TITL 2008src0232 in P2(1) CELL 0.71073 6.3073 17.6438 9.5481 90.000 96.552 90.000 ZERR 2.00 0.0001 0.0004 0.0002 0.000 0.001 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O P UNIT 36 48 10 8 6 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 10 SIZE 0.04 0.18 0.22 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.016800 0.620000 FVAR 1.18172 C1 1 0.940229 0.914023 0.325399 11.00000 0.01940 0.01441 = 0.01493 0.00068 0.00171 0.00024 C2 1 0.778595 0.955019 0.377466 11.00000 0.01630 0.02238 = 0.03415 -0.00768 0.00219 -0.00081 AFIX 43 H2 2 0.636046 0.936684 0.366682 11.00000 -1.20000 AFIX 0 C3 1 0.828830 1.023362 0.445663 11.00000 0.02021 0.02097 = 0.03432 -0.00968 0.00310 0.00230 AFIX 43 H3 2 0.718947 1.052220 0.480455 11.00000 -1.20000 AFIX 0 C4 1 1.036113 1.049960 0.463618 11.00000 0.02366 0.01714 = 0.01848 -0.00055 -0.00084 -0.00430 AFIX 43 H4 2 1.068810 1.096816 0.510156 11.00000 -1.20000 AFIX 0 C5 1 1.195407 1.007647 0.413126 11.00000 0.01777 0.02335 = 0.01996 0.00178 0.00026 -0.00527 AFIX 43 H5 2 1.338376 1.025534 0.425814 11.00000 -1.20000 AFIX 0 C6 1 1.149223 0.939269 0.344026 11.00000 0.01550 0.02177 = 0.01729 0.00097 0.00352 0.00036 AFIX 43 H6 2 1.259571 0.910285 0.310075 11.00000 -1.20000 AFIX 0 C7 1 0.428393 0.881783 -0.013806 11.00000 0.02319 0.01730 = 0.01737 -0.00239 0.00075 0.00478 C8 1 0.238635 0.844851 0.000454 11.00000 0.02513 0.02017 = 0.01685 -0.00127 0.00399 0.00222 AFIX 43 H8 2 0.223357 0.815028 0.081534 11.00000 -1.20000 AFIX 0 C9 1 0.070713 0.852292 -0.106381 11.00000 0.02433 0.02959 = 0.02362 -0.00805 -0.00003 0.00173 AFIX 43 H9 2 -0.060550 0.827122 -0.098515 11.00000 -1.20000 AFIX 0 C10 1 0.093256 0.896317 -0.224807 11.00000 0.03461 0.02992 = 0.02217 -0.00305 -0.00517 0.00933 AFIX 43 H10 2 -0.022562 0.901522 -0.297017 11.00000 -1.20000 AFIX 0 C11 1 0.285585 0.932561 -0.236933 11.00000 0.04850 0.02749 = 0.01808 0.00332 0.00332 0.00767 AFIX 43 H11 2 0.302094 0.962042 -0.318237 11.00000 -1.20000 AFIX 0 C12 1 0.454150 0.925826 -0.130377 11.00000 0.03132 0.02148 = 0.02346 0.00328 0.00582 0.00100 AFIX 43 H12 2 0.585351 0.951169 -0.137593 11.00000 -1.20000 AFIX 0 C13 1 0.212267 0.742903 0.537553 11.00000 0.01896 0.02184 = 0.02095 -0.00364 0.00644 0.00139 AFIX 23 H13A 2 0.071836 0.725416 0.561795 11.00000 -1.20000 H13B 2 0.199576 0.797063 0.510809 11.00000 -1.20000 AFIX 0 C14 1 0.379876 0.733514 0.664419 11.00000 0.02646 0.02592 = 0.01587 -0.00011 0.00377 0.00322 AFIX 23 H14A 2 0.340228 0.764632 0.743693 11.00000 -1.20000 H14B 2 0.385432 0.679822 0.694731 11.00000 -1.20000 AFIX 0 C15 1 0.596841 0.757685 0.627769 11.00000 0.02393 0.02429 = 0.01807 -0.00411 -0.00246 -0.00051 AFIX 23 