TITL 07skc0032p21c in P2(1)/c CELL 0.71073 13.5580 9.1910 25.2770 90.000 105.232 90.000 ZERR 4.00 0.0005 0.0003 0.0009 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 96 208 8 36 MERG 2 OMIT -3.00 55.00 OMIT 1 1 1 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W SHEL 7 0.77 HTAB O1A O31A HTAB N25 O1W EQIV_$1 x, y+1, z HTAB N25 O1B_$1 HTAB O1W O31B_$1 EQIV_$2 -x+2, y+1/2, -z+1/2 HTAB N25 O4B_$2 HTAB O1W O4A_$2 EQIV_$3 x-1, y, z HTAB O34A O4A_$3 EQIV_$4 -x+1, y-1/2, -z+1/2 HTAB N45 O31B_$4 HTAB N45 O34B_$4 EQIV_$5 x, y-1, z HTAB N45 O1W_$5 HTAB N45 O34B_$5 MPLA C31 O31A O31B MPLA C34 O34A O34B FMAP 2 CONF PLAN 10 SIZE 0.01 0.05 0.15 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 7.570400 FVAR 0.40270 C1 1 0.928704 0.700005 0.120041 11.00000 0.01755 0.03275 = 0.01840 -0.00712 0.00060 -0.00349 C2 1 0.987456 0.776094 0.085432 11.00000 0.02386 0.03565 = 0.02074 0.00044 0.00723 0.00064 AFIX 23 H2A 2 0.971323 0.881295 0.084176 11.00000 -1.20000 H2B 2 0.965328 0.737987 0.047517 11.00000 -1.20000 AFIX 0 C3 1 1.101674 0.756113 0.106977 11.00000 0.02114 0.03244 = 0.02269 -0.00013 0.00827 0.00000 AFIX 23 H3A 2 1.136302 0.807915 0.082565 11.00000 -1.20000 H3B 2 1.118149 0.651369 0.106025 11.00000 -1.20000 AFIX 0 C4 1 1.142841 0.812153 0.165051 11.00000 0.02735 0.01862 = 0.02043 0.00458 0.01124 -0.00324 O1A 4 0.841737 0.764120 0.119034 11.00000 0.02292 0.03378 = 0.04469 0.01127 0.01498 0.00484 AFIX 147 H1 2 0.811733 0.717631 0.138837 11.00000 -1.50000 AFIX 0 O1B 4 0.958899 0.589061 0.145484 11.00000 0.02458 0.02330 = 0.03817 0.00607 0.00988 0.00318 O4A 4 1.237749 0.788910 0.187220 11.00000 0.01803 0.03813 = 0.02624 -0.00418 0.00413 -0.00197 O4B 4 1.084156 0.875528 0.187584 11.00000 0.02436 0.02861 = 0.02417 -0.00198 0.00993 0.00080 MOLE 2 C21 1 0.732718 1.378057 0.076240 11.00000 0.04841 0.03236 = 0.02426 -0.00336 -0.00336 0.00045 AFIX 137 H21A 2 0.677135 1.384043 0.042505 11.00000 -1.50000 H21B 2 0.778427 1.461675 0.078308 11.00000 -1.50000 H21C 2 0.704075 1.378625 0.108027 11.00000 -1.50000 AFIX 0 C22 1 0.792538 1.238017 0.076052 11.00000 0.03591 0.02215 = 0.02520 -0.00349 0.00852 -0.00207 C23 1 0.895112 1.231695 0.121088 11.00000 0.03135 0.02014 = 0.02560 0.00146 0.00928 0.00367 AFIX 23 H23A 2 0.929691 1.141679 0.114028 11.00000 -1.20000 H23B 2 0.936677 1.313685 0.113438 11.00000 -1.20000 AFIX 0 C24 1 0.906542 1.234948 0.183272 11.00000 0.02961 0.01786 = 0.02186 -0.00189 0.00986 0.00224 C26 1 0.822713 1.230639 0.021573 11.00000 0.06484 0.04509 = 0.02387 -0.00232 0.01281 -0.00610 AFIX 137 H26A 2 0.761198 1.237870 -0.009067 