+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - DOS/WIN95/NT VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + S92 started at 13:39:49 on 30-May-2001 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 01SRC496 in C2/c CELL 0.71073 20.5733 17.9742 25.3788 90 101.582 90 ZERR 8 0.0004 0.0003 0.0005 0 0.003 0 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N O UNIT 432 488 32 48 V = 9193.70 F(000) = 3688.0 Mu = 0.08 mm-1 Cell Wt = 6896.54 Rho = 1.246 SHEL 7 0.84 ACTA SIZE 0.05 0.05 0.01 TEMP -153 HTAB N1 N2_$1 EQIV $1 -x, -y+1, -z HTAB N3 N4_$2 EQIV $2 -x+1, -y+1, -z HTAB FMAP 2 PLAN 20 L.S. 4 WGHT 0.0777 0.0000 FVAR 0.12946 MOLE 1 N1 3 0.066247 0.577176 0.004459 11.00000 0.02658 0.03495 = 0.03029 -0.00324 0.00955 0.00751 AFIX 43 H1 2 0.023291 0.583063 0.002077 11.00000 -1.20000 AFIX 0 N2 3 0.087052 0.419346 0.023919 11.00000 0.02863 0.03285 = 0.02370 -0.00724 0.00619 -0.00264 O1 4 -0.129957 0.825566 0.189091 11.00000 0.02481 0.02666 = 0.02906 -0.00057 0.00230 0.00327 O2 4 0.024636 0.806342 0.191672 11.00000 0.02942 0.03191 = 0.02366 -0.00237 0.00750 0.00130 O3 4 0.169920 0.607416 0.045311 11.00000 0.02641 0.04634 = 0.04308 -0.00750 0.01309 0.00088 C1 1 -0.194617 0.850837 0.162438 11.00000 0.02204 0.03471 = 0.03808 0.00157 0.00289 0.00578 AFIX 23 H1A 2 -0.228893 0.830941 0.180988 11.00000 -1.20000 H1B 2 -0.204452 0.832978 0.124772 11.00000 -1.20000 AFIX 0 C2 1 -0.195280 0.934260 0.163576 11.00000 0.03556 0.02961 = 0.03553 0.01074 0.00807 0.00620 AFIX 23 H2A 2 -0.163427 0.952952 0.142179 11.00000 -1.20000 H2B 2 -0.179595 0.950956 0.201153 11.00000 -1.20000 AFIX 0 C3 1 -0.261911 0.968734 0.142263 11.00000 0.04548 0.04735 = 0.04982 0.00849 0.00354 0.01187 AFIX 33 H3A 2 -0.258155 1.023033 0.144691 11.00000 -1.50000 H3B 2 -0.293748 0.951486 0.163589 11.00000 -1.50000 H3C 2 -0.277285 0.954167 0.104610 11.00000 -1.50000 AFIX 0 C4 1 0.016775 0.882661 0.173120 11.00000 0.04280 0.03226 = 0.04323 -0.00736 0.01576 -0.00232 AFIX 23 H4A 2 -0.009685 0.910104 0.195317 11.00000 -1.20000 H4B 2 -0.008260 0.883188 0.135486 11.00000 -1.20000 AFIX 0 C5 1 0.081746 0.922078 0.175807 11.00000 0.04536 0.03892 = 0.03704 -0.00170 -0.00109 -0.00697 AFIX 23 H5A 2 0.110091 0.892231 0.156584 11.00000 -1.20000 H5B 2 0.104846 0.926292 0.213863 11.00000 -1.20000 AFIX 0 C6 1 0.072530 0.999010 0.151172 11.00000 0.06156 0.03735 = 0.05713 0.00406 -0.00143 -0.01172 AFIX 33 H6A 2 0.115974 1.022480 0.153290 11.00000 -1.50000 H6B 2 0.045727 1.029286 0.170857 11.00000 -1.50000 H6C 2 0.049922 0.995072 0.113419 11.00000 -1.50000 AFIX 0 C7 1 -0.125132 0.748245 0.191512 11.00000 0.01305 0.02249 = 0.02735 -0.00352 -0.00041 0.00247 C8 1 -0.140206 0.710744 0.235785 11.00000 0.01524 0.03134 = 0.02145 -0.00304 0.00074 -0.00170 C9 1 -0.137897 0.633697 0.236175 11.00000 0.03103 0.03747 = 0.03023 -0.00243 0.01201 -0.00497 AFIX 43 H9 2 -0.149896 0.607072 0.265123 11.00000 -1.20000 AFIX 0 C10 1 -0.118176 0.594947 0.194579 11.00000 0.03568 0.02270 = 0.03643 -0.00129 0.00425 -0.00270 AFIX 43 H10 2 -0.116497 0.542129 0.195198 11.00000 -1.20000 AFIX 0 C11 1 -0.101075 0.633665 0.152436 11.00000 0.02874 0.03045 = 0.02792 -0.01042 0.01003 -0.00458 AFIX 43 H11 2 -0.087822 0.606845 0.124103 11.00000 -1.20000 AFIX 0 C12 1 -0.102739 0.710380 0.150403 11.00000 0.01455 0.02537 = 0.02457 -0.00127 0.00168 -0.00120 C13 1 -0.077136 0.750656 0.106111 11.00000 0.02503 0.02991 = 0.02037 -0.00234 0.00536 0.00215 AFIX 23 H13A 2 -0.083445 0.804952 0.109312 11.00000 -1.20000 H13B 2 -0.102270 0.734373 0.070551 11.00000 -1.20000 AFIX 0 C14 1 -0.003801 0.733413 0.110757 11.00000 0.02537 0.03200 = 0.02147 0.00369 0.00658 -0.00130 C15 1 0.043782 0.758500 0.155198 11.00000 0.02295 0.02887 = 0.02181 -0.00028 0.00946 -0.00016 C16 1 0.109279 0.732253 0.164938 11.00000 0.02342 0.02666 = 0.01710 0.00277 0.00844 -0.00177 C17 1 0.128046 0.685431 0.127059 11.00000 0.02841 0.02159 = 0.03087 0.01478 0.01199 -0.00594 AFIX 23 H17A 2 0.146174 0.639712 0.146319 11.00000 -1.20000 H17B 2 0.165376 0.709979 0.114680 11.00000 -1.20000 AFIX 0 C18 1 0.083014 0.662680 0.080978 11.00000 0.01919 0.02437 = 0.02514 -0.00188 0.00222 -0.00323 C19 1 0.018072 0.686550 0.074092 11.00000 0.02262 0.02999 = 0.01936 -0.00082 0.00533 -0.00317 AFIX 43 H19 2 -0.012881 0.670459 0.043225 11.00000 -1.20000 AFIX 0 C20 1 0.110044 0.613636 0.042439 11.00000 0.02803 0.02904 = 0.02268 0.00546 0.00449 0.00452 C21 1 0.091119 0.528105 -0.032390 11.00000 0.03731 0.03500 = 0.02253 -0.00303 0.01105 0.00071 AFIX 23 H21A 2 0.124693 0.555242 -0.047937 11.00000 -1.20000 H21B 2 0.054070 0.514981 -0.062287 11.00000 -1.20000 AFIX 0 C22 1 0.121883 0.457330 -0.006693 11.00000 0.03201 0.03089 = 0.02100 -0.00423 0.00524 -0.00333 C23 1 0.181552 0.430628 -0.017077 11.00000 0.03439 0.03206 = 0.02892 0.00267 0.01257 -0.00401 AFIX 43 H23 2 0.205282 0.458681 -0.038736 11.00000 -1.20000 AFIX 0 C24 1 0.206201 0.363033 0.004273 11.00000 0.02895 0.04134 = 0.02956 -0.00318 0.01142 0.00044 AFIX 43 H24 2 0.246386 0.343528 -0.003041 11.00000 -1.20000 AFIX 0 C25 1 0.170918 0.324611 0.036490 11.00000 0.03107 0.03752 = 0.02923 -0.00168 0.00261 0.00356 AFIX 43 H25 2 0.186706 0.278346 0.052113 11.00000 -1.20000 AFIX 0 C26 1 0.112577 0.354443 0.045567 11.00000 0.03388 0.03069 = 0.02868 0.00316 0.00731 -0.00194 AFIX 43 H26 2 0.089042 0.328023 0.068228 11.00000 -1.20000 AFIX 0 C27 1 -0.156975 0.751733 0.282977 11.00000 0.02147 0.02934 = 0.02618 -0.00540 0.00414 0.00146 AFIX 23 H27A 2 -0.202773 0.739004 0.286370 11.00000 -1.20000 H27B 2 -0.155224 0.805968 0.276603 11.00000 -1.20000 AFIX 0 