328 0.01172 0.00524 O66 4 0.821729 0.764259 0.598686 11.00000 0.10651 0.05123 = 0.03383 0.01049 -0.00079 -0.00873 F64 5 0.850394 0.793527 0.443169 11.00000 0.07315 0.10192 = 0.04273 0.00664 0.02778 -0.00233 F65 5 0.926254 0.720777 0.497630 11.00000 0.05568 0.08434 = 0.13216 -0.00297 0.01741 0.04463 F66 5 0.963684 0.848407 0.526922 11.00000 0.02759 0.07968 = 0.09074 -0.00156 0.01382 -0.00303 S64 6 0.774210 0.779800 0.540720 11.00000 0.03517 0.03118 = 0.03079 0.00179 0.01047 0.00283 MOLE 6 SAME C61 > S61 C67 1 0.872067 0.973153 0.373784 11.00000 0.04040 0.04984 = 0.03824 0.00920 0.00813 0.01162 O67 4 0.788927 0.914277 0.261360 11.00000 0.06487 0.11805 = 0.03585 0.01779 0.02344 0.04571 O68 4 0.714788 0.853130 0.337274 11.00000 0.05002 0.03573 = 0.05636 0.00399 0.00506 0.01590 O69 4 0.681306 0.984430 0.323761 11.00000 0.03743 0.04127 = 0.04550 0.00834 0.00474 0.01703 F67 5 0.917252 1.043378 0.362051 11.00000 0.05318 0.06566 = 0.07494 0.02199 0.00411 -0.00634 F68 5 0.850343 0.987060 0.429751 11.00000 0.04857 0.07125 = 0.03664 -0.00124 0.00371 0.01488 F69 5 0.945707 0.926667 0.374979 11.00000 0.03978 0.09348 = 0.05525 0.02043 0.00852 0.03074 S67 6 0.750239 0.926971 0.317545 11.00000 0.03638 0.04687 = 0.02900 0.00456 0.00632 0.01740 MOLE 7 SAME C61 > S61 C70 1 0.317681 0.935349 0.907609 11.00000 0.04001 0.03781 = 0.05459 0.00424 0.00034 0.01229 O70 4 0.308816 0.788922 0.857715 11.00000 0.03500 0.03754 = 0.06638 0.00307 0.00347 0.00964 O71 4 0.281227 0.886258 0.792328 11.00000 0.04269 0.06990 = 0.04569 0.01243 0.01448 0.02079 O72 4 0.143072 0.840815 0.846696 11.00000 0.02522 0.04913 = 0.05022 0.01255 0.00542 0.00848 F70 5 0.424612 0.951381 0.914376 11.00000 0.04010 0.04672 = 0.11810 -0.00832 -0.01839 0.00501 F71 5 0.281728 1.002681 0.899429 11.00000 0.05563 0.03913 = 0.06885 0.00027 0.00534 0.01565 F72 5 0.290171 0.917257 0.958970 11.00000 0.10532 0.06920 = 0.03777 0.00178 -0.00181 0.02120 S70 6 0.256301 0.853295 0.843879 11.00000 0.02663 0.03750 = 0.03707 0.00183 0.00374 0.00862 MOLE 8 SAME C61 > S61 C73 1 0.304281 0.695225 0.206521 11.00000 0.05944 0.03936 = 0.05113 0.01449 -0.01212 0.00633 O73 4 0.480102 0.670037 0.267971 11.00000 0.05435 0.03612 = 0.03244 0.00394 0.00079 0.02244 O74 4 0.475641 0.802755 0.245740 11.00000 0.05063 0.04419 = 0.07352 0.02940 -0.00009 0.00665 O75 4 0.381123 0.755867 0.320500 11.00000 0.05799 0.06267 = 0.03511 0.00762 0.00963 0.03045 F73 5 0.331404 0.688422 0.152672 11.00000 0.12882 0.12814 = 0.03323 -0.01069 -0.01698 0.06162 F74 5 0.252866 0.625670 0.212392 11.00000 0.11636 0.06408 = 0.18836 0.07270 -0.10869 -0.04625 F75 5 0.233659 0.744372 0.207152 11.00000 0.03726 0.07372 = 0.08057 0.03665 -0.00129 0.01377 S73 6 0.422801 0.735508 0.266960 11.00000 0.04158 0.02787 = 0.02503 0.00269 0.00162 0.01254 MOLE 9 PART 1 SAME C61 > S61 C76A 1 0.958597 0.512754 0.405791 21.00000 0.05572 0.05265 = 0.04782 0.01181 -0.00812 -0.00978 O76A 4 0.994635 0.522848 0.300649 21.00000 0.12210 0.08841 = 0.05654 0.02771 0.02613 0.02397 O77A 4 0.813205 0.510642 0.315803 21.00000 0.09029 0.09023 = 0.05939 -0.02634 -0.01141 0.06447 O78A 4 0.896885 0.394726 0.313512 21.00000 0.11270 0.05648 = 0.11341 -0.00420 0.00652 0.04003 F76A 5 1.005169 0.588757 0.424529 21.00000 0.14931 0.07415 = 0.06775 -0.02778 0.02681 -0.03033 F77A 5 1.032227 0.471077 0.422623 21.00000 0.10615 0.11290 = 0.08997 0.00208 -0.00774 0.04128 F78A 5 0.880845 0.498989 0.437656 21.00000 0.08958 0.12741 = 0.05092 0.01341 0.01836 0.00801 S76A 6 0.909230 0.481079 0.325281 21.00000 0.07226 0.05453 = 0.04440 0.00187 0.01189 0.02394 PART 2 SAME C61 > S61 C76B 1 0.956279 0.531737 0.403564 -21.00000 0.05572 0.05265 = 0.04782 0.01181 -0.00812 -0.00978 O76B 4 0.963008 0.526941 0.292223 -21.00000 0.12210 0.08841 = 0.05654 0.02771 0.02613 0.02397 O77B 4 0.796916 0.463584 0.315610 -21.00000 0.09029 0.09023 = 0.05939 -0.02634 -0.01141 0.06447 O78B 4 0.959515 0.404185 0.331565 -21.00000 0.11270 0.05648 = 0.11341 -0.00420 0.00652 0.04003 F76B 5 0.926776 0.601189 0.409850 -21.00000 0.14931 0.07415 = 0.06775 -0.02778 0.02681 -0.03033 F77B 5 1.063217 0.547931 0.419678 -21.00000 0.10615 0.11290 = 0.08997 0.00208 -0.00774 0.04128 F78B 5 0.910619 0.494322 0.442909 -21.00000 0.08958 0.12741 = 0.05092 0.01341 0.01836 0.00801 S76B 6 0.911352 0.474330 0.327194 -21.00000 0.07226 0.05453 = 0.04440 0.00187 0.01189 0.02394 MOLE 10 PART 0 O1W 4 0.598376 0.863608 0.430567 11.00000 0.04118 0.04455 = 0.04765 0.02055 0.01090 0.01300 H1WA 2 0.643343 0.867647 0.462830 11.00000 -1.20000 H1WB 2 0.632781 0.861796 0.402137 11.00000 -1.20000 MOLE 11 O2W 4 0.010197 0.292006 0.819910 11.00000 0.04390 0.08410 = 0.06060 0.02620 -0.00647 -0.01049 H2WA 2 -0.055766 0.284574 0.804123 11.00000 -1.20000 H2WB 2 0.043314 0.283173 0.791194 11.00000 -1.20000 MOLE 12 O3W 4 0.112713 0.109514 -0.156768 11.00000 0.03398 0.03101 = 0.03149 0.00347 0.00673 0.00162 H3WA 2 0.072641 0.105663 -0.190728 11.00000 -1.20000 H3WB 2 0.171690 0.098472 -0.163693 11.00000 -1.20000 MOLE 13 O4W 4 0.300548 0.096898 0.033187 11.00000 0.03200 0.03722 = 0.03373 0.01260 0.00944 0.00882 H4WA 2 0.303203 0.110829 -0.000371 11.00000 -1.20000 H4WB 2 0.361586 0.115827 0.055657 11.00000 -1.20000 MOLE 14 O5W 4 0.458546 0.191605 0.131350 11.00000 0.02923 0.04201 = 0.04812 0.01981 0.00691 0.01128 H5WA 2 0.525210 0.204742 0.131944 11.00000 -1.20000 H5WB 2 0.452612 0.170080 0.161619 11.00000 -1.20000 MOLE 15 O6W 4 0.703988 0.737975 0.193780 11.00000 0.06476 0.04686 = 0.05354 0.00728 0.00890 0.00503 H6WA 2 0.640689 0.715148 0.194328 11.00000 -1.20000 H6WB 2 0.713701 0.784810 0.214451 11.00000 -1.20000 MOLE 16 O7W 4 0.737176 0.685406 0.304848 11.00000 0.05997 0.06396 = 0.05516 0.01827 0.01158 0.01678 H7WA 2 0.701851 0.692893 0.272363 11.00000 -1.20000 H7WB 2 0.734153 0.635457 0.300865 11.00000 -1.20000 MOLE 17 O8W 4 0.951847 0.679835 0.286863 11.00000 0.06054 0.08361 = 0.06224 0.00882 0.00826 0.00485 H8WA 2 0.905135 0.704432 0.298908 11.00000 -1.20000 H8WB 2 0.945720 0.637026 0.300820 11.00000 -1.20000 MOLE 18 O9W 4 0.997089 0.256370 0.306402 11.00000 0.07047 0.07190 = 0.06352 0.00810 0.03204 0.01701 H9WA 2 0.985493 0.255795 0.341679 11.00000 -1.20000 H9WB 2 0.943824 0.270438 0.286985 11.00000 -1.20000 MOLE 19 O10W 4 0.340226 0.675272 0.755314 11.00000 0.07422 0.07464 = 0.07228 0.00048 0.02139 0.02180 H10W 2 0.283951 0.658609 0.728103 11.00000 -1.20000 H11W 2 0.326681 0.712569 0.780112 11.00000 -1.20000 HKLF 4 Covalent radii and connectivity table for s92 in P-1 C 0.770 H 0.320 N 0.700 O 0.660 F 0.640 S 1.030 PB 1.600 Pb1 - O1 O21 N21 N1 O61 Pb2 - N3 O1 O41 N41 N5 Pb3 - O2 N8 N30 O22 N6 Pb4 - O2 O42 N50 N10 C1 - N1 C2 C2 - C1 C3 C3 - C2 C4 C4 - C5 C3 C5 - N1 C4 C6 C6 - O1 N2 C5 C7 - N3 N4 C8 C8 - N5 C10 C7 C9 - N6 N5 C10 - C11 C8 C11 - N6 C10 C12 C12 - N8 N7 C11 C13 - O2 N9 C14 C14 - N10 C15 C13 C15 - C14 C16 C16 - C15 C17 C17 - C18 C16 C18 - N10 C17 N1 - C1 C5 Pb1 N2 - C6 N3 N3 - C7 N2 Pb2 N4 - C7 N5 - C9 C8 Pb2 N6 - C9 C11 Pb3 N7 - C12 N8 - C12 N9 Pb3 N9 - C13 N8 N10 - C14 C18 Pb4 O1 - C6 Pb1 Pb2 O2 - C13 Pb4 Pb3 C21 - N21 C22 C22 - C21 C23 C23 - C22 C24 C24 - C23 C25 C25 - N21 C24 C26 C26 - O21 N22 C25 C27 - N23 N24 C28 C28 - N25 C30 C27 C29 - N25 N26 C30 - C28 C31 C31 - N26 C30 C32 C32 - N28 N27 C31 C33 - O22 N29 C34 C34 - N30 C35 C33 C35 - C34 C36 C36 - C35 C37 C37 - C38 C36 C38 - N30 C37 N21 - C25 C21 Pb1 N22 - C26 N23 N23 - C27 N22 N24 - C27 N25 - C29 C28 N26 - C29 C31 N27 - C32 N28 - C32 N29 N29 - C33 N28 N30 - C38 C34 Pb3 O21 - C26 Pb1 O22 - C33 Pb3 C41 - N41 C42 C42 - C43 C41 C43 - C42 C44 C44 - C43 C45 C45 - N41 C44 C46 C46 - O41 N42 C45 C47 - N43 N44 C48 C48 - N45 C50 C47 C49 - N46 N45 C50 - C51 C48 C51 - N46 C50 C52 C52 - N47 N48 C51 C53 - O42 N49 C54 C54 - N50 C55 C53 C55 - C56 C54 C56 - C55 C57 C57 - C56 C58 C58 - N50 C57 N41 - C41 C45 Pb2 