TITL 01SRC496 in C2/c CELL 0.71073 20.5733 17.9742 25.3788 90 101.582 90 ZERR 8 0.0004 0.0003 0.0005 0 0.003 0 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N O UNIT 432 488 32 48 N1 3 0.066271 0.577085 0.004441 11.00000 0.02521 0.03471 = 0.03017 -0.00508 0.00809 0.00734 AFIX 43 H1 2 0.023303 0.582918 0.002018 11.00000 -1.20000 AFIX 0 N2 3 0.087036 0.419453 0.023966 11.00000 0.02869 0.03041 = 0.02446 -0.00676 0.00598 -0.00205 O1 4 -0.129864 0.825633 0.189068 11.00000 0.02427 0.02633 = 0.02998 0.00012 0.00141 0.00403 O2 4 0.024667 0.806271 0.191654 11.00000 0.02864 0.03163 = 0.02447 -0.00243 0.00760 0.00143 O3 4 0.170043 0.607339 0.045270 11.00000 0.02785 0.04521 = 0.04191 -0.00720 0.01268 0.00103 C1 1 -0.194704 0.850522 0.162574 11.00000 0.02091 0.03435 = 0.04097 0.00405 0.00319 0.00534 AFIX 23 H1A 2 -0.228821 0.830453 0.181220 11.00000 -1.20000 H1B 2 -0.204627 0.832745 0.124888 11.00000 -1.20000 AFIX 0 C2 1 -0.195386 0.934089 0.163885 11.00000 0.03594 0.03069 = 0.03870 0.01150 0.00586 0.00755 AFIX 23 H2A 2 -0.163401 0.952883 0.142646 11.00000 -1.20000 H2B 2 -0.179854 0.950626 0.201518 11.00000 -1.20000 AFIX 0 C3 1 -0.262106 0.968768 0.142415 11.00000 0.04571 0.04854 = 0.05183 0.00730 0.00216 0.01339 AFIX 33 H3A 2 -0.258280 1.023060 0.144867 11.00000 -1.50000 H3B 2 -0.294042 0.951571 0.163666 11.00000 -1.50000 H3C 2 -0.277401 0.954234 0.104746 11.00000 -1.50000 AFIX 0 C4 1 0.016833 0.882719 0.173158 11.00000 0.04348 0.03387 = 0.04438 -0.00853 0.01649 -0.00191 AFIX 23 H4A 2 -0.009585 0.910134 0.195402 11.00000 -1.20000 H4B 2 -0.008238 0.883322 0.135535 11.00000 -1.20000 AFIX 0 C5 1 0.081594 0.921982 0.175826 11.00000 0.04473 0.03824 = 0.04063 -0.00440 -0.00230 -0.00661 AFIX 23 H5A 2 0.109866 0.892204 0.156493 11.00000 -1.20000 H5B 2 0.104771 0.926036 0.213871 11.00000 -1.20000 AFIX 0 C6 1 0.072372 0.999191 0.151305 11.00000 0.06432 0.03529 = 0.05951 0.00533 -0.00763 -0.01081 AFIX 33 H6A 2 0.115824 1.022644 0.153430 11.00000 -1.50000 H6B 2 0.045628 1.029390 0.171089 11.00000 -1.50000 H6C 2 0.049708 0.995413 0.113558 11.00000 -1.50000 AFIX 0 C7 1 -0.125031 0.748216 0.191438 11.00000 0.01237 0.02285 = 0.02583 -0.00374 -0.00004 0.00292 C8 1 -0.140340 0.710880 0.235840 11.00000 0.01460 0.02955 = 0.02179 -0.00302 0.00029 -0.00033 C9 1 -0.137809 0.633703 0.236125 11.00000 0.02874 0.03850 = 0.02776 -0.00245 0.01130 -0.00394 AFIX 43 H9 2 -0.149841 0.607027 0.265037 11.00000 -1.20000 AFIX 0 C10 1 -0.117897 0.594880 0.194661 11.00000 0.03855 0.02235 = 0.03646 0.00009 0.00407 -0.00321 AFIX 43 H10 2 -0.116229 0.542063 0.195332 11.00000 -1.20000 AFIX 0 C11 1 -0.100571 0.633537 0.152526 11.00000 0.03016 0.02987 = 0.02578 -0.00887 0.00959 -0.00290 AFIX 43 H11 2 -0.086889 0.606764 0.124362 11.00000 -1.20000 AFIX 0 C12 1 -0.102719 0.710663 