TITL 95SRC296R P-1 CELL 0.71069 12.3528 12.3921 18.1099 83.286 82.649 74.120 ZERR 2.00 0.0034 0.0037 0.0016 0.014 0.014 0.012 LATT 1 SFAC C H O P CO ZR UNIT 72 152 36 12 4 2 MERG 2 OMIT -1 0 1 OMIT 0 -1 1 OMIT 3 2 1 OMIT 3 0 0 OMIT -1 -4 4 OMIT 3 3 3 OMIT 3 4 1 OMIT -2 2 0 OMIT 1 -1 1 OMIT 1 1 1 OMIT 2 -1 2 OMIT -1 -3 5 OMIT -4 0 5 OMIT -4 0 2 OMIT -3 1 0 OMIT 3 -1 2 OMIT -4 -1 3 OMIT -3 -6 3 OMIT -4 -1 1 OMIT 5 1 8 OMIT -1 -2 3 OMIT -4 0 3 OMIT 4 1 3 OMIT -2 3 0 OMIT -4 2 8 FMAP 2 PLAN 10 SIZE 0.11 0.11 0.24 ACTA BOND $H L.S. 20 DAMP 500.00 15.00 TEMP -153.00 WGHT 0.000000 FVAR 0.68930 ZR1 6 0.000000 0.000000 0.500000 10.50000 0.02496 0.01409 = 0.02258 -0.00114 -0.00589 -0.00639 ZR2 6 0.500000 0.500000 0.000000 10.50000 0.01477 0.02990 = 0.02225 -0.00272 -0.00302 -0.00391 CO1 5 0.147872 0.243595 0.498263 11.00000 0.02359 0.01680 = 0.02513 -0.00317 -0.00449 -0.00557 CO2 5 0.799293 0.340199 0.061264 11.00000 0.02025 0.03318 = 0.02855 -0.00715 -0.00710 -0.00161 P1 4 0.026100 0.210602 0.588511 11.00000 0.02335 0.01828 = 0.02707 -0.00574 -0.00416 -0.00669 P2 4 0.242277 0.069713 0.495044 11.00000 0.01905 0.01898 = 0.02729 -0.00375 -0.00492 -0.00482 P3 4 0.039028 0.241484 0.415153 11.00000 0.02596 0.01667 = 0.02110 0.00042 -0.00427 -0.00417 P4 4 0.695407 0.256794 0.015307 11.00000 0.03256 0.03810 = 0.04373 -0.00844 -0.01102 -0.00574 P5 4 0.333530 0.568597 -0.136157 11.00000 0.03009 0.03824 = 0.03141 -0.00455 -0.00860 -0.00779 P6 4 0.228895 0.515533 0.021531 11.00000 0.02551 0.04487 = 0.03322 -0.00007 -0.00309 -0.00890 O1 3 -0.016281 0.105101 0.583690 11.00000 0.02746 0.01774 = 0.02582 -0.00211 -0.00065 -0.00795 O2 3 0.171323 -0.015064 0.489941 11.00000 0.02294 0.01128 = 0.03780 -0.00191 -0.00468 -0.00413 O3 3 -0.017543 0.142226 0.424242 11.00000 0.02722 0.01957 = 0.02063 0.00011 -0.00820 -0.01160 O4 3 0.081651 0.192164 0.666065 11.00000 0.03473 0.02877 = 0.02100 0.00380 -0.00765 -0.01350 O5 3 -0.086934 0.306472 0.610043 11.00000 0.01913 0.02595 = 0.05540 -0.02386 -0.00227 -0.00038 O6 3 0.337760 0.047984 0.425797 11.00000 0.02335 0.01803 = 0.03688 -0.01214 0.01292 -0.00009 O7 3 0.316776 0.018057 0.564415 11.00000 0.04036 0.01976 = 0.04441 0.00810 -0.01792 -0.00195 O8 3 -0.060589 0.352428 0.405605 11.00000 0.03106 0.02188 = 0.03018 -0.00265 -0.01742 0.00174 O9 3 0.096877 0.242838 0.331191 11.00000 0.05101 0.02895 = 0.02742 -0.01116 0.00015 -0.01764 O10 3 0.570590 0.327607 0.011687 11.00000 0.02002 0.04144 = 0.04699 -0.00201 -0.00818 -0.00525 O11 3 0.437471 0.489477 -0.099185 11.00000 0.02486 0.03534 = 0.03381 -0.01396 -0.00973 0.00882 O12 3 0.346777 0.484557 0.053869 11.00000 0.01753 0.06426 = 0.02089 0.01742 -0.00769 -0.01090 O13 3 0.739528 0.221278 -0.067787 11.00000 0.03305 0.05891 = 0.03604 -0.02868 -0.00183 -0.01174 O14 3 0.684930 0.133073 0.052029 11.00000 0.05395 0.03097 = 0.10278 0.00649 -0.03739 -0.01253 O15 3 0.384887 0.652840 -0.198432 11.00000 0.04110 0.04350 = 0.02760 0.00306 0.00319 -0.00570 O16 3 0.301251 0.492389 -0.192279 11.00000 0.03840 0.04443 = 0.04786 -0.01530 -0.02503 0.00178 O17 3 0.216960 0.403631 -0.008999 11.00000 0.03534 0.02883 = 0.04903 0.00048 -0.00821 -0.00677 O18 3 0.138346 0.521376 0.093746 11.00000 0.02156 0.07019 = 0.03226 -0.01099 0.00676 -0.01126 C1 1 0.258810 0.292086 0.555769 11.00000 0.02764 0.03346 = 0.03747 -0.00685 0.00110 -0.01847 AFIX 43 H1 2 0.266301 0.244856 0.601100 11.00000 -1.20000 AFIX 0 C2 1 0.165189 0.379812 0.540444 11.00000 0.01977 0.01656 = 0.04524 -0.01759 0.00378 -0.00215 AFIX 43 H2 2 0.111247 0.420679 0.576250 11.00000 -1.20000 AFIX 0 C3 1 0.164374 0.397368 0.462857 11.00000 0.02240 0.02143 = 0.05577 0.00750 -0.00879 -0.01670 AFIX 43 H3 2 0.109695 0.451098 0.435770 11.00000 -1.20000 AFIX 0 C4 1 0.258601 0.321220 0.433791 11.00000 0.04396 0.02306 = 0.03584 -0.00278 -0.01124 -0.01581 AFIX 43 H4 2 0.267520 0.295624 0.385382 11.00000 -1.20000 AFIX 0 C5 1 0.346982 0.283161 0.489373 11.00000 0.03132 0.03337 = 0.05371 -0.02071 0.00602 -0.01502 AFIX 13 H5 2 0.390361 0.202975 0.484368 11.00000 -1.20000 AFIX 0 C6 1 0.428643 0.359720 0.486985 11.00000 0.01612 0.04637 = 0.06956 -0.01639 -0.00471 -0.01465 AFIX 33 H6A 2 0.478308 0.353161 0.440068 11.00000 -1.50000 H6B 2 0.474528 0.336041 0.529239 11.00000 -1.50000 H6C 2 0.384510 0.438162 0.490145 11.00000 -1.50000 AFIX 0 C7 1 0.020614 0.159232 0.733524 11.00000 0.05913 0.04256 = 0.03077 -0.00871 -0.00323 -0.02149 AFIX 23 H7A 2 0.005389 0.085833 0.729570 11.00000 -1.20000 H7B 2 -0.052686 0.215891 0.742441 11.00000 -1.20000 AFIX 0 C8 1 0.091883 0.149962 0.797629 11.00000 0.06677 0.05051 = 0.02485 -0.00744 -0.00564 -0.00424 AFIX 33 H8A 2 0.055980 0.118240 0.843284 11.00000 -1.50000 H8B 2 0.098064 0.224912 0.805400 11.00000 -1.50000 H8C 2 0.167550 