+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2009src1246 started at 09:39:16 on 13-Jan-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009src1246 in P4(1)2(1)2 CELL 0.71073 15.3066 15.3066 43.1697 90.000 90.000 90.000 ZERR 8.00 0.0007 0.0007 0.0029 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 - Y, 1/2 + X, 1/4 + Z SYMM 1/2 + Y, 1/2 - X, 3/4 + Z SYMM 1/2 - X, 1/2 + Y, 1/4 - Z SYMM 1/2 + X, 1/2 - Y, 3/4 - Z SYMM Y, X, - Z SYMM - Y, - X, 1/2 - Z SFAC C H N O P ER UNIT 288 648 24 96 24 8 V = 10114.32 F(000) = 4216.0 Mu = 1.81 mm-1 Cell Wt = 8065.66 Rho = 1.324 MERG 2 OMIT -3.00 50.00 SHEL 7 0.84 simu 0.03 FMAP 2 PLAN 5 SIZE 0.30 0.34 0.46 ACTA BOND $H WGHT 0.05510 L.S. 37 TEMP -153.00 FVAR 0.17411 0.54039 0.65692 ER1 6 0.533552 0.992074 0.151745 11.00000 0.08303 0.04901 = 0.03385 0.00059 0.00700 0.00727 MOLE 1 C1 1 0.511244 1.112768 0.258999 11.00000 0.09005 0.05106 = 0.03896 -0.00162 -0.00577 -0.00317 AFIX 23 H1A 2 0.527955 1.099159 0.280621 11.00000 -1.20000 H1B 2 0.548696 1.161746 0.252071 11.00000 -1.20000 AFIX 0 C2 1 0.416113 1.145290 0.259273 11.00000 0.06436 0.06176 = 0.05756 -0.01500 0.00406 -0.00052 AFIX 13 H2 2 0.377714 1.094577 0.264555 11.00000 -1.20000 AFIX 0 C3 1 0.388485 1.179332 0.227403 11.00000 0.08695 0.11706 = 0.06815 -0.02144 -0.00030 0.03573 AFIX 33 H3A 2 0.329991 1.205056 0.228813 11.00000 -1.50000 H3B 2 0.387693 1.130885 0.212564 11.00000 -1.50000 H3C 2 0.430084 1.223848 0.220428 11.00000 -1.50000 AFIX 0 C4 1 0.403087 1.213423 0.283322 11.00000 0.07626 0.08941 = 0.06694 -0.03803 0.00827 0.00051 AFIX 33 H4A 2 0.441698 1.263080 0.279088 11.00000 -1.50000 H4B 2 0.416810 1.189088 0.303748 11.00000 -1.50000 H4C 2 0.342156 1.233065 0.283000 11.00000 -1.50000 AFIX 0 C5 1 0.636730 0.971060 0.249942 11.00000 0.06803 0.06592 = 0.04386 -0.00123 0.01148 0.00401 AFIX 23 H5A 2 0.637164 0.977498 0.272760 11.00000 -1.20000 H5B 2 0.635403 0.907711 0.245340 11.00000 -1.20000 AFIX 0 C6 1 0.722695 1.008337 0.237320 11.00000 0.07206 0.14505 = 0.10922 -0.04256 -0.02346 0.03729 AFIX 13 H6 2 0.722819 1.004682 0.214192 11.00000 -1.20000 AFIX 0 C7 1 0.734083 1.099670 0.246943 11.00000 0.09235 0.22076 = 0.11850 -0.06364 0.01086 -0.03888 AFIX 33 H7A 2 0.679226 1.131517 0.243860 11.00000 -1.50000 H7B 2 0.780280 1.126759 0.234502 11.00000 -1.50000 H7C 2 0.750341 1.101673 0.268889 11.00000 -1.50000 AFIX 0 C8 1 0.797794 0.952439 0.250476 11.00000 0.07703 0.20226 = 0.24643 0.06657 -0.00341 0.01475 AFIX 33 H8A 2 0.848916 0.957292 0.236919 11.00000 -1.50000 H8B 2 0.779273 0.891235 0.251613 11.00000 -1.50000 H8C 2 0.812938 0.973252 0.271262 11.00000 -1.50000 AFIX 0 C9 1 0.453715 0.938346 0.241762 11.00000 0.08061 0.07350 = 0.04044 0.00320 0.01035 -0.00369 AFIX 23 H9A 2 0.400031 0.959458 0.231391 11.00000 -1.20000 H9B 2 0.471916 0.884377 0.230895 11.00000 -1.20000 AFIX 0 C10 1 0.428923 0.912873 0.274800 11.00000 0.09369 0.06369 = 0.05609 -0.00322 0.02237 -0.00238 AFIX 13 H10 2 0.438043 0.964302 0.288715 11.00000 -1.20000 AFIX 0 C11 1 0.486527 0.836117 0.286264 11.00000 0.11902 0.10776 = 0.05231 0.01890 0.00835 -0.02264 AFIX 33 H11A 2 0.471439 0.822179 0.307765 11.00000 -1.50000 H11B 2 0.548232 0.852866 0.285084 11.00000 -1.50000 H11C 2 0.476330 0.784777 0.273191 11.00000 -1.50000 AFIX 0 C12 1 0.337141 0.883707 0.277363 11.00000 0.09461 0.10367 = 0.06731 0.01446 0.02439 0.01380 AFIX 33 H12A 2 0.327217 0.834442 0.263297 11.00000 -1.50000 H12B 2 0.298112 0.931964 0.271789 11.00000 -1.50000 H12C 2 0.325247 0.865377 0.298701 11.00000 -1.50000 AFIX 0 O1 4 0.543537 1.041008 0.201504 11.00000 0.06881 0.05724 = 0.03938 -0.00044 0.00667 -0.00094 P1 5 0.537370 1.018769 0.235478 11.00000 0.06854 0.06738 = 0.03405 -0.00247 0.00628 0.00112 MOLE 2 PART 1 same c1 > p1 C13 1 0.655373 1.255677 0.110116 21.00000 0.04488 0.05713 = 0.07703 0.01954 -0.00178 -0.01553 AFIX 23 H13A 2 0.669322 1.316460 0.116197 21.00000 -1.20000 H13B 2 0.703780 1.234780 0.096834 21.00000 -1.20000 AFIX 0 C14 1 0.572011 1.257682 0.090403 21.00000 0.06843 0.08347 = 0.09054 0.04311 -0.01465 -0.01677 AFIX 13 H14 2 0.560285 1.195450 0.084709 21.00000 -1.20000 AFIX 0 C15 1 0.590459 1.306062 0.058795 21.00000 0.08739 0.18068 = 0.08566 0.02806 -0.00640 0.01031 AFIX 33 H15A 2 0.540335 1.298566 0.044924 21.00000 -1.50000 H15B 2 0.642763 1.281235 0.049104 21.00000 -1.50000 H15C 2 0.599736 1.368433 0.062727 21.00000 -1.50000 AFIX 0 C16 1 0.490903 1.289614 0.104264 21.00000 0.05438 0.10661 = 0.08602 0.02561 0.02398 -0.00902 AFIX 33 H16A 2 0.500480 1.348085 0.112866 21.00000 -1.50000 H16B 2 0.472634 1.249846 0.120834 21.00000 -1.50000 H16C 2 0.445238 1.292312 0.088381 21.00000 -1.50000 AFIX 0 C17 1 0.596628 1.249116 0.175649 21.00000 0.05820 0.08727 = 0.08435 -0.04177 0.00210 0.00166 AFIX 23 H17A 2 0.533475 1.248059 0.170712 21.00000 -1.20000 H17B 2 0.604550 1.215266 0.194987 21.00000 -1.20000 AFIX 0 C18 1 0.621893 1.345051 0.182642 21.00000 0.07559 0.09748 = 0.11795 -0.04747 0.00987 -0.02240 AFIX 13 H18 2 0.638789 1.376992 0.163343 21.00000 -1.20000 AFIX 0 C19 1 0.546660 1.389115 0.198860 21.00000 0.09727 0.12904 = 0.18566 -0.13811 -0.08135 0.06035 AFIX 33 H19A 2 0.497433 1.394833 0.184487 21.00000 -1.50000 H19B 2 0.564824 1.447213 0.205897 21.00000 -1.50000 H19C 2 0.528800 1.353952 0.216743 21.00000 -1.50000 AFIX 0 C20 1 0.693420 1.350060 0.207025 21.00000 0.09282 0.10597 = 0.21921 -0.06522 -0.02261 0.03811 AFIX 33 H20A 2 0.718105 1.409128 0.207328 21.00000 -1.50000 H20B 2 0.739496 1.307874 0.202054 21.00000 -1.50000 H20C 2 0.668753 1.336405 0.227407 21.00000 -1.50000 AFIX 0 C21 1 0.762817 1.173190 0.157518 21.00000 0.07867 0.11583 = 0.06921 -0.03156 0.01025 -0.00015 AFIX 23 H21A 2 0.790592 1.231579 0.158074 21.00000 -1.20000 H21B 2 0.758080 1.153672 0.179317 21.00000 -1.20000 AFIX 0 C22 1 0.828372 1.112836 0.142305 21.00000 0.08930 0.14002 = 0.10791 -0.03811 0.00365 0.03726 AFIX 13 H22 2 0.811706 1.050356 0.145605 21.00000 -1.20000 AFIX 0 C23 1 0.923776 1.131844 0.156120 21.00000 0.04959 0.02718 = 0.11205 -0.03523 0.00592 0.01134 AFIX 33 H23A 2 0.966544 1.093895 0.145906 21.00000 -1.50000 H23B 2 0.923842 1.120140 0.178439 21.00000 -1.50000 H23C 2 0.939231 1.193110 0.152457 21.00000 -1.50000 AFIX 0 C24 1 0.845499 1.129809 0.109393 21.00000 0.10212 0.19257 = 0.08637 -0.03397 -0.00196 0.04764 AFIX 33 H24A 2 0.789950 1.133559 0.098184 21.00000 -1.50000 H24B 2 0.880693 1.082150 0.100787 21.00000 -1.50000 H24C 2 0.877287 1.185051 0.107236 21.00000 -1.50000 AFIX 0 O2 4 0.608223 1.105810 0.139160 21.00000 0.06088 0.05079 = 0.04384 -0.00135 0.02128 -0.01748 P2 5 0.654119 1.190315 0.144500 21.00000 0.05398 0.05753 = 0.06536 -0.01327 -0.00206 -0.00089 PART 2 same c1 > p1 C113 1 0.670231 1.269638 0.117100 -21.00000 0.05730 0.03506 = 0.08240 -0.01878 -0.00476 -0.00198 AFIX 23 H11D 2 0.702430 1.323800 0.122273 -21.00000 -1.20000 H11E 2 0.702495 1.239826 0.100268 -21.00000 -1.20000 AFIX 0 C114 1 0.578133 1.294632 0.105075 -21.00000 0.06473 0.07049 = 0.05452 -0.02161 -0.02161 -0.03059 AFIX 13 H114 2 0.536659 1.289549 0.122882 -21.00000 -1.20000 AFIX 0 C115 1 0.550808 1.224628 0.080342 -21.00000 0.09359 0.05959 = 0.06790 0.01169 -0.01028 -0.02597 AFIX 33 H11F 2 0.487050 1.224045 0.078283 -21.00000 -1.50000 H11G 2 0.571065 1.166840 0.086969 -21.00000 -1.50000 H11H 2 0.577246 1.239287 0.060331 -21.00000 -1.50000 AFIX 0 C116 1 0.571585 1.383223 0.093166 -21.00000 0.07180 0.04644 = 0.15003 -0.01031 -0.04916 -0.03061 AFIX 33 H11I 2 0.606342 1.388380 0.074189 -21.00000 -1.50000 H11J 2 0.593656 1.424348 0.108706 -21.00000 -1.50000 H11K 2 0.510341 1.396666 0.088575 -21.00000 -1.50000 AFIX 0 C117 1 0.609254 1.255590 0.181391 -21.00000 0.06339 0.08654 = 0.08476 -0.05323 0.00746 -0.01602 AFIX 23 H11L 2 0.546949 1.238969 0.179620 -21.00000 -1.20000 H11M 2 0.630674 1.232542 0.201427 -21.00000 -1.20000 AFIX 0 C118 1 0.614136 1.356410 0.182770 -21.00000 0.07024 0.09813 = 0.11868 -0.04617 0.00286 -0.01881 AFIX 13 H118 2 0.583209 1.381023 0.164326 -21.00000 -1.20000 AFIX 0 C119 1 0.569905 1.388324 0.211464 -21.00000 0.11930 0.13383 = 0.16975 -0.11423 -0.02398 0.01026 AFIX 33 H11N 2 0.506427 1.384733 0.208789 -21.00000 -1.50000 H11O 2 0.586691 1.449135 0.215339 -21.00000 -1.50000 H11P 2 0.587577 1.352043 0.229087 -21.00000 -1.50000 AFIX 0 C120 1 0.707524 1.388370 0.182620 -21.00000 0.06441 0.08214 = 0.16354 -0.02584 -0.00132 -0.01856 AFIX 33 H12D 2 0.711201 1.443952 0.193812 -21.00000 -1.50000 H12E 2 0.726915 1.396821 0.161194 -21.00000 -1.50000 H12F 2 0.745030 1.345069 0.192758 -21.00000 -1.50000 AFIX 0 C121 1 0.780342 1.186833 0.161641 -21.00000 0.07317 0.14148 = 0.09508 -0.01829 0.00323 0.01318 AFIX 23 H12G 2 0.805719 1.245921 0.164095 -21.00000 -1.20000 H12H 2 0.780918 1.159058 0.182350 -21.00000 -1.20000 AFIX 0 C122 1 0.841296 1.134877 0.140972 -21.00000 0.08773 0.14099 = 0.10490 -0.03931 0.00649 0.04037 AFIX 13 H122 2 0.879729 1.176223 0.129311 -21.00000 -1.20000 AFIX 0 C123 1 0.900082 1.074309 0.162062 -21.00000 0.15262 0.12816 = 0.17462 0.00587 0.02105 0.11863 AFIX 33 H12I 2 0.865322 1.052413 0.179473 -21.00000 -1.50000 H12J 2 0.949709 1.108032 0.169983 -21.00000 -1.50000 H12K 2 0.921665 1.024928 0.149806 -21.00000 -1.50000 AFIX 0 C124 1 0.807336 1.069569 0.119639 -21.00000 0.05125 0.12674 = 0.09748 -0.02549 0.00773 -0.01015 AFIX 33 H12L 2 0.790727 1.017059 0.131216 -21.00000 -1.50000 H12M 2 0.852408 1.054630 0.104411 -21.00000 -1.50000 H12N 2 0.756003 1.093036 0.108924 -21.00000 -1.50000 AFIX 0 O102 4 0.629836 1.113429 0.144328 -21.00000 0.07416 0.04502 = 0.05124 -0.01289 -0.00179 0.00149 P102 5 0.668981 