0.150443 11.00000 0.01428 0.02536 = 0.02265 -0.00141 0.00284 -0.00169 C13 1 -0.076916 0.750831 0.106293 11.00000 0.02363 0.02893 = 0.02105 -0.00208 0.00248 0.00263 AFIX 23 H13A 2 -0.083182 0.805129 0.109522 11.00000 -1.20000 H13B 2 -0.102066 0.734635 0.070716 11.00000 -1.20000 AFIX 0 C14 1 -0.003917 0.733711 0.110784 11.00000 0.02478 0.03129 = 0.02056 0.00401 0.00552 -0.00163 C15 1 0.043669 0.758572 0.155034 11.00000 0.02323 0.02834 = 0.02147 -0.00047 0.00986 0.00030 C16 1 0.109262 0.732496 0.165007 11.00000 0.02355 0.02634 = 0.01627 0.00177 0.00694 -0.00081 C17 1 0.127991 0.685631 0.127179 11.00000 0.02967 0.01883 = 0.03185 0.01601 0.01352 -0.00782 AFIX 23 H17A 2 0.145991 0.639888 0.146473 11.00000 -1.20000 H17B 2 0.165430 0.710077 0.114889 11.00000 -1.20000 AFIX 0 C18 1 0.083024 0.662846 0.080909 11.00000 0.02036 0.02314 = 0.02330 -0.00106 0.00102 -0.00351 C19 1 0.017957 0.686671 0.074079 11.00000 0.02200 0.03027 = 0.01909 -0.00007 0.00544 -0.00242 AFIX 43 H19 2 -0.013042 0.670456 0.043280 11.00000 -1.20000 AFIX 0 C20 1 0.109908 0.613720 0.042451 11.00000 0.02747 0.02964 = 0.02352 0.00577 0.00470 0.00400 C21 1 0.091094 0.528027 -0.032323 11.00000 0.03633 0.03673 = 0.01919 -0.00202 0.00858 0.00451 AFIX 23 H21A 2 0.124678 0.555146 -0.047869 11.00000 -1.20000 H21B 2 0.054038 0.514945 -0.062225 11.00000 -1.20000 AFIX 0 C22 1 0.121834 0.457191 -0.006707 11.00000 0.03006 0.02999 = 0.02206 -0.00643 0.00480 -0.00178 C23 1 0.181432 0.430707 -0.017104 11.00000 0.03488 0.03313 = 0.02711 0.00326 0.01254 -0.00307 AFIX 43 H23 2 0.205157 0.458900 -0.038689 11.00000 -1.20000 AFIX 0 C24 1 0.206128 0.363030 0.004129 11.00000 0.02800 0.04168 = 0.02955 -0.00228 0.01200 0.00076 AFIX 43 H24 2 0.246234 0.343470 -0.003303 11.00000 -1.20000 AFIX 0 C25 1 0.170871 0.324686 0.036430 11.00000 0.03111 0.03575 = 0.02919 -0.00281 0.00138 0.00429 AFIX 43 H25 2 0.186712 0.278509 0.052175 11.00000 -1.20000 AFIX 0 C26 1 0.112450 0.354534 0.045387 11.00000 0.03584 0.03150 = 0.02822 0.00182 0.00918 -0.00282 AFIX 43 H26 2 0.088772 0.327962 0.067867 11.00000 -1.20000 AFIX 0 C27 1 -0.157121 0.751567 0.283066 11.00000 0.02041 0.02891 = 0.02690 -0.00489 0.00416 0.00235 AFIX 23 H27A 2 -0.202794 0.738446 0.286576 11.00000 -1.20000 H27B 2 -0.155758 0.805826 0.276670 11.00000 -1.20000 AFIX 0 MOLE 2 N3 3 0.429544 0.420584 -0.005213 11.00000 0.02863 0.03296 = 0.02312 -0.00631 0.00894 -0.00165 AFIX 43 H3 2 0.472249 0.413174 -0.003225 11.00000 -1.20000 AFIX 0 N4 3 0.416126 0.581509 -0.018508 11.00000 0.02756 0.03041 = 0.03067 -0.00093 0.00730 0.00084 O4 4 0.466692 0.199620 -0.197143 11.00000 0.02692 0.02786 = 0.02240 -0.00385 0.00538 -0.00146 O5 4 0.360341 0.180460 -0.314717 11.00000 0.02272 0.02500 = 0.02588 -0.00033 -0.00015 -0.00334 O6 4 0.324990 0.396862 -0.046813 11.00000 