TITL 2009src0518 in P2(1)/n CELL 0.71073 11.5481 8.4612 16.5109 90.000 98.323 90.000 ZERR 4.00 0.0004 0.0004 0.0008 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 64 64 24 12 MERG 2 OMIT -3.00 55.00 OMIT 1 1 1 SHEL 7 0.77 DFIX 0.88 0.02 N15 H15 FMAP 2 PLAN 10 SIZE 0.11 0.18 0.19 ACTA EQIV_$1 -x+1/2, y-1/2, -z-1/2 HTAB N15 O31_$1 HTAB O31 N17 HTAB O31 N16 BOND $H L.S. 4 TEMP -153.00 WGHT 0.076500 0.547600 EXTI 0.014367 FVAR 0.43683 MOLE 1 C1 1 1.024854 0.207304 -0.019638 11.00000 0.03816 0.03977 = 0.04014 0.00047 0.01185 0.00680 AFIX 137 H1A 2 0.967868 0.146911 -0.057185 11.00000 -1.50000 H1B 2 1.093291 0.141036 -0.001460 11.00000 -1.50000 H1C 2 1.049222 0.300853 -0.047836 11.00000 -1.50000 AFIX 0 C3 1 0.877366 0.353256 0.035634 11.00000 0.02456 0.02840 = 0.03145 0.00014 0.00192 0.00106 C4 1 0.826772 0.405158 -0.041745 11.00000 0.03106 0.03089 = 0.02467 -0.00124 0.00712 -0.00081 AFIX 43 H4 2 0.857639 0.372490 -0.089355 11.00000 -1.20000 AFIX 0 C5 1 0.730365 0.505552 -0.047985 11.00000 0.02670 0.03172 = 0.02465 0.00211 0.00240 0.00098 AFIX 43 H5 2 0.695525 0.541184 -0.100459 11.00000 -1.20000 AFIX 0 C6 1 0.684095 0.554667 0.020893 11.00000 0.02345 0.02448 = 0.02645 0.00163 0.00321 -0.00195 C7 1 0.735553 0.500575 0.098229 11.00000 0.02536 0.03253 = 0.02173 -0.00069 0.00350 0.00028 AFIX 43 H7 2 0.704200 0.531776 0.145888 11.00000 -1.20000 AFIX 0 C8 1 0.831650 0.402114 0.104885 11.00000 0.02644 0.03284 = 0.02378 0.00250 -0.00088 0.00265 AFIX 43 H8 2 0.866989 0.367301 0.157394 11.00000 -1.20000 AFIX 0 C9 1 0.583313 0.660349 0.013949 11.00000 0.02412 0.02641 = 0.02076 -0.00056 0.00276 -0.00314 C11 1 0.439474 0.818608 -0.019554 11.00000 0.02383 0.02549 = 0.02423 -0.00020 0.00212 -0.00195 C12 1 0.453217 0.803453 0.063191 11.00000 0.02126 0.02454 = 0.02458 0.00118 0.00025 -0.00006 C14 1 0.359588 0.910401 -0.077148 11.00000 0.02500 0.02781 = 0.02391 -0.00001 0.00196 -0.00248 C20 1 0.322886 0.982589 0.128540 11.00000 0.02997 0.03545 = 0.03197 0.00242 0.00589 0.00603 AFIX 43 H20 2 0.287762 1.040295 0.082028 11.00000 -1.20000 AFIX 0 C21 1 0.303296 1.004322 0.206640 11.00000 0.03379 0.03570 = 0.03659 -0.00589 0.01063 0.00162 AFIX 43 H21 2 0.251782 1.080071 0.224508 11.00000 -1.20000 AFIX 0 C22 1 0.373071 0.894290 0.257332 11.00000 0.03525 0.03918 = 0.02532 -0.00167 0.00775 -0.00358 AFIX 43 H22 2 0.376069 0.883156 0.314852 11.00000 -1.20000 AFIX 0 C23 1 0.434269 0.808500 0.209211 11.00000 0.03338 0.03429 = 0.02484 -0.00022 0.00506 -0.00014 AFIX 43 H23 2 0.488615 0.726990 0.227011 11.00000 -1.20000 AFIX 0 N10 3 0.524064 0.725478 -0.049925 11.00000 0.02450 0.02623 = 0.02510 -0.00053 0.00232 -0.00281 N15 3 0.359056 0.904004 -0.158181 11.00000 0.02943 0.03341 = 0.02627 -0.00108 -0.00219 0.00381 N16 3 0.275193 1.002106 -0.194452 11.00000 0.03537 0.04027 = 0.02718 0.00115 -0.00390 0.00679 N17 3 0.227624 1.065446 -0.135878 11.00000 0.03660 0.04206 = 0.02422 0.00078 -0.00234 0.00653 N18 3 0.277709 1.011803 -0.061441 11.00000 0.02785 0.03278 = 0.02892 0.00044 -0.00089 0.00315 N19 3 0.403749 0.860492 0.128591 11.00000 0.02555 0.02804 = 0.02298 0.00049 0.00238 0.00000 O2 4 0.972554 0.255653 0.049817 11.00000 0.02970 0.04089 = 0.03353 0.00161 0.00565 0.01005 O13 4 0.544419 0.701659 0.085817 11.00000 0.02474 0.02872 = 0.02274 0.00045 0.00259 0.00156 H15 2 0.397370 0.842999 -0.191216 11.00000 0.03897 MOLE 2 O31 4 0.050121 1.249160 -0.224673 11.00000 0.03279 0.04069 = 0.03303 0.00520 -0.00133 0.00081 AFIX 147 H31 2 0.108569 1.215184 -0.193280 11.00000 -1.50000 AFIX 0 MOLE 3 C32 1 -0.030054 1.125099 -0.244892 11.00000 0.04943 0.05384 = 0.04249 0.00895 -0.00748 -0.01491 AFIX 137 H32A 2 -0.029488 1.055101 -0.197547 11.00000 -1.50000 H32B 2 -0.007744 1.064988 -0.290962 11.00000 -1.50000 H32C 2 -0.108752 1.168827 -0.260244 11.00000 -1.50000 HKLF 4 REM 2009src0518 in P2(1)/n REM R1 = 0.0607 for 2346 Fo > 4sig(Fo) and 0.1033 for all 3644 data REM 234 parameters refined using 1 restraints END WGHT 0.0704 0.6303 REM Highest difference peak 0.286, deepest hole -0.282, 1-sigma level 0.073 Q1 1 0.5203 0.7373 -0.1289 11.00000 0.05 0.29 Q2 1 0.6981 0.4655 -0.0011 11.00000 0.05 0.26 Q3 1 0.2778 0.9781 0.0808 11.00000 0.05 0.26 Q4 1 0.0384 1.2672 -0.1347 11.00000 0.05 0.25 Q5 1 0.4125 0.7848 0.0143 11.00000 0.05 0.25 Q6 1 0.5252 0.6604 -0.0499 11.00000 0.05 0.25 Q7 1 0.9833 0.2629 0.1363 11.00000 0.05 0.24 Q8 1 0.2787 0.9527 0.1618 11.00000 0.05 0.24 Q9 1 0.8906 0.3015 0.1785 11.00000 0.05 0.24 Q10 1 0.5245 0.7284 0.2096 11.00000 0.05 0.24