TITL p21c in P2(1)/c CELL 0.71073 29.6827 10.1604 20.2114 90.000 91.337 90.000 ZERR 8.00 0.0006 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N P I UNIT 288 240 8 16 8 MERG 2 OMIT -3.00 55.00 shel 7 0.77 FMAP 2 PLAN 5 SIZE 0.05 0.10 0.18 ACTA BOND $H L.S. 9 TEMP -153.00 WGHT 0.000000 23.136602 FVAR 0.14822 I1 5 0.369635 -0.031826 0.279022 11.00000 0.01942 0.02321 = 0.02771 -0.00172 0.00625 -0.00042 I2 5 0.132635 0.797251 0.522407 11.00000 0.02414 0.02105 = 0.02784 0.00332 0.00618 -0.00082 MOLE 1 C1 1 0.449042 0.117244 -0.138461 11.00000 0.01611 0.02102 = 0.01285 -0.00142 0.00188 -0.00347 C2 1 0.482990 0.026489 -0.153166 11.00000 0.01575 0.03126 = 0.01904 -0.00422 -0.00066 -0.00146 AFIX 43 H2 2 0.479127 -0.064382 -0.143792 11.00000 -1.20000 AFIX 0 C3 1 0.522459 0.071235 -0.181699 11.00000 0.01925 0.04589 = 0.02389 -0.00066 0.00378 0.00027 AFIX 43 H3 2 0.545828 0.010848 -0.191410 11.00000 -1.20000 AFIX 0 C4 1 0.527583 0.202446 -0.195773 11.00000 0.02309 0.05073 = 0.02010 0.00961 0.00275 -0.00710 AFIX 43 H4 2 0.554296 0.232019 -0.216073 11.00000 -1.20000 AFIX 0 C5 1 0.494267 0.292171 -0.180723 11.00000 0.03405 0.03260 = 0.01912 0.00973 -0.00633 -0.00976 AFIX 43 H5 2 0.498538 0.383011 -0.189776 11.00000 -1.20000 AFIX 0 C6 1 0.454368 0.249578 -0.152255 11.00000 0.01829 0.02610 = 0.01707 0.00166 -0.00298 -0.00169 AFIX 43 H6 2 0.431222 0.310678 -0.142511 11.00000 -1.20000 AFIX 0 C7 1 0.405609 -0.090192 -0.066312 11.00000 0.01627 0.01583 = 0.01841 -0.00067 0.00057 0.00249 C8 1 0.438381 -0.086604 -0.015286 11.00000 0.01882 0.01998 = 0.02441 0.00029 -0.00305 0.00122 AFIX 43 H8 2 0.455048 -0.008212 -0.007136 11.00000 -1.20000 AFIX 0 C9 1 0.446524 -0.197309 0.023339 11.00000 0.02878 0.03052 = 0.02392 0.00062 -0.00871 0.00429 AFIX 43 H9 2 0.468734 -0.194585 0.057924 11.00000 -1.20000 AFIX 0 C10 1 0.422157 -0.312584 0.011473 11.00000 0.03663 0.02407 = 0.03513 0.01053 -0.00480 0.00314 AFIX 43 H10 2 0.427585 -0.388010 0.038268 11.00000 -1.20000 AFIX 0 C11 1 0.390054 -0.317307 -0.039310 11.00000 0.03884 0.02362 = 0.04681 0.00463 -0.01409 -0.00703 AFIX 43 H11 2 0.373587 -0.396086 -0.047384 11.00000 -1.20000 AFIX 0 C12 1 0.381849 -0.206741 -0.078599 11.00000 0.02712 0.02485 = 0.03006 0.00444 -0.01040 -0.00444 AFIX 43 H12 2 0.360085 -0.210612 -0.113762 11.00000 -1.20000 AFIX 0 C13 1 0.365004 0.022262 -0.188203 11.00000 0.01878 0.01878 = 0.01515 -0.00322 -0.00206 0.00015 C14 1 0.381402 -0.076170 -0.229287 11.00000 0.03688 0.02711 = 0.03144 -0.01438 -0.01961 0.01961 AFIX 43 H14 2 0.405908 -0.129771 -0.214715 11.00000 -1.20000 AFIX 0 C15 1 0.361796 -0.095518 -0.291505 11.00000 0.05121 0.03161 = 0.02998 -0.01555 -0.01646 0.01728 AFIX 43 H15 2 0.373279 -0.161512 -0.319825 11.00000 -1.20000 AFIX 0 C16 1 0.325574 -0.019137 -0.312550 11.00000 0.03463 0.02551 = 0.02264 -0.00043 -0.01318 0.00028 AFIX 43 H16 2 0.312089 -0.033203 -0.355052 11.00000 -1.20000 AFIX 0 C17 1 0.309098 0.077539 -0.271607 11.00000 0.02175 0.02406 = 0.02311 0.00605 -0.00643 0.00027 AFIX 43 H17 2 0.284207 0.129902 -0.285907 11.00000 -1.20000 AFIX 0 C18 1 0.328978 0.098321 -0.209298 11.00000 0.01909 0.02105 = 0.01943 0.00094 0.00215 0.00412 AFIX 43 H18 2 0.317665 0.165101 -0.181288 11.00000 -1.20000 AFIX 0 C21 1 0.318116 0.047379 0.027178 11.00000 0.02389 0.01622 = 0.01667 0.00087 0.00443 0.00041 C22 1 0.274226 0.024131 0.001514 11.00000 0.03798 0.02575 = 0.01739 0.00254 -0.00781 -0.00937 AFIX 43 H22 2 0.260184 0.086903 -0.027048 11.00000 -1.20000 AFIX 0 C23 1 0.251464 -0.090671 0.017986 11.00000 0.03804 0.02629 = 0.02518 -0.00038 -0.00468 -0.01114 AFIX 43 H23 2 0.221899 -0.106131 0.000704 11.00000 -1.20000 AFIX 0 C24 1 0.271769 -0.181690 0.059266 11.00000 0.04044 0.01740 = 0.02395 -0.00010 0.01029 -0.00587 AFIX 43 H24 2 0.256459 -0.260902 0.069617 11.00000 -1.20000 AFIX 0 C25 1 0.314013 -0.158540 0.085528 11.00000 0.03571 0.02629 = 0.04571 0.01828 0.00888 0.00445 AFIX 43 H25 2 0.327318 -0.220605 0.115212 11.00000 -1.20000 AFIX 0 C26 1 0.337608 -0.045500 0.069290 11.00000 0.02587 0.02881 = 0.03930 0.01057 0.00355 0.00081 AFIX 43 H26 2 0.367149 -0.031701 0.087037 11.00000 -1.20000 AFIX 0 C27 1 0.390025 0.236077 0.058784 11.00000 0.02374 0.01706 = 0.01330 0.00029 0.00076 0.00341 C28 1 0.430797 0.286567 0.037098 11.00000 0.02903 0.02626 = 0.02055 -0.00149 0.00255 -0.00518 AFIX 43 H28 2 0.436461 0.291857 -0.008893 11.00000 -1.20000 AFIX 0 C29 1 0.463231 0.329277 0.083371 11.00000 0.03038 0.03004 = 0.03177 -0.00442 -0.00477 -0.00664 AFIX 43 H29 2 0.490965 0.364299 0.068790 11.00000 -1.20000 AFIX 0 C30 1 0.455205 0.320874 0.150110 11.00000 0.03301 0.02999 = 0.02684 -0.00644 -0.01037 0.00113 AFIX 43 H30 2 0.477457 0.349795 0.181376 11.00000 -1.20000 AFIX 0 C31 1 0.415112 0.270789 0.171559 11.00000 0.03651 0.03575 = 0.01879 -0.00005 -0.00810 0.00529 AFIX 43 H31 2 0.409912 0.265399 0.217681 11.00000 -1.20000 AFIX 0 C32 1 0.382149 0.228019 0.126892 11.00000 0.02818 0.03867 = 0.01662 0.00301 