TITL s92 in P-1 CELL 0.71073 7.9404 19.2434 19.4392 111.196 101.568 92.264 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H N O CL CU UNIT 84 82 22 48 8 8 MERG 2 OMIT -3.00 55.00 OMIT 1 0 1 OMIT 0 -3 2 OMIT 1 -1 1 OMIT 3 0 3 ACTA DFIX 0.84 0.01 O71 H71A O71 H71B O72 H72A O72 H72B DFIX 0.84 0.01 O73 H73A O73 H73B O74 H74A O74 H74B DANG 1.35 0.01 H71A H71B H72A H72B H73A H73B H74A H74B DFIX 2.45 0.03 H66B H74A H66B H74B FMAP 2 PLAN 5 SIZE 0.02 0.08 0.18 EQIV $1 -X+1, -Y+1, -Z+1 EQIV $2 X+1, Y, Z EQIV $3 X, Y, Z-1 EQIV $4 X-1, Y, Z-1 EQIV $5 X-1, Y, Z EQIV $6 X+1, Y, Z+1 HTAB O71 O73_$1 HTAB O71 O48_$2 HTAB O72 N65_$3 HTAB O72 O74_$4 HTAB O73 O49_$5 HTAB O73 O56 HTAB O74 O72_$6 BOND $H L.S. 20 TEMP -153.00 WGHT 0.042300 8.179700 EXTI 0.002176 FVAR 0.23766 MOLE 1 C1 1 1.108684 -0.372267 -0.687752 11.00000 0.04060 0.02827 = 0.02661 0.00712 0.00981 0.00885 AFIX 43 H1 2 1.130902 -0.395718 -0.651976 11.00000 -1.20000 AFIX 0 C2 1 1.156553 -0.404033 -0.756504 11.00000 0.04195 0.02483 = 0.03103 0.00200 0.01506 0.01099 AFIX 43 H2 2 1.212346 -0.448257 -0.767244 11.00000 -1.20000 AFIX 0 C3 1 1.122156 -0.370660 -0.808771 11.00000 0.04295 0.03443 = 0.02634 0.00298 0.01768 0.00419 AFIX 43 H3 2 1.153362 -0.391814 -0.856111 11.00000 -1.20000 AFIX 0 C4 1 1.041474 -0.305822 -0.791713 11.00000 0.03482 0.03138 = 0.02231 0.00633 0.00870 0.00429 AFIX 43 H4 2 1.015874 -0.282256 -0.827276 11.00000 -1.20000 AFIX 0 C5 1 0.998969 -0.276099 -0.722044 11.00000 0.02275 0.02761 = 0.01969 0.00534 0.00371 0.00229 C6 1 0.922959 -0.205062 -0.694412 11.00000 0.02254 0.03012 = 0.01992 0.00738 0.00500 0.00404 C7 1 0.880526 -0.157032 -0.732533 11.00000 0.03371 0.03712 = 0.02233 0.01232 0.01008 0.00626 AFIX 43 H7 2 0.893135 -0.169783 -0.783073 11.00000 -1.20000 AFIX 0 C8 1 0.819846 -0.090594 -0.695743 11.00000 0.03650 0.03351 = 0.02467 0.01638 0.00857 0.01054 AFIX 43 H8 2 0.789719 -0.057435 -0.721212 11.00000 -1.20000 AFIX 0 C9 1 0.802486 -0.071838 -0.621424 11.00000 0.03446 0.02677 = 0.02638 0.01031 0.01159 0.01001 AFIX 43 H9 2 0.762331 -0.025976 -0.595202 11.00000 -1.20000 AFIX 0 C10 1 0.845932 -0.122523 -0.587306 11.00000 0.02426 0.02460 = 0.02143 0.00649 0.00543 0.00381 C11 1 0.838402 -0.113652 -0.508792 11.00000 0.02446 0.02657 = 0.01961 0.00872 0.00509 0.00569 C12 1 0.923982 -0.204152 -0.386522 11.00000 0.02740 0.02123 = 0.02062 0.00498 0.00733 0.00540 AFIX 43 H12 2 0.958070 -0.249310 -0.417938 11.00000 -1.20000 AFIX 0 C13 1 0.930238 -0.193604 -0.308685 11.00000 0.02392 0.02390 = 0.01964 0.00745 0.00609 0.00289 C14 1 0.988013 -0.253319 -0.287400 11.00000 0.03350 0.02456 = 0.02500 0.00769 0.00785 0.00658 AFIX 43 H14 2 1.017954 -0.296154 -0.324061 11.00000 -1.20000 AFIX 0 C15 1 1.001533 -0.250462 -0.214897 11.00000 0.03844 0.02680 = 0.02513 0.01024 0.00746 0.00820 AFIX 43 H15 2 1.041056 -0.290697 -0.201260 11.00000 -1.20000 AFIX 0 C16 1 0.956346 -0.187574 -0.161570 11.00000 0.04381 0.03713 = 0.01700 0.01060 0.00907 0.01134 AFIX 43 H16 2 