TITL 02sot130 in P-1 CELL 0.71073 11.9582 23.1506 23.5489 79.225 82.965 75.447 ZERR 2.00 0.0002 0.0003 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H N O CL UNIT 232 360 32 16 16 MERG 2 OMIT -3.00 55.00 OMIT 1 20 1 OMIT 0 14 1 OMIT 0 15 0 OMIT 0 15 3 OMIT -3 17 2 ISOR C115 C116 FMAP 2 SIZE 0.6 0.4 0.18 PLAN 10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.108500 0.493100 EXTI 0.000000 FVAR 0.17940 0.03089 0.35788 H6N 2 -0.002817 -0.169785 0.880086 11.00000 0.03764 H7N 2 0.493774 0.329700 0.881033 11.00000 0.02402 H1N 2 0.758202 -0.080489 0.619543 11.00000 0.03025 H12N 2 1.251407 0.424429 0.620739 11.00000 0.03064 H3N 2 0.527211 -0.081035 0.718357 11.00000 0.04125 H4N 2 0.217647 -0.170285 0.778692 11.00000 0.03010 H10N 2 1.025852 0.429457 0.720107 11.00000 0.04927 H9N 2 0.731686 0.330813 0.793465 11.00000 0.04978 MOLE 1 C1 1 0.907561 -0.106249 0.580396 11.00000 0.02002 0.01754 = 0.02143 -0.00144 0.00115 0.00383 C2 1 0.897413 -0.165354 0.580846 11.00000 0.02549 0.01823 = 0.03664 -0.00171 -0.00044 0.00175 AFIX 43 H2 2 0.828893 -0.177388 0.597893 11.00000 -1.20000 AFIX 0 C3 1 0.986833 -0.206097 0.556555 11.00000 0.03976 0.01983 = 0.04267 -0.00538 -0.00167 0.00563 AFIX 43 H3 2 0.979540 -0.246057 0.556727 11.00000 -1.20000 AFIX 0 C4 1 1.087299 -0.188846 0.531900 11.00000 0.03848 0.02672 = 0.03596 -0.00037 0.00745 0.01642 AFIX 43 H4 2 1.148520 -0.216715 0.514772 11.00000 -1.20000 AFIX 0 C5 1 1.097724 -0.130935 0.532418 11.00000 0.02564 0.02966 = 0.03619 0.00718 0.01174 0.00671 AFIX 43 H5 2 1.167186 -0.119427 0.516178 11.00000 -1.20000 AFIX 0 C6 1 1.008107 -0.089061 0.556354 11.00000 0.02099 0.02082 = 0.02792 0.00062 0.00584 0.00065 AFIX 43 H6 2 1.015931 -0.049192 0.556171 11.00000 -1.20000 AFIX 0 C7 1 0.782181 -0.004998 0.594061 11.00000 0.01932 0.01722 = 0.01337 -0.00320 -0.00027 -0.00407 C8 1 0.663987 0.020119 0.617768 11.00000 0.01812 0.01871 = 0.01624 -0.00496 -0.00069 -0.00394 C9 1 0.597535 0.079508 0.607795 11.00000 0.01722 0.01978 = 0.01859 -0.00543 0.00036 -0.00631 C10 1 0.493033 0.079670 0.641037 11.00000 0.01726 0.01636 = 0.02106 -0.00902 -0.00149 0.00046 C11 1 0.499149 0.020426 0.669231 11.00000 0.01603 0.02117 = 0.01701 -0.00712 0.00282 -0.00536 C12 1 0.415393 -0.006844 0.709691 11.00000 0.02142 0.02529 = 0.02298 -0.00814 0.00104 -0.00941 C13 1 0.391336 -0.105521 0.765217 11.00000 0.03316 0.03165 = 0.03732 -0.00138 0.01535 -0.01375 AFIX 23 H13A 2 0.319162 -0.080923 0.782060 11.00000 -1.20000 H13B 2 0.436988 -0.129604 0.797590 11.00000 -1.20000 AFIX 0 C14 1 0.360623 -0.148154 0.730803 11.00000 0.03494 0.02864 = 0.03802 -0.00415 0.01324 -0.01017 AFIX 23 H14A 2 0.316280 -0.124123 0.697962 11.00000 -1.20000 H14B 2 0.432779 -0.173402 0.714652 11.00000 -1.20000 AFIX 0 C15 1 0.333502 -0.245784 0.787135 