TITL neal054 in P2(1) neal054.res created by SHELXL-2018/3 at 12:14:30 on 19-Oct-2021 CELL 1.54178 6.2572 11.763 13.0387 90 96.6572 90 ZERR 2 0.0005 0.0009 0.001 0 0.0027 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 30 SIZE 0.028 0.099 0.172 TEMP -173.15 CONF BOND $H LIST 6 MORE -1 fmap 2 ACTA REM REM REM WGHT 0.052200 1.093400 FVAR 0.17751 I1 5 1.071398 0.208100 -0.029570 11.00000 0.05034 0.04733 = 0.03001 -0.01120 -0.00010 0.00966 O1 4 -0.004162 0.589546 0.438179 11.00000 0.02615 0.02643 = 0.05112 -0.00360 0.00350 -0.00321 O2 4 0.442249 0.593245 0.605488 11.00000 0.03307 0.01865 = 0.02023 -0.00324 0.00448 0.00713 O3 4 0.595589 0.427024 0.561603 11.00000 0.02790 0.01521 = 0.02685 -0.00040 0.00758 0.00440 O4 4 0.480977 0.550078 0.169417 11.00000 0.03379 0.04193 = 0.02025 -0.00204 0.00215 0.00231 N1 3 0.079414 0.770078 0.488511 11.00000 0.02037 0.01768 = 0.03776 -0.00070 0.00597 -0.00088 H1 2 0.149012 0.815410 0.487799 11.00000 0.01466 N2 3 0.449677 0.552302 0.440973 11.00000 0.02303 0.01584 = 0.02195 -0.00319 0.00440 0.00191 C1 1 -0.124508 0.795732 0.526240 11.00000 0.02689 0.02826 = 0.06497 0.00209 0.01219 0.00222 AFIX 137 H1A 2 -0.116258 0.870578 0.559476 11.00000 -1.50000 H1B 2 -0.155773 0.737832 0.576449 11.00000 -1.50000 H1C 2 -0.239177 0.796106 0.468271 11.00000 -1.50000 AFIX 0 C2 1 0.122000 0.669485 0.448703 11.00000 0.01709 0.01613 = 0.03226 0.00477 -0.00122 -0.00300 C3 1 0.346495 0.661669 0.413171 11.00000 0.01960 0.01763 = 0.02414 0.00029 -0.00051 0.00061 H3 2 0.431401 0.728224 0.440950 11.00000 0.01148 C4 1 0.338756 0.663105 0.295550 11.00000 0.03517 0.02150 = 0.02660 0.00410 -0.00082 -0.00091 H4A 2 0.341380 0.733636 0.269985 11.00000 0.01525 H4B 2 0.220200 0.622539 0.277153 11.00000 0.02311 C5 1 0.523274 0.588343 0.273454 11.00000 0.02890 0.03125 = 0.01779 0.00122 0.00318 -0.00641 H5 2 0.654830 0.637298 0.279832 11.00000 0.03693 C6 1 0.524405 0.494299 0.353483 11.00000 0.02662 0.02058 = 0.02071 -0.00242 0.00810 -0.00450 H6A 2 0.408916 0.434839 0.325682 11.00000 0.02876 H6B 2 0.670685 0.467132 0.368136 11.00000 0.05318 C7 1 0.503506 0.516696 0.538487 11.00000 0.01839 0.01608 = 0.02508 -0.00533 0.00445 -0.00284 C8 1 0.452241 0.564865 0.716633 11.00000 0.04359 0.03136 = 0.01870 -0.00372 0.00794 0.00350 C9 1 0.683276 0.546116 0.762937 11.00000 0.04934 0.04203 = 0.02508 0.00113 -0.00509 -0.00113 AFIX 137 H9A 2 0.737419 0.475349 0.735831 11.00000 -1.50000 H9B 2 0.689530 0.540949 0.838242 11.00000 -1.50000 H9C 2 0.772152 0.609937 0.744655 11.00000 -1.50000 AFIX 0 C10 1 0.308246 0.462150 0.729571 11.00000 0.04725 0.04308 = 0.03533 0.00789 0.02378 0.00274 AFIX 137 H10A 2 0.169090 0.472970 0.687856 11.00000 -1.50000 H10B 2 0.286020 0.454285 0.802406 11.00000 -1.50000 H10C 2 0.377285 0.393325 0.706749 11.00000 -1.50000 AFIX 0 C11 1 0.356882 0.670382 0.759081 11.00000 0.08078 0.04280 = 0.03443 -0.01016 0.02068 0.01592 AFIX 137 H11A 2 0.443061 0.736730 0.744407 11.00000 -1.50000 H11B 2 0.356773 0.662528 0.833901 11.00000 -1.50000 H11C 2 0.208916 