TITL s93 in C2/c CELL 0.71073 31.7262 14.3868 23.1234 90.000 123.332 90.000 ZERR 4.00 0.0017 0.0007 0.0013 0.000 0.003 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O SI UNIT 140 392 28 108 32 MERG 2 OMIT -3.00 55.00 OMIT 0 4 0 SHEL 7 0.77 EQIV $1 -X+2, Y, -Z+1/2 FREE C41 C45_$1 FREE C42 C45_$1 FREE C44 C44_$1 FREE C45 C42_$1 FREE C45 C41_$1 DELU SIMU htab FMAP 2 PLAN 10 SIZE 0.16 0.50 0.62 ACTA BOND $H BUMP -0.01000 L.S. 10 TEMP -153.00 WGHT 0.200000 FVAR 0.58702 MOLE 1 O1 4 0.848912 0.744574 0.069462 11.00000 0.02956 0.04440 = 0.02953 0.00912 0.01778 0.00791 O2 4 0.795288 0.588997 0.028166 11.00000 0.03343 0.04255 = 0.02550 -0.00012 0.01353 0.00770 O3 4 0.755045 0.662491 -0.095270 11.00000 0.04972 0.03296 = 0.02888 0.00192 0.02751 0.00245 O4 4 0.796281 0.827168 -0.051648 11.00000 0.03408 0.04721 = 0.02045 -0.00247 0.01605 -0.00123 O5 4 0.882743 0.899928 0.048131 11.00000 0.02814 0.04799 = 0.02795 -0.00208 0.01777 -0.00253 O6 4 0.881068 0.596604 0.150336 11.00000 0.02618 0.04520 = 0.02294 0.00785 0.01156 0.01280 O7 4 0.749421 0.481704 -0.082913 11.00000 0.04798 0.03315 = 0.03555 -0.00337 0.02904 0.00589 O8 4 0.750614 0.784345 -0.183699 11.00000 0.03502 0.04624 = 0.02095 0.00242 0.01988 0.00411 O9 4 0.803327 0.902899 0.057145 11.00000 0.03102 0.04020 = 0.03207 -0.00536 0.02108 0.00184 O10 4 0.802210 0.688387 0.128708 11.00000 0.03024 0.05210 = 0.02448 0.00499 0.01900 0.01001 SI1 5 0.833981 0.845234 0.031220 11.00000 0.02337 0.03752 = 0.01930 0.00009 0.01359 0.00196 SI2 5 0.832021 0.654463 0.094002 11.00000 0.02220 0.03964 = 0.01774 0.00348 0.01187 0.00783 SI3 5 0.749107 0.579880 -0.052561 11.00000 0.02920 0.03079 = 0.02028 -0.00055 0.01686 0.00460 SI4 5 0.750148 0.771673 -0.115953 11.00000 0.02543 0.03585 = 0.01598 0.00188 0.01405 0.00474 MOLE 2 C11 1 0.998987 0.876048 0.109223 11.00000 0.03653 0.34285 = 0.06110 0.05064 0.01451 -0.01086 AFIX 23 H11A 2 0.976519 0.922635 0.074132 11.00000 -1.20000 H11B 2 1.005333 0.827601 0.084486 11.00000 -1.20000 AFIX 0 C12 1 1.045952 0.921164 0.155060 11.00000 0.06257 0.16243 = 0.08271 0.06507 0.02205 0.00508 AFIX 23 H12A 2 1.038184 0.980013 0.169529 11.00000 -1.20000 H12B 2 1.059832 0.938494 0.127267 11.00000 -1.20000 AFIX 0 C13 1 1.133058 0.925094 0.252864 11.00000 0.09003 0.27821 = 0.09823 0.00218 0.02378 -0.09687 AFIX 33 H13A 2 1.157994 0.890027 0.294092 11.00000 -1.50000 H13B 2 1.128272 0.986522 0.266732 11.00000 -1.50000 H13C 2 1.145059 0.932361 0.222081 11.00000 -1.50000 AFIX 0 C14 1 1.072862 0.852111 0.268441 11.00000 0.06116 0.25180 = 0.04781 0.04975 0.01515 -0.01151 AFIX 33 H14A 2 1.040934 0.817767 0.244474 11.00000 -1.50000 H14B 2 1.069123 0.909126 0.288412 11.00000 -1.50000 H14C 2 1.099443 0.813394 0.305435 11.00000 -1.50000 AFIX 0 C15 1 1.103370 0.787025 0.204243 11.00000 0.34065 0.15334 = 0.15041 