N42 - C46 N43 N43 - C47 N42 N44 - C47 N45 - C48 C49 N46 - C49 C51 N47 - C52 N48 - C52 N49 N49 - C53 N48 N50 - C58 C54 Pb4 O41 - C46 Pb2 O42 - C53 Pb4 C61 - F61 F63 F62 S61 O61 - S61 Pb1 O62 - S61 O63 - S61 F61 - C61 F62 - C61 F63 - C61 S61 - O62 O63 O61 C61 C64 - F65 F64 F66 S64 O64 - S64 O65 - S64 O66 - S64 F64 - C64 F65 - C64 F66 - C64 S64 - O65 O66 O64 C64 C67 - F69 F67 F68 S67 O67 - S67 O68 - S67 O69 - S67 F67 - C67 F68 - C67 F69 - C67 S67 - O69 O68 O67 C67 C70 - F70 F72 F71 S70 O70 - S70 O71 - S70 O72 - S70 F70 - C70 F71 - C70 F72 - C70 S70 - O70 O71 O72 C70 C73 - F74 F73 F75 S73 O73 - S73 O74 - S73 O75 - S73 F73 - C73 F74 - C73 F75 - C73 S73 - O75 O74 O73 C73 C76A_a - F76A_a F77A_a F78A_a S76A_a O76A_a - S76A_a O77A_a - S76A_a O78A_a - S76A_a F76A_a - C76A_a F77A_a - C76A_a F78A_a - C76A_a S76A_a - O77A_a O78A_a O76A_a C76A_a C76B_b - F76B_b F77B_b F78B_b S76B_b O76B_b - S76B_b O77B_b - S76B_b O78B_b - S76B_b F76B_b - C76B_b F77B_b - C76B_b F78B_b - C76B_b S76B_b - O77B_b O76B_b O78B_b C76B_b O1W - no bonds found O2W - no bonds found O3W - no bonds found O4W - no bonds found O5W - no bonds found O6W - no bonds found O7W - no bonds found O8W - no bonds found O9W - no bonds found O10W - no bonds found 96643 Reflections read, of which 35 rejected -15 =< h =< 16, -22 =< k =< 22, -29 =< l =< 29, Max. 2-theta = 54.95 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Su of mean(Fo^2) -2 -6 1 1045.95 16.48 7 94.42 -1 -2 1 1002.45 23.49 9 138.38 1 6 11 1133.05 19.54 5 367.50 3 Inconsistent equivalents 21745 Unique reflections, of which 0 suppressed R(int) = 0.0650 R(sigma) = 0.0381 Friedel opposites merged Maximum memory for data reduction = 10796 / 216809 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. Least-squares cycle 1 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 1 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.074 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 0.006 OSF 2 0.51351 0.00554 -0.002 FVAR 2 Mean shift/su = 0.003 Maximum = 0.060 for U22 Pb4 Max. shift = 0.001 A for H6WA Max. dU = 0.000 for O76A_a Least-squares cycle 2 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 2 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 -0.006 OSF 2 0.51350 0.00554 -0.002 FVAR 2 Mean shift/su = 0.001 Maximum = 0.021 for U22 Pb4 Max. shift = 0.001 A for H6WA Max. dU = 0.000 for O8W Least-squares cycle 3 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 3 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 0.004 OSF 2 0.51349 0.00554 -0.001 FVAR 2 Mean shift/su = 0.000 Maximum = 0.015 for z H6WA Max. shift = 0.001 A for H6WA Max. dU = 0.000 for O77A_a Least-squares cycle 4 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 4 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 0.001 OSF 2 0.51349 0.00554 -0.001 FVAR 2 Mean shift/su = 0.000 Maximum = 0.013 for z H6WA Max. shift = 0.001 A for H6WA Max. dU = 0.000 for O77A_a Least-squares cycle 5 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 5 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 0.001 OSF 2 0.51348 0.00554 -0.001 FVAR 2 Mean shift/su = 0.000 Maximum = 0.011 for z H6WA Max. shift = 0.001 A for H6WA Max. dU = 0.000 for O77A_a Least-squares cycle 6 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 6 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 -0.001 OSF 2 0.51348 0.00554 0.000 FVAR 2 Mean shift/su = 0.000 Maximum = 0.010 for z H6WA Max. shift = 0.001 A for H6WA Max. dU = 0.000 for O77A_a Least-squares cycle 7 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 7 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 -0.001 OSF 2 0.51348 0.00554 0.000 FVAR 2 Mean shift/su = 0.000 Maximum = 0.008 for z H6WA Max. shift = 0.001 A for H6WA Max. dU = 0.000 for F78A_a Least-squares cycle 8 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 8 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 0.000 OSF 2 0.51348 0.00554 0.000 FVAR 2 Mean shift/su = 0.000 Maximum = 0.007 for z H6WA Max. shift = 0.001 A for H6WA Max. dU = 0.000 for O78A_a Least-squares cycle 9 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 9 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 -0.001 OSF 2 0.51348 0.00554 0.000 FVAR 2 Mean shift/su = 0.000 Maximum = 0.006 for z H6WA Max. shift = 0.000 A for H6WA Max. dU = 0.000 for F78A_a Least-squares cycle 10 Maximum vector length = 511 Memory required = 14554 / 2572742 wR2 = 0.0802 before cycle 10 for 21745 data and 1454 / 1454 parameters Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value su shift/su parameter 1 0.57521 0.00034 -0.001 OSF 2 0.51348 0.00554 0.000 FVAR 2 Mean shift/su = 0.000 Maximum = 0.005 for z H6WA Max. shift = 0.000 A for H6WA Max. dU = 0.000 for O76A_a Largest correlation matrix elements 0.985 z H8WB / y H8WB 0.941 z H4WA / y H4WA 0.901 z H1WB / z H1WA -0.976 z S76B_b / z S76A_a -0.939 z F78B_b / z F78A_a 0.887 z H9WA / x H9WA 0.975 z H1WB / x H1WB -0.939 z H6WB / y H6WB -0.882 z H4WB / x H4WB -0.965 y S76B_b / y S76A_a -0.924 z H2WB / z H2WA -0.882 z H1WB / x H1WA -0.961 x S76B_b / x S76A_a 0.922 z H2WB / x H2WB 0.881 U13 F78A_a / z F78A_a 0.957 z H5WB / y H5WB -0.912 y O76B_b / y O76A_a -0.880 z F78B_b / U13 F78A_a -0.947 x H2WB / z H2WA -0.911 z O76B_b / z O76A_a -0.874 x F78B_b / U11 F78A_a -0.947 z H10W / x H10W -0.910 y F78B_b / y F78A_a 0.872 x H1WB / z H1WA Idealized hydrogen atom generation before cycle 11 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.1707 0.4159 -0.1851 43 0.950 0.000 C1 N1 C2 H2 0.2570 0.5422 -0.1955 43 0.950 0.000 C2 C1 C3 H3 0.3715 0.6288 -0.1094 43 0.950 0.000 C3 C2 C4 H4 0.4051 0.5813 -0.0179 43 0.950 0.000 C4 C5 C3 H9 0.4051 0.2894 0.2448 43 0.950 0.000 C9 N6 N5 H10 0.5703 0.5523 0.2677 43 0.950 0.000 C10 C11 C8 H15 0.7445 0.5976 0.5696 43 0.950 0.000 C15 C14 C16 H16 0.8217 0.6446 0.6737 43 0.950 0.000 C16 C15 C17 H17 0.7886 0.5589 0.7427 43 0.950 0.000 C17 C18 C16 H18 0.6833 0.4319 0.7068 43 0.950 0.000 C18 N10 C17 H4A 0.4959 0.5904 0.1232 93 0.880 0.000 N4 C7 N3 H4B 0.5422 0.5971 0.1904 93 0.880 0.000 N4 C7 N3 H7A 0.6705 0.6028 0.4242 93 0.880 0.000 N7 C12 N8 H7B 0.6490 0.6027 0.3562 93 0.880 0.000 N7 C12 N8 H21 -0.0382 0.3858 -0.0759 43 0.950 0.000 C21 N21 C22 H22 -0.1887 0.3966 -0.0339 43 0.950 0.000 C22 C21 C23 H23 -0.2365 0.3118 0.0328 43 0.950 0.000 C23 C22 C24 H24 -0.1281 0.2185 0.0556 43 0.950 0.000 C24 C23 C25 H29 0.1596 -0.1891 0.1226 43 0.950 0.000 C29 N25 N26 H30 0.2650 0.0834 0.1480 43 0.950 0.000 C30 C28 C31 H35 0.7363 0.1366 0.3276 43 0.950 0.000 C35 C34 C36 H36 0.8951 0.2036 0.3966 43 0.950 0.000 C36 C35 C37 H37 0.8944 0.3269 0.4598 43 0.950 0.000 C37 C38 C36 H38 0.7344 0.3741 0.4555 43 0.950 0.000 C38 N30 C37 H23A 0.1616 0.1050 0.0552 43 0.880 0.000 N23 C27 N22 H24A -0.0891 0.0345 0.0730 93 0.880 0.000 N24 C27 N23 H24B -0.0609 -0.0351 0.1022 93 0.880 0.000 N24 C27 N23 H27A 0.5235 -0.0142 0.2682 93 0.880 0.000 N27 C32 N28 H27B 0.4365 -0.0852 0.2319 93 0.880 0.000 N27 C32 N28 H29A 0.6014 0.1094 0.2590 43 0.880 0.000 N29 C33 N28 H41 0.1789 0.4453 0.0866 43 0.950 0.000 C41 N41 C42 H42 0.0331 0.4940 0.1175 43 0.950 0.000 C42 C43 C41 H43 -0.0668 0.4252 0.1776 43 0.950 0.000 C43 C42 C44 H44 -0.0189 0.3072 0.2036 43 0.950 0.000 C44 C43 C45 H49 0.0797 -0.1615 0.2764 43 0.950 0.000 C49 N46 N45 H50 0.2718 0.0975 0.3238 43 0.950 0.000 C50 C51 C48 H55 0.7242 0.0784 0.4794 43 0.950 0.000 C55 C56 C54 H56 0.8947 0.1201 0.5428 43 0.950 0.000 C56 C55 C57 H57 0.9324 0.2409 0.6142 43 0.950 0.000 C57 C56 C58 H58 0.7951 0.3134 0.6234 43 0.950 0.000 C58 N50 C57 H42A 0.0421 0.2134 0.2250 43 0.880 0.000 N42 C46 N43 H44A -0.0605 0.1082 0.2215 93 0.880 0.000 N44 C47 N43 H44B -0.0670 0.0321 0.2481 93 0.880 0.000 N44 C47 N43 H47A 0.4916 -0.0598 0.4027 93 0.880 0.000 N47 C52 N48 H47B 0.3958 -0.1148 0.3577 93 0.880 