MOLE 2 N3 3 0.429647 0.420570 -0.005215 11.00000 0.02950 0.03231 = 0.02290 -0.00444 0.00834 -0.00168 AFIX 43 H3 2 0.472327 0.412948 -0.003206 11.00000 -1.20000 AFIX 0 N4 3 0.415931 0.581585 -0.018375 11.00000 0.02618 0.03269 = 0.03197 -0.00347 0.00912 -0.00073 O4 4 0.466659 0.199504 -0.197187 11.00000 0.02858 0.02937 = 0.01998 -0.00449 0.00446 -0.00039 O5 4 0.360207 0.180493 -0.314767 11.00000 0.02262 0.02439 = 0.02779 -0.00137 -0.00018 -0.00412 O6 4 0.324989 0.396930 -0.046847 11.00000 0.02727 0.05767 = 0.04439 -0.01734 0.01384 -0.00494 C28 1 0.442315 0.124374 -0.200120 11.00000 0.03477 0.02308 = 0.03567 -0.00395 0.00039 0.00271 AFIX 23 H28A 2 0.441928 0.104438 -0.236545 11.00000 -1.20000 H28B 2 0.396033 0.124486 -0.194582 11.00000 -1.20000 AFIX 0 C29 1 0.482866 0.074641 -0.159659 11.00000 0.02708 0.03557 = 0.03263 -0.00158 0.00664 -0.00151 AFIX 23 H29A 2 0.483248 0.094106 -0.123106 11.00000 -1.20000 H29B 2 0.529160 0.073953 -0.165157 11.00000 -1.20000 AFIX 0 C30 1 0.455041 -0.004710 -0.164259 11.00000 0.03641 0.03834 = 0.05854 -0.00255 -0.00526 0.00080 AFIX 33 H30A 2 0.482723 -0.036483 -0.137361 11.00000 -1.50000 H30B 2 0.455060 -0.024181 -0.200325 11.00000 -1.50000 H30C 2 0.409548 -0.004206 -0.158034 11.00000 -1.50000 AFIX 0 C31 1 0.301063 0.165579 -0.354698 11.00000 0.01991 0.03706 = 0.03364 -0.00304 -0.00198 -0.00047 AFIX 23 H31A 2 0.307936 0.180340 -0.390763 11.00000 -1.20000 H31B 2 0.263302 0.194480 -0.346582 11.00000 -1.20000 AFIX 0 C32 1 0.286303 0.083074 -0.353802 11.00000 0.03540 0.04469 = 0.03340 -0.00433 0.00485 -0.00306 AFIX 23 H32A 2 0.248396 0.071512 -0.383391 11.00000 -1.20000 H32B 2 0.325266 0.055047 -0.360508 11.00000 -1.20000 AFIX 0 C33 1 0.270070 0.057046 -0.301296 11.00000 0.04219 0.03943 = 0.05457 0.00043 0.02311 0.00477 AFIX 33 H33A 2 0.261293 0.003423 -0.303147 11.00000 -1.50000 H33B 2 0.230705 0.083424 -0.294864 11.00000 -1.50000 H33C 2 0.307687 0.067418 -0.271834 11.00000 -1.50000 AFIX 0 C34 1 0.374095 0.256077 -0.310023 11.00000 0.01836 0.02102 = 0.02700 0.00104 -0.00146 0.00052 C35 1 0.406743 0.290736 -0.347237 11.00000 0.02504 0.02804 = 0.02095 0.00106 0.00125 0.00484 C36 1 0.419202 0.366067 -0.341926 11.00000 0.03061 0.03047 = 0.03459 0.00721 0.01240 -0.00073 AFIX 43 H36 2 0.440563 0.390180 -0.367116 11.00000 -1.20000 AFIX 0 C37 1 0.401605 0.407565 -0.301141 11.00000 0.04661 0.02962 = 0.03838 0.01163 0.01518 0.00137 AFIX 43 H37 2 0.409683 0.459613 -0.298714 11.00000 -1.20000 AFIX 0 C38 1 0.371728 0.371311 -0.263636 11.00000 0.03268 0.02778 = 0.02990 -0.00513 0.00150 0.00550 AFIX 43 H38 2 0.360313 0.399128 -0.234983 11.00000 -1.20000 AFIX 0 C39 1 0.358275 0.295835 -0.267082 11.00000 0.02171 0.02783 = 0.01759 -0.00350 0.00063 -0.00045 C40 1 0.333197 0.258332 -0.221239 11.00000 0.02280 0.03034 = 0.03152 -0.00145 0.00868 0.00165 AFIX 23 H40A 2 0.289205 0.278927 -0.218997 11.00000 -1.20000 H40B 2 0.327880 0.204339 -0.228555 11.00000 -1.20000 AFIX 0 C41 1 0.380897 0.270211 -0.168120 11.00000 0.02096 0.02686 = 0.02095 0.00064 0.00703 -0.00544 C42 1 0.446364 0.243983 -0.159184 11.00000 0.03533 0.02364 = 0.01817 0.00045 0.01303 0.00009 C43 1 0.494058 0.265819 -0.114103 11.00000 0.01695 0.02395 = 0.02052 0.00013 0.00345 0.00258 C44 1 0.473589 0.311725 -0.076719 11.00000 0.02370 0.03227 = 0.02087 -0.00143 0.00277 -0.00518 AFIX 43 H44 2 0.505026 0.326698 -0.045805 11.00000 -1.20000 AFIX 0 C45 1 0.408604 0.336538 -0.082998 11.00000 0.02851 0.03412 = 0.02318 -0.00191 0.01418 -0.00213 C46 1 0.363223 0.315832 -0.128666 11.00000 0.02210 0.02870 = 0.02688 -0.00248 0.00671 -0.00073 AFIX 43 H46 2 0.318806 0.333142 -0.133301 11.00000 -1.20000 AFIX 0 C47 1 0.384262 0.386733 -0.044218 11.00000 0.02562 0.03306 = 0.02633 -0.00265 0.01026 -0.00625 C48 1 0.407029 0.469619 0.033285 11.00000 0.03942 0.03596 = 0.02214 -0.00881 0.00691 0.00210 AFIX 23 H48A 2 0.444804 0.479698 0.063325 11.00000 -1.20000 H48B 2 0.372580 0.443350 0.048346 11.00000 -1.20000 AFIX 0 C49 1 0.378833 0.543366 0.009997 11.00000 0.03267 0.02402 = 0.02110 -0.00105 0.00724 -0.00546 C50 1 0.319722 0.570284 0.019494 11.00000 0.02787 0.03934 = 0.02766 0.00207 0.01052 -0.00299 AFIX 43 H50 2 0.294430 0.541852 0.039715 11.00000 -1.20000 AFIX 0 C51 1 0.297462 0.639157 -0.000686 11.00000 0.03191 0.03859 = 0.03473 -0.00186 0.00825 0.00525 AFIX 43 H51 2 0.257299 0.659260 0.006239 11.00000 -1.20000 AFIX 0 C52 1 0.334522 0.678282 -0.031070 11.00000 0.02691 0.03462 = 0.02515 0.00223 0.00440 -0.00423 AFIX 43 H52 2 0.320053 0.725322 -0.046044 11.00000 -1.20000 AFIX 0 C53 1 0.392259 0.647745 -0.039006 11.00000 0.02739 0.03195 = 0.02373 -0.00109 0.00665 -0.00392 AFIX 43 H53 2 0.417390 0.674499 -0.060291 11.00000 -1.20000 AFIX 0 C54 1 0.566269 0.246030 -0.110782 11.00000 0.02304 0.03772 = 0.02211 -0.00189 0.00262 0.00117 AFIX 23 H54A 2 0.570509 0.192143 -0.117428 11.00000 -1.20000 H54B 2 0.592072 0.257503 -0.074398 11.00000 -1.20000 HKLF 4 Covalent radii and connectivity table for 01SRC496 in C2/c C 0.770 H 0.320 N 0.700 O 0.660 N1 - C20 C21 N2 - C22 C26 O1 - C7 C1 O2 - C15 C4 O3 - C20 C1 - O1 C2 C2 - C1 C3 C3 - C2 C4 - O2 C5 C5 - C4 C6 C6 - C5 C7 - O1 C8 C12 C8 - C9 C7 C27 C9 - C8 C10 C10 - C11 C9 C11 - C10 C12 C12 - C11 C7 C13 C13 - C12 C14 C14 - C19 C15 C13 C15 - O2 C16 C14 C16 - C17 C15 C27_$3 C17 - C16 C18 C18 - C19 C17 C20 C19 - C18 C14 C20 - O3 N1 C18 C21 - N1 C22 C22 - N2 C23 C21 C23 - C24 C22 C24 - C25 C23 C25 - C26 C24 C26 - N2 C25 C27 - C8 C16_$3 N3 - C47 C48 N4 - C49 C53 O4 - C42 C28 O5 - C34 C31 O6 - C47 C28 - O4 C29 C29 - C28 C30 C30 - C29 C31 - O5 C32 C32 - C33 C31 C33 - C32 C34 - O5 C39 C35 C35 - C36 C34 C54_$4 C36 - C35 C37 C37 - C36 C38 C38 - C39 C37 C39 - C38 C34 C40 C40 - C41 C39 C41 - C46 C42 C40 C42 - O4 C41 C43 C43 - C44 C42 C54 C44 - C43 C45 C45 - C46 C44 C47 C46 - C45 C41 C47 - O6 N3 C45 C48 - N3 C49 C49 - N4 C50 C48 C50 - C49 C51 C51 - C52 C50 C52 - C53 C51 C53 - N4 C52 C54 - C43 C35_$4 Operators for generating equivalent atoms: $1 -x, -y+1, -z $2 -x+1, -y+1, -z $3 -x, y, -z+1/2 $4 -x+1, y, -z-1/2 63765 Reflections read, of which 10194 rejected -24 =< h =< 24, -21 =< k =< 21, -30 =< l =< 30, 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) 8 12 1 64.23 3.37 11 61.70 -13 11 5 7.03 5.37 7 49.01 -6 18 5 45.16 8.39 5 42.53 16 2 6 35.25 4.78 9 30.18 -15 9 6 2.15 5.51 7 46.23 12 10 6 49.32 9.43 4 109.34 10 10 9 17.46 7.28 4 47.13 3 11 11 31.84 3.79 9 32.39 8 10 12 18.30 7.07 4 53.26 -3 17 12 11.67 10.52 4 55.78 14 8 14 15.05 4.76 3 29.25 -1 11 16 21.13 3.93 8 23.74 -13 5 17 11.81 8.11 5 81.88 13 Inconsistent equivalents 8120 Unique reflections, of which 0 suppressed R(int) = 0.2019 R(sigma) = 0.1536 Friedel opposites merged Maximum memory for data reduction = 5498 / 96757 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 = 7209 / 780596 wR2 = 0.1886 before cycle 1 for 8120 data and 577 / 577 parameters GooF = S = 0.949; Restrained GooF = 0.949 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0777 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12998 0.00029 1.773 OSF Mean shift/esd = 0.347 Maximum = 1.987 for x C11 Max. shift = 0.008 A for C11 Max. dU = 0.001 for C2 Least-squares cycle 2 Maximum vector length = 511 Memory required = 7209 / 780596 wR2 = 0.1867 before cycle 2 for 8120 data and 577 / 577 parameters GooF = S = 0.943; Restrained GooF = 0.943 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0777 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.13002 0.00029 0.152 OSF Mean shift/esd = 0.124 Maximum = 0.651 for x C11 Max. shift = 0.003 A for C11 Max. dU = 0.001 for C6 Least-squares cycle 3 Maximum vector length = 511 Memory required = 7209 / 780596 wR2 = 0.1865 before cycle 3 for 8120 data and 577 / 577 parameters GooF = S = 0.942; Restrained GooF = 0.942 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0777 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.13008 0.00029 0.194 OSF Mean shift/esd = 0.017 Maximum = 0.194 for OSF Max. shift = 0.000 A for C6 Max. dU = 0.000 for C6 Least-squares cycle 4 Maximum vector length = 511 Memory required = 7209 / 780596 wR2 = 0.1866 before cycle 4 for 8120 data and 577 / 577 parameters GooF = S = 0.942; Restrained GooF = 0.942 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0777 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.13008 0.00029 0.021 OSF Mean shift/esd = 0.005 Maximum = -0.027 for U23 C21 Max. shift = 0.000 A for C47 Max. dU = 0.000 for C40 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 0.0233 0.5829 0.0020 43 0.880 0.000 N1 C20 C21 H1A -0.2288 0.8305 0.1812 23 0.990 0.000 C1 O1 C2 H1B -0.2046 0.8327 0.1249 23 0.990 0.000 C1 O1 C2 H2A -0.1634 0.9529 0.1426 23 0.990 0.000 C2 C1 C3 H2B -0.1799 0.9506 0.2015 23 0.990 0.000 C2 C1 C3 H3A -0.2583 1.0231 0.1449 33 0.980 0.000 C3 C2 H3A H3B -0.2940 0.9516 0.1637 33 0.980 0.000 C3 C2 H3A H3C -0.2774 0.9542 0.1047 33 0.980 0.000 C3 C2 H3A H4A -0.0096 0.9101 0.1954 23 0.990 0.000 C4 O2 C5 H4B -0.0082 0.8833 0.1355 23 0.990 0.000 C4 O2 C5 H5A 0.1099 0.8922 0.1565 23 0.990 0.000 C5 C4 C6 H5B 0.1048 0.9260 0.2139 23 0.990 0.000 C5 C4 C6 H6A 0.1158 1.0226 0.1534 33 0.980 0.000 C6 C5 H6A H6B 0.0456 1.0294 0.1711 33 0.980 0.000 C6 C5 H6A H6C 0.0497 0.9954 0.1136 33 0.980 0.000 C6 C5 H6A H9 -0.1498 0.6070 0.2650 43 0.950 0.000 C9 C8 C10 H10 -0.1162 0.5421 0.1953 43 0.950 0.000 C10 C11 C9 H11 -0.0869 0.6068 0.1244 43 0.950 0.000 C11 C10 C12 H13A -0.0832 0.8051 0.1095 23 0.990 0.000 C13 C12 C14 H13B -0.1021 0.7346 0.0707 23 0.990 0.000 C13 C12 C14 H17A 0.1460 0.6399 0.1465 23 0.990 0.000 C17 C16 C18 H17B 0.1654 0.7101 0.1149 23 0.990 0.000 C17 C16 C18 H19 -0.0130 0.6705 0.0433 43 0.950 0.000 C19 C18 C14 H21A 0.1247 0.5551 -0.0479 23 0.990 0.000 C21 N1 C22 H21B 0.0540 0.5149 -0.0622 23 0.990 0.000 C21 N1 C22 H23 0.2052 0.4589 -0.0387 43 0.950 0.000 C23 C24 C22 H24 0.2462 0.3435 -0.0033 43 0.950 0.000 C24 C25 C23 H25 0.1867 0.2785 0.0522 43 0.950 0.000 C25 C26 C24 H26 0.0888 0.3280 0.0679 43 0.950 0.000 C26 N2 C25 H27A -0.2028 0.7384 0.2866 23 0.990 0.000 C27 C8 C16_$3 H27B -0.1558 0.8058 0.2767 23 0.990 0.000 C27 C8 C16_$3 H3 0.4722 0.4132 -0.0032 43 0.880 0.000 N3 C47 C48 H28A 0.4421 0.1044 -0.2366 23 0.990 0.000 C28 O4 C29 H28B 0.3960 0.1243 -0.1947 23 0.990 0.000 C28 O4 C29 H29A 0.4833 0.0943 -0.1232 23 0.990 0.000 C29 C28 C30 H29B 0.5291 0.0738 -0.1653 23 0.990 0.000 C29 C28 C30 H30A 0.4823 -0.0365 -0.1375 33 0.980 0.000 C30 C29 H30A H30B 0.4546 -0.0241 -0.2004 33 0.980 0.000 C30 C29 H30A H30C 0.4092 -0.0039 -0.1580 33 0.980 0.000 C30 C29 H30A H31A 0.3075 0.1805 -0.3907 23 0.990 0.000 C31 O5 C32 H31B 0.2632 0.1944 -0.3463 23 0.990 0.000 C31 O5 C32 H32A 0.2484 0.0713 -0.3834 23 0.990 0.000 C32 C33 C31 H32B 0.3253 0.0550 -0.3604 23 0.990 0.000 C32 C33 C31 H33A 0.2613 0.0033 -0.3033 33 0.980 0.000 C33 C32 H33A H33B 0.2307 0.0833 -0.2950 33 0.980 0.000 C33 C32 H33A H33C 0.3077 0.0673 -0.2719 33 0.980 0.000 C33 C32 H33A H36 0.4404 0.3903 -0.3672 43 0.950 0.000 C36 C35 C37 H37 0.4095 0.4595 -0.2985 43 0.950 0.000 C37 C36 C38 H38 0.3601 0.3991 -0.2351 43 0.950 0.000 C38 C39 C37 H40A 0.2892 0.2790 -0.2192 23 0.990 0.000 C40 C41 C39 H40B 0.3279 0.2044 -0.2286 23 