TITL rudi004_a.res in P-1 REM Old TITL rudi004 in P-1 REM SHELXT solution in P-1: R1 0.106, Rweak 0.006, Alpha 0.029 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C50 B2 Cl22 Ni CELL 1.54178 11.9319 13.0302 19.2173 93.964 98.56 97.14 ZERR 2 0.0004 0.0004 0.0006 0.002 0.001 0.001 LATT 1 SFAC C H B Cl Ni UNIT 60 68 44 44 2 DFIX 1.51 C30 C29 C30A C29A DANG 2.52 C30 C28 C30 C24 C30A C28A C30A C24A DFIX 1.39 C29 C28 C29 C24 C27 C26 C29A C28A C29A C24A C27A C26A DANG 2.42 C29 C27 C29A C27A DANG 2.41 C29 C25 C29A C25A DFIX 1.38 C28 C27 C26 C25 C25 C24 C28A C27A C26A C25A C25A C24A DANG 2.39 C28 C26 C28A C26A DANG 2.4 C27 C25 C26 C24 C27A C25A C26A C24A SADI C29 C28 C28 C27 C27 C26 C26 C25 C25 C24 C24 C29 C29A C28A C28A C27A = C27A C26A C26A C25A C25A C24A C24A C29A SADI 0.04 C29 C25 C29 C27 C24 C26 C28 C24 C27 C25 C28 C26 C29A C25A C29A = C27A C24A C26A C28A C24A C27A C25A C28A C26A SADI 0.04 C30 C24 C30 C28 C30A C24A C30A C28A FLAT 0.05 C24 > C30 SIMU 0.002 0.004 2 C24 > C30A RIGU C24 > C30A FLAT 0.05 C24A > C30A L.S. 20 PLAN 5 SIZE 0.146 0.233 0.276 TEMP -173.15 CONF BOND list 4 fmap 2 MORE -1 BOND $H ACTA OMIT -4 1 1 OMIT -2 -3 3 OMIT 1 13 7 OMIT 2 -14 8 OMIT 2 2 1 OMIT 13 2 3 WGHT 0.0595 4.3069 FVAR 0.30434 0.79536 REM REM REM Ni1 5 0.755889 0.380254 0.752732 11.00000 0.01170 0.01167 = 0.01518 0.00187 0.00296 0.00318 C1 1 0.578879 0.428388 0.744336 11.00000 0.01094 0.01391 = 0.01414 0.00209 0.00086 0.00456 AFIX 43 H1 2 0.509571 0.393173 0.717783 11.00000 -1.20000 AFIX 0 C2 1 0.646349 0.501314 0.712708 11.00000 0.01660 0.01324 = 0.01443 0.00472 0.00246 0.00547 AFIX 43 H2 2 0.622396 0.515355 0.665336 11.00000 -1.20000 AFIX 0 C3 1 0.749618 0.553903 0.750928 11.00000 0.01206 0.01074 = 0.02098 0.00277 0.00409 0.00257 AFIX 43 H3 2 0.795452 0.603890 0.729791 11.00000 -1.20000 AFIX 0 C4 1 0.784224 0.531538 0.820913 11.00000 0.01027 0.01474 = 0.01853 -0.00051 -0.00017 0.00215 AFIX 43 H4 2 0.854018 0.566449 0.847054 11.00000 -1.20000 AFIX 0 C5 1 0.716439 0.458139 0.852287 11.00000 0.01416 0.01577 = 0.01253 0.00013 -0.00009 0.00639 AFIX 43 H5 2 0.741358 0.443263 0.899351 11.00000 -1.20000 AFIX 0 C6 1 0.611187 0.405755 0.814789 11.00000 0.01099 0.01351 = 0.01438 0.00236 0.00322 0.00513 C7 1 0.536718 0.329453 0.848014 11.00000 0.01517 0.01964 = 0.01811 0.00879 0.00029 0.00124 AFIX 137 H7a 2 0.489604 0.280018 0.811184 11.00000 -1.50000 H7b 2 0.487040 0.366257 0.874187 11.00000 -1.50000 H7c 2 0.584560 0.291929 0.880510 11.00000 -1.50000 AFIX 0 C8 1 0.721559 0.219331 0.696017 11.00000 0.01509 0.01216 = 0.02441 -0.00104 0.00688 0.00028 AFIX 43 H8 2 0.649021 0.181141 0.677184 11.00000 -1.20000 AFIX 0 C9 1 0.768076 0.212226 0.766850 11.00000 0.02357 0.01329 = 0.02402 0.00646 0.00860 0.00673 AFIX 43 H9 2 0.727498 0.168786 0.795114 11.00000 -1.20000 AFIX 0 C10 1 0.874577 0.269306 0.795953 11.00000 0.02232 0.01809 = 0.02329 0.00372 0.00298 0.01033 