TITL rudi001 in Pnma #62 rudi001.res created by SHELXL-2019/3 at 16:52:13 on 13-Feb-2026 CELL 1.54178 10.3212 13.0627 20.4914 90 90 90 ZERR 2 0.0003 0.0003 0.0005 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,0.5-Z SYMM -X,0.5+Y,-Z SFAC C H B Cl N Ni UNIT 28 40 44 44 12 2 EQIV $1 +X,1.5-Y,+Z SADI 0.002 Ni1 N4_$1 Ni1 N1_$1 Ni1 N3_$1 Ni1 N2_$1 SADI 0.002 N4 C7 N1 C1 N3 C5 N2 C3 SIMU 0.001 0.002 2 Ni1 C7 C8 N4 N1 C1 N2 C3 C4 N3 C5 C6 RIGU 0.001 0.001 Ni1 C2 C1 N1 C8 C7 N4 N2 C3 C4 N3 C5 C6 SADI 0.002 C2 C1 C8 C7 C4 C3 C6 C5 ISOR 0.005 0.01 C2 N1 Ni1 L.S. 40 PLAN 5 SIZE 0.132 0.149 0.259 TEMP -173.15 CONF BIND Ni1 N3 BOND MORE -1 BOND $H BOND Ni1 N3 fmap 2 acta OMIT 0 0 2 OMIT 0 0 4 OMIT 0 1 1 OMIT 0 2 0 OMIT 0 2 2 OMIT 0 4 4 OMIT 2 0 0 OMIT 2 0 5 OMIT 2 1 0 OMIT 2 1 1 OMIT 2 1 2 OMIT 4 0 0 REM REM REM WGHT 0.042900 8.890500 FVAR 0.08714 PART -1 NI1 6 0.549484 0.749470 0.246914 10.25000 0.01188 0.01451 = 0.00594 -0.00024 0.00100 -0.00009 N1 5 0.664460 0.753756 0.329585 10.25000 0.01970 0.01814 = 0.01652 0.00371 0.00001 0.00023 N2 5 0.663581 0.640050 0.203103 10.50000 0.02294 0.01682 = 0.01667 0.00483 0.00291 0.00112 N3 5 0.424192 0.743226 0.168250 10.25000 0.02057 0.00676 = 0.01489 -0.00131 0.00141 -0.00171 N4 5 0.438150 0.638614 0.291280 10.50000 0.02203 0.01618 = 0.01431 -0.00086 0.00027 0.00125 C1 1 0.709233 0.744332 0.380382 10.25000 0.01953 0.01810 = 0.01661 0.00375 -0.00008 0.00018 C2 1 0.766856 0.761259 0.445999 10.25000 0.03071 0.01890 = 0.01949 0.00372 -0.00657 0.00036 AFIX 137 H2A 2 0.813989 0.826384 0.446299 10.25000 -1.50000 H2B 2 0.826757 0.705271 0.456151 10.25000 -1.50000 H2C 2 0.697802 0.763280 0.478799 10.25000 -1.50000 AFIX 0 C3 1 0.728641 0.582170 0.176896 10.50000 0.02334 0.01687 = 0.01731 0.00512 0.00363 0.00133 C4 1 0.815838 0.511123 0.141051 10.50000 0.02554 0.01791 = 0.01939 0.00583 0.00623 0.00152 AFIX 137 H4A 2 0.867101 0.549827 0.109243 10.50000 -1.50000 H4B 2 0.763849 0.459529 0.118252 10.50000 -1.50000 H4C 2 0.874035 0.477185 0.172034 10.50000 -1.50000 AFIX 0 C5 1 0.354883 0.757403 0.125544 10.25000 0.02036 0.00673 = 0.01479 -0.00134 0.00134 -0.00171 C6 1 0.262748 0.763246 0.069890 10.25000 0.02083 0.00661 = 0.01543 -0.00154 0.00051 -0.00189 AFIX 137 H6A 2 0.272678 0.702425 0.042341 10.25000 -1.50000 H6B 2 0.280983 0.824730 0.044071 10.25000 -1.50000 H6C 2 0.173856 0.766433 0.086576 10.25000 -1.50000 AFIX 0 C7 1 0.381985 0.577756 0.319926 10.50000 0.02199 0.01629 = 0.01500 -0.00117 -0.00011 0.00070 C8 1 0.303447 0.498709 0.354018 10.50000 0.02370 0.01747 = 0.01719 -0.00075 -0.00178 -0.00175 AFIX 137 H8A 2 0.331390 0.430470 0.339987 