TITL ssf1328 in P2(1)/c CELL 0.69050 6.6154 30.4775 15.2817 90.000 90.924 90.000 ZERR 8.00 0.0015 0.0068 0.0034 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 104 200 8 32 MERG 2 SHEL 7 0.77 HTAB N45 O31A HTAB N25 O1A EQIV_$1 x, -y+1/2, z+1/2 HTAB N45 O1A_$1 EQIV_$2 x-1, y, z HTAB N45 O31B_$2 HTAB N25 O1B_$2 EQIV_$3 x-1, -y+1/2, z-1/2 HTAB N25 O31A_$3 FMAP 2 PLAN 10 SIZE 0.01 0.03 0.08 ACTA CONF BOND $H L.S. 4 TEMP -153.00 WGHT 0.064300 EXTI 0.027582 FVAR 0.20206 MOLE 1 C1 1 0.727142 0.206119 0.982480 11.00000 0.03753 0.03400 = 0.02938 -0.00517 -0.00145 -0.00050 C2 1 0.613477 0.182875 1.051988 11.00000 0.03094 0.04953 = 0.03518 0.00051 -0.00064 0.00523 AFIX 43 H2 2 0.548471 0.201171 1.093266 11.00000 -1.20000 AFIX 0 C3 1 0.590828 0.139803 1.063982 11.00000 0.03420 0.04783 = 0.03511 0.00808 0.00157 0.00423 AFIX 43 H3 2 0.514146 0.130358 1.112519 11.00000 -1.20000 AFIX 0 C4 1 0.675788 0.106471 1.007658 11.00000 0.03137 0.04301 = 0.04159 0.00740 -0.00614 -0.00232 C5 1 0.739214 0.030300 0.995599 11.00000 0.06015 0.04216 = 0.07900 0.00358 0.00155 0.00577 AFIX 137 H5A 2 0.665084 0.026001 0.940223 11.00000 -1.50000 H5B 2 0.731662 0.003491 1.030804 11.00000 -1.50000 H5C 2 0.881000 0.036979 0.983600 11.00000 -1.50000 AFIX 0 O1A 4 0.620420 0.224592 0.923037 11.00000 0.03690 0.04298 = 0.03543 0.00649 -0.00636 0.00060 O1B 4 0.914451 0.208917 0.991163 11.00000 0.02997 0.04798 = 0.03668 0.00394 -0.00205 -0.00147 O4A 4 0.651039 0.066138 1.042795 11.00000 0.04392 0.03852 = 0.05462 0.00895 0.00098 -0.00014 O4B 4 0.760875 0.112337 0.938752 11.00000 0.04744 0.04846 = 0.04137 0.00188 0.00177 0.00304 MOLE 2 C21 1 0.102859 0.100764 0.708666 11.00000 0.06547 0.04256 = 0.04930 -0.00651 -0.01608 0.00362 AFIX 137 H21A 2 0.121960 0.123190 0.663592 11.00000 -1.50000 H21B 2 -0.033174 0.103442 0.732557 11.00000 -1.50000 H21C 2 0.119127 0.071578 0.682802 11.00000 -1.50000 AFIX 0 C22 1 0.259827 0.107127 0.782026 11.00000 0.04136 0.03772 = 0.03235 -0.00111 -0.00528 0.00392 C23 1 0.227393 0.149391 0.835933 11.00000 0.03225 0.03901 = 0.03009 -0.00048 -0.00364 0.00063 AFIX 23 H23A 2 0.110265 0.143838 0.873896 11.00000 -1.20000 H23B 2 0.346908 0.152479 0.875275 11.00000 -1.20000 AFIX 0 C24 1 0.192292 0.194331 0.793442 11.00000 0.03571 0.03609 = 0.02755 -0.00488 -0.00289 0.00297 C26 1 0.472354 0.104639 0.743867 11.00000 0.05828 0.05035 = 0.04847 0.00131 0.00570 0.01413 AFIX 137 H26A 2 0.490717 0.076115 0.715479 11.00000 -1.50000 H26B 2 0.573289 0.108113 0.791002 11.00000 -1.50000 H26C 2 0.488952 0.128099 0.700718 11.00000 -1.50000 AFIX 0 C27 1 0.239353 0.068803 0.847164 11.00000 0.05436 0.04110 = 0.04698 0.00043 -0.00620 0.00298 AFIX 137 H27A 2 0.103904 0.069185 0.872193 11.00000 -1.50000 H27B 2 0.340924 0.071914 0.894146 11.00000 -1.50000 H27C 2 0.260220 0.040955 0.816549 11.00000 -1.50000 AFIX 0 C28 1 0.349853 0.207740 0.726613 11.00000 0.04412 0.04326 = 0.03748 0.00188 0.00103 0.00089 AFIX 137 H28A 2 0.485536 0.204312 0.752393 11.00000 -1.50000 H28B 2 0.328583 0.238459 0.709902 11.00000 -1.50000 H28C 2 0.336581 0.189056 0.674645 11.00000 -1.50000 AFIX 0 C29 1 -0.021228 0.200705 0.755954 11.00000 0.04177 0.04409 = 0.04044 -0.00161 -0.01202 0.00582 AFIX 137 H29A 2 -0.040857 0.231573 0.739992 11.00000 -1.50000 H29B 2 -0.120198 0.192338 0.799972 11.00000 -1.50000 H29C 2 -0.039563 0.182292 0.703854 11.00000 -1.50000 AFIX 0 N25 3 0.211575 0.226568 0.868383 11.00000 0.03189 0.03602 = 0.03331 0.00254 -0.00254 0.00024 AFIX 137 H25A 2 0.337468 0.224536 0.892931 11.00000 0.06459 H25B 2 0.117544 0.220265 0.909338 11.00000 0.05117 H25C 2 0.191311 0.254294 0.847961 11.00000 0.04095 AFIX 0 MOLE 3 C31 1 1.208517 0.174350 1.241455 11.00000 0.03318 0.03854 = 0.03277 0.00196 -0.00753 0.00030 C32 1 1.101462 0.151759 1.167635 11.00000 0.03257 0.04749 = 0.03548 -0.00298 -0.00542 0.00527 AFIX 43 H32 2 1.036147 0.170030 1.125496 11.00000 -1.20000 AFIX 0 C33 1 1.087805 0.108728 1.154585 11.00000 0.03919 0.04997 = 0.04467 -0.00759 -0.01397 0.00285 AFIX 43 H33 2 1.017344 0.098710 1.103742 11.00000 -1.20000 AFIX 0 C34 1 1.174464 0.076108 1.213620 11.00000 0.03021 0.04429 = 0.04774 -0.01098 -0.00825 0.00036 C35 1 1.230227 0.000441 1.236221 11.00000 0.06702 0.03795 = 0.07376 -0.00134 -0.02229 0.00753 AFIX 137 H35A 2 1.378039 0.001701 1.233658 11.00000 -1.50000 H35B 2 1.183069 -0.028042 1.214238 11.00000 -1.50000 H35C 2 1.187970 0.004176 1.296939 11.00000 -1.50000 AFIX 0 O31A 4 1.101179 0.190265 1.301389 11.00000 0.03642 0.04084 = 0.03710 -0.00635 0.00322 -0.00118 O31B 4 1.395232 0.178925 1.235790 11.00000 0.03209 0.04958 = 0.03045 -0.00156 -0.00233 -0.00381 O34A 4 1.264141 0.083581 1.281465 11.00000 0.04963 0.04504 = 0.04863 -0.00324 -0.01552 -0.00229 O34B 4 1.144230 0.035033 1.182953 11.00000 0.05154 0.04201 = 0.06077 -0.00838 -0.01622 0.00150 MOLE 4 C41 1 0.735442 0.033871 1.367575 11.00000 0.05498 0.03937 = 0.05607 0.00117 -0.01235 0.00322 AFIX 137 H41A 2 0.773532 0.005805 1.394442 11.00000 -1.50000 H41B 2 0.821087 0.039440 1.317036 