0.100758 0.785529 11.00000 -1.50000 AFIX 0 C9 1 -0.191093 0.322228 0.576794 11.00000 0.03638 0.03195 = 0.05046 -0.00084 -0.01281 -0.00788 AFIX 23 H9A 2 -0.194666 0.250393 0.559671 11.00000 -1.20000 H9B 2 -0.194875 0.378707 0.533106 11.00000 -1.20000 AFIX 0 C10 1 -0.286121 0.361127 0.633519 11.00000 0.03844 0.17848 = 0.07668 -0.00157 0.00475 -0.02539 AFIX 33 H10A 2 -0.298262 0.296637 0.667144 11.00000 -1.50000 H10B 2 -0.354705 0.397307 0.608857 11.00000 -1.50000 H10C 2 -0.268713 0.415356 0.662354 11.00000 -1.50000 AFIX 0 C11 1 0.411091 -0.059916 0.416343 11.00000 0.04214 0.04170 = 0.04986 -0.01824 0.00652 -0.00608 AFIX 23 H11A 2 0.370846 -0.117593 0.436734 11.00000 -1.20000 H11B 2 0.476742 -0.070633 0.445127 11.00000 -1.20000 AFIX 0 C12 1 0.450360 -0.075866 0.340521 11.00000 0.23726 0.11258 = 0.06181 -0.05273 -0.03892 0.14550 AFIX 33 H12A 2 0.394431 -0.028138 0.308579 11.00000 -1.50000 H12B 2 0.461607 -0.155020 0.332019 11.00000 -1.50000 H12C 2 0.522253 -0.055492 0.328427 11.00000 -1.50000 AFIX 0 C13 1 0.313477 -0.072905 0.610146 11.00000 0.20259 0.19252 = 0.16164 0.15087 -0.15940 -0.13923 AFIX 23 H13A 2 0.266069 -0.106146 0.584247 11.00000 -1.20000 H13B 2 0.391347 -0.120587 0.599426 11.00000 -1.20000 AFIX 0 PART 1 C14 1 0.292204 -0.105657 0.673102 11.00000 0.69238 0.10987 = 0.08544 0.00915 -0.04945 -0.17586 AFIX 33 H14A 2 0.253402 -0.165149 0.674369 11.00000 -1.50000 H14B 2 0.243136 -0.043162 0.700011 11.00000 -1.50000 H14C 2 0.362499 -0.135715 0.696937 11.00000 -1.50000 AFIX 0 PART 0 C15 1 -0.133661 0.365954 0.346941 11.00000 0.04479 0.03965 = 0.03416 0.00691 -0.02348 -0.00296 AFIX 23 H15A 2 -0.114567 0.296060 0.321073 11.00000 -1.20000 H15B 2 -0.122506 0.428251 0.309817 11.00000 -1.20000 AFIX 0 C16 1 -0.255956 0.391611 0.380543 11.00000 0.04162 0.09104 = 0.04650 0.01060 -0.01911 -0.02320 AFIX 33 H16A 2 -0.305910 0.411230 0.340378 11.00000 -1.50000 H16B 2 -0.271641 0.454960 0.411519 11.00000 -1.50000 H16C 2 -0.269331 0.325220 0.411443 11.00000 -1.50000 AFIX 0 C17 1 0.145839 0.138870 0.295443 11.00000 0.07398 0.07567 = 0.04590 0.00177 0.00471 0.01446 AFIX 23 H17A 2 0.184859 0.080050 0.332070 11.00000 -1.20000 H17B 2 0.084744 0.112790 0.278751 11.00000 -1.20000 AFIX 0 C18 1 0.221926 0.153785 0.234778 11.00000 0.09638 0.09438 = 0.07483 -0.01747 0.03384 -0.02726 AFIX 33 H18A 2 0.254065 0.082306 0.212181 11.00000 -1.50000 H18B 