0.990 0.000 C40 C41 C39 H44 0.5048 0.3266 -0.0456 43 0.950 0.000 C44 C43 C45 H46 0.3187 0.3332 -0.1333 43 0.950 0.000 C46 C45 C41 H48A 0.4447 0.4795 0.0631 23 0.990 0.000 C48 N3 C49 H48B 0.3724 0.4432 0.0480 23 0.990 0.000 C48 N3 C49 H50 0.2942 0.5419 0.0395 43 0.950 0.000 C50 C49 C51 H51 0.2572 0.6593 0.0063 43 0.950 0.000 C51 C52 C50 H52 0.3200 0.7255 -0.0460 43 0.950 0.000 C52 C53 C51 H53 0.4175 0.6744 -0.0602 43 0.950 0.000 C53 N4 C52 H54A 0.5706 0.1922 -0.1174 23 0.990 0.000 C54 C43 C35_$4 H54B 0.5921 0.2577 -0.0745 23 0.990 0.000 C54 C43 C35_$4 01SRC496 in C2/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq N1 0.06627 0.57708 0.00444 1.00000 0.02521 0.03471 0.03017 -0.00508 0.00809 0.00734 0.02968 0.00582 0.00016 0.00017 0.00013 0.00000 0.00208 0.00212 0.00224 0.00186 0.00179 0.00171 0.00090 H1 0.02330 0.58292 0.00202 1.00000 0.03561 0.00000 0.00000 N2 0.08704 0.41945 0.02397 1.00000 0.02869 0.03041 0.02446 -0.00676 0.00598 -0.00205 0.02776 0.00543 0.00016 0.00018 0.00013 0.00000 0.00208 0.00216 0.00216 0.00178 0.00175 0.00176 0.00088 O1 -0.12986 0.82563 0.18907 1.00000 0.02427 0.02633 0.02998 0.00012 0.00141 0.00403 0.02742 0.00434 0.00012 0.00013 0.00010 0.00000 0.00157 0.00166 0.00177 0.00134 0.00134 0.00130 0.00072 O2 0.02467 0.80627 0.19165 1.00000 0.02864 0.03163 0.02447 -0.00243 0.00760 0.00143 0.02793 0.00452 0.00012 0.00014 0.00010 0.00000 0.00167 0.00174 0.00171 0.00140 0.00139 0.00129 0.00073 O3 0.17004 0.60734 0.04527 1.00000 0.02785 0.04521 0.04191 -0.00720 0.01268 0.00103 0.03753 0.00488 0.00014 0.00015 0.00011 0.00000 0.00182 0.00192 0.00199 0.00154 0.00156 0.00149 0.00080 C1 -0.19470 0.85052 0.16257 1.00000 0.02091 0.03435 0.04097 0.00405 0.00319 0.00534 0.03250 0.00717 0.00018 0.00021 0.00017 0.00000 0.00241 0.00259 0.00287 0.00224 0.00212 0.00197 0.00113 H1A -0.22882 0.83045 0.18122 1.00000 0.03900 0.00000 0.00000 H1B -0.20463 0.83274 0.12489 1.00000 0.03900 0.00000 0.00000 C2 -0.19539 0.93409 0.16389 1.00000 0.03594 0.03069 0.03870 0.01150 0.00586 0.00755 0.03534 0.00754 0.00020 0.00020 0.00017 0.00000 0.00268 0.00255 0.00286 0.00225 0.00227 0.00212 0.00116 H2A -0.16340 0.95288 0.14265 1.00000 0.04241 0.00000 0.00000 H2B -0.17985 0.95063 0.20152 1.00000 0.04241 0.00000 0.00000 C3 -0.26211 0.96877 0.14242 1.00000 0.04571 0.04854 0.05183 0.00730 0.00216 0.01339 0.04976 0.00803 0.00021 0.00024 0.00018 0.00000 0.00305 0.00297 0.00323 0.00262 0.00254 0.00247 0.00136 H3A -0.25828 1.02306 0.14487 1.00000 0.07463 0.00000 0.00000 H3B -0.29404 0.95157 0.16367 1.00000 0.07463 0.00000 0.00000 H3C -0.27740 0.95423 0.10475 1.00000 0.07463 0.00000 0.00000 C4 0.01683 0.88272 0.17316 1.00000 0.04348 0.03387 0.04438 -0.00853 0.01649 -0.00191 0.03951 0.00771 0.00021 0.00022 0.00018 0.00000 0.00295 0.00284 0.00309 0.00236 0.00241 0.00228 0.00121 H4A -0.00958 0.91013 0.19540 1.00000 0.04741 0.00000 0.00000 H4B -0.00824 0.88332 0.13553 1.00000 0.04741 0.00000 0.00000 C5 0.08159 0.92198 0.17583 1.00000 0.04473 0.03824 0.04063 -0.00440 -0.00230 -0.00661 0.04272 0.00735 0.00021 0.00023 0.00018 0.00000 0.00299 0.00282 0.00294 0.00236 0.00241 0.00237 0.00127 H5A 0.10987 0.89220 0.15649 1.00000 0.05126 0.00000 0.00000 H5B 0.10477 0.92604 0.21387 1.00000 0.05126 0.00000 0.00000 C6 0.07237 0.99919 0.15131 1.00000 0.06432 0.03529 0.05951 0.00533 -0.00763 -0.01081 0.05584 0.00791 0.00023 0.00023 0.00019 0.00000 0.00357 0.00294 0.00348 0.00258 0.00288 0.00250 0.00151 H6A 0.11582 1.02264 0.15343 1.00000 0.08376 0.00000 0.00000 H6B 0.04563 1.02939 0.17109 1.00000 0.08376 0.00000 0.00000 H6C 0.04971 0.99541 0.11356 1.00000 0.08376 0.00000 0.00000 C7 -0.12503 0.74822 0.19144 1.00000 0.01237 0.02285 0.02583 -0.00374 -0.00004 0.00292 0.02089 0.00639 0.00017 0.00020 0.00016 0.00000 0.00220 0.00249 0.00272 0.00216 0.00196 0.00185 0.00102 C8 -0.14034 0.71088 0.23584 1.00000 0.01460 0.02955 0.02179 -0.00302 0.00029 -0.00033 0.02245 0.00656 0.00018 0.00022 0.00016 0.00000 0.00221 0.00262 0.00265 0.00214 0.00193 0.00190 0.00103 C9 -0.13781 0.63370 0.23613 1.00000 0.02874 0.03850 0.02776 -0.00245 0.01130 -0.00394 0.03088 0.00707 0.00019 0.00023 0.00017 0.00000 0.00252 0.00291 0.00278 0.00231 0.00211 0.00210 0.00111 H9 -0.14984 0.60703 0.26504 1.00000 0.03706 0.00000 0.00000 C10 -0.11790 0.59488 0.19466 1.00000 0.03855 0.02235 0.03646 0.00009 0.00407 -0.00321 0.03293 0.00714 0.00020 0.00022 0.00017 0.00000 0.00273 0.00242 0.00295 0.00229 0.00234 0.00208 0.00116 H10 -0.11623 0.54206 0.19533 1.00000 0.03952 0.00000 0.00000 C11 -0.10057 0.63354 0.15253 1.00000 0.03016 0.02987 0.02578 -0.00887 0.00959 -0.00290 0.02805 0.00675 0.00019 0.00022 0.00016 0.00000 0.00254 0.00265 0.00263 0.00217 0.00207 0.00202 0.00106 H11 -0.08689 0.60676 0.12436 1.00000 0.03366 0.00000 0.00000 C12 -0.10272 0.71066 0.15044 1.00000 0.01428 0.02536 0.02265 -0.00141 0.00284 -0.00169 0.02088 0.00655 0.00018 0.00021 0.00016 0.00000 0.00213 0.00250 0.00250 0.00209 0.00188 0.00184 0.00098 C13 -0.07692 0.75083 0.10629 1.00000 0.02363 0.02893 0.02105 -0.00208 0.00248 0.00263 0.02482 0.00676 0.00018 0.00021 0.00015 0.00000 0.00234 0.00241 0.00247 0.00203 0.00198 0.00192 0.00104 H13A -0.08318 0.80513 0.10952 1.00000 0.02978 0.00000 0.00000 H13B -0.10207 0.73464 0.07072 1.00000 0.02978 0.00000 0.00000 C14 -0.00392 0.73371 0.11078 1.00000 0.02478 0.03129 0.02056 0.00401 0.00552 -0.00163 0.02541 0.00692 0.00019 0.00021 0.00015 0.00000 0.00250 0.00253 0.00253 0.00212 0.00210 0.00199 0.00106 C15 0.04367 0.75857 0.15503 1.00000 0.02323 0.02834 0.02147 -0.00047 0.00986 0.00030 0.02359 0.00707 0.00019 