0.00324 0.00156 AFIX 43 H32 2 0.354514 0.193610 0.142190 11.00000 -1.20000 AFIX 0 C33 1 0.307204 0.318196 -0.011123 11.00000 0.01695 0.01629 = 0.01526 -0.00257 -0.00194 -0.00222 C34 1 0.306516 0.396224 -0.067508 11.00000 0.02278 0.01468 = 0.02881 -0.00149 0.00428 0.00320 AFIX 43 H34 2 0.327744 0.381665 -0.101195 11.00000 -1.20000 AFIX 0 C35 1 0.274523 0.496093 -0.074491 11.00000 0.03225 0.01973 = 0.02685 0.00000 -0.00486 0.00521 AFIX 43 H35 2 0.274151 0.549939 -0.112926 11.00000 -1.20000 AFIX 0 C36 1 0.243368 0.517245 -0.025888 11.00000 0.02400 0.02216 = 0.04022 -0.00714 -0.00633 0.00636 AFIX 43 H36 2 0.221184 0.583947 -0.031560 11.00000 -1.20000 AFIX 0 C37 1 0.244397 0.441333 0.031168 11.00000 0.02246 0.03252 = 0.03050 -0.01123 0.00654 0.00173 AFIX 43 H37 2 0.223363 0.457611 0.064924 11.00000 -1.20000 AFIX 0 C38 1 0.276148 0.341355 0.039152 11.00000 0.02033 0.02253 = 0.02073 -0.00005 0.00192 -0.00071 AFIX 43 H38 2 0.276843 0.289235 0.078185 11.00000 -1.20000 AFIX 0 N1 3 0.369697 0.170036 -0.073092 11.00000 0.02372 0.02041 = 0.01132 0.00086 0.00367 0.00312 P1 4 0.394961 0.058499 -0.112032 11.00000 0.01487 0.01451 = 0.01339 -0.00078 -0.00038 0.00054 P2 4 0.348047 0.188389 -0.002635 11.00000 0.01839 0.01505 = 0.01344 0.00026 0.00192 0.00103 MOLE 2 C41 1 0.187301 0.262545 0.254640 11.00000 0.01100 0.01563 = 0.01713 0.00011 0.00272 -0.00045 C42 1 0.176205 0.229158 0.189196 11.00000 0.02034 0.02135 = 0.01921 -0.00198 -0.00042 0.00233 AFIX 43 H42 2 0.150507 0.267202 0.167822 11.00000 -1.20000 AFIX 0 C43 1 0.202869 0.140038 0.155348 11.00000 0.03288 0.02636 = 0.02075 -0.00808 -0.00037 0.00622 AFIX 43 H43 2 0.195548 0.118348 0.110658 11.00000 -1.20000 AFIX 0 C44 1 0.240025 0.082877 0.186574 11.00000 0.02666 0.01749 = 0.02814 -0.00309 0.00976 0.00261 AFIX 43 H44 2 0.258007 0.022055 0.163161 11.00000 -1.20000 AFIX 0 C45 1 0.251159 0.113789 0.251747 11.00000 0.01529 0.01997 = 0.03081 0.00059 0.00160 0.00277 AFIX 43 H45 2 0.276527 0.073781 0.273052 11.00000 -1.20000 AFIX 0 C46 1 0.225000 0.203674 0.285776 11.00000 0.01910 0.01868 = 0.01811 -0.00101 0.00110 -0.00271 AFIX 43 H46 2 0.232677 0.225379 0.330347 11.00000 -1.20000 AFIX 0 C47 1 0.151112 0.347680 0.380236 11.00000 0.01318 0.01981 = 0.01512 0.00235 0.00034 -0.00067 C48 1 0.145680 0.215547 0.396935 11.00000 0.02544 0.01905 = 0.01948 0.00138 -0.00095 0.00053 AFIX 43 H48 2 0.149448 0.149516 0.364249 11.00000 -1.20000 AFIX 0 C49 1 0.134779 0.179495 0.461104 11.00000 0.02524 