TITL 2007SRC0763 in Pna2(1) CELL 0.71073 15.4076 12.9924 9.3800 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0004 0.0003 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SFAC C H N O S CL UNIT 76 112 4 8 4 4 MERG 2 OMIT -3.00 57.00 FMAP 2 PLAN 10 SIZE 0.10 0.10 0.24 TWIN ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.062700 4.792700 BASF 0.40463 FVAR 0.83128 C1 1 0.658810 0.008414 0.415511 11.00000 0.02689 0.01814 = 0.04597 -0.00007 0.00596 0.00487 AFIX 137 H1A 2 0.652735 0.007760 0.311515 11.00000 -1.50000 H1B 2 0.665689 -0.062250 0.450266 11.00000 -1.50000 H1C 2 0.709932 0.049030 0.441952 11.00000 -1.50000 AFIX 0 C2 1 0.578051 0.056161 0.482078 11.00000 0.02123 0.01593 = 0.03325 -0.00069 -0.00150 0.00083 AFIX 13 H2 2 0.581308 0.047332 0.587849 11.00000 -1.20000 AFIX 0 C3 1 0.566897 0.171500 0.448705 11.00000 0.02362 0.01779 = 0.02939 0.00054 -0.00010 -0.00012 AFIX 13 H3 2 0.617372 0.208101 0.492536 11.00000 -1.20000 AFIX 0 C4 1 0.483147 0.217735 0.516660 11.00000 0.02473 0.01656 = 0.01807 -0.00073 0.00111 -0.00133 AFIX 13 H4 2 0.451580 0.161786 0.568344 11.00000 -1.20000 AFIX 0 C5 1 0.471690 0.215921 0.255338 11.00000 0.02232 0.03072 = 0.01641 0.00087 0.00484 0.00509 AFIX 23 H5A 2 0.445719 0.150607 0.221644 11.00000 -1.20000 H5B 2 0.464503 0.268925 0.180438 11.00000 -1.20000 AFIX 0 C6 1 0.564666 0.201736 0.291549 11.00000 0.02876 0.03078 = 0.03552 -0.00285 0.00651 0.00458 AFIX 23 H6A 2 0.597304 0.266382 0.275820 11.00000 -1.20000 H6B 2 0.590672 0.146915 0.231977 11.00000 -1.20000 AFIX 0 C7 1 0.498924 0.307017 0.620106 11.00000 0.02254 0.01588 = 0.02108 -0.00407 0.00320 -0.00271 AFIX 13 H7 2 0.440607 0.334343 0.647621 11.00000 -1.20000 AFIX 0 C8 1 0.550597 0.398213 0.556772 11.00000 0.02741 0.01256 = 0.03072 -0.00200 -0.00135 -0.00011 AFIX 23 H8A 2 0.609270 0.374567 0.528875 11.00000 -1.20000 H8B 2 0.520839 0.423794 0.470201 11.00000 -1.20000 AFIX 0 C9 1 0.558441 0.485379 0.665184 11.00000 0.02143 0.01901 = 0.04278 -0.00968 0.00167 -0.00534 AFIX 23 H9A 2 0.499989 0.512484 0.687801 11.00000 -1.20000 H9B 2 0.593171 0.542130 0.623881 11.00000 -1.20000 AFIX 0 C10 1 0.601930 0.446894 0.801996 11.00000 0.02765 0.03143 = 0.03039 -0.00983 -0.00268 -0.00164 AFIX 23 H10A 2 0.662270 0.425837 0.780433 11.00000 -1.20000 H10B 2 0.604262 0.503714 0.872215 11.00000 -1.20000 AFIX 0 C11 1 0.553315 0.356269 0.866620 11.00000 0.03438 0.03316 = 0.03076 -0.00562 -0.00258 -0.00610 AFIX 23 H11A 2 0.495385 0.379287 0.899306 11.00000 -1.20000 H11B 2 0.585590 0.330249 0.950465 11.00000 -1.20000 