0.03023 0.11985 0.12448 AFIX 33 H15A 2 1.074484 0.744745 0.179681 11.00000 -1.50000 H15B 2 1.129498 0.758868 0.248276 11.00000 -1.50000 H15C 2 1.117029 0.798517 0.175812 11.00000 -1.50000 AFIX 0 N11 3 1.086786 0.876698 0.217873 11.00000 0.03934 0.07648 = 0.03371 0.00990 0.00932 -0.00460 O11 4 0.971371 0.833944 0.132668 11.00000 0.02434 0.10822 = 0.04668 0.00056 0.01026 0.00328 AFIX 147 H11 2 0.943083 0.817433 0.098592 11.00000 -1.50000 AFIX 0 MOLE 3 same C11 > O11 C21 1 0.710424 0.329892 0.174122 11.00000 0.13073 0.18103 = 0.08122 0.04432 0.07145 0.01179 AFIX 23 H21A 2 0.689296 0.385502 0.151171 11.00000 -1.20000 H21B 2 0.688076 0.280114 0.172024 11.00000 -1.20000 AFIX 0 C22 1 0.732797 0.298806 0.134390 11.00000 0.15774 0.08448 = 0.06414 0.00816 0.06895 -0.01600 AFIX 23 H22A 2 0.761596 0.257044 0.164350 11.00000 -1.20000 H22B 2 0.707142 0.262059 0.093944 11.00000 -1.20000 AFIX 0 C23 1 0.719586 0.452238 0.076185 11.00000 0.30036 0.11818 = 0.13834 0.06912 0.15434 0.09294 AFIX 33 H23A 2 0.736771 0.495387 0.062922 11.00000 -1.50000 H23B 2 0.712619 0.483547 0.107714 11.00000 -1.50000 H23C 2 0.687771 0.431929 0.034694 11.00000 -1.50000 AFIX 0 C24 1 0.767869 0.338411 0.064935 11.00000 0.30709 0.13450 = 0.15334 0.01999 0.19263 0.03165 AFIX 33 H24A 2 0.789996 0.284663 0.087489 11.00000 -1.50000 H24B 2 0.786397 0.387297 0.058410 11.00000 -1.50000 H24C 2 0.738509 0.319674 0.019832 11.00000 -1.50000 AFIX 0 C25 1 0.795610 0.420083 0.170891 11.00000 0.15641 0.15220 = 0.14550 -0.03693 0.11550 -0.05827 AFIX 33 H25A 2 0.821060 0.372791 0.198980 11.00000 -1.50000 H25B 2 0.785261 0.451271 0.198850 11.00000 -1.50000 H25C 2 0.809896 0.465870 0.154895 11.00000 -1.50000 AFIX 0 N21 3 0.750559 0.374579 0.109490 11.00000 0.12252 0.05105 = 0.05031 0.00532 0.05651 0.00006 O21 4 0.747275 0.351928 0.245909 11.00000 0.18120 0.06507 = 0.07616 0.00803 0.10101 -0.00693 AFIX 147 H21 2 0.751330 0.305706 0.270668 11.00000 -1.50000 AFIX 0 MOLE 4 SAME C11 > O11 C31 1 1.002369 0.624210 0.047804 11.00000 0.08588 0.41704 = 0.39556 -0.08437 -0.03524 0.04450 AFIX 23 H31A 2 1.032816 0.630597 0.046283 11.00000 -1.20000 H31B 2 0.996680 0.686029 0.061154 11.00000 -1.20000 AFIX 0 C32 1 0.959826 0.610486 -0.025248 11.00000 0.09145 0.35262 = 0.30257 -0.07904 0.11158 0.03990 AFIX 23 H32A 2 0.965764 0.655256 -0.052564 11.00000 -1.20000 H32B 2 0.965022 0.547970 -0.038202 11.00000 -1.20000 AFIX 0 C33 1 0.897896 0.696994 -0.024749 11.00000 0.09242 0.27882 = 0.21847 -0.19276 0.07414 -0.02819 AFIX 33 H33A 2 0.861923 0.703095 -0.042855 11.00000 -1.50000 H33B 2 0.909261 0.752083 -0.037433 11.00000 -1.50000 H33C 2 0.917145 0.691325 0.025775 11.00000 -1.50000 AFIX 0 C34 1 0.866583 0.621478 -0.131063 11.00000 0.25934 0.24467 = 0.08596 -0.06642 0.02534 -0.01963 AFIX 33 H34A 2 0.870602 0.567993 -0.153871 11.00000 -1.50000 H34B 2 0.871329 0.679049 -0.149475 11.00000 -1.50000 H34C 2 0.832659 0.620724 -0.139797 11.00000 -1.50000 AFIX 0 C35 1 0.887288 0.545089 -0.025722 11.00000 0.32972 0.36736 = 0.39681 0.17972 0.16347 -0.10760 AFIX 33 H35A 2 0.890140 0.483259 -0.041055 11.00000 -1.50000 H35B 2 0.851915 0.557578 -0.042824 11.00000 -1.50000 H35C 2 0.907687 0.547504 0.024972 11.00000 -1.50000 AFIX 0 N31 3 0.905683 0.616298 -0.053430 11.00000 0.04868 0.06909 = 0.07633 0.00122 0.04042 0.01844 O31 4 1.017177 0.564045 0.106318 11.00000 0.09674 0.39677 = 0.30639 -0.14327 -0.05885 0.07505 AFIX 147 H31 2 0.993732 0.526509 0.095849 11.00000 -1.50000 AFIX 0 MOLE 5 SAME C11 > O11 C41 1 0.915454 0.377141 0.180556 10.50000 0.09179 0.09582 = 0.09513 0.04665 0.04874 0.03444 AFIX 23 H41A 2 0.888448 0.338099 0.177065 10.50000 -1.20000 H41B 2 0.926195 0.421320 0.219081 10.50000 -1.20000 AFIX 0 C42 1 0.958744 0.315795 0.200580 10.50000 0.09491 0.20371 = 0.12972 0.08697 0.04598 0.07406 AFIX 23 H42A 2 0.973523 0.296183 0.249100 10.50000 -1.20000 H42B 2 0.945561 0.259195 0.171548 10.50000 -1.20000 AFIX 0 C43 1 0.980740 0.362282 0.122474 10.50000 0.13151 0.49940 = 0.27558 0.19641 0.15946 0.17094 AFIX 33 H43A 2 1.008023 0.384152 0.117886 10.50000 -1.50000 H43B 2 0.953005 0.407315 0.100991 10.50000 -1.50000 H43C 2 0.968540 0.301974 0.099395 10.50000 -1.50000 AFIX 0 C44 1 1.009144 0.454040 0.216891 10.50000 0.28149 0.30634 = 0.45416 0.06911 0.11507 -0.06273 AFIX 33 H44A 2 1.023546 0.459004 0.266660 10.50000 -1.50000 H44B 2 0.977267 0.488453 0.191276 10.50000 -1.50000 H44C 2 1.032819 0.480193 0.206546 10.50000 -1.50000 AFIX 0 C45 1 1.045363 0.302343 0.217513 10.50000 0.13079 0.47322 = 0.42165 0.30193 0.15080 0.13584 AFIX 33 H45A 2 1.063651 0.290407 0.267377 10.50000 -1.50000 H45B 2 1.066549 0.339433 0.207527 10.50000 -1.50000 H45C 2 1.037030 0.243117 0.192600 10.50000 -1.50000 AFIX 0 N41 3 0.999534 0.352486 0.195488 10.50000 0.10197 0.29771 = 0.22920 0.10875 0.08094 0.05709 O41 4 0.894307 0.428266 0.120504 10.50000 0.07086 0.04986 = 0.04057 0.00150 0.02139 0.02193 AFIX 147 H41 2 0.889169 0.393633 0.087983 10.50000 -1.50000 HKLF 4 REM s93 in C2/c REM R1 = 0.0961 for 7730 Fo > 4sig(Fo) and 0.1126 for all 10096 data REM 383 parameters refined using 410 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.167, deepest hole -0.864, 1-sigma level 0.129 Q1 1 1.0310 0.4760 0.1121 11.00000 0.05 1.17 Q2 1 1.0414 0.3793 0.1128 11.00000 0.05 0.97 Q3 1 0.7862 0.3506 0.2849 11.00000 0.05 0.96 Q4 1 1.0247 0.6242 0.0014 11.00000 0.05 0.90 Q5 1 0.9088 0.5111 -0.0489 11.00000 0.05 0.89 Q6 1 0.7803 0.3188 0.2229 11.00000 0.05 0.87 Q7 1 0.9146 0.5876 -0.1015 11.00000 0.05 0.86 Q8 1 0.8813 0.4813 0.0011 11.00000 0.05 0.86 Q9 1 0.7101 0.3606 0.0264 11.00000 0.05 0.86 Q10 1 1.0555 0.8273 0.1555 11.00000 0.05 0.85