0.00021 0.00016 0.00000 0.00240 0.00250 0.00250 0.00208 0.00202 0.00195 0.00102 C16 0.10926 0.73250 0.16501 1.00000 0.02355 0.02634 0.01627 0.00177 0.00694 -0.00081 0.02164 0.00670 0.00019 0.00021 0.00015 0.00000 0.00238 0.00236 0.00238 0.00201 0.00195 0.00194 0.00099 C17 0.12799 0.68563 0.12718 1.00000 0.02967 0.01883 0.03185 0.01601 0.01352 -0.00782 0.02576 0.00687 0.00019 0.00020 0.00016 0.00000 0.00245 0.00229 0.00276 0.00208 0.00220 0.00189 0.00107 H17A 0.14599 0.63989 0.14647 1.00000 0.03091 0.00000 0.00000 H17B 0.16543 0.71008 0.11489 1.00000 0.03091 0.00000 0.00000 C18 0.08302 0.66285 0.08091 1.00000 0.02036 0.02314 0.02330 -0.00106 0.00102 -0.00351 0.02274 0.00654 0.00018 0.00020 0.00015 0.00000 0.00236 0.00233 0.00256 0.00200 0.00202 0.00191 0.00103 C19 0.01796 0.68667 0.07408 1.00000 0.02200 0.03027 0.01909 -0.00007 0.00544 -0.00242 0.02360 0.00690 0.00019 0.00020 0.00015 0.00000 0.00240 0.00249 0.00250 0.00204 0.00198 0.00195 0.00104 H19 -0.01304 0.67046 0.04328 1.00000 0.02832 0.00000 0.00000 C20 0.10991 0.61372 0.04245 1.00000 0.02747 0.02964 0.02352 0.00577 0.00470 0.00400 0.02693 0.00761 0.00021 0.00022 0.00016 0.00000 0.00269 0.00257 0.00268 0.00213 0.00222 0.00215 0.00108 C21 0.09109 0.52803 -0.03232 1.00000 0.03633 0.03673 0.01919 -0.00202 0.00858 0.00451 0.03033 0.00719 0.00020 0.00022 0.00015 0.00000 0.00266 0.00264 0.00251 0.00221 0.00211 0.00215 0.00110 H21A 0.12468 0.55515 -0.04787 1.00000 0.03640 0.00000 0.00000 H21B 0.05404 0.51495 -0.06223 1.00000 0.03640 0.00000 0.00000 C22 0.12183 0.45719 -0.00671 1.00000 0.03006 0.02999 0.02206 -0.00643 0.00480 -0.00178 0.02743 0.00670 0.00021 0.00022 0.00016 0.00000 0.00274 0.00265 0.00276 0.00216 0.00222 0.00219 0.00111 C23 0.18143 0.43071 -0.01710 1.00000 0.03488 0.03313 0.02711 0.00326 0.01254 -0.00307 0.03083 0.00697 0.00021 0.00022 0.00016 0.00000 0.00276 0.00273 0.00271 0.00223 0.00223 0.00221 0.00111 H23 0.20516 0.45890 -0.03869 1.00000 0.03699 0.00000 0.00000 C24 0.20613 0.36303 0.00413 1.00000 0.02800 0.04168 0.02955 -0.00228 0.01200 0.00076 0.03221 0.00705 0.00020 0.00023 0.00016 0.00000 0.00263 0.00291 0.00282 0.00238 0.00224 0.00226 0.00113 H24 0.24623 0.34347 -0.00330 1.00000 0.03865 0.00000 0.00000 C25 0.17087 0.32469 0.03643 1.00000 0.03111 0.03575 0.02919 -0.00281 0.00138 0.00429 0.03267 0.00692 0.00021 0.00024 0.00017 0.00000 0.00273 0.00273 0.00283 0.00231 0.00228 0.00230 0.00115 H25 0.18671 0.27851 0.05217 1.00000 0.03920 0.00000 0.00000 C26 0.11245 0.35453 0.04539 1.00000 0.03584 0.03150 0.02822 0.00182 0.00918 -0.00282 0.03147 0.00695 0.00021 0.00022 0.00016 0.00000 0.00288 0.00272 0.00273 0.00225 0.00226 0.00217 0.00112 H26 0.08877 0.32796 0.06787 1.00000 0.03777 0.00000 0.00000 C27 -0.15712 0.75157 0.28307 1.00000 0.02041 0.02891 0.02690 -0.00489 0.00416 0.00235 0.02549 0.00665 0.00019 0.00021 0.00015 0.00000 0.00226 0.00240 0.00260 0.00203 0.00199 0.00186 0.00105 H27A -0.20279 0.73845 0.28658 1.00000 0.03059 0.00000 0.00000 H27B -0.15576 0.80583 0.27667 1.00000 0.03059 0.00000 0.00000 N3 0.42954 0.42058 -0.00521 1.00000 0.02863 0.03296 0.02312 -0.00631 0.00894 -0.00165 0.02772 0.00557 0.00016 0.00017 0.00012 0.00000 0.00213 0.00206 0.00209 0.00177 0.00174 0.00169 0.00088 H3 0.47225 0.41317 -0.00323 1.00000 0.03326 0.00000 0.00000 N4 0.41613 0.58151 -0.01851 1.00000 0.02756 0.03041 0.03067 -0.00093 0.00730 0.00084 0.02934 0.00564 0.00016 0.00019 0.00013 0.00000 0.00208 0.00214 0.00225 0.00182 0.00178 0.00176 0.00089 O4 0.46669 0.19962 -0.19714 1.00000 0.02692 0.02786 0.02240 -0.00385 0.00538 -0.00146 0.02567 0.00442 0.00012 0.00014 0.00010 0.00000 0.00161 0.00165 0.00166 0.00135 0.00134 0.00127 0.00071 O5 0.36034 0.18046 -0.31472 1.00000 0.02272 0.02500 0.02588 -0.00033 -0.00015 -0.00334 0.02524 0.00422 0.00012 0.00013 0.00010 0.00000 0.00155 0.00161 0.00168 0.00129 0.00132 0.00125 0.00070 O6 0.32499 0.39686 -0.04681 1.00000 0.02656 0.05765 0.04640 -0.01668 0.01436 -0.00410 0.04255 0.00490 0.00014 0.00016 0.00012 0.00000 0.00184 0.00214 0.00209 0.00166 0.00160 0.00157 0.00086 C28 0.44235 0.12431 -0.20017 1.00000 0.03602 0.02480 0.03724 -0.00368 0.00025 0.00322 0.03368 0.00707 0.00020 0.00020 0.00017 0.00000 0.00269 0.00247 0.00281 0.00213 0.00222 0.00206 0.00114 H28A 0.44208 0.10441 -0.23658 1.00000 0.04041 0.00000 0.00000 H28B 0.39604 0.12435 -0.19470 1.00000 0.04041 0.00000 0.00000 C29 0.48285 0.07471 -0.15971 1.00000 0.02860 0.03562 0.03445 -0.00024 0.00502 0.00099 0.03308 0.00708 0.00019 0.00021 0.00016 0.00000 0.00251 0.00267 0.00271 0.00224 0.00212 0.00211 0.00111 H29A 0.48332 0.09425 -0.12316 1.00000 0.03969 0.00000 0.00000 H29B 0.52913 0.07383 -0.16525 1.00000 0.03969 0.00000 0.00000 C30 0.45467 -0.00461 -0.16432 1.00000 0.04069 0.03741 0.05886 -0.00107 -0.00667 -0.00045 0.04797 0.00750 0.00021 0.00023 0.00018 0.00000 0.00296 0.00298 0.00346 0.00246 0.00259 0.00228 0.00141 H30A 0.48227 -0.03652 -0.13746 1.00000 0.07196 0.00000 0.00000 H30B 0.45455 -0.02409 -0.20041 1.00000 0.07196 0.00000 0.00000 H30C 0.40921 -0.00388 -0.15804 1.00000 0.07196 0.00000 0.00000 C31 0.30087 0.16560 -0.35460 1.00000 0.02266 0.03484 0.03464 -0.00312 -0.00018 -0.00260 0.03154 0.00642 0.00018 0.00021 0.00016 0.00000 0.00235 0.00264 0.00276 0.00212 0.00209 0.00204 0.00114 H31A 0.30751 0.18051 -0.39070 1.00000 0.03785 0.00000 0.00000 H31B 0.26316 0.19438 -0.34628 1.00000 0.03785 0.00000 0.00000 C32 0.28628 0.08295 -0.35375 1.00000 0.03517 0.04484 0.03223 -0.00370 0.00434 -0.00292 0.03775 0.00727 0.00021 0.00023 0.00017 0.00000 0.00277 0.00292 0.00288 0.00230 0.00229 