1.200010 0.150503 -21.00000 0.05194 0.05241 = 0.06302 -0.01613 0.00415 -0.00851 MOLE 3 PART 1 same c1 > p1 C25 1 0.245978 0.873973 0.180756 31.00000 0.07437 0.07949 = 0.10277 -0.01224 0.01156 -0.01174 AFIX 23 H25A 2 0.201778 0.834488 0.171574 31.00000 -1.20000 H25B 2 0.263808 0.847650 0.200726 31.00000 -1.20000 AFIX 0 C26 1 0.200093 0.959131 0.188196 31.00000 0.10718 0.12676 = 0.16994 -0.01973 0.01275 0.01864 AFIX 13 H26 2 0.172436 0.972633 0.167763 31.00000 -1.20000 AFIX 0 C27 1 0.116223 0.941491 0.208786 31.00000 0.18951 0.10915 = 0.18735 -0.10528 -0.01551 -0.01562 AFIX 33 H27A 2 0.131563 0.947095 0.230736 31.00000 -1.50000 H27B 2 0.094475 0.882348 0.204769 31.00000 -1.50000 H27C 2 0.070760 0.984121 0.203586 31.00000 -1.50000 AFIX 0 C28 1 0.236583 1.041757 0.195832 31.00000 0.10942 0.13770 = 0.19422 0.00311 0.01347 -0.01587 AFIX 33 H28A 2 0.203366 1.067873 0.212888 31.00000 -1.50000 H28B 2 0.233948 1.080226 0.177710 31.00000 -1.50000 H28C 2 0.297593 1.034143 0.202164 31.00000 -1.50000 AFIX 0 C29 1 0.310056 0.890081 0.115402 31.00000 0.06088 0.12109 = 0.10090 0.00695 -0.00409 -0.03133 AFIX 23 H29A 2 0.282804 0.948556 0.113767 31.00000 -1.20000 H29B 2 0.364524 0.891383 0.103044 31.00000 -1.20000 AFIX 0 C30 1 0.247867 0.823155 0.100680 31.00000 0.10830 0.09931 = 0.07617 -0.00356 -0.02708 -0.03736 AFIX 13 H30 2 0.225544 0.785096 0.117763 31.00000 -1.20000 AFIX 0 C31 1 0.171140 0.865925 0.086333 31.00000 0.10626 0.10492 = 0.11313 -0.02358 -0.02684 -0.04398 AFIX 33 H31A 2 0.136946 0.895640 0.102375 31.00000 -1.50000 H31B 2 0.134747 0.821751 0.076159 31.00000 -1.50000 H31C 2 0.190935 0.908697 0.070968 31.00000 -1.50000 AFIX 0 C32 1 0.293919 0.764371 0.077772 31.00000 0.11622 0.10468 = 0.20689 -0.07537 -0.03536 -0.00887 AFIX 33 H32A 2 0.255088 0.716205 0.071931 31.00000 -1.50000 H32B 2 0.347064 0.740741 0.087262 31.00000 -1.50000 H32C 2 0.309464 0.798053 0.059270 31.00000 -1.50000 AFIX 0 C33 1 0.382990 0.762558 0.155828 31.00000 0.13665 0.06713 = 0.14294 0.00125 -0.00215 -0.04606 AFIX 23 H33A 2 0.335528 0.724102 0.148292 31.00000 -1.20000 H33B 2 0.428984 0.761613 0.139708 31.00000 -1.20000 AFIX 0 C34 1 0.420694 0.718672 0.183328 31.00000 0.14471 0.09398 = 0.14564 0.03523 0.02220 -0.01612 AFIX 13 H34 2 0.441612 0.770155 0.195508 31.00000 -1.20000 AFIX 0 C35 1 0.351443 0.679898 0.205923 31.00000 0.15409 0.06831 = 0.15312 0.01998 0.02565 -0.02468 AFIX 33 H35A 2 0.332790 0.622420 0.198423 31.00000 -1.50000 H35B 2 0.300845 0.719020 0.206954 31.00000 -1.50000 H35C 2 0.377133 0.673864 0.226606 31.00000 -1.50000 AFIX 0 C36 1 0.496983 0.661144 0.185242 31.00000 0.19976 0.14079 = 0.24643 0.03237 0.02257 0.04396 AFIX 33 H36A 2 0.479688 0.601313 0.179978 31.00000 -1.50000 H36B 2 0.520499 0.662411 0.206351 31.00000 -1.50000 H36C 2 0.541800 0.681219 0.170676 31.00000 -1.50000 AFIX 0 O3 4 0.405824 0.936524 0.165985 31.00000 0.05412 0.05681 = 0.05367 -0.00508 -0.00865 -0.01048 P3 5 0.339339 0.871483 0.155922 31.00000 0.07734 0.07549 = 0.05940 -0.00342 0.00267 -0.01346 PART 2 same c1 > p1 C125 1 0.233684 0.880131 0.188543 -31.00000 0.09090 0.09408 = 0.14216 -0.03820 0.02387 0.01123 AFIX 23 H12O 2 0.195734 0.827766 0.188192 -31.00000 -1.20000 H12P 2 0.265595 0.880882 0.208489 -31.00000 -1.20000 AFIX 0 C126 1 0.177265 0.963091 0.185663 -31.00000 0.13029 0.13011 = 0.19127 -0.02737 0.02277 0.02596 AFIX 13 H126 2 0.122992 0.940544 0.175545 -31.00000 -1.20000 AFIX 0 C127 1 0.142939 0.996381 0.217247 -31.00000 0.18573 0.17206 = 0.20726 -0.06937 -0.02725 0.03373 AFIX 33 H12Q 2 0.155647 0.952993 0.233321 -31.00000 -1.50000 H12R 2 0.079682 1.005589 0.215973 -31.00000 -1.50000 H12S 2 0.171750 1.051642 0.222450 -31.00000 -1.50000 AFIX 0 C128 1 0.204162 1.031502 0.164878 -31.00000 0.13904 0.15654 = 0.20203 0.01217 0.05259 0.04218 AFIX 33 H12T 2 0.264392 1.020911 0.158158 -31.00000 -1.50000 H12U 2 0.200867 1.087917 0.175549 -31.00000 -1.50000 H12V 2 0.165542 1.032265 0.146774 -31.00000 -1.50000 AFIX 0 C129 1 0.256362 0.927173 0.123917 -31.00000 0.06435 0.11577 = 0.09537 0.04276 -0.02820 -0.01989 AFIX 23 H12W 2 0.243195 0.988677 0.129261 -31.00000 -1.20000 H12$ 2 0.297020 0.927497 0.106082 -31.00000 -1.20000 AFIX 0 C130 1 0.170113 0.880854 0.114108 -31.00000 0.09088 0.09262 = 0.08991 0.01869 -0.03213 -0.03141 AFIX 13 H130 2 0.144518 0.849752 0.132345 -31.00000 -1.20000 AFIX 0 C131 1 0.108388 0.948407 0.103136 -31.00000 0.08558 0.12890 = 0.09265 0.03182 -0.03452 -0.04362 AFIX 33 H13C 2 0.092858 0.987020 0.120387 -31.00000 -1.50000 H13D 2 0.055519 0.920255 0.095117 -31.00000 -1.50000 H13E 2 0.135874 0.982719 0.086633 -31.00000 -1.50000 AFIX 0 C132 1 0.186618 0.816110 0.088215 -31.00000 0.10002 0.08850 = 0.08403 0.02621 -0.03859 -0.02321 AFIX 33 H13F 2 0.195638 0.847739 0.068738 -31.00000 -1.50000 H13G 2 0.136119 0.777186 0.086148 -31.00000 -1.50000 H13H 2 0.238772 0.781524 0.093010 -31.00000 -1.50000 AFIX 0 C133 1 0.327453 0.764522 0.146159 -31.00000 0.11318 0.06182 = 0.16097 0.01838 -0.00041 -0.03126 AFIX 23 H13I 2 0.269455 0.735925 0.145703 -31.00000 -1.20000 H13J 2 0.349656 0.764595 0.124620 -31.00000 -1.20000 AFIX 0 C134 1 0.387117 0.706830 0.164831 -31.00000 0.10936 0.06117 = 0.13288 0.03637 -0.00035 -0.03420 AFIX 13 H134 2 0.445426 0.734390 0.161135 -31.00000 -1.20000 AFIX 0 C135 1 0.375985 0.718095 0.200351 -31.00000 0.12177 0.13618 = 0.18015 0.00915 0.02650 -0.03858 AFIX 33 H13K 2 0.339011 0.671055 0.208431 -31.00000 -1.50000 H13L 2 0.348528 0.774633 0.204676 -31.00000 -1.50000 H13M 2 0.433389 0.715709 0.210369 -31.00000 -1.50000 AFIX 0 C136 1 0.404263 0.616321 0.157709 -31.00000 0.05556 0.03642 = 0.10894 -0.00259 -0.01163 -0.02391 AFIX 33 H13N 2 0.401976 0.581714 0.176791 -31.00000 -1.50000 H13O 2 0.462354 0.610948 0.148357 -31.00000 -1.50000 H13P 2 0.360102 0.594840 0.143144 -31.00000 -1.50000 AFIX 0 O103 4 0.392087 0.922782 0.164409 -31.00000 0.07051 0.04810 = 0.05240 -0.01646 -0.00288 -0.01328 P103 5 0.310439 0.875215 0.156947 -31.00000 0.04484 0.05843 = 0.09219 -0.01048 -0.01903 -0.02161 MOLE 4 PART 0 N11 3 0.400859 1.100921 0.124014 11.00000 0.09905 0.06136 = 0.05347 0.00187 -0.00745 0.03213 O11 4 0.426750 1.115463 0.151946 11.00000 0.09795 0.05984 = 0.04216 0.00510 0.00306 0.01330 O12 4 0.441966 1.041265 0.109493 11.00000 0.09180 0.05587 = 0.04033 -0.00497 -0.00323 0.01254 O13 4 0.343818 1.143033 0.111913 11.00000 0.11127 0.09541 = 0.06255 -0.00423 -0.01676 0.04288 MOLE 5 N21 3 0.567389 0.893066 0.096021 11.00000 0.09778 0.06832 = 0.04162 -0.00828 0.00158 0.02087 O21 4 0.522285 0.864510 0.118333 11.00000 0.09942 0.06023 = 0.03420 -0.00107 0.00364 0.01414 O22 4 0.604767 0.967323 0.099682 11.00000 0.10278 0.08142 = 0.03725 0.00091 0.01143 0.01430 O23 4 0.576775 0.851568 0.071834 11.00000 0.11703 0.10088 = 0.04345 -0.02284 0.01662 0.00857 MOLE 6 N31 3 0.650204 0.865274 0.179936 11.00000 0.08014 0.05309 = 0.03930 -0.00503 -0.00048 0.01163 O31 4 0.568606 0.862586 0.183781 11.00000 0.07157 0.05249 = 0.05214 0.00593 0.00227 0.00836 O32 4 0.675213 0.926995 0.160933 11.00000 0.08619 0.07052 = 0.04434 0.00015 0.00240 0.00775 O33 4 0.701760 0.815967 0.192337 11.00000 0.11829 0.07517 = 0.05730 0.00783 -0.00195 0.04677 HKLF 4 Covalent radii and connectivity table for 2009src1246 in P4(1)2(1)2 C 0.770 H 0.320 N 0.700 O 0.660 P 1.100 ER 1.730 Er1 - O2_a O3_a O1 O102_b O32 O12 O21 O103_b O31 O11 O22 N11 C1 - C2 P1 C2 - C4 C3 C1 C3 - C2 C4 - C2 C5 - C6 P1 C6 - C7 C5 C8 C7 - C6 C8 - C6 C9 - C10 P1 C10 - C12 C9 C11 C11 - C10 C12 - C10 O1 - P1 Er1 P1 - O1 C9 C5 C1 C13_a - C14_a P2_a C14_a - C16_a C13_a C15_a C15_a - C14_a C16_a - C14_a C17_a - C18_a P2_a C18_a - C19_a C20_a C17_a C19_a - C18_a C20_a - C18_a C21_a - C22_a P2_a C22_a - C24_a C21_a C23_a C23_a - C22_a C24_a - C22_a O2_a - P2_a Er1 P2_a - O2_a C21_a C13_a C17_a C113_b - C114_b P102_b C114_b - C116_b C113_b C115_b C115_b - C114_b C116_b - C114_b C117_b - C118_b P102_b C118_b - C119_b C120_b C117_b C119_b - C118_b C120_b - C118_b C121_b - C122_b P102_b C122_b - C124_b C121_b C123_b C123_b - C122_b C124_b - C122_b O102_b - P102_b Er1 P102_b - O102_b C121_b C113_b C117_b C25_a - C26_a P3_a C26_a - C28_a C25_a C27_a C27_a - C26_a C28_a - C26_a C29_a - C30_a P3_a C30_a - C31_a C32_a C29_a C31_a - C30_a C32_a - C30_a C33_a - C34_a P3_a C34_a - C36_a C33_a C35_a C35_a - C34_a C36_a - C34_a O3_a - P3_a Er1 P3_a - O3_a C25_a C33_a C29_a C125_b - C126_b P103_b C126_b - C128_b C125_b C127_b C127_b - C126_b C128_b - C126_b C129_b - C130_b P103_b C130_b - C131_b C132_b C129_b C131_b - C130_b C132_b - C130_b C133_b - C134_b P103_b C134_b - C136_b C133_b C135_b C135_b - C134_b C136_b - C134_b O103_b - P103_b Er1 P103_b - O103_b C133_b C125_b C129_b N11 - O13 O12 O11 Er1 O11 - N11 Er1 O12 - N11 Er1 O13 - N11 N21 - O23 O21 O22 Er1 O21 - N21 Er1 O22 - N21 Er1 O23 - N21 N31 - O33 O31 O32 Er1 O31 - N31 Er1 O32 - N31 Er1 O33 - N31 61960 Reflections read, of which 2212 rejected -18 =< h =< 17, -18 =< k =< 15, -49 =< l =< 51, Max. 2-theta = 49.99 0 Systematic absence violations 0 Inconsistent equivalents 8906 Unique reflections, of which 0 suppressed R(int) = 0.1594 R(sigma) = 0.1340 Friedel opposites not merged Maximum memory for data reduction = 10672 / 95536 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 = 13228 / 1074664 wR2 = 0.1370 before cycle 1 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 0.0637 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1393 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1592 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1599 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1318 