+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - DOS/WIN95/NT VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + S92 started at 11:54:32 on 29-May-2001 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 01src497 in P2/c CELL 0.71073 24.7998 16.6806 24.9057 90 107.161 90 ZERR 8 0.0005 0.0003 0.0005 0 0.003 0 LATT 1 SYMM -X, Y, 1/2-Z SFAC C H N O UNIT 432 480 32 48 V = 9844.19 F(000) = 3680.0 Mu = 0.08 mm-1 Cell Wt = 6888.48 Rho = 1.162 SHEL 7 0.84 SIZE 0.1 0.05 0.03 TEMP -153 ACTA EQIV $1 -x, y, -z+1/2 EQIV $2 -x, -y+1, -z EQIV $3 -x, -y+1, -z EQIV $4 -x, y, -z+1/2 HTAB N1 N8_$1 HTAB N3 N6_$2 HTAB N5 N4_$3 HTAB N7 N2_$4 HTAB FMAP 2 PLAN 20 BOND L.S. 4 WGHT 0.0894 0.0000 FVAR 0.10107 MOLE 1 N1 3 -0.304651 0.231890 0.008610 11.00000 0.03301 0.02155 = 0.02537 0.00043 0.00989 0.00050 AFIX 43 H1 2 -0.319644 0.259349 0.030790 11.00000 -1.20000 AFIX 0 N2 3 -0.309244 0.130748 0.068039 11.00000 0.03680 0.03104 = 0.02638 0.00672 0.00812 -0.00278 N3 3 -0.154955 0.227603 -0.089112 11.00000 0.02848 0.02114 = 0.02240 0.00265 0.00869 -0.00173 AFIX 43 H3 2 -0.148757 0.256281 -0.116355 11.00000 -1.20000 AFIX 0 N4 3 -0.185031 0.128428 -0.155014 11.00000 0.02323 0.02636 = 0.03297 -0.00568 0.00786 -0.00038 O1 4 -0.352211 0.601822 -0.031673 11.00000 0.03088 0.02426 = 0.04696 0.00051 0.01596 0.00261 O2 4 -0.208899 0.585445 0.033760 11.00000 0.03733 0.02702 = 0.02430 -0.00182 0.01187 0.00019 O3 4 -0.119455 0.602792 -0.043283 11.00000 0.03002 0.02331 = 0.06342 0.00420 0.01868 -0.00077 O4 4 -0.258119 0.584415 -0.107427 11.00000 0.04043 0.02537 = 0.02749 0.00412 0.01425 0.00191 O5 4 -0.278609 0.244262 -0.072358 11.00000 0.03351 0.03139 = 0.02720 -0.00321 0.01190 -0.00082 O6 4 -0.154036 0.233682 0.002516 11.00000 0.04625 0.03243 = 0.01916 0.00589 0.00738 -0.00396 C1 1 -0.411061 0.613558 -0.036109 11.00000 0.02916 0.04312 = 0.05369 0.00448 0.01580 0.00507 AFIX 23 H1A 2 -0.420310 0.587167 -0.004327 11.00000 -1.20000 H1B 2 -0.435195 0.590178 -0.071619 11.00000 -1.20000 AFIX 0 C2 1 -0.420973 0.702619 -0.034986 11.00000 0.04157 0.04051 = 0.05131 0.00268 0.01852 0.01432 AFIX 23 H2A 2 -0.461760 0.712524 -0.041477 11.00000 -1.20000 H2B 2 -0.409921 0.728184 -0.066037 11.00000 -1.20000 AFIX 0 C3 1 -0.388371 0.741040 0.019822 11.00000 0.07663 0.05533 = 0.05671 -0.01315 0.00790 0.02165 AFIX 33 H3A 2 -0.396090 0.798751 0.018167 11.00000 -1.50000 H3B 2 -0.347894 0.732158 0.026256 11.00000 -1.50000 H3C 2 -0.399955 0.717166 0.050641 11.00000 -1.50000 AFIX 0 C4 1 -0.223389 0.666594 0.043378 11.00000 0.03667 0.02661 = 0.03231 -0.00122 0.01325 0.00245 AFIX 23 H4A 2 -0.238947 0.667749 0.075690 11.00000 -1.20000 H4B 2 -0.253003 0.686188 0.009898 11.00000 -1.20000 AFIX 0 C5 1 -0.172913 0.721529 0.055161 11.00000 0.04659 0.02724 = 0.04631 -0.00536 0.01829 -0.00392 AFIX 23 H5A 2 -0.155790 0.718197 0.024002 11.00000 -1.20000 H5B 2 -0.144249 0.704562 0.090176 11.00000 -1.20000 AFIX 0 C6 1 -0.190900 0.807688 0.061263 11.00000 0.07355 0.03407 = 0.08158 -0.00802 0.02463 -0.00490 AFIX 33 H6A 2 -0.157922 0.843000 0.068816 11.00000 -1.50000 H6B 2 -0.207333 0.810935 0.092478 11.00000 -1.50000 H6C 2 -0.218999 0.824475 0.026414 11.00000 -1.50000 AFIX 0 C7 1 -0.062016 0.623504 -0.039632 11.00000 0.02825 0.03372 = 0.04462 0.00476 0.01480 0.00082 AFIX 23 H7A 2 -0.054251 0.609936 -0.075336 11.00000 -1.20000 H7B 2 -0.035671 0.592571 -0.009032 11.00000 -1.20000 AFIX 0 C8 1 -0.053318 0.711194 -0.028255 11.00000 0.03191 0.03627 = 0.03919 0.00542 0.01045 -0.00307 AFIX 23 H8A 2 -0.062222 0.724330 0.006956 11.00000 -1.20000 H8B 2 -0.079735 0.741512 -0.059169 11.00000 -1.20000 AFIX 0 C9 1 0.005879 0.737085 -0.022979 11.00000 0.03959 0.04689 = 0.03166 0.00792 0.01047 -0.00437 AFIX 33 H9A 2 0.009513 0.794845 -0.015601 11.00000 -1.50000 H9B 2 0.014673 0.725211 -0.058012 11.00000 -1.50000 H9C 2 0.032167 0.708133 0.008127 11.00000 -1.50000 AFIX 0 C10 1 -0.246199 0.667203 -0.115078 11.00000 0.03778 0.02942 = 0.03051 0.00201 0.01204 -0.00270 AFIX 23 H10A 2 -0.233023 0.672325 -0.148773 11.00000 -1.20000 H10B 2 -0.215365 0.685629 -0.082204 11.00000 -1.20000 AFIX 0 C11 1 -0.297079 0.720223 -0.121932 11.00000 0.03819 0.03398 = 0.04038 0.00842 0.01581 0.00647 AFIX 23 H11A 2 -0.312807 0.711135 -0.090234 11.00000 -1.20000 H11B 2 -0.326485 0.706063 -0.157168 11.00000 -1.20000 AFIX 0 C12 1 -0.281407 0.808231 -0.123594 11.00000 0.05316 0.03536 = 0.06577 0.00370 0.02222 0.00531 AFIX 33 H12A 2 -0.315078 0.841459 -0.128315 11.00000 -1.50000 H12B 2 -0.266143 0.817329 -0.155169 11.00000 -1.50000 H12C 2 -0.252909 0.822560 -0.088369 11.00000 -1.50000 AFIX 0 C13 1 -0.338388 0.520645 -0.032474 11.00000 0.02436 0.02415 = 0.03467 0.00121 0.01099 -0.00220 C14 1 -0.346700 0.482674 -0.083995 11.00000 0.02659 0.03066 = 0.03193 0.00060 0.00954 -0.00342 C15 1 -0.330799 0.402885 -0.083502 11.00000 0.02798 0.02554 = 0.02366 -0.00452 0.00526 -0.00578 AFIX 43 H15 2 -0.335230 0.376021 -0.118172 11.00000 -1.20000 AFIX 0 C16 1 -0.308607 0.361442 -0.033636 11.00000 0.02146 0.02619 = 0.02618 -0.00125 0.00678 -0.00391 C17 1 -0.299043 0.402127 0.017040 11.00000 0.02871 0.02629 = 0.02366 0.00178 0.00841 -0.00421 AFIX 43 H17 2 -0.282449 0.374462 0.051281 11.00000 -1.20000 AFIX 0 C18 1 -0.313253 0.482243 0.018550 11.00000 0.02223 0.03050 = 0.03126 -0.00309 0.01421 -0.00528 C19 1 -0.297661 0.525839 0.074758 11.00000 0.03966 0.03089 = 0.03302 -0.00272 0.01936 -0.00382 AFIX 23 H19A 2 -0.304512 0.584060 0.068613 11.00000 -1.20000 H19B 2 -0.321214 0.505970 0.097851 11.00000 -1.20000 AFIX 0 C20 1 -0.236056 0.510886 0.104795 11.00000 0.04649 0.02414 = 0.02031 -0.00782 0.01173 -0.00463 C21 1 -0.194472 0.536075 0.080505 11.00000 0.03579 0.02132 = 0.02132 -0.00737 0.00520 -0.00063 C22 1 -0.139472 0.506470 0.098403 11.00000 0.03538 0.02506 = 0.02738 -0.01188 0.00336 -0.00165 C23 1 -0.125201 0.456103 0.144823 11.00000 0.04780 0.03110 = 0.03430 -0.01067 -0.00263 0.00598 AFIX 43 H23 2 -0.087722 0.436215 0.158289 11.00000 -1.20000 AFIX 0 C24 1 -0.164419 0.434055 0.172085 11.00000 0.06216 0.03099 = 0.02569 -0.00314 0.00286 -0.00089 AFIX 43 H24 2 -0.153440 0.401282 0.204706 11.00000 -1.20000 AFIX 0 C25 1 -0.219331 0.460160 0.151366 11.00000 0.05599 0.02860 = 0.02537 -0.00684 0.01326 -0.00736 AFIX 43 H25 2 -0.246430 0.443290 0.169145 11.00000 -1.20000 AFIX 0 C26 1 -0.099244 0.523878 0.063951 11.00000 0.02718 0.02956 = 0.04142 -0.00667 0.00137 0.00137 AFIX 23 H26A 2 -0.098247 0.582314 0.057358 11.00000 -1.20000 H26B 2 -0.060679 0.506450 0.085157 11.00000 -1.20000 AFIX 0 C27 1 -0.117868 0.480335 0.007861 11.00000 0.01972 0.02841 = 0.03793 -0.00090 0.01074 -0.00014 C28 1 -0.129492 0.520660 -0.043590 11.00000 0.02313 0.02396 = 0.04600 0.00323 0.01495 0.00220 C29 1 -0.153246 0.482342 -0.094582 11.00000 0.03292 0.02858 = 0.03410 0.00519 0.01839 0.00603 C30 1 -0.162599 0.400282 -0.093688 11.00000 0.03278 0.03044 = 0.02273 -0.00012 0.01303 0.00443 AFIX 43 H30 2 -0.179489 0.373066 -0.128052 11.00000 -1.20000 AFIX 0 C31 1 -0.147840 0.356995 -0.043714 11.00000 0.02670 0.02436 = 0.02174 0.00103 0.00950 