TITL bas07 in P-1 CELL 0.71073 11.1642 11.9757 15.3867 108.556 104.156 93.044 ZERR 2.00 0.0116 0.0126 0.0159 0.021 0.021 0.024 LATT 1 SFAC C H N CL CR O UNIT 76 108 6 4 2 4 TEMP -50 ACTA 45 CONF SIZE 0.15 0.25 0.25 L.S. 20 BOND $H FMAP 2 PLAN 10 wpdb WGHT 0.0799 0.4239 FVAR 0.17247 CR1 5 0.788726 0.337214 0.111142 11.00000 0.04043 0.02668 = 0.02627 0.00995 0.00473 -0.00251 CL1 4 0.915425 0.499916 0.226164 11.00000 0.05748 0.03514 = 0.03666 0.00578 0.00311 -0.01082 CL2 4 0.740953 0.430476 -0.000166 11.00000 0.06966 0.03719 = 0.03757 0.01971 0.00165 -0.00764 O1 6 0.634518 0.389817 0.150633 11.00000 0.04738 0.03073 = 0.03870 0.01073 0.00982 0.00595 O2 6 0.937824 0.281311 0.061970 11.00000 0.04660 0.03066 = 0.04132 0.01203 0.01685 -0.00386 N1 3 0.821481 0.247242 0.211075 11.00000 0.03490 0.02862 = 0.02351 0.00926 0.00464 0.00105 N2 3 0.690761 0.172168 0.024342 11.00000 0.03380 0.02519 = 0.02531 0.00792 0.00558 0.00078 N3 3 0.522924 0.091998 -0.226476 11.00000 0.04513 0.03278 = 0.03074 0.01376 0.00353 -0.00248 C1 1 0.884103 0.287155 0.313502 11.00000 0.04669 0.02336 = 0.02346 0.00775 0.00162 -0.00433 C2 1 0.814017 0.317619 0.378701 11.00000 0.05390 0.03067 = 0.03094 0.01139 0.00746 0.00243 C3 1 0.875773 0.346796 0.475751 11.00000 0.06890 0.05155 = 0.03228 0.01539 0.01403 0.00999 AFIX 43 H3A 2 0.829833 0.367548 0.520823 11.00000 -1.20000 AFIX 0 C4 1 1.001680 0.345729 0.506364 11.00000 0.07562 0.06165 = 0.02761 0.01297 -0.00941 -0.00148 AFIX 43 H4A 2 1.041296 0.363715 0.571557 11.00000 -1.20000 AFIX 0 C5 1 1.068948 0.318219 0.441016 11.00000 0.05100 0.06307 = 0.03762 0.01781 -0.00550 -0.00351 AFIX 43 H5A 2 1.155522 0.319262 0.462562 11.00000 -1.20000 AFIX 0 C6 1 1.013330 0.288538 0.343089 11.00000 0.04353 0.04665 = 0.03740 0.01702 0.00085 0.00009 C7 1 1.090808 0.256019 0.273644 11.00000 0.04314 0.08477 = 0.04409 0.02679 0.00465 0.00672 AFIX 13 H7A 2 1.038938 0.254340 0.210925 11.00000 -1.20000 AFIX 0 C8 1 1.128375 0.132866 0.261419 11.00000 0.07882 0.09201 = 0.07720 0.02146 0.02672 0.02447 AFIX 137 H8A 2 1.054230 0.075073 0.242220 11.00000 -1.50000 H8B 2 1.182129 0.132824 0.321382 11.00000 -1.50000 H8C 2 1.172721 0.112173 0.212859 11.00000 -1.50000 AFIX 0 C9 1 1.205830 0.348109 0.303074 11.00000 0.05215 0.13231 = 0.07400 0.04565 0.00642 -0.01365 AFIX 137 H9A 2 1.180467 0.425988 0.310014 11.00000 -1.50000 H9B 2 1.250322 0.327503 0.254604 11.00000 -1.50000 H9C 2 1.259991 0.349510 0.363355 11.00000 -1.50000 AFIX 0 C10 1 0.672849 0.317700 0.348887 11.00000 0.05640 0.04703 = 0.03438 0.01486 0.01554 0.00760 AFIX 13 H10A 2 0.650460 0.321269 0.283566 11.00000 -1.20000 AFIX 0 C11 1 0.633085 0.426980 0.412961 11.00000 0.07564 0.06544 = 0.06244 0.01446 0.02498 0.02226 AFIX 137 H11A 2 0.680211 0.498496 0.414770 11.00000 -1.50000 H11B 2 0.649114 0.423842 0.476950 11.00000 -1.50000 H11C 2 0.544695 0.427951 