11.00000 0.02040 0.02543 = 0.01946 -0.00676 0.00114 -0.00810 C16 1 0.248430 -0.272082 0.826865 11.00000 0.01749 0.01949 = 0.01755 -0.00721 0.00043 -0.00181 C17 1 0.251901 -0.331943 0.854061 11.00000 0.01548 0.02059 = 0.02157 -0.01026 0.00029 -0.00358 C18 1 0.147214 -0.331181 0.886890 11.00000 0.01933 0.01678 = 0.01906 -0.00639 0.00078 -0.00330 C19 1 0.082109 -0.271264 0.878135 11.00000 0.01742 0.01819 = 0.01574 -0.00549 -0.00020 -0.00507 C20 1 -0.035896 -0.245867 0.901226 11.00000 0.01836 0.01847 = 0.01431 -0.00476 0.00096 -0.00530 C21 1 -0.159491 -0.143934 0.915068 11.00000 0.02404 0.01800 = 0.02315 -0.00017 0.00409 0.00322 C22 1 -0.262030 -0.159561 0.937261 11.00000 0.02494 0.01899 = 0.03344 0.00138 0.00810 0.00285 AFIX 43 H22 2 -0.270600 -0.199339 0.937668 11.00000 -1.20000 AFIX 0 C23 1 -0.352720 -0.116856 0.959018 11.00000 0.02983 0.03094 = 0.04077 0.00563 0.01177 0.00781 AFIX 43 H23 2 -0.423453 -0.127569 0.974152 11.00000 -1.20000 AFIX 0 C24 1 -0.341026 -0.059168 0.958846 11.00000 0.04205 0.02912 = 0.04690 -0.00157 0.01878 0.01457 AFIX 43 H24 2 -0.403363 -0.030460 0.974174 11.00000 -1.20000 AFIX 0 C25 1 -0.239611 -0.042951 0.936604 11.00000 0.05136 0.01970 = 0.05532 -0.00821 0.01437 0.00358 AFIX 43 H25 2 -0.232240 -0.002974 0.936273 11.00000 -1.20000 AFIX 0 C26 1 -0.147491 -0.084998 0.914520 11.00000 0.03509 0.01848 = 0.04938 -0.00286 0.00777 -0.00053 AFIX 43 H26 2 -0.077172 -0.073907 0.899225 11.00000 -1.20000 AFIX 0 N1 3 0.811096 -0.066849 0.604216 11.00000 0.01837 0.01535 = 0.02739 -0.00166 0.00872 -0.00337 N2 3 0.603658 -0.015954 0.654468 11.00000 0.01778 0.01934 = 0.01758 -0.00373 0.00225 -0.00489 N3 3 0.456982 -0.065983 0.729697 11.00000 0.02633 0.02415 = 0.05232 -0.00150 0.01712 -0.00525 N4 3 0.293154 -0.186640 0.766246 11.00000 0.02625 0.02578 = 0.04076 -0.00224 0.01184 -0.00735 N5 3 0.144060 -0.235433 0.842276 11.00000 0.01776 0.01862 = 0.01779 -0.00512 -0.00012 -0.00362 N6 3 -0.061484 -0.184043 0.893210 11.00000 0.02119 0.01457 = 0.02956 -0.00235 0.00831 -0.00009 O1 4 0.847639 0.026317 0.568489 11.00000 0.01914 0.01828 = 0.02435 -0.00374 0.00277 -0.00561 O2 4 0.316644 0.021291 0.724578 11.00000 0.01712 0.03356 = 0.02307 -0.00766 0.00302 -0.00511 O3 4 0.432296 -0.274490 0.772960 11.00000 0.01690 0.03640 = 0.02364 -0.00882 0.00392 -0.00478 O4 4 -0.104308 -0.276590 0.924749 11.00000 0.02087 0.01840 = 0.02675 -0.00462 0.00298 -0.00431 CL1 5 0.630049 0.139455 0.559025 11.00000 0.02296 0.01670 = 0.02431 -0.00135 0.00270 -0.00160 CL2 5 0.381449 0.143199 0.645047 11.00000 0.01784 0.02172 = 0.03599 -0.00667 0.00328 0.00123 CL3 5 0.360494 -0.396245 0.847990 11.00000 0.01683 0.02080 = 0.03576 -0.00895 0.00112 0.00057 CL4 5 0.111741 -0.391884 0.933492 11.00000 0.02053 0.01626 = 0.03153 -0.00036 0.00262 -0.00184 