TITL 04skc0014p21c in P2(1)/c CELL 0.71073 8.8190 13.0997 8.3959 90.000 97.523 90.000 ZERR 4.00 0.0019 0.0051 0.0019 0.000 0.026 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 28 64 8 24 MERG 2 OMIT -3.00 55.00 OMIT 2 1 1 SHEL 7 0.77 EADP N25A N21A EADP N25B N21B EADP C23A C22A EADP C23B C22B DELU C22A > C24A DELU C22B > C24B FMAP 2 PLAN 10 SIZE 0.02 0.04 0.14 ACTA EQIV_$1 -x+2, -y+1, -z HTAB O2 O4B_$1 EQIV_$2 x, -y+3/2, z+1/2 HTAB O3 O1B_$2 EQIV_$3 x-1, -y+1/2, z-1/2 HTAB N21A O4B_$3 HTAB N21B O4B_$3 EQIV_$4 -x+1, y-1/2, -z+1/2 HTAB N21A O4A_$4 HTAB N21B O4A_$4 EQIV_$5 -x+1, -y+1, -z HTAB N21A O2_$5 HTAB N21B O2_$5 HTAB N21B O1B_$5 EQIV_$6 -x, -y+1, -z HTAB N25A O3_$6 HTAB N25A O1B_$6 EQIV_$7 -x, y-1/2, -z+1/2 HTAB N25A O3_$7 HTAB N25A O4A_$7 HTAB N25B O4A_$7 HTAB N25B O3_$7 EQIV_$8 -x, y-1/2, -z-1/2 HTAB N25A O1A_$8 HTAB N25B O1A_$8 EQIV_$9 x-1, -y+1/2, z+1/2 HTAB N25B O1A_$9 BOND $H L.S. 4 TEMP -153.00 WGHT 0.058700 1.388900 FVAR 0.92101 0.50618 MOLE 1 C1 1 0.734122 0.633504 -0.205302 11.00000 0.01438 0.01537 = 0.01219 0.00061 0.00194 0.00027 C2 1 0.813245 0.572411 -0.061820 11.00000 0.01119 0.01191 = 0.01236 -0.00084 -0.00025 -0.00077 AFIX 13 H2 2 0.845203 0.505067 -0.102568 11.00000 -1.20000 AFIX 0 C3 1 0.702959 0.552327 0.060325 11.00000 0.01135 0.01084 = 0.01325 -0.00027 -0.00004 0.00028 AFIX 13 H3 2 0.624485 0.503053 0.009563 11.00000 -1.20000 AFIX 0 C4 1 0.784720 0.500484 0.212032 11.00000 0.00903 0.01344 = 0.01405 0.00208 0.00051 -0.00221 O1A 4 0.614221 0.595016 -0.277133 11.00000 0.03531 0.03949 = 0.03160 0.01948 -0.02129 -0.02139 O1B 4 0.794471 0.714255 -0.241090 11.00000 0.02030 0.01653 = 0.02401 0.00721 -0.00172 -0.00175 O2 4 0.946037 0.622456 0.015634 11.00000 0.00965 0.01669 = 0.01448 -0.00068 0.00122 -0.00118 AFIX 147 H2A 2 1.018857 0.613798 -0.038202 11.00000 -1.50000 AFIX 0 O3 4 0.623837 0.641786 0.095778 11.00000 0.01330 0.01234 = 0.01872 -0.00175 0.00137 0.00240 AFIX 147 H3A 2 0.685636 0.683190 0.145446 11.00000 -1.50000 AFIX 0 O4A 4 0.768994 0.538168 0.345834 11.00000 0.01508 0.01631 = 0.01317 -0.00126 0.00241 0.00030 O4B 4 0.861107 0.421035 0.192351 11.00000 0.01720 0.01466 = 0.01563 0.00207 0.00368 0.00434 MOLE 2 PART 1 C22A 1 -0.124020 0.143117 0.097278 21.00000 0.01152 0.02140 = 0.00914 -0.00038 0.00108 -0.00492 AFIX 23 H22A 2 -0.150983 0.069760 0.097488 21.00000 -1.20000 H22B 2 -0.087474 0.164274 0.208914 21.00000 -1.20000 AFIX 0 C23A 1 -0.262028 0.206139 0.029651 21.00000 0.01152 0.02140 = 0.00914 -0.00038 0.00108 -0.00492 AFIX 23 H23A 2 -0.231275 0.278708 0.026254 21.00000 -1.20000 H23B 2 -0.296072 0.183985 -0.082046 21.00000 -1.20000 AFIX 0 C24A 1 -0.395426 0.197191 