0.02373 = 0.02392 0.00483 -0.00062 -0.00383 AFIX 43 H49 2 0.131376 0.089326 0.472375 11.00000 -1.20000 AFIX 0 C50 1 0.128953 0.276441 0.508294 11.00000 0.02700 0.03001 = 0.01770 0.00482 0.00299 -0.00534 AFIX 43 H50 2 0.121618 0.252142 0.552134 11.00000 -1.20000 AFIX 0 C51 1 0.133682 0.408877 0.492457 11.00000 0.02599 0.02405 = 0.01580 -0.00313 -0.00036 -0.00232 AFIX 43 H51 2 0.129102 0.474435 0.525132 11.00000 -1.20000 AFIX 0 C52 1 0.145089 0.444887 0.428907 11.00000 0.02011 0.01766 = 0.01692 0.00015 -0.00153 -0.00100 AFIX 43 H52 2 0.148851 0.535179 0.418150 11.00000 -1.20000 AFIX 0 C53 1 0.194855 0.533052 0.289419 11.00000 0.01425 0.01475 = 0.02357 -0.00257 0.00334 -0.00033 C54 1 0.225880 0.566396 0.339633 11.00000 0.02168 0.01858 = 0.02510 -0.00034 -0.00334 0.00046 AFIX 43 H54 2 0.226736 0.517616 0.379742 11.00000 -1.20000 AFIX 0 C55 1 0.255402 0.670236 0.331235 11.00000 0.02189 0.02264 = 0.03639 -0.00830 -0.00067 -0.00265 AFIX 43 H55 2 0.276134 0.693392 0.365818 11.00000 -1.20000 AFIX 0 C56 1 0.254739 0.740546 0.272334 11.00000 0.02360 0.01733 = 0.04990 -0.00621 0.01237 -0.00543 AFIX 43 H56 2 0.275314 0.810967 0.266441 11.00000 -1.20000 AFIX 0 C57 1 0.224254 0.708377 0.222304 11.00000 0.03187 0.01960 = 0.02913 0.00518 0.01299 -0.00096 AFIX 43 H57 2 0.223503 0.758054 0.182474 11.00000 -1.20000 AFIX 0 C58 1 0.194705 0.603930 0.229838 11.00000 0.02012 0.01666 = 0.02034 0.00066 0.00675 -0.00026 AFIX 43 H58 2 0.174421 0.580465 0.194744 11.00000 -1.20000 AFIX 0 C61 1 0.035029 0.482893 0.330076 11.00000 0.01629 0.01943 = 0.01835 0.00221 0.00167 -0.00218 C62 1 0.031901 0.354238 0.354114 11.00000 0.01718 0.01976 = 0.02416 -0.00118 0.00143 0.00107 AFIX 43 H62 2 0.050120 0.286514 0.336444 11.00000 -1.20000 AFIX 0 C63 1 0.001900 0.326087 0.404121 11.00000 0.02785 0.02673 = 0.02073 0.00493 0.00109 -0.00852 AFIX 43 H63 2 -0.000644 0.238582 0.420168 11.00000 -1.20000 AFIX 0 C64 1 -0.024126 0.424508 0.430464 11.00000 0.02487 0.04272 = 0.01983 -0.00231 0.00327 -0.00497 AFIX 43 H64 2 -0.044526 0.404510 0.464566 11.00000 -1.20000 AFIX 0 C65 1 -0.020687 0.552204 0.407497 11.00000 0.02574 0.02716 = 0.02815 -0.00794 0.00866 -0.00335 AFIX 43 H65 2 -0.038732 0.619419 0.426000 11.00000 -1.20000 AFIX 0 C66 1 0.009007 0.583147 0.357466 11.00000 0.02637 0.01846 = 0.02791 -0.00379 0.00559 0.00149 AFIX 43 H66 2 0.011573 0.671144 0.342120 11.00000 -1.20000 AFIX 0 C67 1 0.035896 0.485338 0.186933 11.00000 0.01878 0.01286 = 0.01617 0.00180 -0.00272 -0.00098 C68 1 0.056200 0.440912 0.130413 11.00000 0.02328 0.02583 = 0.01796 -0.00192 -0.00294 0.00401 AFIX 43 H68 2 0.087964 0.429695 0.129876 11.00000 -1.20000 AFIX 0 C69 1 0.029884 0.412447 0.073922 11.00000 0.03765 0.02339 = 0.01832 0.00021 -0.00494 0.00392 AFIX 43 H69 2 0.043769 0.381086 0.035090 11.00000 -1.20000 AFIX 0 C70 1 -0.016265 0.429846 0.074480 11.00000 0.03038 0.02508 = 0.02257 0.00862 -0.01258 -0.00826 AFIX 43 H70 2 -0.034280 0.408409 0.036532 11.00000 -1.20000 AFIX 0 C71 1 -0.036118 0.478870 0.130882 11.00000 0.01674 0.03567 = 0.03314 0.01164 -0.00388 -0.00515 AFIX 43 H71 2 -0.067716 0.493739 0.130857 11.00000 -1.20000 AFIX 0 C72 1 -0.010377 0.506311 0.187136 11.00000 0.01920 0.02626 = 0.01982 0.00488 0.00314 0.00160 AFIX 43 H72 2 -0.024235 0.539278 0.225657 11.00000 -1.20000 AFIX 0 C73 1 0.088789 0.681093 0.263140 11.00000 0.01647 0.01165 = 0.01898 -0.00126 0.00060 0.00292 C74 1 0.092005 0.752650 0.204126 11.00000 0.02161 0.01966 = 0.02180 -0.00125 -0.00339 0.00050 AFIX 43 H74 2 0.078558 0.720133 0.164266 11.00000 -1.20000 AFIX 0 C75 1 0.115201 0.872294 0.204586 11.00000 0.02940 0.01863 = 0.02514 0.00482 0.00465 -0.00031 AFIX 43 H75 2 0.116738 0.922772 0.165138 11.00000 -1.20000 AFIX 0 C76 1 0.135869 0.917472 0.261993 11.00000 0.02753 0.01611 = 0.02976 -0.00259 0.00560 -0.00155 AFIX 43 H76 2 0.152507 0.997318 0.261381 11.00000 -1.20000 AFIX 0 C77 1 0.132636 0.847684 0.320565 11.00000 0.01956 0.01770 = 0.02559 -0.00460 -0.00225 0.00129 AFIX 43 H77 2 0.147026 0.879670 0.359844 11.00000 -1.20000 AFIX 0 C78 1 0.108337 0.730880 0.321833 11.00000 0.01932 0.01921 = 0.02093 0.00209 -0.00130 0.00495 AFIX 43 H78 2 0.104969 0.684860 0.362334 11.00000 -1.20000 AFIX 0 N41 3 0.111340 0.411609 0.255626 11.00000 0.01734 0.01585 = 0.01446 -0.00025 -0.00073 0.00114 P41 4 0.157823 0.393120 0.294763 11.00000 0.01429 0.01244 = 0.01343 0.00027 -0.00001 -0.00024 P42 4 0.070349 0.513244 0.260496 11.00000 0.01402 0.01427 = 0.01444 0.00047 0.00092 -0.00006 HKLF 4 REM p21c in P2(1)/c REM R1 = 0.0483 for 11771 Fo > 4sig(Fo) and 0.0613 for all 13900 data REM 721 parameters refined using 0 restraints END WGHT 0.0000 23.1385 REM Highest difference peak 0.637, deepest hole -0.593, 1-sigma level 0.116 Q1 1 0.3669 0.0595 0.2811 11.00000 0.05 0.64 Q2 1 0.3704 0.1989 0.0393 11.00000 0.05 0.51 Q3 1 0.3289 0.1109 0.0153 11.00000 0.05 0.51 Q4 1 0.1475 0.3723 0.3478 11.00000 0.05 0.50 Q5 1 0.2949 0.3362 0.0186 11.00000 0.05 0.50