16srv014.res created by SHELXL-2014/7 TITL 16srv014 in P21/n #14 REM reset to P21/n #14 CELL 0.71073 7.6315 16.9683 26.1099 90 91.7474 90 ZERR 16 0.0005 0.001 0.0016 0 0.0024 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O UNIT 128 176 48 16 EQIV $1 -1+X,+Y,+Z EQIV $2 1+X,+Y,+Z L.S. 7 PLAN 7 SIZE 0.058 0.141 0.159 TEMP -153.15 HTAB N2A O1B HTAB N2A N1B_$1 HTAB N2C O1D_$1 HTAB N2C N1D HTAB N2B O1A_$2 HTAB N2B N1A HTAB N2D O1C HTAB N2D N1C_$2 BOND fmap 2 53 acta OMIT 0 0 22 OMIT 0 0 26 OMIT 1 15 1 OMIT 0 0 24 OMIT -2 14 1 OMIT -1 15 1 REM REM REM WGHT 0.080000 6.071000 FVAR 0.04523 0.03013 0.03195 0.04701 0.03005 0.06115 0.03899 FVAR 0.03314 0.05088 O1A 4 0.267435 0.079566 0.200121 11.00000 0.01146 0.01923 = 0.03448 0.00067 0.00147 0.00280 N2A 3 0.477186 0.172496 0.205082 11.00000 0.00617 0.01894 = 0.05390 -0.00292 0.00468 0.00118 AFIX 93 H2AA 2 0.400388 0.210735 0.208270 11.00000 -1.20000 H2AB 2 0.589943 0.183343 0.205041 11.00000 -1.20000 AFIX 0 N1A 3 0.730853 0.057945 0.200084 11.00000 0.00839 0.02200 = 0.02697 0.00164 0.00114 -0.00140 N3A 3 0.582727 -0.177531 0.174698 11.00000 0.02868 0.00975 = 0.03493 -0.00077 0.00152 -0.00036 C7A 1 0.400288 -0.197022 0.162335 11.00000 0.02831 0.01708 = 0.03473 -0.00424 0.00032 -0.00440 AFIX 137 H7AA 2 0.330473 -0.190536 0.192937 11.00000 21.00000 H7AB 2 0.392465 -0.251772 0.150536 11.00000 21.00000 H7AC 2 0.355266 -0.161863 0.135218 11.00000 21.00000 AFIX 0 C2A 1 0.561215 0.036148 0.195219 11.00000 0.01631 0.02247 = 0.01719 0.00027 0.00311 0.00060 C1A 1 0.422759 0.098202 0.200320 11.00000 0.01393 0.01287 = 0.02446 -0.00192 0.00165 -0.00158 C4A 1 0.630739 -0.101009 0.182581 11.00000 0.02115 0.01355 = 0.01925 0.00036 0.00172 0.00362 C5A 1 0.808099 -0.078196 0.188395 11.00000 0.01791 0.01563 = 0.02563 0.00366 0.00216 0.00144 AFIX 43 H5A 2 0.898646 -0.116467 0.186866 11.00000 -1.20000 AFIX 0 C8A 1 0.715779 -0.238729 0.171093 11.00000 0.03824 0.01144 = 0.03404 0.00078 0.00383 0.00505 AFIX 137 H8AA 2 0.783680 -0.230101 0.140332 11.00000 31.00000 H8AB 2 0.658885 -0.290457 0.169035 11.00000 31.00000 H8AC 2 0.794238 -0.236780 0.201486 11.00000 31.00000 AFIX 0 C3A 1 0.506254 -0.040509 0.186738 11.00000 0.01370 0.01858 = 0.02433 0.00120 0.00268 -0.00303 AFIX 43 H3A 2 0.384660 -0.052251 0.183728 11.00000 -1.20000 AFIX 0 C6A 1 0.848789 0.000119 0.196313 11.00000 0.01265 0.01699 = 0.02690 0.00184 0.00085 0.00321 AFIX 43 H6A 2 0.969269 0.013990 0.199304 11.00000 -1.20000 AFIX 0 O1C 4 0.734856 0.647397 0.053337 11.00000 0.01626 0.01219 = 0.03488 0.00051 0.00018 0.00105 N2C 3 0.524762 0.738172 0.039289 11.00000 0.01021 0.01059 = 0.04012 -0.00058 0.00132 0.00031 AFIX 93 H2CA 2 0.602173 0.776418 0.037395 11.00000 -1.20000 H2CB 2 0.412160 0.748626 0.035526 11.00000 -1.20000 AFIX 0 N1C 3 0.271773 0.623863 0.042551 11.00000 0.00973 0.01610 = 0.02523 -0.00044 -0.00022 0.00196 N3C 3 0.415414 0.388959 0.071822 11.00000 0.02347 0.00715 = 0.03187 0.00117 0.00170 -0.00105 C3C 1 