TITL neal054_d.res in P2(1) neal054_d.res created by SHELXL-2018/3 at 16:35:02 on 18-Oct-2021 REM Old TITL neal054 in P2(1) REM SHELXT solution in P2(1) REM R1 0.098, Rweak 0.039, Alpha 0.221, Orientation as input REM Flack x = 0.134 ( 0.017 ) from Parsons' quotients REM Formula found by SHELXT: C18 N4 O6 I CELL 1.54178 6.252 11.7415 13.0366 90 96.74 90 ZERR 2 0.0004 0.0007 0.0007 0 0.002 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O I UNIT 34 46 4 8 2 L.S. 20 PLAN 5 SIZE 0.028 0.099 0.172 TEMP -173.15 CONF BOND $H LIST 6 fmap 2 MORE -1 REM REM REM WGHT 0.099300 0.250100 FVAR 0.57939 I1 5 1.071963 0.208120 -0.029502 11.00000 0.04176 0.03809 = 0.02669 -0.00942 0.00154 0.00789 O3 4 0.598116 0.427445 0.561197 11.00000 0.02070 0.01431 = 0.02327 -0.00211 0.00588 0.00671 N1 3 0.077552 0.769935 0.489609 11.00000 0.01987 0.01365 = 0.02591 -0.00586 0.00580 -0.00092 AFIX 43 H1 2 0.177237 0.823188 0.493755 11.00000 -1.20000 AFIX 0 O1 4 -0.006975 0.588509 0.438089 11.00000 0.01902 0.02164 = 0.04281 -0.00757 0.00253 -0.00170 O2 4 0.442271 0.593149 0.605562 11.00000 0.02683 0.01394 = 0.01959 -0.00156 0.00375 0.00562 O4 4 0.479891 0.550591 0.169128 11.00000 0.03164 0.03541 = 0.01580 -0.00422 0.00287 0.00112 C5 1 0.521880 0.587750 0.273693 11.00000 0.02899 0.01857 = 0.01372 0.00057 0.00520 -0.00835 AFIX 13 H5 2 0.659644 0.631792 0.283820 11.00000 -1.20000 AFIX 0 C4 1 0.337088 0.662484 0.294234 11.00000 0.02192 0.02418 = 0.02134 -0.00059 -0.00289 0.00111 AFIX 23 H4A 2 0.198567 0.631201 0.261521 11.00000 -1.20000 H4B 2 0.355281 0.740663 0.268167 11.00000 -1.20000 AFIX 0 C8 1 0.453717 0.564790 0.716477 11.00000 0.03464 0.02671 = 0.01434 -0.00684 0.00634 -0.00154 C9 1 0.682926 0.544927 0.763237 11.00000 0.04117 0.03005 = 0.02599 -0.00302 -0.00129 -0.00120 AFIX 137 H9A 2 0.737314 0.474709 0.734986 11.00000 -1.50000 H9B 2 0.687740 0.537883 0.838378 11.00000 -1.50000 H9C 2 0.772667 0.609283 0.746732 11.00000 -1.50000 AFIX 0 C11 1 0.358234 0.670040 0.759227 11.00000 0.06491 0.03611 = 0.03382 -0.00971 0.01445 0.01220 AFIX 137 H11A 2 0.452199 0.735411 0.751034 11.00000 -1.50000 H11B 2 0.344870 0.658756 0.832685 11.00000 -1.50000 H11C 2 0.215557 0.684378 0.721754 11.00000 -1.50000 AFIX 0 N2 3 0.449107 0.551514 0.441052 11.00000 0.01624 0.01825 = 0.01594 -0.00285 0.00621 0.00246 C7 1 0.504579 0.517195 0.539155 11.00000 0.00814 0.01084 = 0.02445 -0.00855 0.00383 -0.00467 C16 1 0.830712 0.456911 0.175933 11.00000 0.02618 0.02791 = 0.02274 -0.00722 0.00537 -0.00735 AFIX 43 H16 2 0.883626 0.493395 0.238873 11.00000 -1.20000 AFIX 0 C10 1 0.309281 0.460699 0.729884 11.00000 0.03148 0.04035 = 0.02529 0.00414 0.01532 