AFIX 43 H10 2 0.907018 0.263621 0.843532 11.00000 -1.20000 AFIX 0 C11 1 0.932379 0.334673 0.754045 11.00000 0.01225 0.01757 = 0.02793 -0.00365 0.00078 0.00514 AFIX 43 H11 2 1.003543 0.374715 0.773633 11.00000 -1.20000 AFIX 0 C12 1 0.885720 0.341274 0.683369 11.00000 0.01265 0.01399 = 0.02459 0.00017 0.00806 0.00322 AFIX 43 H12 2 0.925696 0.386462 0.655838 11.00000 -1.20000 AFIX 0 C13 1 0.780459 0.282194 0.652075 11.00000 0.01584 0.00856 = 0.02248 -0.00131 0.00624 0.00392 C14 1 0.734131 0.285337 0.575860 11.00000 0.02102 0.01394 = 0.02226 0.00180 0.00604 0.00134 AFIX 137 H14a 2 0.661468 0.313916 0.571574 11.00000 -1.50000 H14b 2 0.721519 0.214855 0.552199 11.00000 -1.50000 H14c 2 0.788971 0.329305 0.553739 11.00000 -1.50000 AFIX 0 Cl1 4 0.493250 0.820865 0.986566 11.00000 0.01299 0.02412 = 0.01863 -0.00335 -0.00442 0.00261 Cl2 4 0.266374 0.962263 0.921290 11.00000 0.02099 0.01366 = 0.01954 -0.00142 0.00077 0.00503 Cl3 4 0.178719 0.876069 0.737763 11.00000 0.02144 0.01645 = 0.01605 0.00712 -0.00019 0.00198 Cl4 4 0.343236 0.678631 0.691398 11.00000 0.02194 0.02554 = 0.01563 -0.00114 0.00860 0.00065 Cl5 4 0.539514 0.647324 0.846355 11.00000 0.01060 0.02683 = 0.03108 -0.00520 0.00339 0.00671 Cl6 4 0.201150 0.743904 1.028220 11.00000 0.01925 0.02677 = 0.01054 0.00353 0.00237 0.00991 Cl7 4 -0.002323 0.775041 0.868779 11.00000 0.01016 0.02043 = 0.01814 0.00434 0.00130 0.00759 Cl8 4 0.046640 0.595842 0.725545 11.00000 0.01372 0.01479 = 0.01280 0.00215 -0.00324 0.00061 Cl9 4 0.278548 0.452724 0.792516 11.00000 0.02192 0.01318 = 0.02188 -0.00172 -0.00026 0.00719 Cl10 4 0.374643 0.541824 0.979337 11.00000 0.02072 0.02402 = 0.01866 0.00637 -0.00322 0.01336 Cl11 4 0.070929 0.517001 0.907694 11.00000 0.01420 0.01791 = 0.01902 0.00954 0.00121 0.00113 C15 1 0.357174 0.791431 0.837880 11.00000 0.01094 0.01482 = 0.01363 -0.00016 0.00165 0.00266 AFIX 153 H15 2 0.421624 0.852700 0.823029 11.00000 -1.20000 AFIX 0 B1 3 0.376001 0.759995 0.923851 11.00000 0.01051 0.01665 = 0.01580 0.00044 0.00185 0.00603 B2 3 0.263359 0.830667 0.890589 11.00000 0.01147 0.01495 = 0.01270 0.00019 0.00229 0.00502 B3 3 0.216743 0.787187 0.798553 11.00000 0.01242 0.01341 = 0.01154 0.00145 0.00213 0.00187 B4 3 0.301057 0.688748 0.775691 11.00000 0.01122 0.01467 = 0.01420 -0.00092 0.00247 0.00228 B5 3 0.398942 0.672558 0.852923 11.00000 0.00989 0.01728 = 0.01887 -0.00167 0.00145 0.00414 B6 3 0.235479 0.724494 0.941269 11.00000 0.00986 0.01553 = 0.01194 0.00270 -0.00073 0.00564 B7 3 0.136260 0.740841 0.863988 11.00000 0.00899 0.01252 = 0.01000 0.00263 0.00010 0.00270 B8 3 0.160035 0.652645 0.793346 11.00000 0.00947 0.01259 = 0.01298 0.00350 0.00077 0.00282 B9 3 0.273394 0.581887 0.826633 11.00000 0.01094 0.01292 = 0.01366 0.00137 -0.00141 0.00393 B10 3 0.319930 0.626099 0.918333 11.00000 0.00953 0.01576 = 0.01343 0.00066 0.00056 0.00526 B11 3 0.171512 0.614436 0.881498 11.00000 