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17406 0.00028 -0.190 OSF 2 0.54040 0.01013 0.001 FVAR 2 3 0.65596 0.00877 -0.110 FVAR 3 Mean shift/esd = 0.038 Maximum = 0.339 for U33 O21 Max. shift = 0.006 A for C132_b Max. dU = 0.001 for C131_b Least-squares cycle 2 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 2 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 0.0633 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1390 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1578 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1596 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1312 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.093 OSF 2 0.54046 0.01012 0.006 FVAR 2 3 0.65532 0.00879 -0.073 FVAR 3 Mean shift/esd = 0.015 Maximum = 0.138 for U23 C131_b Max. shift = 0.003 A for C127_b Max. dU = 0.000 for C36_a Least-squares cycle 3 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 3 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 0.0632 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1385 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1570 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1598 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1306 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.006 OSF 2 0.54043 0.01011 -0.003 FVAR 2 3 0.65509 0.00880 -0.025 FVAR 3 Mean shift/esd = 0.005 Maximum = 0.051 for U33 C131_b Max. shift = 0.002 A for C127_b Max. dU = 0.000 for C131_b Least-squares cycle 4 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 4 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 0.0631 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1386 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1566 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1599 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.001 OSF 2 0.54034 0.01011 -0.009 FVAR 2 3 0.65494 0.00881 -0.017 FVAR 3 Mean shift/esd = 0.003 Maximum = 0.024 for U23 C131_b Max. shift = 0.001 A for C128_b Max. dU = 0.000 for C131_b Least-squares cycle 5 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 5 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 0.0630 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1386 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1564 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1601 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.001 OSF 2 0.54027 0.01011 -0.006 FVAR 2 3 0.65486 0.00881 -0.010 FVAR 3 Mean shift/esd = 0.002 Maximum = -0.013 for U23 O103_b Max. shift = 0.001 A for C127_b Max. dU = 0.000 for C119_b Least-squares cycle 6 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 6 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 0.0630 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1385 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1563 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1601 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.001 OSF 2 0.54022 0.01011 -0.005 FVAR 2 3 0.65480 0.00881 -0.006 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.011 for x C119_b Max. shift = 0.001 A for H12R_b Max. dU = 0.000 for C119_b Least-squares cycle 7 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 7 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 0.0629 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1385 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1563 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.003 OSF 2 0.54018 0.01011 -0.004 FVAR 2 3 0.65477 0.00881 -0.004 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.009 for z C19_a Max. shift = 0.000 A for H12S_b Max. dU = 0.000 for C119_b Least-squares cycle 8 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 8 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 0.0629 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1385 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1562 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.001 OSF 2 0.54014 0.01011 -0.004 FVAR 2 3 0.65474 0.00881 -0.003 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.009 for x C119_b Max. shift = 0.000 A for C119_b Max. dU = 0.000 for C119_b Least-squares cycle 9 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 9 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 0.0629 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1385 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1562 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.54011 0.01011 -0.003 FVAR 2 3 0.65473 0.00881 -0.002 FVAR 3 Mean shift/esd = 0.001 Maximum = -0.007 for z C19_a Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 10 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 10 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 0.0629 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1385 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1562 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.54008 0.01011 -0.003 FVAR 2 3 0.65471 0.00881 -0.001 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.006 for x C119_b Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 11 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 11 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 0.0629 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1562 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.54005 0.01011 -0.002 FVAR 2 3 0.65470 0.00882 -0.001 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.006 for z C19_a Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 12 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 12 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 0.0629 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.001 OSF 2 0.54003 0.01011 -0.002 FVAR 2 3 0.65470 0.00882 -0.001 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.005 for x C119_b Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 13 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 13 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 0.0629 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.001 OSF 2 0.54002 0.01011 -0.002 FVAR 2 3 0.65469 0.00882 -0.001 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.004 for z C19_a Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 14 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 14 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.54000 0.01011 -0.001 FVAR 2 3 0.65469 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.003 for x C119_b Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 15 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 15 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.001 OSF 2 0.53999 0.01011 -0.001 FVAR 2 3 0.65468 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.003 for z C19_a Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 16 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 16 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.001 OSF 2 0.53998 0.01011 -0.001 FVAR 2 3 0.65468 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.002 for z C19_a Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 17 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 17 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1309 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53997 0.01011 -0.001 FVAR 2 3 0.65468 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.002 for z C19_a Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 18 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 18 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53997 0.01011 -0.001 FVAR 2 3 0.65468 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.002 for x C119_b Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 19 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 19 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 -0.001 OSF 2 0.53996 0.01011 0.000 FVAR 2 3 0.65468 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.001 for z C19_a Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 20 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 20 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53996 0.01011 0.000 FVAR 2 3 0.65468 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.001 for x C119_b Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 21 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 21 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53995 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.001 for z C19_a Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 22 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 22 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 22 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53995 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.001 for z C19_a Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 23 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 23 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 23 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1602 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53995 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = -0.001 for x C119_b Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 24 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 24 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 24 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53994 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 25 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 25 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 25 