REM TRY 1 FINAL CC 89.11 TIME 0 SECS REM Fragments: 9 9 9 9 REM TITL cfc1m in P1 CELL 1.54178 5.4215 5.0420 21.6621 90.000 95.886 90.000 ZERR 2.00 0.0006 0.0006 0.0028 0.000 0.008 0.000 LATT -1 SFAC C H O UNIT 34 28 2 TEMP -173.150 SIZE 0.022 0.042 0.255 L.S. 12 FMAP 2 PLAN 30 LIST 4 WGHT 0.100000 FVAR 0.43138 C001 1 0.766921 0.192832 0.963455 11.00000 0.01689 C002 1 0.799785 0.807261 0.884141 11.00000 0.01979 C003 1 0.438477 0.909841 0.832539 11.00000 0.02650 C004 1 0.290403 -0.203805 1.385235 11.00000 0.01835 C005 1 0.563591 0.320943 0.954506 11.00000 0.04628 C006 1 -0.066864 -0.309434 1.331689 11.00000 0.02666 C007 1 -0.111702 0.304331 1.411712 11.00000 0.02214 C008 1 0.393965 0.295537 0.911113 11.00000 0.02447 C009 1 0.262275 0.403468 1.462652 11.00000 0.01471 C010 1 0.645373 0.760023 0.840876 11.00000 0.03968 C011 1 0.682759 0.551506 0.794479 11.00000 0.03999 C012 1 0.187980 0.036735 1.295510 11.00000 0.03943 C013 1 0.698815 0.581092 1.050092 11.00000 0.06467 C014 1 0.481846 0.520327 0.744334 11.00000 0.03076 C015 1 0.734527 0.159056 0.706805 11.00000 0.03263 C016 1 0.538480 0.535530 1.002165 11.00000 0.03404 C017 1 0.048780 0.053102 1.503732 11.00000 0.03692 C018 1 -0.032645 -0.319673 1.589368 11.00000 0.05202 C019 1 0.243112 0.434448 1.206474 11.00000 0.04286 C020 1 -0.015252 0.093382 1.244343 11.00000 0.04802 C021 1 0.529672 0.309988 0.699224 11.00000 0.05649 C022 1 0.074599 0.271510 1.455805 11.00000 0.02966 C023 1 0.307678 0.719652 0.996034 11.00000 0.06782 C024 1 0.462348 0.909221 1.090591 11.00000 0.06497 C025 1 0.207556 0.031817 1.550295 11.00000 0.04184 C026 1 0.377021 0.187269 1.299335 11.00000 0.04956 C027 1 0.683667 0.763274 1.093818 11.00000 0.04191 C028 1 0.163576 -0.168036 1.343552 11.00000 0.06013 C029 1 0.188914 -0.181293 1.594728 11.00000 0.03862 C030 1 0.879002 0.411958 0.799590 11.00000 0.03216 C031 1 0.029559 0.261106 1.199758 11.00000 0.05918 C032 1 -0.191792 -0.107520 1.495402 11.00000 0.05314 C033 1 0.929660 0.194238 0.754440 11.00000 0.04737 C034 1 0.293340 0.877432 1.038494 11.00000 0.04504 C035 1 -0.211875 -0.295437 1.537356 11.00000 0.05050 C036 1 0.425139 0.385877 1.254442 11.00000 0.04576 HKLF 4 REM cfc1m in P1 REM R1 = 0.1662 for 1925 Fo > 4sig(Fo) and 0.1977 for all 2701 data REM 145 parameters refined using 3 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.281, deepest hole -0.599, 1-sigma level 0.164 Q1 1 0.7579 0.2067 0.9475 11.00000 0.05 1.28 Q2 1 0.2473 0.4001 1.4480 11.00000 0.05 1.23 Q3 1 0.3254 -0.2255 1.3739 11.00000 0.05 1.18 Q4 1 0.4375 0.8980 0.8476 11.00000 0.05 1.18 Q5 1 0.2652 0.4095 1.4785 11.00000 0.05 1.17 Q6 1 0.8257 0.8272 0.8718 11.00000 0.05 1.16 Q7 1 -0.1315 0.3331 1.4233 11.00000 0.05 1.11 Q8 1 -0.0669 -0.3063 1.3154 11.00000 0.05 1.11 Q9 1 -0.0571 -0.2935 1.3459 11.00000 0.05 1.11 Q10 1 0.7588 0.2001 0.9797 11.00000 0.05 1.11 Q11 1 0.4505 0.9161 0.8181 11.00000 0.05 1.08 Q12 1 0.3091 0.6247 0.7402 11.00000 0.05 0.73 Q13 1 -0.3899 -0.4049 1.5342 11.00000 0.05 0.65 Q14 1 -0.3225 -0.0845 1.4558 11.00000 0.05 0.63 Q15 1 -0.1864 -0.0149 1.2385 11.00000 0.05 0.63 Q16 1 0.1826 0.6788 0.9541 11.00000 0.05 0.60 Q17 1 0.3958 0.1275 1.5539 11.00000 0.05 0.60 Q18 1 -0.1071 0.3219 1.1605 11.00000 0.05 0.59 Q19 1 0.5985 0.4819 1.2564 11.00000 0.05 0.57 Q20 1 1.0359 0.4375 0.8432 11.00000 0.05 0.55 Q21 1 0.4138 0.2911 0.6604 11.00000 0.05 0.55 Q22 1 1.1156 0.0940 0.7548 11.00000 0.05 0.54 Q23 1 0.8867 0.4758 1.0535 11.00000 0.05 0.54 Q24 1 0.2991 -0.2098 1.6364 11.00000 0.05 0.50 Q25 1 0.7952 0.8023 1.1361 11.00000 0.05 0.50 Q26 1 0.2874 0.5383 1.1710 11.00000 0.05 0.50 Q27 1 0.5366 0.1672 1.3410 11.00000 0.05 0.48 Q28 1 0.0829 1.0177 1.0359 11.00000 0.05 0.47 Q29 1 0.6279 0.9392 0.8754 11.00000 0.05 0.47 Q30 1 0.8699 0.4338 0.7724 11.00000 0.05 0.46