TITL 03SRC0306 - Ni2L5 in P-1 CELL 0.71069 8.2431 17.0179 19.4384 74.385 83.143 82.030 ZERR 4.00 0.0005 0.0011 0.0012 0.002 0.003 0.000 LATT 1 SFAC C H N O S NI UNIT 84 124 16 26 8 4 MERG 2 SHEL 7 0.84 EQIV $1[ x-1, y, z ] EQIV $2 [ -x+1, -y+1, -z+1 ] EQIV $3 [ x+1, y, z+1 ] EQIV $4 [ x+1, y-1, z ] EQIV $5 [ x+1, y-1, z+1 ] EQIV $6 [ x, y+1, z-1 ] EQIV $7 [ -x+1, -y, -z ] EQIV $8 [ x, y, z+1 ] FMAP 2 PLAN 25 SIZE 0.04 0.04 0.15 ACTA BOND $H LIST 1 L.S. 20 TEMP -153.00 WGHT 0.111900 8.935200 FVAR 0.22302 MOLE 1 O1W 4 0.046797 0.525430 0.346796 11.00000 0.09583 0.06811 = 0.06274 -0.02799 -0.00523 0.00484 MOLE 2 O2W 4 0.889370 0.328775 0.759070 11.00000 0.09173 0.09832 = 0.07596 -0.03548 0.00589 -0.00944 MOLE 3 O3W 4 0.330536 0.410865 0.355346 11.00000 0.08293 0.09002 = 0.07808 -0.02221 -0.01097 -0.00078 MOLE 4 O4W 4 0.846315 0.399944 0.373683 11.00000 0.09240 0.07924 = 0.10954 -0.01074 -0.00452 -0.02024 MOLE 5 O5W 4 0.874408 0.711823 0.604934 11.00000 0.10596 0.06576 = 0.11717 -0.01331 0.00908 -0.01611 MOLE 6 O6W 4 0.675297 0.307074 0.661436 11.00000 0.11336 0.08787 = 0.11430 -0.03236 0.00205 -0.00717 MOLE 7 O7W 4 0.667014 0.564967 0.513196 11.00000 0.11771 0.10907 = 0.08902 -0.02066 -0.01055 -0.00617 MOLE 8 O8W 4 0.330864 0.599775 0.484906 11.00000 0.14579 0.09527 = 0.10707 -0.04294 -0.00391 -0.01813 MOLE 9 O9W 4 0.382521 0.573557 0.732303 11.00000 0.09483 0.15217 = 0.07418 -0.04167 -0.00402 -0.01987 MOLE 10 NI1 6 0.762332 0.012161 0.505960 11.00000 0.02924 0.02628 = 0.01908 -0.00444 -0.00150 -0.00507 S1 5 0.870383 -0.091790 0.465017 11.00000 0.03256 0.02918 = 0.02324 -0.00658 -0.00477 -0.00074 S2 5 0.775599 -0.076966 0.608414 11.00000 0.03706 0.02854 = 0.02056 -0.00396 -0.00276 -0.00874 N1 3 0.759668 0.085570 0.412633 11.00000 0.02711 0.02879 = 0.02223 -0.00186 -0.00179 -0.00350 N2 3 0.663885 0.098394 0.548780 11.00000 0.02559 0.03407 = 0.03011 -0.01010 0.00284 -0.00554 N3 3 0.867377 -0.299975 0.381063 11.00000 0.08635 0.04133 = 0.05002 -0.01051 -0.01941 0.01011 N4 3 1.023868 -0.208795 0.791724 11.00000 0.03685 0.03748 = 0.02750 -0.00468 -0.00132 -0.00592 O1 4 0.949951 -0.369337 0.429164 11.00000 0.09378 0.03855 = 0.06058 -0.01298 -0.02170 0.01508 AFIX 147 H1 2 0.934461 -0.412721 0.419349 11.00000 -1.50000 AFIX 0 O2 4 1.039482 -0.292013 0.790799 11.00000 0.04301 0.03648 = 0.03577 -0.00245 -0.01156 -0.00164 AFIX 147 H2 2 1.096312 -0.320222 0.823826 11.00000 -1.50000 AFIX 0 C1 1 0.548198 0.159738 0.503597 11.00000 0.02931 0.03337 = 0.03368 -0.00973 -0.00190 0.00232 AFIX 23 H1A 2 0.479744 0.192911 0.533312 11.00000 -1.20000 H1B 2 0.474138 0.130890 0.484803 11.00000 -1.20000 AFIX 0 C2 1 0.639167 0.216264 0.441222 11.00000 0.04503 0.02913 = 0.03077 -0.00763 -0.00346 -0.00792 AFIX 23 H2A 2 0.676440 0.260156 0.458124 11.00000 -1.20000 H2B 2 0.562926 0.242585 0.403813 11.00000 -1.20000 AFIX 0 C3 1 0.787502 0.170142 0.408681 11.00000 0.03317 0.02510 = 0.02977 -0.00373 -0.00087 -0.00673 AFIX 23 H3A 2 0.811289 0.199717 0.357892 11.00000 -1.20000 H3B 2 0.884712 0.169044 0.434454 11.00000 -1.20000 AFIX 0 C4 1 0.736647 0.069560 0.354033 11.00000 0.03036 0.02833 = 0.02330 -0.00153 -0.00174 -0.00372 AFIX 43 H4 2 0.729470 0.115391 0.313395 11.00000 -1.20000 AFIX 0 C5 1 0.720113 -0.008573 0.341272 11.00000 0.02512 0.02863 = 0.02324 -0.00552 -0.00140 -0.00268 C6 1 0.649484 -0.006631 0.278745 11.00000 0.03284 0.03042 = 0.01976 -0.00102 -0.00199 -0.00219 AFIX 43 H6 2 0.605135 0.044682 0.250245 11.00000 -1.20000 AFIX 0 C7 1 0.642181 -0.077406 0.257032 11.00000 0.03178 0.03850 = 0.02577 -0.01394 0.00164 -0.00616 C8 1 0.713634 -0.150232 0.297605 11.00000 0.03811 0.03162 = 0.03243 -0.01172 -0.00484 -0.00147 AFIX 43 H8 2 0.713635 -0.198774 0.282336 11.00000 -1.20000 AFIX 0 C9 1 0.786420 -0.155926 0.360480 11.00000 0.03829 0.03124 = 0.02701 -0.00961 -0.00255 -0.00223 C10 1 0.786927 -0.084238 0.384703 11.00000 0.02769 0.03220 = 0.02316 -0.00668 -0.00053 -0.00366 C11 1 0.562400 -0.073224 0.190102 11.00000 0.04483 0.03927 = 0.02994 -0.01496 -0.00555 -0.00675 AFIX 137 H11A 2 0.643740 -0.062469 0.148557 11.00000 -1.50000 H11B 2 0.471522 -0.028913 0.183676 11.00000 -1.50000 H11C 2 0.520062 -0.125572 0.194554 11.00000 -1.50000 AFIX 0 C12 1 0.864951 -0.235531 0.401327 11.00000 0.06115 0.03688 = 0.03398 -0.01479 -0.01220 0.00614 AFIX 43 H12 2 0.914515 -0.238077 0.443672 11.00000 -1.20000 AFIX 0 C13 1 0.685481 0.110193 0.609255 11.00000 0.03420 0.02792 = 0.02723 -0.01166 0.00318 -0.00211 AFIX 43 H13 2 0.633595 0.160167 0.618569 11.00000 -1.20000 AFIX 0 C14 1 0.779366 0.056378 0.664673 11.00000 0.03474 0.03605 = 0.02372 -0.00893 0.00459 -0.00988 C15 1 0.822291 0.091467 0.716628 11.00000 0.03602 0.04152 = 0.03050 -0.01655 0.00229 -0.00582 AFIX 43 H15 2 0.795664 0.148825 0.711148 11.00000 -1.20000 AFIX 0 C16 1 0.902112 0.045281 0.775569 11.00000 0.04005 0.04729 = 0.02293 -0.01161 0.00217 -0.01167 C17 1 0.935510 -0.038634 0.783427 11.00000 0.03599 0.04591 = 0.02219 -0.00767 -0.00206 -0.00968 AFIX 43 H17 2 0.988110 -0.071274 0.824183 11.00000 -1.20000 AFIX 0 C18 1 0.894897 -0.076946 0.733847 11.00000 0.02928 0.03954 = 0.02518 -0.00799 0.00039 -0.00946 C19 1 0.818538 -0.028801 0.672129 11.00000 0.02683 0.04050 = 0.02353 -0.00777 0.00448 -0.00983 C20 1 0.946023 0.086059 0.830085 11.00000 0.05073 0.06380 = 0.03304 -0.02403 0.00068 -0.01487 AFIX 137 H20A 2 0.996446 0.136090 0.805160 11.00000 -1.50000 H20B 2 1.023808 0.048280 0.861259 11.00000 -1.50000 H20C 2 0.846235 0.100199 0.859119 11.00000 -1.50000 AFIX 0 C21 1 0.931890 -0.165788 0.744630 11.00000 0.03533 0.04302 = 0.01866 -0.00423 -0.00289 -0.01044 AFIX 43 H21 2 0.885475 -0.191948 0.715408 11.00000 -1.20000 AFIX 0 