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53994 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 26 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 26 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 26 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53994 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 27 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 27 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 27 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 27 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.001 OSF 2 0.53994 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 28 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 28 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 28 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 28 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.001 OSF 2 0.53994 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 29 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 29 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 29 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 29 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53994 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 30 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 30 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 30 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 30 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53994 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C119_b Max. dU = 0.000 for C19_a Least-squares cycle 31 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 31 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 31 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 31 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53993 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C119_b Max. dU = 0.000 for C123_b Least-squares cycle 32 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 32 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 32 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 32 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53993 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 33 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 33 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 33 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 33 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53993 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C121_b Max. dU = 0.000 for O102_b Least-squares cycle 34 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 34 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 34 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 34 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.001 OSF 2 0.53993 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for O102_b Max. dU = 0.000 for P2_a Least-squares cycle 35 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 35 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 35 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 35 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53993 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C19_a Max. dU = 0.000 for C119_b Least-squares cycle 36 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 36 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 36 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 36 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53993 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C125_b Max. dU = 0.000 for P3_a Least-squares cycle 37 Maximum vector length = 511 Memory required = 13228 / 1074664 wR2 = 0.1370 before cycle 37 for 8906 data and 750 / 750 parameters Disagreeable restraints before cycle 37 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 37 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17403 0.00028 0.000 OSF 2 0.53993 0.01011 0.000 FVAR 2 3 0.65467 0.00882 0.000 FVAR 3 Mean shift/esd = 0.000 Maximum = 0.001 for y Er1 Max. shift = 0.000 A for C121_b Max. dU = 0.000 for P2_a Largest correlation matrix elements -0.920 z O103_b / z O3_a -0.839 z P102_b / z P2_a -0.782 U11 P103_b / x P3_a -0.892 y P102_b / y P2_a 0.828 y C118_b / y C117_b -0.782 x O102_b / U11 O2_a -0.859 z O102_b / z O2_a 0.818 z C135_b / z C134_b -0.780 z P102_b / U33 P2_a -0.858 x P102_b / x P2_a -0.810 x O102_b / x O2_a 0.763 x P102_b / x C121_b 0.858 x P103_b / U11 P3_a -0.805 y O102_b / y O2_a 0.762 y P102_b / y O102_b -0.854 z P103_b / z P3_a 0.798 y P103_b / U12 P3_a 0.761 U11 O102_b / x O2_a -0.844 y P103_b / y P3_a 0.786 U33 P102_b / z P2_a 0.753 y C18_a / y C17_a -0.841 x O103_b / x O3_a -0.786 y O103_b / y O3_a -0.752 z O102_b / U33 O2_a Idealized hydrogen atom generation before cycle 38 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.5280 1.0992 0.2806 23 0.990 0.000 C1 C2 P1 H1B 0.5487 1.1617 0.2520 23 0.990 0.000 C1 C2 P1 H2 0.3777 1.0946 0.2646 13 1.000 0.000 C2 C4 C3 C1 H3A 0.3300 1.2050 0.2288 33 0.980 0.000 C3 C2 H3A H3B 0.3877 1.1308 0.2126 33 0.980 0.000 C3 C2 H3A H3C 0.4301 1.2238 0.2204 33 0.980 0.000 C3 C2 H3A H4A 0.4417 1.2631 0.2791 33 0.980 0.000 C4 C2 H4A H4B 0.4168 1.1891 0.3038 33 0.980 0.000 C4 C2 H4A H4C 0.3422 1.2330 0.2830 33 0.980 0.000 C4 C2 H4A H5A 0.6372 0.9775 0.2728 23 0.990 0.000 C5 C6 P1 H5B 0.6354 0.9077 0.2453 23 0.990 0.000 C5 C6 P1 H6 0.7229 1.0046 0.2142 13 1.000 0.000 C6 C7 C5 C8 H7A 0.6792 1.1315 0.2438 33 0.980 0.000 C7 C6 H7A H7B 0.7802 1.1267 0.2345 33 0.980 0.000 C7 C6 H7A H7C 0.7503 1.1017 0.2689 33 0.980 0.000 C7 C6 H7A H8A 0.8490 0.9573 0.2370 33 0.980 0.000 C8 C6 H8A H8B 0.7794 0.8913 0.2517 33 0.980 0.000 C8 C6 H8A H8C 0.8130 0.9734 0.2713 33 0.980 0.000 C8 C6 H8A H9A 0.4000 0.9595 0.2314 23 0.990 0.000 C9 C10 P1 H9B 0.4719 0.8844 0.2309 23 0.990 0.000 C9 C10 P1 H10 0.4381 0.9643 0.2887 13 1.000 0.000 C10 C12 C9 C11 H11A 0.4714 0.8222 0.3078 33 0.980 0.000 C11 C10 H11A H11B 0.5482 0.8528 0.2851 33 0.980 0.000 C11 C10 H11A H11C 0.4763 0.7848 0.2732 33 0.980 0.000 C11 C10 H11A H12A 0.3272 0.8344 0.2633 33 0.980 0.000 C12 C10 H12A H12B 0.2981 0.9319 0.2718 33 0.980 0.000 C12 C10 H12A H12C 0.3253 0.8653 0.2987 33 0.980 0.000 C12 C10 H12A H13A 0.6693 1.3165 0.1162 23 0.990 0.000 C13_a C14_a P2_a H13B 0.7036 1.2348 0.0968 23 0.990 0.000 C13_a C14_a P2_a H14 0.5601 1.1957 0.0847 13 1.000 0.000 C14_a C16_a C13_a C15_a H15A 0.5403 1.2987 0.0449 33 0.980 0.000 C15_a C14_a H15A_a H15B 0.6427 1.2812 0.0492 33 0.980 0.000 C15_a C14_a H15A_a H15C 0.5998 1.3685 0.0627 33 0.980 0.000 C15_a C14_a H15A_a H16A 0.5002 1.3481 0.1129 33 0.980 0.000 C16_a C14_a H16A_a H16B 0.4726 1.2498 0.1208 33 0.980 0.000 C16_a C14_a H16A_a H16C 0.4451 1.2923 0.0884 33 0.980 0.000 C16_a C14_a H16A_a H17A 0.5334 1.2482 0.1707 23 0.990 0.000 C17_a C18_a P2_a H17B 0.6044 1.2153 0.1950 23 0.990 0.000 C17_a C18_a P2_a H18 0.6392 1.3769 0.1634 13 1.000 0.000 C18_a C19_a C20_a C17_a H19A 0.4977 1.3950 0.1843 33 0.980 0.000 C19_a C18_a H19A_a H19B 0.5650 1.4475 0.2057 33 0.980 0.000 C19_a C18_a H19A_a H19C 0.5288 1.3544 0.2167 33 0.980 0.000 C19_a C18_a H19A_a H20A 0.7182 1.4088 0.2075 33 0.980 0.000 C20_a C18_a H20A_a H20B 0.7394 1.3076 0.2022 33 0.980 0.000 C20_a C18_a H20A_a H20C 0.6686 1.3361 0.2275 33 0.980 0.000 C20_a C18_a H20A_a H21A 0.7905 1.2316 0.1580 23 0.990 0.000 C21_a C22_a P2_a H21B 0.7579 1.1537 0.1793 23 0.990 0.000 C21_a C22_a P2_a H22 0.8117 1.0504 0.1456 13 1.000 0.000 C22_a C24_a C21_a C23_a H23A 0.9665 1.0941 0.1459 33 0.980 0.000 C23_a C22_a H23A_a H23B 0.9238 1.1204 0.1784 33 0.980 0.000 C23_a C22_a H23A_a H23C 0.9391 1.1933 0.1524 33 0.980 0.000 C23_a C22_a H23A_a H24A 0.7901 1.1335 0.0981 33 0.980 0.000 C24_a C22_a H24A_a H24B 0.8808 1.0820 0.1008 33 0.980 0.000 C24_a C22_a H24A_a H24C 0.8774 1.1849 0.1072 33 0.980 0.000 C24_a C22_a H24A_a H11D 0.7025 1.3237 0.1223 23 0.990 0.000 C113_b C114_b P102_b H11E 0.7025 1.2396 0.1003 23 0.990 0.000 C113_b C114_b P102_b H114 0.5367 1.2896 0.1229 13 1.000 0.000 C114_b C116_b C113_b C115_b H11F 0.4872 1.2240 0.0783 33 0.980 0.000 C115_b C114_b H11F_b H11G 0.5712 1.1668 0.0870 33 0.980 0.000 C115_b C114_b H11F_b H11H 0.5774 1.2393 0.0604 33 0.980 0.000 C115_b C114_b H11F_b H11I 0.6063 1.3883 0.0742 33 0.980 0.000 C116_b C114_b H11I_b H11J 0.5935 1.4244 0.1087 33 0.980 0.000 C116_b C114_b H11I_b H11K 0.5103 1.3965 0.0885 33 0.980 0.000 C116_b C114_b H11I_b H11L 0.5470 1.2388 0.1796 23 0.990 0.000 C117_b C118_b P102_b H11M 0.6308 1.2325 0.2015 23 0.990 0.000 C117_b C118_b P102_b H118 0.5831 1.3809 0.1643 13 1.000 0.000 C118_b C119_b C120_b C117_b H11N 0.5062 1.3846 0.2087 33 0.980 0.000 C119_b C118_b H11N_b H11O 0.5863 1.4490 0.2153 33 0.980 0.000 C119_b C118_b H11N_b H11P 0.5872 1.3519 0.2291 33 0.980 0.000 C119_b C118_b H11N_b H12D 0.7110 1.4440 0.1939 33 0.980 0.000 C120_b C118_b H12D_b H12E 0.7268 1.3969 0.1612 33 0.980 0.000 C120_b C118_b H12D_b H12F 0.7449 1.3451 0.1928 33 0.980 0.000 C120_b C118_b H12D_b H12G 0.8058 1.2461 0.1641 23 0.990 0.000 C121_b C122_b P102_b H12H 0.7812 1.1591 0.1824 23 0.990 0.000 C121_b C122_b P102_b H122 0.8797 1.1765 0.1293 13 1.000 0.000 C122_b C124_b C121_b C123_b H12I 0.8658 1.0527 0.1795 33 0.980 0.000 C123_b C122_b H12I_b H12J 0.9500 1.1086 0.1699 33 0.980 0.000 C123_b C122_b H12I_b H12K 0.9221 1.0254 0.1498 33 0.980 0.000 C123_b C122_b H12I_b H12L 0.7908 1.0172 0.1313 33 0.980 0.000 C124_b C122_b H12L_b H12M 0.8524 1.0546 0.1044 33 0.980 0.000 C124_b C122_b H12L_b H12N 0.7560 1.0930 0.1090 33 0.980 0.000 C124_b C122_b H12L_b H25A 0.2018 0.8345 0.1716 23 0.990 0.000 