TITL ssg0302 in C2 CELL 0.69110 23.0890 6.4030 18.4960 90.000 94.025 90.000 ZERR 2.00 0.0070 0.0020 0.0060 0.000 0.003 0.000 LATT -7 SYMM - X, Y, - Z SFAC C H N O UNIT 94 200 8 24 MERG 4 SHEL 7 0.77 HTAB N25 O1B HTAB N45 O5B EQIV_$1 x, y-1, z HTAB N25 O1A_$1 HTAB N45 O5A_$1 EQIV_$2 -x+1/2, y-1/2, -z HTAB N25 O1A_$2 EQIV_$3 x-1/2, y-1/2, z HTAB O31B O5B_$3 EQIV_$4 -x+1/2, y-1/2, -z+1 HTAB N45 O5A_$4 EQIV_$5 -x, y, -z+1 MPLA O31A O31B C31 MPLA O31A_$5 O31B_$5 C31_$5 FMAP 2 PLAN 10 SIZE 0.02 0.02 0.20 ACTA CONF BOND $H L.S. 4 TEMP -153.00 WGHT 0.070500 0.647600 FVAR 0.27506 MOLE 1 C1 1 0.265834 0.666595 0.144819 11.00000 0.01770 0.02493 = 0.01963 -0.00101 -0.00102 0.00124 C2 1 0.279051 0.767793 0.218354 11.00000 0.02253 0.02567 = 0.01945 -0.00289 -0.00068 0.00072 AFIX 23 H2A 2 0.247458 0.735333 0.250097 11.00000 -1.20000 H2B 2 0.280661 0.921307 0.212442 11.00000 -1.20000 AFIX 0 C3 1 0.336762 0.690363 0.254115 11.00000 0.02142 0.03336 = 0.01877 -0.00092 0.00182 0.00000 AFIX 23 H3A 2 0.368825 0.737857 0.225294 11.00000 -1.20000 H3B 2 0.336915 0.535751 0.254420 11.00000 -1.20000 AFIX 0 C4 1 0.347188 0.770816 0.332233 11.00000 0.02414 0.03139 = 0.02174 0.00010 -0.00086 -0.00694 AFIX 23 H4A 2 0.388221 0.746630 0.349391 11.00000 -1.20000 H4B 2 0.339848 0.923085 0.333245 11.00000 -1.20000 AFIX 0 C5 1 0.307901 0.661685 0.382469 11.00000 0.01928 0.02916 = 0.01658 -0.00100 -0.00250 -0.00222 O1A 4 0.265660 0.782441 0.088575 11.00000 0.03508 0.02509 = 0.02111 0.00150 -0.00435 -0.00391 O1B 4 0.256394 0.475822 0.143130 11.00000 0.03283 0.02330 = 0.02351 -0.00100 0.00111 -0.00159 O5A 4 0.273576 0.767375 0.417704 11.00000 0.02661 0.02507 = 0.02251 0.00035 0.00068 0.00316 O5B 4 0.312223 0.465076 0.387459 11.00000 0.02115 0.02313 = 0.02906 -0.00080 0.00064 -0.00051 MOLE 2 C21 1 0.453739 0.160775 0.222046 11.00000 0.02686 0.05523 = 0.02548 -0.00014 -0.00615 0.00197 AFIX 137 H21A 2 0.494330 0.132980 0.238252 11.00000 -1.50000 H21B 2 0.428707 0.056650 0.243012 11.00000 -1.50000 H21C 2 0.442901 0.300619 0.237874 11.00000 -1.50000 AFIX 0 C22 1 0.446309 0.148297 0.138598 11.00000 0.02018 0.02818 = 0.02423 0.00092 -0.00288 -0.00143 C23 1 0.380480 0.176777 0.118174 11.00000 0.02173 0.02690 = 0.01949 -0.00075 -0.00241 0.00024 AFIX 23 H23A 2 0.360900 0.052939 0.137255 11.00000 -1.20000 H23B 2 0.367896 0.298213 0.146261 11.00000 -1.20000 AFIX 0 C24 1 0.354562 0.208167 0.039464 11.00000 0.01895 0.02472 = 0.02011 