0.680379 0.726489 11.00000 -1.50000 AFIX 0 C12 1 0.548173 0.424755 0.038909 11.00000 0.03959 0.04415 = 0.02119 0.00229 0.00045 -0.00312 H12 2 0.395567 0.435909 0.019537 11.00000 0.07260 C13 1 0.676275 0.349727 -0.006398 11.00000 0.04318 0.04931 = 0.01689 -0.00532 0.00047 -0.00156 H13 2 0.621651 0.312637 -0.057514 11.00000 0.02342 C14 1 0.884318 0.329062 0.038209 11.00000 0.04311 0.03080 = 0.02475 -0.00345 0.01069 0.00353 C15 1 0.964161 0.382790 0.129653 11.00000 0.02951 0.03200 = 0.02397 0.00094 0.00237 -0.00474 H15 2 1.089795 0.365695 0.160943 11.00000 0.02494 C16 1 0.832456 0.456633 0.176436 11.00000 0.03566 0.03377 = 0.02207 -0.00103 0.00714 -0.00807 H16 2 0.876935 0.496544 0.234931 11.00000 0.02864 C17 1 0.625768 0.478450 0.132095 11.00000 0.03201 0.03666 = 0.02097 0.00340 0.00673 -0.00860 HKLF 4 REM neal054 in P2(1) REM wR2 = 0.087275, GooF = S = 1.07693, Restrained GooF = 1.07674 for all data REM R1 = 0.032459 for 3072 Fo > 4sig(Fo) and 0.032995 for all 3118 data REM 265 parameters refined using 1 restraints END WGHT 0.0522 1.0939 REM Highest difference peak 0.869, deepest hole -0.474, 1-sigma level 0.100 Q1 1 1.2006 0.2408 -0.0418 11.00000 0.05 0.87 Q2 1 0.9761 0.1452 -0.0070 11.00000 0.05 0.84 Q3 1 0.9929 0.2801 -0.0161 11.00000 0.05 0.73 Q4 1 1.1399 0.1475 -0.0534 11.00000 0.05 0.58 Q5 1 1.1093 0.2064 0.0370 11.00000 0.05 0.40 Q6 1 0.5142 0.3896 0.5774 11.00000 0.05 0.36 Q7 1 0.5758 0.4636 0.5590 11.00000 0.05 0.33 Q8 1 0.6032 0.3840 0.5456 11.00000 0.05 0.32 Q9 1 0.4027 0.5158 0.4535 11.00000 0.05 0.32 Q10 1 0.0331 0.6578 0.4443 11.00000 0.05 0.31 Q11 1 -0.0025 0.6058 0.4937 11.00000 0.05 0.30 Q12 1 0.3536 0.5136 0.7216 11.00000 0.05 0.29 Q13 1 0.4587 0.6722 0.2838 11.00000 0.05 0.28 Q14 1 -0.0330 0.7805 0.5056 11.00000 0.05 0.27 Q15 1 0.4290 0.5824 0.6437 11.00000 0.05 0.26 Q16 1 0.2269 0.6553 0.4359 11.00000 0.05 0.25 Q17 1 0.4518 0.6373 0.7356 11.00000 0.05 0.24 Q18 1 0.9910 0.2065 0.0992 11.00000 0.05 0.23 Q19 1 0.4228 0.6885 0.2268 11.00000 0.05 0.22 Q20 1 0.4825 0.6412 0.1798 11.00000 0.05 0.22 Q21 1 0.1646 0.4590 0.7195 11.00000 0.05 0.21 Q22 1 0.9024 0.4058 0.1643 11.00000 0.05 0.21 Q23 1 0.4799 0.3546 0.4232 11.00000 0.05 0.21 Q24 1 0.6141 0.6962 0.1753 11.00000 0.05 0.21 Q25 1 0.8010 0.3288 -0.0177 11.00000 0.05 0.21 Q26 1 0.5868 0.4203 0.0221 11.00000 0.05 0.21 Q27 1 1.0178 0.3745 0.0139 11.00000 0.05 0.20 Q28 1 0.4307 0.6341 0.6043 11.00000 0.05 0.20 Q29 1 0.5651 0.4428 0.0973 11.00000 0.05 0.20 Q30 1 0.3205 0.4559 0.7548 11.00000 0.05 0.20 REM The information below was added by Olex2. REM REM R1 = 0.032459 for 3072 Fo > 4sig(Fo) and 0.032995 for all 18124 data REM 265 parameters refined using n/a restraints REM Highest difference peak 0.87, deepest hole -0.47 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.032995 REM R1_gt = 0.032459 REM wR_ref = 0.087275 REM GOOF = 1.07693 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 18124 REM Reflections_gt = 3072 REM Parameters = 265 REM Hole = -0.47 REM Peak = 0.87 REM Flack = -0.024(6)