0.00223 0.00120 H32A 0.24844 0.07130 -0.38336 1.00000 0.04530 0.00000 0.00000 H32B 0.32533 0.05504 -0.36041 1.00000 0.04530 0.00000 0.00000 C33 0.27006 0.05694 -0.30139 1.00000 0.04078 0.03922 0.05444 -0.00090 0.01923 0.00431 0.04346 0.00804 0.00021 0.00023 0.00018 0.00000 0.00287 0.00276 0.00338 0.00245 0.00254 0.00221 0.00126 H33A 0.26129 0.00332 -0.30326 1.00000 0.06519 0.00000 0.00000 H33B 0.23069 0.08331 -0.29496 1.00000 0.06519 0.00000 0.00000 H33C 0.30767 0.06730 -0.27191 1.00000 0.06519 0.00000 0.00000 C34 0.37403 0.25636 -0.31011 1.00000 0.02003 0.02076 0.02595 0.00221 -0.00219 0.00087 0.02319 0.00669 0.00018 0.00021 0.00017 0.00000 0.00239 0.00246 0.00277 0.00215 0.00209 0.00193 0.00106 C35 0.40665 0.29043 -0.34724 1.00000 0.02405 0.03069 0.01960 0.00142 -0.00045 0.00303 0.02545 0.00683 0.00019 0.00022 0.00016 0.00000 0.00244 0.00269 0.00252 0.00215 0.00204 0.00204 0.00105 C36 0.41909 0.36610 -0.34195 1.00000 0.03036 0.03069 0.03596 0.00709 0.01149 -0.00159 0.03166 0.00739 0.00019 0.00023 0.00017 0.00000 0.00268 0.00276 0.00299 0.00229 0.00222 0.00206 0.00113 H36 0.44037 0.39032 -0.36715 1.00000 0.03799 0.00000 0.00000 C37 0.40140 0.40745 -0.30100 1.00000 0.04865 0.02960 0.03846 0.01075 0.01501 0.00154 0.03803 0.00810 0.00021 0.00025 0.00018 0.00000 0.00309 0.00270 0.00307 0.00241 0.00255 0.00224 0.00122 H37 0.40947 0.45949 -0.29850 1.00000 0.04563 0.00000 0.00000 C38 0.37162 0.37130 -0.26366 1.00000 0.03270 0.02559 0.03105 -0.00538 0.00081 0.00399 0.03056 0.00690 0.00019 0.00021 0.00017 0.00000 0.00261 0.00262 0.00285 0.00220 0.00221 0.00203 0.00114 H38 0.36006 0.39911 -0.23506 1.00000 0.03667 0.00000 0.00000 C39 0.35836 0.29570 -0.26709 1.00000 0.02204 0.02691 0.01679 -0.00110 0.00116 0.00010 0.02229 0.00678 0.00018 0.00022 0.00015 0.00000 0.00236 0.00254 0.00252 0.00206 0.00197 0.00190 0.00102 C40 0.33322 0.25842 -0.22136 1.00000 0.02286 0.02965 0.03057 -0.00245 0.00451 0.00220 0.02781 0.00669 0.00019 0.00021 0.00015 0.00000 0.00233 0.00242 0.00270 0.00208 0.00207 0.00193 0.00108 H40A 0.28920 0.27904 -0.21925 1.00000 0.03337 0.00000 0.00000 H40B 0.32791 0.20442 -0.22864 1.00000 0.03337 0.00000 0.00000 C41 0.38080 0.27036 -0.16805 1.00000 0.01917 0.02522 0.02315 0.00165 0.00653 -0.00510 0.02220 0.00669 0.00019 0.00020 0.00015 0.00000 0.00228 0.00235 0.00254 0.00207 0.00198 0.00188 0.00100 C42 0.44643 0.24396 -0.15916 1.00000 0.03449 0.02259 0.01876 -0.00079 0.01318 -0.00011 0.02418 0.00703 0.00020 0.00021 0.00015 0.00000 0.00271 0.00244 0.00249 0.00197 0.00214 0.00199 0.00104 C43 0.49387 0.26575 -0.11414 1.00000 0.01637 0.02383 0.02140 -0.00153 0.00241 0.00158 0.02072 0.00663 0.00018 0.00020 0.00015 0.00000 0.00218 0.00233 0.00250 0.00203 0.00194 0.00184 0.00099 C44 0.47345 0.31175 -0.07661 1.00000 0.02703 0.03108 0.02012 -0.00181 0.00216 -0.00528 0.02643 0.00694 0.00019 0.00021 0.00016 0.00000 0.00253 0.00254 0.00253 0.00209 0.00205 0.00203 0.00108 H44 0.50484 0.32659 -0.04563 1.00000 0.03172 0.00000 0.00000 C45 0.40864 0.33659 -0.08307 1.00000 0.02569 0.03262 0.02306 -0.00203 0.01240 -0.00235 0.02608 0.00705 0.00019 0.00021 0.00016 0.00000 0.00246 0.00255 0.00260 0.00211 0.00209 0.00206 0.00104 C46 0.36309 0.31592 -0.12870 1.00000 0.02227 0.02717 0.02583 -0.00225 0.00762 -0.00134 0.02470 0.00664 0.00019 0.00020 0.00015 0.00000 0.00234 0.00242 0.00260 0.00208 0.00207 0.00192 0.00104 H46 0.31868 0.33323 -0.13329 1.00000 0.02964 0.00000 0.00000 C47 0.38441 0.38641 -0.04401 1.00000 0.02643 0.03309 0.02602 -0.00357 0.01034 -0.00650 0.02781 0.00738 0.00021 0.00022 0.00016 0.00000 0.00266 0.00265 0.00272 0.00216 0.00221 0.00216 0.00108 C48 0.40694 0.46948 0.03302 1.00000 0.03900 0.03259 0.02377 -0.00556 0.00654 0.00055 0.03175 0.00710 0.00020 0.00021 0.00015 0.00000 0.00274 0.00259 0.00263 0.00222 0.00220 0.00213 0.00113 H48A 0.44467 0.47949 0.06311 1.00000 0.03810 0.00000 0.00000 H48B 0.37244 0.44321 0.04802 1.00000 0.03810 0.00000 0.00000 C49 0.37882 0.54330 0.00988 1.00000 0.03262 0.02479 0.02017 -0.00278 0.00731 -0.00697 0.02558 0.00663 0.00021 0.00021 0.00015 0.00000 0.00277 0.00252 0.00267 0.00204 0.00220 0.00215 0.00107 C50 0.31959 0.57037 0.01934 1.00000 0.02898 0.03873 0.03006 0.00000 0.01063 -0.00488 0.03194 0.00695 0.00020 0.00023 0.00016 0.00000 0.00267 0.00287 0.00279 0.00231 0.00222 0.00223 0.00113 H50 0.29425 0.54191 0.03949 1.00000 0.03832 0.00000 0.00000 C51 0.29734 0.63923 -0.00071 1.00000 0.03095 0.03688 0.03566 -0.00105 0.00799 0.00618 0.03431 0.00719 0.00021 0.00023 0.00017 0.00000 0.00272 0.00285 0.00299 0.00242 0.00233 0.00227 0.00117 H51 0.25720 0.65931 0.00627 1.00000 0.04118 0.00000 0.00000 C52 0.33438 0.67840 -0.03103 1.00000 0.02723 0.03201 0.02621 0.00326 0.00358 -0.00354 0.02873 0.00679 0.00020 0.00023 0.00016 0.00000 0.00256 0.00261 0.00267 0.00221 0.00213 0.00221 0.00109 H52 0.31997 0.72547 -0.04597 1.00000 0.03448 0.00000 0.00000 C53 0.39235 0.64757 -0.03895 1.00000 0.02881 0.03405 0.02247 -0.00183 0.00636 -0.00553 0.02827 0.00661 0.00020 0.00022 0.00016 0.00000 0.00272 0.00275 0.00258 0.00216 0.00210 0.00211 0.00109 H53 0.41749 0.67438 -0.06020 1.00000 0.03393 0.00000 0.00000 C54 0.56631 0.24612 -0.11088 1.00000 0.02479 0.03578 0.02037 -0.00075 0.00335 0.00030 0.02714 0.00689 0.00018 0.00022 0.00015 0.00000 0.00246 0.00258 0.00246 0.00212 0.00201 0.00199 0.00107 H54A 0.57061 0.19221 -0.11739 1.00000 0.03257 0.00000 0.00000 H54B 0.59209 0.25774 -0.07452 1.00000 0.03257 0.00000 0.00000 Final Structure Factor Calculation for 01SRC496 in C2/c Total number of l.s. parameters = 577 Maximum vector length = 