Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 (R)-2-[N-Bis(2-methoxyethyl)amino]butyric acid, 2’,6’-dimethoxyphenyl ester hydrochloride (1) CELL 1.54184 7.7225 27.3326 10.6961 90.0 103.6685 90.0 ZERR 1 0.0001 0.0001 0.0001 0 0.001 0 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H O N CL UNIT 72 128 28 4 4 TEMP 21 BOND $H ACTA L.S. 4 WGHT 0.086800 1.011700 EXTI 0.002102 FVAR 15.32107 1.03183 MOLE 1 CL1 5 1.141636 1.091890 1.083641 11.00000 0.09407 0.05609 = 0.08727 0.01642 0.03399 0.01586 C1 1 1.070651 1.362566 0.964307 11.00000 0.05135 0.03011 = 0.06278 0.00268 0.00830 -0.00529 C2 1 1.030717 1.394505 1.053908 11.00000 0.06098 0.04050 = 0.06917 -0.01136 0.00689 -0.00764 C3 1 0.987328 1.443532 1.015566 11.00000 0.08872 0.03611 = 0.10938 -0.01843 0.01543 -0.00379 AFIX 43 H3 2 0.963163 1.466263 1.073881 11.00000 -1.20000 AFIX 0 C4 1 0.981654 1.456740 0.892128 11.00000 0.07742 0.03489 = 0.11185 0.00374 0.01597 0.00243 AFIX 43 H4 2 0.949785 1.488673 0.866660 11.00000 -1.20000 AFIX 0 C5 1 1.020756 1.425106 0.804099 11.00000 0.06446 0.04851 = 0.08874 0.02094 0.01547 -0.00285 AFIX 43 H5 2 1.018631 1.435816 0.721223 11.00000 -1.20000 AFIX 0 C6 1 1.063817 1.376781 0.838664 11.00000 0.05009 0.03722 = 0.06739 0.01133 0.01248 -0.00268 O1 3 1.122494 1.314123 1.004084 11.00000 0.05337 0.03428 = 0.05793 0.00664 0.00916 -0.00209 O2 3 1.037866 1.375252 1.172424 11.00000 0.10595 0.06696 = 0.05634 -0.01246 0.01512 0.00596 C7 1 1.009625 1.408309 1.270059 11.00000 0.16864 0.10960 = 0.06562 -0.03782 0.02539 0.00312 AFIX 137 H7A 2 1.036880 1.392030 1.351907 11.00000 -1.50000 H7B 2 0.887412 1.418691 1.249957 11.00000 -1.50000 H7C 2 1.085704 1.436303 1.273582 11.00000 -1.50000 AFIX 0 O3 3 1.100893 1.341298 0.759387 11.00000 0.08172 0.05623 = 0.05973 0.01474 0.02575 0.01461 C8 1 1.085243 1.353801 0.627621 11.00000 0.08012 0.08764 = 0.05969 0.01992 0.01960 0.01489 AFIX 137 H8A 2 0.964885 1.363515 0.589485 11.00000 -1.50000 H8B 2 1.115720 1.325956 0.582467 11.00000 -1.50000 H8C 2 1.164600 1.380342 0.622285 11.00000 -1.50000 AFIX 0 C9 1 0.989497 1.281379 0.993616 11.00000 0.05175 0.03387 = 0.04032 -0.00206 0.00495 -0.00498 O4 3 0.836903 1.290584 0.943594 11.00000 0.04908 0.04732 = 0.10080 0.01988 -0.00179 0.00102 C10 1 1.057463 1.233655 1.057739 11.00000 0.04645 0.03331 = 0.04324 0.00398 0.00589 -0.00431 AFIX 13 H10 2 1.184486 1.230970 1.059245 11.00000 -1.20000 AFIX 0 C11 1 1.037291 1.231202 1.196887 11.00000 0.08736 0.04958 = 0.04944 0.00420 0.01185 -0.00322 AFIX 23 H11A 2 0.918290 1.241911 1.199072 11.00000 -1.50000 H11B 2 1.050032 1.197464 1.225729 11.00000 -1.50000 AFIX 0 C12 1 1.170944 