AFIX 0 C12 1 0.542781 0.269871 0.757846 11.00000 0.03023 0.02222 = 0.02742 0.00116 -0.00351 -0.00151 AFIX 23 H12A 2 0.507572 0.214012 0.800371 11.00000 -1.20000 H12B 2 0.600618 0.241261 0.734536 11.00000 -1.20000 AFIX 0 C13 1 0.289812 0.119253 0.401269 11.00000 0.01514 0.01457 = 0.02236 0.00181 0.00166 -0.00020 C14 1 0.266704 0.071171 0.274555 11.00000 0.03840 0.02061 = 0.01507 0.00057 -0.00199 -0.00614 AFIX 43 H14 2 0.267778 0.108497 0.187484 11.00000 -1.20000 AFIX 0 C15 1 0.241951 -0.031954 0.275562 11.00000 0.04885 0.01988 = 0.01947 -0.00592 -0.00361 -0.01303 AFIX 43 H15 2 0.226523 -0.064932 0.188792 11.00000 -1.20000 AFIX 0 C16 1 0.239679 -0.086605 0.401847 11.00000 0.01865 0.01711 = 0.02683 -0.00399 -0.00377 -0.00195 C17 1 0.262313 -0.037820 0.528713 11.00000 0.03334 0.02040 = 0.02265 0.00100 0.00139 -0.00923 AFIX 43 H17 2 0.260722 -0.074915 0.615952 11.00000 -1.20000 AFIX 0 C18 1 0.287187 0.064844 0.528033 11.00000 0.02732 0.02312 = 0.01781 -0.00160 -0.00004 -0.00714 AFIX 43 H18 2 0.302456 0.097867 0.614844 11.00000 -1.20000 AFIX 0 C19 1 0.213354 -0.198484 0.402972 11.00000 0.03380 0.01979 = 0.03204 0.00387 0.00442 -0.00456 AFIX 137 H19A 2 0.157596 -0.206394 0.353909 11.00000 -1.50000 H19B 2 0.207730 -0.222210 0.501716 11.00000 -1.50000 H19C 2 0.257640 -0.239500 0.354022 11.00000 -1.50000 AFIX 0 N1 3 0.430518 0.250178 0.393418 11.00000 0.01030 0.01799 = 0.02184 -0.00149 -0.00565 0.00007 O1 4 0.301246 0.291360 0.535661 11.00000 0.02525 0.02067 = 0.02359 -0.00744 0.00418 -0.00012 O2 4 0.293624 0.294282 0.270552 11.00000 0.01878 0.01872 = 0.03185 0.00586 -0.00388 0.00432 S1 5 0.324867 0.247882 0.400370 11.00000 0.01557 0.01338 = 0.02043 -0.00252 -0.00021 0.00075 CL1 6 0.485511 -0.017013 0.415577 11.00000 0.03027 0.01872 = 0.07428 -0.01194 0.00203 -0.00345 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2007SRC0763 in Pna2(1) REM R1 = 0.0699 for 4215 Fo > 4sig(Fo) and 0.0743 for all 4506 data REM 220 parameters refined using 1 restraints END WGHT 0.0590 4.7970 REM Highest difference peak 1.193, deepest hole -0.769, 1-sigma level 0.096 Q1 1 0.4749 -0.0252 0.2991 11.00000 0.05 1.19 Q2 1 0.4763 -0.0239 0.5138 11.00000 0.05 1.04 Q3 1 0.4569 0.6066 0.7473 11.00000 0.05 0.60 Q4 1 0.5717 0.0541 0.3081 11.00000 0.05 0.46 Q5 1 0.6080 0.4243 0.9921 11.00000 0.05 0.43 Q6 1 0.5300 0.1441 0.3020 11.00000 0.05 0.43 Q7 1 0.3114 0.2782 0.4533 11.00000 0.05 0.42 Q8 1 0.4717 0.2665 0.2333 11.00000 0.05 0.41 Q9 1 0.5592 0.1484 0.3429 11.00000 0.05 0.41 Q10 1 0.5352 0.2554 1.0365 11.00000 0.05 0.40