511 Memory required = 6632 / 22995 wR2 = 0.1866 before cycle 5 for 8120 data and 0 / 577 parameters GooF = S = 0.942; Restrained GooF = 0.942 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0777 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0692 for 3337 Fo > 4sig(Fo) and 0.2027 for all 8120 data wR2 = 0.1866, GooF = S = 0.942, Restrained GooF = 0.942 for all data Occupancy sum of asymmetric unit = 64.00 for non-hydrogen and 61.00 for hydrogen atoms Principal mean square atomic displacements U 0.0407 0.0305 0.0178 N1 0.0350 0.0282 0.0200 N2 0.0338 0.0279 0.0206 O1 0.0327 0.0292 0.0219 O2 0.0510 0.0381 0.0235 O3 0.0433 0.0353 0.0189 C1 0.0471 0.0383 0.0206 C2 0.0611 0.0575 0.0307 C3 0.0530 0.0377 0.0278 C4 0.0568 0.0429 0.0284 C5 0.0902 0.0456 0.0317 C6 0.0309 0.0203 0.0115 C7 0.0308 0.0228 0.0137 C8 0.0408 0.0308 0.0211 C9 0.0424 0.0347 0.0217 C10 0.0384 0.0279 0.0179 C11 0.0260 0.0226 0.0140 C12 0.0312 0.0230 0.0202 C13 0.0331 0.0247 0.0184 C14 0.0284 0.0269 0.0155 C15 0.0267 0.0241 0.0141 C16 0.0426 0.0336 0.0010 C17 0.0270 0.0243 0.0169 C18 0.0309 0.0217 0.0181 C19 0.0341 0.0270 0.0197 C20 0.0411 0.0326 0.0173 C21 0.0337 0.0301 0.0185 C22 0.0378 0.0345 0.0202 C23 0.0421 0.0338 0.0207 C24 0.0416 0.0303 0.0261 C25 0.0373 0.0320 0.0251 C26 0.0338 0.0233 0.0194 C27 0.0366 0.0282 0.0184 N3 0.0315 0.0303 0.0262 N4 0.0302 0.0265 0.0204 O4 0.0315 0.0255 0.0187 O5 0.0699 0.0356 0.0222 O6 0.0469 0.0307 0.0234 C28 0.0361 0.0348 0.0284 C29 0.0730 0.0376 0.0334 C30 0.0394 0.0348 0.0204 C31 0.0461 0.0371 0.0300 C32 0.0579 0.0417 0.0308 C33 0.0323 0.0212 0.0161 C34 0.0321 0.0275 0.0168 C35 0.0412 0.0320 0.0218 C36 0.0521 0.0406 0.0215 C37 0.0422 0.0275 0.0220 C38 0.0271 0.0238 0.0160 C39 0.0335 0.0278 0.0221 C40 0.0283 0.0238 0.0145 C41 0.0364 0.0226 0.0135 C42 0.0254 0.0208 0.0160 C43 0.0348 0.0256 0.0189 C44 0.0347 0.0287 0.0149 C45 0.0295 0.0246 0.0200 C46 0.0386 0.0254 0.0194 C47 0.0393 0.0351 0.0208 C48 0.0368 0.0211 0.0189 C49 0.0408 0.0324 0.0226 C50 0.0410 0.0358 0.0262 C51 0.0361 0.0254 0.0247 C52 0.0376 0.0253 0.0219 C53 0.0358 0.0254 0.0202 C54 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.004 0.008 0.013 0.017 0.023 0.031 0.041 0.055 0.085 1.000 Number in group 840. 813. 948. 678. 784. 876. 790. 764. 818. 809. GooF 0.855 0.855 0.870 0.869 0.932 0.977 0.978 1.096 1.076 0.884 K 28.464 4.623 1.853 1.364 1.185 1.078 1.029 0.986 1.001 1.010 Resolution(A) 0.84 0.87 0.90 0.95 1.00 1.06 1.14 1.25 1.44 1.80 inf Number in group 838. 790. 829. 808. 796. 820. 804. 818. 806. 811. GooF 0.845 0.884 0.944 0.910 0.930 0.895 0.915 0.932 0.993 1.143 K 1.326 1.139 1.074 1.042 1.006 1.033 1.023 1.030 1.043 0.997 R1 0.484 0.435 0.369 0.302 0.231 0.158 0.137 0.114 0.086 0.049 Recommended weighting scheme: WGHT 0.0659 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) -1 3 5 1961.70 2993.53 4.80 0.064 3.87 -2 8 21 1837.28 506.72 4.12 0.026 1.06 -2 8 2 2663.36 1900.66 4.08 0.051 2.18 -7 3 1 1895.02 2747.53 4.06 0.061 2.63 -6 6 2 899.83 375.92 3.86 0.023 2.25 -3 3 2 4719.72 6348.97 3.81 0.093 4.40 7 1 5 569.39 1000.15 3.74 0.037 2.28 8 4 4 2704.04 1955.10 3.67 0.052 1.97 -9 5 22 1422.55 0.08 3.67 0.000 1.05 -8 2 8 2449.46 3518.82 3.66 0.070 2.12 -6 12 21 179.71 1438.26 3.62 0.044 0.93 -22 0 10 -626.40 2261.80 3.53 0.056 0.92 -16 6 2 2544.92 1485.91 3.52 0.045 1.18 -12 16 7 3707.74 5936.56 3.49 0.090 0.93 -14 2 7 931.25 90.05 3.47 0.011 1.42 14 12 12 26.62 1130.51 3.45 0.039 0.88 -14 12 17 521.16 2196.25 3.44 0.055 0.91 -12 8 17 4545.20 6603.38 3.42 0.095 1.08 -2 10 1 103.76 507.28 3.39 0.026 1.77 -4 4 2 2016.58 1455.89 3.32 0.045 3.35 6 4 4 4887.56 3830.12 3.31 0.073 2.34 -4 6 27 2429.81 455.12 3.30 0.025 0.90 -5 5 7 532.09 112.18 3.29 0.012 2.29 12 12 10 2480.88 5861.80 3.28 0.090 0.97 13 5 7 832.76 230.06 3.23 0.018 1.24 -14 8 13 689.76 2049.18 3.17 0.053 1.11 11 9 4 109.21 953.98 3.16 0.036 1.28 1 3 4 256.63 0.01 3.16 0.000 4.10 -3 3 7 3135.01 4116.04 3.14 0.075 2.98 1 19 5 1720.71 103.48 3.14 0.012 0.93 10 10 8 832.98 2877.50 3.14 0.063 1.18 -5 7 9 -164.42 305.81 3.13 0.021 1.80 12 12 8 228.90 1740.27 3.11 0.049 1.01 10 4 2 3224.65 2387.60 3.08 0.057 1.77 8 8 18 -4.48 703.83 3.06 0.031 1.00 11 7 11 1743.59 573.94 3.04 0.028 1.16 8 4 20 945.74 15.34 3.02 0.005 1.01 -5 3 15 953.04 403.36 3.01 0.024 1.59 -18 14 1 375.23 1541.91 2.99 0.046 0.85 8 2 14 4465.22 3316.66 2.98 0.068 1.32 6 14 5 377.59 4.38 2.98 0.002 1.15 14 14 2 863.21 2283.96 2.96 0.056 0.95 -4 6 21 1416.80 278.94 2.96 0.020 1.12 7 15 10 3885.29 1337.07 2.96 0.043 0.98 -18 2 10 2681.48 1399.37 2.96 0.044 1.10 -1 1 14 1317.07 1882.88 2.93 0.051 1.79 10 14 5 661.14 1828.70 2.93 0.050 1.04 20 6 1 2812.47 1360.61 2.93 0.043 0.95 -9 1 8 3960.92 5099.37 2.92 0.084 2.01 -6 2 12 19002.88 15405.68 2.92 0.146 1.90 Bond lengths and angles N1 - Distance Angles C20 1.3500 (0.0046) C21 1.4492 (0.0046) 119.15 (0.34) N1 - C20 N2 - Distance Angles C22 1.3425 (0.0048) C26 1.3477 (0.0047) 117.55 (0.37) N2 - C22 O1 - Distance Angles C7 1.3955 (0.0041) C1 1.4393 (0.0040) 112.42 (0.27) O1 - C7 O2 - Distance Angles C15 1.3775 (0.0043) C4 1.4505 (0.0045) 113.54 (0.31) O2 - C15 O3 - Distance Angles C20 1.2302 (0.0044) O3 - C1 - Distance Angles O1 1.4393 (0.0040) C2 1.5025 (0.0050) 108.20 (0.30) C1 - O1 C2 - Distance Angles C1 1.5025 (0.0050) C3 1.5064 (0.0051) 114.68 (0.34) C2 - C1 C3 - Distance Angles C2 1.5064 (0.0051) C3 - C4 - Distance Angles O2 1.4505 (0.0045) C5 1.4972 (0.0054) 113.07 (0.33) C4 - O2 C5 - Distance Angles C4 1.4972 (0.0054) C6 1.5172 (0.0055) 112.07 (0.36) C5 - C4 C6 - Distance Angles