11.00000 -1.50000 H26B 2 0.857217 1.138031 0.019336 11.00000 -1.50000 H26C 2 0.868955 1.311313 0.019727 11.00000 -1.50000 AFIX 0 C27 1 0.722493 1.108533 0.078081 11.00000 0.04780 0.03364 = 0.03597 0.00122 0.00315 -0.01043 AFIX 137 H27A 2 0.693306 1.119439 0.109454 11.00000 -1.50000 H27B 2 0.762118 1.018167 0.081947 11.00000 -1.50000 H27C 2 0.667242 1.105153 0.044141 11.00000 -1.50000 AFIX 0 C28 1 0.856713 1.108342 0.205227 11.00000 0.04847 0.02121 = 0.02748 0.00168 0.01130 0.00258 AFIX 137 H28A 2 0.877187 1.110093 0.245401 11.00000 -1.50000 H28B 2 0.878661 1.016505 0.192225 11.00000 -1.50000 H28C 2 0.782201 1.116891 0.192194 11.00000 -1.50000 AFIX 0 C29 1 1.020883 1.238117 0.212045 11.00000 0.03317 0.03452 = 0.03610 -0.00098 0.01094 0.01246 AFIX 137 H29A 2 1.052294 1.322869 0.199465 11.00000 -1.50000 H29B 2 1.053127 1.149057 0.203321 11.00000 -1.50000 H29C 2 1.030471 1.244454 0.251778 11.00000 -1.50000 AFIX 0 N25 3 0.863630 1.374249 0.199425 11.00000 0.02284 0.02370 = 0.02197 0.00059 0.00667 0.00282 AFIX 137 H25A 2 0.888418 1.451114 0.184200 11.00000 -1.50000 H25B 2 0.882318 1.383124 0.236586 11.00000 -1.50000 H25C 2 0.794230 1.372661 0.187248 11.00000 -1.50000 AFIX 0 MOLE 3 C31 1 0.645818 0.672491 0.162726 11.00000 0.02323 0.01916 = 0.02485 -0.00037 0.01107 0.00223 C32 1 0.610843 0.800484 0.124968 11.00000 0.02421 0.03117 = 0.03084 0.00604 0.01293 0.00241 AFIX 23 H32A 2 0.648609 0.800256 0.096349 11.00000 -1.20000 H32B 2 0.628341 0.891510 0.146315 11.00000 -1.20000 AFIX 0 C33 1 0.497239 0.799758 0.097449 11.00000 0.02401 0.03749 = 0.02504 0.00469 0.00706 0.00284 AFIX 23 H33A 2 0.481215 0.880185 0.070493 11.00000 -1.20000 H33B 2 0.479120 0.707221 0.077178 11.00000 -1.20000 AFIX 0 C34 1 0.433107 0.816277 0.137373 11.00000 0.01791 0.02230 = 0.02708 0.00388 0.00325 0.00580 O31A 4 0.739254 0.638395 0.174528 11.00000 0.01710 0.03188 = 0.03845 0.00726 0.01022 0.00574 O31B 4 0.580766 0.607157 0.181338 11.00000 0.02613 0.02367 = 0.02996 0.00538 0.01359 0.00249 O34A 4 0.346466 0.745992 0.123149 11.00000 0.01947 0.03493 = 0.03004 -0.00844 0.00835 -0.00274 AFIX 147 H34 2 0.312413 0.763511 0.145795 11.00000 -1.50000 AFIX 0 O34B 4 0.459532 0.892520 0.178590 11.00000 0.02526 0.02508 = 0.03214 -0.00677 0.00751 -0.00103 MOLE 4 C41 1 0.253431 0.135656 0.049064 11.00000 0.08239 0.03259 = 0.04499 -0.01129 -0.02423 0.01516 AFIX 137 H41A 2 0.207518 0.122412 0.072848 11.00000 -1.50000 H41B 2 0.298812 0.051224 0.052457 11.00000 -1.50000 H41C 2 0.212984 0.145227 0.010916 11.00000 -1.50000 AFIX 0 C42 1 0.317463 0.273327 0.066205 11.00000 0.05141 