TITL s92 in P-1 CELL 0.71073 6.1793 17.1497 20.2838 75.314 89.542 84.133 ZERR 2.00 0.0032 0.0071 0.0071 0.070 0.061 0.035 LATT 1 SFAC C H O CL UNIT 92 98 12 6 MERG 2 OMIT -3.00 55.00 OMIT 0 12 6 OMIT 0 14 7 SHEL 7 0.77 HTAB O1 O21 EQIV $1 -X, -Y+1, -Z+1 EQIV $2 -X, -Y+1, -Z EQIV $3 X+1, Y, Z EQIV $4 X-1, Y+1, Z HTAB O2 O22_$1 HTAB O21 O1_$2 HTAB O22 O42_$3 HTAB O41 O1_$4 HTAB O42 O2_$1 FMAP 2 PLAN 5 SIZE 0.03 0.10 0.18 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.067500 1.100000 EXTI 0.005884 FVAR 0.23573 MOLE 1 C1 1 -0.273889 0.537613 0.334909 11.00000 0.02765 0.02388 = 0.02845 -0.00262 0.00015 -0.00310 C2 1 -0.171968 0.609412 0.350089 11.00000 0.03288 0.02595 = 0.03266 -0.00819 0.00293 -0.00394 AFIX 137 H2A 2 -0.233393 0.620433 0.391897 11.00000 -1.50000 H2B 2 -0.203395 0.657463 0.312007 11.00000 -1.50000 H2C 2 -0.014118 0.596127 0.356043 11.00000 -1.50000 AFIX 0 C3 1 -0.519860 0.562546 0.323236 11.00000 0.02692 0.03171 = 0.04033 -0.00188 -0.00220 -0.00003 AFIX 137 H3A 2 -0.591530 0.516281 0.317369 11.00000 -1.50000 H3B 2 -0.544255 0.607410 0.282227 11.00000 -1.50000 H3C 2 -0.580354 0.579818 0.362682 11.00000 -1.50000 AFIX 0 C4 1 -0.183469 0.516407 0.270369 11.00000 0.02507 0.02641 = 0.02589 -0.00079 -0.00392 -0.00219 C5 1 -0.039422 0.561193 0.227741 11.00000 0.03351 0.02770 = 0.02738 -0.00484 -0.00204 -0.00738 AFIX 43 H5 2 0.008011 0.607610 0.238413 11.00000 -1.20000 AFIX 0 C6 1 0.036376 0.539399 0.169920 11.00000 0.03657 0.03167 = 0.02533 -0.00219 0.00063 -0.00888 AFIX 43 H6 2 0.136009 0.570540 0.141473 11.00000 -1.20000 AFIX 0 C7 1 -0.031650 0.473245 0.153634 11.00000 0.03487 0.03068 = 0.02370 -0.00667 -0.00583 -0.00068 C8 1 -0.176960 0.427861 0.194565 11.00000 0.03997 0.02933 = 0.03332 -0.00750 -0.00739 -0.00949 AFIX 43 H8 2 -0.226011 0.382188 0.183041 11.00000 -1.20000 AFIX 0 C9 1 -0.249840 0.449697 0.252327 11.00000 0.03280 0.03014 = 0.02734 -0.00414 -0.00148 -0.00779 AFIX 43 H9 2 -0.348690 0.418064 0.280704 11.00000 -1.20000 AFIX 0 C10 1 -0.224384 0.464654 0.396079 11.00000 0.02501 0.02285 = 0.02736 -0.00747 0.00064 -0.00476 C11 1 -0.375396 0.437556 0.444703 11.00000 0.02370 0.02888 = 0.02872 -0.01006 0.00107 -0.00089 AFIX 43 H11 2 -0.519675 0.463673 0.439531 11.00000 -1.20000 AFIX 0 C12 1 -0.322474 0.373617 0.500561 11.00000 0.02968 0.02768 = 0.02485 -0.00833 0.00446 -0.00644 AFIX 43 H12 2 -0.429398 0.355965 0.533358 11.00000 -1.20000 AFIX 0 C13 1 -0.113154 0.335283 0.508661 11.00000 0.03020 0.02385 = 0.02141 -0.00721 -0.00415 -0.00253 C14 1 0.041153 0.360602 0.460913 11.00000 0.02095 0.03094 = 0.03131 -0.00363 0.00084 -0.00022 AFIX 43 H14 2 0.184872 0.333975 0.466116 11.00000 -1.20000 AFIX 0 C15 1 -0.014221 0.424608 0.405734 11.00000 0.02538 0.03112 = 0.02891 -0.00376 0.00397 -0.00559 AFIX 43 H15 2 0.093407 0.442190 0.373170 11.00000 -1.20000 AFIX 0 O1 3 0.044141 0.447527 0.097170 11.00000 0.04898 0.03521 = 0.02585 -0.00993 -0.00067 -0.00817 AFIX 147 H1 2 0.120047 0.481909 0.073652 11.00000 -1.50000 AFIX 0 O2 3 -0.051906 0.269997 0.562646 11.00000 0.03129 0.03051 = 0.02668 -0.00096 0.00326 -0.00345 AFIX 147 H2 2 -0.158160 0.259876 