NI1' 6 0.264884 0.506630 0.005304 11.00000 0.02735 0.02092 = 0.02136 -0.00534 -0.00289 -0.00258 S1' 5 0.275105 0.611782 -0.086134 11.00000 0.03627 0.02304 = 0.02263 -0.00453 -0.00551 -0.00556 S2' 5 0.365309 0.439451 -0.073489 11.00000 0.03540 0.02417 = 0.02612 -0.00684 0.00358 -0.00440 N1' 3 0.166093 0.571978 0.068124 11.00000 0.02770 0.02417 = 0.02732 -0.00899 -0.00120 0.00052 N2' 3 0.266131 0.410294 0.082453 11.00000 0.02611 0.02244 = 0.02495 -0.00569 -0.00461 -0.00024 N3' 3 0.525926 0.805198 -0.225828 11.00000 0.03562 0.02952 = 0.02700 -0.00318 -0.00517 -0.00272 N4' 3 0.261407 0.322265 -0.228940 11.00000 0.14134 0.04710 = 0.02780 -0.01323 -0.00103 -0.00636 O1' 4 0.545330 0.789581 -0.294227 11.00000 0.04505 0.03852 = 0.02757 -0.00653 0.00161 -0.01078 AFIX 147 H1' 2 0.610707 0.820396 -0.321392 11.00000 -1.50000 AFIX 0 O2' 4 0.334180 0.358444 -0.297455 11.00000 0.13663 0.06347 = 0.04760 -0.01727 0.00593 -0.01075 AFIX 147 H2' 2 0.312127 0.334314 -0.327054 11.00000 -1.50000 AFIX 0 C1' 1 0.298075 0.421631 0.152722 11.00000 0.03643 0.02821 = 0.02387 -0.00988 -0.00852 -0.00254 AFIX 23 H1'1 2 0.394460 0.452536 0.146257 11.00000 -1.20000 H1'2 2 0.323700 0.367323 0.186376 11.00000 -1.20000 AFIX 0 C2' 1 0.148821 0.468158 0.184179 11.00000 0.04650 0.03414 = 0.02266 -0.00902 0.00016 -0.01038 AFIX 23 H2'1 2 0.074823 0.428367 0.213573 11.00000 -1.20000 H2'2 2 0.185701 0.497478 0.216097 11.00000 -1.20000 AFIX 0 C3' 1 0.054900 0.529015 0.127332 11.00000 0.02790 0.03006 = 0.03326 -0.01048 0.00333 -0.00504 AFIX 23 H3'1 2 -0.017983 0.500039 0.108046 11.00000 -1.20000 H3'2 2 -0.015101 0.569807 0.148978 11.00000 -1.20000 AFIX 0 C4' 1 0.184784 0.645956 0.066680 11.00000 0.02897 0.02958 = 0.02729 -0.01011 -0.00410 -0.00030 AFIX 43 H4' 2 0.132139 0.665445 0.106085 11.00000 -1.20000 AFIX 0 C5' 1 0.276077 0.703463 0.012507 11.00000 0.02937 0.02355 = 0.03055 -0.00582 -0.00542 -0.00076 C6' 1 0.314800 0.771888 0.031569 11.00000 0.03925 0.03198 = 0.02653 -0.01245 -0.00524 -0.00100 AFIX 43 H6' 2 0.287736 0.775815 0.079513 11.00000 -1.20000 AFIX 0 C7' 1 0.391479 0.834207 -0.017314 11.00000 0.03118 0.02374 = 0.03637 -0.01107 -0.00715 -0.00231 C8' 1 0.425255 0.827571 -0.087129 11.00000 0.03088 0.02002 = 0.03364 -0.00072 -0.00622 -0.00190 AFIX 43 H8' 2 0.476267 0.870136 -0.121363 11.00000 -1.20000 AFIX 0 C9' 1 0.388277 0.761811 -0.109578 11.00000 0.02717 0.02132 = 0.03153 -0.00656 -0.00695 0.00061 C10' 1 0.314397 0.696836 -0.058745 11.00000 0.02378 0.02576 = 0.02517 -0.00603 -0.00471 0.00089 C11' 1 0.433862 0.907256 0.004377 11.00000 0.04606 0.03082 = 0.04029 -0.01267 -0.00604 -0.00378 AFIX 33 H11D 2 0.335838 0.947026 0.004692 11.00000 -1.50000 H11E 2 0.520252 0.933101 -0.029906 11.00000 -1.50000 H11F 2 0.472986 0.889021 0.052415 11.00000 -1.50000 AFIX 0 C12' 1 0.426685 0.758410 -0.183850 11.00000 