0.963000 -0.185750 -0.111593 11.00000 -1.20000 AFIX 0 C17 1 0.902029 -0.127800 -0.180002 11.00000 0.03401 0.03147 = 0.02153 0.00763 0.01121 0.01324 AFIX 43 H17 2 0.872774 -0.085462 -0.142504 11.00000 -1.20000 AFIX 0 C18 1 0.889689 -0.128963 -0.253119 11.00000 0.02269 0.02591 = 0.01963 0.00788 0.00448 0.00565 C21 1 0.463083 0.339122 0.120173 11.00000 0.05051 0.03780 = 0.02753 0.00791 0.01257 0.02054 AFIX 43 H21 2 0.456101 0.367440 0.088756 11.00000 -1.20000 AFIX 0 C22 1 0.413532 0.368859 0.188594 11.00000 0.05390 0.04217 = 0.03254 0.00568 0.01535 0.02372 AFIX 43 H22 2 0.372966 0.416676 0.203533 11.00000 -1.20000 AFIX 0 C23 1 0.423856 0.328350 0.234385 11.00000 0.04468 0.04614 = 0.02940 0.00471 0.01613 0.01670 AFIX 43 H23 2 0.390262 0.347641 0.281338 11.00000 -1.20000 AFIX 0 C24 1 0.484036 0.258885 0.211059 11.00000 0.03780 0.03899 = 0.02288 0.00565 0.01148 0.00703 AFIX 43 H24 2 0.492836 0.229996 0.241961 11.00000 -1.20000 AFIX 0 C25 1 0.531372 0.231993 0.141885 11.00000 0.02929 0.03349 = 0.02295 0.00340 0.00876 0.00495 C26 1 0.594488 0.158158 0.110798 11.00000 0.03248 0.02910 = 0.01830 0.00259 0.00839 0.00094 C27 1 0.622670 0.106532 0.145002 11.00000 0.04454 0.03272 = 0.02147 0.00424 0.01225 -0.00113 AFIX 43 H27 2 0.599165 0.116188 0.193435 11.00000 -1.20000 AFIX 0 C28 1 0.685586 0.040641 0.107636 11.00000 0.05190 0.03003 = 0.02649 0.00993 0.01695 0.00401 AFIX 43 H28 2 0.706541 0.004867 0.130606 11.00000 -1.20000 AFIX 0 C29 1 0.718202 0.026744 0.036366 11.00000 0.04813 0.02489 = 0.02599 0.00473 0.01651 0.00659 AFIX 43 H29 2 0.762244 -0.018011 0.010067 11.00000 -1.20000 AFIX 0 C30 1 0.684361 0.080185 0.005313 11.00000 0.03628 0.02541 = 0.02212 0.00451 0.01246 0.00396 C31 1 0.699494 0.073317 -0.072047 11.00000 0.03011 0.02616 = 0.02383 0.00679 0.01146 0.00421 C32 1 0.622505 0.166367 -0.192887 11.00000 0.02954 0.02158 = 0.02473 0.00399 0.00777 0.00748 AFIX 43 H32 2 0.583880 0.210574 -0.162064 11.00000 -1.20000 AFIX 0 C33 1 0.623912 0.157478 -0.269865 11.00000 0.02562 0.02030 = 0.02450 0.00602 0.00777 0.00309 C34 1 0.559074 0.214950 -0.292416 11.00000 0.02931 0.02399 = 0.03067 0.00897 0.00792 0.00635 AFIX 43 H34 2 0.519389 0.255639 -0.257030 11.00000 -1.20000 AFIX 0 C35 1 0.551465 0.213953 -0.364121 11.00000 0.03526 0.02493 = 0.02861 0.01167 0.00669 0.00704 AFIX 43 H35 2 0.507270 0.253245 -0.378235 11.00000 -1.20000 AFIX 0 C36 1 0.609871 0.154190 -0.415404 11.00000 0.03706 0.02668 = 0.02232 0.00872 0.00524 0.00406 AFIX 43 H36 2 0.605501 0.152744 -0.465106 11.00000 -1.20000 AFIX 0 C37 1 0.674122 0.096904 -0.395324 11.00000 0.03582 0.02312 = 0.02320 0.00500 0.00919 0.00635 AFIX 43 H37 2 0.712607 0.056617 -0.431653 11.00000 -1.20000 AFIX 0 C38 1 0.683952 0.096759 -0.322471 11.00000 0.02415 0.01937 = 0.02467 0.00663 0.00638 0.00230 N1 3 1.032043 -0.309420 -0.670851 11.00000 0.03196 0.02602 = 0.02102 0.00573 0.00957 0.00709 N2 3 0.902959 -0.187091 -0.623653 11.00000 0.02438 0.02501 = 0.01670 0.00556 0.00542 0.00570 