0.02989 = 0.02982 -0.00240 -0.00409 0.01069 C43 1 0.397469 0.253848 0.121871 11.00000 0.03128 0.02912 = 0.01937 -0.00220 0.00440 0.00508 AFIX 23 H43A 2 0.449107 0.331382 0.124149 11.00000 -1.20000 H43B 2 0.432604 0.160382 0.119869 11.00000 -1.20000 AFIX 0 C44 1 0.369039 0.254274 0.177249 11.00000 0.02061 0.02092 = 0.02398 0.00166 0.00166 -0.00123 C46 1 0.379950 0.301156 0.024156 11.00000 0.09947 0.07285 = 0.02132 0.00778 0.01208 0.02539 AFIX 137 H46A 2 0.333427 0.309516 -0.012636 11.00000 -1.50000 H46B 2 0.427179 0.219973 0.024951 11.00000 -1.50000 H46C 2 0.418889 0.391636 0.033475 11.00000 -1.50000 AFIX 0 C47 1 0.246387 0.402958 0.064414 11.00000 0.06069 0.02859 = 0.03140 -0.00058 -0.00793 0.01342 AFIX 137 H47A 2 0.203951 0.416482 0.026864 11.00000 -1.50000 H47B 2 0.287154 0.490789 0.076328 11.00000 -1.50000 H47C 2 0.202395 0.384876 0.088900 11.00000 -1.50000 AFIX 0 C48 1 0.277208 0.161473 0.179695 11.00000 0.02654 0.03048 = 0.04011 0.00249 0.00402 -0.00104 AFIX 137 H48A 2 0.287172 0.061882 0.168247 11.00000 -1.50000 H48B 2 0.215189 0.202426 0.155106 11.00000 -1.50000 H48C 2 0.270202 0.160430 0.217307 11.00000 -1.50000 AFIX 0 C49 1 0.358614 0.408249 0.198463 11.00000 0.03194 0.02780 = 0.02845 -0.00174 0.00399 0.00438 AFIX 137 H49A 2 0.356220 0.403290 0.236835 11.00000 -1.50000 H49B 2 0.295554 0.452845 0.176344 11.00000 -1.50000 H49C 2 0.417402 0.467042 0.195773 11.00000 -1.50000 AFIX 0 N45 3 0.460943 0.186733 0.216827 11.00000 0.02241 0.02280 = 0.02046 0.00088 0.00729 -0.00080 AFIX 137 H45A 2 0.452345 0.189180 0.251329 11.00000 -1.50000 H45B 2 0.518124 0.237565 0.216014 11.00000 -1.50000 H45C 2 0.467700 0.092783 0.206969 11.00000 -1.50000 AFIX 0 MOLE 5 O1W 4 0.641729 1.328295 0.209362 11.00000 0.02339 0.02909 = 0.02813 0.00209 0.00415 0.00189 H1W 2 0.681836 1.326608 0.241118 11.00000 0.04004 H2W 2 0.620973 1.415160 0.203612 11.00000 0.06423 HKLF 4 REM 07skc0032p21c in P2(1)/c REM R1 = 0.1087 for 3706 Fo > 4sig(Fo) and 0.2073 for all 6913 data REM 338 parameters refined using 3 restraints END WGHT 0.0000 7.5677 REM Highest difference peak 0.320, deepest hole -0.361, 1-sigma level 0.075 Q1 1 0.6594 0.8344 0.1608 11.00000 0.05 0.32 Q2 1 0.4018 0.1986 0.0213 11.00000 0.05 0.30 Q3 1 0.2717 0.2266 0.0586 11.00000 0.05 0.30 Q4 1 0.9496 0.7064 0.0856 11.00000 0.05 0.29 Q5 1 0.3201 0.7136 0.0908 11.00000 0.05 0.29 Q6 1 0.7420 1.1807 0.2427 11.00000 0.05 0.29 Q7 1 0.8900 1.0627 0.0507 11.00000 0.05 0.28 Q8 1 0.8326 1.3810 0.2611 11.00000 0.05 0.28 Q9 1 0.9337 0.8759 0.0211 11.00000 0.05 0.27 Q10 1 0.3555 0.2757 0.0485 11.00000 0.05 0.27