1.262048 1.288311 11.00000 0.15049 0.10856 = 0.05525 0.00037 -0.00447 -0.02147 AFIX 137 H12A 2 1.288820 1.250005 1.291992 11.00000 -1.50000 H12B 2 1.147542 1.260514 1.372469 11.00000 -1.50000 H12C 2 1.161906 1.295344 1.258912 11.00000 -1.50000 AFIX 0 N1 4 0.961193 1.190819 0.981103 11.00000 0.05006 0.02999 = 0.05596 0.00387 0.01294 -0.00067 AFIX 13 H1 2 1.007480 1.163342 1.024408 11.00000 -1.20000 AFIX 0 C13 1 0.759434 1.188881 0.970664 11.00000 0.04915 0.05419 = 0.07677 0.00959 0.01324 -0.01184 AFIX 23 H13A 2 0.727659 1.213810 1.025816 11.00000 -1.50000 H13B 2 0.696662 1.196014 0.882801 11.00000 -1.50000 AFIX 0 C14 1 0.701157 1.139386 1.008938 11.00000 0.06063 0.05734 = 0.07375 0.00358 0.00880 -0.01367 AFIX 23 H14A 2 0.573411 1.135758 0.976818 11.00000 -1.50000 H14B 2 0.759538 1.113715 0.971533 11.00000 -1.50000 AFIX 0 O5 3 0.745137 1.135279 1.141171 11.00000 0.07497 0.08530 = 0.08394 0.01533 0.02375 -0.02254 C15 1 0.709188 1.086579 1.181915 11.00000 0.10553 0.11348 = 0.13738 0.05228 0.02072 -0.04056 AFIX 137 H15A 2 0.591767 1.076679 1.136789 11.00000 -1.50000 H15B 2 0.716685 1.086636 1.272792 11.00000 -1.50000 H15C 2 0.795276 1.064129 1.163181 11.00000 -1.50000 AFIX 0 C16 1 0.998632 1.186765 0.847266 11.00000 0.09349 0.05239 = 0.04552 -0.00507 0.01834 -0.01038 AFIX 23 H16A 2 0.923636 1.161210 0.799955 11.00000 -1.50000 H16B 2 0.964894 1.217302 0.801827 11.00000 -1.50000 AFIX 0 C17 1 1.187642 1.175828 0.846979 11.00000 0.08862 0.05413 = 0.09935 -0.00810 0.05734 -0.01205 AFIX 23 H17A 2 1.224224 1.147533 0.901569 11.00000 -1.50000 H17B 2 1.191238 1.166406 0.760196 11.00000 -1.50000 AFIX 0 O6 3 1.316324 1.212916 0.887214 11.00000 0.10954 0.09543 = 0.13534 -0.01042 0.07057 -0.02157 C18 1 1.343472 1.242158 0.788820 11.00000 0.11868 0.06937 = 0.19130 0.03654 0.10520 0.01483 AFIX 137 H18A 2 1.387577 1.222619 0.728483 11.00000 -1.50000 H18B 2 1.428874 1.267115 0.823353 11.00000 -1.50000 H18C 2 1.232900 1.257133 0.746001 11.00000 -1.50000 AFIX 0 CL2 5 0.582532 1.133730 0.658159 11.00000 0.07865 0.06105 = 0.09099 -0.01380 0.01058 -0.02206 C21 1 0.440201 0.876983 0.540834 11.00000 0.04800 0.02963 = 0.05503 -0.00008 0.01313 -0.00458 C22 1 0.420935 0.863516 0.413998 11.00000 0.04269 0.03847 = 0.05457 0.00282 0.01831 0.00187 C23 1 0.374775 0.815793 0.376780 11.00000 0.06226 0.05303 = 0.07221 -0.01507 0.02350 -0.00578 AFIX 43 H23 2 0.360155 0.806149 0.291536 11.00000 -1.20000 AFIX 0 C24 1 0.351006 0.782908 0.469218 11.00000 0.07118 0.03950 = 0.09476 -0.00791 0.02697 -0.00756 AFIX 43 H24 2 0.320764 0.750773 0.444909 11.00000 -1.20000 AFIX 0 C25 1 0.370472 0.795973 0.596300 11.00000 0.07183 