N3 3 0.882335 -0.171332 -0.490843 11.00000 0.02958 0.02524 = 0.01662 0.00640 0.00759 0.00762 N4 3 0.875383 -0.156461 -0.415808 11.00000 0.02404 0.02462 = 0.01387 0.00435 0.00506 0.00455 N21 3 0.520152 0.272110 0.097123 11.00000 0.03913 0.03123 = 0.02016 0.00265 0.01016 0.01187 N22 3 0.627460 0.144423 0.042650 11.00000 0.03087 0.02571 = 0.02207 0.00436 0.01022 0.00307 N23 3 0.662128 0.132767 -0.088572 11.00000 0.03112 0.02590 = 0.01778 0.00470 0.01075 0.00705 N24 3 0.670025 0.118418 -0.163707 11.00000 0.02571 0.02541 = 0.01470 0.00263 0.00774 0.00443 O1 4 0.795953 -0.053640 -0.464699 11.00000 0.03677 0.02451 = 0.01919 0.00639 0.00941 0.01056 O2 4 0.840174 -0.068910 -0.269205 11.00000 0.03118 0.02404 = 0.01562 0.00628 0.00794 0.00943 O21 4 0.739353 0.012898 -0.116563 11.00000 0.04898 0.02488 = 0.02284 0.00806 0.01848 0.01235 O22 4 0.751235 0.040308 -0.304312 11.00000 0.03073 0.02141 = 0.01709 0.00624 0.00900 0.00853 CU1 6 0.965536 -0.254244 -0.571327 11.00000 0.03059 0.02304 = 0.01636 0.00567 0.00721 0.00821 CU2 6 0.802989 -0.059332 -0.366354 11.00000 0.02794 0.02143 = 0.01567 0.00485 0.00687 0.00665 CU3 6 0.752051 0.023296 -0.211447 11.00000 0.03085 0.02095 = 0.01722 0.00483 0.00978 0.00724 CU4 6 0.597550 0.219536 -0.001849 11.00000 0.03633 0.02587 = 0.01894 0.00452 0.00907 0.01078 MOLE 2 O41 4 0.510013 -0.113985 -0.393113 11.00000 0.03254 0.09533 = 0.02266 -0.00038 0.01025 -0.01539 O42 4 0.446572 -0.038193 -0.277091 11.00000 0.03189 0.02863 = 0.03575 0.00548 0.01277 0.00243 O43 4 0.227226 -0.092519 -0.388487 11.00000 0.03273 0.03673 = 0.07646 0.01254 -0.01191 0.00526 O44 4 0.360230 -0.168677 -0.330154 11.00000 0.11276 0.02476 = 0.02854 0.01183 0.01714 0.01423 CL41 5 0.386184 -0.103144 -0.347042 11.00000 0.02742 0.02859 = 0.02749 0.01118 0.00797 0.00547 MOLE 3 O45 4 0.307102 0.166739 -0.080848 11.00000 0.03115 0.16339 = 0.06243 -0.03286 0.01072 0.00339 O46 4 0.056239 0.086790 -0.141657 11.00000 0.04070 0.05370 = 0.03417 0.01341 0.00937 0.01180 O47 4 0.130750 0.140327 -0.008493 11.00000 0.16028 0.10804 = 0.03748 0.04526 0.04932 0.08704 O48 4 0.045458 0.214338 -0.076143 11.00000 0.08638 0.05003 = 0.04214 0.02087 0.02663 0.02257 CL45 5 0.135494 0.151670 -0.075431 11.00000 0.03485 0.06139 = 0.02220 0.01476 0.00973 0.01991 MOLE 4 O49 4 0.792847 0.536905 0.687111 11.00000 0.11795 0.07458 = 0.04485 0.02821 0.03845 0.05498 O50 4 0.797157 0.463207 0.561703 11.00000 0.13340 0.03011 = 0.02996 0.00119 0.00698 0.02109 O51 4 1.006579 0.563231 0.634796 11.00000 0.04630 0.05517 = 0.19910 0.03090 0.01198 0.01585 O52 4 0.726658 0.586441 0.593928 11.00000 0.06870 0.04140 = 0.03872 0.01474 0.00641 0.02589 CL49 5 0.828419 0.536938 0.618200 11.00000 0.04550 0.02852 = 0.03269 0.00519 0.00887 0.01492 MOLE 5 O53 4 0.351209 0.466735 0.757976 11.00000 0.18775 0.21484 = 0.07172 0.08542 -0.06349 -0.10267 O54 4 0.566895 0.480781 0.864047 11.00000 0.04327 0.06260 = 0.05275 0.00781 0.00299 0.01075 O55 4 0.384743 0.370756 0.802357 