0.00176 C32 1 -0.127199 0.398601 0.006403 11.00000 0.02718 0.02915 = 0.02493 0.00229 0.00761 0.00387 AFIX 43 H32 2 -0.119224 0.369963 0.040832 11.00000 -1.20000 AFIX 0 C33 1 -0.171291 0.527400 -0.150565 11.00000 0.05227 0.03418 = 0.04051 0.01207 0.03103 0.01182 AFIX 23 H33A 2 -0.164470 0.585508 -0.143727 11.00000 -1.20000 H33B 2 -0.148458 0.508873 -0.174746 11.00000 -1.20000 AFIX 0 C34 1 -0.233060 0.513175 -0.180086 11.00000 0.05087 0.02677 = 0.02800 0.01041 0.01894 0.01139 C35 1 -0.273939 0.538452 -0.155894 11.00000 0.04504 0.02056 = 0.02191 0.00566 0.01368 0.00603 C36 1 -0.329711 0.512318 -0.175270 11.00000 0.04309 0.02612 = 0.02463 0.00861 0.00560 0.00726 C37 1 -0.345540 0.465034 -0.223810 11.00000 0.05700 0.03522 = 0.02797 0.00202 -0.00175 0.00153 AFIX 43 H37 2 -0.383473 0.447179 -0.238033 11.00000 -1.20000 AFIX 0 C38 1 -0.307019 0.444128 -0.251122 11.00000 0.07704 0.03373 = 0.02670 0.00041 0.01137 0.01365 AFIX 43 H38 2 -0.318803 0.414653 -0.285237 11.00000 -1.20000 AFIX 0 C39 1 -0.250945 0.465966 -0.228996 11.00000 0.07218 0.03248 = 0.03087 0.00988 0.02392 0.01935 AFIX 43 H39 2 -0.224159 0.448838 -0.247086 11.00000 -1.20000 AFIX 0 C40 1 -0.368604 0.526820 -0.139727 11.00000 0.03313 0.03068 = 0.02936 0.00486 0.00124 0.00291 AFIX 23 H40A 2 -0.407029 0.507644 -0.159882 11.00000 -1.20000 H40B 2 -0.370752 0.584991 -0.132745 11.00000 -1.20000 AFIX 0 C41 1 -0.295316 0.274055 -0.035227 11.00000 0.02370 0.02867 = 0.02172 -0.00008 0.00332 -0.00403 C42 1 -0.293499 0.151250 0.022621 11.00000 0.01773 0.03029 = 0.02740 0.00189 0.00139 -0.00217 C43 1 -0.268518 0.098352 -0.005529 11.00000 0.03770 0.03298 = 0.03937 0.00477 0.01603 0.00226 AFIX 43 H43 2 -0.256999 0.115138 -0.036907 11.00000 -1.20000 AFIX 0 C44 1 -0.260906 0.020312 0.013554 11.00000 0.06157 0.03177 = 0.06160 0.00731 0.03081 0.01065 AFIX 43 H44 2 -0.243673 -0.017687 -0.004587 11.00000 -1.20000 AFIX 0 C45 1 -0.278495 -0.002644 0.059381 11.00000 0.05773 0.02741 = 0.05900 0.01434 0.02122 0.00522 AFIX 43 H45 2 -0.274380 -0.056563 0.072230 11.00000 -1.20000 AFIX 0 C46 1 -0.301870 0.053869 0.085689 11.00000 0.03952 0.03025 = 0.03791 0.00623 0.01211 -0.00386 C47 1 -0.321200 0.035172 0.136273 11.00000 0.08566 0.03919 = 0.05156 0.01872 0.02703 -0.00208 AFIX 33 H47A 2 -0.336483 0.083812 0.148385 11.00000 -1.50000 H47B 2 -0.289142 0.015730 0.166868 11.00000 -1.50000 H47C 2 -0.350548 -0.006187 0.126463 11.00000 -1.50000 AFIX 0 C48 1 -0.153101 0.267892 -0.040784 11.00000 0.02135 0.02976 = 0.01962 -0.00022 0.00242 -0.00339 C49 1 -0.165628 0.145673 -0.100187 11.00000 0.02119 0.02773 = 0.03111 -0.00030 0.01195 0.00069 C50 1 -0.155892 0.087800 -0.058166 11.00000 0.03583 0.02932 = 0.03383 0.00702 0.01226 0.00484 AFIX 43 H50 2 -0.141551 0.101424 -0.019521 11.00000 -1.20000 AFIX 0 C51 1 -0.168127 0.009750 -0.075518 11.00000 0.05893 0.02645 = 0.06349 0.01391 0.03587 0.00838 AFIX 43 H51 2 -0.161817 -0.031885 -0.048339 11.00000 -1.20000 AFIX 0 C52 1 -0.189509 -0.008930 -0.132046 11.00000 0.04226 0.03027 = 0.06547 -0.00795 0.02855 -0.00120 AFIX 43 H52 2 -0.198786 -0.062684 -0.143769 11.00000 -1.20000 AFIX 0 C53 1 -0.197017 0.051722 -0.170741 11.00000 0.02730 0.02728 = 0.04994 -0.00717 0.01563 0.00005 C54 1 -0.221454 0.036088 -0.232591 11.00000 0.03429 0.03762 = 0.05725 -0.02365 0.00616 0.00120 AFIX 33 H54A 2 -0.223661 0.086541 -0.253291 11.00000 -1.50000 H54B 2 -0.259363 0.013295 -0.239940 11.00000 -1.50000 H54C 2 -0.197276 -0.001769 -0.244886 11.00000 -1.50000 AFIX 0 MOLE 2 N5 3 0.210299 0.741328 0.243451 11.00000 0.02599 0.03043 = 0.01813 0.00289 0.00563 -0.00195 AFIX 43 H5 2 0.209803 0.772300 0.214705 11.00000 -1.20000 AFIX 0 N6 3 0.123527 0.701887 0.188150 11.00000 0.02520 0.03009 = 0.02436 -0.00137 0.00934 -0.00423 O7 4 0.450297 0.948229 0.123764 11.00000 0.02687 0.03700 = 0.02601 0.00763 0.00440 -0.00027 O8 4 0.437077 0.933082 0.261243 11.00000 0.02978 0.03756 = 0.03119 -0.00027 0.01125 -0.00276 O9 4 0.264778 0.703060 0.330460 11.00000 0.03189 0.05757 = 0.02529 0.00958 0.00576 -0.00141 C55 1 0.424635 0.959565 0.064790 11.00000 0.04859 0.06029 = 0.03477 0.01870 -0.00255 0.00098 AFIX 23 H55A 2 0.385308 0.939558 0.053953 11.00000 -1.20000 H55B 2 0.445687 0.929053 0.043385 11.00000 -1.20000 AFIX 0 C56 1 0.425110 1.047497 0.051207 11.00000 0.05714 0.06321 = 0.05475 0.03123 0.00075 0.00453 AFIX 23 H56A 2 0.405179 1.077419 0.073968 11.00000 -1.20000 H56B 2 0.404086 1.055677 0.011119 11.00000 -1.20000 AFIX 0 C57 1 0.483799 1.081484 0.062220 11.00000 0.06166 0.06408 = 0.07365 0.02744 0.01598 0.00494 AFIX 33 H57A 2 0.481343 1.138817 0.053231 11.00000 -1.50000 H57B 2 0.503308 1.053690 0.038673 11.00000 -1.50000 H57C 2 0.504840 1.074005 0.101905 11.00000 -1.50000 AFIX 0 C58 1 0.437763 1.014243 0.280347 11.00000 0.04360 0.04045 = 0.03958 -0.00080 0.01426 -0.00604 AFIX 23 H58A 2 0.477018 1.034517 0.290969 11.00000 -1.20000 H58B 2 0.424875 1.015304 0.314365 11.00000 -1.20000 AFIX 0 C59 1 0.400944 1.068933 0.236816 11.00000 0.05832 0.04783 = 0.05681 0.00081 -0.00031 -0.00281 AFIX 23 H59A 2 0.361281 1.050508 0.227112 11.00000 -1.20000 H59B 2 0.412954 1.067362 0.202287 11.00000 -1.20000 AFIX 0 C60 1 0.405213 1.155255 0.259374 11.00000 0.10416 0.04969 = 0.08179 0.00305 0.00030 0.00399 AFIX 33 H60A 2 0.381316 1.190526 0.230597 11.00000 -1.50000 H60B 2 0.444482 1.173416 0.268797 11.00000 -1.50000 H60C 2 0.392560 1.156831 0.293104 11.00000 -1.50000 AFIX 0 C61 1 0.455729 0.867557 0.138363 11.00000 0.02926 0.03228 = 0.01644 0.00264 0.00383 0.00017 C62 1 0.504907 0.827071 0.137792 11.00000 0.02728 0.03693 = 0.01474 -0.00292 0.00347 0.00070 C63 1 0.509398 0.746403 0.151054 11.00000 0.02669 0.04057 = 0.02795 -0.00577 0.00608 0.00199 AFIX 43 H63 2 0.542407 0.717970 0.150455 11.00000 -1.20000 AFIX 0 C64 1 0.466810 0.706490 0.165135 11.00000 0.03956 0.02769 = 0.04095 -0.00643 0.01221 -0.00220 AFIX 43 H64 2 0.469564 0.650454 0.172234 11.00000 -1.20000 AFIX 0 C65 1 0.419826 0.748892 0.168859 11.00000 0.03118 0.03594 = 0.02861 -0.00328 0.00947 -0.00735 AFIX 43 H65 2 0.391568 0.722047 0.180778 11.00000 -1.20000 AFIX 0 C66 1 0.413483 0.829588 0.155501 11.00000 0.02559 0.03863 = 0.01464 -0.00414 0.00414 -0.00307 C67 1 0.362755 0.874920 0.162296 11.00000 0.02371 0.04601 = 0.02266 0.00251 0.00311 -0.00135 AFIX 23 H67A 2 0.368495 0.933195 0.158794 11.00000 -1.20000 H67B 2 0.328548 0.858975 0.132076 11.00000 -1.20000 AFIX 0 C68 1 0.354293 0.857484 0.218982 11.00000 0.02119 0.03322 = 0.02360 0.00091 0.00663 0.00410 C69 1 0.393643 0.885867 0.267674 11.00000 0.02089 0.03586 = 0.02689 0.00101 0.00854 0.00032 C70 1 0.393751 0.859743 0.321040 11.00000 0.02479 0.03335 = 0.02342 -0.00543 0.00569 0.00313 C71 1 0.348979 0.812865 0.325013 11.00000 0.02093 0.03829 = 0.02066 -0.00019 0.00665 0.00536 AFIX 43 H71 2 0.347359 0.796555 0.361050 11.00000 -1.20000 AFIX 0 C72 1 0.306228 0.789012 0.277447 11.00000 0.02499 0.03058 = 0.02359 0.00170 0.00733 0.00419 C73 1 0.310848 0.809124 0.224465 11.00000 0.01838 0.03606 = 0.02115 0.00039 0.00121 0.00261 AFIX 43 H73 2 0.283753 0.789293 0.191726 