C5 1.5172 (0.0055) C6 - C7 - Distance Angles O1 1.3955 (0.0041) C8 1.4007 (0.0051) 119.13 (0.37) C12 1.3930 (0.0051) 118.83 (0.37) 121.99 (0.36) C7 - O1 C8 C8 - Distance Angles C9 1.3881 (0.0051) C7 1.4007 (0.0051) 117.95 (0.38) C27 1.5022 (0.0051) 119.78 (0.39) 122.24 (0.36) C8 - C9 C7 C9 - Distance Angles C8 1.3881 (0.0051) C10 1.3911 (0.0054) 120.92 (0.41) C9 - C8 C10 - Distance Angles C11 1.3807 (0.0053) C9 1.3911 (0.0054) 119.63 (0.39) C10 - C11 C11 - Distance Angles C10 1.3807 (0.0053) C12 1.3877 (0.0051) 121.40 (0.40) C11 - C10 C12 - Distance Angles C11 1.3877 (0.0051) C7 1.3930 (0.0051) 117.93 (0.39) C13 1.5157 (0.0051) 119.39 (0.38) 122.56 (0.35) C12 - C11 C7 C13 - Distance Angles C12 1.5157 (0.0051) C14 1.5147 (0.0050) 109.68 (0.31) C13 - C12 C14 - Distance Angles C19 1.3977 (0.0051) C15 1.4064 (0.0049) 117.31 (0.37) C13 1.5147 (0.0050) 121.32 (0.34) 121.08 (0.38) C14 - C19 C15 C15 - Distance Angles O2 1.3775 (0.0043) C16 1.4027 (0.0050) 118.64 (0.34) C14 1.4064 (0.0049) 119.35 (0.35) 121.88 (0.38) C15 - O2 C16 C16 - Distance Angles C17 1.3886 (0.0051) C15 1.4027 (0.0050) 117.93 (0.35) C27_$3 1.5175 (0.0047) 121.05 (0.36) 120.94 (0.37) C16 - C17 C15 C17 - Distance Angles C16 1.3886 (0.0051) C18 1.4022 (0.0048) 121.88 (0.37) C17 - C16 C18 - Distance Angles C19 1.3828 (0.0049) C17 1.4022 (0.0048) 118.28 (0.38) C20 1.5017 (0.0054) 125.05 (0.35) 116.67 (0.35) C18 - C19 C17 C19 - Distance Angles C18 1.3828 (0.0049) C14 1.3977 (0.0051) 122.47 (0.36) C19 - C18 C20 - Distance Angles O3 1.2302 (0.0044) N1 1.3500 (0.0046) 120.85 (0.40) C18 1.5017 (0.0053) 120.96 (0.37) 118.19 (0.36) C20 - O3 N1 C21 - Distance Angles N1 1.4492 (0.0045) C22 1.5095 (0.0051) 114.03 (0.33) C21 - N1 C22 - Distance Angles N2 1.3425 (0.0048) C23 1.3891 (0.0053) 122.06 (0.38) C21 1.5095 (0.0051) 116.73 (0.39) 121.11 (0.41) C22 - N2 C23 C23 - Distance Angles C24 1.3850 (0.0052) C22 1.3891 (0.0053) 119.73 (0.41) C23 - C24 C24 - Distance Angles C25 1.3827 (0.0055) C23 1.3850 (0.0052) 118.25 (0.42) C24 - C25 C25 - Distance Angles C26 1.3762 (0.0055) C24 1.3827 (0.0055) 118.89 (0.41) C25 - C26 C26 - Distance Angles N2 1.3477 (0.0047) C25 1.3762 (0.0055) 123.49 (0.43) C26 - N2 C27 - Distance Angles C8 1.5022 (0.0051) C16_$3 1.5175 (0.0047) 111.71 (0.30) C27 - C8 N3 - Distance Angles C47 1.3572 (0.0045) C48 1.4530 (0.0046) 119.61 (0.34) N3 - C47 N4 - Distance Angles C49 1.3423 (0.0047) C53 1.3478 (0.0046) 117.06 (0.36) N4 - C49 O4 - Distance Angles C42 1.3783 (0.0043) C28 1.4399 (0.0042) 115.47 (0.31) O4 - C42 O5 - Distance Angles C34 1.3931 (0.0042) C31 1.4476 (0.0039) 111.57 (0.26) O5 - C34 O6 - Distance Angles C47 1.2246 (0.0044) O6 - C28 - Distance Angles O4 1.4399 (0.0042) C29 1.4833 (0.0049) 112.78 (0.31) C28 - O4 C29 - Distance Angles C28 1.4833 (0.0049) C30 1.5347 (0.0052) 110.76 (0.32) C29 - C28 C30 - Distance Angles C29 1.5347 (0.0052) C30 - C31 - Distance Angles O5 1.4476 (0.0039) C32 1.5166 (0.0052) 108.22 (0.30) C31 - O5 C32 - Distance Angles C33 1.5079 (0.0056) C31 1.5166 (0.0052) 113.31 (0.36) C32 - C33 C33 - Distance Angles C32 1.5079 (0.0056) C33 - C34 - Distance Angles O5 1.3931 (0.0042) C39 1.3918 (0.0052) 119.25 (0.38) C35 1.4026 (0.0053) 119.15 (0.38) 121.50 (0.37) C34 - O5 C39 C35 - Distance Angles C36 1.3856 (0.0053) C34 1.4026 (0.0053) 117.87 (0.40) C54_$4 1.5202 (0.0053) 119.71 (0.41) 122.18 (0.37) C35 - C36 C34 C36 - Distance Angles C35 1.3856 (0.0053) C37 1.3844 (0.0055) 121.90 (0.43) C36 - C35 C37 - Distance Angles C36 1.3844 (0.0055) C38 1.3888 (0.0055) 118.66 (0.42) C37 - C36 C38 - Distance Angles C39 1.3852 (0.0050) C37 1.3888 (0.0055) 121.62 (0.41) C38 - C39 C39 - Distance Angles C38 1.3852 (0.0050) C34 1.3918 (0.0052) 118.30 (0.39) C40 1.5180 (0.0052) 118.55 (0.38) 122.92 (0.36) C39 - C38 C34 C40 - Distance Angles C41 1.5176 (0.0048) C39 1.5180 (0.0052) 111.20 (0.31) C40 - C41 C41 - Distance Angles C46 1.3953 (0.0050) C42 1.4060 (0.0050) 117.62 (0.35) C40 1.5176 (0.0048) 120.45 (0.35) 121.47 (0.37) C41 - C46 C42 C42 - Distance Angles O4 1.3783 (0.0043) C41 1.4060 (0.0050) 119.90 (0.34) C43 1.4013 (0.0048) 118.22 (0.35) 121.72 (0.38) C42 - O4 C41 C43 - Distance Angles C44 1.3885 (0.0051) C42 1.4013 (0.0048) 117.94 (0.36) C54 1.5174 (0.0049) 122.01 (0.34) 119.68 (0.36) C43 - C44 C42 C44 - Distance Angles C43 1.3885 (0.0051) C45 1.3842 (0.0051) 121.85 (0.36) C44 - C43 C45 - Distance Angles C46 1.3861 (0.0049) C44 1.3842 (0.0051) 119.09 (0.39) C47 1.4940 (0.0054) 117.08 (0.37) 123.82 (0.36) C45 - C46 C44 C46 - Distance Angles C45 1.3861 (0.0049) C41 1.3953 (0.0050) 121.69 (0.38) C46 - C45 C47 - Distance Angles O6 1.2246 (0.0044) N3 1.3572 (0.0045) 120.16 (0.40) C45 1.4940 (0.0054) 121.04 (0.37) 118.80 (0.37) C47 - O6 N3 C48 - Distance Angles N3 1.4530 (0.0046) C49 1.5178 (0.0051) 114.74 (0.33) C48 - N3 C49 - Distance Angles N4 1.3423 (0.0047) C50 1.3772 (0.0053) 122.27 (0.38) C48 1.5178 (0.0051) 116.12 (0.39) 121.56 (0.40) C49 - N4 C50 C50 - Distance Angles C49 1.3772 (0.0053) C51 1.3807 (0.0052) 119.47 (0.42) C50 - C49 C51 - Distance Angles C52 1.3798 (0.0054) C50 1.3807 (0.0052) 118.91 (0.42) C51 - C52 C52 - Distance Angles C53 1.3661 (0.0053) C51 1.3798 (0.0054) 118.12 (0.40) C52 - C53 C53 - Distance Angles N4 1.3478 (0.0046) C52 1.3661 (0.0053) 124.11 (0.41) C53 - N4 C54 - Distance Angles C43 1.5174 (0.0049) C35_$4 1.5202 (0.0053) 109.46 (0.31) C54 - C43 Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.88 2.23 3.092(4) 164.9 N1-H1...N2_$1 0.88 2.25 3.111(4) 164.6 N3-H3...N4_$2 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)