11.00000 0.05824 0.05384 = 0.20215 -0.01249 0.02373 0.01364 O56 4 0.278081 0.474674 0.866577 11.00000 0.06043 0.08282 = 0.10341 0.00978 0.03631 0.02754 CL53 5 0.397667 0.446420 0.821177 11.00000 0.04962 0.05871 = 0.03793 0.00704 0.00878 0.01161 MOLE 6 C61 1 0.748739 -0.405204 -0.584699 11.00000 0.04334 0.03392 = 0.02447 0.00391 0.01195 0.00315 C62 1 0.665186 -0.479855 -0.598234 11.00000 0.06986 0.02871 = 0.04289 0.00693 0.01689 -0.00717 AFIX 137 H62A 2 0.661679 -0.483645 -0.549593 11.00000 -1.50000 H62B 2 0.731223 -0.518369 -0.625296 11.00000 -1.50000 H62C 2 0.546871 -0.487393 -0.628849 11.00000 -1.50000 AFIX 0 N61 3 0.811200 -0.346741 -0.574182 11.00000 0.04229 0.03180 = 0.02863 0.00649 0.01409 0.00106 MOLE 7 SAME 0.01 C61 > N61 C63 1 1.302453 -0.292734 -0.480593 11.00000 0.04632 0.02928 = 0.02950 0.00025 0.00181 0.01484 C64 1 1.460308 -0.315791 -0.444676 11.00000 0.06992 0.05078 = 0.06151 -0.00188 -0.02204 0.03486 AFIX 137 H64A 2 1.554422 -0.274270 -0.425015 11.00000 -1.50000 H64B 2 1.493580 -0.359444 -0.482261 11.00000 -1.50000 H64C 2 1.437879 -0.328989 -0.402870 11.00000 -1.50000 AFIX 0 N63 3 1.180577 -0.275014 -0.508485 11.00000 0.03603 0.02773 = 0.02295 0.00440 0.00623 0.01140 MOLE 8 O71 4 0.868895 0.279252 0.044036 11.00000 0.04531 0.03753 = 0.03373 -0.00146 0.01572 -0.00317 H71A 2 0.900428 0.319628 0.081471 11.00000 -1.20000 H71B 2 0.945019 0.272540 0.018980 11.00000 -1.20000 MOLE 9 O72 4 0.543550 0.293950 -0.047677 11.00000 0.09823 0.04511 = 0.02829 0.01345 0.01854 0.04065 H72A 2 0.628465 0.327172 -0.033185 11.00000 -1.20000 H72B 2 0.454754 0.315416 -0.044059 11.00000 -1.20000 MOLE 10 O73 4 0.044847 0.582885 0.832997 11.00000 0.05957 0.03462 = 0.03509 0.00442 -0.00047 0.01540 H73A 2 0.000138 0.574140 0.787219 11.00000 -1.20000 H73B 2 0.120121 0.553534 0.833608 11.00000 -1.20000 MOLE 11 SAME 0.01 C61 > N61 C65 1 0.865356 0.430093 1.004587 11.00000 0.18923 0.67546 = 0.23706 0.12059 -0.00525 -0.14265 C66 1 1.060000 0.443034 1.039226 11.00000 0.07821 0.06928 = 0.06086 0.02483 0.02263 0.01443 AFIX 137 H66A 2 1.094613 0.496226 1.071404 11.00000 -1.50000 H66B 2 1.122914 0.428735 0.998616 11.00000 -1.50000 H66C 2 1.087303 0.412439 1.069871 11.00000 -1.50000 AFIX 0 N65 3 0.710106 0.428325 0.985759 11.00000 0.09259 0.05633 = 0.05052 0.02600 0.01101 0.01646 MOLE 12 O74 4 1.267863 0.370621 0.952632 11.00000 0.12147 0.09336 = 0.09236 0.05815 0.00809 0.02845 H74A 2 1.309047 0.376334 0.917304 11.00000 -1.20000 H74B 2 1.290303 0.327528 0.951385 11.00000 -1.20000 HKLF 4 REM s92 in P-1 REM R1 = 0.0529 for 9741 Fo > 4sig(Fo) and 0.0707 for all 12217 data REM 794 parameters refined using 23 restraints END WGHT 0.0421 8.1979 REM Highest difference peak 1.067, deepest hole -1.041, 1-sigma level 0.101 Q1 1 0.9436 0.5620 0.6781 11.00000 0.05 1.07 Q2 1 0.3086 0.1359 -0.0511 11.00000 0.05 1.01 Q3 1 0.6766 0.5016 0.6496 11.00000 0.05 0.98 Q4 1 0.3855 0.4178 0.8493 11.00000 0.05 0.90 Q5 1 1.1951 0.4149 0.9896 11.00000 0.05 0.77