TITL 2010sl0006a CELL 0.71073 6.4649 7.6187 21.2897 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0004 0.0013 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N F UNIT 52 0 4 16 MERG 2 OMIT -3.00 50.00 SHEL 7 0.77 OMIT 0 1 3 PLAN 20 SIZE 0.1 0.08 0.08 BOND $H L.S. 20 TEMP 20 ACTA WGHT 0.137600 3.792900 FVAR 0.24441 F1 4 0.747797 0.729372 0.153772 11.00000 0.04254 0.03651 = 0.03218 0.00815 0.00519 -0.00553 F2 4 1.269680 1.477641 -0.305649 11.00000 0.04254 0.04200 = 0.03223 0.01212 0.00535 -0.00161 F3 4 1.122662 0.878205 0.139526 11.00000 0.03843 0.04744 = 0.03158 0.01011 -0.01016 -0.00266 F4 4 0.521950 0.991982 -0.034069 11.00000 0.02580 0.04727 = 0.03866 0.00523 -0.00618 -0.00170 N1 3 0.895642 1.146017 -0.055312 11.00000 0.02477 0.03099 = 0.02443 0.00270 0.00018 0.00332 C1 1 0.974929 0.907698 0.095631 11.00000 0.02931 0.02861 = 0.02239 -0.00048 -0.00516 0.00013 C2 1 1.120232 1.229109 -0.140252 11.00000 0.02231 0.03170 = 0.02204 0.00128 -0.00069 0.00085 C3 1 0.866762 1.043706 -0.000802 11.00000 0.02827 0.02541 = 0.02343 0.00048 -0.00124 0.00105 C4 1 1.068981 1.133551 -0.083322 11.00000 0.03086 0.02519 = 0.01936 -0.00077 -0.00562 0.00086 AFIX 43 H4 2 1.168364 1.059075 -0.066377 11.00000 -1.20000 AFIX 0 C5 1 1.221259 1.396010 -0.250414 11.00000 0.03310 0.03164 = 0.02432 0.00289 0.00383 -0.00666 C6 1 0.783622 0.832909 0.102912 11.00000 0.03386 0.02052 = 0.02575 0.00277 0.00198 0.00174 C7 1 1.019127 1.013759 0.044744 11.00000 0.02153 0.02954 = 0.02591 -0.00516 0.00077 0.00248 AFIX 43 H7 2 1.149079 1.064908 0.040750 11.00000 -1.20000 AFIX 0 C8 1 1.317520 1.211598 -0.166225 11.00000 0.02962 0.02582 = 0.02759 -0.00066 -0.00317 0.00257 AFIX 43 H8 2 1.415357 1.142690 -0.145793 11.00000 -1.20000 AFIX 0 C9 1 0.674144 0.965877 0.009130 11.00000 0.02564 0.03165 = 0.02386 -0.00275 0.00150 0.00299 C10 1 0.629091 0.859654 0.059774 11.00000 0.02310 0.02965 = 0.03369 -0.00210 0.00326 -0.00544 AFIX 43 H10 2 0.499493 0.808336 0.064487 11.00000 -1.20000 AFIX 0 C11 1 1.370458 1.294822 -0.221829 11.00000 0.02483 0.03352 = 0.03026 0.00148 -0.00043 -0.00220 AFIX 43 H11 2 1.501732 1.282774 -0.239166 11.00000 -1.20000 AFIX 0 C12 1 0.974921 1.333371 -0.171387 11.00000 0.02655 0.03116 = 0.02346 -0.00169 0.00524 -0.00069 AFIX 43 H12 2 0.842789 1.345800 -0.154698 11.00000 -1.20000 AFIX 0 C13 1 1.025096 1.417946 -0.226502 11.00000 0.03250 0.02837 = 0.03425 0.00059 -0.00307 -0.00064 AFIX 43 H13 2 0.928825 1.488144 -0.247057 11.00000 -1.20000 HKLF 4 REM 2010sl0006a REM R1 = 0.0541 for 1344 Fo > 4sig(Fo) and 0.0877 for all 1831 data REM 163 parameters refined using 0 restraints END WGHT 0.0662 0.0000 REM Highest difference peak 0.233, deepest hole -0.258, 1-sigma level 0.065 Q1 1 0.7396 1.3105 -0.0945 11.00000 0.05 0.23 Q2 1 1.2509 1.3016 -0.0939 11.00000 0.05 0.22 Q3 1 0.3754 0.8111 -0.0080 11.00000 0.05 0.20 Q4 1 0.5800 1.0432 0.0704 11.00000 0.05 0.20 Q5 1 0.7033 1.4073 -0.2493 11.00000 0.05 0.20 Q6 1 0.6996 0.9233 0.1909 11.00000 0.05 0.20 Q7 1 1.2682 1.0269 0.0526 11.00000 0.05 0.20 Q8 1 1.2186 0.9915 -0.0684 11.00000 0.05 0.19 Q9 1 0.2551 0.8184 0.0494 11.00000 0.05 0.19 Q10 1 1.2928 1.1782 -0.0473 11.00000 0.05 0.18 Q11 1 1.0358 1.2576 -0.2987 11.00000 0.05 0.18 Q12 1 0.8959 0.6689 0.0709 11.00000 0.05 0.18 Q13 1 1.5471 1.4245 -0.1882 11.00000 0.05 0.18 Q14 1 1.4041 1.2188 -0.0949 11.00000 0.05 0.18 Q15 1 1.5827 1.2151 -0.1355 11.00000 0.05 0.18 Q16 1 0.8705 1.4639 -0.2609 11.00000 0.05 0.18 Q17 1 1.1224 1.6243 -0.3326 11.00000 0.05 0.18 Q18 1 0.7449 1.2617 -0.1532 11.00000 0.05 0.18 Q19 1 1.3871 1.0232 0.0802 11.00000 0.05 0.18 Q20 1 1.4173 0.9791 -0.1512 11.00000 0.05 0.18