0.000 N47 C52 N48 H48 0.3863 0.1064 0.4068 43 0.880 0.000 N48 C52 N49 s92 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Pb1 0.16699 0.27212 -0.08664 1.00000 0.03177 0.02361 0.02432 0.00458 0.00017 0.00157 0.02768 0.00034 0.00001 0.00001 0.00001 0.00000 0.00009 0.00008 0.00008 0.00006 0.00006 0.00006 0.00004 Pb2 0.32740 0.29630 0.08945 1.00000 0.02487 0.02126 0.02287 0.00453 0.00364 0.00436 0.02313 0.00032 0.00001 0.00001 0.00001 0.00000 0.00008 0.00008 0.00008 0.00006 0.00006 0.00006 0.00004 Pb3 0.46484 0.32127 0.40199 1.00000 0.02347 0.02513 0.02180 0.00410 0.00241 0.00461 0.02379 0.00033 0.00001 0.00001 0.00001 0.00000 0.00008 0.00008 0.00008 0.00006 0.00006 0.00006 0.00004 Pb4 0.51930 0.29621 0.57480 1.00000 0.03143 0.02575 0.02272 0.00505 0.00599 0.00895 0.02613 0.00035 0.00001 0.00001 0.00001 0.00000 0.00009 0.00008 0.00008 0.00006 0.00006 0.00006 0.00004 C1 0.21880 0.45017 -0.15091 1.00000 0.03079 0.03438 0.02529 0.00598 -0.00257 0.00164 0.03166 0.00986 0.00038 0.00029 0.00021 0.00000 0.00231 0.00244 0.00218 0.00185 0.00181 0.00190 0.00097 H1 0.17068 0.41591 -0.18510 1.00000 0.03800 0.00000 0.00000 C2 0.26917 0.52558 -0.15757 1.00000 0.02923 0.03229 0.02852 0.01360 0.00499 0.00953 0.02880 0.01004 0.00037 0.00028 0.00021 0.00000 0.00222 0.00232 0.00221 0.00185 0.00180 0.00184 0.00092 H2 0.25703 0.54219 -0.19554 1.00000 0.03456 0.00000 0.00000 C3 0.33789 0.57602 -0.10699 1.00000 0.02584 0.02795 0.02981 0.00832 0.00727 0.00398 0.02751 0.00968 0.00036 0.00027 0.00021 0.00000 0.00210 0.00218 0.00223 0.00177 0.00177 0.00172 0.00089 H3 0.37147 0.62877 -0.10945 1.00000 0.03301 0.00000 0.00000 C4 0.35698 0.54836 -0.05268 1.00000 0.02585 0.02763 0.02402 0.00567 0.00405 0.00563 0.02583 0.00944 0.00035 0.00026 0.00020 0.00000 0.00208 0.00215 0.00203 0.00168 0.00167 0.00170 0.00086 H4 0.40505 0.58125 -0.01787 1.00000 0.03099 0.00000 0.00000 C5 0.30412 0.47166 -0.05062 1.00000 0.02621 0.02167 0.02472 0.00339 0.00339 0.00719 0.02423 0.00903 0.00035 0.00025 0.00019 0.00000 0.00204 0.00196 0.00203 0.00160 0.00166 0.00162 0.00083 C6 0.32171 0.43672 0.00558 1.00000 0.02684 0.02626 0.02348 0.00730 0.00538 0.00706 0.02499 0.00934 0.00035 0.00026 0.00019 0.00000 0.00209 0.00210 0.00202 0.00166 0.00167 0.00169 0.00084 C7 0.45717 0.49185 0.15209 1.00000 0.02713 0.02253 0.02136 0.00515 0.00496 0.00661 0.02336 0.00902 0.00035 0.00025 0.00019 0.00000 0.00206 0.00197 0.00193 0.00156 0.00162 0.00162 0.00081 C8 0.47328 0.45507 0.20717 1.00000 0.02607 0.02316 0.02175 0.00293 0.00346 0.00550 0.02390 0.00895 0.00035 0.00025 0.00019 0.00000 0.00205 0.00199 0.00196 0.00158 0.00163 0.00162 0.00082 C9 0.43639 0.34483 0.24997 1.00000 0.03525 0.02372 0.02672 0.00616 0.00164 0.00170 0.02945 0.00961 0.00038 0.00027 0.00020 0.00000 0.00240 0.00212 0.00216 0.00172 0.00184 0.00180 0.00093 H9 0.40507 0.28936 0.24478 1.00000 0.03534 0.00000 0.00000 C10 0.53344 0.49819 0.26319 1.00000 0.02894 0.02182 0.02362 0.00326 0.00374 0.00353 0.02528 0.00912 0.00036 0.00026 0.00019 0.00000 0.00215 0.00198 0.00203 0.00161 0.00170 0.00166 0.00085 H10 0.57033 0.55227 0.26765 1.00000 0.03034 0.00000 0.00000 C11 0.53752 0.45923 0.31232 1.00000 0.02635 0.02576 0.02384 0.00296 0.00313 0.00725 0.02550 0.00919 0.00035 0.00026 0.00020 0.00000 0.00207 0.00209 0.00204 0.00166 0.00168 0.00168 0.00085 C12 0.59065 0.50058 0.37563 1.00000 0.02636 0.02567 0.02346 0.00422 0.00380 0.00659 0.02519 0.00918 0.00035 0.00026 0.00019 0.00000 0.00208 0.00209 0.00203 0.00164 0.00167 0.00168 0.00085 C13 0.61471 0.45335 0.51607 1.00000 0.02523 0.02479 0.02216 0.00067 0.00330 0.00774 0.02434 0.00894 0.00035 0.00025 0.00019 0.00000 0.00203 0.00205 0.00198 0.00160 0.00163 0.00164 0.00083 C14 0.66886 0.48812 0.58079 1.00000 0.02618 0.02886 0.02181 0.00197 0.00307 0.01144 0.02544 0.00925 0.00035 0.00026 0.00019 0.00000 0.00208 0.00217 0.00199 0.00166 0.00166 0.00172 0.00085 C15 0.73238 0.56466 0.59854 1.00000 0.03282 0.03220 0.02568 0.00197 0.00067 0.00989 0.03085 0.00979 0.00038 0.00029 0.00021 0.00000 0.00236 0.00236 0.00219 0.00181 0.00184 0.00191 0.00095 H15 0.74450 0.59760 0.56961 1.00000 0.03702 0.00000 0.00000 C16 0.77806 0.59216 0.65985 1.00000 0.03615 0.03867 0.03209 -0.00255 -0.00242 0.00526 0.03807 0.01059 0.00042 0.00032 0.00023 0.00000 0.00260 0.00270 0.00251 0.00207 0.00206 0.00213 0.00111 H16 0.82169 0.64456 0.67372 1.00000 0.04568 0.00000 0.00000 C17 0.75871 0.54155 0.70052 1.00000 0.05155 0.04837 0.02012 0.00215 -0.00310 0.01177 0.04151 0.01129 0.00047 0.00034 0.00022 0.00000 0.00317 0.00308 0.00221 0.00208 0.00212 0.00251 0.00121 H17 0.78857 0.55894 0.74266 1.00000 0.04981 0.00000 0.00000 C18 0.69590 0.46623 0.67877 1.00000 0.05033 0.04248 0.02021 0.00519 0.00142 0.01017 0.03832 0.01095 0.00045 0.00033 0.00021 0.00000 0.00304 0.00282 0.00215 0.00197 0.00205 0.00235 0.00113 H18 0.68335 0.43189 0.70675 1.00000 0.04598 0.00000 0.00000 N1 0.23477 0.42333 -0.09858 1.00000 0.02893 0.02655 0.02526 0.00674 0.00078 0.00300 0.02756 0.00788 0.00031 0.00022 0.00017 0.00000 0.00188 0.00185 0.00182 0.00148 0.00150 0.00150 0.00077 N2 0.38526 0.48326 0.05348 1.00000 0.02822 0.02291 0.02047 0.00394 0.00197 0.00250 0.02454 0.00749 0.00030 0.00021 0.00016 0.00000 0.00182 0.00172 0.00168 0.00137 0.00141 0.00142 0.00072 N3 0.39870 0.44429 0.10299 1.00000 0.02761 0.02253 0.02070 0.00481 0.00424 0.00213 0.02395 0.00749 0.00029 0.00021 0.00016 0.00000 0.00180 0.00171 0.00168 0.00136 0.00141 0.00141 0.00072 N4 0.50369 0.56846 0.15563 1.00000 0.03814 0.02072 0.01771 0.00262 0.00021 0.00029 0.02694 0.00757 0.00031 0.00021 0.00016 0.00000 0.00208 0.00172 0.00164 0.00134 0.00148 0.00150 0.00077 H4A 0.49588 0.59036 0.12320 1.00000 0.03233 0.00000 0.00000 H4B 0.54218 0.59709 0.19040 1.00000 0.03233 0.00000 0.00000 N5 0.42452 0.37756 0.20061 1.00000 0.02817 0.02627 0.02407 0.00553 0.00368 0.00527 0.02629 0.00782 0.00030 0.00022 0.00017 0.00000 0.00185 0.00184 0.00178 0.00145 0.00147 0.00148 0.00075 N6 0.48711 0.38159 0.30520 1.00000 0.03003 0.02576 0.02390 0.00473 0.00297 0.00420 0.02701 0.00784 0.00031 0.00022 0.00017 0.00000 0.00191 0.00183 0.00178 0.00145 0.00150 0.00150 0.00076 N7 0.64267 0.57748 0.38660 1.00000 0.03728 0.02282 0.02109 0.00206 -0.00059 0.00292 0.02843 0.00775 0.00032 0.00022 0.00017 0.00000 0.00209 0.00179 0.00173 0.00141 0.00153 0.00154 0.00079 H7A 0.67054 0.60284 0.42418 1.00000 0.03412 0.00000 0.00000 H7B 0.64897 0.60266 0.35623 1.00000 0.03412 0.00000 0.00000 N8 0.57744 0.45861 0.41769 1.00000 0.02833 0.02469 0.01867 0.00044 -0.00059 0.00546 0.02492 0.00743 0.00030 0.00022 0.00016 0.00000 0.00183 0.00177 0.00165 0.00137 0.00141 0.00145 0.00073 N9 0.62899 0.49882 0.47620 1.00000 0.02727 0.02834 0.02167 0.00067 0.00030 0.00543 0.02679 0.00766 0.00030 0.00022 0.00016 0.00000 0.00184 0.00188 0.00174 0.00144 0.00145 0.00149 0.00076 N10 0.65108 0.43858 0.61955 1.00000 0.03762 0.03311 0.02421 0.00367 0.00330 0.01125 0.03170 0.00855 0.00034 0.00024 0.00017 0.00000 0.00216 0.00207 0.00187 0.00157 0.00163 0.00171 0.00084 O1 0.27191 0.36333 0.00246 1.00000 0.03504 0.02348 0.02218 0.00514 0.00057 0.00013 0.02810 0.00634 0.00026 0.00018 0.00014 0.00000 0.00169 0.00150 0.00147 0.00119 0.00127 0.00127 0.00065 O2 0.56087 0.37995 0.50453 1.00000 0.03531 0.02454 0.02156 0.00374 0.00241 0.00491 0.02772 0.00646 0.00026 0.00018 0.00013 0.00000 0.00168 0.00152 0.00145 0.00119 0.00127 0.00128 0.00064 C21 -0.05646 0.35189 -0.04846 1.00000 0.04787 0.02815 0.04167 0.01246 -0.00323 0.00779 0.03996 0.01120 0.00045 0.00030 0.00025 0.00000 0.00301 0.00242 0.00282 0.00212 0.00235 0.00216 0.00118 H21 -0.03819 0.38581 -0.07585 1.00000 0.04795 0.00000 0.00000 C22 -0.14632 0.35841 -0.02401 1.00000 0.04486 0.03381 0.04881 0.00640 -0.00112 0.01759 0.04273 0.01183 0.00046 0.00032 0.00026 0.00000 0.00299 0.00266 0.00313 0.00231 