0.04373 = 0.08421 0.01391 0.02049 -0.00271 AFIX 43 H25 2 0.354182 0.772857 0.656290 11.00000 -1.20000 AFIX 0 C26 1 0.414782 0.844112 0.634326 11.00000 0.05940 0.04726 = 0.04956 0.00208 0.01306 0.00224 O21 3 0.493350 0.925390 0.578272 11.00000 0.04393 0.03381 = 0.05287 -0.00049 0.01359 -0.00101 O22 3 0.451088 0.900122 0.334967 11.00000 0.07094 0.05477 = 0.04954 -0.00173 0.02099 -0.00733 C27 1 0.437982 0.888461 0.202198 11.00000 0.07665 0.08539 = 0.04628 0.00163 0.01536 0.00137 AFIX 137 H27A 2 0.528290 0.865058 0.196036 11.00000 -1.50000 H27B 2 0.454336 0.917647 0.156394 11.00000 -1.50000 H27C 2 0.322555 0.874878 0.165373 11.00000 -1.50000 AFIX 0 O23 3 0.439615 0.861906 0.754381 11.00000 0.10170 0.06860 = 0.05635 0.01218 0.02596 -0.01119 C28 1 0.412805 0.829060 0.853864 11.00000 0.13259 0.10160 = 0.07059 0.02250 0.04138 -0.01311 AFIX 137 H28A 2 0.289287 0.820094 0.837463 11.00000 -1.50000 H28B 2 0.447438 0.845039 0.935917 11.00000 -1.50000 H28C 2 0.483865 0.800210 0.854350 11.00000 -1.50000 AFIX 0 C29 1 0.368926 0.961033 0.542347 11.00000 0.04278 0.04735 = 0.03573 -0.00514 0.01204 0.00067 O24 3 0.212515 0.952928 0.502480 11.00000 0.04352 0.04345 = 0.06787 -0.00676 0.00915 -0.00478 C30 1 0.457990 1.010015 0.555886 11.00000 0.03880 0.03654 = 0.04504 -0.00115 0.01179 -0.00175 AFIX 13 H30 2 0.549095 1.010051 0.637077 11.00000 -1.20000 AFIX 0 C31 1 0.552191 1.020113 0.446407 11.00000 0.04890 0.05178 = 0.06763 0.00735 0.02855 -0.00382 AFIX 23 H31A 2 0.477704 1.008231 0.366086 11.00000 -1.50000 H31B 2 0.565742 1.055169 0.438268 11.00000 -1.50000 AFIX 0 C32 1 0.736148 0.995847 0.468467 11.00000 0.05525 0.06593 = 0.08938 0.00637 0.03520 0.00157 AFIX 137 H32A 2 0.804697 1.003619 0.553295 11.00000 -1.50000 H32B 2 0.796832 1.007722 0.405868 11.00000 -1.50000 H32C 2 0.721986 0.961019 0.460039 11.00000 -1.50000 AFIX 0 N21 4 0.325785 1.050573 0.563146 11.00000 0.04366 0.03331 = 0.04555 -0.00221 0.01366 -0.00091 AFIX 13 H21 2 0.393139 1.078098 0.582270 11.00000 -1.20000 AFIX 0 C33 1 0.193996 1.061955 0.438596 11.00000 0.05380 0.05520 = 0.04220 0.00235 0.00700 0.00623 AFIX 23 H33A 2 0.249020 1.055098 0.367815 11.00000 -1.50000 H33B 2 0.092180 1.040359 0.429996 11.00000 -1.50000 AFIX 0 C34 1 0.129536 1.113833 0.427792 11.00000 0.06952 0.06212 = 0.06563 0.01217 0.01678 0.01268 AFIX 23 H34A 2 0.229531 1.135801 0.457177 11.00000 -1.50000 H34B 2 0.075387 1.121418 0.338520 11.00000 -1.50000 AFIX 0 O25 3 0.004369 1.120648 0.502321 11.00000 0.11928 0.08742 = 0.08327 0.03365 0.05461 0.05334 C35 1 -0.072251 1.168063 0.483921 11.00000 0.17837 0.10828 = 0.09349 0.03749 0.06895 0.09051 AFIX 137 H35A 2 