C25_a C26_a P3_a H25B 0.2637 0.8476 0.2007 23 0.990 0.000 C25_a C26_a P3_a H26 0.1725 0.9727 0.1677 13 1.000 0.000 C26_a C28_a C25_a C27_a H27A 0.1315 0.9470 0.2307 33 0.980 0.000 C27_a C26_a H27A_a H27B 0.0946 0.8823 0.2047 33 0.980 0.000 C27_a C26_a H27A_a H27C 0.0707 0.9840 0.2035 33 0.980 0.000 C27_a C26_a H27A_a H28A 0.2034 1.0678 0.2129 33 0.980 0.000 C28_a C26_a H28A_a H28B 0.2341 1.0803 0.1778 33 0.980 0.000 C28_a C26_a H28A_a H28C 0.2976 1.0340 0.2022 33 0.980 0.000 C28_a C26_a H28A_a H29A 0.2829 0.9485 0.1138 23 0.990 0.000 C29_a C30_a P3_a H29B 0.3646 0.8914 0.1031 23 0.990 0.000 C29_a C30_a P3_a H30 0.2258 0.7850 0.1178 13 1.000 0.000 C30_a C31_a C32_a C29_a H31A 0.1372 0.8955 0.1025 33 0.980 0.000 C31_a C30_a H31A_a H31B 0.1349 0.8217 0.0763 33 0.980 0.000 C31_a C30_a H31A_a H31C 0.1910 0.9087 0.0711 33 0.980 0.000 C31_a C30_a H31A_a H32A 0.2551 0.7162 0.0719 33 0.980 0.000 C32_a C30_a H32A_a H32B 0.3472 0.7407 0.0872 33 0.980 0.000 C32_a C30_a H32A_a H32C 0.3094 0.7981 0.0592 33 0.980 0.000 C32_a C30_a H32A_a H33A 0.3356 0.7241 0.1483 23 0.990 0.000 C33_a C34_a P3_a H33B 0.4291 0.7616 0.1398 23 0.990 0.000 C33_a C34_a P3_a H34 0.4417 0.7703 0.1956 13 1.000 0.000 C34_a C36_a C33_a C35_a H35A 0.3330 0.6223 0.1983 33 0.980 0.000 C35_a C34_a H35A_a H35B 0.3008 0.7188 0.2069 33 0.980 0.000 C35_a C34_a H35A_a H35C 0.3770 0.6736 0.2266 33 0.980 0.000 C35_a C34_a H35A_a H36A 0.4795 0.6014 0.1799 33 0.980 0.000 C36_a C34_a H36A_a H36B 0.5207 0.6623 0.2063 33 0.980 0.000 C36_a C34_a H36A_a H36C 0.5417 0.6812 0.1706 33 0.980 0.000 C36_a C34_a H36A_a H12O 0.1959 0.8279 0.1881 23 0.990 0.000 C125_b C126_b P103_b H12P 0.2658 0.8808 0.2084 23 0.990 0.000 C125_b C126_b P103_b H126 0.1234 0.9407 0.1754 13 1.000 0.000 C126_b C128_b C125_b C127_b H12Q 0.1554 0.9522 0.2332 33 0.980 0.000 C127_b C126_b H12Q_b H12R 0.0793 1.0045 0.2159 33 0.980 0.000 C127_b C126_b H12Q_b H12S 0.1710 1.0511 0.2226 33 0.980 0.000 C127_b C126_b H12Q_b H12T 0.2646 1.0214 0.1583 33 0.980 0.000 C128_b C126_b H12T_b H12U 0.2011 1.0881 0.1758 33 0.980 0.000 C128_b C126_b H12T_b H12V 0.1658 1.0330 0.1469 33 0.980 0.000 C128_b C126_b H12T_b H12W 0.2434 0.9885 0.1291 23 0.990 0.000 C129_b C130_b P103_b H12$ 0.2972 0.9272 0.1060 23 0.990 0.000 C129_b C130_b P103_b H130 0.1447 0.8495 0.1322 13 1.000 0.000 C130_b C131_b C132_b C129_b H13C 0.0930 0.9868 0.1204 33 0.980 0.000 C131_b C130_b H13C_b H13D 0.0556 0.9201 0.0951 33 0.980 0.000 C131_b C130_b H13C_b H13E 0.1359 0.9826 0.0866 33 0.980 0.000 C131_b C130_b H13C_b H13F 0.1957 0.8478 0.0686 33 0.980 0.000 C132_b C130_b H13F_b H13G 0.1362 0.7772 0.0859 33 0.980 0.000 C132_b C130_b H13F_b H13H 0.2389 0.7815 0.0928 33 0.980 0.000 C132_b C130_b H13F_b H13I 0.2696 0.7359 0.1457 23 0.990 0.000 C133_b C134_b P103_b H13J 0.3499 0.7644 0.1246 23 0.990 0.000 C133_b C134_b P103_b H134 0.4454 0.7344 0.1613 13 1.000 0.000 C134_b C136_b C133_b C135_b H13K 0.3385 0.6705 0.2083 33 0.980 0.000 C135_b C134_b H13K_b H13L 0.3478 0.7741 0.2047 33 0.980 0.000 C135_b C134_b H13K_b H13M 0.4327 0.7153 0.2105 33 0.980 0.000 C135_b C134_b H13K_b H13N 0.4022 0.5816 0.1767 33 0.980 0.000 C136_b C134_b H13N_b H13O 0.4625 0.6111 0.1483 33 0.980 0.000 C136_b C134_b H13N_b H13P 0.3603 0.5948 0.1431 33 0.980 0.000 C136_b C134_b H13N_b 2009src1246 in P4(1)2(1)2 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Er1 0.53355 0.99207 0.15175 1.00000 0.08299 0.04891 0.03379 0.00059 0.00699 0.00727 0.05523 0.00073 0.00003 0.00003 0.00001 0.00000 0.00041 0.00032 0.00021 0.00019 0.00023 0.00024 0.00017 C1 0.51122 1.11278 0.25898 1.00000 0.09026 0.05050 0.03762 -0.00185 -0.00536 -0.00328 0.05946 0.01462 0.00064 0.00053 0.00019 0.00000 0.00860 0.00616 0.00538 0.00427 0.00568 0.00597 0.00287 H1A 0.52797 1.09921 0.28060 1.00000 0.07135 0.00000 0.00000 H1B 0.54866 1.16175 0.25204 1.00000 0.07135 0.00000 0.00000 C2 0.41612 1.14533 0.25928 1.00000 0.06392 0.06218 0.05752 -0.01412 0.00404 -0.00066 0.06121 0.01671 0.00064 0.00064 0.00021 0.00000 0.00758 0.00747 0.00658 0.00565 0.00571 0.00565 0.00297 H2 0.37773 1.09462 0.26457 1.00000 0.07345 0.00000 0.00000 C3 0.38851 1.17929 0.22740 1.00000 0.08764 0.11648 0.06793 -0.02122 -0.00054 0.03579 0.09068 0.02036 0.00076 0.00079 0.00021 0.00000 0.00985 0.01077 0.00776 0.00735 0.00679 0.00803 0.00411 H3A 0.33002 1.20502 0.22879 1.00000 0.13603 0.00000 0.00000 H3B 0.38773 1.13080 0.21258 1.00000 0.13603 0.00000 0.00000 H3C 0.43012 1.22379 0.22041 1.00000 0.13603 0.00000 0.00000 C4 0.40310 1.21341 0.28333 1.00000 0.07657 0.08953 0.06552 -0.03777 0.00916 0.00043 0.07721 0.01679 0.00070 0.00072 0.00022 0.00000 0.00872 0.00948 0.00732 0.00679 0.00637 0.00684 0.00366 H4A 0.44170 1.26308 0.27910 1.00000 0.11581 0.00000 0.00000 H4B 0.41682 1.18907 0.30375 1.00000 0.11581 0.00000 0.00000 H4C 0.34216 1.23305 0.28301 1.00000 0.11581 0.00000 0.00000 C5 0.63673 0.97107 0.24995 1.00000 0.06856 0.06572 0.04337 -0.00131 0.01134 0.00387 0.05922 0.01613 0.00054 0.00063 0.00019 0.00000 0.00715 0.00753 0.00583 0.00557 0.00496 0.00596 0.00290 H5A 0.63716 0.97752 0.27276 1.00000 0.07106 0.00000 0.00000 H5B 0.63540 0.90772 0.24535 1.00000 0.07106 0.00000 0.00000 C6 0.72272 1.00833 0.23733 1.00000 0.07236 0.14416 0.10956 -0.04202 -0.02259 0.03648 0.10870 0.02179 0.00070 0.00092 0.00029 0.00000 0.00873 0.01235 0.00960 0.00978 0.00729 0.00921 0.00448 H6 0.72287 1.00462 0.21420 1.00000 0.13043 0.00000 0.00000 C7 0.73407 1.09966 0.24692 1.00000 0.09274 0.22012 0.11922 -0.06352 0.01037 -0.03907 0.14403 0.02186 0.00086 0.00102 0.00032 0.00000 0.01219 0.01956 0.01228 0.01236 0.00960 0.01197 0.00665 H7A 0.67919 1.13147 0.24383 1.00000 0.21604 0.00000 0.00000 H7B 0.78024 1.12674 0.23446 1.00000 0.21604 0.00000 0.00000 H7C 0.75035 1.10173 0.26886 1.00000 0.21604 0.00000 0.00000 C8 0.79785 0.95249 0.25051 1.00000 0.07701 0.20224 0.24687 0.06702 -0.00408 0.01524 0.17537 0.03033 0.00084 0.00108 0.00038 0.00000 0.01079 0.01883 0.01924 0.01590 0.01203 0.01220 0.00756 H8A 0.84898 0.95734 0.23695 1.00000 0.26306 0.00000 0.00000 H8B 0.77936 0.89128 0.25166 1.00000 0.26306 0.00000 0.00000 H8C 0.81297 0.97336 0.27129 1.00000 0.26306 0.00000 0.00000 C9 0.45373 0.93835 0.24177 1.00000 0.08060 0.07367 0.03912 0.00300 0.01015 -0.00356 0.06446 0.01490 0.00060 0.00059 0.00018 0.00000 0.00785 0.00739 0.00522 0.00475 0.00512 0.00610 0.00287 H9A 0.40004 0.95947 0.23140 1.00000 0.07736 0.00000 0.00000 H9B 0.47193 0.88439 0.23090 1.00000 0.07736 0.00000 0.00000 C10 0.42894 0.91288 0.27479 1.00000 0.09395 0.06310 0.05733 -0.00400 0.02295 -0.00243 0.07146 0.01824 0.00072 0.00069 0.00021 0.00000 0.00927 0.00795 0.00659 0.00552 0.00604 0.00678 0.00335 H10 0.43806 0.96430 0.28870 1.00000 0.08575 0.00000 0.00000 C11 0.48653 0.83610 0.28626 1.00000 0.11726 0.10702 0.05403 0.01838 0.00830 -0.02185 0.09277 0.02018 0.00080 0.00074 0.00022 0.00000 0.01105 0.00957 0.00711 0.00652 0.00749 0.00917 0.00408 H11A 0.47143 0.82218 0.30776 1.00000 0.13916 0.00000 0.00000 H11B 0.54824 0.85284 0.28509 1.00000 0.13916 0.00000 0.00000 H11C 0.47633 0.78476 0.27319 1.00000 0.13916 0.00000 0.00000 C12 0.33712 0.88366 0.27737 1.00000 0.09466 0.10468 0.06617 0.01437 0.02553 0.01380 0.08850 0.02036 0.00073 0.00083 0.00022 0.00000 0.01067 0.01097 0.00759 0.00685 0.00718 0.00799 0.00389 H12A 0.32720 0.83440 0.26330 1.00000 0.13275 0.00000 0.00000 H12B 0.29807 0.93191 0.27180 1.00000 0.13275 0.00000 0.00000 H12C 0.32527 0.86533 0.29871 1.00000 0.13275 0.00000 0.00000 O1 0.54357 1.04101 0.20151 1.00000 0.06890 0.05717 0.03879 -0.00009 0.00639 -0.00109 0.05495 0.00922 0.00035 0.00036 0.00011 0.00000 0.00427 0.00387 0.00319 0.00275 0.00282 0.00367 0.00171 P1 0.53737 1.01877 0.23549 1.00000 0.06865 0.06721 0.03402 -0.00260 0.00643 0.00117 0.05662 0.00416 0.00016 0.00017 0.00005 0.00000 0.00187 0.00188 0.00115 0.00115 0.00115 0.00158 0.00069 C13_a 0.65524 1.25574 0.11011 0.53993 0.04531 0.05696 0.07645 0.01872 -0.00299 -0.01577 0.05958 0.04370 0.00130 0.00189 0.00052 0.01011 0.01225 0.01367 0.01348 0.01184 0.01074 0.01057 0.00686 H13A_a 0.66931 1.31648 0.11621 0.53993 0.07149 0.01011 0.00000 H13B_a 0.70358 1.23479 0.09681 0.53993 0.07149 0.01011 0.00000 C14_a 0.57186 1.25797 0.09041 0.53993 0.06802 0.08222 0.08866 0.04166 -0.01619 -0.01884 0.07963 0.04235 0.00134 0.00165 0.00048 0.01011 0.01382 0.01719 0.01718 0.01432 0.01383 0.01449 0.00763 H14_a 0.56013 1.19575 0.08470 0.53993 0.09556 0.01011 0.00000 C15_a 0.59044 1.30613 0.05881 0.53993 0.08729 0.17834 0.08643 0.02754 -0.00630 0.01006 0.11735 0.04487 0.00144 0.00184 0.00042 0.01011 0.01808 0.02570 0.01770 0.01734 0.01388 0.01756 0.00964 H15A_a 0.54034 1.29866 0.04493 0.53993 0.17603 0.01011 0.00000 H15B_a 0.64273 1.28118 0.04915 0.53993 0.17603 0.01011 0.00000 H15C_a 0.59981 1.36851 0.06271 0.53993 0.17603 0.01011 0.00000 C16_a 0.49078 1.28966 0.10428 0.53993 0.05275 0.10776 0.08703 0.02532 0.02549 -0.00796 0.08251 0.03747 0.00122 0.00135 0.00042 0.01011 0.01455 0.01635 0.01457 0.01241 0.01235 0.01297 0.00688 H16A_a 0.50024 1.34814 0.11289 0.53993 0.12377 0.01011 0.00000 H16B_a 0.47262 1.24982 0.12084 0.53993 0.12377 0.01011 0.00000 H16C_a 0.44509 1.29229 0.08840 0.53993 0.12377 0.01011 0.00000 C17_a 0.59660 1.24918 0.17563 0.53993 0.05867 0.08668 0.08310 -0.04199 0.00213 0.00140 0.07615 0.04212 0.00165 0.00175 0.00061 0.01011 0.01250 0.01317 0.01361 0.01131 0.01135 0.01135 0.00694 H17A_a 0.53345 1.24824 0.17069 0.53993 0.09138 0.01011 0.00000 H17B_a 0.60445 1.21527 0.19496 0.53993 0.09138 0.01011 0.00000 C18_a 0.62200 1.34504 0.18266 0.53993 0.07576 0.09731 0.11714 -0.04734 0.01005 -0.02161 0.09673 0.04087 0.00167 0.00179 0.00064 0.01011 0.01246 0.01343 0.01298 0.01208 0.01162 0.01172 0.00661 H18_a 0.63918 1.37691 0.16338 0.53993 0.11608 0.01011 0.00000 C19_a 0.54682 1.38932 0.19875 0.53993 0.09925 0.12854 0.18322 -0.13742 -0.08069 0.06060 0.13700 0.04560 0.00169 0.00237 0.00080 0.01011 0.01914 0.01845 0.02520 0.01827 0.01764 0.01590 0.01180 H19A_a 0.49768 1.39497 0.18434 0.53993 0.20550 0.01011 0.00000 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C128_b 0.20441 1.03190 0.16502 0.34533 0.13874 0.15740 0.20263 0.01293 0.05332 0.04146 0.16626 0.10686 0.00339 0.00294 0.00107 0.00882 0.02843 0.03033 0.03294 0.03016 0.02827 0.02747 0.01552 H12T_b 0.26464 1.02141 0.15828 0.34533 0.24938 0.00882 0.00000 H12U_b 0.20113 1.08813 0.17581 0.34533 0.24938 0.00882 0.00000 H12V_b 0.16579 1.03298 0.14692 0.34533 0.24938 0.00882 0.00000 C129_b 0.25650 0.92693 0.12381 0.34533 0.06508 0.11467 0.09631 0.04393 -0.02976 -0.02036 0.09202 0.04296 0.00175 0.00183 0.00066 0.00882 0.01977 0.02080 0.01860 0.01693 0.01718 0.01726 0.00977 H12W_b 0.24338 0.98847 0.12912 0.34533 0.11043 0.00882 0.00000 H12$_b 0.29719 0.92716 0.10599 0.34533 0.11043 0.00882 0.00000 C130_b 0.17027 0.88076 0.11398 0.34533 0.09111 0.09267 0.09140 0.01829 -0.03193 -0.03314 0.09172 0.04194 0.00180 0.00190 0.00070 0.00882 0.01822 0.01839 0.01710 0.01599 0.01613 0.01572 0.00874 H130_b 0.14473 0.84952 0.13220 0.34533 0.11007 0.00882 0.00000 C131_b 0.10850 0.94822 0.10310 0.34533 0.08216 0.13720 0.09448 0.04455 -0.03787 -0.04579 0.10461 0.05398 0.00176 0.00214 0.00080 0.00882 0.02521 0.03198 0.02521 0.02406 0.02080 0.02470 0.01321 H13C_b 0.09305 0.98676 0.12038 0.34533 0.15692 0.00882 0.00000 H13D_b 0.05560 0.92005 0.09511 0.34533 0.15692 0.00882 0.00000 H13E_b 0.13586 0.98261 0.08659 0.34533 0.15692 0.00882 0.00000 C132_b 0.18672 0.81610 0.08802 0.34533 0.10065 0.08569 0.08722 0.02067 -0.03648 -0.02420 0.09119 0.05864 0.00309 0.00226 0.00097 0.00882 0.02639 0.02895 0.02360 0.02404 0.02104 0.02445 0.01314 H13F_b 0.19573 0.84784 0.06856 0.34533 0.13678 0.00882 0.00000 H13G_b 0.13620 0.77721 0.08593 0.34533 0.13678 0.00882 0.00000 H13H_b 0.23887 0.78147 0.09278 0.34533 0.13678 0.00882 0.00000 C133_b 0.32762 0.76445 0.14615 0.34533 0.11313 0.06205 0.16108 0.01840 -0.00014 -0.03202 0.11209 0.05244 0.00239 0.00150 0.00074 0.00882 0.02569 0.01764 0.02363 0.01795 0.02093 0.01977 0.01125 H13I_b 0.26961 0.73588 0.14568 0.34533 0.13450 0.00882 0.00000 H13J_b 0.34992 0.76443 0.12463 0.34533 0.13450 0.00882 0.00000 C134_b 0.38713 0.70679 0.16486 0.34533 0.10948 0.06136 0.13352 0.03561 -0.00037 -0.03473 0.10145 0.06166 0.00249 0.00165 0.00075 0.00882 0.01996 0.01621 0.02115 0.01682 0.01703 0.01722 0.00946 H134_b 0.44545 0.73445 0.16129 0.34533 0.12174 0.00882 0.00000 C135_b 0.37546 0.71767 0.20037 0.34533 0.12379 0.13525 0.18033 0.00817 0.02517 -0.03774 0.14646 0.08105 0.00373 0.00305 0.00075 0.00882 0.03106 0.03244 0.03238 0.03029 0.02875 0.02956 0.01630 H13K_b 0.33846 0.67049 0.20832 0.34533 0.21969 0.00882 0.00000 H13L_b 0.34784 0.77412 0.20471 0.34533 0.21969 0.00882 0.00000 H13M_b 0.43272 0.71529 0.21048 0.34533 0.21969 0.00882 0.00000 C136_b 0.40441 0.61629 0.15767 0.34533 0.05783 0.03590 0.10969 -0.00165 -0.01019 -0.02467 0.06781 0.04726 0.00190 0.00141 0.00071 0.00882 0.02166 0.01811 0.02597 0.01827 0.01894 0.01560 0.01017 H13N_b 0.40216 0.58157 0.17673 0.34533 0.10171 0.00882 0.00000 H13O_b 0.46252 0.61105 0.14833 0.34533 0.10171 0.00882 0.00000 H13P_b 0.36030 0.59483 0.14309 0.34533 0.10171 0.00882 0.00000 O103_b 0.39223 0.92280 0.16432 0.34533 0.07124 0.04857 0.05004 -0.01920 -0.00421 -0.01309 0.05661 0.04616 0.00257 0.00264 0.00117 0.00882 0.01658 0.01352 0.01266 0.01212 0.01274 0.01239 0.00754 P103_b 0.31057 0.87520 0.15687 0.34533 0.04529 0.05894 0.09227 -0.01013 -0.01966 -0.02155 0.06550 0.03600 0.00153 0.00136 0.00052 0.00882 0.01132 0.00814 0.01029 0.00699 0.00753 0.00643 0.00573 N11 0.40083 1.10088 0.12401 1.00000 0.09937 0.06202 0.05220 0.00195 -0.00785 0.03221 0.07119 0.01749 0.00064 0.00061 0.00021 0.00000 0.00807 0.00686 0.00570 0.00505 0.00536 0.00580 0.00284 O11 0.42672 1.11547 0.15193 1.00000 0.09715 0.05975 0.04318 0.00537 0.00318 0.01320 0.06669 0.01363 0.00050 0.00044 0.00015 0.00000 0.00598 0.00478 0.00405 0.00392 0.00433 0.00370 0.00196 O12 0.44196 1.04124 0.10949 1.00000 0.09179 0.05582 0.04038 -0.00533 -0.00331 0.01257 0.06266 0.01106 0.00042 0.00045 0.00013 0.00000 0.00518 0.00444 0.00342 0.00316 0.00324 0.00386 0.00183 O13 0.34383 1.14302 0.11191 1.00000 0.11122 0.09550 0.06223 -0.00448 -0.01713 0.04273 0.08965 0.01443 0.00057 0.00053 0.00015 0.00000 0.00770 0.00711 0.00481 0.00429 0.00464 0.00556 0.00286 N21 0.56746 0.89301 0.09598 1.00000 0.09635 0.06745 0.04360 -0.00733 0.00168 0.02012 0.06913 0.01866 0.00067 0.00069 0.00021 0.00000 0.00749 0.00669 0.00572 0.00599 0.00574 0.00547 0.00242 O21 0.52226 0.86448 0.11834 1.00000 0.09869 0.05956 0.03594 -0.00129 0.00356 0.01341 0.06473 0.01156 0.00050 0.00039 0.00015 0.00000 0.00601 0.00436 0.00389 0.00315 0.00404 0.00425 0.00206 O22 0.60476 0.96726 0.09967 1.00000 0.10208 0.08176 0.03741 0.00116 0.01198 0.01468 0.07375 0.01423 0.00048 0.00056 0.00015 0.00000 0.00571 0.00579 0.00390 0.00447 0.00356 0.00503 0.00217 O23 0.57675 0.85151 0.07180 1.00000 0.11804 0.10101 0.04285 -0.02387 0.01707 0.00895 0.08730 0.01340 0.00053 0.00051 0.00015 0.00000 0.00722 0.00658 0.00429 0.00434 0.00436 0.00500 0.00264 N31 0.65031 0.86533 0.17992 1.00000 0.08080 0.05379 0.03808 -0.00463 -0.00025 0.01196 0.05755 0.01542 0.00068 0.00058 0.00019 0.00000 0.00755 0.00651 0.00505 0.00439 0.00529 0.00550 0.00235 O31 0.56861 0.86257 0.18378 1.00000 0.07242 0.05218 0.05142 0.00578 0.00183 0.00848 0.05867 0.01166 0.00051 0.00040 0.00014 0.00000 0.00548 0.00462 0.00410 0.00330 0.00403 0.00400 0.00200 O32 0.67521 0.92699 0.16093 1.00000 0.08590 0.07090 0.04306 0.00028 0.00210 0.00769 0.06662 0.01196 0.00048 0.00050 0.00014 0.00000 0.00557 0.00575 0.00426 0.00402 0.00375 0.00426 0.00214 O33 0.70176 0.81595 0.19234 1.00000 0.11882 0.07519 0.05634 0.00800 -0.00222 0.04681 0.08345 0.01449 0.00054 0.00051 0.00014 0.00000 0.00753 0.00629 0.00464 0.00408 0.00428 0.00519 0.00265 Final Structure Factor Calculation for 2009src1246 in P4(1)2(1)2 Total number of l.s. parameters = 750 Maximum vector length = 511 Memory required = 12480 / 27090 wR2 = 0.1370 before cycle 38 for 8906 data and 2 / 750 parameters Disagreeable restraints before cycle 38 Observed Target Error Sigma Restraint 0.0628 0.0200 SAME/SADI C2 C4 C26_a C28_a 0.1384 0.0400 SAME/SADI C26_a P3_a C126_b P103_b etc. 0.1561 0.0400 SAME/SADI C9 C12 C33_a C36_a 0.1603 0.0400 SAME/SADI C1 C4 C25_a C28_a 0.1308 0.0400 SAME/SADI C123_b C124_b C135_b C136_b Summary of restraints applied in cycle 38 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 672. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.048 0.000 0.000 rms deviation 0.000 0.000 0.000 0.043 0.000 0.000 0.000 0.000 0.032 0.000 0.000 GooF = S = 1.042; Restrained GooF = 1.026 for 982 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0551 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0637 for 5044 Fo > 4sig(Fo) and 0.1423 for all 8906 data wR2 = 0.1370, GooF = S = 1.042, Restrained GooF = 1.026 for all data Flack x parameter = 0.0492 with esd 0.0161 Expected values are 0 (within 3 esd's) for correct and +1 for inverted absolute structure. Note that this rough estimate ignores correlation with other parameters; if the above value differs significantly from zero, it is ESSENTIAL to test the inverted structure or refine x as a full-matrix parameter using TWIN and BASF Occupancy sum of asymmetric unit = 55.00 for non-hydrogen and 81.00 for hydrogen atoms Principal mean square atomic displacements U 0.0854 0.0475 0.0328 Er1 0.0910 0.0506 0.0367 C1 0.0751 0.0634 0.0452 C2 0.1449 0.0747 0.0525 C3 0.1178 0.0774 0.0364 C4 0.0741 0.0648 0.0388 C5 0.1882 0.0815 0.0564 C6 0.2602 0.0938 0.0780 C7 may be split into 0.7310 1.1114 0.2450 and 0.7371 1.0879 0.2489 0.2953 0.1566 0.0741 C8 0.0837 0.0732 0.0364 C9 0.1054 0.0631 0.0459 C10 0.1349 0.0982 0.0452 C11 0.1267 0.0883 0.0506 C12 0.0703 0.0571 0.0375 O1 0.0700 0.0672 0.0326 P1 0.0905 0.0557 0.0324 C13_a 0.1362 0.0595 0.0432 C14_a 0.1866 0.0923 0.0732 C15_a 0.1257 0.0879 0.0339 C16_a 0.1269 0.0591 0.0425 C17_a 0.1610 0.0762 0.0529 C18_a 0.3385 0.0572 0.0154 C19_a may be split into 0.5401 1.3793 0.2032 and 0.5536 1.3994 0.1944 0.2580 0.1046 0.0568 C20_a 0.1322 0.0804 0.0500 C21_a 0.1753 0.1017 0.0585 C22_a 0.1248 0.0548 0.0097 C23_a 0.2194 0.0904 0.0685 C24_a 0.0818 0.0471 0.0259 O2_a 0.0756 0.0536 0.0461 P2_a 0.0873 0.0566 0.0290 C113_b 0.0983 0.0769 0.0128 C114_b 0.1169 0.0620 0.0402 C115_b 0.1742 0.0816 0.0141 C116_b 0.1416 0.0616 0.0318 C117_b 0.1573 0.0768 0.0514 C118_b 0.2683 0.1157 0.0365 C119_b 0.1723 0.0884 0.0501 C120_b 0.1497 0.0907 0.0682 C121_b 0.1771 0.1027 0.0531 C122_b 0.2635 0.1689 0.0202 C123_b 0.1430 0.0837 0.0478 C124_b 0.0732 0.0601 0.0328 O102_b 0.0771 0.0511 0.0386 P102_b 0.1143 0.0783 0.0650 C25_a 0.1781 0.1349 0.0909 C26_a 0.2615 0.1925 0.0317 C27_a 0.1958 0.1444 0.0999 C28_a 0.1359 0.0991 0.0469 C29_a 0.1457 0.0886 0.0486 C30_a 0.1485 0.1355 0.0420 C31_a 0.2515 0.1196 0.0548 C32_a 0.1598 0.1427 0.0438 C33_a 0.1702 0.1455 0.0674 C34_a 0.1798 0.1427 0.0547 C35_a 0.2704 0.1990 0.1138 C36_a 0.0665 0.0586 0.0390 O3_a 0.0902 0.0633 0.0583 P3_a 0.1666 0.1014 0.0586 C125_b 0.2042 0.1548 0.0921 C126_b 0.2797 0.1695 0.1150 C127_b 0.2452 0.1605 0.0931 C128_b 0.1627 0.0671 0.0463 C129_b 0.1477 0.0737 0.0537 C130_b 0.1959 0.0690 0.0490 C131_b 0.1474 0.0693 0.0568 C132_b 0.1652 0.1268 0.0443 C133_b 0.1535 0.1178 0.0331 C134_b 0.1908 0.1635 0.0850 C135_b 0.1118 0.0723 0.0193 C136_b 0.0782 0.0651 0.0266 O103_b 0.0996 0.0743 0.0226 P103_b 0.1184 0.0545 0.0406 N11 0.1017 0.0568 0.0416 O11 0.0962 0.0531 0.0387 O12 0.1498 0.0670 0.0522 O13 0.1067 0.0603 0.0404 N21 0.1030 0.0557 0.0355 O21 0.1115 0.0746 0.0352 O22 0.1227 0.1090 0.0302 O23 0.0854 0.0507 0.0366 N31 0.0761 0.0548 0.0451 O31 0.0892 0.0677 0.0430 O32 0.1487 0.0605 0.0412 O33 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.021 0.034 0.045 0.055 0.068 0.085 0.107 0.141 0.198 1.000 Number in group 898. 