11.00000 -1.20000 AFIX 0 C74 1 0.259082 0.740537 0.286330 11.00000 0.02924 0.03126 = 0.02356 -0.00202 0.00884 0.00125 C75 1 0.160554 0.698573 0.239554 11.00000 0.02781 0.02449 = 0.02464 -0.00135 0.01141 0.00105 C76 1 0.148866 0.659635 0.284137 11.00000 0.02826 0.04483 = 0.02673 0.01064 0.00750 0.00549 AFIX 43 H76 2 0.175635 0.658421 0.320386 11.00000 -1.20000 AFIX 0 C77 1 0.097202 0.622912 0.273968 11.00000 0.03406 0.05246 = 0.04137 0.02442 0.01514 0.00507 AFIX 43 H77 2 0.087624 0.596531 0.303707 11.00000 -1.20000 AFIX 0 C78 1 0.059463 0.624100 0.221275 11.00000 0.02905 0.04682 = 0.04180 0.00843 0.01247 -0.00937 AFIX 43 H78 2 0.024182 0.597435 0.213958 11.00000 -1.20000 AFIX 0 C79 1 0.073518 0.664831 0.178727 11.00000 0.03045 0.03578 = 0.02866 -0.00184 0.00836 -0.00118 C80 1 0.034535 0.668284 0.120240 11.00000 0.03230 0.07156 = 0.03523 -0.00416 0.00670 -0.01696 AFIX 33 H80A 2 0.052051 0.699587 0.096559 11.00000 -1.50000 H80B 2 -0.000980 0.693738 0.120573 11.00000 -1.50000 H80C 2 0.026943 0.613793 0.105195 11.00000 -1.50000 AFIX 0 C81 1 0.554832 0.872107 0.128287 11.00000 0.02775 0.03998 = 0.02419 0.00277 0.00885 0.00255 AFIX 23 H81A 2 0.562648 0.851821 0.093975 11.00000 -1.20000 H81B 2 0.545933 0.929971 0.123125 11.00000 -1.20000 AFIX 0 MOLE 3 N7 3 0.305745 0.266549 0.348649 11.00000 0.02835 0.03270 = 0.02350 0.00191 0.00749 -0.00255 AFIX 43 H7 2 0.301936 0.228745 0.371907 11.00000 -1.20000 AFIX 0 N8 3 0.376762 0.310270 0.423959 11.00000 0.02584 0.03907 = 0.02342 -0.00037 0.00475 0.00144 O10 4 0.013549 0.060661 0.369347 11.00000 0.03419 0.03069 = 0.02116 0.00699 0.01013 0.00236 O11 4 0.070489 0.079349 0.265487 11.00000 0.03078 0.03029 = 0.02592 -0.00530 0.00868 -0.00209 O12 4 0.271023 0.308412 0.257486 11.00000 0.04555 0.05783 = 0.02722 0.00894 0.00455 -0.01590 C82 1 0.020760 0.045427 0.427670 11.00000 0.05806 0.04872 = 0.02430 0.01243 0.01669 0.01254 AFIX 23 H82A 2 -0.014945 0.055947 0.436580 11.00000 -1.20000 H82B 2 0.050326 0.081005 0.451223 11.00000 -1.20000 AFIX 0 C83 1 0.037806 -0.041447 0.439438 11.00000 0.08853 0.05939 = 0.04562 0.02534 0.03421 0.01727 AFIX 23 H83A 2 0.073012 -0.051268 0.429412 11.00000 -1.20000 H83B 2 0.045743 -0.051871 0.480166 11.00000 -1.20000 AFIX 0 C84 1 -0.005903 -0.097605 0.407978 11.00000 0.15413 0.06068 = 0.10320 0.02888 0.06003 -0.01815 AFIX 33 H84A 2 0.007406 -0.152778 0.416635 11.00000 -1.50000 H84B 2 -0.013762 -0.087881 0.367591 11.00000 -1.50000 H84C 2 -0.040462 -0.089559 0.418757 11.00000 -1.50000 AFIX 0 C85 1 0.074309 -0.002946 0.250511 11.00000 0.03805 0.03945 = 0.04843 -0.00739 0.01811 -0.00334 AFIX 23 H85A 2 0.100396 -0.007355 0.227267 11.00000 -1.20000 H85B 2 0.036667 -0.021627 0.227579 11.00000 -1.20000 AFIX 0 C86 1 0.094672 -0.055403 0.300561 11.00000 0.05857 0.06036 = 0.04189 0.00510 0.02244 0.01026 AFIX 23 H86A 2 0.070874 -0.047482 0.325807 11.00000 -1.20000 H86B 2 0.133959 -0.040862 0.321490 11.00000 -1.20000 AFIX 0 C87 1 0.092299 -0.143872 0.282436 11.00000 0.10291 0.03309 = 0.08185 0.00658 0.04591 0.01888 AFIX 33 H87A 2 0.106231 -0.177885 0.315747 11.00000 -1.50000 H87B 2 0.115922 -0.151576 0.257493 11.00000 -1.50000 H87C 2 0.053232 -0.158482 0.262527 11.00000 -1.50000 AFIX 0 C88 1 0.011710 0.142414 0.356699 11.00000 0.03095 0.02575 = 0.01368 -0.00188 0.00722 0.00023 C89 1 -0.040645 0.180814 0.338964 11.00000 0.02318 0.03402 = 0.01286 -0.00147 0.00161 -0.00035 C90 1 -0.041634 0.261387 0.325120 11.00000 0.02864 0.03562 = 0.02498 0.00147 0.00255 0.00481 AFIX 43 H90 2 -0.076757 0.288688 0.312805 11.00000 -1.20000 AFIX 0 C91 1 0.007558 0.302499 0.328949 11.00000 0.03468 0.02427 = 0.04160 0.00216 0.01024 -0.00173 AFIX 43 H91 2 0.006374 0.358014 0.320158 11.00000 -1.20000 AFIX 0 C92 1 0.058568 0.262593 0.345626 11.00000 0.02742 0.03132 = 0.03208 -0.00274 0.01119 -0.00713 AFIX 43 H92 2 0.092259 0.291132 0.347641 11.00000 -1.20000 AFIX 0 C93 1 0.061819 0.182022 0.359481 11.00000 0.02896 0.03168 = 0.01347 -0.00188 0.00580 -0.00038 C94 1 0.118394 0.139179 0.373814 11.00000 0.02543 0.03504 = 0.01918 -0.00246 0.00396 0.00040 AFIX 23 H94A 2 0.143327 0.159952 0.409841 11.00000 -1.20000 H94B 2 0.112734 0.081109 0.378351 11.00000 -1.20000 AFIX 0 C95 1 0.146119 0.151896 0.327851 11.00000 0.02892 0.03035 = 0.01864 0.00002 0.00556 0.00755 C96 1 0.118712 0.123986 0.273712 11.00000 0.02012 0.02474 = 0.02681 -0.00438 0.00558 0.00012 C97 1 0.135217 0.149208 0.227170 11.00000 0.02514 0.02524 = 0.02326 -0.00078 0.00957 0.00633 C98 1 0.183648 0.194361 0.236657 11.00000 0.02926 0.02999 = 0.01731 0.00172 0.00831 0.00311 AFIX 43 H98 2 0.195654 0.210960 0.205531 11.00000 -1.20000 AFIX 0 C99 1 0.215527 0.216358 0.290753 11.00000 0.02117 0.03310 = 0.02067 0.00129 0.00372 0.00460 C100 1 0.194532 0.197028 0.335457 11.00000 0.02446 0.02993 = 0.01748 -0.00263 0.00176 0.00257 AFIX 43 H100 2 0.214127 0.215463 0.372116 11.00000 -1.20000 AFIX 0 C101 1 0.095683 0.136126 0.168119 11.00000 0.03218 0.03526 = 0.01830 -0.00351 0.00964 -0.00017 AFIX 23 H10C 2 0.113822 0.155626 0.140106 11.00000 -1.20000 H10D 2 0.087954 0.078145 0.161605 11.00000 -1.20000 AFIX 0 C102 1 0.266165 0.267997 0.296702 11.00000 0.02989 0.03299 = 0.02665 -0.00285 0.00849 -0.00101 C103 1 0.351722 0.319086 0.368616 11.00000 0.02516 0.03111 = 0.03101 -0.00424 0.00932 -0.00204 C104 1 0.368468 0.375011 0.335290 11.00000 0.02885 0.04723 = 0.03107 0.00282 0.00816 -0.00472 AFIX 43 H104 2 0.350355 0.378675 0.296028 11.00000 -1.20000 AFIX 0 C105 1 0.412978 0.425308 0.362157 11.00000 0.03609 0.04543 = 0.04463 0.00461 0.01119 -0.01053 AFIX 43 H105 2 0.425571 0.465056 0.341307 11.00000 -1.20000 AFIX 0 C106 1 0.438930 0.417415 0.419324 11.00000 0.02810 0.04839 = 0.04175 -0.00217 0.00575 -0.01063 AFIX 43 H106 2 0.469080 0.451976 0.437997 11.00000 -1.20000 AFIX 0 C107 1 0.420442 0.358569 0.448979 11.00000 0.02031 0.05297 = 0.03506 -0.00529 0.00500 -0.00062 C108 1 0.445935 0.347380 0.510867 11.00000 0.02821 0.07197 = 0.03507 -0.00723 0.00342 -0.00713 AFIX 33 H10E 2 0.426938 0.303050 0.523729 11.00000 -1.50000 H10F 2 0.441395 0.396691 0.530483 11.00000 -1.50000 H10G 2 0.486183 0.335064 0.518957 11.00000 -1.50000 HKLF 4 Covalent radii and connectivity table for 01src497 in P2/c C 0.770 H 0.320 N 0.700 O 0.660 N1 - C41 C42 N2 - C42 C46 N3 - C48 C49 N4 - C49 C53 O1 - C13 C1 O2 - C21 C4 O3 - C28 C7 O4 - C35 C10 O5 - C41 O6 - C48 C1 - O1 C2 C2 - C1 C3 C3 - C2 C4 - O2 C5 C5 - C4 C6 C6 - C5 C7 - O3 C8 C8 - C7 C9 C9 - C8 C10 - O4 C11 C11 - C10 C12 C12 - C11 C13 - C14 C18 O1 C14 - C15 C13 C40 C15 - C16 C14 C16 - C15 C17 C41 C17 - C18 C16 C18 - C17 C13 C19 C19 - C20 C18 C20 - C25 C21 C19 C21 - O2 C22 C20 C22 - C23 C21 C26 C23 - C22 C24 C24 - C25 C23 C25 - C24 C20 C26 - C27 C22 C27 - C32 C28 C26 C28 - C29 O3 C27 C29 - C28 C30 C33 C30 - C29 C31 C31 - C32 C30 C48 C32 - C27 C31 C33 - C34 C29 C34 - C35 C39 C33 C35 - O4 C34 C36 C36 - C35 C37 C40 C37 - C38 C36 C38 - C37 C39 C39 - C38 C34 C40 - C36 C14 C41 - O5 N1 C16 C42 - N2 C43 N1 C43 - C44 C42 C44 - C43 C45 C45 - C46 C44 C46 - N2 C45 C47 C47 - C46 C48 - O6 N3 C31 C49 - N4 