0.020399 1.192234 0.503691 11.00000 -1.50000 H35B 2 -0.152027 1.172358 0.539613 11.00000 -1.50000 H35C 2 -0.136964 1.171677 0.396009 11.00000 -1.50000 AFIX 0 C36 1 0.232624 1.044957 0.672944 11.00000 0.05798 0.04357 = 0.05166 -0.00347 0.02135 0.00832 AFIX 23 H36A 2 0.164565 1.074412 0.678041 11.00000 -1.50000 H36B 2 0.149142 1.017944 0.653307 11.00000 -1.50000 AFIX 0 C37 1 0.356157 1.035970 0.801518 11.00000 0.07191 0.05382 = 0.04890 -0.00332 0.01980 -0.00284 AFIX 23 H37A 2 0.463055 1.055597 0.810547 11.00000 -1.50000 H37B 2 0.298649 1.044908 0.869647 11.00000 -1.50000 AFIX 0 O26 3 0.400893 0.985335 0.810134 11.00000 0.07074 0.05380 = 0.05264 0.00906 0.01533 0.00054 C38 1 0.529743 0.974312 0.922504 11.00000 0.10744 0.10378 = 0.07800 0.03237 -0.00167 0.00671 AFIX 137 H38A 2 0.626014 0.997328 0.933042 11.00000 -1.50000 H38B 2 0.574352 0.941841 0.916285 11.00000 -1.50000 H38C 2 0.477209 0.976207 0.995234 11.00000 -1.50000 AFIX 0 O8 3 0.881358 1.049163 0.793538 11.00000 0.10385 H81 2 10.781800 11.077300 10.748400 11.00000 -1.00000 H82 2 10.968102 11.063400 10.890203 11.00000 -1.00000 O7 3 1.441769 1.178635 1.233092 11.00000 0.36302 H71 2 11.341702 11.149700 11.183104 11.00000 -1.00000 H72 2 11.542900 11.164204 11.202300 11.00000 -1.00000 HKLF 4 REM G086A1-ORG24751 REM R1 = 0.0537 for 3561 Fo > 4sig(Fo) and 0.0606 for all 3904 data REM 489 parameters refined using 1 restraints END WGHT 0.0868 1.0118 REM Highest difference peak 0.495, deepest hole -0.258, 1-sigma level 0.050 Q1 1 1.1710 1.2347 0.8115 11.00000 0.05 0.50 Q2 1 1.0946 1.0899 0.9846 11.00000 0.05 0.30 Q3 1 0.5385 1.1379 0.5589 11.00000 0.05 0.29 Q4 1 0.6231 1.1303 0.7919 11.00000 0.05 0.29 Q5 1 0.1341 1.1436 0.5139 11.00000 0.05 0.28 Q6 1 1.1885 1.0876 1.1968 11.00000 0.05 0.22 Q7 1 0.9587 1.4235 0.6698 11.00000 0.05 0.19 Q8 1 1.1409 1.3221 0.8809 11.00000 0.05 0.18 Q9 1 0.4956 1.0166 0.6410 11.00000 0.05 0.18 Q10 1 0.2976 0.9565 0.6094 11.00000 0.05 0.18 Q11 1 0.9358 1.2781 0.8961 11.00000 0.05 0.17 Q12 1 0.6954 1.1682 1.1634 11.00000 0.05 0.17 Q13 1 0.8740 1.4528 0.6357 11.00000 0.05 0.17 Q14 1 1.1557 1.3150 1.0981 11.00000 0.05 0.17 Q15 1 1.2366 1.2408 1.2333 11.00000 0.05 0.17 Q16 1 0.8704 1.1260 0.8884 11.00000 0.05 0.17 Q17 1 0.8538 1.2290 0.6735 11.00000 0.05 0.16 Q18 1 0.8117 1.1301 0.8376 11.00000 0.05 0.16 Q19 1 0.8173 1.0520 0.6833 11.00000 0.05 0.16 Q20 1 0.2652 0.8989 0.3846 11.00000 0.05 0.16 (R)-2-[N-Bis(2-methoxyethyl)amino]butyric acid, 2’,6’-dimethoxy-4’-methylphenyl ester hydrochloride (2) CELL 1.54184 12.0201 14.7647 25.6491 90 90 90 ZERR 1 0.0001 0.0001 0.0001 0 0 0 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM 0.5+X, 0.5-Y, -Z SYMM -X, 0.5+Y, 0.5-Z SFAC C H O N CL UNIT 152 272 56 8 8 TEMP 21 BOND $H ACTA L.S. 4 REM EXTI 0.000000 WGHT 0.128000 5.967300 FVAR 10.18809 MOLE 1 CL1 5 1.529873 0.803887 0.935270 11.00000 0.05427 0.12168 = 0.10947 -0.00042 -0.01640 0.01095 CL2 5 1.392475 0.245009 1.036861 11.00000 0.12118 0.10455 = 0.09247 0.00598 0.04710 0.03311 C1 1 0.977546 0.828027 0.803344 11.00000 0.03837 0.05159 = 0.05905 -0.00636 -0.00039 0.00271 C2 1 0.955009 0.850609 0.752137 11.00000 0.05030 0.05448 = 0.05253 -0.00594 -0.00197 0.00108 C3 1 0.845061 0.869797 0.737513 11.00000 0.06396 0.05896 = 0.08022 -0.00737 -0.03073 0.00576 AFIX 43 H3 2 0.827923 0.885131 0.703275 11.00000 -1.20000 AFIX 0 C4 1 0.762154 0.865413 0.775303 11.00000 0.03183 0.05872 = 0.12298 -0.02325 -0.01798 0.00214 C5 1 0.785202 0.841810 0.825254 11.00000 0.04574 0.05457 = 0.10220 -0.01193 0.01316 -0.00095 AFIX 43 H5 2 0.727696 0.837510 0.849385 11.00000 -1.20000 AFIX 0 C6 1 0.894706 0.823827 0.840913 11.00000 0.04971 0.04468 = 0.08147 -0.00732 0.01032 -0.00142 C7 1 1.028542 0.860842 0.665585 11.00000 0.09341 0.10545 = 0.05485 0.00513 -0.01392 -0.00184 AFIX 137 H7A 2 0.975136 0.816872 0.654017 11.00000 -1.50000 H7B 2 1.097417 0.851928 0.647345 11.00000 -1.50000 H7C 2 1.000943 0.920643 0.658614 11.00000 -1.50000 AFIX 0 C8 1 0.849933 0.794478 0.930176 11.00000 0.09896 0.14669 = 0.09008 0.03814 0.05201 0.04318 AFIX 137 H8A 2 0.805368 0.848395 0.931367 11.00000 -1.50000 H8B 2 0.887460 0.786718 0.962912 11.00000 -1.50000 H8C 2 0.803025 0.743077 0.923683 11.00000 -1.50000 AFIX 0 C9 1 1.148332 0.875186 0.839597 11.00000 0.04696 0.03841 = 0.05510 0.00172 0.00448 -0.00263 C10 1 1.265506 0.845608 0.852570 11.00000 0.03632 0.04939 = 0.04286 -0.00115 -0.00119 -0.00187 AFIX 13 H10 2 1.271488 0.780666 0.845191 11.00000 -1.20000 AFIX 0 C11 1 1.350266 0.894275 0.819579 11.00000 0.04695 0.07145 = 0.05434 0.00130 0.00496 0.00130 AFIX 23 H11A 2 1.424487 0.879886 0.831899 11.00000 -1.20000 H11B 2 1.339596 0.959162 0.822751 11.00000 -1.20000 AFIX 0 C12 1 1.338900 0.865999 0.761551 11.00000 0.05639 0.08322 = 0.05069 0.00871 0.00751 -0.00374 AFIX 137 H12A 2 1.356259 0.802835 0.757995 11.00000 -1.50000 H12B 2 1.389382 0.901044 0.740712 11.00000 -1.50000 H12C 2 1.264029 0.876626 0.750047 11.00000 -1.50000 AFIX 0 C13 1 1.279024 0.956882 0.927161 11.00000 0.07981 0.06217 = 0.05925 -0.01187 0.00549 -0.00906 AFIX 23 H13A 2 1.201147 0.972778 0.930972 11.00000 -1.20000 H13B 2 1.310201 0.995023 0.900056 11.00000 -1.20000 AFIX 0 C14 1 1.339212 0.976487 0.978461 11.00000 0.08907 0.08102 = 0.08432 -0.02288 0.00207 -0.00817 