0.387825 11.00000 -1.50000 AFIX 0 C12 1 0.600815 0.207125 0.345181 11.00000 0.06475 0.05042 = 0.05682 0.01546 0.01759 -0.00247 AFIX 137 H12A 2 0.627272 0.138269 0.304944 11.00000 -1.50000 H12B 2 0.512477 0.207350 0.319133 11.00000 -1.50000 H12C 2 0.615798 0.203768 0.409053 11.00000 -1.50000 AFIX 0 C13 1 0.776480 0.137028 0.170936 11.00000 0.03764 0.02983 = 0.02929 0.01403 0.00685 0.00275 AFIX 43 H13A 2 0.787176 0.085708 0.206604 11.00000 -1.20000 AFIX 0 C14 1 0.709845 0.091587 0.071807 11.00000 0.03417 0.02997 = 0.02846 0.01336 0.00863 -0.00031 C15 1 0.661610 -0.022857 0.010227 11.00000 0.04234 0.02632 = 0.03590 0.01318 0.00763 -0.00367 AFIX 43 H15A 2 0.662929 -0.092829 0.025567 11.00000 -1.20000 AFIX 0 C16 1 0.610528 -0.013866 -0.079308 11.00000 0.04589 0.02866 = 0.02818 0.00522 0.00651 -0.00311 AFIX 43 H16A 2 0.571280 -0.077000 -0.136058 11.00000 -1.20000 AFIX 0 C17 1 0.628513 0.105051 -0.068779 11.00000 0.03605 0.02653 = 0.02672 0.00847 0.00647 -0.00066 C18 1 0.586028 0.157749 -0.142494 11.00000 0.03956 0.02744 = 0.02900 0.00880 0.00804 0.00003 AFIX 43 H18A 2 0.605120 0.240132 -0.128154 11.00000 -1.20000 AFIX 0 C19 1 0.486746 0.146314 -0.297246 11.00000 0.04759 0.02016 = 0.02419 0.00585 0.00521 -0.00038 C20 1 0.358660 0.149029 -0.332642 11.00000 0.05022 0.03189 = 0.03471 0.01181 0.01134 0.00484 C21 1 0.320781 0.199148 -0.403060 11.00000 0.05085 0.05520 = 0.04707 0.02777 0.00691 0.00896 AFIX 43 H21A 2 0.235650 0.203053 -0.426555 11.00000 -1.20000 AFIX 0 C22 1 0.406667 0.242876 -0.438434 11.00000 0.06254 0.05410 = 0.04462 0.02944 0.01040 0.01038 AFIX 43 H22A 2 0.380619 0.278532 -0.484890 11.00000 -1.20000 AFIX 0 C23 1 0.530678 0.234761 -0.406217 11.00000 0.05785 0.05274 = 0.03956 0.02368 0.01809 0.00516 AFIX 43 H23A 2 0.588040 0.262275 -0.433096 11.00000 -1.20000 AFIX 0 C24 1 0.574108 0.186827 -0.334681 11.00000 0.04851 0.03416 = 0.03351 0.01245 0.01197 0.00196 C25 1 0.265258 0.098903 -0.294301 11.00000 0.05382 0.03845 = 0.05506 0.02339 0.01571 0.00278 AFIX 13 H25A 2 0.304241 0.039066 -0.269137 11.00000 -1.20000 AFIX 0 C26 1 0.237654 0.191302 -0.211669 11.00000 0.10143 0.06838 = 0.09340 0.03371 0.06506 0.01460 AFIX 137 H26A 2 0.315260 0.230831 -0.163691 11.00000 -1.50000 H26B 2 0.185522 0.153171 -0.184197 11.00000 -1.50000 H26C 2 0.194401 0.249413 -0.233900 11.00000 -1.50000 AFIX 0 C27 1 0.144469 0.033348 -0.370738 11.00000 0.05619 0.11161 = 0.08029 0.04179 0.00622 -0.01950 AFIX 137 H27A 2 0.164259 -0.026714 -0.422607 11.00000 -1.50000 H27B 2 0.100371 0.089666 -0.394907 11.00000 -1.50000 H27C 2 0.092219 -0.004456 -0.343146 11.00000 -1.50000 AFIX 0 C28 1 0.712139 0.174213 -0.305836 11.00000 0.04789 0.08401 = 0.05642 0.04310 0.01835 0.00859 AFIX 13 H28A 2 0.725059 0.135018 -0.257163 11.00000 -1.20000 AFIX 0 C29 1 0.793898 0.292840 -0.263169 11.00000 0.06092 0.10782 = 0.10490 0.02528 0.01371 -0.02131 AFIX 137 H29A 2 0.880588 0.281067 -0.245406 11.00000 -1.50000 H29B 2 0.771862 0.340836 -0.206991 11.00000 -1.50000 H29C 2 0.782021 0.333193 -0.309568 11.00000 -1.50000 AFIX 0 C30 1 0.750391 0.095735 -0.391388 11.00000 0.09119 0.10928 = 0.10003 0.02709 0.03851 0.05725 AFIX 137 H30A 2 0.838042 0.087904 -0.371727 11.00000 -1.50000 H30B 2 0.736716 0.131720 -0.440615 11.00000 -1.50000 H30C 2 0.700729 0.017697 -0.416204 11.00000 -1.50000 AFIX 0 C31 1 0.511662 0.331627 0.092991 11.00000 0.04108 0.05150 = 0.07101 0.00756 0.01294 0.00105 AFIX 23 H31A 2 0.501294 0.247360 0.086608 11.00000 -1.20000 H31B 2 0.494841 0.338036 0.029318 11.00000 -1.20000 AFIX 0 C32 1 0.427748 0.398315 0.147472 11.00000 0.05726 0.09660 = 0.08265 0.03136 0.02257 0.03046 AFIX 23 H32A 2 0.345600 0.394660 0.104540 11.00000 -1.20000 H32B 2 0.416947 0.365375 0.196225 11.00000 -1.20000 AFIX 0 C33 1 0.492563 0.521922 0.191832 11.00000 0.08283 0.07998 = 0.10182 -0.01273 -0.02132 0.04652 AFIX 23 H33A 2 0.481001 0.558370 0.255419 11.00000 -1.20000 H33B 2 0.459900 0.569773 0.152602 11.00000 -1.20000 AFIX 0 C34 1 0.626097 0.514724 0.198404 11.00000 0.08482 0.03290 = 0.06872 0.00755 0.02048 0.01803 AFIX 23 H34A 2 0.657202 0.564817 0.166915 11.00000 -1.20000 H34B 2 0.675599 0.541462 0.265291 11.00000 -1.20000 AFIX 0 C35 1 1.032566 0.365071 0.054391 11.00000 0.05159 0.04798 = 0.06426 0.01955 0.02226 -0.00937 AFIX 23 H35A 2 0.996055 0.433306 0.042597 11.00000 -1.20000 H35B 2 1.101432 0.394134 0.113120 11.00000 -1.20000 AFIX 0 C36 1 1.076511 0.296936 -0.026256 11.00000 0.08810 0.07283 = 0.08284 0.00601 0.04552 -0.02411 AFIX 23 H36A 2 1.029762 0.307273 -0.085331 11.00000 -1.20000 H36B 2 1.165496 0.322286 -0.015182 11.00000 -1.20000 AFIX 0 C37 1 1.054408 0.173116 -0.031804 11.00000 0.12900 0.06233 = 0.17357 0.02583 0.11583 0.01041 AFIX 23 H37A 2 1.037581 0.119240 -0.097836 11.00000 -1.20000 H37B 2 1.127153 0.152637 0.007475 11.00000 -1.20000 AFIX 0 C38 1 0.947088 0.164482 0.003615 11.00000 0.07397 0.04075 = 0.08495 0.01084 0.04732 0.00290 AFIX 23 H38A 2 0.871338 0.132609 -0.049664 11.00000 -1.20000 H38B 2 0.957129 0.111232 0.041032 11.00000 -1.20000 HKLF 4 REM bas07 in P-1 REM R1 = 0.0598 for 4592 Fo > 4sig(Fo) and 0.0951 for all 6959 data REM 415 parameters refined using 0 restraints END WGHT 0.0799 0.4239 REM Highest difference peak 0.548, deepest hole -0.298, 1-sigma level 0.066 Q1 1 0.6987 0.3506 0.1194 11.00000 0.05 0.55 Q2 1 0.5821 0.3816 0.1306 11.00000 0.05 0.39 Q3 1 1.1335 0.2737 0.0253 11.00000 0.05 0.38 Q4 1 0.8897 0.3181 0.0938 11.00000 0.05 0.36 Q5 1 0.6522 0.1652 -0.0259 11.00000 0.05 0.36 Q6 1 0.6799 0.3678 -0.0041 11.00000 0.05 0.35 Q7 1 0.8318 0.5040 0.2277 11.00000 0.05 0.35 Q8 1 0.7328 0.1433 0.0572 11.00000 0.05 0.34 Q9 1 0.7375 0.0565 -0.3329 11.00000 0.05 0.33 Q10 1 0.9768 0.1755 -0.0723 11.00000 0.05 0.31