C50 N3 C50 - C51 C49 C51 - C50 C52 C52 - C53 C51 C53 - N4 C52 C54 C54 - C53 N5 - C74 C75 N6 - C75 C79 O7 - C61 C55 O8 - C69 C58 O9 - C74 C55 - O7 C56 C56 - C55 C57 C57 - C56 C58 - O8 C59 C59 - C58 C60 C60 - C59 C61 - O7 C66 C62 C62 - C63 C61 C81 C63 - C64 C62 C64 - C63 C65 C65 - C66 C64 C66 - C65 C61 C67 C67 - C68 C66 C68 - C73 C69 C67 C69 - O8 C68 C70 C70 - C71 C69 C81_$5 C71 - C70 C72 C72 - C71 C73 C74 C73 - C68 C72 C74 - O9 N5 C72 C75 - N6 C76 N5 C76 - C77 C75 C77 - C78 C76 C78 - C77 C79 C79 - N6 C78 C80 C80 - C79 C81 - C70_$5 C62 N7 - C102 C103 N8 - C103 C107 O10 - C88 C82 O11 - C96 C85 O12 - C102 C82 - O10 C83 C83 - C84 C82 C84 - C83 C85 - O11 C86 C86 - C85 C87 C87 - C86 C88 - C93 O10 C89 C89 - C90 C88 C101_$1 C90 - C91 C89 C91 - C90 C92 C92 - C91 C93 C93 - C92 C88 C94 C94 - C95 C93 C95 - C100 C96 C94 C96 - O11 C95 C97 C97 - C98 C96 C101 C98 - C97 C99 C99 - C98 C100 C102 C100 - C95 C99 C101 - C89_$1 C97 C102 - O12 N7 C99 C103 - N8 C104 N7 C104 - C105 C103 C105 - C106 C104 C106 - C105 C107 C107 - N8 C106 C108 C108 - C107 Operators for generating equivalent atoms: $1 -x, y, -z+1/2 $2 -x, -y+1, -z $3 -x, -y+1, -z $4 -x, y, -z+1/2 $5 -x+1, y, -z+1/2 97906 Reflections read, of which 7938 rejected -29 =< h =< 29, -19 =< k =< 19, -29 =< l =< 28, Max. 2-theta = 50.05 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 4 1 0 216.69 1.50 6 25.76 -4 3 1 32.60 0.11 7 8.02 2 1 2 130.12 0.52 11 22.77 -10 2 2 71.92 1.34 6 6.78 -8 2 2 9.05 0.11 7 2.35 -1 2 2 58.29 0.23 8 8.57 0 2 2 78.85 0.13 7 23.03 -7 4 3 142.95 0.74 8 23.06 -9 5 3 161.12 0.22 8 57.13 -10 5 4 14.50 0.21 8 2.65 -10 5 5 11.34 0.11 8 3.67 -2 0 6 58.66 0.71 8 4.87 1 0 6 43.12 0.23 7 5.39 0 2 6 537.78 0.74 16 52.48 1 1 7 58.72 0.25 14 3.31 0 2 7 71.57 0.24 16 3.33 -2 0 8 16.79 0.20 8 1.59 -1 1 9 238.97 2.32 11 12.15 0 1 9 150.39 0.34 12 14.89 -1 3 9 55.08 0.32 14 2.43 -3 0 10 32.50 0.33 7 3.70 -2 1 10 41.81 0.35 11 2.72 -1 1 10 25.84 0.23 12 1.86 0 1 10 63.89 0.33 12 4.95 1 1 11 113.53 0.44 13 6.98 3 2 11 55.57 0.47 13 2.98 -3 3 11 58.24 0.40 14 2.74 1 4 11 56.48 0.46 12 3.53 -4 0 12 74.51 0.46 8 8.18 3 0 12 64.16 0.61 5 13.46 -5 1 12 52.55 0.43 15 2.67 1 1 12 65.69 0.34 10 6.38 4 1 12 64.71 0.48 13 3.79 -4 3 12 78.74 0.24 14 6.04 0 4 12 127.61 1.30 12 7.02 1 4 12 66.05 0.47 12 4.76 -5 2 13 54.73 0.35 13 3.44 -1 2 13 76.94 0.64 10 5.53 -2 5 13 57.83 0.64 9 6.22 -1 5 13 39.66 0.53 8 4.61 -5 0 14 99.77 0.47 7 13.10 4 0 14 15.70 0.54 5 2.97 -6 1 14 55.47 0.45 13 3.34 -4 1 14 119.56 0.39 10 15.87 2 1 14 98.03 0.62 8 15.35 -5 1 15 49.92 0.56 14 2.85 -7 2 16 33.56 0.43 13 2.23 -3 2 16 47.57 0.60 8 5.22 2 2 16 32.59 0.66 7 4.52 -5 5 16 51.42 0.63 12 3.49 ** etc. ** 55 Inconsistent equivalents 17361 Unique reflections, of which 0 suppressed R(int) = 0.1455 R(sigma) = 0.1239 Friedel opposites merged Maximum memory for data reduction = 10523 / 172782 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 = 392 Memory required = 13932 / 1589179 wR2 = 0.1813 before cycle 1 for 17361 data and 1153 / 1153 parameters GooF = S = 0.989; Restrained GooF = 0.989 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.10155 0.00015 3.203 OSF Mean shift/esd = 0.336 Maximum = 3.203 for OSF Max. shift = 0.006 A for C60 Max. dU = 0.002 for C83 Least-squares cycle 2 Maximum vector length = 392 Memory required = 13932 / 1589179 wR2 = 0.1797 before cycle 2 for 17361 data and 1153 / 1153 parameters GooF = S = 0.985; Restrained GooF = 0.985 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.10160 0.00015 0.374 OSF Mean shift/esd = 0.114 Maximum = 0.621 for U22 C85 Max. shift = 0.002 A for C56 Max. dU = 0.001 for C83 Least-squares cycle 3 Maximum vector length = 392 Memory required = 13932 / 1589179 wR2 = 0.1796 before cycle 3 for 17361 data and 1153 / 1153 parameters GooF = S = 0.984; Restrained GooF = 0.984 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.10161 0.00015 0.062 OSF Mean shift/esd = 0.011 Maximum = 0.119 for x C47 Max. shift = 0.000 A for C47 Max. dU = 0.000 for C3 Least-squares cycle 4 Maximum vector length = 392 Memory required = 13932 / 1589179 wR2 = 0.1796 before cycle 4 for 17361 data and 1153 / 1153 parameters GooF = S = 0.983; Restrained GooF = 0.983 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.10161 0.00015 0.013 OSF Mean shift/esd = 0.003 Maximum = -0.018 for z C85 Max. shift = 0.000 A for C53 Max. dU = 0.000 for C3 Largest correlation matrix elements 0.553 U13 C51 / U33 C51 0.509 U13 C83 / U11 C83 0.503 U13 C52 / U33 C52 0.545 U13 C33 / U11 C33 0.504 U13 C83 / U33 C83 0.500 U13 C87 / U33 C87 0.523 U13 C33 / U33 C33 0.504 U13 C29 / U33 C29 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 -0.3195 0.2593 0.0308 43 0.880 0.000 N1 C41 C42 H3 -0.1491 0.2563 -0.1166 43 0.880 0.000 N3 C48 C49 H1A -0.4201 0.5872 -0.0041 23 0.990 0.000 C1 O1 C2 H1B -0.4350 0.5899 -0.0714 23 0.990 0.000 C1 O1 C2 H2A -0.4619 0.7123 -0.0414 23 0.990 0.000 C2 C1 C3 H2B -0.4103 0.7283 -0.0662 23 0.990 0.000 C2 C1 C3 H3A -0.3959 0.7986 0.0184 33 0.980 0.000 C3 C2 H3A H3B -0.3478 0.7319 0.0262 33 0.980 0.000 C3 C2 H3A H3C -0.3997 0.7169 0.0507 33 0.980 0.000 C3 C2 H3A H4A -0.2388 0.6680 0.0757 23 0.990 0.000 C4 O2 C5 H4B -0.2530 0.6864 0.0099 23 0.990 0.000 C4 O2 C5 H5A -0.1559 0.7185 0.0239 23 0.990 0.000 C5 C4 C6 H5B -0.1442 0.7047 0.0901 23 0.990 0.000 C5 C4 C6 H6A -0.1581 0.8431 0.0689 33 0.980 0.000 C6 C5 H6A H6B -0.2074 0.8106 0.0926 33 0.980 0.000 C6 C5 H6A H6C -0.2192 0.8244 0.0265 33 0.980 0.000 C6 C5 H6A H7A -0.0542 0.6098 -0.0754 23 0.990 0.000 C7 O3 C8 H7B -0.0355 0.5924 -0.0091 23 0.990 0.000 C7 O3 C8 H8A -0.0624 0.7242 0.0069 23 0.990 0.000 C8 C7 C9 H8B -0.0798 0.7415 -0.0592 23 0.990 0.000 C8 C7 C9 H9A 0.0098 0.7947 -0.0155 33 0.980 0.000 C9 C8 H9A H9B 0.0149 0.7250 -0.0579 33 0.980 0.000 C9 C8 H9A H9C 0.0323 0.7079 0.0082 33 0.980 0.000 C9 C8 H9A H10A -0.2332 0.6724 -0.1489 23 0.990 0.000 C10 O4 C11 H10B -0.2153 0.6859 -0.0823 23 0.990 0.000 C10 O4 C11 H11A -0.3127 0.7112 -0.0901 23 0.990 0.000 C11 C10 C12 H11B -0.3264 0.7062 -0.1571 23 0.990 0.000 C11 C10 C12 H12A -0.3150 0.8416 -0.1282 33 0.980 0.000 C12 C11 H12A H12B -0.2660 0.8175 -0.1550 33 0.980 0.000 C12 C11 H12A H12C -0.2528 0.8227 -0.0882 33 0.980 0.000 C12 C11 H12A H15 -0.3351 0.3760 -0.1181 43 0.950 0.000 C15 C16 C14 H17 -0.2824 0.3745 0.0511 43 0.950 0.000 C17 C18 C16 H19A -0.3043 0.5841 0.0687 23 0.990 0.000 C19 C20 C18 H19B -0.3212 0.5060 0.0979 23 0.990 0.000 C19 C20 C18 H23 -0.0877 0.4362 0.1581 43 0.950 0.000 C23 C22 C24 H24 -0.1532 0.4017 0.2048 43 0.950 0.000 C24 C25 C23 H25 -0.2463 0.4434 0.1692 43 0.950 0.000 C25 C24 C20 H26A -0.0981 0.5824 0.0574 23 0.990 0.000 C26 C27 C22 H26B -0.0606 0.5065 0.0852 23 0.990 0.000 C26 C27 C22 H30 -0.1794 0.3730 -0.1280 43 0.950 0.000 C30 C29 C31 H32 -0.1193 0.3701 0.0410 43 0.950 0.000 C32 C27 C31 H33A -0.1645 0.5854 -0.1436 23 0.990 0.000 C33 C34 C29 H33B -0.1485 0.5089 -0.1747 23 0.990 0.000 C33 C34 C29 H37 -0.3834 0.4470 -0.2380 43 0.950 0.000 C37 C38 C36 H38 -0.3187 0.4150 -0.2852 43 0.950 0.000 C38 C37 C39 