AFIX 23 H14A 2 1.410289 0.945379 0.978605 11.00000 -1.20000 H14B 2 1.353535 1.040976 0.981123 11.00000 -1.20000 AFIX 0 C15 1 1.323013 0.972933 1.067709 11.00000 0.16744 0.21340 = 0.08565 -0.05389 -0.06019 0.03136 AFIX 137 H15A 2 1.391225 0.940430 1.073088 11.00000 -1.50000 H15B 2 1.271388 0.958092 1.094959 11.00000 -1.50000 H15C 2 1.337624 1.036851 1.068187 11.00000 -1.50000 AFIX 0 C16 1 1.215980 0.796832 0.943494 11.00000 0.05842 0.07672 = 0.04477 0.00335 0.00002 -0.00245 AFIX 23 H16A 2 1.138942 0.803617 0.932932 11.00000 -1.20000 H16B 2 1.221472 0.815797 0.979610 11.00000 -1.20000 AFIX 0 C17 1 1.247530 0.696272 0.939938 11.00000 0.05710 0.07613 = 0.06336 0.01687 -0.01254 -0.01113 AFIX 23 H17A 2 1.327404 0.690725 0.944280 11.00000 -1.20000 H17B 2 1.212463 0.664232 0.968573 11.00000 -1.20000 AFIX 0 C18 1 1.110549 0.618788 0.894238 11.00000 0.06840 0.07494 = 0.11049 0.00530 -0.01573 -0.01352 AFIX 137 H18A 2 1.106953 0.571794 0.920049 11.00000 -1.50000 H18B 2 1.091661 0.594205 0.860738 11.00000 -1.50000 H18C 2 1.059011 0.666029 0.903071 11.00000 -1.50000 AFIX 0 C19 1 0.644018 0.886487 0.759245 11.00000 0.04252 0.10573 = 0.20205 -0.02843 -0.03318 0.01084 AFIX 137 H19A 2 0.615946 0.838265 0.737862 11.00000 -1.50000 H19B 2 0.642645 0.942133 0.739896 11.00000 -1.50000 H19C 2 0.598403 0.892454 0.789775 11.00000 -1.50000 AFIX 0 N1 4 1.287304 0.859571 0.910374 11.00000 0.04871 0.05688 = 0.04620 -0.00826 -0.00002 -0.00054 AFIX 13 H1 2 1.359128 0.842671 0.915954 11.00000 -1.20000 AFIX 0 O1 3 1.089429 0.807237 0.817903 11.00000 0.04006 0.04827 = 0.05535 -0.00459 -0.00690 0.00872 O2 3 1.046211 0.850767 0.719158 11.00000 0.06509 0.08558 = 0.05205 0.00329 -0.00053 -0.00192 O3 3 0.930258 0.802288 0.889327 11.00000 0.06560 0.09886 = 0.05832 0.00923 0.01973 0.00680 O4 3 1.110594 0.949487 0.845985 11.00000 0.05457 0.06037 = 0.12424 -0.01785 -0.02444 0.00568 O5 3 1.278371 0.949220 1.020337 11.00000 0.09961 0.13399 = 0.06655 -0.03702 -0.00975 -0.00346 O6 3 1.216771 0.653712 0.892596 11.00000 0.07460 0.06535 = 0.07507 -0.00084 -0.00676 -0.01366 C21 1 0.916189 0.337128 1.201298 11.00000 0.06578 0.04591 = 0.05604 -0.00119 0.00933 0.01324 C22 1 0.808496 0.336390 1.176475 11.00000 0.10868 0.04917 = 0.07899 -0.00364 -0.00320 -0.00633 C23 1 0.713580 0.362271 1.206225 11.00000 0.06975 0.04451 = 0.14066 0.01416 0.01078 -0.00690 AFIX 43 H23 2 0.643526 0.362304 1.190834 11.00000 -1.20000 AFIX 0 C24 1 0.724838 0.386607 1.256374 11.00000 0.08495 0.05460 = 0.09584 -0.01030 0.03538 -0.00233 C25 1 0.827115 0.387864 1.279407 11.00000 0.07547 0.06184 = 0.07642 -0.01159 0.01750 0.00249 AFIX 43 H25 2 0.832753 0.406090 