0.00448 AFIX 137 H10A 2 0.173601 0.468622 0.684505 11.00000 -1.50000 H10B 2 0.279171 0.456079 0.801864 11.00000 -1.50000 H10C 2 0.383258 0.391228 0.711805 11.00000 -1.50000 AFIX 0 C2 1 0.119826 0.669491 0.449731 11.00000 0.01256 0.01051 = 0.02829 0.00374 -0.00011 -0.00552 C12 1 0.548021 0.424308 0.037778 11.00000 0.04105 0.03305 = 0.01680 0.00366 -0.00022 -0.00369 AFIX 43 H12 2 0.406886 0.440157 0.005576 11.00000 -1.20000 AFIX 0 C14 1 0.882351 0.330528 0.038144 11.00000 0.02370 0.02911 = 0.03129 -0.00163 0.01111 0.00647 C6 1 0.524823 0.494899 0.353174 11.00000 0.02334 0.01541 = 0.01852 -0.00343 0.01015 0.00242 AFIX 23 H6A 2 0.427668 0.431669 0.328142 11.00000 -1.20000 H6B 2 0.672225 0.464571 0.371092 11.00000 -1.20000 AFIX 0 C13 1 0.675627 0.349949 -0.006623 11.00000 0.03525 0.03397 = 0.01463 -0.00776 0.00644 -0.00328 AFIX 43 H13 2 0.622122 0.311470 -0.068455 11.00000 -1.20000 AFIX 0 C1 1 -0.124425 0.794497 0.526040 11.00000 0.01975 0.01738 = 0.06123 0.00007 0.01361 0.00085 AFIX 137 H1A 2 -0.239645 0.790439 0.468307 11.00000 -1.50000 H1B 2 -0.120136 0.871164 0.555926 11.00000 -1.50000 H1C 2 -0.151939 0.738724 0.578861 11.00000 -1.50000 AFIX 0 C15 1 0.963435 0.383144 0.130460 11.00000 0.02954 0.02633 = 0.02203 0.00010 0.00362 -0.01002 AFIX 43 H15 2 1.106181 0.368622 0.161241 11.00000 -1.20000 AFIX 0 C3 1 0.346946 0.661441 0.413292 11.00000 0.01426 0.01129 = 0.02655 -0.00253 0.00026 0.00124 AFIX 13 H3 2 0.440008 0.725116 0.443643 11.00000 -1.20000 AFIX 0 C17 1 0.625594 0.478668 0.132715 11.00000 0.02945 0.02366 = 0.01567 -0.00096 0.00534 -0.00238 HKLF 4 REM neal054_d.res in P2(1) REM wR2 = 0.137032, GooF = S = 1.08815, Restrained GooF = 1.08791 for all data REM R1 = 0.047781 for 2418 Fo > 4sig(Fo) and 0.048712 for all 2488 data REM 221 parameters refined using 1 restraints END WGHT 0.0993 0.2502 REM Highest difference peak 1.748, deepest hole -1.307, 1-sigma level 0.133 Q1 1 1.1113 0.2071 0.0477 11.00000 0.05 1.75 Q2 1 1.0332 0.2080 -0.1065 11.00000 0.05 1.64 Q3 1 1.2263 0.2096 -0.0335 11.00000 0.05 0.86 Q4 1 0.8687 0.2125 -0.0361 11.00000 0.05 0.72 Q5 1 1.0001 0.2062 0.1060 11.00000 0.05 0.62 REM The information below was added by Olex2. REM REM R1 = 0.047781 for 2418 Fo > 4sig(Fo) and 0.048712 for all 3177 data REM 221 parameters refined using n/a restraints REM Highest difference peak 1.75, deepest hole -1.31 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.048712 REM R1_gt = 0.047781 REM wR_ref = 0.137032 REM GOOF = 1.08815 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 3177 REM Reflections_gt = 2418 REM Parameters = 221 REM Hole = -1.31 REM Peak = 1.75 REM Flack = -0.034(13)