0.493835 0.525503 0.060511 11.00000 0.01549 0.00661 = 0.02125 -0.00062 0.00035 0.00240 AFIX 43 H3C 2 0.614811 0.514232 0.066179 11.00000 -1.20000 AFIX 0 C2C 1 0.439775 0.601881 0.050145 11.00000 0.01339 0.01048 = 0.01538 -0.00178 -0.00029 -0.00111 C7C 1 0.595095 0.369894 0.088835 11.00000 0.02358 0.01652 = 0.03818 -0.00038 0.00108 0.00528 AFIX 137 H7CA 2 0.673632 0.375969 0.060094 11.00000 41.00000 H7CB 2 0.599880 0.315364 0.101165 11.00000 41.00000 H7CC 2 0.632002 0.405592 0.116628 11.00000 41.00000 AFIX 0 C8C 1 0.284277 0.327697 0.073816 11.00000 0.03312 0.01030 = 0.03740 0.00066 0.01013 -0.00433 AFIX 137 H8CA 2 0.209960 0.336757 0.103199 11.00000 51.00000 H8CB 2 0.342035 0.276330 0.077436 11.00000 51.00000 H8CC 2 0.211897 0.328457 0.042164 11.00000 51.00000 AFIX 0 C1C 1 0.577958 0.664552 0.047839 11.00000 0.01270 0.01110 = 0.02179 -0.00239 0.00409 0.00360 C5C 1 0.193199 0.486882 0.053926 11.00000 0.01677 0.01304 = 0.02406 -0.00088 0.00095 -0.00452 AFIX 43 H5C 2 0.102859 0.448396 0.054433 11.00000 -1.20000 AFIX 0 C4C 1 0.369446 0.464770 0.062625 11.00000 0.01600 0.01081 = 0.01954 -0.00466 0.00299 -0.00001 C6C 1 0.152903 0.564996 0.044655 11.00000 0.01301 0.01719 = 0.02889 -0.00257 0.00113 -0.00036 AFIX 43 H6C 2 0.032825 0.578357 0.039367 11.00000 -1.20000 AFIX 0 O1B 4 0.765499 0.283379 0.199236 11.00000 0.01017 0.01317 = 0.04143 -0.00009 0.00013 0.00510 N3B 3 1.083156 0.541951 0.180025 11.00000 0.01499 0.01441 = 0.03356 0.00247 0.00118 -0.00118 N1B 3 1.230423 0.307459 0.208223 11.00000 0.01733 0.01166 = 0.02369 -0.00392 -0.00107 -0.00267 N2B 3 0.977551 0.192171 0.210109 11.00000 0.01523 0.01037 = 0.04086 0.00295 -0.00149 -0.00182 AFIX 93 H2BA 2 0.900619 0.153691 0.211749 11.00000 -1.20000 H2BB 2 1.090408 0.181781 0.212919 11.00000 -1.20000 AFIX 0 C6B 1 1.347709 0.366251 0.206873 11.00000 0.01141 0.01899 = 0.02701 -0.00233 0.00034 -0.00296 AFIX 43 H6B 2 1.467728 0.352950 0.212381 11.00000 -1.20000 AFIX 0 C7B 1 0.901591 0.561492 0.164808 11.00000 0.02615 0.01650 = 0.04968 0.00590 -0.00211 0.00515 AFIX 137 H7BA 2 0.863493 0.528133 0.135921 11.00000 61.00000 H7BB 2 0.894688 0.617003 0.154586 11.00000 61.00000 H7BC 2 0.825359 0.552386 0.193755 11.00000 61.00000 AFIX 0 C5B 1 1.308023 0.444179 0.198157 11.00000 0.01125 0.02027 = 0.02493 -0.00221 0.00257 -0.00401 AFIX 43 H5B 2 1.399124 0.482307 0.197741 11.00000 -1.20000 AFIX 0 C4B 1 1.132293 0.467589 0.189833 11.00000 0.01620 0.01679 = 0.01689 -0.00062 0.00334 0.00107 C2B 1 1.061715 0.328967 0.201235 11.00000 0.01086 0.01868 = 0.01704 -0.00165 0.00107 0.00521 C8B 1 1.214239 0.604494 0.176739 11.00000 0.02606 0.01654 = 0.03662 0.00279 0.00506 -0.00312 AFIX 137 H8BA 2 1.287193 0.605338 0.208280 11.00000 71.00000 H8BB 2 1.155109 0.655421 0.172342 11.00000 71.00000 H8BC 2 1.288240 0.594626 0.147394 11.00000 71.00000 AFIX 0 C3B 1 1.007724 0.405879 0.191821 11.00000 0.01100 0.02014 = 0.01910 -0.00278 -0.00036 0.00291 AFIX 43 H3B 2 0.886539 0.417181 0.186683 11.00000 -1.20000 AFIX 0 C1B 1 0.922985 0.266400 0.203350 11.00000 0.01680 0.01809 = 0.01890 -0.00098 0.00114 0.00247 O1D 4 1.233823 0.850743 0.045859 11.00000 0.01179 0.01433 = 0.03639 0.00216 -0.00051 0.00178 N1D 3 0.770541 0.872651 0.049197 11.00000 0.01633 0.01006 = 0.02524 0.00022 0.00235 0.00445 N2D 3 1.022508 0.758602 0.044208 11.00000 0.01316 0.00679 = 0.05568 -0.00025 0.00351 0.00270 AFIX 93 H2DA 2 1.099123 0.720356 0.040748 11.00000 -1.20000 H2DB 2 0.910019 0.747641 0.045486 11.00000 -1.20000 AFIX 0 N3D 3 0.917563 1.108190 0.074316 11.00000 0.02539 0.01127 = 0.03722 -0.00279 0.00227 0.00049 C3D 1 0.996028 0.971714 0.061052 11.00000 0.01255 0.01232 = 0.02249 0.00217 0.00265 0.00111 AFIX 43 H3D 2 1.117670 0.983517 0.063586 11.00000 -1.20000 AFIX 0 C1D 1 1.076863 0.833160 0.047513 11.00000 0.01456 0.01487 = 0.02327 0.00122 -0.00031 0.00223 C2D 1 0.939089 0.895232 0.053003 11.00000 0.01447 0.01145 = 0.01731 0.00130 -0.00193 0.00165 C8D 1 0.787518 1.169445 0.079452 11.00000 0.03677 0.00856 = 0.04179 -0.00114 0.00575 0.00430 AFIX 137 H8DA 2 0.709221 1.169879 0.048998 11.00000 81.00000 H8DB 2 0.846098 1.220648 0.082915 11.00000 81.00000 H8DC 2 0.719111 1.159319 0.109924 11.00000 81.00000 AFIX 0 C6D 1 0.652795 0.931127 0.052826 11.00000 0.01459 0.02067 = 0.02998 0.00239 -0.00055 0.00124 AFIX 43 H6D 2 0.532133 0.917476 0.050172 11.00000 -1.20000 AFIX 0 C7D 1 1.103002 1.128440 0.084187 11.00000 0.03273 0.01683 = 0.03625 -0.00189 0.00076 -0.00561 AFIX 137 H7DA 2 1.153757 1.092549 0.110033 11.00000 91.00000 H7DB 2 1.111716 1.182780 0.096723 11.00000 91.00000 H7DC 2 1.167041 1.123480 0.052380 11.00000 91.00000 AFIX 0 C4D 1 0.870263 1.031614 0.065404 11.00000 0.02154 0.01344 = 0.02077 0.00165 0.00035 0.00066 C5D 1 0.694096 1.009021 0.060075 11.00000 0.01728 0.01583 = 0.02737 0.00371 0.00430 0.00477 AFIX 43 H5D 2 0.603830 1.047445 0.061478 11.00000 -1.20000 AFIX 0 HKLF 4 REM 16srv014 in P21/n #14 REM R1 = 0.0790 for 3422 Fo > 4sig(Fo) and 0.1414 for all 5976 data REM 449 parameters refined using 0 restraints END WGHT 0.0793 6.5136 REM Highest difference peak 0.589, deepest hole -0.378, 1-sigma level 0.070 Q1 1 0.7718 0.1564 0.1982 11.00000 0.05 0.59 Q2 1 0.4804 0.2729 0.1986 11.00000 0.05 0.40 Q3 1 1.1028 0.6401 0.1800 11.00000 0.05 0.36 Q4 1 0.8000 0.0978 0.1990 11.00000 0.05 0.36 Q5 1 1.2405 0.1792 0.2035 11.00000 0.05 0.34 Q6 1 0.4603 0.5632 0.0574 11.00000 0.05 0.33 Q7 1 1.3472 0.5424 0.1941 11.00000 0.05 0.30 REM The information below was added by Olex2. REM REM R1 = 0.0790 for 3422 Fo > 4sig(Fo) and 0.1414 for all 43296 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.59, deepest hole -0.38 REM Mean Shift 0, Max Shift 0.003. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1414 REM R1_gt = 0.0790 REM wR_ref = 0.2137 REM GOOF = 1.076 REM Shift_max = 0.003 REM Shift_mean = 0 REM Reflections_all = 43296 REM Reflections_gt = 3422 REM Parameters = n/a REM Hole = -0.38 REM Peak = 0.59 REM Flack = n/a