10.50000 -1.50000 H8B 2 0.211708 0.508189 0.343267 10.50000 -1.50000 H8C 2 0.315483 0.505374 0.401266 10.50000 -1.50000 AFIX 0 PART 0 CL1 4 -0.104109 0.750000 0.606451 10.50000 0.01110 0.03051 = 0.01778 0.00000 0.00176 0.00000 CL2 4 0.080661 0.527392 0.652113 11.00000 0.02430 0.01532 = 0.01681 -0.00028 0.00615 -0.00531 CL3 4 0.375206 0.614523 0.725534 11.00000 0.02633 0.02181 = 0.01450 0.00535 -0.00396 0.00477 CL4 4 0.078732 0.610830 0.477244 11.00000 0.02330 0.02519 = 0.01238 -0.00563 -0.00227 -0.00555 CL5 4 0.378806 0.521332 0.554233 11.00000 0.02327 0.01536 = 0.02095 -0.00296 0.00516 0.00492 CL6 4 0.382136 0.750000 0.448244 10.50000 0.02232 0.02246 = 0.01126 0.00000 0.00772 0.00000 CL7 4 0.568784 0.750000 0.601061 10.50000 0.01071 0.02563 = 0.03119 0.00000 0.00026 0.00000 C9 1 0.164149 0.750000 0.667778 10.50000 0.01441 0.01322 = 0.00845 0.00000 0.00111 0.00000 AFIX 153 H9 2 0.115786 0.750000 0.716707 10.50000 -1.20000 AFIX 0 B1 3 0.066969 0.750000 0.599966 10.50000 0.01407 0.01684 = 0.00869 0.00000 0.00167 0.00000 B2 3 0.158086 0.639090 0.622469 11.00000 0.01495 0.01367 = 0.00892 -0.00012 0.00088 0.00103 B3 3 0.305713 0.681533 0.659441 11.00000 0.01477 0.01433 = 0.01046 0.00000 -0.00027 0.00049 B4 3 0.156482 0.681377 0.539808 11.00000 0.01430 0.01559 = 0.00987 -0.00088 0.00240 0.00041 B5 3 0.304656 0.638593 0.577019 11.00000 0.01458 0.01371 = 0.01094 0.00009 0.00183 -0.00115 B6 3 0.304368 0.750000 0.525933 10.50000 0.01346 0.01525 = 0.01087 0.00000 0.00363 0.00000 B7 3 0.395886 0.750000 0.599619 10.50000 0.01422 0.01376 = 0.01394 0.00000 -0.00003 0.00000 HKLF 4 REM rudi001 in Pnma #62 REM wR2 = 0.1157, GooF = S = 1.201, Restrained GooF = 1.173 for all data REM R1 = 0.0417 for 2843 Fo > 4sig(Fo) and 0.0429 for all 2943 data REM 236 parameters refined using 148 restraints END WGHT 0.0429 8.8906 REM Highest difference peak 2.285, deepest hole -0.445, 1-sigma level 0.108 Q1 1 0.5765 0.7500 0.1841 10.50000 0.05 2.28 Q2 1 0.5440 0.6798 0.3039 11.00000 0.05 1.13 Q3 1 0.5656 0.7066 0.2549 11.00000 0.05 0.65 Q4 1 0.5292 0.7500 0.2337 10.50000 0.05 0.59 Q5 1 0.3487 0.7500 0.5606 10.50000 0.05 0.37 REM The information below was added by Olex2. REM REM R1 = 0.0417 for 2843 Fo > 4sig(Fo) and 0.0429 for all 37286 data REM 236 parameters refined using n/a restraints REM Highest difference peak 2.28, deepest hole -0.44 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0429 REM R1_gt = 0.0417 REM wR_ref = 0.1157 REM GOOF = 1.201 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 37286 REM Reflections_gt = 2843 REM Parameters = 236 REM Hole = -0.44 REM Peak = 2.28 REM Flack = n/a