925. 928. 843. 913. 866. 860. 899. 882. 892. GooF 0.983 0.957 0.985 0.998 1.069 1.093 1.135 1.125 1.106 0.958 K 2.829 1.439 1.141 1.078 1.056 0.996 1.002 1.012 1.003 1.016 Resolution(A) 0.84 0.87 0.91 0.95 1.00 1.06 1.14 1.25 1.44 1.80 inf Number in group 925. 869. 897. 893. 870. 907. 867. 905. 878. 895. GooF 0.943 0.939 0.973 1.020 1.034 1.090 1.119 1.099 0.999 1.180 K 1.127 1.101 1.104 1.098 1.038 1.020 1.015 1.007 1.004 1.011 R1 0.433 0.375 0.288 0.224 0.164 0.133 0.091 0.069 0.036 0.027 Recommended weighting scheme: WGHT 0.0504 4.6573 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) 0 4 6 844.86 251.29 6.02 0.029 3.38 2 3 3 1432.54 582.59 5.80 0.044 4.07 -1 2 1 5549.77 10101.26 5.80 0.183 6.76 2 2 7 527.11 140.45 5.36 0.022 4.07 1 2 1 6746.07 10509.34 5.21 0.187 6.76 -3 4 5 524.28 127.12 4.89 0.021 2.89 0 4 4 953.93 502.50 4.79 0.041 3.61 2 2 5 28381.96 22071.28 4.16 0.271 4.59 7 7 23 1294.34 2624.11 4.11 0.093 1.19 2 3 25 2812.61 1726.99 3.94 0.076 1.60 0 1 14 478.56 952.09 3.72 0.056 3.02 1 6 37 12402.80 8549.63 3.70 0.169 1.06 -2 3 3 3064.50 2372.02 3.45 0.089 4.07 10 10 14 2844.34 1429.81 3.36 0.069 1.02 9 9 16 2365.87 3797.05 3.34 0.112 1.10 6 11 15 6850.32 4539.03 3.32 0.123 1.12 1 4 0 8084.23 6560.52 3.30 0.148 3.71 3 4 0 9476.92 11685.56 3.25 0.197 3.06 7 9 27 7705.12 4787.71 3.24 0.126 1.03 -1 2 3 9522.54 11921.82 3.23 0.199 6.18 -4 10 22 5512.36 3900.32 3.21 0.114 1.15 0 7 41 -856.06 1378.35 3.19 0.068 0.95 7 14 11 2557.88 353.93 3.15 0.034 0.95 5 8 0 1572.40 758.95 3.15 0.050 1.62 2 2 27 -285.89 392.23 3.07 0.036 1.53 6 10 7 2707.99 3928.66 3.05 0.114 1.28 0 10 11 10452.37 13212.35 3.04 0.210 1.43 2 17 11 4719.81 537.12 3.03 0.042 0.87 0 11 9 1081.08 59.26 3.00 0.014 1.34 -2 9 34 419.02 1778.15 3.00 0.077 1.01 2 7 30 2871.39 4347.83 2.97 0.120 1.19 -2 14 9 2355.61 611.35 2.95 0.045 1.06 1 3 7 18401.18 15424.54 2.94 0.226 3.81 0 14 9 1437.22 73.41 2.93 0.016 1.07 -1 6 29 8818.02 6859.97 2.93 0.151 1.28 -5 14 15 3069.36 1186.47 2.93 0.063 0.97 5 10 27 2471.49 617.55 2.91 0.045 1.04 4 12 0 -125.51 928.57 2.89 0.056 1.21 2 10 35 4726.34 2164.53 2.89 0.085 0.95 3 10 22 2634.27 4081.56 2.89 0.116 1.17 0 8 34 16259.14 12230.00 2.88 0.202 1.06 0 15 12 2339.60 1.74 2.88 0.002 0.98 2 2 13 22158.57 18637.16 2.86 0.249 2.83 -7 12 5 6216.30 4383.02 2.84 0.121 1.09 0 4 24 13449.45 16163.69 2.84 0.232 1.63 1 3 13 906.82 1253.94 2.83 0.065 2.74 9 11 19 2121.32 87.13 2.83 0.017 0.97 -1 13 17 1443.09 3536.98 2.83 0.108 1.07 0 3 17 2221.55 1620.47 2.82 0.073 2.27 0 12 11 3819.62 2144.63 2.80 0.084 1.21 Bond lengths and angles Er1 - Distance Angles O2_a 2.1516 (0.0217) O3_a 2.2204 (0.0233) 147.85 (1.00) O1 2.2804 (0.0049) 86.42 (0.70) 85.56 (0.63) O102_b 2.3941 (0.0283) 8.80 (1.50) 151.36 (1.05) 80.17 (0.82) O32 2.4190 (0.0072) 84.30 (0.83) 125.91 (0.59) 85.45 (0.20) 77.74 (0.88) O12 2.4207 (0.0056) 82.15 (0.77) 79.55 (0.58) 130.30 (0.20) 90.93 (0.86) 140.41 (0.21) O21 2.4340 (0.0060) 122.46 (0.72) 78.20 (0.66) 145.75 (0.20) 125.94 (0.83) 80.23 (0.24) 76.22 (0.22) O103_b 2.4695 (0.0398) 150.11 (1.33) 4.30 (1.74) 89.59 (1.11) 154.56 (1.38) 124.91 (1.02) 77.99 (0.99) 73.95 (1.16) O31 2.4759 (0.0061) 132.48 (0.81) 74.28 (0.59) 73.87 (0.19) 124.14 (0.87) 52.01 (0.24) 142.69 (0.23) 72.78 (0.20) O11 2.4983 (0.0062) 74.64 (0.81) 73.25 (0.62) 78.04 (0.21) 79.54 (0.87) 153.84 (0.27) 52.29 (0.21) 124.20 (0.24) O22 2.5270 (0.0064) 70.59 (0.73) 124.76 (0.65) 149.15 (0.23) 74.44 (0.83) 72.38 (0.22) 68.04 (0.23) 51.89 (0.24) N11 2.8870 (0.0089) 78.46 (0.82) 73.52 (0.60) 104.39 (0.23) 86.10 (0.88) 159.45 (0.26) 25.91 (0.20) 99.62 (0.25) Er1 - O2_a O3_a O1 O102_b O32 O12 O21 C1 - Distance Angles C2 1.5386 (0.0109) P1 1.8055 (0.0077) 118.21 (0.64) H1A 0.9900 107.76 107.76 H1B 0.9900 107.76 107.76 107.12 C1 - C2 P1 H1A C2 - Distance Angles C4 1.4842 (0.0105) C3 1.5309 (0.0110) 110.69 (0.84) C1 1.5386 (0.0109) 111.13 (0.78) 111.31 (0.77) H2 1.0000 107.85 107.85 107.85 C2 - C4 C3 C1 C3 - Distance Angles C2 1.5309 (0.0110) H3A 0.9800 109.47 H3B 0.9800 109.47 109.47 H3C 0.9800 109.47 109.47 109.47 C3 - C2 H3A H3B C4 - Distance Angles C2 1.4842 (0.0105) H4A 0.9800 109.47 H4B 0.9800 109.47 109.47 H4C 0.9800 109.47 109.47 109.47 C4 - C2 H4A H4B C5 - Distance Angles C6 1.5343 (0.0124) P1 1.7988 (0.0080) 116.82 (0.69) H5A 0.9900 108.09 108.09 H5B 0.9900 108.09 108.09 107.29 C5 - C6 P1 H5A C6 - Distance Angles C7 1.4683 (0.0141) C5 1.5343 (0.0123) 110.81 (1.01) C8 1.5416 (0.0137) 109.61 (1.13) 107.63 (1.03) H6 1.0000 109.59 109.59 109.59 C6 - C7 C5 C8 C7 - Distance Angles C6 1.4683 (0.0141) H7A 0.9800 109.47 H7B 0.9800 109.47 109.47 H7C 0.9800 109.47 109.47 109.47 C7 - C6 H7A H7B C8 - Distance Angles C6 1.5416 (0.0137) H8A 0.9800 109.47 H8B 0.9800 109.47 109.47 H8C 0.9800 109.47 109.47 109.47 C8 - C6 H8A H8B C9 - Distance Angles C10 1.5257 (0.0102) P1 1.7966 (0.0079) 119.56 (0.64) H9A 0.9900 107.43 107.43 H9B 0.9900 107.43 107.43 106.96 C9 - C10 P1 H9A C10 - Distance Angles C12 1.4791 (0.0125) C9 1.5257 (0.0102) 112.57 (0.85) C11 1.5503 (0.0116) 106.68 (0.89) 110.54 (0.80) H10 1.0000 108.99 108.99 108.99 C10 - C12 C9 C11 C11 - Distance Angles C10 1.5503 (0.0116) H11A 0.9800 109.47 H11B 0.9800 109.47 109.47 H11C 0.9800 109.47 109.47 109.47 C11 - C10 H11A H11B C12 - Distance Angles C10 1.4791 (0.0125) H12A 0.9800 109.47 H12B 0.9800 109.47 109.47 H12C 0.9800 109.47 109.47 109.47 C12 - C10 H12A H12B O1 - Distance Angles P1 1.5087 (0.0052) Er1 2.2804 (0.0049) 146.88 (0.35) O1 - P1 P1 - Distance Angles O1 1.5087 (0.0052) C9 1.7966 (0.0079) 110.25 (0.35) C5 1.7988 (0.0081) 112.07 (0.36) 105.79 (0.44) C1 1.8055 (0.0077) 112.35 (0.38) 107.65 (0.43) 108.42 (0.42) P1 - O1 C9 C5 C13_a - Distance Angles C14_a 1.5341 (0.0162) P2_a 1.7894 (0.0122) 117.60 (1.30) H13A_a 0.9900 107.90 107.90 H13B_a 0.9900 107.90 107.90 107.20 C13_a - C14_a P2_a H13A_a C14_a - Distance Angles C16_a 1.4608 (0.0176) C13_a 1.5341 (0.0162) 119.14 (1.93) C15_a 1.5764 (0.0173) 110.65 (1.58) 109.88 (1.50) H14_a 1.0000 105.35 105.35 105.35 C14_a - C16_a C13_a C15_a C15_a - Distance Angles C14_a 1.5764 (0.0172) H15A_a 0.9800 109.47 H15B_a 0.9800 109.47 109.47 H15C_a 0.9800 109.47 109.47 109.47 C15_a - C14_a H15A_a H15B_a C16_a - Distance Angles C14_a 1.4608 (0.0177) H16A_a 0.9800 109.47 H16B_a 0.9800 109.47 109.47 H16C_a 0.9800 109.47 109.47 109.47 C16_a - C14_a H16A_a H16B_a C17_a - Distance Angles C18_a 1.5479 (0.0156) P2_a 1.8422 (0.0125) 119.13 (1.39) H17A_a 0.9900 107.54 107.54 H17B_a 0.9900 107.54 107.54 107.01 C17_a - C18_a P2_a H17A_a C18_a - Distance Angles C19_a 1.5055 (0.0171) C20_a 1.5216 (0.0185) 101.94 (1.59) C17_a 1.5479 (0.0156) 108.98 (1.64) 111.22 (1.91) H18_a 1.0000 111.43 111.44 111.43 C18_a - C19_a C20_a C17_a C19_a - Distance Angles C18_a 1.5055 (0.0171) H19A_a 0.9800 109.47 H19B_a 0.9800 109.47 109.47 H19C_a 0.9800 109.47 109.47 109.47 C19_a - C18_a H19A_a H19B_a C20_a - Distance Angles C18_a 1.5216 (0.0184) H20A_a 0.9800 109.47 H20B_a 0.9800 109.47 109.47 H20C_a 0.9800 109.47 109.47 109.47 C20_a - C18_a H20A_a H20B_a C21_a - Distance Angles C22_a 1.5130 (0.0155) P2_a 1.7755 (0.0131) 125.11 (1.35) H21A_a 0.9900 106.05 106.05 H21B_a 0.9900 106.05 106.05 106.30 C21_a - C22_a P2_a H21A_a C22_a - Distance Angles C24_a 1.4689 (0.0183) C21_a 1.5130 (0.0154) 115.55 (1.92) C23_a 1.6035 (0.0170) 99.38 (1.68) 109.41 (1.57) H22_a 1.0000 110.65 110.65 110.65 C22_a - C24_a C21_a C23_a C23_a - Distance Angles C22_a 1.6035 (0.0171) H23A_a 0.9800 109.47 H23B_a 0.9800 109.47 109.47 H23C_a 0.9800 109.47 109.47 109.47 C23_a - C22_a H23A_a H23B_a C24_a - Distance Angles C22_a 1.4689 (0.0183) H24A_a 0.9800 109.47 H24B_a 0.9800 109.47 109.47 H24C_a 0.9800 109.47 109.47 109.47 C24_a - C22_a H24A_a H24B_a O2_a - Distance Angles P2_a 1.4908 (0.0114) Er1 2.1516 (0.0216) 155.92 (1.49) O2_a - P2_a P2_a - Distance Angles O2_a 1.4908 (0.0114) C21_a 1.7755 (0.0131) 111.36 (1.16) C13_a 1.7894 (0.0122) 111.17 (1.12) 109.59 (1.09) C17_a 1.8422 (0.0125) 108.17 (1.11) 106.75 (1.07) 109.68 (1.07) P2_a - O2_a C21_a C13_a C113_b - Distance Angles C114_b 1.5499 (0.0168) P102_b 1.7930 (0.0133) 114.07 (1.46) H11D_b 0.9900 108.74 108.74 H11E_b 0.9900 108.74 108.74 107.64 C113_b - C114_b P102_b H11D_b C114_b - Distance Angles C116_b 1.4535 (0.0170) C113_b 1.5499 (0.0168) 114.45 (1.70) C115_b 1.5692 (0.0172) 112.12 (1.68) 107.49 (1.85) H114_b 1.0000 107.49 107.49 107.49 C114_b - C116_b C113_b C115_b C115_b - Distance Angles C114_b 1.5692 (0.0172) H11F_b 0.9800 109.47 H11G_b 0.9800 109.47 109.47 H11H_b 0.9800 109.47 109.47 109.47 C115_b - C114_b H11F_b H11G_b C116_b - Distance Angles C114_b 1.4535 (0.0170) H11I_b 0.9800 109.47 H11J_b 0.9800 109.47 109.47 H11K_b 0.9800 109.47 109.47 109.47 C116_b - C114_b H11I_b H11J_b C117_b - Distance Angles C118_b 1.5459 (0.0165) P102_b 1.8266 (0.0132) 117.97 (1.50) H11L_b 