0.01171 0.01451 = 0.01050 0.00503 -0.00099 0.00399 Cl12 4 0.271560 0.005818 0.398524 11.00000 0.01739 0.01223 = 0.02219 0.00042 0.00680 0.00319 Cl13 4 0.198789 -0.022424 0.571007 11.00000 0.01816 0.01197 = 0.02103 0.00884 0.00145 0.00155 Cl14 4 -0.003360 0.147968 0.598553 11.00000 0.01539 0.01572 = 0.01709 0.00405 0.00725 -0.00039 Cl15 4 -0.056109 0.285906 0.443588 11.00000 0.01170 0.01763 = 0.02012 0.00602 0.00061 0.00469 Cl16 4 0.117671 0.194461 0.320023 11.00000 0.01901 0.01851 = 0.01151 0.00260 -0.00106 0.00272 Cl17 4 0.421581 0.275615 0.396427 11.00000 0.01583 0.01903 = 0.02275 0.00472 0.00969 -0.00013 Cl18 4 0.472036 0.128664 0.554858 11.00000 0.01077 0.02238 = 0.02994 0.00736 -0.00327 0.00421 Cl19 4 0.300040 0.227103 0.682263 11.00000 0.02451 0.02087 = 0.01148 0.00451 -0.00324 -0.00070 Cl20 4 0.138025 0.422809 0.600911 11.00000 0.02259 0.01281 = 0.01762 -0.00150 0.00699 0.00104 Cl21 4 0.210491 0.450935 0.425751 11.00000 0.02249 0.01075 = 0.01764 0.00698 0.00504 0.00165 Cl22 4 0.432462 0.411065 0.569638 11.00000 0.01631 0.01673 = 0.02042 0.00189 -0.00229 -0.00715 C16 1 0.111732 0.129268 0.468530 11.00000 0.00867 0.00946 = 0.01145 0.00287 -0.00021 0.00095 AFIX 153 H16 2 0.040050 0.066835 0.445438 11.00000 -1.20000 AFIX 0 B12 3 0.246555 0.114884 0.451076 11.00000 0.00791 0.01277 = 0.01503 0.00368 0.00126 0.00170 B13 3 0.209437 0.100429 0.537380 11.00000 0.00732 0.01428 = 0.01597 0.00505 0.00196 -0.00100 B14 3 0.108474 0.187543 0.550970 11.00000 0.01271 0.00976 = 0.01128 0.00326 0.00011 0.00135 B15 3 0.081086 0.255009 0.473592 11.00000 0.01180 0.00858 = 0.01195 0.00230 0.00155 0.00084 B16 3 0.167794 0.209998 0.411698 11.00000 0.01132 0.01212 = 0.01413 0.00327 0.00231 0.00081 B17 3 0.314557 0.244348 0.449700 11.00000 0.01095 0.01199 = 0.01337 0.00331 0.00194 0.00163 B18 3 0.340309 0.175852 0.527255 11.00000 0.01152 0.01381 = 0.01586 0.00711 0.00035 -0.00078 B19 3 0.254982 0.221307 0.589532 11.00000 0.01342 0.01357 = 0.01190 0.00395 0.00057 0.00002 B20 3 0.174833 0.316841 0.550058 11.00000 0.01412 0.01101 = 0.01017 0.00371 0.00014 -0.00060 B21 3 0.211647 0.329819 0.463497 11.00000 0.01064 0.01043 = 0.01156 0.00243 0.00234 0.00058 B22 3 0.319187 0.310043 0.535132 11.00000 0.01040 0.01089 = 0.01375 0.00270 -0.00061 -0.00225 C17 1 0.582943 1.012196 0.868040 11.00000 0.03887 0.02432 = 0.02668 -0.00086 0.01045 -0.01037 AFIX 43 H17 2 0.600709 1.033316 0.917182 11.00000 -1.20000 AFIX 0 C18 1 0.496305 1.051836 0.826136 11.00000 0.03913 0.01580 = 0.05198 0.00579 0.02432 0.00107 AFIX 43 H18 2 0.454504 1.099640 0.847165 11.00000 -1.20000 AFIX 0 C19 1 0.469859 1.023297 0.754896 11.00000 0.03247 0.02765 = 0.05046 0.02007 0.00808 -0.00025 AFIX 43 H19 2 0.410541 1.051226 0.726790 11.00000 -1.20000 AFIX 0 C20 1 0.529801 0.954331 0.724942 11.00000 0.04116 0.03305 = 0.02866 0.00556 0.01038 -0.00531 AFIX 43 H20 2 0.511457 0.934409 0.675657 11.00000 -1.20000 AFIX 0 C21 1 0.615919 0.913129 0.764369 11.00000 0.03345 0.02594 = 0.04477 0.00045 0.02295 0.00032 AFIX 43 H21 2 0.656866 0.865611 0.742302 11.00000 -1.20000 AFIX 0 C22 1 0.643675 0.941257 0.837591 11.00000 0.01835 0.02922 = 0.04832 0.01146 0.00526 -0.00478 C23 1 0.732396 0.893482 0.883219 11.00000 0.02585 0.04895 = 0.07453 0.02071 -0.00708 -0.00363 AFIX 137 H23a 2 0.759763 0.938652 0.926913 11.00000 -1.50000 H23b 2 0.796630 0.885092 0.857909 11.00000 -1.50000 H23c 2 0.698888 0.825418 0.894711 11.00000 -1.50000 AFIX 0 PART 1 C24 1 0.947313 0.856338 0.060725 21.00000 0.04451 0.03056 = 0.04638 0.01279 0.01756 0.02113 AFIX 43 H24 2 0.961767 0.851685 0.013391 21.00000 -1.20000 AFIX 0 C25 1 1.012840 0.928614 0.109240 21.00000 0.04665 0.03254 = 0.04912 0.01173 0.01697 0.01993 AFIX 43 H25 2 1.073001 0.973743 0.095580 21.00000 -1.20000 AFIX 0 C26 1 0.992722 0.937137 0.178550 21.00000 0.04923 0.03339 = 0.04941 0.01122 0.01483 0.02133 AFIX 43 H26 2 1.040015 0.986876 0.212366 21.00000 -1.20000 AFIX 0 C27 1 0.905115 0.874108 0.197992 21.00000 0.05043 0.03326 = 0.04747 0.01531 0.01794 0.02128 AFIX 43 H27 2 0.888860 0.881784 0.244840 21.00000 -1.20000 AFIX 0 C28 1 0.841479 0.800690 0.150427 21.00000 0.04807 0.03110 = 0.04993 0.01809 0.01814 0.01814 AFIX 43 H28 2 0.782632 0.755237 0.165133 21.00000 -1.20000 AFIX 0 C29 1 0.859408 0.789212 0.079707 21.00000 0.04642 0.03030 = 0.05011 0.01386 0.01324 0.01897 C30 1 0.778409 0.713554 0.029821 21.00000 0.05173 0.02855 = 0.05549 0.00511 -0.00609 0.00380 AFIX 137 H30a 2 0.709401 0.744610 0.013888 21.00000 -1.50000 H30b 2 0.757708 0.651288 0.053469 21.00000 -1.50000 H30c 2 0.814378 0.694566 -0.010994 21.00000 -1.50000 AFIX 0 PART 2 C24A 1 0.845848 0.795930 0.081906 -21.00000 0.04670 0.03064 = 0.04926 0.01393 0.01515 0.01896 AFIX 43 H24A 2 0.789144 0.748337 0.052048 -21.00000 -1.20000 AFIX 0 C25A 1 0.942817 0.835121 0.058040 -21.00000 0.04581 0.03112 = 0.04797 0.01285 0.01626 0.02044 AFIX 43 H25A 2 0.954265 0.812646 0.011849 -21.00000 -1.20000 AFIX 0 C26A 1 1.023533 0.905693 0.098908 -21.00000 0.04683 0.03224 = 0.04835 0.01204 0.01689 0.02074 AFIX 43 H26A 2 1.091059 0.930190 0.081043 -21.00000 -1.20000 AFIX 0 C27A 1 1.009962 0.942519 0.165418 -21.00000 0.04846 0.03268 = 0.04848 0.01289 0.01693 0.02068 AFIX 43 H27A 2 1.062313 0.997426 0.191724 -21.00000 -1.20000 AFIX 0 C28A 1 0.916006 0.895940 0.192835 -21.00000 0.04941 0.03208 = 0.04850 0.01468 0.01726 0.02015 AFIX 43 H28A 2 0.910538 0.912101 0.241076 -21.00000 -1.20000 AFIX 0 C29A 1 0.830199 0.826337 0.150979 -21.00000 0.04793 0.03099 = 0.04902 0.01549 0.01747 0.01927 C30A 1 0.711057 0.779625 0.158586 -21.00000 0.04314 0.02686 = 0.04378 0.02056 0.01967 0.01866 AFIX 137 H30d 2 0.694739 0.709014 0.135074 -21.00000 -1.50000 H30e 2 0.655623 0.822151 0.136813 -21.00000 -1.50000 H30f 2 0.705345 0.777338 0.208817 -21.00000 -1.50000 AFIX 0 HKLF 4 END