TITL bilm001_a.res in P2(1)2(1)2(1) bilm001.res created by SHELXL-2018/3 at 12:45:56 on 21-Aug-2020 REM Old TITL bilm001 in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.106, Rweak 0.021, Alpha 0.001, Orientation as input REM Flack x = 0.164 ( 0.087 ) from Parsons' quotients REM Formula found by SHELXT: C17 O2 CELL 1.54178 6.9787 12.4957 16.133 90 90 90 ZERR 4 0.0004 0.0008 0.0011 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O UNIT 72 76 4 4 L.S. 20 PLAN 20 SIZE 0.059 0.08 0.214 TEMP -153.16 CONF BOND $H LIST 6 MORE -1 fmap 2 acta OMIT 1 1 1 OMIT -1 -2 -3 OMIT 0 2 0 REM REM REM WGHT 0.037400 0.230900 FVAR 0.27295 O1 4 0.621820 0.323652 0.609057 11.00000 0.02786 0.02112 = 0.03473 0.00458 0.00217 0.00443 N1 3 0.646692 0.426082 0.493628 11.00000 0.02212 0.02011 = 0.02525 -0.00196 0.00109 0.00332 C1 1 0.590283 0.408832 0.574032 11.00000 0.01624 0.02006 = 0.02673 -0.00080 -0.00274 -0.00039 C2 1 0.496719 0.502846 0.617935 11.00000 0.01792 0.01916 = 0.02076 0.00101 -0.00125 -0.00117 C3 1 0.363078 0.561327 0.557521 11.00000 0.02082 0.02091 = 0.02020 -0.00014 -0.00142 0.00408 H3 2 0.314835 0.624412 0.586713 11.00000 0.01886 C4 1 0.474837 0.594954 0.482583 11.00000 0.02047 0.02341 = 0.01986 -0.00052 -0.00323 0.00105 C5 1 0.441050 0.691034 0.441454 11.00000 0.02806 0.02618 = 0.02357 0.00058 -0.00247 0.00471 H5 2 0.344275 0.739354 0.463722 11.00000 0.02541 C6 1 0.540508 0.716781 0.369431 11.00000 0.02962 0.02715 = 0.02485 0.00392 -0.00579 -0.00084 H6 2 0.515885 0.784596 0.341413 11.00000 0.03632 C7 1 0.676958 0.646517 0.339102 11.00000 0.02510 0.03204 = 0.02124 0.00045 -0.00007 -0.00476 H7 2 0.745907 0.658279 0.288122 11.00000 0.02296 C8 1 0.716468 0.551046 0.380351 11.00000 0.02158 0.02678 = 0.02438 -0.00394 -0.00035 -0.00007 H8 2 0.814754 0.501970 0.359808 11.00000 0.03317 C9 1 0.614566 0.524786 0.451992 11.00000 0.02100 0.02133 = 0.02102 -0.00283 -0.00351 -0.00177 C10 1 0.653024 0.577343 0.654160 11.00000 0.02262 0.02212 = 0.02425 0.00248 -0.00263 -0.00432 H10A 2 0.716568 0.621108 0.612368 11.00000 0.03099 H10B 2 0.756926 0.530628 0.678500 11.00000 0.02239 C11 1 0.547031 0.642479 0.720379 11.00000 0.03236 0.02281 = 0.02409 -0.00140 -0.00386 -0.00347 H11A 2 0.633249 0.664267 0.767945 11.00000 0.02960 H11B 2 0.491773 0.709238 0.694570 11.00000 0.02846 C12 1 0.383572 0.570969 0.748345 11.00000 0.03048 0.02279 = 0.01971 0.00114 -0.00591 -0.00101 C13 1 0.385701 0.469265 0.695714 11.00000 0.02362 0.02001 = 0.02040 0.00132 0.00133 0.00088 H13 2 0.462528 0.415718 0.724519 11.00000 0.02336 C14 1 0.191733 0.422389 0.677849 11.00000 0.02344 0.02370 = 0.02840 -0.00240 