11.00000 -1.50000 H41C 2 0.593491 0.032733 1.348357 11.00000 -1.50000 AFIX 0 C42 1 0.764009 0.070933 1.434830 11.00000 0.04403 0.03506 = 0.03458 0.00054 -0.00494 -0.00272 C43 1 0.722800 0.114018 1.384617 11.00000 0.03364 0.03920 = 0.03165 -0.00033 -0.00665 -0.00187 AFIX 23 H43A 2 0.836858 0.118035 1.344238 11.00000 -1.20000 H43B 2 0.600995 0.108855 1.347556 11.00000 -1.20000 AFIX 0 C44 1 0.691307 0.158384 1.430386 11.00000 0.03362 0.03600 = 0.02683 0.00537 -0.00385 0.00352 C46 1 0.620642 0.062653 1.509630 11.00000 0.07440 0.04512 = 0.05800 0.01246 0.00800 -0.00162 AFIX 137 H46A 2 0.642151 0.032951 1.532513 11.00000 -1.50000 H46B 2 0.480740 0.065581 1.488368 11.00000 -1.50000 H46C 2 0.646488 0.084083 1.556295 11.00000 -1.50000 AFIX 0 C47 1 0.984008 0.068333 1.469397 11.00000 0.05837 0.04472 = 0.04841 -0.00305 -0.01770 0.00924 AFIX 137 H47A 2 1.004561 0.090040 1.516006 11.00000 -1.50000 H47B 2 1.076755 0.074426 1.421534 11.00000 -1.50000 H47C 2 1.010501 0.038879 1.492615 11.00000 -1.50000 AFIX 0 C48 1 0.855682 0.170701 1.497594 11.00000 0.05176 0.04331 = 0.03339 -0.00215 -0.00971 0.00183 AFIX 137 H48A 2 0.988908 0.167482 1.471212 11.00000 -1.50000 H48B 2 0.846627 0.151312 1.548539 11.00000 -1.50000 H48C 2 0.836768 0.201198 1.516068 11.00000 -1.50000 AFIX 0 C49 1 0.480313 0.163704 1.468813 11.00000 0.04293 0.04793 = 0.03730 0.00592 0.00303 0.00688 AFIX 137 H49A 2 0.460296 0.194314 1.486303 11.00000 -1.50000 H49B 2 0.467711 0.144624 1.520055 11.00000 -1.50000 H49C 2 0.377929 0.155580 1.424670 11.00000 -1.50000 AFIX 0 N45 3 0.703301 0.191733 1.357830 11.00000 0.02963 0.03814 = 0.03378 -0.00388 -0.00120 0.00017 AFIX 137 H45A 2 0.824546 0.189265 1.330970 11.00000 0.03271 H45B 2 0.690936 0.219185 1.380541 11.00000 0.04443 H45C 2 0.601662 0.186884 1.318171 11.00000 0.04998 HKLF 4 REM ssf1328 in P2(1)/c REM R1 = 0.0498 for 2532 Fo > 4sig(Fo) and 0.1103 for all 4405 data REM 346 parameters refined using 0 restraints END WGHT 0.0645 0.0000 REM Highest difference peak 0.190, deepest hole -0.183, 1-sigma level 0.045 Q1 1 0.0370 0.0766 0.6186 11.00000 0.05 0.19 Q2 1 0.8633 0.0683 1.4467 11.00000 0.05 0.19 Q3 1 1.2694 0.1676 1.3422 11.00000 0.05 0.18 Q4 1 0.8310 0.0714 1.0630 11.00000 0.05 0.16 Q5 1 1.0050 0.0333 1.1378 11.00000 0.05 0.16 Q6 1 0.7836 0.0105 1.0632 11.00000 0.05 0.16 Q7 1 0.9548 0.0354 1.5167 11.00000 0.05 0.15 Q8 1 0.7093 0.0658 1.4599 11.00000 0.05 0.15 Q9 1 0.0811 0.1989 0.7846 11.00000 0.05 0.15 Q10 1 -0.2137 0.2092 0.7003 11.00000 0.05 0.15