0.9900 107.81 107.81 H11M_b 0.9900 107.81 107.81 107.15 C117_b - C118_b P102_b H11L_b C118_b - Distance Angles C119_b 1.4924 (0.0183) C120_b 1.5116 (0.0179) 109.11 (1.88) C117_b 1.5459 (0.0165) 109.68 (1.95) 111.57 (1.83) H118_b 1.0000 108.81 108.81 108.81 C118_b - C119_b C120_b C117_b C119_b - Distance Angles C118_b 1.4924 (0.0183) H11N_b 0.9800 109.47 H11O_b 0.9800 109.47 109.47 H11P_b 0.9800 109.47 109.47 109.47 C119_b - C118_b H11N_b H11O_b C120_b - Distance Angles C118_b 1.5116 (0.0180) H12D_b 0.9800 109.47 H12E_b 0.9800 109.47 109.47 H12F_b 0.9800 109.47 109.47 109.47 C120_b - C118_b H12D_b H12E_b C121_b - Distance Angles C122_b 1.5160 (0.0161) P102_b 1.7825 (0.0139) 119.22 (1.47) H12G_b 0.9900 107.51 107.51 H12H_b 0.9900 107.51 107.51 107.00 C121_b - C122_b P102_b H12G_b C122_b - Distance Angles C124_b 1.4563 (0.0183) C121_b 1.5160 (0.0161) 120.79 (2.03) C123_b 1.5801 (0.0180) 99.50 (1.87) 108.57 (1.83) H122_b 1.0000 109.07 109.08 109.07 C122_b - C124_b C121_b C123_b C123_b - Distance Angles C122_b 1.5801 (0.0180) H12I_b 0.9800 109.47 H12J_b 0.9800 109.47 109.47 H12K_b 0.9800 109.47 109.47 109.47 C123_b - C122_b H12I_b H12J_b C124_b - Distance Angles C122_b 1.4563 (0.0184) H12L_b 0.9800 109.47 H12M_b 0.9800 109.47 109.47 H12N_b 0.9800 109.47 109.47 109.47 C124_b - C122_b H12L_b H12M_b O102_b - Distance Angles P102_b 1.4792 (0.0126) Er1 2.3941 (0.0281) 156.99 (1.93) O102_b - P102_b P102_b - Distance Angles O102_b 1.4792 (0.0126) C121_b 1.7825 (0.0140) 109.52 (1.32) C113_b 1.7930 (0.0133) 113.01 (1.35) 105.90 (1.22) C117_b 1.8266 (0.0132) 110.29 (1.30) 109.58 (1.25) 108.41 (1.15) P102_b - O102_b C121_b C113_b C25_a - Distance Angles C26_a 1.5155 (0.0154) P3_a 1.7868 (0.0124) 121.05 (1.28) H25A_a 0.9900 107.06 107.06 H25B_a 0.9900 107.06 107.06 106.78 C25_a - C26_a P3_a H25A_a C26_a - Distance Angles C28_a 1.4214 (0.0172) C25_a 1.5155 (0.0154) 129.23 (1.97) C27_a 1.5835 (0.0165) 109.91 (1.66) 110.27 (1.61) H26_a 1.0000 100.81 100.81 100.81 C26_a - C28_a C25_a C27_a C27_a - Distance Angles C26_a 1.5835 (0.0165) H27A_a 0.9800 109.47 H27B_a 0.9800 109.47 109.47 H27C_a 0.9800 109.47 109.47 109.47 C27_a - C26_a H27A_a H27B_a C28_a - Distance Angles C26_a 1.4214 (0.0172) H28A_a 0.9800 109.47 H28B_a 0.9800 109.47 109.47 H28C_a 0.9800 109.47 109.47 109.47 C28_a - C26_a H28A_a H28B_a C29_a - Distance Angles C30_a 1.5357 (0.0148) P3_a 1.8279 (0.0121) 116.34 (1.14) H29A_a 0.9900 108.20 108.20 H29B_a 0.9900 108.20 108.20 107.35 C29_a - C30_a P3_a H29A_a C30_a - Distance Angles C31_a 1.4788 (0.0174) C32_a 1.5119 (0.0170) 111.06 (1.44) C29_a 1.5357 (0.0148) 111.65 (1.49) 112.35 (1.47) H30_a 1.0000 107.15 107.15 107.15 C30_a - C31_a C32_a C29_a C31_a - Distance Angles C30_a 1.4788 (0.0174) H31A_a 0.9800 109.47 H31B_a 0.9800 109.47 109.47 H31C_a 0.9800 109.47 109.47 109.47 C31_a - C30_a H31A_a H31B_a C32_a - Distance Angles C30_a 1.5119 (0.0169) H32A_a 0.9800 109.47 H32B_a 0.9800 109.47 109.47 H32C_a 0.9800 109.47 109.47 109.47 C32_a - C30_a H32A_a H32B_a C33_a - Distance Angles C34_a 1.4808 (0.0162) P3_a 1.7957 (0.0131) 124.25 (1.48) H33A_a 0.9900 106.26 106.26 H33B_a 0.9900 106.26 106.26 106.40 C33_a - C34_a P3_a H33A_a C34_a - Distance Angles C36_a 1.4654 (0.0166) C33_a 1.4808 (0.0162) 128.68 (2.05) C35_a 1.5577 (0.0165) 106.10 (1.50) 114.12 (1.67) H34_a 1.0000 101.07 101.07 101.07 C34_a - C36_a C33_a C35_a C35_a - Distance Angles C34_a 1.5577 (0.0165) H35A_a 0.9800 109.47 H35B_a 0.9800 109.47 109.47 H35C_a 0.9800 109.47 109.47 109.47 C35_a - C34_a H35A_a H35B_a C36_a - Distance Angles C34_a 1.4654 (0.0166) H36A_a 0.9800 109.47 H36B_a 0.9800 109.47 109.47 H36C_a 0.9800 109.47 109.47 109.47 C36_a - C34_a H36A_a H36B_a O3_a - Distance Angles P3_a 1.4887 (0.0106) Er1 2.2204 (0.0232) 140.87 (1.61) O3_a - P3_a P3_a - Distance Angles O3_a 1.4887 (0.0107) C25_a 1.7868 (0.0124) 110.86 (0.98) C33_a 1.7957 (0.0131) 111.58 (1.06) 108.60 (0.97) C29_a 1.8279 (0.0121) 110.09 (0.96) 111.98 (1.00) 103.53 (0.91) P3_a - O3_a C25_a C33_a C125_b - Distance Angles C126_b 1.5405 (0.0178) P103_b 1.8015 (0.0149) 109.87 (1.48) H12O_b 0.9900 109.69 109.69 H12P_b 0.9900 109.69 109.69 108.18 C125_b - C126_b P103_b H12O_b C126_b - Distance Angles C128_b 1.4383 (0.0182) C125_b 1.5405 (0.0178) 119.46 (2.21) C127_b 1.5467 (0.0189) 114.14 (2.43) 112.92 (2.32) H126_b 1.0000 102.40 102.40 102.40 C126_b - C128_b C125_b C127_b C127_b - Distance Angles C126_b 1.5467 (0.0189) H12Q_b 0.9800 109.47 H12R_b 0.9800 109.47 109.47 H12S_b 0.9800 109.47 109.47 109.47 C127_b - C126_b H12Q_b H12R_b C128_b - Distance Angles C126_b 1.4383 (0.0181) H12T_b 0.9800 109.47 H12U_b 0.9800 109.47 109.47 H12V_b 0.9800 109.47 109.47 109.47 C128_b - C126_b H12T_b H12U_b C129_b - Distance Angles C130_b 1.5562 (0.0174) P103_b 1.8298 (0.0145) 113.57 (1.57) H12W_b 0.9900 108.85 108.85 H12$_b 0.9900 108.85 108.85 107.70 C129_b - C130_b P103_b H12W_b C130_b - Distance Angles C131_b 1.4767 (0.0191) C132_b 1.5162 (0.0196) 109.12 (1.94) C129_b 1.5562 (0.0173) 108.20 (1.86) 110.93 (2.13) H130_b 1.0000 109.52 109.52 109.52 C130_b - C131_b C132_b C129_b C131_b - Distance Angles C130_b 1.4767 (0.0191) H13C_b 0.9800 109.47 H13D_b 0.9800 109.47 109.47 H13E_b 0.9800 109.47 109.47 109.47 C131_b - C130_b H13C_b H13D_b C132_b - Distance Angles C130_b 1.5162 (0.0196) H13F_b 0.9800 109.47 H13G_b 0.9800 109.47 109.47 H13H_b 0.9800 109.47 109.47 109.47 C132_b - C130_b H13F_b H13G_b C133_b - Distance Angles C134_b 1.5036 (0.0179) P103_b 1.7765 (0.0148) 120.62 (1.69) H13I_b 0.9900 107.17 107.17 H13J_b 0.9900 107.17 107.17 106.83 C133_b - C134_b P103_b H13I_b C134_b - Distance Angles C136_b 1.4439 (0.0177) C133_b 1.5036 (0.0179) 123.97 (2.25) C135_b 1.5520 (0.0179) 109.65 (2.06) 113.43 (2.07) H134_b 1.0000 102.09 102.09 102.09 C134_b - C136_b C133_b C135_b C135_b - Distance Angles C134_b 1.5520 (0.0179) H13K_b 0.9800 109.47 H13L_b 0.9800 109.47 109.47 H13M_b 0.9800 109.47 109.47 109.47 C135_b - C134_b H13K_b H13L_b C136_b - Distance Angles C134_b 1.4439 (0.0177) H13N_b 0.9800 109.47 H13O_b 0.9800 109.47 109.47 H13P_b 0.9800 109.47 109.47 109.47 C136_b - C134_b H13N_b H13O_b O103_b - Distance Angles P103_b 1.4822 (0.0139) Er1 2.4695 (0.0397) 154.42 (2.82) O103_b - P103_b P103_b - Distance Angles O103_b 1.4822 (0.0140) C133_b 1.7765 (0.0148) 113.69 (1.61) C125_b 1.8015 (0.0148) 111.37 (1.62) 109.46 (1.41) C129_b 1.8298 (0.0145) 109.76 (1.59) 106.04 (1.30) 106.11 (1.33) P103_b - O103_b C133_b C125_b N11 - Distance Angles O13 1.2041 (0.0091) O12 1.2739 (0.0091) 121.91 (0.89) O11 1.2883 (0.0093) 122.39 (0.87) 115.63 (0.79) Er1 2.8870 (0.0089) 177.15 (0.86) 56.15 (0.42) 59.70 (0.44) N11 - O13 O12 O11 O11 - Distance Angles N11 1.2883 (0.0093) Er1 2.4983 (0.0062) 93.86 (0.51) O11 - N11 O12 - Distance Angles N11 1.2739 (0.0091) Er1 2.4207 (0.0056) 97.94 (0.52) O12 - N11 O13 - Distance Angles N11 1.2041 (0.0091) O13 - N21 - Distance Angles O23 1.2301 (0.0093) O21 1.2653 (0.0104) 122.17 (1.07) O22 1.2819 (0.0115) 120.79 (1.02) 117.03 (0.85) Er1 2.8923 (0.0091) 176.21 (0.74) 56.48 (0.46) 60.75 (0.47) N21 - O23 O21 O22 O21 - Distance Angles N21 1.2653 (0.0104) Er1 2.4340 (0.0060) 97.84 (0.59) O21 - N21 O22 - Distance Angles N21 1.2819 (0.0115) Er1 2.5270 (0.0063) 92.97 (0.59) O22 - N21 O23 - Distance Angles N21 1.2301 (0.0093) O23 - N31 - Distance Angles O33 1.2161 (0.0094) O31 1.2622 (0.0097) 124.24 (0.98) O32 1.3071 (0.0099) 122.44 (1.02) 113.32 (0.83) Er1 2.9047 (0.0094) 176.52 (0.78) 57.87 (0.45) 55.56 (0.48) N31 - O33 O31 O32 O31 - Distance Angles N31 1.2622 (0.0097) Er1 2.4759 (0.0061) 96.56 (0.56) O31 - N31 O32 - Distance Angles N31 1.3071 (0.0099) Er1 2.4190 (0.0072) 97.97 (0.60) O32 - N31 O33 - Distance Angles N31 1.2161 (0.0094) O33 - FMAP and GRID set by program FMAP 2 3 24 GRID -0.595 -2 -2 0.595 2 2 R1 = 0.1150 for 5115 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.62 at 0.9753 0.4940 0.1203 [ 0.96 A from ER1 ] Deepest hole -0.60 at 0.0203 0.4760 0.1087 [ 0.97 A from ER1 ] Mean = 0.00, Rms deviation from mean = 0.09 e/A^3, Highest memory used = 11169 / 29097 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.5247 0.9940 0.1297 1.00000 0.05 0.62 0.96 ER1 1.70 O12 1.83 O22 2.04 O21 Q2 1 0.5027 1.0266 0.2966 1.00000 0.05 0.61 1.37 H1A 1.42 H10 2.10 C1 2.28 C10 Q3 1 0.4579 0.5421 0.2500 0.50000 0.05 0.59 2.57 H35C 2.80 H36B 2.85 H11O 2.91 H19B Q4 1 0.5298 1.0599 0.1523 1.00000 0.05 0.57 1.04 ER1 1.50 O2 1.77 O102 1.79 O11 Q5 1 0.5355 0.9946 0.1727 1.00000 0.05 0.56 0.91 ER1 1.44 O1 2.14 O31 2.19 O3 Shortest distances between peaks (including symmetry equivalents) 4 5 1.33 1 4 1.40 1 5 1.86 Time profile in seconds ----------------------- 0.16: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.02: Generate connectivity array 0.02: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.02: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.03: Analyse other restraints etc. 15.76: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.02: OSF, H-atoms from difference map 0.16: Set up l.s. refinement 0.03: Generate idealized H-atoms 174.41: Structure factors and derivatives 213.72: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 1.95: Apply other restraints 30.63: Solve l.s. equations 0.00: Generate HTAB table 0.22: Other dependent quantities, CIF, tables 0.19: Analysis of variance 0.11: Merge reflections for Fourier and .fcf 0.20: Fourier summations 0.19: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2009src1246 finished at 09:50:25 Total CPU time: 437.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++