0.00675 -0.00259 H14 2 0.127920 0.383216 0.723693 11.00000 0.03669 C15 1 0.107438 0.430719 0.604929 11.00000 0.01784 0.03085 = 0.03206 -0.00716 0.00302 -0.00155 H15 2 -0.020375 0.395932 0.595515 11.00000 0.03898 C16 1 0.192622 0.489539 0.532812 11.00000 0.01990 0.03287 = 0.02552 -0.00194 -0.00315 -0.00007 H16A 2 0.233626 0.437136 0.489987 11.00000 0.02548 H16B 2 0.095625 0.536813 0.506145 11.00000 0.04029 C17 1 0.743939 0.339177 0.449186 11.00000 0.03656 0.02382 = 0.03111 -0.00377 0.00490 0.00677 H17A 2 0.876724 0.357320 0.436333 11.00000 0.03843 H17B 2 0.739411 0.276607 0.483160 11.00000 0.04139 H17C 2 0.677945 0.326078 0.395697 11.00000 0.04678 C18 1 0.256102 0.593473 0.806566 11.00000 0.04494 0.03262 = 0.02626 -0.00662 0.00518 -0.00621 H18A 2 0.150033 0.541521 0.820007 11.00000 0.03882 H18B 2 0.263035 0.660726 0.837071 11.00000 0.03788 HKLF 4 REM bilm001_a.res in P2(1)2(1)2(1) REM wR2 = 0.073809, GooF = S = 1.06664, Restrained GooF = 1.06664 for all data REM R1 = 0.028778 for 2770 Fo > 4sig(Fo) and 0.030125 for all 2889 data REM 257 parameters refined using 0 restraints END WGHT 0.0374 0.2309 REM Highest difference peak 0.165, deepest hole -0.156, 1-sigma level 0.030 Q1 1 0.4183 0.5767 0.5188 11.00000 0.05 0.16 Q2 1 0.3670 0.5201 0.7223 11.00000 0.05 0.16 Q3 1 0.4336 0.5255 0.5862 11.00000 0.05 0.16 Q4 1 0.5481 0.4637 0.5971 11.00000 0.05 0.15 Q5 1 0.3779 0.5622 0.7929 11.00000 0.05 0.15 Q6 1 0.5873 0.5341 0.6352 11.00000 0.05 0.13 Q7 1 0.2948 0.4404 0.6808 11.00000 0.05 0.13 Q8 1 0.5654 0.5663 0.4750 11.00000 0.05 0.13 Q9 1 0.4411 0.4846 0.6552 11.00000 0.05 0.13 Q10 1 0.1219 0.4633 0.6512 11.00000 0.05 0.12 Q11 1 0.4643 0.6035 0.7425 11.00000 0.05 0.11 Q12 1 0.1503 0.4619 0.5679 11.00000 0.05 0.11 Q13 1 0.2722 0.5285 0.5446 11.00000 0.05 0.11 Q14 1 0.6318 0.5140 0.4051 11.00000 0.05 0.11 Q15 1 0.6808 0.5878 0.3562 11.00000 0.05 0.10 Q16 1 0.6482 0.4760 0.4794 11.00000 0.05 0.10 Q17 1 0.4489 0.6354 0.4563 11.00000 0.05 0.10 Q18 1 0.7463 0.6213 0.3791 11.00000 0.05 0.10 Q19 1 0.6591 0.5383 0.4201 11.00000 0.05 0.10 Q20 1 0.6004 0.4170 0.5235 11.00000 0.05 0.09 REM The information below was added by Olex2. REM REM R1 = 0.028778 for 2770 Fo > 4sig(Fo) and 0.030125 for all 10229 data REM 257 parameters refined using n/a restraints REM Highest difference peak 0.16, deepest hole -0.16 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.030125 REM R1_gt = 0.028778 REM wR_ref = 0.073809 REM GOOF = 1.06664 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 10229 REM Reflections_gt = 2770 REM Parameters = 257 REM Hole = -0.16 REM Peak = 0.16 REM Flack = 0.03(10)