TITL 2008src0817 in P-1 CELL 0.71073 5.7619 6.3796 11.6206 92.684 98.060 114.750 ZERR 1.00 0.0002 0.0002 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H B N O UNIT 4 20 6 2 14 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV $1 X-1, Y, Z EQIV $2 X, Y+1, Z EQIV $3 -X, -Y+1, -Z+2 EQIV $4 -X+1, -Y, -Z+2 EQIV $5 -X, -Y+1, -Z+1 EQIV $6 -X+1, -Y+1, -Z+1 HTAB O4 O7_$1 HTAB O5 O7_$2 HTAB O6 O1_$3 HTAB O7 O2_$4 HTAB N11 O4_$5 HTAB N11 O5_$6 FMAP 2 PLAN 5 SIZE 0.03 0.05 0.08 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.019400 0.370800 FVAR 1.56391 MOLE 1 B1 3 0.057121 0.276526 0.765017 11.00000 0.01441 0.01258 = 0.01046 0.00086 0.00188 0.00729 B2 3 0.181944 0.294757 0.983192 11.00000 0.01238 0.01399 = 0.01350 0.00297 0.00269 0.00640 B3 3 0.296382 0.060820 0.854575 11.00000 0.01086 0.01185 = 0.01311 0.00129 0.00287 0.00434 O1 5 0.064506 0.353670 0.889639 11.00000 0.01610 0.01587 = 0.01086 0.00144 0.00223 0.01020 O2 5 0.302020 0.147179 0.968077 11.00000 0.01681 0.01584 = 0.01130 0.00173 0.00158 0.01044 O3 5 0.184168 0.116859 0.759924 11.00000 0.01572 0.01525 = 0.01045 0.00109 0.00224 0.00976 O4 5 -0.209766 0.160942 0.703662 11.00000 0.01353 0.01651 = 0.01331 0.00313 0.00237 0.00708 AFIX 147 H4 2 -0.302571 0.071826 0.746646 11.00000 -1.50000 AFIX 0 O5 5 0.192319 0.476276 0.705018 11.00000 0.01887 0.01274 = 0.01310 0.00112 0.00447 0.00723 AFIX 147 H5 2 0.244859 0.598806 0.751002 11.00000 -1.50000 AFIX 0 O6 5 0.193076 0.371162 1.095910 11.00000 0.02271 0.02156 = 0.01176 0.00152 0.00173 0.01607 AFIX 147 H6 2 0.112359 0.454309 1.097146 11.00000 -1.50000 AFIX 0 O7 5 0.414840 -0.084456 0.840396 11.00000 0.01614 0.01552 = 0.01100 0.00108 0.00049 0.00989 AFIX 147 H7 2 0.493965 -0.091168 0.905556 11.00000 -1.50000 AFIX 0 MOLE 2 C11 1 0.595621 0.747717 0.498501 11.00000 0.01745 0.01372 = 0.01513 0.00070 0.00035 0.00726 AFIX 23 H11A 2 0.482281 0.784596 0.544344 11.00000 -1.20000 H11B 2 0.717485 0.894085 0.473789 11.00000 -1.20000 AFIX 0 C12 1 0.252729 0.355879 0.425807 11.00000 0.01429 0.01432 = 0.01583 0.00072 0.00114 0.00613 AFIX 23 H12A 2 0.153170 0.247393 0.354209 11.00000 -1.20000 H12B 2 0.128118 0.380115 0.469144 11.00000 -1.20000 AFIX 0 N11 4 0.433982 0.581589 0.393140 11.00000 0.01615 0.01516 = 0.01162 0.00292 0.00219 0.00924 AFIX 23 H11C 2 0.340180 0.645618 0.349229 11.00000 -1.20000 H11D 2 0.540728 0.556376 0.347881 11.00000 -1.20000 HKLF 4 REM 2008src0817 in P-1 REM R1 = 0.0416 for 1479 Fo > 4sig(Fo) and 0.0525 for all 1746 data REM 122 parameters refined using 0 restraints END WGHT 0.0193 0.3707 REM Highest difference peak 0.296, deepest hole -0.315, 1-sigma level 0.062 Q1 1 0.3386 0.3292 0.4723 11.00000 0.05 0.30 Q2 1 0.4085 0.1137 1.0055 11.00000 0.05 0.22 Q3 1 0.3041 0.1253 0.9182 11.00000 0.05 0.22 Q4 1 -0.2049 0.0290 0.6478 11.00000 0.05 0.20 Q5 1 0.2950 0.7476 0.3135 11.00000 0.05 0.20