0.00108 -0.00057 0.00096 C26 1 0.483942 0.319317 0.108305 11.00000 0.02620 0.03842 = 0.04069 0.00525 -0.00204 -0.00733 AFIX 137 H26A 2 0.524207 0.302234 0.127907 11.00000 -1.50000 H26B 2 0.469536 0.456469 0.122250 11.00000 -1.50000 H26C 2 0.482210 0.308898 0.055336 11.00000 -1.50000 AFIX 0 C27 1 0.467663 -0.065325 0.115945 11.00000 0.03178 0.03336 = 0.04205 -0.00381 -0.01000 0.00932 AFIX 137 H27A 2 0.467120 -0.072121 0.062970 11.00000 -1.50000 H27B 2 0.442227 -0.173941 0.133473 11.00000 -1.50000 H27C 2 0.507384 -0.087401 0.136814 11.00000 -1.50000 AFIX 0 C28 1 0.370912 0.042855 -0.014590 11.00000 0.02859 0.03068 = 0.02380 -0.00368 -0.00122 0.00519 AFIX 137 H28A 2 0.364839 -0.096301 0.005602 11.00000 -1.50000 H28B 2 0.411835 0.059270 -0.024354 11.00000 -1.50000 H28C 2 0.346592 0.059129 -0.059831 11.00000 -1.50000 AFIX 0 C29 1 0.364154 0.427237 0.010072 11.00000 0.02606 0.02719 = 0.02822 0.00659 -0.00074 -0.00077 AFIX 137 H29A 2 0.405333 0.446007 0.002037 11.00000 -1.50000 H29B 2 0.352431 0.530976 0.045163 11.00000 -1.50000 H29C 2 0.340856 0.445404 -0.035857 11.00000 -1.50000 AFIX 0 N25 3 0.289623 0.188175 0.045658 11.00000 0.02181 0.02200 = 0.02043 0.00218 -0.00285 -0.00140 AFIX 147 H25A 2 0.282973 0.082638 0.063234 11.00000 0.04214 H25B 2 0.267182 0.204289 0.002557 11.00000 0.04707 H25C 2 0.274212 0.292310 0.079596 11.00000 0.03953 AFIX 0 MOLE 3 C31 1 -0.042785 -0.195873 0.415048 11.00000 0.03091 0.04078 = 0.03218 -0.00429 0.00001 0.00199 C32 1 0.004525 -0.352026 0.431592 11.00000 0.02903 0.04542 = 0.03701 -0.00435 0.00141 0.00472 AFIX 23 H32A 2 0.042031 -0.276551 0.435885 11.00000 -1.20000 H32B 2 0.005514 -0.448134 0.389769 11.00000 -1.20000 AFIX 0 C33 1 0.000000 -0.483167 0.500000 10.50000 0.02155 0.03461 = 0.04346 0.00000 -0.00139 0.00000 AFIX 23 H33A 2 -0.034600 -0.574339 0.493440 10.50000 -1.20000 H33B 2 0.034600 -0.574339 0.506560 10.50000 -1.20000 AFIX 0 O31A 4 -0.034142 -0.012189 0.403416 11.00000 0.03529 0.04746 = 0.08813 0.01613 0.00001 -0.00327 O31B 4 -0.094729 -0.278918 0.414143 11.00000 0.02874 0.03539 = 0.05896 -0.00427 -0.00126 0.00148 AFIX 147 H31 2 -0.119605 -0.183810 0.416319 11.00000 0.18116 AFIX 0 MOLE 4 C41 1 0.144958 0.113221 0.187649 11.00000 0.03529 0.04943 = 0.02172 -0.00278 -0.00395 0.00182 AFIX 137 H41A 2 0.144745 -0.038494 0.194617 11.00000 -1.50000 H41B 2 0.183741 0.158114 0.175769 11.00000 -1.50000 H41C 2 0.116565 0.150893 0.147916 11.00000 -1.50000 