H39 -0.2242 0.4491 -0.2470 43 0.950 0.000 C39 C38 C34 H40A -0.4070 0.5078 -0.1599 23 0.990 0.000 C40 C36 C14 H40B -0.3707 0.5851 -0.1327 23 0.990 0.000 C40 C36 C14 H43 -0.2570 0.1149 -0.0369 43 0.950 0.000 C43 C44 C42 H44 -0.2436 -0.0175 -0.0045 43 0.950 0.000 C44 C43 C45 H45 -0.2740 -0.0566 0.0724 43 0.950 0.000 C45 C46 C44 H47A -0.3365 0.0835 0.1484 33 0.980 0.000 C47 C46 H47A H47B -0.2891 0.0155 0.1668 33 0.980 0.000 C47 C46 H47A H47C -0.3505 -0.0064 0.1263 33 0.980 0.000 C47 C46 H47A H50 -0.1416 0.1014 -0.0196 43 0.950 0.000 C50 C51 C49 H51 -0.1618 -0.0321 -0.0483 43 0.950 0.000 C51 C50 C52 H52 -0.1988 -0.0627 -0.1438 43 0.950 0.000 C52 C53 C51 H54A -0.2237 0.0863 -0.2534 33 0.980 0.000 C54 C53 H54A H54B -0.2594 0.0131 -0.2400 33 0.980 0.000 C54 C53 H54A H54C -0.1973 -0.0019 -0.2449 33 0.980 0.000 C54 C53 H54A H5 0.2098 0.7721 0.2146 43 0.880 0.000 N5 C74 C75 H55A 0.3852 0.9395 0.0542 23 0.990 0.000 C55 O7 C56 H55B 0.4454 0.9289 0.0434 23 0.990 0.000 C55 O7 C56 H56A 0.4048 1.0773 0.0737 23 0.990 0.000 C56 C55 C57 H56B 0.4040 1.0552 0.0109 23 0.990 0.000 C56 C55 C57 H57A 0.4814 1.1388 0.0533 33 0.980 0.000 C57 C56 H57A H57B 0.5035 1.0537 0.0388 33 0.980 0.000 C57 C56 H57A H57C 0.5049 1.0740 0.1020 33 0.980 0.000 C57 C56 H57A H58A 0.4769 1.0347 0.2909 23 0.990 0.000 C58 O8 C59 H58B 0.4247 1.0155 0.3143 23 0.990 0.000 C58 O8 C59 H59A 0.3613 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O10 0.01355 0.06065 0.36936 1.00000 0.03624 0.02992 0.02108 0.00670 0.01054 0.00205 0.02863 0.00369 0.00008 0.00012 0.00007 0.00000 0.00137 0.00134 0.00111 0.00089 0.00093 0.00101 0.00050 O11 0.07050 0.07942 0.26551 1.00000 0.03179 0.02978 0.02714 -0.00572 0.00991 -0.00168 0.02931 0.00370 0.00008 0.00012 0.00007 0.00000 0.00139 0.00136 0.00112 0.00092 0.00094 0.00105 0.00051 O12 0.27105 0.30843 0.25754 1.00000 0.04473 0.05818 0.02754 0.00929 0.00410 -0.01658 0.04490 0.00396 0.00009 0.00014 0.00008 0.00000 0.00160 0.00170 0.00125 0.00112 0.00107 0.00122 0.00063 C82 0.02066 0.04541 0.42755 1.00000 0.05959 0.04699 0.02444 0.01294 0.01619 0.01297 0.04285 0.00687 0.00015 0.00020 0.00012 0.00000 0.00261 0.00243 0.00186 0.00156 0.00166 0.00189 0.00093 H82A -0.01508 0.05602 0.43639 1.00000 0.05142 0.00000 0.00000 H82B 0.05021 0.08097 0.45113 1.00000 0.05142 0.00000 0.00000 C83 0.03761 -0.04137 0.43945 1.00000 0.09454 0.06261 0.04644 0.02576 0.03663 0.01823 0.06445 0.00897 0.00019 0.00024 0.00015 0.00000 0.00366 0.00313 0.00236 0.00210 0.00233 0.00263 0.00123 H83A 0.07295 -0.05121 0.42967 1.00000 0.07735 0.00000 0.00000 H83B 0.04534 -0.05168 0.48017 1.00000 0.07735 0.00000 0.00000 C84 -0.00580 -0.09759 0.40799 1.00000 0.15531 0.05910 0.10195 0.02634 0.05808 -0.01962 0.10112 0.01002 0.00023 0.00027 0.00019 0.00000 0.00557 0.00348 0.00379 0.00282 0.00368 0.00346 0.00177 H84A 0.00761 -0.15270 0.41672 1.00000 0.15168 0.00000 0.00000 H84B -0.01355 -0.08790 0.36761 1.00000 0.15168 0.00000 0.00000 H84C -0.04045 -0.08969 0.41863 1.00000 0.15168 0.00000 0.00000 C85 0.07432 -0.00294 0.25060 1.00000 0.03921 0.04452 0.04880 -0.00588 0.01923 -0.00311 0.04283 0.00650 0.00014 0.00020 0.00013 0.00000 0.00234 0.00243 0.00215 0.00179 0.00174 0.00178 0.00089 H85A 0.10025 -0.00735 0.22719 1.00000 0.05140 0.00000 0.00000 H85B 0.03664 -0.02169 0.22784 1.00000 0.05140 0.00000 0.00000 C86 0.09492 -0.05528 0.30056 1.00000 0.05959 0.05999 0.04278 0.00679 0.02311 0.01161 0.05240 0.00740 0.00016 0.00022 0.00013 0.00000 0.00279 0.00281 0.00219 0.00189 0.00193 0.00208 0.00104 H86A 0.07135 -0.04725 0.32601 1.00000 0.06288 0.00000 0.00000 H86B 0.13428 -0.04076 0.32125 1.00000 0.06288 0.00000 0.00000 C87 0.09238 -0.14412 0.28246 1.00000 0.10591 0.03477 0.07845 0.00460 0.04620 0.01705 0.06895 0.00828 0.00019 0.00021 0.00016 0.00000 0.00377 0.00256 0.00283 0.00204 0.00258 0.00235 0.00124 H87A 0.10632 -0.17807 0.31580 1.00000 0.10342 0.00000 0.00000 H87B 0.11593 -0.15200 0.25747 1.00000 0.10342 0.00000 0.00000 H87C 0.05327 -0.15865 0.26263 1.00000 0.10342 0.00000 0.00000 C88 0.01166 0.14257 0.35667 1.00000 0.03227 0.02538 0.01344 -0.00111 0.00706 0.00012 0.02363 0.00549 0.00013 0.00018 0.00010 0.00000 0.00208 0.00191 0.00150 0.00126 0.00134 0.00157 0.00071 C89 -0.04066 0.18080 0.33899 1.00000 0.02420 0.03360 0.01220 -0.00090 0.00289 -0.00137 0.02387 0.00533 0.00012 0.00018 0.00010 0.00000 0.00195 0.00203 0.00149 0.00128 0.00128 0.00151 0.00072 C90 -0.04169 0.26132 0.32514 1.00000 0.02863 0.03408 0.02623 0.00217 0.00328 0.00470 0.03069 0.00575 0.00013 0.00019 0.00011 0.00000 0.00208 0.00214 0.00173 0.00143 0.00144 0.00161 0.00078 H90 -0.07680 0.28866 0.31283 1.00000 0.03682 0.00000 0.00000 C91 0.00756 0.30227 0.32900 1.00000 0.03427 0.02483 0.04274 0.00235 0.01050 -0.00155 0.03413 0.00595 0.00014 0.00019 0.00012 0.00000 0.00227 0.00198 0.00197 0.00146 0.00161 0.00167 0.00081 H91 0.00637 0.35777 0.32016 1.00000 0.04096 0.00000 0.00000 C92 0.05865 0.26254 0.34573 1.00000 0.02702 0.03289 0.03067 -0.00298 0.00991 -0.00651 0.02989 0.00572 0.00013 0.00019 0.00011 0.00000 0.00205 0.00213 0.00177 0.00144 0.00146 0.00160 0.00077 H92 0.09233 0.29116 0.34782 1.00000 0.03587 0.00000 0.00000 C93 0.06187 0.18194 0.35951 1.00000 0.02841 0.03172 0.01488 -0.00202 0.00570 0.00019 0.02515 0.00553 0.00013 0.00018 0.00010 0.00000 0.00202 0.00204 0.00153 0.00130 0.00132 0.00156 0.00073 C94 0.11850 0.13915 0.37386 1.00000 0.02648 0.03516 0.01961 -0.00195 0.00464 -0.00019 0.02755 0.00561 0.00012 0.00018 0.00011 0.00000 0.00193 0.00201 0.00159 0.00133 0.00134 0.00152 0.00074 H94A 0.14347 0.16006 0.40983 1.00000 0.03306 0.00000 0.00000 H94B 0.11291 0.08109 0.37850 1.00000 0.03306 0.00000 0.00000 C95 0.14602 0.15182 0.32780 1.00000 0.02824 0.03047 0.01909 -0.00049 0.00602 0.00702 0.02614 0.00571 0.00013 0.00018 0.00011 0.00000 0.00197 0.00195 0.00166 0.00133 0.00137 0.00154 0.00073 C96 0.11869 0.12392 0.27376 1.00000 0.01837 0.02534 0.02690 -0.00435 0.00475 -0.00113 0.02395 0.00544 0.00012 0.00017 0.00011 0.00000 0.00180 0.00187 0.00174 0.00133 0.00135 0.00145 0.00070 C97 0.13517 0.14921 0.22719 1.00000 0.02587 0.02605 0.02203 -0.00129 0.00917 0.00577 0.02420 0.00561 0.00012 0.00017 0.00011 0.00000 0.00194 0.00186 0.00165 0.00131 0.00138 0.00148 0.00071 C98 0.18361 0.19436 0.23675 1.00000 0.02944 0.02998 0.01910 0.00169 0.00924 0.00335 0.02572 0.00556 0.00012 0.00017 0.00011 0.00000 0.00201 0.00196 0.00165 0.00130 0.00140 0.00153 0.00074 H98 0.19568 0.21088 0.20565 1.00000 0.03087 0.00000 0.00000 C99 0.21542 0.21649 0.29081 1.00000 0.02106 0.03200 0.02163 0.00179 0.00412 0.00400 0.02536 0.00556 0.00012 0.00018 0.00011 0.00000 0.00184 0.00196 0.00170 0.00134 0.00137 0.00147 0.00072 C100 0.19452 0.19702 0.33551 1.00000 0.02602 0.03060 0.01954 -0.00107 0.00252 0.00418 0.02629 0.00569 0.00012 0.00017 0.00011 0.00000 0.00199 0.00197 0.00162 0.00131 0.00137 0.00151 0.00074 H100 0.21415 0.21533 0.37220 1.00000 0.03155 0.00000 0.00000 C101 0.09554 0.13612 0.16803 1.00000 0.03154 0.03567 0.01939 -0.00199 0.00930 0.00011 0.02848 0.00546 0.00012 0.00018 0.00011 