TITL 2007jmw0003 in Pnn2 CELL 0.71073 12.7013 16.5159 4.3164 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0006 0.0001 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, 1/2 + Z SFAC C H N O UNIT 40 44 12 4 MERG 4 OMIT -3.00 55.00 FMAP 2 PLAN 5 SIZE 0.05 0.05 0.30 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.042400 0.100000 EXTI 0.011064 FVAR 1.18746 C1 1 0.240600 0.058158 0.412636 11.00000 0.02374 0.02054 = 0.02766 -0.00154 -0.00201 0.00454 AFIX 43 H1 2 0.291981 0.033768 0.282745 11.00000 -1.20000 AFIX 0 C2 1 0.098206 0.079335 0.640177 11.00000 0.02187 0.01863 = 0.02760 0.00242 -0.00120 -0.00156 AFIX 43 H2 2 0.027662 0.076140 0.712296 11.00000 -1.20000 AFIX 0 C3 1 0.150734 0.208503 0.917807 11.00000 0.02713 0.01999 = 0.01820 -0.00341 0.00190 -0.00229 AFIX 23 H3A 2 0.212844 0.216461 1.052992 11.00000 -1.20000 H3B 2 0.088536 0.199995 1.052150 11.00000 -1.20000 AFIX 0 C4 1 0.134149 0.283236 0.721864 11.00000 0.02136 0.01799 = 0.01948 -0.00446 0.00026 0.00144 C5 1 0.217870 0.333253 0.627504 11.00000 0.01912 0.01821 = 0.01699 -0.00441 0.00066 0.00133 C6 1 0.195941 0.398180 0.430392 11.00000 0.02405 0.01920 = 0.02257 -0.00166 0.00412 -0.00121 AFIX 43 H6 2 0.251979 0.431707 0.361170 11.00000 -1.20000 AFIX 0 C7 1 0.094085 0.414706 0.333677 11.00000 0.02755 0.02174 = 0.02514 -0.00154 -0.00262 0.00650 AFIX 43 H7 2 0.081054 0.459108 0.199121 11.00000 -1.20000 AFIX 0 C8 1 0.011459 0.366764 0.432480 11.00000 0.01962 0.02725 = 0.03330 -0.00368 -0.00725 0.00335 AFIX 43 H8 2 -0.058567 0.378434 0.369343 11.00000 -1.20000 AFIX 0 C9 1 0.031986 0.301572 0.624454 11.00000 0.01872 0.02470 = 0.02636 -0.00490 0.00086 -0.00320 AFIX 43 H9 2 -0.024756 0.268469 0.691679 11.00000 -1.20000 AFIX 0 C10 1 0.329726 0.318481 0.738586 11.00000 0.01996 0.02004 = 0.02700 -0.00178 0.00068 0.00028 AFIX 23 H10A 2 0.330317 0.319374 0.967911 11.00000 -1.20000 H10B 2 0.351847 0.263716 0.671823 11.00000 -1.20000 AFIX 0 N1 3 0.166945 0.136800 0.723531 11.00000 0.02023 0.01822 = 0.02026 0.00282 -0.00029 0.00002 N2 3 0.260250 0.124268 0.575871 11.00000 0.01966 0.02145 = 0.02658 -0.00085 0.00090 0.00161 N3 3 0.141633 0.027502 0.443712 11.00000 0.02711 0.01875 = 0.03079 0.00043 -0.00515 0.00114 O1 4 0.404441 0.375693 0.628172 11.00000 0.01815 0.02489 = 0.03803 -0.00492 0.00434 -0.00150 AFIX 3 H1A 2 0.397181 0.419503 0.724682 11.00000 -1.50000 HKLF 4 REM 2007jmw0003 in Pnn2 REM R1 = 0.0329 for 1023 Fo > 4sig(Fo) and 0.0424 for all 1180 data REM 128 parameters refined using 1 restraints END WGHT 0.0420 0.1623 REM Highest difference peak 0.171, deepest hole -0.169, 1-sigma level 0.039 Q1 1 0.3748 0.2695 0.7175 11.00000 0.05 0.17 Q2 1 0.1802 0.3025 0.6635 11.00000 0.05 0.16 Q3 1 0.0520 0.3912 0.4471 11.00000 0.05 0.16 Q4 1 0.1017 0.0655 0.4494 11.00000 0.05 0.14 Q5 1 0.3620 0.4627 0.2235 11.00000 0.05 0.14