0.00249 0.00230 0.00124 H22 -0.18874 0.39658 -0.03390 1.00000 0.05127 0.00000 0.00000 C23 -0.17442 0.30851 0.01537 1.00000 0.03524 0.03703 0.04899 0.00598 0.00295 0.01693 0.04016 0.01159 0.00043 0.00032 0.00026 0.00000 0.00262 0.00270 0.00308 0.00230 0.00231 0.00218 0.00117 H23 -0.23654 0.31177 0.03282 1.00000 0.04819 0.00000 0.00000 C24 -0.11032 0.25366 0.02892 1.00000 0.03348 0.02930 0.03393 0.00385 0.00250 0.00873 0.03270 0.01014 0.00039 0.00029 0.00022 0.00000 0.00242 0.00231 0.00244 0.00190 0.00197 0.00191 0.00099 H24 -0.12811 0.21853 0.05560 1.00000 0.03923 0.00000 0.00000 C25 -0.01938 0.25096 0.00272 1.00000 0.02744 0.02485 0.02761 0.00170 -0.00372 0.00349 0.02831 0.00906 0.00036 0.00026 0.00021 0.00000 0.00217 0.00212 0.00217 0.00172 0.00175 0.00172 0.00091 C26 0.05577 0.19527 0.01646 1.00000 0.02546 0.02399 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0.00195 0.00186 0.00107 F68 0.85034 0.98706 0.42975 1.00000 0.04858 0.07126 0.03664 -0.00125 0.00370 0.01489 0.05372 0.00727 0.00028 0.00023 0.00015 0.00000 0.00192 0.00237 0.00171 0.00160 0.00147 0.00172 0.00086 F69 0.94571 0.92667 0.37498 1.00000 0.03979 0.09349 0.05525 0.02042 0.00852 0.03075 0.06016 0.00855 0.00027 0.00026 0.00017 0.00000 0.00180 0.00291 0.00214 0.00202 0.00161 0.00189 0.00097 S67 0.75024 0.92697 0.31754 1.00000 0.03639 0.04688 0.02900 0.00456 0.00632 0.01740 0.03668 0.00282 0.00010 0.00008 0.00006 0.00000 0.00063 0.00071 0.00058 0.00051 0.00049 0.00055 0.00027 C70 0.31768 0.93535 0.90761 1.00000 0.04000 0.03782 0.05462 0.00425 0.00035 0.01229 0.04520 0.01104 0.00043 0.00031 0.00026 0.00000 0.00288 0.00284 0.00345 0.00249 0.00255 0.00232 0.00129 O70 0.30882 0.78892 0.85772 1.00000 0.03499 0.03756 0.06638 0.00307 0.00346 0.00964 0.04760 0.00832 0.00030 0.00022 0.00020 0.00000 0.00194 0.00202 0.00270 0.00186 0.00186 0.00160 0.00095 O71 0.28123 0.88626 0.79233 1.00000 0.04269 0.06992 0.04569 0.01242 0.01447 0.02079 0.05082 0.00942 0.00033 0.00027 0.00018 0.00000 0.00217 0.00282 0.00228 0.00204 0.00183 0.00202 0.00100 O72 0.14307 0.84082 0.84670 1.00000 0.02521 0.04913 0.05021 0.01254 0.00542 0.00848 0.04130 0.00793 0.00027 0.00023 0.00018 0.00000 0.00167 0.00219 0.00222 0.00177 0.00156 0.00154 0.00084 F70 0.42461 0.95138 0.91437 1.00000 0.04011 0.04673 0.11813 -0.00834 -0.01840 0.00501 0.07555 0.00771 0.00028 0.00023 0.00023 0.00000 0.00194 0.00211 0.00373 0.00218 0.00215 0.00160 0.00132 F71 0.28173 1.00268 0.89943 1.00000 0.05563 0.03914 0.06885 0.00027 0.00533 0.01565 0.05580 0.00757 0.00029 0.00020 0.00018 0.00000 0.00208 0.00179 0.00239 0.00163 0.00180 0.00155 0.00089 F72 0.29017 0.91726 0.95897 1.00000 0.10534 0.06920 0.03779 0.00178 -0.00181 0.02122 0.07318 0.00891 0.00040 0.00026 0.00017 0.00000 0.00342 0.00264 0.00197 0.00180 0.00207 0.00240 0.00119 S70 0.25630 0.85330 0.84388 1.00000 0.02663 0.03750 0.03707 0.00183 0.00374 0.00862 0.03440 0.00259 0.00010 0.00008 0.00006 0.00000 0.00055 0.00063 0.00062 0.00050 0.00047 0.00047 0.00025 C73 0.30428 0.69522 0.20652 1.00000 0.05944 0.03935 0.05114 0.01450 -0.01210 0.00633 0.05243 0.01152 0.00048 0.00033 0.00027 0.00000 0.00374 0.00302 0.00352 0.00264 0.00291 0.00270 0.00153 O73 0.48010 0.67004 0.26797 1.00000 0.05435 0.03614 0.03244 0.00394 0.00078 0.02246 0.04059 0.00793 0.00032 0.00021 0.00016 0.00000 0.00225 0.00190 0.00182 0.00149 0.00164 0.00170 0.00084 O74 0.47564 0.80275 0.24574 1.00000 0.05064 0.04418 0.07353 0.02940 -0.00010 0.00665 0.05582 0.00948 0.00034 0.00025 0.00022 0.00000 0.00241 0.00230 0.00304 0.00218 0.00218 0.00189 0.00112 O75 0.38112 0.75586 0.32050 1.00000 0.05799 0.06269 0.03511 0.00761 0.00963 0.03046 0.04989 0.00931 0.00035 0.00026 0.00017 0.00000 0.00250 0.00262 0.00201 0.00183 0.00183 0.00212 0.00099 F73 0.33140 0.68842 0.15267 1.00000 0.12884 0.12816 0.03323 -0.01069 -0.01696 0.06163 0.09934 0.01088 0.00047 0.00034 0.00018 0.00000 0.00436 0.00439 0.00207 0.00237 0.00240 0.00361 0.00180 F74 0.25287 0.62567 0.21239 1.00000 0.11635 0.06407 0.18838 0.07271 -0.10869 -0.04625 0.14125 0.00951 0.00045 0.00028 0.00031 0.00000 0.00415 0.00290 0.00615 0.00360 0.00428 0.00283 0.00319 F75 0.23366 0.74437 0.20715 1.00000 0.03725 0.07372 0.08059 0.03666 -0.00129 0.01378 0.06253 0.00852 0.00027 0.00024 0.00019 0.00000 0.00177 0.00255 0.00273 0.00219 0.00178 0.00173 0.00103 S73 0.42280 0.73551 0.26696 1.00000 0.04158 0.02787 0.02503 0.00269 0.00162 0.01254 0.03168 0.00251 0.00010 0.00007 0.00005 0.00000 0.00064 0.00055 0.00052 0.00043 0.00047 0.00048 0.00024 C76A_a 0.95859 0.51276 0.40579 0.51348 0.05569 0.05270 0.04783 0.01181 -0.00812 -0.00977 0.05645 0.02693 0.00114 0.00083 0.00072 0.00554 0.00408 0.00730 0.00386 0.00461 0.00318 0.00426 0.00269 O76A_a 0.99462 0.52284 0.30065 0.51348 0.12224 0.08841 0.05655 0.02772 0.02612 0.02394 0.08615 0.06303 0.00188 0.00179 0.00128 0.00554 0.01370 0.00497 0.00719 0.00432 0.00930 0.00809 0.00535 O77A_a 0.81322 0.51066 0.31581 0.51348 0.09036 0.09030 0.05940 -0.02639 -0.01143 0.06457 0.08224 0.02640 0.00110 0.00078 0.00058 0.00554 0.00570 0.00824 0.00370 0.00689 0.00374 0.00786 0.00360 O78A_a 0.89688 0.39472 0.31352 0.51348 0.11274 0.05648 0.11354 -0.00420 0.00663 0.04005 0.09571 0.02915 0.00127 0.00077 0.00082 0.00554 0.01170 0.00473 0.01028 0.00523 0.00888 0.00790 0.00362 F76A_a 1.00518 0.58876 0.42453 0.51348 0.14925 0.07418 0.06777 -0.02781 0.02680 -0.03034 0.10758 0.02344 0.00128 0.00069 0.00056 0.00554 0.01135 0.00498 0.00588 0.00423 0.00780 0.00793 0.00441 F77A_a 1.03221 0.47107 0.42262 0.51348 0.10615 0.11288 0.08998 0.00208 -0.00773 0.04128 0.10588 0.02413 0.00093 0.00072 0.00050 0.00554 0.00634 0.00633 0.00529 0.00568 0.00459 0.00607 0.00277 F78A_a 0.88085 0.49900 0.43766 0.51348 0.08963 0.12743 0.05093 0.01340 0.01836 0.00803 0.09091 0.06092 0.00172 0.00171 0.00122 0.00554 0.01114 0.00535 0.00451 0.00335 0.00743 0.00697 0.00439 S76A_a 0.90923 0.48108 0.32528 0.51348 0.07227 0.05456 0.04441 0.00186 0.01189 0.02394 0.05658 0.02658 0.00110 0.00082 0.00068 0.00554 0.00117 0.00189 0.00106 0.00118 0.00085 0.00113 0.00078 C76B_b 0.95628 0.53173 0.40356 0.48652 0.05569 0.05270 0.04783 0.01181 -0.00812 -0.00977 0.05645 0.02826 0.00118 0.00091 0.00077 0.00554 0.00408 0.00730 0.00386 0.00461 0.00318 0.00426 0.00269 O76B_b 0.96301 0.52696 0.29223 0.48652 0.12224 0.08841 0.05655 0.02772 0.02612 0.02394 0.08615 0.06853 0.00219 0.00186 0.00136 0.00554 0.01370 0.00497 0.00719 0.00432 0.00930 0.00809 0.00535 O77B_b 0.79692 0.46360 0.31561 0.48652 0.09036 0.09030 0.05940 -0.02639 -0.01143 0.06457 0.08224 0.02562 0.00108 0.00080 0.00063 0.00554 0.00570 0.00824 0.00370 0.00689 0.00374 0.00786 0.00360 O78B_b 0.95953 0.40419 0.33156 0.48652 0.11274 0.05648 0.11354 -0.00420 0.00663 0.04005 0.09571 0.03315 0.00131 0.00088 0.00088 0.00554 0.01170 0.00473 0.01028 0.00523 0.00888 0.00790 0.00362 F76B_b 0.92679 0.60118 0.40985 0.48652 0.14925 0.07418 0.06777 -0.02781 0.02680 -0.03034 0.10758 0.02498 0.00117 0.00071 0.00060 0.00554 0.01135 0.00498 0.00588 0.00423 0.00780 0.00793 0.00441 F77B_b 1.06322 0.54793 0.41968 0.48652 0.10615 0.11288 0.08998 0.00208 -0.00773 0.04128 0.10588 0.02652 0.00093 0.00089 0.00056 0.00554 0.00634 0.00633 0.00529 0.00568 0.00459 0.00607 0.00277 F78B_b 0.91062 0.49432 0.44291 0.48652 0.08963 0.12743 0.05093 0.01340 0.01836 0.00803 0.09091 0.06524 0.00197 0.00176 0.00129 0.00554 0.01114 0.00535 0.00451 0.00335 0.00743 0.00697 0.00439 S76B_b 0.91135 0.47434 0.32719 0.48652 0.07227 0.05456 0.04441 0.00186 0.01189 0.02394 0.05658 0.02804 0.00116 0.00087 0.00073 0.00554 0.00117 0.00189 0.00106 0.00118 0.00085 0.00113 0.00078 O1W 0.59838 0.86361 0.43056 1.00000 0.04117 0.04455 0.04765 0.02053 0.01089 0.01301 0.04234 0.00898 0.00031 0.00024 0.00019 0.00000 0.00202 0.00211 0.00220 0.00187 0.00173 0.00173 0.00086 H1WA 0.64334 0.86765 