0.00000 0.00201 0.00204 0.00162 0.00134 0.00138 0.00156 0.00076 H10C 0.11367 0.15557 0.14000 1.00000 0.03417 0.00000 0.00000 H10D 0.08777 0.07814 0.16152 1.00000 0.03417 0.00000 0.00000 C102 0.26606 0.26802 0.29666 1.00000 0.02976 0.03587 0.02712 -0.00225 0.00919 -0.00016 0.03075 0.00597 0.00013 0.00019 0.00013 0.00000 0.00208 0.00214 0.00188 0.00152 0.00156 0.00159 0.00078 C103 0.35160 0.31891 0.36858 1.00000 0.02551 0.03279 0.03087 -0.00381 0.00820 -0.00125 0.02975 0.00584 0.00013 0.00018 0.00012 0.00000 0.00200 0.00205 0.00195 0.00148 0.00153 0.00157 0.00077 C104 0.36849 0.37504 0.33536 1.00000 0.03002 0.04610 0.03107 0.00221 0.00845 -0.00617 0.03585 0.00611 0.00013 0.00019 0.00013 0.00000 0.00211 0.00231 0.00182 0.00158 0.00154 0.00171 0.00083 H104 0.35035 0.37888 0.29611 1.00000 0.04302 0.00000 0.00000 C105 0.41296 0.42509 0.36215 1.00000 0.03730 0.04617 0.04408 0.00469 0.01160 -0.00975 0.04261 0.00642 0.00014 0.00021 0.00013 0.00000 0.00231 0.00245 0.00226 0.00169 0.00177 0.00182 0.00091 H105 0.42570 0.46455 0.34120 1.00000 0.05113 0.00000 0.00000 C106 0.43886 0.41766 0.41942 1.00000 0.02697 0.05093 0.04238 -0.00268 0.00474 -0.01017 0.04127 0.00635 0.00013 0.00021 0.00013 0.00000 0.00212 0.00248 0.00220 0.00173 0.00167 0.00173 0.00089 H106 0.46885 0.45249 0.43807 1.00000 0.04953 0.00000 0.00000 C107 0.42043 0.35879 0.44912 1.00000 0.02073 0.05300 0.03328 -0.00451 0.00560 -0.00065 0.03618 0.00620 0.00013 0.00021 0.00012 0.00000 0.00198 0.00245 0.00195 0.00167 0.00154 0.00172 0.00084 C108 0.44601 0.34735 0.51089 1.00000 0.02806 0.07318 0.03385 -0.00744 0.00312 -0.00675 0.04633 0.00602 0.00014 0.00022 0.00012 0.00000 0.00214 0.00282 0.00203 0.00174 0.00159 0.00188 0.00096 H10E 0.42700 0.30301 0.52372 1.00000 0.06949 0.00000 0.00000 H10F 0.44160 0.39660 0.53063 1.00000 0.06949 0.00000 0.00000 H10G 0.48623 0.33492 0.51885 1.00000 0.06949 0.00000 0.00000 Final Structure Factor Calculation for 01src497 in P2/c Total number of l.s. parameters = 1153 Maximum vector length = 511 Memory required = 12779 / 22995 wR2 = 0.1796 before cycle 5 for 17361 data and 0 / 1153 parameters GooF = S = 0.983; Restrained GooF = 0.983 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0894 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0626 for 9312 Fo > 4sig(Fo) and 0.1401 for all 17361 data wR2 = 0.1796, GooF = S = 0.983, Restrained GooF = 0.983 for all data Occupancy sum of asymmetric unit = 128.00 for non-hydrogen and 120.00 for hydrogen atoms Principal mean square atomic displacements U 0.0343 0.0239 0.0216 N1 0.0411 0.0329 0.0207 N2 0.0301 0.0250 0.0174 N3 0.0355 0.0247 0.0222 N4 0.0473 0.0295 0.0230 O1 0.0372 0.0270 0.0227 O2 0.0638 0.0279 0.0228 O3 0.0411 0.0280 0.0213 O4 0.0347 0.0320 0.0239 O5 0.0507 0.0331 0.0166 O6 0.0589 0.0416 0.0258 C1 0.0588 0.0491 0.0276 C2 0.1075 0.0590 0.0355 C3 0.0383 0.0317 0.0248 C4 0.0525 0.0404 0.0260 C5 0.0825 0.0731 0.0324 C6 0.0486 0.0334 0.0249 C7 0.0444 0.0364 0.0281 C8 0.0527 0.0380 0.0281 C9 0.0401 0.0314 0.0271 C10 0.0475 0.0343 0.0268 C11 0.0692 0.0500 0.0332 C12 0.0352 0.0256 0.0208 C13 0.0327 0.0309 0.0236 C14 0.0327 0.0266 0.0192 C15 0.0287 0.0255 0.0195 C16 0.0325 0.0269 0.0192 C17 0.0363 0.0254 0.0165 C18 0.0461 0.0300 0.0239 C19 0.0469 0.0288 0.0131 C20 0.0395 0.0289 0.0133 C21 0.0450 0.0339 0.0141 C22 0.0711 0.0321 0.0213 C23 0.0682 0.0306 0.0260 C24 0.0602 0.0307 0.0206 C25 0.0540 0.0267 0.0243 C26 0.0374 0.0292 0.0194 C27 0.0482 0.0211 0.0211 C28 0.0423 0.0242 0.0206 C29 0.0371 0.0295 0.0173 C30 0.0276 0.0223 0.0191 C31 0.0320 0.0252 0.0236 C32 0.0689 0.0272 0.0202 C33 0.0548 0.0270 0.0163 C34 0.0473 0.0241 0.0143 C35 0.0459 0.0350 0.0168 C36 0.0675 0.0350 0.0242 C37 0.0868 0.0284 0.0267 C38 0.0802 0.0280 0.0206 C39 0.0436 0.0324 0.0232 C40 0.0340 0.0245 0.0185 C41 0.0358 0.0264 0.0161 C42 0.0453 0.0324 0.0278 C43 0.0761 0.0431 0.0290 C44 0.0671 0.0536 0.0218 C45 0.0446 0.0379 0.0252 C46 0.0862 0.0662 0.0220 C47 0.0302 0.0250 0.0173 C48 0.0316 0.0270 0.0176 C49 0.0405 0.0325 0.0240 C50 0.0802 0.0366 0.0238 C51 0.0696 0.0334 0.0274 C52 0.0499 0.0279 0.0238 C53 0.0770 0.0362 0.0238 C54 0.0342 0.0245 0.0181 N5 0.0332 0.0246 0.0221 N6 0.0426 0.0287 0.0220 O7 0.0386 0.0316 0.0274 O8 0.0622 0.0339 0.0207 O9 0.0760 0.0562 0.0222 C55 0.0981 0.0646 0.0255 C56 0.1007 0.0634 0.0408 C57 0.0487 0.0396 0.0342 C58 0.0807 0.0493 0.0456 C59 0.1366 0.0730 0.0438 C60 0.0329 0.0305 0.0168 C61 0.0370 0.0291 0.0152 C62 0.0444 0.0267 0.0262 C63 0.0428 0.0395 0.0267 C64 0.0424 0.0287 0.0242 C65 0.0387 0.0267 0.0144 C66 0.0446 0.0272 0.0204 C67 0.0343 0.0247 0.0186 C68 0.0348 0.0281 0.0182 C69 0.0369 0.0239 0.0208 C70 0.0412 0.0210 0.0184 C71 0.0320 0.0238 0.0215 C72 0.0363 0.0271 0.0157 C73 0.0352 0.0279 0.0206 C74 0.0289 0.0255 0.0196 C75 0.0487 0.0293 0.0220 C76 0.0733 0.0322 0.0209 C77 0.0574 0.0396 0.0205 C78 0.0375 0.0298 0.0269 C79 0.0771 0.0386 0.0265 C80 0.0413 0.0294 0.0226 C81 0.0357 0.0270 0.0221 N7 0.0399 0.0290 0.0230 N8 0.0371 0.0322 0.0166 O10 0.0348 0.0309 0.0223 O11 0.0763 0.0336 0.0248 O12 0.0680 0.0426 0.0179 C82 0.1072 0.0618 0.0243 C83 0.1598 0.1108 0.0328 C84 0.0542 0.0408 0.0335 C85 0.0726 0.0484 0.0362 C86 0.1145 0.0619 0.0304 C87 0.0326 0.0255 0.0128 C88 0.0338 0.0257 0.0121 C89 0.0375 0.0324 0.0222 C90 0.0438 0.0345 0.0241 C91 0.0376 0.0294 0.0226 C92 0.0321 0.0289 0.0145 C93 0.0354 0.0280 0.0192 C94 0.0372 0.0222 0.0190 C95 0.0312 0.0227 0.0180 C96 0.0319 0.0237 0.0170 C97 0.0331 0.0263 0.0177 C98 0.0333 0.0242 0.0186 C99 0.0350 0.0254 0.0184 C100 0.0359 0.0315 0.0180 C101 0.0364 0.0298 0.0260 C102 0.0358 0.0282 0.0253 C103 0.0492 0.0308 0.0276 C104 0.0561 0.0424 0.0293 C105 0.0549 0.0461 0.0228 C106 0.0541 0.0338 0.0207 C107 0.0748 0.0400 0.0242 C108 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.006 0.011 0.017 0.023 0.030 0.038 0.049 0.064 0.094 1.000 Number in group 1997. 1562. 1843. 1702. 1696. 1627. 1763. 1707. 1745. 1719. GooF 0.786 0.826 0.891 0.983 1.055 1.098 1.078 1.135 1.025 0.924 K 1.591 1.147 1.089 0.952 1.014 0.992 1.014 1.007 1.015 1.004 Resolution(A) 0.84 0.87 0.91 0.95 1.00 1.06 1.14 1.25 1.43 1.80 inf Number in group 1800. 1719. 1727. 1719. 1750. 1699. 1742. 1726. 1732. 