0.588382 11.00000 -1.50000 AFIX 0 MOLE 2 C21 1 0.490340 0.831239 0.068551 11.00000 0.03027 0.03370 = 0.02377 -0.00452 0.00194 -0.00976 C22 1 0.345001 0.908257 0.035108 11.00000 0.04418 0.02874 = 0.02941 -0.00266 -0.00265 -0.00743 AFIX 137 H22A 2 0.359639 0.920102 -0.014494 11.00000 -1.50000 H22B 2 0.388747 0.953573 0.051380 11.00000 -1.50000 H22C 2 0.193193 0.900605 0.046941 11.00000 -1.50000 AFIX 0 C23 1 0.722839 0.844591 0.045205 11.00000 0.03305 0.04615 = 0.03133 -0.00746 0.00391 -0.01138 AFIX 137 H23A 2 0.730662 0.850467 -0.004064 11.00000 -1.50000 H23B 2 0.822747 0.798011 0.068976 11.00000 -1.50000 H23C 2 0.763991 0.893846 0.055754 11.00000 -1.50000 AFIX 0 C24 1 0.426277 0.757085 0.047920 11.00000 0.02596 0.03113 = 0.02340 -0.00481 0.00405 -0.00230 C25 1 0.254580 0.760114 0.003578 11.00000 0.03291 0.03203 = 0.02444 -0.00528 0.00391 -0.00423 AFIX 43 H25 2 0.173626 0.810780 -0.016027 11.00000 -1.20000 AFIX 0 C26 1 0.197865 0.691401 -0.012915 11.00000 0.03696 0.04097 = 0.02214 -0.00892 0.00258 -0.00821 AFIX 43 H26 2 0.078709 0.695059 -0.043233 11.00000 -1.20000 AFIX 0 C27 1 0.313928 0.618026 0.014575 11.00000 0.04159 0.03151 = 0.02830 -0.01125 0.00639 -0.00765 C28 1 0.486989 0.612805 0.058577 11.00000 0.04505 0.03048 = 0.03531 -0.00754 0.00362 0.00370 AFIX 43 H28 2 0.569149 0.562123 0.077232 11.00000 -1.20000 AFIX 0 C29 1 0.539886 0.681859 0.075303 11.00000 0.03380 0.04321 = 0.02906 -0.01213 -0.00404 -0.00068 AFIX 43 H29 2 0.657227 0.677698 0.106395 11.00000 -1.20000 AFIX 0 C30 1 0.468245 0.816942 0.145964 11.00000 0.02485 0.02416 = 0.02612 -0.00360 0.00239 -0.00416 C31 1 0.283821 0.785295 0.177901 11.00000 0.02455 0.02898 = 0.03016 -0.00809 0.00006 -0.00475 AFIX 43 H31 2 0.176294 0.770844 0.151248 11.00000 -1.20000 AFIX 0 C32 1 0.252990 0.774401 0.246629 11.00000 0.02855 0.02814 = 0.02816 -0.00544 0.00576 -0.00728 AFIX 43 H32 2 0.125340 0.753223 0.267031 11.00000 -1.20000 AFIX 0 C33 1 0.409759 0.794596 0.285763 11.00000 0.02851 0.02156 = 0.02379 -0.00505 0.00295 -0.00315 C34 1 0.592546 0.827383 0.255839 11.00000 0.02767 0.03077 = 0.02768 -0.00942 -0.00136 -0.00597 AFIX 43 H34 2 0.698174 0.842562 0.282680 11.00000 -1.20000 AFIX 0 C35 1 0.620932 0.838003 0.186428 11.00000 0.02738 0.02949 = 0.02880 -0.00417 0.00371 -0.00853 AFIX 43 H35 2 0.747522 0.860161 0.166097 11.00000 -1.20000 AFIX 0 O21 3 0.260316 0.547040 0.002006 11.00000 0.05705 0.03432 = 0.03680 -0.01392 -0.00368 -0.00773 AFIX 147 H21 2 0.170262 0.557860 -0.030661 11.00000 -1.50000 AFIX 0 O22 3 0.375763 0.781202 0.354726 11.00000 0.03324 0.03424 = 0.02253 -0.00499 0.00045 -0.01080 AFIX 147 H22 2 0.480878 0.795360 0.373315 11.00000 -1.50000 AFIX 0 MOLE 3 C41 1 -0.277938 1.167091 0.376412 11.00000 0.02710 0.03099 = 0.03243 -0.01243 0.00044 -0.00612 C42 1 -0.046084 1.192296 0.376660 11.00000 0.03443 0.03575 = 0.04954 -0.01284 -0.00259 -0.00790 AFIX 137 H42A 2 0.038429 1.174426 0.341095 11.00000 -1.50000 H42B 2 0.023944 1.167122 0.421208 11.00000 -1.50000 H42C 2 -0.052948 1.251394 0.367835 11.00000 -1.50000 AFIX 0 C43 1 -0.402986 1.193302 0.433811 11.00000 0.03900 0.03700 = 0.03444 -0.01632 -0.00259 -0.00394 AFIX 137 H43A 2 -0.400527 1.251746 0.427719 11.00000 -1.50000 H43B 2 -0.334667 1.164167 0.477786 11.00000 -1.50000 H43C 2 -0.553969 1.180803 0.432744 11.00000 -1.50000 AFIX 0 C44 1 -0.380369 1.207337 0.306655 11.00000 0.02767 0.02435 = 0.03387 -0.00745 -0.00040 -0.00536 C45 1 -0.559021 1.265041 0.296322 11.00000 0.03456 0.02956 = 0.03624 -0.00756 0.00436 -0.00714 AFIX 43 H45 2 -0.619653 1.281575 0.334414 11.00000 -1.20000 AFIX 0 C46 1 -0.651781 1.299268 0.232783 11.00000 0.03251 0.02999 = 0.04047 -0.00197 0.00068 0.00189 AFIX 43 H46 2 -0.773516 1.339093 0.227303 11.00000 -1.20000 AFIX 0 C47 1 -0.566434 1.275247 0.176980 11.00000 0.04325 0.03258 = 0.03202 0.00067 -0.00171 -0.00930 C48 1 -0.385252 1.219006 0.185447 11.00000 0.05046 0.02978 = 0.03204 -0.00665 0.00599 -0.00652 AFIX 43 H48 2 -0.323277 1.203322 0.147152 11.00000 -1.20000 AFIX 0 C49 1 -0.295411 1.185990 0.249076 11.00000 0.03443 0.02876 = 0.03619 -0.00715 -0.00096 -0.00050 AFIX 43 H49 2 -0.171204 1.147296 0.254166 11.00000 -1.20000 AFIX 0 C50 1 -0.278019 1.075510 0.389141 11.00000 0.02764 0.03095 = 0.02245 -0.00661 0.00000 -0.00422 C51 1 -0.468894 1.044167 0.375886 11.00000 0.02469 0.03111 = 0.03902 -0.00647 -0.00140 0.00043 AFIX 43 H51 2 -0.593490 1.080514 0.358253 11.00000 -1.20000 AFIX 0 C52 1 -0.480748 0.962055 0.387738 11.00000 0.02580 0.02843 = 0.04231 -0.00767 -0.00161 -0.00653 AFIX 43 H52 2 -0.612109 0.942103 0.378526 11.00000 -1.20000 AFIX 0 C53 1 -0.300624 0.909192 0.413038 11.00000 0.03019 0.02343 = 0.02249 -0.00382 0.00071 -0.00208 C54 1 -0.111259 0.937992 0.427772 11.00000 0.02890 0.03226 = 0.02584 -0.00425 -0.00684 -0.00023 AFIX 43 H54 2 0.012076 0.901316 0.446085 11.00000 -1.20000 AFIX 0 C55 1 -0.102158 1.020402 0.415739 11.00000 0.02726 0.03065 = 0.02753 -0.00599 -0.00515 -0.00642 AFIX 43 H55 2 0.028819 1.039807 0.426041 11.00000 -1.20000 AFIX 0 O41 3 -0.654713 1.304801 0.112846 11.00000 0.05946 0.04970 = 0.03140 -0.00118 -0.00452 0.00449 AFIX 147 H41 2 -0.743723 1.345507 0.111979 11.00000 -1.50000 AFIX 0 O42 3 -0.317901 0.827189 0.422673 11.00000 0.02927 0.02666 = 0.03223 -0.00441 -0.00451 -0.00119 AFIX 147 H42 2 -0.194894 0.801173 0.432775 11.00000 -1.50000 AFIX 0 MOLE 4 C61 1 0.153154 0.995153 0.188661 11.00000 0.03745 0.02909 = 0.03769 -0.00937 -0.00030 -0.00192 AFIX 13 H61 2 0.237914 0.944552 0.182792 11.00000 -1.20000 AFIX 0 CL61 4 0.025898 0.973047 0.268006 11.00000 0.04823 0.04356 = 0.03678 -0.00962 0.00608 0.00136 CL62 4 0.331501 1.068193 0.185022 11.00000 0.06371 0.06883 = 0.06811 -0.01255 -0.00019 -0.03501 CL63 4 -0.043982 1.027991 0.123130 11.00000 0.05301 0.04998 = 0.04090 -0.00534 -0.01289 -0.00089 HKLF 4 REM s92 in P-1 REM R1 = 0.0671 for 5546 Fo > 4sig(Fo) and 0.1275 for all 9380 data REM 509 parameters refined using 0 restraints END WGHT 0.0667 1.1039 REM Highest difference peak 0.357, deepest hole -0.392, 1-sigma level 0.073 Q1 1 0.3870 0.5366 0.0250 11.00000 0.05 0.36 Q2 1 -0.1445 0.9357 0.3137 11.00000 0.05 0.34 Q3 1 -0.0844 0.9835 0.2294 11.00000 0.05 0.31 Q4 1 0.0734 1.0089 0.1556 11.00000 0.05 0.29 Q5 1 -0.3364 0.6694 0.2806 11.00000 0.05 0.28