1.314014 11.00000 -1.20000 AFIX 0 C26 1 0.923663 0.362710 1.252787 11.00000 0.07002 0.04879 = 0.06225 0.00061 0.00380 0.01177 C27 1 0.714726 0.310619 1.096070 11.00000 0.14771 0.12059 = 0.12385 0.00884 -0.04556 -0.05568 AFIX 137 H27A 2 0.665199 0.263933 1.107899 11.00000 -1.50000 H27B 2 0.732137 0.300956 1.059968 11.00000 -1.50000 H27C 2 0.679631 0.368595 1.100145 11.00000 -1.50000 AFIX 0 C28 1 1.038229 0.386956 1.326430 11.00000 0.10918 0.16550 = 0.06215 -0.00956 -0.01170 0.04906 AFIX 137 H28A 2 1.016122 0.448907 1.331094 11.00000 -1.50000 H28B 2 1.114501 0.379901 1.336764 11.00000 -1.50000 H28C 2 0.992017 0.348503 1.347451 11.00000 -1.50000 AFIX 0 C29 1 1.048788 0.356806 1.137307 11.00000 0.06977 0.06345 = 0.05622 -0.00515 -0.00307 0.00123 C30 1 1.140982 0.306182 1.109877 11.00000 0.07621 0.05387 = 0.04460 -0.00692 0.00673 0.00973 AFIX 13 H30 2 1.194498 0.285913 1.136235 11.00000 -1.20000 AFIX 0 C31 1 1.096855 0.221500 1.080688 11.00000 0.08012 0.06482 = 0.05056 -0.01445 -0.00977 0.00142 AFIX 23 H31A 2 1.022108 0.233416 1.068193 11.00000 -1.20000 H31B 2 1.143701 0.209663 1.050657 11.00000 -1.20000 AFIX 0 C32 1 1.095338 0.139654 1.115115 11.00000 0.10270 0.05427 = 0.09473 -0.01789 -0.00210 -0.01270 AFIX 137 H32A 2 1.166577 0.132825 1.131572 11.00000 -1.50000 H32B 2 1.079501 0.086889 1.094542 11.00000 -1.50000 H32C 2 1.038963 0.146753 1.141310 11.00000 -1.50000 AFIX 0 C33 1 1.122028 0.402656 1.028117 11.00000 0.16344 0.08771 = 0.05892 0.01331 0.00213 -0.00203 AFIX 23 H33A 2 1.054070 0.367236 1.028583 11.00000 -1.20000 H33B 2 1.102139 0.465205 1.034966 11.00000 -1.20000 AFIX 0 C34 1 1.172333 0.396670 0.975358 11.00000 0.16151 0.11198 = 0.07793 0.01669 -0.00250 0.01323 AFIX 23 H34A 2 1.200671 0.336106 0.969159 11.00000 -1.20000 H34B 2 1.117227 0.410442 0.948891 11.00000 -1.20000 AFIX 0 C35 1 1.319541 0.445831 0.923344 11.00000 0.11796 0.17345 = 0.14937 0.00982 0.05059 0.03030 AFIX 137 H35A 2 1.347933 0.385087 0.922268 11.00000 -1.50000 H35B 2 1.380071 0.487939 0.920399 11.00000 -1.50000 H35C 2 1.268707 0.454800 0.894941 11.00000 -1.50000 AFIX 0 C36 1 1.258596 0.446458 1.098347 11.00000 0.08265 0.08371 = 0.10212 0.00479 0.01285 0.00833 AFIX 23 H36A 2 1.304519 0.476721 1.072587 11.00000 -1.20000 H36B 2 1.203431 0.489564 1.110436 11.00000 -1.20000 AFIX 0 C37 1 1.328464 0.419616 1.142347 11.00000 0.08048 0.08693 = 0.16773 -0.04504 0.03028 -0.03742 AFIX 23 H37A 2 1.368353 0.364593 1.133541 11.00000 -1.20000 H37B 2 1.382857 0.466698 1.149123 11.00000 -1.20000 AFIX 0 C38 1 1.321027 0.381782 1.234868 11.00000 0.10653 0.08575 = 0.13472 -0.02269 -0.03290 0.00965 AFIX 137 H38A 2 