TITL 2007src0217 in P-1 CELL 0.71073 8.7992 9.0108 9.3873 73.957 78.099 63.845 ZERR 2.00 0.0003 0.0002 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H B N O UNIT 8 28 10 2 22 MERG 2 OMIT -3.00 55.00 OMIT -1 0 1 OMIT 1 1 1 SHEL 7 0.77 eqiv $1 -x+1, -y+2, -z+1 eqiv $2 x+1, y-1, z eqiv $3 -x+1, -y+2, -z eqiv $4 -x, -y+2, -z+1 eqiv $5 -x+1, -y+1, -z+1 HTAB O7 O1_$1 HTAB O8 O10_$2 HTAB O9 O4_$3 HTAB O10 O6_$4 HTAB N11 O3_$5 HTAB N11 O7 FMAP 2 PLAN 5 SIZE 0.04 0.17 0.22 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.018800 0.466600 FVAR 1.08801 MOLE 1 B1 3 0.341572 0.888489 0.305470 11.00000 0.01153 0.01127 = 0.01368 -0.00206 -0.00127 -0.00335 B2 3 0.585177 0.767302 0.457052 11.00000 0.01310 0.01360 = 0.01399 -0.00212 -0.00041 -0.00491 B3 3 0.543995 0.589609 0.336698 11.00000 0.01432 0.01424 = 0.01269 -0.00157 0.00116 -0.00639 B4 3 0.281238 1.145479 0.106968 11.00000 0.01462 0.01393 = 0.01564 -0.00415 -0.00150 -0.00550 B5 3 0.073605 1.140063 0.313709 11.00000 0.01271 0.01444 = 0.01361 -0.00376 -0.00256 -0.00388 O1 5 0.444650 0.900810 0.404658 11.00000 0.01529 0.01220 = 0.01856 -0.00399 -0.00592 -0.00273 O2 5 0.645285 0.614930 0.414262 11.00000 0.01317 0.01279 = 0.01900 -0.00454 -0.00390 -0.00165 O3 5 0.386455 0.711956 0.305204 11.00000 0.01331 0.01059 = 0.01580 -0.00281 -0.00188 -0.00346 O4 5 0.372510 0.976299 0.154082 11.00000 0.01421 0.01276 = 0.01418 -0.00189 0.00093 -0.00374 O5 5 0.137055 1.231727 0.194422 11.00000 0.01617 0.01164 = 0.01469 -0.00225 0.00106 -0.00367 O6 5 0.162178 0.969918 0.361791 11.00000 0.01146 0.01227 = 0.01368 -0.00148 -0.00032 -0.00280 O7 5 0.677083 0.777138 0.552370 11.00000 0.01854 0.01352 = 0.02307 -0.00555 -0.00792 -0.00250 AFIX 147 H7 2 0.633981 0.875640 0.568030 11.00000 -1.50000 AFIX 0 O8 5 0.596961 0.440329 0.295476 11.00000 0.01371 0.01235 = 0.02342 -0.00558 -0.00390 -0.00155 AFIX 147 H8 2 0.696709 0.378062 0.317753 11.00000 -1.50000 AFIX 0 O9 5 0.332043 1.234965 -0.019364 11.00000 0.01893 0.01374 = 0.01818 -0.00273 0.00480 -0.00383 AFIX 147 H9 2 0.424177 1.170768 -0.058139 11.00000 -1.50000 AFIX 0 O10 5 -0.082497 1.222761 0.382878 11.00000 0.01479 0.01505 = 0.01703 0.00086 0.00196 -0.00192 AFIX 147 H10 2 -0.101603 1.157397 0.460493 11.00000 -1.50000 AFIX 0 MOLE 2 C11 1 1.064216 0.184994 0.796283 11.00000 0.01836 0.02004 = 0.02476 -0.00480 -0.00361 -0.00467 AFIX 23 H11A 2 1.018731 0.120887 0.759870 11.00000 -1.20000 H11B 2 1.189527 0.135366 0.774679 11.00000 -1.20000 AFIX 0 C12 1 0.992832 0.368049 0.714319 11.00000 0.01529 0.02220 = 0.02414 -0.00156 -0.00089 -0.00666 AFIX 23 H12A 2 1.045228 0.431058 0.743633 11.00000 -1.20000 H12B 2 1.019322 0.374814 0.605575 11.00000 -1.20000 AFIX 0 C13 1 0.760781 0.421458 0.916840 11.00000 0.02435 0.01962 = 0.02332 -0.00708 0.00234 -0.00698 AFIX 23 H13A 2 0.635736 0.465035 0.940197 11.00000 -1.20000 H13B 2 0.803127 0.485147 0.957325 11.00000 -1.20000 AFIX 0 C14 1 0.842211 0.234586 0.986576 11.00000 0.02538 0.02110 = 0.01965 -0.00243 -0.00224 -0.00956 AFIX 23 H14A 2 0.814950 0.217677 1.096007 11.00000 -1.20000 H14B 2 0.795260 0.172464 0.949131 11.00000 -1.20000 AFIX 0 N11 4 0.804936 0.444299 0.752013 11.00000 0.01690 0.01372 = 0.02329 -0.00146 -0.00483 -0.00555 AFIX 23 H11C 2 0.755630 0.394150 0.713923 11.00000 -1.20000 H11D 2 0.762152 0.557845 0.708989 11.00000 -1.20000 AFIX 0 O11 5 1.022127 0.168998 0.951864 11.00000 0.02212 0.02196 = 0.02287 -0.00124 -0.00893 -0.00708 HKLF 4 REM 2007src0217 in P-1 REM R1 = 0.0385 for 2573 Fo > 4sig(Fo) and 0.0457 for all 2921 data REM 194 parameters refined using 0 restraints END WGHT 0.0179 0.4692 REM Highest difference peak 0.276, deepest hole -0.235, 1-sigma level 0.052 Q1 1 1.0408 0.2770 0.7566 11.00000 0.05 0.28 Q2 1 0.6034 0.6836 0.4388 11.00000 0.05 0.21 Q3 1 0.4486 0.6532 0.3580 11.00000 0.05 0.21 Q4 1 0.2467 0.9281 0.3401 11.00000 0.05 0.20 Q5 1 0.8094 0.3360 0.9475 11.00000 0.05 0.20