MOLE 2 C27 1 0.340797 0.353156 0.916988 11.00000 0.02362 0.01691 = 0.01837 -0.00314 -0.00203 0.00133 C28 1 0.339150 0.414869 0.906544 11.00000 0.03555 0.02081 = 0.03056 -0.00086 -0.00095 -0.00023 AFIX 43 H28 2 0.404855 0.428535 0.887619 11.00000 -1.20000 AFIX 0 C29 1 0.240527 0.456005 0.924103 11.00000 0.04660 0.01843 = 0.03764 -0.00025 0.00367 0.00766 AFIX 43 H29 2 0.238952 0.497954 0.917268 11.00000 -1.20000 AFIX 0 C30 1 0.144973 0.436233 0.951392 11.00000 0.04003 0.02810 = 0.02984 -0.00337 0.00120 0.01639 AFIX 43 H30 2 0.077571 0.464579 0.963015 11.00000 -1.20000 AFIX 0 C31 1 0.147171 0.375438 0.961808 11.00000 0.02449 0.03791 = 0.02123 -0.00188 0.00340 0.00581 AFIX 43 H31 2 0.081175 0.362080 0.980767 11.00000 -1.20000 AFIX 0 C32 1 0.245053 0.333352 0.944855 11.00000 0.02595 0.02379 = 0.02065 -0.00311 0.00170 -0.00057 AFIX 43 H32 2 0.246202 0.291444 0.952321 11.00000 -1.20000 AFIX 0 C33 1 0.480165 0.252862 0.912846 11.00000 0.02040 0.01638 = 0.01587 -0.00499 -0.00105 -0.00383 C34 1 0.599992 0.229809 0.890743 11.00000 0.02016 0.01731 = 0.01599 -0.00520 -0.00062 -0.00607 C35 1 0.669173 0.171047 0.901886 11.00000 0.01895 0.01828 = 0.01900 -0.00548 -0.00218 -0.00334 C36 1 0.773016 0.171675 0.868334 11.00000 0.01467 0.02225 = 0.02135 -0.00910 0.00239 -0.00183 C37 1 0.763999 0.231096 0.838814 11.00000 0.01873 0.01910 = 0.02206 -0.00529 0.00090 -0.00343 C38 1 0.846515 0.258828 0.798414 11.00000 0.02303 0.02957 = 0.02544 -0.00720 0.00083 -0.01076 C39 1 0.867541 0.358330 0.742658 11.00000 0.04435 0.03799 = 0.04764 -0.00610 0.02064 -0.01947 AFIX 23 H39A 2 0.821650 0.379121 0.709336 11.00000 -1.20000 H39B 2 0.941874 0.334168 0.727343 11.00000 -1.20000 AFIX 0 C40 1 0.891839 0.405272 0.773590 11.00000 0.04038 0.03674 = 0.04307 -0.00005 0.01652 -0.01449 AFIX 23 H40A 2 0.817550 0.430134 0.788142 11.00000 -1.20000 H40B 2 0.936490 0.384591 0.807365 11.00000 -1.20000 AFIX 0 C41 1 0.911552 0.501538 0.710900 11.00000 0.01922 0.03091 = 0.02704 -0.00718 0.00493 -0.01047 C42 1 0.993062 0.526344 0.667083 11.00000 0.01603 0.02481 = 0.02123 -0.00742 0.00115 -0.00596 C43 1 0.984803 0.584023 0.634229 11.00000 0.01817 0.01931 = 0.02411 -0.00966 0.00130 -0.00288 C44 1 1.088860 0.582182 0.599511 11.00000 0.02133 0.01657 = 0.02061 -0.00711 0.00232 -0.00551 C45 1 1.156462 0.523739 0.613971 11.00000 0.01947 0.01994 = 0.01637 -0.00540 0.00103 -0.00465 C46 1 1.276040 0.498448 0.592411 11.00000 0.02106 0.01560 = 0.01747 -0.00613 0.00134 -0.00304 C47 1 1.407564 0.396383 0.586659 11.00000 0.02188 0.01781 = 0.02289 -0.00119 0.00582 0.00237 C48 1 1.507600 0.413932 0.562083 11.00000 0.02998 0.02139 = 0.03114 0.00054 0.00503 0.00317 AFIX 43 H48 2 1.511725 0.454973 0.557959 11.00000 -1.20000 AFIX 0 C49 1 1.601975 0.370907 0.543495 11.00000 0.02652 0.03233 = 0.03389 0.00499 0.00848 0.00288 AFIX 43 H49 2 1.670939 0.382681 0.526796 11.00000 -1.20000 AFIX 0 C50 1 1.596327 0.310973 0.549115 11.00000 0.04041 0.02648 = 0.03531 0.00090 0.01065 0.01245 AFIX 43 H50 2 1.660817 0.281959 0.535854 11.00000 -1.20000 AFIX 0 C51 1 1.497154 0.293661 0.573926 11.00000 0.04002 0.01913 = 0.04668 -0.00230 0.01038 0.00615 AFIX 43 H51 2 1.493608 0.252530 0.578085 11.00000 -1.20000 AFIX 0 C52 1 1.402276 0.335821 0.592919 11.00000 0.02895 0.02029 = 0.04363 -0.00151 0.00718 0.00040 AFIX 43 H52 2 1.333986 0.323631 0.610107 11.00000 -1.20000 AFIX 0 N7 3 0.444398 0.314489 0.898415 11.00000 0.01955 0.01422 = 0.02334 -0.00089 0.00615 -0.00191 N8 3 0.657481 0.266245 0.853268 11.00000 0.01986 0.01938 = 0.01962 -0.00395 0.00084 -0.00508 N9 3 0.805267 0.318432 0.780370 11.00000 0.03682 0.02952 = 0.06039 0.00061 0.02475 -0.00980 N10 3 0.956196 0.444004 0.735613 11.00000 0.03064 0.02998 = 0.05301 0.00004 0.01838 -0.00870 N11 3 1.097821 0.489621 0.654020 11.00000 0.01884 0.02013 = 0.02095 -0.00582 0.00323 -0.00515 N12 3 1.306327 0.436770 0.605713 11.00000 0.02116 0.01769 = 0.03253 -0.00177 0.01060 -0.00179 O5 4 0.417816 0.220504 0.940176 11.00000 0.02096 0.01662 = 0.02422 -0.00315 0.00346 -0.00492 O6 4 0.944216 0.230742 0.781538 11.00000 0.01918 0.04288 = 0.02263 -0.00845 0.00487 -0.00878 O7 4 0.812349 0.530027 0.725389 11.00000 0.01944 0.04462 = 0.02936 -0.00688 0.00611 -0.00817 O8 4 1.341499 0.529323 0.565832 11.00000 0.02126 0.01842 = 0.03060 -0.00447 0.00707 -0.00503 CL5 5 0.639704 0.111155 0.951797 11.00000 0.02682 0.01591 = 0.02430 -0.00129 0.00321 -0.00059 CL6 5 0.886016 0.108930 0.864409 11.00000 0.01887 0.02811 = 0.04242 -0.00532 0.00447 0.00443 CL7 5 0.873350 0.647904 0.635326 11.00000 0.02039 0.02530 = 0.04812 -0.00737 0.00577 0.00374 CL8 5 1.117931 0.638946 0.545647 11.00000 0.02895 0.01670 = 0.02653 -0.00114 0.00467 -0.00105 MOLE 3 C69 1 0.061140 0.086428 0.598215 11.00000 0.02492 0.03133 = 0.02046 -0.01195 -0.00254 -0.00708 AFIX 23 H69A 2 0.012592 0.061618 0.587905 11.00000 -1.20000 H69B 2 0.061103 0.120965 0.566273 11.00000 -1.20000 AFIX 0 C70 1 0.184053 0.048482 0.602200 11.00000 0.02645 0.04195 = 0.02484 -0.01598 -0.00349 -0.00238 AFIX 23 H70A 2 0.184231 0.011443 0.631118 11.00000 -1.20000 H70B 2 0.232350 0.071623 0.615451 11.00000 -1.20000 AFIX 0 C71 1 0.235635 0.030978 0.543856 11.00000 0.02768 0.04622 = 0.02184 -0.01400 -0.00129 -0.00626 AFIX 23 H71A 2 0.183286 0.011094 0.529197 11.00000 -1.20000 H71B 2 0.240802 0.068072 0.515896 11.00000 -1.20000 AFIX 0 C72 1 0.354535 -0.011091 0.546981 11.00000 0.03287 0.08470 = 0.03762 -0.03207 0.00144 0.00651 AFIX 137 H72A 2 0.408055 0.009309 0.559068 11.00000 -1.50000 H72B 2 0.382426 -0.022312 0.508732 11.00000 -1.50000 H72C 2 0.350321 -0.047580 