0.46283 1.00000 0.05081 0.08761 0.00302 0.00395 0.00118 0.00000 0.00000 H1WB 0.63279 0.86178 0.40214 1.00000 0.05081 0.11631 0.00345 0.00391 0.00145 0.00000 0.00000 O2W 0.01020 0.29200 0.81991 1.00000 0.04390 0.08410 0.06062 0.02618 -0.00648 -0.01045 0.06622 0.01007 0.00038 0.00035 0.00022 0.00000 0.00242 0.00354 0.00291 0.00274 0.00212 0.00249 0.00137 H2WA -0.05572 0.28476 0.80409 1.00000 0.07947 0.10606 0.00134 0.00483 0.00256 0.00000 0.00000 H2WB 0.04335 0.28316 0.79121 1.00000 0.07947 0.14059 0.00432 0.00501 0.00194 0.00000 0.00000 O3W 0.11271 0.10951 -0.15677 1.00000 0.03397 0.03101 0.03150 0.00348 0.00672 0.00162 0.03302 0.00712 0.00028 0.00020 0.00015 0.00000 0.00176 0.00171 0.00171 0.00140 0.00141 0.00144 0.00071 H3WA 0.07266 0.10566 -0.19073 1.00000 0.03962 0.08037 0.00292 0.00346 0.00096 0.00000 0.00000 H3WB 0.17170 0.09848 -0.16368 1.00000 0.03962 0.10379 0.00207 0.00340 0.00193 0.00000 0.00000 O4W 0.30055 0.09690 0.03319 1.00000 0.03200 0.03721 0.03373 0.01259 0.00944 0.00882 0.03308 0.00766 0.00027 0.00021 0.00016 0.00000 0.00172 0.00184 0.00177 0.00150 0.00142 0.00145 0.00071 H4WA 0.30319 0.11083 -0.00037 1.00000 0.03970 0.09318 0.00357 0.00319 0.00110 0.00000 0.00000 H4WB 0.36159 0.11583 0.05565 1.00000 0.03970 0.05332 0.00194 0.00317 0.00166 0.00000 0.00000 O5W 0.45855 0.19161 0.13135 1.00000 0.02923 0.04202 0.04812 0.01980 0.00691 0.01127 0.03810 0.00824 0.00028 0.00023 0.00018 0.00000 0.00172 0.00202 0.00216 0.00168 0.00157 0.00154 0.00080 H5WA 0.52521 0.20475 0.13195 1.00000 0.04572 0.10093 0.00096 0.00350 0.00233 0.00000 0.00000 H5WB 0.45262 0.17008 0.16162 1.00000 0.04572 0.11514 0.00363 0.00339 0.00168 0.00000 0.00000 O6W 0.70398 0.73797 0.19378 1.00000 0.06485 0.04682 0.05358 0.00733 0.00900 0.00502 0.05641 0.01010 0.00039 0.00027 0.00022 0.00000 0.00289 0.00245 0.00264 0.00205 0.00226 0.00209 0.00108 H6WA 0.64092 0.71502 0.19468 1.00000 0.06770 0.09894 0.00233 0.00309 0.00323 0.00000 0.00000 H6WB 0.71367 0.78488 0.21432 1.00000 0.06770 0.08577 0.00467 0.00164 0.00290 0.00000 0.00000 O7W 0.73718 0.68540 0.30485 1.00000 0.05996 0.06400 0.05516 0.01827 0.01157 0.01678 0.05838 0.01028 0.00040 0.00029 0.00021 0.00000 0.00281 0.00289 0.00271 0.00226 0.00224 0.00238 0.00112 H7WA 0.70184 0.69290 0.27237 1.00000 0.07006 0.10311 0.00525 0.00342 0.00170 0.00000 0.00000 H7WB 0.73414 0.63545 0.30086 1.00000 0.07006 0.10788 0.00589 0.00083 0.00276 0.00000 0.00000 O8W 0.95185 0.67983 0.28686 1.00000 0.06058 0.08367 0.06226 0.00881 0.00825 0.00483 0.07107 0.01187 0.00043 0.00036 0.00025 0.00000 0.00311 0.00381 0.00319 0.00283 0.00250 0.00273 0.00137 H8WA 0.90515 0.70447 0.29887 1.00000 0.08528 0.18245 0.00502 0.00372 0.00366 0.00000 0.00000 H8WB 0.94566 0.63704 0.30085 1.00000 0.08528 0.18800 0.00635 0.00281 0.00371 0.00000 0.00000 O9W 0.99708 0.25637 0.30640 1.00000 0.07055 0.07191 0.06354 0.00807 0.03209 0.01703 0.06673 0.01236 0.00043 0.00034 0.00025 0.00000 0.00328 0.00327 0.00309 0.00265 0.00267 0.00267 0.00130 H9WA 0.98559 0.25600 0.34172 1.00000 0.08007 0.15685 0.00543 0.00491 0.00129 0.00000 0.00000 H9WB 0.94388 0.27051 0.28699 1.00000 0.08007 0.15789 0.00395 0.00504 0.00257 0.00000 0.00000 O10W 0.34022 0.67527 0.75531 1.00000 0.07423 0.07469 0.07229 0.00049 0.02139 0.02180 0.07370 0.01263 0.00045 0.00036 0.00027 0.00000 0.00348 0.00366 0.00367 0.00276 0.00286 0.00292 0.00143 H10W 0.28390 0.65861 0.72813 1.00000 0.08844 0.06520 0.00364 0.00451 0.00258 0.00000 0.00000 H11W 0.32674 0.71259 0.78012 1.00000 0.08844 0.11813 0.00562 0.00360 0.00270 0.00000 0.00000 Final Structure Factor Calculation for s92 in P-1 Total number of l.s. parameters = 1454 Maximum vector length = 511 Memory required = 13100 / 26061 wR2 = 0.0802 before cycle 11 for 21745 data and 0 / 1454 parameters Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 20. 10. 399. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.005 0.005 0.034 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.002 0.001 0.027 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.080; Restrained GooF = 1.075 for 429 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0274 * P )^2 + 15.79 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0321 for 20080 Fo > 4sig(Fo) and 0.0358 for all 21745 data wR2 = 0.0802, GooF = S = 1.080, Restrained GooF = 1.075 for all data Occupancy sum of asymmetric unit = 152.00 for non-hydrogen and 66.00 for hydrogen atoms Principal mean square atomic displacements U 0.0372 0.0240 0.0219 Pb1 0.0256 0.0226 0.0212 Pb2 0.0255 0.0252 0.0208 Pb3 0.0324 0.0235 0.0224 Pb4 0.0418 0.0324 0.0208 C1 0.0370 0.0298 0.0196 C2 0.0313 0.0282 0.0230 C3 0.0277 0.0264 0.0235 C4 0.0287 0.0240 0.0200 C5 0.0282 0.0253 0.0214 C6 0.0274 0.0220 0.0206 C7 0.0270 0.0236 0.0211 C8 0.0401 0.0256 0.0227 C9 0.0300 0.0245 0.0213 C10 0.0299 0.0236 0.0230 C11 0.0280 0.0243 0.0232 C12 0.0306 0.0230 0.0194 C13 0.0350 0.0216 0.0197 C14 0.0403 0.0284 0.0239 C15 0.0498 0.0401 0.0243 C16 0.0587 0.0471 0.0187 C17 0.0529 0.0422 0.0199 C18 0.0347 0.0254 0.0226 N1 0.0309 0.0227 0.0200 N2 0.0298 0.0219 0.0202 N3 0.0428 0.0212 0.0169 N4 0.0291 0.0263 0.0235 N5 0.0318 0.0257 0.0235 N6 0.0415 0.0247 0.0191 N7 0.0325 0.0255 0.0168 N8 0.0330 0.0280 0.0194 N9 0.0414 0.0296 0.0240 N10 0.0408 0.0222 0.0212 O1 0.0370 0.0249 0.0213 O2 0.0607 0.0364 0.0228 C21 0.0624 0.0411 0.0246 C22 0.0552 0.0415 0.0237 C23 0.0402 0.0303 0.0276 C24 0.0390 0.0265 0.0194 C25 0.0321 0.0271 0.0179 C26 0.0286 0.0240 0.0203 C27 0.0310 0.0221 0.0216 C28 0.0536 0.0315 0.0223 C29 0.0293 0.0233 0.0184 C30 0.0308 0.0255 0.0182 C31 0.0329 0.0242 0.0173 C32 0.0315 0.0261 0.0204 C33 0.0295 0.0241 0.0222 C34 0.0393 0.0293 0.0267 C35 0.0433 0.0342 0.0274 C36 0.0461 0.0343 0.0229 C37 0.0352 0.0323 0.0218 C38 0.0446 0.0269 0.0210 N21 0.0293 0.0282 0.0209 N22 0.0271 0.0252 0.0220 N23 0.0401 0.0264 0.0230 N24 0.0382 0.0273 0.0222 N25 0.0420 0.0253 0.0221 N26 0.0390 0.0275 0.0258 N27 0.0425 0.0248 0.0204 N28 0.0437 0.0237 0.0216 N29 0.0287 0.0242 0.0214 N30 0.0338 0.0259 0.0240 O21 0.0389 0.0285 0.0242 O22 0.0395 0.0350 0.0245 C41 0.0496 0.0437 0.0224 C42 0.0448 0.0439 0.0229 C43 0.0377 0.0345 0.0264 C44 0.0305 0.0230 0.0185 C45 0.0285 0.0257 0.0187 C46 0.0311 0.0271 0.0213 C47 0.0321 0.0250 0.0223 C48 0.0527 0.0373 0.0208 C49 0.0351 0.0274 0.0226 C50 0.0301 0.0261 0.0207 C51 0.0320 0.0248 0.0221 C52 0.0295 0.0236 0.0204 C53 0.0322 0.0260 0.0237 C54 0.0425 0.0339 0.0254 C55 0.0588 0.0351 0.0242 C56 0.0570 0.0361 0.0268 C57 0.0445 0.0357 0.0265 C58 0.0309 0.0292 0.0213 N41 0.0367 0.0269 0.0220 N42 0.0353 0.0268 0.0234 N43 0.0444 0.0297 0.0282 N44 0.0403 0.0293 0.0258 N45 0.0399 0.0339 0.0227 N46 0.0413 0.0308 0.0218 N47 0.0316 0.0292 0.0193 N48 0.0314 0.0285 0.0215 N49 0.0328 0.0287 0.0231 N50 0.0351 0.0260 0.0240 O41 0.0295 0.0245 0.0220 O42 0.0640 0.0353 0.0285 C61 0.0415 0.0327 0.0257 O61 0.0655 0.0459 0.0246 O62 0.0575 0.0377 0.0277 O63 0.0916 0.0591 0.0285 F61 0.1311 0.0553 0.0281 F62 0.0924 0.0641 0.0335 F63 0.0363 0.0270 0.0234 S61 0.0650 0.0480 0.0293 C64 0.0507 0.0331 0.0271 O64 0.0764 0.0310 0.0277 O65 0.1260 0.0461 0.0327 O66 0.1214 0.0693 0.0312 F64 0.1519 0.0919 0.0260 F65 0.1102 0.0729 0.0254 F66 0.0421 0.0299 0.0266 S64 0.0502 0.0391 0.0380 C67 0.1256 0.0513 0.0263 O67 0.0641 0.0483 0.0307 O68 0.0507 0.0442 0.0273 O69 0.0933 0.0645 0.0427 F67 0.0784 0.0481 0.0347 F68 0.0959 0.0549 0.0297 F69 0.0523 0.0301 0.0276 S67 0.0633 0.0394 0.0328 C70 0.0722 0.0376 0.0330 O70 0.0715 0.0466 0.0343 O71 0.0529 0.0463 0.0247 O72 0.1463 0.0492 0.0311 F70 0.0790 0.0539 0.0345 F71 0.1136 0.0697 0.0362 F72 0.0449 0.0327 0.0256 S70 0.0855 0.0409 0.0309 C73 0.0649 0.0315 0.0254 O73 0.0887 0.0481 0.0306 O74 0.0775 0.0381 0.0340 O75 0.1861 0.0839 0.0280 F73 0.3563 0.0370 0.0304 F74 may be split into 0.2465 0.6351 0.2220 and 0.2592 0.6162 0.2028 0.1011 0.0562 0.0302 F75 0.0461 0.0251 0.0239 S73 0.0883 0.0476 0.0335 C76A_a 0.1223 0.0894 0.0467 O76A_a 0.1705 0.0499 0.0263 O77A_a 0.1464 0.1002 0.0405 O78A_a 0.1962 0.0915 0.0350 F76A_a 0.1540 0.0903 0.0733 F77A_a 0.1365 0.0874 0.0488 F78A_a 0.0779 0.0543 0.0376 S76A_a 0.0883 0.0476 0.0335 C76B_b 0.1223 0.0894 0.0467 O76B_b 0.1705 0.0499 0.0263 O77B_b 0.1464 0.1002 0.0405 O78B_b 0.1962 0.0915 0.0350 F76B_b 0.1540 0.0903 0.0733 F77B_b 0.1365 0.0874 0.0488 F78B_b 0.0779 0.0543 0.0376 S76B_b 0.0559 0.0400 0.0311 O1W 0.1094 0.0540 0.0353 O2W 0.0394 0.0317 0.0280 O3W 0.0407 0.0310 0.0276 O4W 0.0550 0.0338 0.0255 O5W 0.0686 0.0550 0.0456 O6W 0.0672 0.0585 0.0494 O7W 0.0904 0.0660 0.0568 O8W 0.0852 0.0732 0.0418 O9W 0.0908 0.0781 0.0522 O10W Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.022 0.042 0.062 0.086 0.109 0.138 0.171 0.218 0.297 1.000 Number in group 2231. 