0.126376 21.00000 0.02091 0.02012 = 0.01574 -0.00416 0.00717 -0.00271 AFIX 23 H24A 2 -0.362260 0.146104 0.210671 21.00000 -1.20000 H24B 2 -0.398089 0.263364 0.182898 21.00000 -1.20000 AFIX 0 N21A 3 0.006001 0.162804 -0.016148 21.00000 0.01104 0.01493 = 0.01240 0.00261 0.00109 0.00175 AFIX 137 H21A 2 -0.022647 0.133862 -0.113994 21.00000 -1.50000 H21B 2 0.095556 0.134549 0.029440 21.00000 -1.50000 H21C 2 0.018841 0.231167 -0.028222 21.00000 -1.50000 AFIX 0 N25A 3 -0.533555 0.176183 0.079801 21.00000 0.01104 0.01493 = 0.01240 0.00261 0.00109 0.00175 AFIX 137 H25A 2 -0.587273 0.235009 0.058474 21.00000 -1.50000 H25B 2 -0.573131 0.140894 0.158129 21.00000 -1.50000 H25C 2 -0.540015 0.137475 -0.010836 21.00000 -1.50000 AFIX 0 PART 2 C22B 1 -0.102225 0.145217 0.100584 -21.00000 0.01250 0.01314 = 0.01809 0.00042 0.00098 -0.00176 AFIX 23 H22C 2 -0.064354 0.183371 0.199625 -21.00000 -1.20000 H22D 2 -0.108131 0.072234 0.129761 -21.00000 -1.20000 AFIX 0 C23B 1 -0.263009 0.182922 0.038243 -21.00000 0.01250 0.01314 = 0.01809 0.00042 0.00098 -0.00176 AFIX 23 H23C 2 -0.264554 0.258489 0.038186 -21.00000 -1.20000 H23D 2 -0.291889 0.159228 -0.073584 -21.00000 -1.20000 AFIX 0 C24B 1 -0.376478 0.143185 0.142677 -21.00000 0.01253 0.01579 = 0.01197 0.00366 -0.00102 0.00077 AFIX 23 H24C 2 -0.321428 0.094989 0.220696 -21.00000 -1.20000 H24D 2 -0.408654 0.201579 0.205186 -21.00000 -1.20000 AFIX 0 N21B 3 0.000390 0.155604 -0.005625 -21.00000 0.01638 0.01445 = 0.01284 0.00075 0.00062 -0.00159 AFIX 137 H21D 2 -0.045178 0.139403 -0.106003 -21.00000 -1.50000 H21E 2 0.081039 0.113079 0.022551 -21.00000 -1.50000 H21F 2 0.034074 0.221292 -0.004599 -21.00000 -1.50000 AFIX 0 N25B 3 -0.485215 0.102959 0.084361 -21.00000 0.01638 0.01445 = 0.01284 0.00075 0.00062 -0.00159 AFIX 137 H25D 2 -0.501633 0.118517 -0.022138 -21.00000 -1.50000 H25E 2 -0.566427 0.124186 0.132341 -21.00000 -1.50000 H25F 2 -0.473904 0.034243 0.096584 -21.00000 -1.50000 HKLF 4 REM 04skc0014p21c in P2(1)/c REM R1 = 0.0514 for 1889 Fo > 4sig(Fo) and 0.0626 for all 2201 data REM 164 parameters refined using 6 restraints END WGHT 0.0599 1.3327 REM Highest difference peak 0.574, deepest hole -0.537, 1-sigma level 0.068 Q1 1 -0.3490 0.1894 0.2595 11.00000 0.05 0.57 Q2 1 -0.3908 0.0595 0.1264 11.00000 0.05 0.56 Q3 1 -0.4857 0.2587 0.0797 11.00000 0.05 0.49 Q4 1 0.7487 0.5310 0.1400 11.00000 0.05 0.35 Q5 1 0.7716 0.6003 -0.1313 11.00000 0.05 0.32 Q6 1 0.7582 0.5591 0.0015 11.00000 0.05 0.24 Q7 1 0.6165 0.5790 -0.3291 11.00000 0.05 0.21 Q8 1 0.8483 0.5178 0.3886 11.00000 0.05 0.19 Q9 1 -0.1907 0.1629 0.0777 11.00000 0.05 0.18 Q10 1 0.7597 0.6877 -0.3105 11.00000 0.05 0.18