H15A 2 0.591594 0.811377 0.597463 11.00000 -1.20000 H15B 2 0.703220 0.753142 0.711987 11.00000 -1.20000 AFIX 0 C16 1 1.073114 0.609161 0.062197 11.00000 0.01862 0.02542 = 0.02639 -0.00414 0.00644 0.00181 AFIX 23 H16A 2 1.211747 0.584714 0.093443 11.00000 -1.20000 H16B 2 1.102401 0.658573 0.019190 11.00000 -1.20000 AFIX 0 C17 1 0.947270 0.559523 -0.047159 11.00000 0.02710 0.02393 = 0.02124 -0.00613 0.00674 0.00235 AFIX 23 H17A 2 1.029009 0.553192 -0.128953 11.00000 -1.20000 H17B 2 0.927865 0.508768 -0.006290 11.00000 -1.20000 AFIX 0 C18 1 0.730773 0.593110 -0.096758 11.00000 0.02529 0.02932 = 0.01724 -0.00653 0.00197 0.00127 AFIX 23 H18A 2 0.750557 0.641186 -0.147127 11.00000 -1.20000 H18B 2 0.651323 0.557754 -0.164096 11.00000 -1.20000 AFIX 0 N1 3 0.529956 0.796397 0.302178 11.00000 0.01699 0.01445 = 0.01814 -0.00079 0.00282 0.00061 N2 3 0.575966 0.644452 0.275301 11.00000 0.02166 0.01416 = 0.02165 -0.00102 0.00613 0.00067 N3 3 0.737970 0.742278 0.091164 11.00000 0.02227 0.01661 = 0.01915 -0.00259 0.00609 -0.00155 N4 3 0.274967 0.697994 0.417929 11.00000 0.01451 0.02035 = 0.01720 -0.00175 0.00063 -0.00167 N5 3 0.954796 0.622011 0.186784 11.00000 0.01640 0.02094 = 0.01968 -0.00206 0.00223 0.00261 O1 4 0.907814 0.845788 0.252885 11.00000 0.01531 0.01558 = 0.02430 -0.00423 0.00386 -0.00029 O2 4 0.602137 0.881676 0.091660 11.00000 0.02126 0.01550 = 0.01972 0.00179 0.00054 -0.00111 O3 4 0.660556 0.710033 0.514402 11.00000 0.01510 0.02236 = 0.02034 0.00022 -0.00066 0.00283 O4 4 0.605295 0.607736 0.019803 11.00000 0.01726 0.02273 = 0.02009 -0.00696 0.00110 -0.00012 P1 5 0.684421 0.811130 0.186522 11.00000 0.01642 0.01311 = 0.01717 -0.00089 0.00281 -0.00045 P2 5 0.511062 0.713059 0.368493 11.00000 0.01349 0.01403 = 0.01603 0.00004 0.00170 -0.00009 P3 5 0.711450 0.657618 0.146690 11.00000 0.01556 0.01371 = 0.01718 -0.00258 0.00173 0.00025 H4N 2 0.176000 0.689116 0.348982 11.00000 0.04076 H5N 2 0.942540 0.580506 0.231974 11.00000 0.02736 HKLF 4 REM 2008src0232 in P2(1) REM R1 = 0.0282 for 4430 Fo > 4sig(Fo) and 0.0294 for all 4543 data REM 279 parameters refined using 1 restraints END WGHT 0.0140 0.5550 REM Highest difference peak 0.258, deepest hole -0.285, 1-sigma level 0.048 Q1 1 0.7513 0.6995 0.1004 11.00000 0.05 0.26 Q2 1 0.5468 0.7935 0.2206 11.00000 0.05 0.23 Q3 1 0.3721 0.7226 0.3936 11.00000 0.05 0.23 Q4 1 0.6989 0.7684 0.1412 11.00000 0.05 0.21 Q5 1 0.5778 0.6868 0.3046 11.00000 0.05 0.21 Q6 1 0.5369 0.8109 0.0174 11.00000 0.05 0.20 Q7 1 0.7790 0.7669 0.0242 11.00000 0.05 0.19 Q8 1 0.0511 0.9122 -0.1212 11.00000 0.05 0.19 Q9 1 0.6401 0.6656 0.2160 11.00000 0.05 0.18 Q10 1 0.4530 0.8811 -0.0873 11.00000 0.05 0.18