2180. 2119. 2242. 2092. 2232. 2122. 2162. 2173. 2192. GooF 1.283 1.169 1.109 1.004 0.997 0.995 0.958 0.971 1.035 1.228 K 1.981 1.183 1.060 1.025 1.014 1.008 1.006 1.002 0.996 0.987 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.31 1.64 inf Number in group 2193. 2231. 2181. 2130. 2146. 2184. 2165. 2150. 2171. 2194. GooF 1.022 0.915 0.901 0.925 0.914 0.891 0.937 0.997 1.211 1.775 K 0.981 1.013 1.015 1.016 1.015 1.006 0.992 0.984 0.982 0.997 R1 0.066 0.052 0.047 0.041 0.036 0.031 0.028 0.026 0.028 0.032 Recommended weighting scheme: WGHT 0.0274 15.7966 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)/su Fc/Fc(max) Resolution(A) 1 -2 9 1364.82 578.50 5.83 0.046 2.37 2 -4 5 9424.33 6698.92 5.80 0.156 2.97 3 -2 5 1733.78 849.24 5.73 0.056 2.84 -2 4 0 17298.95 12995.40 5.62 0.217 3.82 0 1 4 31826.76 24915.68 5.54 0.301 4.94 -1 -2 10 5966.05 4110.96 5.45 0.122 2.26 4 -3 3 14046.98 10569.26 5.37 0.196 2.67 -3 9 4 283.93 17.02 5.31 0.008 1.68 3 -6 8 6121.10 4263.23 5.20 0.125 1.93 -1 -4 9 7732.13 10387.68 5.18 0.194 2.31 -1 3 4 1509.03 791.91 5.13 0.054 3.69 -2 2 8 821.97 318.45 5.12 0.034 2.51 0 5 2 39944.95 31983.69 5.12 0.341 3.02 -6 3 1 6710.29 4822.58 5.02 0.132 2.09 -5 2 0 11121.32 8259.92 4.99 0.173 2.51 3 -6 2 11029.14 14451.92 4.96 0.229 2.51 -2 5 2 4332.51 2987.94 4.95 0.104 3.01 -2 0 2 4110.22 2801.55 4.93 0.101 5.91 -5 0 1 28163.17 22727.75 4.90 0.288 2.51 2 1 1 6754.39 4831.41 4.88 0.133 5.02 -1 -2 5 1150.19 570.93 4.77 0.046 4.13 -1 -3 3 4462.67 3118.92 4.74 0.107 4.49 -4 -3 6 13334.27 10474.72 4.74 0.195 2.35 0 6 2 4236.55 2958.86 4.71 0.104 2.57 3 -6 7 2549.26 1598.05 4.67 0.076 2.04 1 4 1 1641.74 935.14 4.65 0.058 3.53 -4 4 2 1006.34 469.41 4.56 0.041 2.70 -3 1 1 5893.53 4336.36 4.54 0.126 4.24 -1 0 8 1365.55 746.15 4.51 0.052 2.80 -6 1 4 259.32 34.66 4.50 0.011 2.08 0 4 2 11603.80 9142.07 4.50 0.182 3.66 -5 1 2 38585.01 32148.21 4.47 0.342 2.55 -1 4 2 4432.47 3188.00 4.43 0.108 3.76 0 1 3 1579.17 896.50 4.41 0.057 6.27 -1 1 5 71253.59 60425.54 4.34 0.469 4.15 1 2 4 164518.45 217742.16 4.31 0.890 3.72 -3 -10 11 30485.23 36489.42 4.31 0.364 1.33 -2 5 0 2856.73 1926.75 4.30 0.084 3.21 5 -7 1 3549.79 2442.69 4.26 0.094 1.91 -4 1 6 16520.40 13297.89 4.24 0.220 2.61 -3 1 5 1024.53 520.18 4.22 0.043 3.30 -3 7 0 708.45 316.75 4.19 0.034 2.26 1 5 10 485.10 158.01 4.17 0.024 1.62 -1 -9 2 1418.69 783.75 4.16 0.053 1.81 -2 0 6 67996.55 57715.26 4.15 0.458 3.47 -1 -4 8 20263.56 24414.35 4.15 0.298 2.51 3 0 0 73599.80 62804.05 4.14 0.478 4.12 6 -1 2 4652.11 3389.19 4.11 0.111 2.00 7 -2 2 553.16 211.85 4.10 0.028 1.73 5 0 7 280.67 55.75 4.07 0.014 1.78 Bond lengths and angles Pb1 - Distance Angles O1 2.3945 (0.0030) O21 2.4588 (0.0030) 72.67 (0.10) N21 2.5790 (0.0042) 82.91 (0.12) 64.85 (0.11) N1 2.6692 (0.0037) 63.46 (0.11) 134.29 (0.11) 96.52 (0.12) O61 2.7525 (0.0033) 76.95 (0.11) 68.62 (0.10) 132.93 (0.11) 111.07 (0.10) Pb1 - O1 O21 N21 N1 Pb2 - Distance Angles N3 2.5031 (0.0035) O1 2.5101 (0.0030) 62.61 (0.11) O41 2.5500 (0.0030) 127.64 (0.11) 137.12 (0.10) N41 2.5866 (0.0037) 80.00 (0.12) 81.70 (0.11) 63.07 (0.11) N5 2.6693 (0.0037) 61.76 (0.11) 123.29 (0.10) 75.11 (0.11) 78.93 (0.12) Pb2 - N3 O1 O41 N41 Pb3 - Distance Angles O2 2.4176 (0.0030) N8 2.4869 (0.0036) 63.60 (0.11) N30 2.4871 (0.0037) 81.87 (0.11) 80.42 (0.12) O22 2.5109 (0.0032) 137.52 (0.11) 131.40 (0.11) 66.00 (0.11) N6 2.6173 (0.0036) 125.79 (0.11) 62.63 (0.11) 83.21 (0.12) 78.81 (0.11) Pb3 - O2 N8 N30 O22 Pb4 - Distance Angles O2 2.3823 (0.0030) O42 2.4373 (0.0030) 72.64 (0.10) N50 2.4957 (0.0039) 85.81 (0.12) 66.39 (0.11) N10 2.6650 (0.0042) 62.70 (0.11) 129.35 (0.11) 87.03 (0.13) Pb4 - O2 O42 N50 C1 - Distance Angles N1 1.3421 (0.0057) C2 1.3899 (0.0064) 123.27 (0.43) H1 0.9500 118.37 118.37 C1 - N1 C2 C2 - Distance Angles C1 1.3899 (0.0064) C3 1.3912 (0.0065) 118.04 (0.41) H2 0.9500 120.98 120.98 C2 - C1 C3 C3 - Distance Angles C2 1.3912 (0.0065) C4 1.3936 (0.0060) 119.32 (0.41) H3 0.9500 120.34 120.34 C3 - C2 C4 C4 - Distance Angles C5 1.3882 (0.0060) C3 1.3936 (0.0060) 118.47 (0.41) H4 0.9500 120.76 120.76 C4 - C5 C3 C5 - Distance Angles N1 1.3442 (0.0056) C4 1.3882 (0.0060) 122.79 (0.40) C6 1.4986 (0.0058) 115.33 (0.37) 121.88 (0.39) C5 - N1 C4 C6 - Distance Angles O1 1.2988 (0.0052) N2 1.3019 (0.0056) 125.83 (0.39) C5 1.4986 (0.0058) 117.45 (0.38) 116.72 (0.38) C6 - O1 N2 C7 - Distance Angles N3 1.3031 (0.0055) N4 1.3340 (0.0054) 124.91 (0.38) C8 1.4926 (0.0057) 115.75 (0.37) 119.32 (0.38) C7 - N3 N4 C8 - Distance Angles N5 1.3455 (0.0055) C10 1.3946 (0.0059) 120.91 (0.39) C7 1.4926 (0.0057) 116.46 (0.37) 122.61 (0.38) C8 - N5 C10 C9 - Distance Angles N6 1.3172 (0.0058) N5 1.3333 (0.0056) 126.63 (0.42) H9 0.9500 116.68 116.68 C9 - N6 N5 C10 - Distance Angles C11 1.3912 (0.0060) C8 1.3946 (0.0059) 117.65 (0.39) H10 0.9500 121.17 121.17 C10 - C11 C8 C11 - Distance Angles N6 1.3519 (0.0056) C10 1.3912 (0.0060) 120.75 (0.40) C12 1.4915 (0.0059) 116.16 (0.38) 123.00 (0.39) C11 - N6 C10 C12 - Distance Angles N8 1.3037 (0.0055) N7 1.3392 (0.0056) 124.21 (0.40) C11 1.4915 (0.0059) 115.74 (0.38) 119.94 (0.38) C12 - N8 N7 C13 - Distance Angles O2 1.2942 (0.0052) N9 1.3048 (0.0057) 125.92 (0.39) C14 1.4981 (0.0058) 116.92 (0.37) 117.12 (0.38) C13 - O2 N9 C14 - Distance Angles N10 1.3411 (0.0058) C15 1.3830 (0.0065) 123.22 (0.41) C13 1.4981 (0.0058) 114.30 (0.39) 122.48 (0.40) C14 - N10 C15 C15 - Distance Angles C14 1.3830 (0.0065) C16 1.3912 (0.0066) 118.30 (0.45) H15 0.9500 120.85 120.85 C15 - C14 C16 C16 - Distance Angles C15 1.3912 (0.0066) C17 1.3917 (0.0075) 118.82 (0.48) H16 0.9500 120.59 120.59 C16 - C15 C17 C17 - Distance Angles C18 1.3700 (0.0077) C16 1.3917 (0.0075) 118.90 (0.46) H17 0.9500 120.55 120.55 C17 - C18 C16 C18 - Distance Angles N10 1.3476 (0.0060) C17 1.3700 (0.0077) 123.07 (0.47) H18 0.9500 118.46 118.46 C18 - N10 C17 N1 - Distance Angles C1 1.3421 (0.0057) C5 1.3442 (0.0056) 118.05 (0.38) Pb1 2.6692 (0.0037) 124.89 (0.30) 116.16 (0.27) N1 - C1 C5 N2 - Distance Angles C6 1.3019 (0.0056) N3 1.4024 (0.0048) 112.25 (0.34) N2 - C6 N3 - Distance Angles C7 1.3031 (0.0055) N2 1.4024 (0.0048) 112.59 (0.34) Pb2 2.5031 (0.0035) 126.75 (0.28) 120.44 (0.25) N3 - C7 N2 N4 - Distance Angles C7 1.3340 (0.0054) H4A 0.8800 120.00 H4B 0.8800 120.00 120.00 N4 - C7 H4A N5 - Distance Angles C9 1.3333 (0.0056) C8 1.3455 (0.0055) 116.82 (0.38) Pb2 2.6693 (0.0037) 124.37 (0.29) 118.56 (0.27) N5 - C9 C8 N6 - Distance Angles C9 1.3172 (0.0057) C11 1.3519 (0.0056) 117.11 (0.38) Pb3 2.6173 (0.0036) 123.05 (0.29) 118.86 (0.28) N6 - C9 C11 N7 - Distance Angles C12 1.3392 (0.0056) H7A 0.8800 120.00 H7B 0.8800 120.00 120.00 N7 - C12 H7A N8 - Distance Angles C12 1.3037 (0.0055) N9 1.3942 (0.0049) 114.21 (0.36) Pb3 2.4869 (0.0036) 125.93 (0.29) 119.79 (0.26) N8 - C12 N9 N9 - Distance Angles C13 1.3048 (0.0057) N8 1.3942 (0.0049) 111.40 (0.36) N9 - C13 N10 - Distance Angles C14 