2 0.282737 0.179122 0.251264 11.00000 -1.50000 H18C 2 0.182959 0.210507 0.197846 11.00000 -1.50000 AFIX 0 C19 1 0.884918 0.210889 0.132538 11.00000 0.01808 0.04264 = 0.06103 0.00629 -0.00876 -0.00030 AFIX 43 H19 2 0.831072 0.188812 0.169216 11.00000 -1.20000 AFIX 0 C20 1 0.919973 0.310025 0.129300 11.00000 0.02504 0.04257 = 0.04119 -0.01479 -0.01533 0.00060 AFIX 43 H20 2 0.914255 0.354092 0.169872 11.00000 -1.20000 AFIX 0 C21 1 0.963643 0.332221 0.057922 11.00000 0.02013 0.05114 = 0.04753 0.00530 -0.00946 -0.00400 AFIX 43 H21 2 0.994228 0.394108 0.040409 11.00000 -1.20000 AFIX 0 C22 1 0.956007 0.249967 0.015474 11.00000 0.03538 0.05885 = 0.05159 -0.00076 -0.01994 -0.00216 AFIX 43 H22 2 0.957268 0.255218 -0.037370 11.00000 -1.20000 AFIX 0 C23 1 0.945019 0.147725 0.070220 11.00000 0.05270 0.02796 = 0.08598 -0.02172 -0.03348 0.00406 AFIX 13 H23 2 0.896973 0.105582 0.051641 11.00000 -1.20000 AFIX 0 C24 1 1.065644 0.069091 0.082828 11.00000 0.04720 0.03891 = 0.12303 0.01022 -0.04238 -0.00238 AFIX 33 H24A 2 1.108090 0.050647 0.034385 11.00000 -1.50000 H24B 2 1.058149 -0.000364 0.112471 11.00000 -1.50000 H24C 2 1.106025 0.107881 0.109502 11.00000 -1.50000 AFIX 0 C25 1 0.671095 0.177860 -0.107484 11.00000 0.05757 0.15550 = 0.08682 -0.05510 -0.02196 -0.00095 AFIX 23 H25A 2 0.698378 0.094716 -0.101511 11.00000 -1.20000 H25B 2 0.593320 0.198139 -0.082046 11.00000 -1.20000 AFIX 0 C26 1 0.664312 0.205690 -0.174691 11.00000 0.19448 0.36871 = 0.17221 -0.10042 -0.11490 -0.01508 AFIX 33 H26A 2 0.596783 0.190162 -0.189392 11.00000 -1.50000 H26B 2 0.731738 0.162707 -0.203486 11.00000 -1.50000 H26C 2 0.659022 0.286327 -0.184626 11.00000 -1.50000 AFIX 0 C27 1 0.623702 0.118632 0.120963 11.00000 0.11435 0.12264 = 0.06554 0.04458 0.00692 -0.07350 AFIX 23 H27A 2 0.563205 0.188536 0.129473 11.00000 -1.20000 H27B 2 0.674660 0.106052 0.160901 11.00000 -1.20000 AFIX 0 C28 1 0.574922 0.028378 0.126037 11.00000 0.18822 0.17972 = 0.11880 -0.06814 0.04528 -0.14835 AFIX 33 H28A 2 0.519741 0.032301 0.170288 11.00000 -1.50000 H28B 2 0.634032 -0.042650 0.130187 11.00000 -1.50000 H28C 2 0.536785 0.032193 0.081195 11.00000 -1.50000 AFIX 0 C29 1 0.481542 0.610553 -0.243807 11.00000 0.05909 0.09507 = 0.03687 -0.00373 0.01197 -0.02346 AFIX 23 H29A 2 0.465027 0.627670 -0.296618 11.00000 -1.20000 H29B 2 0.505164 0.527638 -0.233671 11.00000 -1.20000 AFIX 0 C30 