AFIX 0 C42 1 0.128949 0.221994 0.257878 11.00000 0.02262 0.02981 = 0.02074 0.00196 -0.00341 -0.00050 C43 1 0.178249 0.167865 0.316155 11.00000 0.02048 0.02594 = 0.02056 0.00016 -0.00156 0.00255 AFIX 23 H43A 2 0.186952 0.017570 0.310561 11.00000 -1.20000 H43B 2 0.213144 0.245263 0.303122 11.00000 -1.20000 AFIX 0 C44 1 0.172240 0.206064 0.397641 11.00000 0.01697 0.02168 = 0.02151 0.00206 -0.00206 -0.00090 C46 1 0.125752 0.457977 0.242578 11.00000 0.02727 0.03401 = 0.03333 0.00928 -0.00558 0.00057 AFIX 137 H46A 2 0.098316 0.484138 0.200702 11.00000 -1.50000 H46B 2 0.164283 0.509365 0.232214 11.00000 -1.50000 H46C 2 0.112622 0.530786 0.285071 11.00000 -1.50000 AFIX 0 C47 1 0.068985 0.142312 0.276067 11.00000 0.02480 0.04033 = 0.03025 0.00701 -0.00445 -0.00620 AFIX 137 H47A 2 0.056231 0.218753 0.318018 11.00000 -1.50000 H47B 2 0.071374 -0.007071 0.287421 11.00000 -1.50000 H47C 2 0.041062 0.164376 0.234378 11.00000 -1.50000 AFIX 0 C48 1 0.134205 0.044066 0.431820 11.00000 0.02647 0.03263 = 0.02712 0.00508 -0.00133 -0.00705 AFIX 137 H48A 2 0.148981 -0.096192 0.422567 11.00000 -1.50000 H48B 2 0.094238 0.056347 0.410646 11.00000 -1.50000 H48C 2 0.134951 0.067918 0.484214 11.00000 -1.50000 AFIX 0 C49 1 0.154133 0.426236 0.417036 11.00000 0.02242 0.02960 = 0.02900 -0.00435 -0.00119 0.00408 AFIX 137 H49A 2 0.156306 0.441712 0.469870 11.00000 -1.50000 H49B 2 0.114218 0.451601 0.397423 11.00000 -1.50000 H49C 2 0.180205 0.527299 0.396315 11.00000 -1.50000 AFIX 0 N45 3 0.233087 0.175849 0.433064 11.00000 0.02012 0.01955 = 0.01984 -0.00003 -0.00123 0.00052 AFIX 137 H45A 2 0.246214 0.046322 0.422265 11.00000 0.01884 H45B 2 0.232260 0.189043 0.481968 11.00000 0.04409 H45C 2 0.257209 0.274097 0.416163 11.00000 0.03182 HKLF 4 REM ssg0302 in C2 REM R1 = 0.0446 for 3048 Fo > 4sig(Fo) and 0.0508 for all 3392 data REM 305 parameters refined using 1 restraints END WGHT 0.0705 0.6477 REM Highest difference peak 0.532, deepest hole -0.206, 1-sigma level 0.044 Q1 1 -0.1108 -0.3875 0.4543 11.00000 0.05 0.53 Q2 1 -0.0772 -0.1340 0.3787 11.00000 0.05 0.49 Q3 1 0.2722 0.7327 0.1826 11.00000 0.05 0.22 Q4 1 0.3686 0.1967 0.0766 11.00000 0.05 0.21 Q5 1 0.4491 0.0400 0.1201 11.00000 0.05 0.19 Q6 1 0.1825 0.0565 0.5239 11.00000 0.05 0.18 Q7 1 0.0434 0.2341 0.2088 11.00000 0.05 0.18 Q8 1 0.3347 0.7077 0.3559 11.00000 0.05 0.17 Q9 1 0.3232 0.2029 0.0435 11.00000 0.05 0.16 Q10 1 0.0105 -0.3801 0.3730 11.00000 0.05 0.16