1.3411 (0.0058) C18 1.3476 (0.0060) 117.65 (0.43) Pb4 2.6650 (0.0041) 117.47 (0.29) 124.76 (0.33) N10 - C14 C18 O1 - Distance Angles C6 1.2988 (0.0052) Pb1 2.3945 (0.0030) 126.78 (0.26) Pb2 2.5101 (0.0030) 117.27 (0.26) 113.89 (0.12) O1 - C6 Pb1 O2 - Distance Angles C13 1.2942 (0.0052) Pb4 2.3823 (0.0030) 128.17 (0.26) Pb3 2.4176 (0.0030) 118.97 (0.26) 112.21 (0.12) O2 - C13 Pb4 C21 - Distance Angles N21 1.3562 (0.0062) C22 1.3690 (0.0081) 122.93 (0.49) H21 0.9500 118.53 118.53 C21 - N21 C22 C22 - Distance Angles C21 1.3690 (0.0081) C23 1.3848 (0.0079) 118.96 (0.48) H22 0.9500 120.52 120.52 C22 - C21 C23 C23 - Distance Angles C22 1.3848 (0.0079) C24 1.3880 (0.0067) 118.91 (0.50) H23 0.9500 120.54 120.54 C23 - C22 C24 C24 - Distance Angles C23 1.3880 (0.0067) C25 1.3947 (0.0068) 118.91 (0.48) H24 0.9500 120.54 120.54 C24 - C23 C25 C25 - Distance Angles N21 1.3372 (0.0060) C24 1.3947 (0.0068) 122.12 (0.43) C26 1.4983 (0.0062) 115.66 (0.41) 122.21 (0.42) C25 - N21 C24 C26 - Distance Angles O21 1.2812 (0.0054) N22 1.3037 (0.0056) 126.71 (0.41) C25 1.4983 (0.0062) 118.62 (0.39) 114.65 (0.39) C26 - O21 N22 C27 - Distance Angles N23 1.3067 (0.0055) N24 1.3219 (0.0056) 121.79 (0.40) C28 1.4885 (0.0059) 119.29 (0.38) 118.86 (0.39) C27 - N23 N24 C28 - Distance Angles N25 1.3415 (0.0056) C30 1.3865 (0.0060) 122.78 (0.40) C27 1.4885 (0.0059) 116.25 (0.38) 120.78 (0.38) C28 - N25 C30 C29 - Distance Angles N25 1.3286 (0.0061) N26 1.3353 (0.0062) 127.41 (0.44) H29 0.9500 116.30 116.30 C29 - N25 N26 C30 - Distance Angles C28 1.3865 (0.0060) C31 1.3914 (0.0060) 116.31 (0.39) H30 0.9500 121.84 121.84 C30 - C28 C31 C31 - Distance Angles N26 1.3374 (0.0056) C30 1.3914 (0.0060) 122.08 (0.40) C32 1.4991 (0.0060) 115.42 (0.38) 122.42 (0.38) C31 - N26 C30 C32 - Distance Angles N28 1.2970 (0.0058) N27 1.3295 (0.0057) 127.48 (0.42) C31 1.4991 (0.0060) 115.86 (0.38) 116.50 (0.39) C32 - N28 N27 C33 - Distance Angles O22 1.2497 (0.0054) N29 1.3290 (0.0058) 122.21 (0.41) C34 1.4948 (0.0061) 121.33 (0.40) 116.46 (0.39) C33 - O22 N29 C34 - Distance Angles N30 1.3579 (0.0055) C35 1.3783 (0.0065) 122.04 (0.41) C33 1.4948 (0.0061) 113.82 (0.38) 124.10 (0.41) C34 - N30 C35 C35 - Distance Angles C34 1.3783 (0.0065) C36 1.3806 (0.0068) 119.28 (0.44) H35 0.9500 120.36 120.36 C35 - C34 C36 C36 - Distance Angles C35 1.3806 (0.0068) C37 1.3918 (0.0070) 118.91 (0.46) H36 0.9500 120.54 120.54 C36 - C35 C37 C37 - Distance Angles C38 1.3796 (0.0067) C36 1.3918 (0.0070) 118.49 (0.44) H37 0.9500 120.75 120.75 C37 - C38 C36 C38 - Distance Angles N30 1.3348 (0.0056) C37 1.3796 (0.0067) 123.11 (0.43) H38 0.9500 118.45 118.45 C38 - N30 C37 N21 - Distance Angles C25 1.3372 (0.0060) C21 1.3562 (0.0062) 118.16 (0.44) Pb1 2.5790 (0.0042) 116.12 (0.29) 125.36 (0.34) N21 - C25 C21 N22 - Distance Angles C26 1.3037 (0.0056) N23 1.3941 (0.0050) 112.74 (0.36) N22 - C26 N23 - Distance Angles C27 1.3067 (0.0055) N22 1.3941 (0.0050) 117.34 (0.36) H23A 0.8800 121.33 121.33 N23 - C27 N22 N24 - Distance Angles C27 1.3219 (0.0056) H24A 0.8800 120.00 H24B 0.8800 120.00 120.00 N24 - C27 H24A N25 - Distance Angles C29 1.3286 (0.0061) C28 1.3415 (0.0056) 115.37 (0.40) N25 - C29 N26 - Distance Angles C29 1.3353 (0.0062) C31 1.3374 (0.0056) 115.98 (0.40) N26 - C29 N27 - Distance Angles C32 1.3295 (0.0057) H27A 0.8800 120.00 H27B 0.8800 120.00 120.00 N27 - C32 H27A N28 - Distance Angles C32 1.2970 (0.0058) N29 1.4173 (0.0051) 112.86 (0.36) N28 - C32 N29 - Distance Angles C33 1.3290 (0.0058) N28 1.4173 (0.0051) 118.34 (0.38) H29A 0.8800 120.83 120.83 N29 - C33 N28 N30 - Distance Angles C38 1.3348 (0.0057) C34 1.3579 (0.0055) 118.06 (0.39) Pb3 2.4871 (0.0036) 122.31 (0.30) 118.97 (0.28) N30 - C38 C34 O21 - Distance Angles C26 1.2812 (0.0054) Pb1 2.4588 (0.0030) 118.90 (0.27) O21 - C26 O22 - Distance Angles C33 1.2497 (0.0054) Pb3 2.5109 (0.0032) 117.65 (0.28) O22 - C33 C41 - Distance Angles N41 1.3365 (0.0058) C42 1.3929 (0.0070) 122.79 (0.45) H41 0.9500 118.60 118.60 C41 - N41 C42 C42 - Distance Angles C43 1.3777 (0.0074) C41 1.3929 (0.0070) 118.96 (0.45) H42 0.9500 120.52 120.52 C42 - C43 C41 C43 - Distance Angles C42 1.3777 (0.0074) C44 1.3840 (0.0069) 118.89 (0.46) H43 0.9500 120.56 120.56 C43 - C42 C44 C44 - Distance Angles C43 1.3840 (0.0069) C45 1.3887 (0.0062) 118.97 (0.45) H44 0.9500 120.52 120.52 C44 - C43 C45 C45 - Distance Angles N41 1.3502 (0.0056) C44 1.3887 (0.0062) 122.47 (0.41) C46 1.5189 (0.0058) 113.87 (0.37) 123.62 (0.40) C45 - N41 C44 C46 - Distance Angles O41 1.2362 (0.0052) N42 1.3278 (0.0056) 123.89 (0.40) C45 1.5189 (0.0058) 119.89 (0.38) 116.22 (0.38) C46 - O41 N42 C47 - Distance Angles N43 1.3015 (0.0058) N44 1.3332 (0.0059) 128.74 (0.43) C48 1.4969 (0.0061) 113.69 (0.40) 117.54 (0.39) C47 - N43 N44 C48 - Distance Angles N45 1.3330 (0.0058) C50 1.3920 (0.0065) 122.55 (0.42) C47 1.4969 (0.0061) 117.03 (0.41) 120.41 (0.40) C48 - N45 C50 C49 - Distance Angles N46 1.3309 (0.0065) N45 1.3441 (0.0063) 126.79 (0.44) H49 0.9500 116.61 116.61 C49 - N46 N45 C50 - Distance Angles C51 1.3892 (0.0062) C48 1.3920 (0.0065) 115.76 (0.41) H50 0.9500 122.12 122.12 C50 - C51 C48 C51 - Distance Angles N46 1.3332 (0.0057) C50 1.3892 (0.0062) 123.24 (0.43) C52 1.4892 (0.0063) 114.52 (0.39) 122.24 (0.40) C51 - N46 C50 C52 - Distance Angles N47 1.3104 (0.0057) N48 1.3158 (0.0057) 122.46 (0.43) C51 1.4892 (0.0063) 119.02 (0.41) 118.50 (0.39) C52 - N47 N48 C53 - Distance Angles O42 1.2946 (0.0051) N49 1.3086 (0.0057) 125.95 (0.41) C54 1.4817 (0.0062) 118.82 (0.39) 115.22 (0.39) C53 - O42 N49 C54 - Distance Angles N50 1.3488 (0.0059) C55 1.3926 (0.0064) 121.46 (0.43) C53 1.4817 (0.0062) 115.55 (0.39) 122.98 (0.43) C54 - N50 C55 C55 - Distance Angles C56 1.3769 (0.0072) C54 1.3926 (0.0064) 118.99 (0.49) H55 0.9500 120.51 120.51 C55 - C56 C54 C56 - Distance Angles C55 1.3769 (0.0072) C57 1.3791 (0.0081) 119.66 (0.49) H56 0.9500 120.17 120.17 C56 - C55 C57 C57 - Distance Angles C56 1.3791 (0.0080) C58 1.3906 (0.0074) 118.34 (0.48) H57 0.9500 120.83 120.83 C57 - C56 C58 C58 - Distance Angles N50 1.3327 (0.0062) C57 1.3906 (0.0074) 122.57 (0.49) H58 0.9500 118.71 118.71 C58 - N50 C57 N41 - Distance Angles C41 1.3365 (0.0058) C45 1.3502 (0.0056) 117.88 (0.39) Pb2 2.5866 (0.0037) 121.79 (0.30) 120.28 (0.27) N41 - C41 C45 N42 - Distance Angles C46 1.3278 (0.0056) N43 1.3995 (0.0052) 116.80 (0.36) H42A 0.8800 121.60 121.60 N42 - C46 N43 N43 - Distance Angles C47 1.3015 (0.0058) N42 1.3995 (0.0052) 113.63 (0.37) N43 - C47 N44 - Distance Angles C47 1.3332 (0.0059) H44A 0.8800 120.00 H44B 0.8800 120.00 120.00 N44 - C47 H44A N45 - Distance Angles C48 1.3330 (0.0058) C49 1.3441 (0.0063) 115.99 (0.42) N45 - C48 N46 - Distance Angles C49 1.3309 (0.0065) C51 1.3332 (0.0057) 115.65 (0.41) N46 - C49 N47 - Distance Angles C52 1.3104 (0.0057) H47A 0.8800 120.00 H47B 0.8800 120.00 120.00 N47 - C52 H47A N48 - Distance Angles C52 1.3158 (0.0057) N49 1.3948 (0.0053) 119.02 (0.37) H48 0.8800 120.49 120.49 N48 - C52 N49 N49 - Distance Angles C53 1.3086 (0.0057) N48 1.3948 (0.0052) 111.53 (0.36) N49 - C53 N50 - Distance Angles C58 1.3327 (0.0062) C54 1.3488 (0.0059) 118.95 (0.42) Pb4 2.4957 (0.0038) 125.42 (0.33) 114.14 (0.29) N50 - C58 C54 O41 - Distance Angles C46 1.2362 (0.0052) Pb2 2.5500 (0.0030) 122.61 (0.27) O41 - C46 O42 - Distance Angles C53 1.2946 (0.0051) Pb4 2.4373 (0.0030) 113.66 (0.26) O42 - C53 C61 - Distance Angles F61 1.3211 (0.0059) F63 1.3317 (0.0063) 108.33 (0.44) F62 1.3333 (0.0056) 109.02 (0.44) 108.06 (0.48) S61 1.8177 (0.0052) 110.83 (0.38) 110.25 (0.36) 110.29 (0.36) C61 - F61 F63 F62 O61 - Distance Angles S61 1.4566 (0.0033) Pb1 2.7525 (0.0033) 119.54 (0.18) O61 - S61 O62 - Distance Angles S61 1.4349 (0.0035) O62 - O63 - Distance Angles S61 1.4363 (0.0036) O63 - F61 - Distance Angles C61 1.3211 (0.0059) F61 - F62 - Distance Angles C61 1.3333 (0.0056) F62 - F63 - Distance Angles C61 1.3317 (0.0063) F63 - S61 - Distance Angles O62 1.4349 (0.0035) O63 1.4363 (0.0036) 115.46 (0.23) O61 1.4566 (0.0033) 113.92 (0.22) 113.83 (0.21) C61 1.8177 (0.0052) 105.56 (0.25) 103.80 (0.24) 102.37 (0.21) S61 - O62 O63 O61 C64 - Distance Angles F65 1.3156 (0.0064) F64 1.3238 (0.0066) 107.93 (0.52) F66 1.3277 (0.0063) 107.60 (0.47) 109.17 (0.50) S64 1.8158 (0.0053) 110.89 (0.43) 110.43 (0.37) 110.72 (0.38) C64 - F65 F64 F66 O64 - Distance Angles S64 1.4590 (0.0034) O64 - O65 - Distance Angles S64 1.4324 (0.0037) O65 - O66 - Distance Angles S64 1.4441 (0.0043) O66 - F64 - Distance Angles C64 1.3238 (0.0066) F64 - F65 - Distance Angles C64 1.3156 (0.0064) F65 - F66 - Distance Angles C64 1.3277 (0.0063) F66 - S64 - Distance Angles O65 1.4324 (0.0037) O66 1.4441 (0.0043) 114.76 (0.28) O64 1.4590 (0.0035) 115.22 (0.23) 114.76 (0.25) C64 1.8158 (0.0053) 103.08 (0.25) 103.72 (0.30) 102.94 (0.23) S64 - O65 O66 O64 C67 - Distance Angles F69 1.3330 (0.0059) F67 1.3348 (0.0061) 107.73 (0.44) F68 1.3394 (0.0058) 107.06 (0.42) 107.93 (0.46) S67 1.8150 (0.0053) 112.09 (0.38) 110.63 (0.36) 111.21 (0.36) C67 - F69 F67 F68 O67 - Distance Angles S67 1.4415 (0.0039) O67 - O68 - Distance Angles S67 1.4404 (0.0040) O68 - O69 - Distance Angles S67 1.4352 (0.0035) O69 - F67 - Distance Angles C67 1.3348 (0.0061) F67 - F68 - Distance Angles C67 1.3394 (0.0058) F68 - F69 - Distance Angles C67 1.3330 (0.0059) F69 - S67 - Distance Angles O69 1.4352 (0.0035) O68 1.4404 (0.0041) 114.89 (0.23) O67 1.4415 (0.0039) 116.78 (0.26) 112.98 (0.30) C67 1.8150 (0.0053) 103.88 (0.24) 102.36 (0.24) 103.56 (0.28) S67 - O69 O68 O67 C70 - Distance Angles F70 1.3265 (0.0061) F72 1.3420 (0.0066) 109.56 (0.50) F71 1.3436 (0.0058) 107.99 (0.45) 106.85 (0.45) S70 1.8154 (0.0054) 111.43 (0.39) 110.23 (0.38) 110.65 (0.37) C70 - F70 F72 F71 O70 - Distance Angles S70 1.4377 (0.0038) O70 - O71 - Distance Angles S70 1.4403 (0.0041) O71 - O72 - Distance Angles S70 1.4410 (0.0034) O72 - F70 - Distance Angles C70 1.3265 (0.0061) F70 - F71 - Distance Angles C70 1.3436 (0.0058) F71 - F72 - Distance Angles C70 1.3420 (0.0066) F72 - S70 - Distance Angles O70 1.4377 (0.0038) O71 1.4403 (0.0041) 116.17 (0.25) O72 1.4410 (0.0035) 114.82 (0.24) 113.77 (0.24) C70 1.8154 (0.0055) 103.31 (0.25) 103.06 (0.27) 103.33 (0.24) S70 - O70 O71 O72 C73 - Distance Angles F74 1.3017 (0.0064) F73 1.3191 (0.0071) 109.38 (0.62) F75 1.3362 (0.0065) 106.57 (0.56) 106.81 (0.46) S73 1.8225 (0.0055) 112.09 (0.39) 110.95 (0.45) 110.81 (0.40) C73 - F74 F73 F75 O73 - Distance Angles S73 1.4433 (0.0034) O73 - O74 - Distance Angles S73 1.4318 (0.0039) O74 - O75 - Distance Angles S73 1.4233 (0.0038) O75 - F73 - Distance Angles C73 1.3191 (0.0071) F73 - F74 - Distance Angles C73 1.3017 (0.0064) F74 - F75 - Distance Angles C73 1.3362 (0.0065) F75 - S73 - Distance Angles O75 1.4233 (0.0038) O74 1.4318 (0.0040) 114.89 (0.28) O73 1.4433 (0.0034) 113.60 (0.23) 114.83 (0.26) C73 1.8225 (0.0055) 105.29 (0.28) 102.19 (0.26) 104.15 (0.24) S73 - O75 O74 O73 C76A_a - Distance Angles F76A_a 1.3100 (0.0118) F77A_a 1.3204 (0.0122) 106.14 (1.23) F78A_a 1.3349 (0.0123) 106.23 (1.44) 107.21 (1.43) S76A_a 1.7971 (0.0107) 115.82 (1.13) 108.50 (1.02) 112.46 (1.28) C76A_a - F76A_a F77A_a F78A_a O76A_a - Distance Angles S76A_a 1.4452 (0.0113) O76A_a - O77A_a - Distance Angles S76A_a 1.4038 (0.0106) O77A_a - O78A_a - Distance Angles S76A_a 1.4410 (0.0109) O78A_a - F76A_a - Distance Angles C76A_a 1.3100 (0.0118) F76A_a - F77A_a - Distance Angles C76A_a 1.3204 (0.0122) F77A_a - F78A_a - Distance Angles C76A_a 1.3349 (0.0123) F78A_a - S76A_a - Distance Angles O77A_a 1.4038 (0.0106) O78A_a 1.4410 (0.0109) 115.94 (1.08) O76A_a 1.4452 (0.0114) 113.31 (1.29) 114.58 (1.37) C76A_a 1.7971 (0.0107) 103.21 (0.90) 105.34 (1.00) 102.35 (1.14) S76A_a - O77A_a O78A_a O76A_a C76B_b - Distance Angles F76B_b 1.3040 (0.0125) F77B_b 1.3252 (0.0124) 105.95 (1.23) F78B_b 1.3366 (0.0126) 104.36 (1.51) 111.23 (1.50) S76B_b 1.8016 (0.0109) 112.26 (1.07) 111.69 (1.12) 111.02 (1.40) C76B_b - F76B_b F77B_b F78B_b O76B_b - Distance Angles S76B_b 1.4460 (0.0116) O76B_b - O77B_b - Distance Angles S76B_b 1.4183 (0.0114) O77B_b - O78B_b - Distance Angles S76B_b 1.4527 (0.0111) O78B_b - F76B_b - Distance Angles C76B_b 1.3040 (0.0125) F76B_b - F77B_b - Distance Angles C76B_b 1.3252 (0.0124) F77B_b - F78B_b - Distance Angles C76B_b 1.3366 (0.0127) F78B_b - S76B_b - Distance Angles O77B_b 1.4183 (0.0114) O76B_b 1.4460 (0.0116) 113.80 (1.35) O78B_b 1.4527 (0.0111) 118.43 (1.15) 113.06 (1.40) C76B_b 1.8016 (0.0109) 105.54 (0.97) 102.14 (1.26) 101.19 (0.97) S76B_b - O77B_b O76B_b O78B_b O1W - Distance Angles H1WA 0.8401 (0.0052) H1WB 0.8389 (0.0052) 107.07 (0.89) O1W - H1WA O2W - Distance Angles H2WA 0.8404 (0.0052) H2WB 0.8419 (0.0052) 106.70 (0.89) O2W - H2WA O3W - Distance Angles H3WA 0.8402 (0.0051) H3WB 0.8407 (0.0051) 106.75 (0.88) O3W - H3WA O4W - Distance Angles H4WA 0.8403 (0.0051) H4WB 0.8403 (0.0051) 106.78 (0.88) O4W - H4WA O5W - Distance Angles H5WA 0.8416 (0.0051) H5WB 0.8408 (0.0051) 106.69 (0.88) O5W - H5WA O6W - Distance Angles H6WA 0.8409 (0.0052) H6WB 0.8416 (0.0052) 106.60 (0.88) O6W - H6WA O7W - Distance Angles H7WA 0.8412 (0.0051) H7WB 0.8419 (0.0051) 106.65 (0.88) O7W - H7WA O8W - Distance Angles H8WA 0.8434 (0.0051) H8WB 0.8442 (0.0051) 106.31 (0.88) O8W - H8WA O9W - Distance Angles H9WA 0.8408 (0.0051) H9WB 0.8420 (0.0051) 106.78 (0.89) O9W - H9WA O10W - Distance Angles H10W 0.8427 (0.0052) H11W 0.8430 (0.0052) 106.28 (0.88) O10W - H10W FMAP and GRID set by program FMAP 2 2 76 GRID -1.370 -1 -2 1.370 1 2 R1 = 0.0343 for 21745 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 2.15 at 0.9167 0.5471 0.3214 [ 1.02 A from O76B ] Deepest hole -1.80 at 0.8786 0.7140 0.0830 [ 0.68 A from PB1 ] Mean = 0.00, Rms deviation from mean = 0.13 e/A^3, Highest memory used = 11792 /124625 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.9167 0.5471 0.3214 1.00000 0.05 2.15 1.02 O76B 1.14 S76A 1.27 S76B 1.27 O76A Q2 1 0.2163 0.2634 -0.0997 1.00000 0.05 1.53 0.77 PB1 2.25 O61 2.51 O6W 2.57 O1 Q3 1 0.5159 0.2637 0.5972 1.00000 0.05 1.43 0.82 PB4 2.21 O75 2.34 O1W 2.52 N50 Q4 1 0.4609 0.2841 0.4244 1.00000 0.05 1.41 0.88 PB3 1.94 O42 2.29 O2 2.49 O22 Q5 1 0.1593 0.2285 -0.0655 1.00000 0.05 1.40 0.96 PB1 1.63 O21 2.41 O61 2.54 C26 Q6 1 0.1485 0.2073 -0.0989 1.00000 0.05 1.22 1.08 PB1 1.89 O3W 2.26 O21 2.28 H3WB Q7 1 0.5435 0.3472 0.5833 1.00000 0.05 1.20 0.86 PB4 1.88 N10 2.00 O2 2.68 C14 Q8 1 0.1718 0.3165 -0.1116 1.00000 0.05 1.16 1.02 PB1 1.83 N1 2.31 O2W 2.45 H2WB Q9 1 0.5586 0.3347 0.5883 1.00000 0.05 1.16 0.75 PB4 1.92 N10 2.17 O2 2.53 N50 Q10 1 0.3260 0.2564 0.1116 1.00000 0.05 1.15 0.91 PB2 1.85 O41 2.21 O5W 2.62 H5WB Shortest distances between peaks (including symmetry equivalents) 7 9 0.33 5 6 0.77 2 6 1.19 2 8 1.20 2 5 1.30 3 9 1.31 3 7 1.51 6 8 1.93 5 8 1.98 Time profile in seconds ----------------------- 0.02: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.02: 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 0.02: Analyse other restraints etc. 3.71: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.02: OSF, H-atoms from difference map 0.06: Set up l.s. refinement 0.02: Generate idealized H-atoms 28.88: Structure factors and derivatives 543.19: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.11: Apply other restraints 35.91: Solve l.s. equations 0.00: Generate HTAB table 0.11: Other dependent quantities, CIF, tables 0.28: Analysis of variance 0.09: Merge reflections for Fourier and .fcf 0.20: Fourier summations 0.14: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 13:11:33 Total CPU time: 611.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++