1 0.574964 0.657016 -0.232861 11.00000 0.10208 0.12461 = 0.04574 0.01622 -0.02085 -0.06025 AFIX 33 H30A 2 0.644688 0.615931 -0.260472 11.00000 -1.50000 H30B 2 0.585085 0.649334 -0.179530 11.00000 -1.50000 H30C 2 0.557538 0.736827 -0.251268 11.00000 -1.50000 AFIX 0 C31 1 0.312322 0.381596 -0.183111 11.00000 0.15792 0.07623 = 0.10555 -0.02153 -0.05999 -0.04211 AFIX 23 H31A 2 0.246719 0.368114 -0.149450 11.00000 -1.20000 H31B 2 0.380924 0.345788 -0.157326 11.00000 -1.20000 AFIX 0 C32 1 0.320069 0.327815 -0.246802 11.00000 0.13748 0.06134 = 0.07616 -0.03874 -0.01806 -0.02089 AFIX 33 H32A 2 0.315940 0.250109 -0.232851 11.00000 -1.50000 H32B 2 0.392228 0.327536 -0.276535 11.00000 -1.50000 H32C 2 0.257545 0.367570 -0.276300 11.00000 -1.50000 AFIX 0 C33 1 0.251083 0.294934 0.037535 11.00000 0.04647 0.04887 = 0.07700 0.01243 -0.01648 -0.01985 AFIX 23 H33A 2 0.310541 0.297810 0.068521 11.00000 -1.20000 H33B 2 0.185167 0.282899 0.071481 11.00000 -1.20000 AFIX 0 C34 1 0.294232 0.200427 -0.010133 11.00000 0.10749 0.03336 = 0.12769 -0.00297 0.02328 0.00236 AFIX 33 H34A 2 0.367382 0.204690 -0.036755 11.00000 -1.50000 H34B 2 0.240348 0.204850 -0.046381 11.00000 -1.50000 H34C 2 0.303621 0.128982 0.021081 11.00000 -1.50000 AFIX 0 C35 1 0.143565 0.572535 0.156867 11.00000 0.02211 0.08345 = 0.07542 -0.02872 0.00693 -0.00065 AFIX 23 H35A 2 0.115200 0.655291 0.147810 11.00000 -1.20000 H35B 2 0.222844 0.554752 0.168874 11.00000 -1.20000 AFIX 0 C36 1 0.071703 0.529258 0.221068 11.00000 0.07042 0.06642 = 0.04623 0.00080 0.01109 -0.01861 AFIX 33 H36A 2 0.075759 0.563470 0.266420 11.00000 -1.50000 H36B 2 0.099654 0.447214 0.229177 11.00000 -1.50000 H36C 2 -0.006965 0.548989 0.209292 11.00000 -1.50000 HKLF 3 REM 95SRC296R P-1 REM R1 = 0.0570 for 3816 Fo > 4sig(Fo) and 0.1038 for all 7115 data REM 571 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 1.235, deepest hole -0.453, 1-sigma level 0.112 Q1 1 0.3772 0.7055 -0.1187 11.00000 0.05 1.23 Q2 1 0.7561 0.3250 -0.0407 11.00000 0.05 1.07 Q3 1 0.2783 0.5035 -0.0858 11.00000 0.05 1.03 Q4 1 0.3426 -0.1182 0.6037 11.00000 0.05 0.63 Q5 1 0.3957 0.4266 -0.0558 11.00000 0.05 0.58 Q6 1 0.2595 -0.1001 0.6776 11.00000 0.05 0.56 Q7 1 0.1443 0.6600 0.1137 11.00000 0.05 0.54 Q8 1 0.3531 0.5743 0.0665 11.00000 0.05 0.52 Q9 1 0.5266 0.3628 0.0719 11.00000 0.05 0.51 Q10 1 0.5707 0.0952 0.0752 11.00000 0.05 0.50