0.02656 0.05765 = 0.04640 -0.01668 0.01436 -0.00410 C28 1 0.442353 0.124314 -0.200165 11.00000 0.03602 0.02480 = 0.03724 -0.00368 0.00025 0.00322 AFIX 23 H28A 2 0.442083 0.104412 -0.236582 11.00000 -1.20000 H28B 2 0.396040 0.124349 -0.194703 11.00000 -1.20000 AFIX 0 C29 1 0.482854 0.074709 -0.159706 11.00000 0.02860 0.03562 = 0.03445 -0.00024 0.00502 0.00099 AFIX 23 H29A 2 0.483322 0.094255 -0.123161 11.00000 -1.20000 H29B 2 0.529125 0.073833 -0.165254 11.00000 -1.20000 AFIX 0 C30 1 0.454673 -0.004613 -0.164323 11.00000 0.04069 0.03741 = 0.05886 -0.00107 -0.00667 -0.00045 AFIX 33 H30A 2 0.482266 -0.036519 -0.137464 11.00000 -1.50000 H30B 2 0.454553 -0.024095 -0.200408 11.00000 -1.50000 H30C 2 0.409206 -0.003877 -0.158045 11.00000 -1.50000 AFIX 0 C31 1 0.300874 0.165599 -0.354603 11.00000 0.02266 0.03484 = 0.03464 -0.00312 -0.00018 -0.00260 AFIX 23 H31A 2 0.307513 0.180509 -0.390703 11.00000 -1.20000 H31B 2 0.263160 0.194381 -0.346280 11.00000 -1.20000 AFIX 0 C32 1 0.286282 0.082951 -0.353746 11.00000 0.03517 0.04484 = 0.03223 -0.00370 0.00434 -0.00292 AFIX 23 H32A 2 0.248437 0.071299 -0.383365 11.00000 -1.20000 H32B 2 0.325331 0.055044 -0.360406 11.00000 -1.20000 AFIX 0 C33 1 0.270064 0.056945 -0.301385 11.00000 0.04078 0.03922 = 0.05444 -0.00090 0.01923 0.00431 AFIX 33 H33A 2 0.261292 0.003321 -0.303258 11.00000 -1.50000 H33B 2 0.230691 0.083310 -0.294957 11.00000 -1.50000 H33C 2 0.307669 0.067303 -0.271910 11.00000 -1.50000 AFIX 0 C34 1 0.374033 0.256358 -0.310106 11.00000 0.02003 0.02076 = 0.02595 0.00221 -0.00219 0.00087 C35 1 0.406654 0.290429 -0.347237 11.00000 0.02405 0.03069 = 0.01960 0.00142 -0.00045 0.00303 C36 1 0.419089 0.366103 -0.341951 11.00000 0.03036 0.03069 = 0.03596 0.00709 0.01149 -0.00159 AFIX 43 H36 2 0.440367 0.390315 -0.367152 11.00000 -1.20000 AFIX 0 C37 1 0.401399 0.407448 -0.301003 11.00000 0.04865 0.02960 = 0.03846 0.01075 0.01501 0.00154 AFIX 43 H37 2 0.409468 0.459494 -0.298497 11.00000 -1.20000 AFIX 0 C38 1 0.371618 0.371303 -0.263661 11.00000 0.03270 0.02559 = 0.03105 -0.00538 0.00081 0.00399 AFIX 43 H38 2 0.360055 0.399107 -0.235062 11.00000 -1.20000 AFIX 0 C39 1 0.358359 0.295705 -0.267092 11.00000 0.02204 0.02691 = 0.01679 -0.00110 0.00116 0.00010 C40 1 0.333223 0.258424 -0.221364 11.00000 0.02286 0.02965 = 0.03057 -0.00245 0.00451 0.00220 AFIX 23 H40A 2 0.289197 0.279038 -0.219249 11.00000 -1.20000 H40B 2 0.327914 0.204420 -0.228636 11.00000 -1.20000 AFIX 0 C41 1 0.380796 0.270357 -0.168047 11.00000 0.01917 0.02522 = 0.02315 0.00165 0.00653 -0.00510 C42 1 0.446426 0.243959 -0.159159 11.00000 0.03449 0.02259 = 0.01876 -0.00079 0.01318 -0.00011 C43 1 0.493872 0.265752 -0.114144 11.00000 0.01637 0.02383 = 0.02140 -0.00153 0.00241 0.00158 C44 1 0.473449 0.311749 -0.076612 11.00000 0.02703 0.03108 = 0.02012 -0.00181 0.00216 -0.00528 AFIX 43 H44 2 0.504835 0.326588 -0.045629 11.00000 -1.20000 AFIX 0 C45 1 0.408645 0.336586 -0.083073 11.00000 0.02569 0.03262 = 0.02306 -0.00203 0.01240 -0.00235 C46 1 0.363091 0.315922 -0.128699 11.00000 0.02227 0.02717 = 0.02583 -0.00225 0.00762 -0.00134 AFIX 43 H46 2 0.318676 0.333227 -0.133295 11.00000 -1.20000 AFIX 0 C47 1 0.384406 0.386411 -0.044008 11.00000 0.02643 0.03309 = 0.02602 -0.00357 0.01034 -0.00650 C48 1 0.406943 0.469478 0.033021 11.00000 0.03900 0.03259 = 0.02377 -0.00556 0.00654 0.00055 AFIX 23 H48A 2 0.444672 0.479488 0.063114 11.00000 -1.20000 H48B 2 0.372444 0.443212 0.048022 11.00000 -1.20000 AFIX 0 C49 1 0.378816 0.543295 0.009877 11.00000 0.03262 0.02479 = 0.02017 -0.00278 0.00731 -0.00697 C50 1 0.319591 0.570375 0.019338 11.00000 0.02898 0.03873 = 0.03006 0.00000 0.01063 -0.00488 AFIX 43 H50 2 0.294245 0.541906 0.039494 11.00000 -1.20000 AFIX 0 C51 1 0.297344 0.639230 -0.000705 11.00000 0.03095 0.03688 = 0.03566 -0.00105 0.00799 0.00618 AFIX 43 H51 2 0.257195 0.659308 0.006266 11.00000 -1.20000 AFIX 0 C52 1 0.334380 0.678397 -0.031026 11.00000 0.02723 0.03201 = 0.02621 0.00326 0.00358 -0.00354 AFIX 43 H52 2 0.319972 0.725471 -0.045972 11.00000 -1.20000 AFIX 0 C53 1 0.392351 0.647572 -0.038948 11.00000 0.02881 0.03405 = 0.02247 -0.00183 0.00636 -0.00553 AFIX 43 H53 2 0.417486 0.674384 -0.060199 11.00000 -1.20000 AFIX 0 C54 1 0.566306 0.246118 -0.110879 11.00000 0.02479 0.03578 = 0.02037 -0.00075 0.00335 0.00030 AFIX 23 H54A 2 0.570615 0.192205 -0.117394 11.00000 -1.20000 H54B 2 0.592092 0.257735 -0.074517 11.00000 -1.20000 HKLF 4 REM 01SRC496 in C2/c REM R1 = 0.0692 for 3337 Fo > 4sig(Fo) and 0.2027 for all 8120 data REM 577 parameters refined using 0 restraints END WGHT 0.0659 0.0000 REM Highest difference peak 0.406, deepest hole -0.468, 1-sigma level 0.057 Q1 1 0.1858 0.6667 0.1297 11.00000 0.05 0.41 Q2 1 0.4170 0.0762 -0.1728 11.00000 0.05 0.35 Q3 1 0.4071 0.4960 -0.3074 11.00000 0.05 0.34 Q4 1 -0.0963 0.5149 0.2001 11.00000 0.05 0.29 Q5 1 -0.2283 0.9454 0.2087 11.00000 0.05 0.28 Q6 1 0.0227 0.9398 0.1590 11.00000 0.05 0.27 Q7 1 0.2808 0.1626 -0.2181 11.00000 0.05 0.26 Q8 1 0.2330 0.0367 -0.3597 11.00000 0.05 0.25 Q9 1 0.1088 0.6582 0.1277 11.00000 0.05 0.25 Q10 1 0.2129 0.6596 0.1696 11.00000 0.05 0.22 Q11 1 0.5018 0.2245 -0.2286 11.00000 0.05 0.22 Q12 1 0.3293 0.7936 -0.0098 11.00000 0.05 0.20 Q13 1 0.2777 0.3525 -0.0883 11.00000 0.05 0.20 Q14 1 -0.0204 0.6220 0.1515 11.00000 0.05 0.20 Q15 1 0.2955 0.0421 -0.3790 11.00000 0.05 0.20 Q16 1 0.3085 0.1947 -0.4033 11.00000 0.05 0.19 Q17 1 0.3961 0.6037 -0.0398 11.00000 0.05 0.19 Q18 1 0.2482 0.1160 -0.2511 11.00000 0.05 0.19 Q19 1 0.2152 0.6004 0.0465 11.00000 0.05 0.19 Q20 1 0.1075 0.9947 0.0715 11.00000 0.05 0.19