0.03373 0.02259 = 0.02891 -0.00516 -0.00627 -0.00346 AFIX 43 H12' 2 0.377652 0.721112 -0.201365 11.00000 -1.20000 AFIX 0 C13' 1 0.246405 0.336728 0.081963 11.00000 0.02833 0.02569 = 0.02255 -0.00350 -0.00147 -0.00164 AFIX 43 H13' 2 0.243531 0.297542 0.127210 11.00000 -1.20000 AFIX 0 C14' 1 0.227987 0.306373 0.020485 11.00000 0.02634 0.02774 = 0.02700 -0.00980 -0.00723 0.00251 C15' 1 0.163555 0.231121 0.036225 11.00000 0.03018 0.02537 = 0.02742 -0.00576 -0.00201 -0.00529 AFIX 43 H15' 2 0.128935 0.205764 0.084567 11.00000 -1.20000 AFIX 0 C16' 1 0.148644 0.192249 -0.016892 11.00000 0.03852 0.02712 = 0.03394 -0.01110 -0.00801 -0.00135 C17' 1 0.207057 0.229477 -0.085746 11.00000 0.05203 0.02768 = 0.03161 -0.01590 -0.00748 0.00045 AFIX 43 H17' 2 0.200737 0.203421 -0.122712 11.00000 -1.20000 AFIX 0 C18' 1 0.275378 0.304086 -0.103637 11.00000 0.05153 0.02849 = 0.02514 -0.00796 -0.00351 0.00055 C19' 1 0.284914 0.344760 -0.050195 11.00000 0.03069 0.02727 = 0.02817 -0.00855 -0.00770 0.00095 C20' 1 0.079747 0.111687 0.000790 11.00000 0.05197 0.03287 = 0.04473 -0.01635 -0.01223 -0.00567 AFIX 33 H20D 2 -0.038698 0.121252 -0.004378 11.00000 -1.50000 H20E 2 0.099008 0.081731 0.050275 11.00000 -1.50000 H20F 2 0.133776 0.079279 -0.031939 11.00000 -1.50000 AFIX 0 C21' 1 0.330360 0.340091 -0.178525 11.00000 0.07379 0.03550 = 0.03574 -0.01551 0.00159 -0.00478 AFIX 43 H21' 2 0.414365 0.375681 -0.190367 11.00000 -1.20000 HKLF 4 REM 03SRC0306 - Ni2L5 in P-1 REM R1 = 0.0662 for 6418 Fo > 4sig(Fo) and 0.1022 for all 9082 data REM 628 parameters refined using 0 restraints END WGHT 0.0920 7.0883 REM Highest difference peak 1.224, deepest hole -0.692, 1-sigma level 0.107 Q1 1 0.4147 0.3065 -0.2220 11.00000 0.05 1.22 Q2 1 0.5091 0.3102 0.5987 11.00000 0.05 1.12 Q3 1 0.4200 0.5614 0.5674 11.00000 0.05 1.04 Q4 1 0.3713 0.5933 0.5527 11.00000 0.05 1.03 Q5 1 1.1252 -0.4232 0.4387 11.00000 0.05 0.78 Q6 1 0.4801 0.3612 -0.2876 11.00000 0.05 0.76 Q7 1 0.5326 0.3340 -0.2742 11.00000 0.05 0.73 Q8 1 0.6963 0.5968 0.5642 11.00000 0.05 0.66 Q9 1 0.4493 0.3320 -0.1652 11.00000 0.05 0.59 Q10 1 0.1796 0.5484 0.5480 11.00000 0.05 0.55 Q11 1 0.3879 0.5471 0.6625 11.00000 0.05 0.54 Q12 1 0.3171 0.6653 0.4341 11.00000 0.05 0.48 Q13 1 0.3711 0.4949 0.3291 11.00000 0.05 0.44 Q14 1 0.9664 0.2735 0.7847 11.00000 0.05 0.43 Q15 1 0.0960 0.3098 -0.2263 11.00000 0.05 0.42 Q16 1 1.0710 -0.3377 0.3960 11.00000 0.05 0.42 Q17 1 0.9384 0.3594 0.3523 11.00000 0.05 0.41 Q18 1 0.2945 0.5903 0.6916 11.00000 0.05 0.41 Q19 1 0.9054 -0.4806 0.4846 11.00000 0.05 0.41 Q20 1 1.0222 0.3013 0.7781 11.00000 0.05 0.41 Q21 1 -0.1251 0.5279 0.3350 11.00000 0.05 0.41 Q22 1 0.7116 0.4201 0.6830 11.00000 0.05 0.41 Q23 1 0.3634 0.9136 0.0610 11.00000 0.05 0.40 Q24 1 0.9481 0.3661 0.4303 11.00000 0.05 0.40 Q25 1 0.1962 0.5988 0.5141 11.00000 0.05 0.38