1.379108 0.339440 1.226748 11.00000 -1.50000 H38B 2 1.270618 0.354997 1.259466 11.00000 -1.50000 H38C 2 1.352975 0.435546 1.249663 11.00000 -1.50000 AFIX 0 C39 1 0.620584 0.413322 1.282947 11.00000 0.07560 0.08327 = 0.17478 0.02141 0.04711 0.00123 AFIX 137 H39A 2 0.601656 0.368602 1.308627 11.00000 -1.50000 H39B 2 0.561682 0.417779 1.257801 11.00000 -1.50000 H39C 2 0.630791 0.470913 1.299648 11.00000 -1.50000 AFIX 0 N21 4 1.200256 0.368412 1.072902 11.00000 0.10435 0.05410 = 0.05802 0.00701 0.02819 0.00517 AFIX 13 H21 2 1.254092 0.334635 1.057276 11.00000 -1.20000 AFIX 0 O21 3 1.010723 0.305308 1.176169 11.00000 0.10195 0.05915 = 0.05186 0.00553 0.01657 0.02217 O22 3 0.813095 0.308238 1.125632 11.00000 0.11938 0.09900 = 0.08869 -0.01544 -0.02519 0.00101 O23 3 1.026464 0.362623 1.273130 11.00000 0.07461 0.09538 = 0.05889 -0.00068 0.00970 0.02491 O24 3 1.015386 0.431991 1.126872 11.00000 0.09520 0.05087 = 0.08672 0.00888 0.01741 0.02425 O25 3 1.260483 0.460820 0.973618 11.00000 0.08693 0.10925 = 0.11868 0.00838 0.04485 0.00637 O26 3 1.262742 0.404382 1.188862 11.00000 0.07955 0.10155 = 0.09617 -0.01623 -0.01045 -0.02493 O7 3 1.543394 0.589734 0.956906 11.00000 0.18273 H71 2 11.538900 10.661009 10.949690 11.00000 -1.00000 H72 2 11.621709 10.576587 10.964491 11.00000 -1.00000 O8 3 1.519138 0.440722 1.034838 11.00000 0.22618 H81 2 11.476888 10.375700 11.035600 11.00000 -1.00000 H82 2 11.527500 10.490491 11.008904 11.00000 -1.00000 HKLF 4 1 0 -1 0 1 0 0 0 0 1 REM G085F(CU)-ORG24567 REM R1 = 0.0900 for 5595 Fo > 4sig(Fo) and 0.0990 for all 6261 data REM 507 parameters refined using 0 restraints END WGHT 0.1280 5.9689 REM Highest difference peak 0.566, deepest hole -0.405, 1-sigma level 0.074 Q1 1 1.4599 0.2786 1.0547 11.00000 0.05 0.57 Q2 1 1.3354 0.5189 1.0071 11.00000 0.05 0.54 Q3 1 1.2089 0.4219 1.0319 11.00000 0.05 0.35 Q4 1 1.3375 0.3386 1.1835 11.00000 0.05 0.34 Q5 1 1.4438 0.7415 0.9526 11.00000 0.05 0.30 Q6 1 0.6437 0.4793 1.3186 11.00000 0.05 0.25 Q7 1 0.7763 0.3008 1.0606 11.00000 0.05 0.25 Q8 1 0.9564 0.3359 1.2303 11.00000 0.05 0.25 Q9 1 1.2835 0.3646 1.0832 11.00000 0.05 0.25 Q10 1 1.1561 0.7062 0.9094 11.00000 0.05 0.24 Q11 1 1.1100 0.1582 1.1595 11.00000 0.05 0.24 Q12 1 1.3151 0.9071 0.8627 11.00000 0.05 0.23 Q13 1 1.2741 0.8909 0.8068 11.00000 0.05 0.23 Q14 1 0.8802 0.3038 1.1036 11.00000 0.05 0.23 Q15 1 1.3851 0.2525 1.0849 11.00000 0.05 0.23 Q16 1 0.6914 0.8793 0.6946 11.00000 0.05 0.23 Q17 1 1.3705 1.0192 1.0110 11.00000 0.05 0.22 Q18 1 1.0986 0.3195 1.1773 11.00000 0.05 0.22 Q19 1 1.5650 0.7690 0.8831 11.00000 0.05 0.22 Q20 1 1.5513 0.8207 0.9891 11.00000 0.05 0.22