TITL 2008src0818 in P-1 CELL 0.71073 8.8129 8.8960 10.3618 74.043 78.854 88.962 ZERR 2.00 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H B N O UNIT 12 38 10 4 20 MERG 2 OMIT -3.00 55.00 OMIT 0 -1 1 OMIT 1 2 2 OMIT 1 1 1 OMIT 0 -1 2 OMIT 0 -2 1 OMIT 3 3 3 OMIT -1 1 0 OMIT 5 1 3 OMIT 0 2 2 OMIT 3 -3 1 OMIT -2 1 3 OMIT 1 3 2 OMIT 1 -2 3 EQIV $1 -X, -Y+1, -Z EQIV $2 -X, -Y, -Z+1 EQIV $3 -X+1, -Y, -Z EQIV $4 -X, -Y, -Z HTAB O7 O1_$1 HTAB O8 O3_$2 HTAB O9 O10_$3 HTAB O10 O6_$4 HTAB N12 O4 SIZE 0.28 0.23 0.18 SHEL 7 0.77 FMAP 2 PLAN 5 ACTA HTAB BOND $H L.S. 8 TEMP -153.00 WGHT 0.037900 0.241800 FVAR 1.99255 MOLE 1 B1 3 0.092876 0.191619 0.191282 11.00000 0.01413 0.01401 = 0.01185 -0.00414 -0.00179 0.00403 B2 3 -0.091800 0.406103 0.200367 11.00000 0.01785 0.01715 = 0.01448 -0.00297 -0.00085 0.00499 B3 3 -0.096748 0.195123 0.403213 11.00000 0.01463 0.01691 = 0.01313 -0.00318 -0.00191 0.00335 B4 3 0.375738 0.144034 0.137847 11.00000 0.01643 0.01582 = 0.01342 -0.00350 -0.00243 0.00312 B5 3 0.200196 -0.000213 0.065969 11.00000 0.01697 0.01536 = 0.01300 -0.00347 -0.00225 0.00383 O1 5 0.023308 0.338400 0.130338 11.00000 0.01807 0.01512 = 0.01149 -0.00222 -0.00074 0.00574 O2 5 -0.150037 0.337646 0.337980 11.00000 0.02463 0.02063 = 0.01309 0.00030 0.00224 0.01175 O3 5 0.015344 0.122952 0.334551 11.00000 0.01694 0.01472 = 0.01101 -0.00207 -0.00135 0.00513 O4 5 0.256953 0.224909 0.188786 11.00000 0.01427 0.01708 = 0.01688 -0.00768 -0.00224 0.00318 O5 5 0.346878 0.021054 0.088027 11.00000 0.01528 0.02075 = 0.02419 -0.01222 -0.00379 0.00570 O6 5 0.079276 0.082140 0.109817 11.00000 0.01519 0.01684 = 0.01404 -0.00634 -0.00335 0.00424 O7 5 -0.152377 0.542998 0.141665 11.00000 0.03486 0.02418 = 0.01504 0.00370 0.00601 0.01670 AFIX 147 H7 2 -0.108954 0.575067 0.058918 11.00000 -1.50000 AFIX 0 O8 5 -0.160795 0.135113 0.537719 11.00000 0.02234 0.02181 = 0.01296 0.00094 0.00108 0.01032 AFIX 147 H8 2 -0.115571 0.053628 0.570372 11.00000 -1.50000 AFIX 0 O9 5 0.521673 0.191516 0.136939 11.00000 0.01450 0.02283 = 0.02516 -0.01254 -0.00140 0.00359 AFIX 147 H9 2 0.585835 0.139897 0.097098 11.00000 -1.50000 AFIX 0 O10 5 0.188174 -0.105546 -0.005812 11.00000 0.01723 0.02280 = 0.02335 -0.01352 -0.00634 0.00679 AFIX 147 H10 2 0.101439 -0.099115 -0.028799 11.00000 -1.50000 AFIX 0 MOLE 2 C11 1 0.460615 0.251614 0.468161 11.00000 0.02200 0.02188 = 0.02711 -0.01065 -0.00905 0.00560 AFIX 23 H11A 2 0.414229 0.166587 0.441949 11.00000 -1.20000 H11B 2 0.556773 0.213601 0.500289 11.00000 -1.20000 AFIX 0 C12 1 0.498524 0.392704 0.345476 11.00000 0.01979 0.02784 = 0.02323 -0.01164 -0.00230 -0.00267 AFIX 23 H12A 2 0.547635 0.476851 0.370792 11.00000 -1.20000 H12B 2 0.572401 0.364597 0.271528 11.00000 -1.20000 AFIX 0 C13 1 0.237119 0.482456 0.409654 11.00000 0.02965 0.02824 = 0.02976 -0.01527 -0.01231 0.01276 AFIX 23 H13A 2 0.138685 0.511612 0.378270 11.00000 -1.20000 H13B 2 0.275475 0.571659 0.435747 11.00000 -1.20000 AFIX 0 C14 1 0.208833 0.340532 0.532371 11.00000 0.01984 0.03465 = 0.02542 -0.01355 -0.00201 0.00079 AFIX 23 H14A 2 0.134369 0.365369 0.607689 11.00000 -1.20000 H14B 2 0.162933 0.253765 0.508095 11.00000 -1.20000 AFIX 0 C15 1 0.321453 0.161045 0.702128 11.00000 0.05540 0.02723 = 0.02474 0.00016 -0.01154 -0.00862 AFIX 137 H15A 2 0.272408 0.073473 0.683277 11.00000 -1.50000 H15B 2 0.252092 0.193874 0.774661 11.00000 -1.50000 H15C 2 0.418896 0.128072 0.731677 11.00000 -1.50000 AFIX 0 C16 1 0.386921 0.587548 0.173547 11.00000 0.07147 0.02234 = 0.02753 0.00092 -0.01742 -0.00671 AFIX 137 H16A 2 0.428415 0.674705 0.198644 11.00000 -1.50000 H16B 2 0.291414 0.618271 0.139573 11.00000 -1.50000 H16C 2 0.463168 0.560546 0.101850 11.00000 -1.50000 AFIX 0 N11 4 0.352679 0.291701 0.578154 11.00000 0.02483 0.02135 = 0.01858 -0.00458 -0.00590 -0.00084 N12 4 0.353151 0.449510 0.295935 11.00000 0.03066 0.01758 = 0.01886 -0.00621 -0.00826 0.00064 AFIX 13 H12 2 0.311751 0.369503 0.269956 11.00000 -1.20000 HKLF 4 REM 2008src0818 in P-1 REM R1 = 0.0322 for 3204 Fo > 4sig(Fo) and 0.0358 for all 3493 data REM 214 parameters refined using 0 restraints END WGHT 0.0359 0.2457 REM Highest difference peak 0.234, deepest hole -0.243, 1-sigma level 0.040 Q1 1 0.4771 0.3239 0.4069 11.00000 0.05 0.23 Q2 1 0.4304 0.4258 0.3212 11.00000 0.05 0.22 Q3 1 0.4035 0.2662 0.5341 11.00000 0.05 0.19 Q4 1 0.2911 0.6192 0.1890 11.00000 0.05 0.19 Q5 1 0.2923 0.3150 0.5571 11.00000 0.05 0.18