1747. GooF 0.813 0.801 0.822 0.845 0.875 0.873 0.905 1.006 1.212 1.467 K 1.054 1.038 1.033 1.025 1.014 1.013 1.011 1.003 1.028 0.994 R1 0.387 0.330 0.272 0.195 0.166 0.105 0.086 0.083 0.071 0.049 Recommended weighting scheme: WGHT 0.0833 0.0000 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 4 286.30 135.55 5.82 0.021 3.41 -11 5 4 488.67 216.87 5.77 0.026 1.86 7 3 1 259.22 107.24 5.56 0.019 2.79 5 2 4 397.95 697.90 5.51 0.047 3.04 2 5 6 613.97 361.16 5.30 0.034 2.40 -13 4 7 480.75 175.11 5.27 0.024 1.69 1 8 1 2378.29 1482.58 5.19 0.069 2.06 -4 6 8 187.48 38.76 5.16 0.011 2.05 8 4 3 13.61 154.90 4.97 0.022 2.17 9 3 1 710.26 1155.70 4.92 0.061 2.31 3 2 3 292.47 178.37 4.90 0.024 4.24 1 2 11 158.72 285.16 4.86 0.030 2.04 -9 4 4 33.52 146.67 4.86 0.022 2.28 0 1 7 251.65 411.43 4.79 0.036 3.33 -4 5 8 91.40 234.31 4.73 0.027 2.25 3 3 9 696.57 449.48 4.70 0.038 2.13 1 3 1 1959.74 3047.40 4.70 0.099 5.20 11 6 0 299.11 85.83 4.63 0.017 1.70 2 5 8 340.84 577.11 4.61 0.043 2.10 7 9 1 557.69 986.89 4.58 0.056 1.61 -6 5 5 770.29 1204.22 4.57 0.062 2.45 6 3 3 87.76 190.35 4.55 0.025 2.76 -1 3 1 477.66 749.70 4.54 0.049 5.36 4 2 5 203.92 336.54 4.47 0.033 3.04 -2 10 2 77.29 344.94 4.46 0.033 1.65 -9 8 1 607.94 1157.77 4.40 0.061 1.65 11 5 0 913.48 587.59 4.38 0.044 1.81 5 2 9 1101.77 748.66 4.37 0.049 2.00 -7 7 1 287.31 80.53 4.34 0.016 1.97 -2 7 2 212.01 438.48 4.32 0.038 2.32 -9 3 13 2417.78 1615.04 4.32 0.072 1.68 5 5 2 325.61 178.80 4.31 0.024 2.57 -8 4 6 1821.97 1224.66 4.27 0.063 2.33 8 6 3 286.89 132.96 4.22 0.021 1.88 -2 5 6 179.12 313.91 4.21 0.032 2.60 -13 6 4 113.38 288.65 4.12 0.030 1.57 0 5 10 2451.23 1727.19 4.09 0.075 1.94 -9 2 11 1157.72 787.72 4.04 0.050 1.93 3 1 12 1801.74 1268.66 4.03 0.064 1.79 -11 1 4 768.70 1175.97 4.02 0.062 2.23 -11 3 9 292.31 481.19 4.02 0.039 1.87 5 1 6 174.63 95.28 3.97 0.018 2.64 -8 6 8 1267.77 874.34 3.96 0.053 1.86 2 0 10 287.37 511.75 3.95 0.041 2.21 5 3 6 47.34 130.92 3.94 0.021 2.41 6 3 5 443.20 663.40 3.89 0.046 2.41 -4 1 8 610.68 882.41 3.88 0.053 2.99 8 4 5 128.65 253.61 3.86 0.029 1.97 1 11 4 1377.81 856.66 3.84 0.053 1.46 -5 2 7 319.39 216.13 3.81 0.026 3.03 Bond lengths and angles N1 - Distance Angles C41 1.3744 (0.0034) C42 1.3964 (0.0036) 128.81 (0.24) N1 - C41 N2 - Distance Angles C42 1.3443 (0.0034) C46 1.3479 (0.0037) 118.21 (0.26) N2 - C42 N3 - Distance Angles C48 1.3693 (0.0033) C49 1.4035 (0.0035) 127.32 (0.23) N3 - C48 N4 - Distance Angles C49 1.3381 (0.0033) C53 1.3460 (0.0036) 118.91 (0.25) N4 - C49 O1 - Distance Angles C13 1.3964 (0.0033) C1 1.4407 (0.0035) 112.23 (0.22) O1 - C13 O2 - Distance Angles C21 1.3813 (0.0033) C4 1.4437 (0.0032) 115.71 (0.20) O2 - C21 O3 - Distance Angles C28 1.3875 (0.0034) C7 1.4468 (0.0034) 113.91 (0.22) O3 - C28 O4 - Distance Angles C35 1.3894 (0.0033) C10 1.4378 (0.0033) 115.46 (0.20) O4 - C35 O5 - Distance Angles C41 1.2253 (0.0031) O5 - O6 - Distance Angles C48 1.2256 (0.0030) O6 - C1 - Distance Angles O1 1.4407 (0.0035) C2 1.5094 (0.0042) 107.71 (0.26) C1 - O1 C2 - Distance Angles C1 1.5094 (0.0042) C3 1.5129 (0.0044) 112.38 (0.28) C2 - C1 C3 - Distance Angles C2 1.5129 (0.0044) C3 - C4 - Distance Angles O2 1.4437 (0.0032) C5 1.5073 (0.0041) 111.86 (0.25) C4 - O2 C5 - Distance Angles C4 1.5073 (0.0041) C6 1.5231 (0.0042) 109.83 (0.29) C5 - C4 C6 - Distance Angles C5 1.5231 (0.0042) C6 - C7 - Distance Angles O3 1.4468 (0.0034) C8 1.4954 (0.0041) 108.97 (0.24) C7 - O3 C8 - Distance Angles C7 1.4954 (0.0041) C9 1.5047 (0.0041) 112.03 (0.27) C8 - C7 C9 - Distance Angles C8 1.5047 (0.0041) C9 - C10 - Distance Angles O4 1.4378 (0.0033) C11 1.5058 (0.0041) 112.52 (0.25) C10 - O4 C11 - Distance Angles C10 1.5058 (0.0041) C12 1.5234 (0.0041) 110.96 (0.27) C11 - C10 C12 - Distance Angles C11 1.5234 (0.0041) C12 - C13 - Distance Angles C14 1.3921 (0.0038) C18 1.3927 (0.0038) 122.41 (0.28) O1 1.3964 (0.0033) 118.98 (0.25) 118.46 (0.25) C13 - C14 C18 C14 - Distance Angles C15 1.3864 (0.0039) C13 1.3921 (0.0038) 117.55 (0.26) C40 1.5231 (0.0038) 119.98 (0.25) 122.35 (0.28) C14 - C15 C13 C15 - Distance Angles C16 1.3837 (0.0037) C14 1.3864 (0.0039) 121.70 (0.26) C15 - C16 C16 - Distance Angles C15 1.3837 (0.0037) C17 1.3873 (0.0037) 119.02 (0.28) C41 1.4965 (0.0040) 119.65 (0.24) 121.34 (0.25) C16 - C15 C17 C17 - Distance Angles C18 1.3862 (0.0039) C16 1.3873 (0.0037) 121.37 (0.26) C17 - C18 C18 - Distance Angles C17 1.3862 (0.0039) C13 1.3927 (0.0038) 117.79 (0.25) C19 1.5249 (0.0038) 119.16 (0.26) 122.94 (0.28) C18 - C17 C13 C19 - Distance Angles C20 1.5077 (0.0042) C18 1.5249 (0.0038) 108.69 (0.24) C19 - C20 C20 - Distance Angles C25 1.3934 (0.0040) C21 1.4079 (0.0041) 117.54 (0.31) C19 1.5077 (0.0042) 121.59 (0.29) 120.01 (0.26) C20 - C25 C21 C21 - Distance Angles O2 1.3813 (0.0033) C22 1.3936 (0.0042) 117.77 (0.27) C20 1.4079 (0.0041) 120.01 (0.28) 121.87 (0.28) C21 - O2 C22 C22 - Distance Angles C23 1.3866 (0.0041) C21 1.3936 (0.0042) 117.87 (0.30) C26 1.5241 (0.0042) 122.28 (0.30) 119.62 (0.27) C22 - C23 C21 C23 - Distance Angles C22 1.3866 (0.0041) C24 1.3884 (0.0046) 121.50 (0.33) C23 - C22 C24 - Distance Angles C25 1.3777 (0.0045) C23 1.3884 (0.0046) 119.47 (0.31) C24 - C25 C25 - Distance Angles C24 1.3777 (0.0045) C20 1.3934 (0.0040) 121.43 (0.32) C25 - C24 C26 - Distance Angles C27 1.5234 (0.0039) C22 1.5241 (0.0042) 110.50 (0.24) C26 - C27 C27 - Distance Angles C32 1.3799 (0.0039) C28 1.4009 (0.0039) 117.83 (0.26) C26 1.5234 (0.0039) 119.86 (0.26) 122.22 (0.28) C27 - C32 C28 C28 - Distance Angles C29 1.3908 (0.0040) O3 1.3875 (0.0034) 119.16 (0.26) C27 1.4009 (0.0039) 121.96 (0.28) 118.79 (0.27) C28 - C29 O3 C29 - Distance Angles C28 1.3908 (0.0040) C30 1.3881 (0.0038) 117.85 (0.26) C33 1.5282 (0.0039) 122.43 (0.28) 119.67 (0.27) C29 - C28 C30 C30 - Distance Angles C29 1.3881 (0.0038) C31 1.3900 (0.0037) 121.83 (0.27) C30 - C29 C31 - Distance Angles C32 1.3914 (0.0037) C30 1.3900 (0.0037) 118.28 (0.27) C48 1.4932 (0.0039) 117.84 (0.24) 123.88 (0.25) C31 - C32 C30 C32 - Distance Angles C27 1.3799 (0.0039) C31 1.3914 (0.0037) 121.97 (0.26) C32 - C27 C33 - Distance Angles C34 1.5080 (0.0044) C29 1.5282 (0.0039) 110.46 (0.25) C33 - C34 C34 - Distance Angles C35 1.3891 (0.0041) C39 1.4040 (0.0042) 117.38 (0.32) C33 1.5080 (0.0044) 120.39 (0.28) 121.81 (0.29) C34 - C35 C39 C35 - Distance Angles O4 1.3894 (0.0033) C34 1.3891 (0.0041) 119.33 (0.29) C36 1.3927 (0.0043) 118.13 (0.26) 122.19 (0.29) C35 - O4 C34 C36 - Distance Angles C35 1.3927 (0.0043) C37 1.4014 (0.0041) 118.15 (0.30) C40 1.5089 (0.0041) 119.32 (0.26) 122.09 (0.31) C36 - C35 C37 C37 - Distance Angles C38 1.3706 (0.0047) C36 1.4014 (0.0041) 120.70 (0.35) C37 - C38 C38 - Distance Angles C37 1.3706 (0.0047) C39 1.3839 (0.0048) 120.09 (0.32) C38 - C37 C39 - Distance Angles C38 1.3839 (0.0048) C34 1.4040 (0.0042) 121.10 (0.32) C39 - C38 C40 - Distance Angles C36 1.5089 (0.0041) C14 1.5231 (0.0038) 109.55 (0.25) C40 - C36 C41 - Distance Angles O5 1.2253 (0.0031) N1 1.3744 (0.0034) 124.16 (0.27) C16 1.4965 (0.0040) 122.90 (0.25) 112.93 (0.24) C41 - O5 N1 C42 - Distance Angles N2 1.3443 (0.0034) C43 1.3835 (0.0040) 123.16 (0.28) N1 1.3964 (0.0036) 111.83 (0.25) 125.00 (0.26) C42 - N2 C43 C43 - Distance Angles C44 1.3756 (0.0041) C42 1.3835 (0.0040) 117.63 (0.29) C43 - C44 C44 - Distance Angles C43 1.3756 (0.0041) C45 1.3890 (0.0044) 120.13 (0.32) C44 - C43 C45 - Distance Angles C46 1.3734 (0.0044) C44 1.3890 (0.0044) 118.67 (0.31) C45 - C46 C46 - Distance Angles N2 1.3479 (0.0037) C45 1.3734 (0.0044) 122.16 (0.28) C47 1.5057 (0.0042) 115.27 (0.29) 122.57 (0.31) C46 - N2 C45 C47 - Distance Angles C46 1.5057 (0.0042) C47 - C48 - Distance Angles O6 1.2256 (0.0030) N3 1.3693 (0.0033) 122.65 (0.27) C31 1.4932 (0.0039) 122.08 (0.24) 115.25 (0.23) C48 - O6 N3 C49 - Distance Angles N4 1.3381 (0.0033) C50 1.3902 (0.0038) 123.27 (0.28) N3 1.4035 (0.0035) 113.37 (0.24) 123.34 (0.26) C49 - N4 C50 C50 - Distance Angles C51 1.3791 (0.0042) C49 1.3902 (0.0038) 116.76 (0.29) C50 - C51 C51 - Distance Angles C50 1.3791 (0.0042) C52 1.3853 (0.0044) 120.61 (0.30) C51 - C50 C52 - Distance Angles C53 1.3736 (0.0043) C51 1.3853 (0.0044) 118.91 (0.32) C52 - C53 C53 - Distance Angles N4 1.3460 (0.0036) C52 1.3736 (0.0043) 121.51 (0.29) C54 1.5032 (0.0041) 117.01 (0.28) 121.44 (0.30) C53 - N4 C52 C54 - Distance Angles C53 1.5032 (0.0041) C54 - N5 - Distance Angles C74 1.3607 (0.0035) C75 1.4004 (0.0035) 127.55 (0.24) N5 - C74 N6 - Distance Angles C75 1.3416 (0.0034) C79 1.3382 (0.0036) 118.94 (0.24) N6 - C75 O7 - Distance Angles C61 1.3903 (0.0033) C55 1.4323 (0.0033) 111.96 (0.22) O7 - C61 O8 - Distance Angles C69 1.3795 (0.0033) C58 1.4379 (0.0035) 115.63 (0.23) O8 - C69 O9 - Distance Angles C74 1.2337 (0.0032) O9 - C55 - Distance Angles O7 1.4323 (0.0033) C56 1.5045 (0.0046) 109.32 (0.28) C55 - O7 C56 - Distance Angles C55 1.5045 (0.0046) C57 1.5182 (0.0050) 113.23 (0.32) C56 - C55 C57 - Distance Angles C56 1.5182 (0.0050) C57 - C58 - Distance Angles O8 1.4379 (0.0035) C59 1.4985 (0.0044) 113.07 (0.26) C58 - O8 C59 - Distance Angles C58 1.4985 (0.0044) C60 1.5394 (0.0048) 110.21 (0.29) C59 - C58 C60 - Distance Angles C59 1.5394 (0.0048) C60 - C61 - Distance Angles O7 1.3903 (0.0033) C66 1.3955 (0.0040) 119.81 (0.27) C62 1.3945 (0.0041) 118.61 (0.27) 121.52 (0.29) C61 - O7 C66 C62 - Distance Angles C63 1.3867 (0.0040) C61 1.3945 (0.0041) 118.40 (0.29) C81 1.5212 (0.0040) 120.06 (0.28) 121.30 (0.29) C62 - C63 C61 C63 - Distance Angles C64 1.3825 (0.0042) C62 1.3867 (0.0040) 120.99 (0.31) C63 - C64 C64 - Distance Angles C63 1.3825 (0.0042) C65 1.3889 (0.0042) 119.42 (0.31) C64 - C63 C65 - Distance Angles C66 1.3814 (0.0040) C64 1.3889 (0.0042) 121.22 (0.30) C65 - C66 C66 - Distance Angles C65 1.3814 (0.0040) C61 1.3955 (0.0040) 118.24 (0.29) C67 1.5196 (0.0040) 119.79 (0.27) 121.91 (0.28) C66 - C65 C61 C67 - Distance Angles C68 1.5128 (0.0037) C66 1.5196 (0.0040) 110.75 (0.23) C67 - C68 C68 - Distance Angles C73 1.3818 (0.0039) C69 1.3986 (0.0038) 118.26 (0.25) C67 1.5128 (0.0037) 122.16 (0.26) 119.41 (0.27) C68 - C73 C69 C69 - Distance Angles O8 1.3795 (0.0033) C68 1.3986 (0.0038) 117.43 (0.24) C70 1.3980 (0.0038) 120.32 (0.26) 121.76 (0.28) C69 - O8 C68 C70 - Distance Angles C71 1.3836 (0.0039) C69 1.3980 (0.0038) 117.59 (0.26) C81_$5 1.5199 (0.0038) 121.03 (0.25) 120.79 (0.27) C70 - C71 C69 C71 - Distance Angles C70 1.3836 (0.0039) C72 1.3927 (0.0038) 122.07 (0.25) C71 - C70 C72 - Distance Angles C71 1.3927 (0.0038) C73 1.3986 (0.0037) 118.35 (0.27) C74 1.4913 (0.0041) 117.55 (0.24) 124.07 (0.26) C72 - C71 C73 C73 - Distance Angles C68 1.3818 (0.0039) C72 1.3986 (0.0037) 121.34 (0.26) C73 - C68 C74 - Distance Angles O9 1.2337 (0.0032) N5 1.3607 (0.0035) 123.14 (0.28) C72 1.4913 (0.0041) 121.27 (0.27) 115.59 (0.25) C74 - O9 N5 C75 - Distance Angles N6 1.3416 (0.0034) C76 1.3882 (0.0038) 122.58 (0.28) N5 1.4004 (0.0035) 112.67 (0.23) 124.71 (0.26) C75 - N6 C76 C76 - Distance Angles C77 1.3759 (0.0042) C75 1.3882 (0.0038) 117.50 (0.28) C76 - C77 C77 - Distance Angles C78 1.3697 (0.0041) C76 1.3759 (0.0042) 120.65 (0.28) C77 - C78 C78 - Distance Angles C77 1.3697 (0.0041) C79 1.3875 (0.0040) 118.64 (0.30) C78 - C77 C79 - Distance Angles N6 1.3382 (0.0036) C78 1.3875 (0.0040) 121.66 (0.27) C80 1.4984 (0.0040) 116.90 (0.26) 121.42 (0.29) C79 - N6 C78 C80 - Distance Angles C79 1.4984 (0.0040) C80 - C81 - Distance Angles C70_$5 1.5199 (0.0038) C62 1.5212 (0.0040) 109.13 (0.23) C81 - C70_$5 N7 - Distance Angles C102 1.3770 (0.0035) C103 1.4007 (0.0036) 127.14 (0.25) N7 - C102 N8 - Distance Angles C103 1.3434 (0.0034) C107 1.3501 (0.0038) 118.52 (0.26) N8 - C103 O10 - Distance Angles C88 1.4002 (0.0032) C82 1.4301 (0.0031) 112.84 (0.20) O10 - C88 O11 - Distance Angles C96 1.3698 (0.0032) C85 1.4335 (0.0035) 115.89 (0.23) O11 - C96 O12 - Distance Angles C102 1.2206 (0.0033) O12 - C82 - Distance Angles O10 1.4301 (0.0031) C83 1.5121 (0.0044) 108.23 (0.25) C82 - O10 C83 - Distance Angles C84 1.4680 (0.0056) C82 1.5121 (0.0044) 112.90 (0.37) C83 - C84 C84 - Distance Angles C83 1.4680 (0.0056) C84 - C85 - Distance Angles O11 1.4335 (0.0035) C86 1.4819 (0.0042) 112.33 (0.26) C85 - O11 C86 - Distance Angles C85 1.4819 (0.0042) C87 1.5448 (0.0045) 110.24 (0.29) C86 - C85 C87 - Distance Angles C86 1.5448 (0.0046) C87 - C88 - Distance Angles C93 1.3910 (0.0040) O10 1.4002 (0.0032) 118.64 (0.27) C89 1.3954 (0.0039) 122.38 (0.28) 118.91 (0.26) C88 - C93 O10 C89 - Distance Angles C90 1.3850 (0.0039) C88 1.3954 (0.0039) 117.96 (0.28) C101_$1 1.5159 (0.0039) 119.88 (0.27) 122.09 (0.28) C89 - C90 C88 C90 - Distance Angles C91 1.3779 (0.0041) C89 1.3850 (0.0039) 120.83 (0.30) C90 - C91 C91 - Distance Angles C90 1.3779 (0.0041) C92 1.3808 (0.0041) 119.92 (0.30) C91 - C90 C92 - Distance Angles C91 1.3808 (0.0041) C93 1.3841 (0.0039) 121.44 (0.30) C92 - C91 C93 - Distance Angles C92 1.3841 (0.0039) C88 1.3910 (0.0040) 117.44 (0.28) C94 1.5209 (0.0039) 119.72 (0.27) 122.76 (0.28) C93 - C92 C88 C94 - Distance Angles C95 1.5128 (0.0037) C93 1.5209 (0.0039) 110.37 (0.22) C94 - C95 C95 - Distance Angles C100 1.3842 (0.0040) C96 1.3961 (0.0037) 118.04 (0.25) C94 1.5128 (0.0037) 122.61 (0.24) 119.03 (0.27) C95 - C100 C96 C96 - Distance Angles O11 1.3698 (0.0032) C95 1.3961 (0.0037) 118.62 (0.24) C97 1.4037 (0.0037) 119.53 (0.24) 121.30 (0.27) C96 - O11 C95 C97 - Distance Angles C98 1.3777 (0.0039) C96 1.4037 (0.0037) 118.23 (0.25) C101 1.5264 (0.0037) 121.70 (0.24) 119.54 (0.26) C97 - C98 C96 C98 - Distance Angles C97 1.3777 (0.0039) C99 1.3944 (0.0036) 121.85 (0.25) C98 - C97 C99 - Distance Angles C98 1.3944 (0.0036) C100 1.3980 (0.0037) 118.06 (0.27) C102 1.4930 (0.0042) 117.82 (0.25) 123.70 (0.25) C99 - C98 C100 C100 - Distance Angles C95 1.3842 (0.0040) C99 1.3980 (0.0037) 121.82 (0.25) C100 - C95 C101 - Distance Angles C89_$1 1.5159 (0.0039) C97 1.5264 (0.0037) 109.97 (0.22) C101 - C89_$1 C102 - Distance Angles O12 1.2206 (0.0033) N7 1.3770 (0.0035) 123.13 (0.29) C99 1.4930 (0.0042) 121.36 (0.27) 115.51 (0.26) C102 - O12 N7 C103 - Distance Angles N8 1.3434 (0.0034) C104 1.3932 (0.0040) 123.55 (0.28) N7 1.4007 (0.0036) 112.25 (0.25) 124.19 (0.27) C103 - N8 C104 C104 - Distance Angles C105 1.3873 (0.0042) C103 1.3932 (0.0040) 117.03 (0.28) C104 - C105 C105 - Distance Angles C106 1.3863 (0.0041) C104 1.3873 (0.0042) 120.15 (0.30) C105 - C106 C106 - Distance Angles C105 1.3863 (0.0041) C107 1.3856 (0.0043) 119.15 (0.30) C106 - C105 C107 - Distance Angles N8 1.3501 (0.0038) C106 1.3856 (0.0043) 121.57 (0.28) C108 1.4930 (0.0040) 116.13 (0.28) 122.26 (0.30) C107 - N8 C106 C108 - Distance Angles C107 1.4930 (0.0040) C108 - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.88 2.23 3.084(3) 165.2 N1-H1...N8_$1 0.88 2.18 3.033(3) 164.8 N3-H3...N6_$2 0.88 2.19 3.024(3) 158.2 N5-H5...N4_$3 0.88 2.19 3.060(3) 169.4 N7-H7...N2_$4 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)