0.575172 11.00000 -1.50000 AFIX 0 C73 1 0.060954 0.159557 0.664336 11.00000 0.02125 0.03807 = 0.03387 -0.01864 -0.00300 -0.00883 AFIX 23 H73A 2 0.028427 0.171384 0.702342 11.00000 -1.20000 H73B 2 0.144948 0.141864 0.667089 11.00000 -1.20000 AFIX 0 C74 1 0.045905 0.215956 0.619062 11.00000 0.05737 0.04973 = 0.04783 -0.01165 -0.01345 -0.02502 AFIX 23 H74A 2 -0.037770 0.233804 0.615288 11.00000 -1.20000 H74B 2 0.081493 0.205123 0.581102 11.00000 -1.20000 AFIX 0 C75 1 0.101447 0.262236 0.634948 11.00000 0.03067 0.03488 = 0.08064 -0.02335 -0.01178 -0.00539 AFIX 23 H75A 2 0.184200 0.244044 0.641056 11.00000 -1.20000 H75B 2 0.062244 0.275759 0.671333 11.00000 -1.20000 AFIX 0 PART 1 C76 1 0.088987 0.323242 0.579027 31.00000 0.11021 0.04555 = 0.11169 0.00466 -0.04474 -0.04344 AFIX 137 H76A 2 0.008187 0.337116 0.569268 31.00000 -1.50000 H76B 2 0.138535 0.310970 0.544937 31.00000 -1.50000 H76C 2 0.113186 0.356169 0.591225 31.00000 -1.50000 AFIX 0 PART 2 C76' 1 0.070549 0.321626 0.600516 -31.00000 0.04693 0.04045 = 0.05658 -0.00373 -0.00862 -0.01666 AFIX 137 H76D 2 0.096466 0.319132 0.559737 -31.00000 -1.50000 H76E 2 0.107969 0.349080 0.614095 -31.00000 -1.50000 H76F 2 -0.013757 0.336969 0.604350 -31.00000 -1.50000 AFIX 0 PART 0 C77 1 0.022382 0.060796 0.705851 11.00000 0.02225 0.04263 = 0.01927 -0.00842 -0.00297 -0.00463 AFIX 23 H77A 2 0.106441 0.045984 0.710555 11.00000 -1.20000 H77B 2 -0.014318 0.077873 0.740997 11.00000 -1.20000 AFIX 0 C78 1 -0.026770 0.007739 0.701941 11.00000 0.02412 0.04111 = 0.02388 -0.00387 -0.00427 -0.00604 AFIX 23 H78A 2 -0.001230 -0.005112 0.663695 11.00000 -1.20000 H78B 2 -0.112456 0.020487 0.704856 11.00000 -1.20000 AFIX 0 C79 1 0.011714 -0.045842 0.749826 11.00000 0.03518 0.04777 = 0.02821 0.00035 -0.00927 -0.00678 AFIX 23 H79A 2 0.097400 -0.058577 0.747095 11.00000 -1.20000 H79B 2 -0.014343 -0.033203 0.788124 11.00000 -1.20000 AFIX 0 C80 1 -0.037832 -0.098920 0.745034 11.00000 0.05476 0.04097 = 0.03420 0.00410 -0.01039 -0.01003 AFIX 137 H80A 2 -0.122678 -0.086715 0.748818 11.00000 -1.50000 H80B 2 -0.011072 -0.132621 0.775951 11.00000 -1.50000 H80C 2 -0.011709 -0.111663 0.707242 11.00000 -1.50000 AFIX 0 C81 1 -0.123522 0.136246 0.645680 11.00000 0.01943 0.03075 = 0.03174 -0.01273 -0.00783 -0.00128 AFIX 23 H81A 2 -0.131747 0.166172 0.609529 11.00000 -1.20000 H81B 2 -0.157086 0.102764 0.640527 11.00000 -1.20000 AFIX 0 C82 1 -0.194134 0.166268 0.695054 11.00000 0.02370 0.05086 = 0.03480 -0.02327 -0.00274 -0.00459 AFIX 23 H82A 2 -0.188807 0.136644 0.731435 11.00000 -1.20000 H82B 2 -0.162270 0.200184 0.700630 11.00000 -1.20000 AFIX 0 C83 1 -0.319716 0.189746 0.681735 11.00000 0.02823 0.04732 = 0.04153 -0.01884 -0.00741 -0.00027 AFIX 23 H83A 2 -0.322955 0.215573 0.643107 11.00000 -1.20000 H83B 2 -0.352208 0.154945 0.679577 11.00000 -1.20000 AFIX 0 C84 1 -0.395023 0.225669 0.725378 11.00000 0.03138 0.07183 = 0.05251 -0.03039 -0.00998 0.00879 AFIX 137 H84A 2 -0.390187 0.201133 0.764104 11.00000 -1.50000 H84B 2 -0.475555 0.236823 0.715168 11.00000 -1.50000 H84C 2 -0.368254 0.262389 0.725215 11.00000 -1.50000 AFIX 0 N14 3 0.005134 0.111127 0.653552 11.00000 0.02102 0.03098 = 0.02338 -0.01066 -0.00390 -0.00376 MOLE 4 C53 1 0.201803 0.093908 0.840517 11.00000 0.02173 0.06015 = 0.03611 -0.03048 -0.00129 -0.00846 AFIX 23 H53A 2 0.117899 0.111909 0.837794 11.00000 -1.20000 H53B 2 0.234241 0.082617 0.802303 11.00000 -1.20000 AFIX 0 C54 1 0.215976 0.037208 0.884793 11.00000 0.04804 0.06195 = 0.04556 -0.02414 -0.00792 -0.02096 AFIX 23 H54A 2 0.180932 0.047479 0.923021 11.00000 -1.20000 H54B 2 0.299525 0.018760 0.888316 11.00000 -1.20000 AFIX 0 C55 1 0.158677 -0.008036 0.867898 11.00000 0.02562 0.04709 = 0.07114 -0.03103 -0.00978 -0.00120 AFIX 23 H55A 2 0.073788 0.008629 0.869324 11.00000 -1.20000 H55B 2 0.186046 -0.013760 0.827470 11.00000 -1.20000 AFIX 0 C56 1 0.183946 -0.068320 0.906731 11.00000 0.05695 0.06305 = 0.09546 -0.02844 -0.01872 -0.01518 AFIX 137 H56A 2 0.267920 -0.083214 0.908610 11.00000 -1.50000 H56B 2 0.153256 -0.097132 0.891203 11.00000 -1.50000 H56C 2 0.147158 -0.063965 0.945728 11.00000 -1.50000 AFIX 0 C57 1 0.385826 0.115663 0.861539 11.00000 0.01804 0.04972 = 0.03148 -0.02071 -0.00434 -0.00326 AFIX 23 H57A 2 0.391743 0.085747 0.897720 11.00000 -1.20000 H57B 2 0.420103 0.148673 0.867293 11.00000 -1.20000 AFIX 0 C58 1 0.458178 0.084953 0.812305 11.00000 0.02111 0.05328 = 0.03900 -0.02869 -0.00421 -0.00156 AFIX 23 H58A 2 0.427614 0.050496 0.807026 11.00000 -1.20000 H58B 2 0.453370 0.114089 0.775599 11.00000 -1.20000 AFIX 0 C59 1 0.583454 0.062609 0.827197 11.00000 0.02535 0.05590 = 0.03596 -0.02048 -0.00558 -0.00379 AFIX 23 H59A 2 0.586171 0.037268 0.866070 11.00000 -1.20000 H59B 2 0.615094 0.097807 0.828940 11.00000 -1.20000 AFIX 0 C60 1 0.659245 0.026024 0.783495 11.00000 0.02421 0.06724 = 0.04498 -0.02742 0.00055 -0.00013 AFIX 137 H60A 2 0.631482 -0.010352 0.783442 11.00000 -1.50000 H60B 2 0.739533 0.014277 0.794110 11.00000 -1.50000 H60C 2 0.655594 0.050555 0.744751 11.00000 -1.50000 AFIX 0 C61 1 0.242447 0.192196 0.799860 11.00000 0.02883 0.05778 = 0.01847 -0.01487 -0.00303 0.00384 AFIX 23 H61A 2 0.279761 0.174960 0.764883 11.00000 -1.20000 H61B 2 0.158569 0.207052 0.794685 11.00000 -1.20000 AFIX 0 C62 1 0.291205 0.245431 0.803542 11.00000 0.04841 0.05759 = 0.02203 -0.01053 -0.00098 -0.01004 AFIX 23 H62A 2 0.376930 0.233123 0.800189 11.00000 -1.20000 H62B 2 0.265964 0.258470 0.841728 11.00000 -1.20000 AFIX 0 C63 1 0.250031 0.298770 0.754879 11.00000 0.08352 0.07792 = 0.02447 -0.00218 -0.00874 -0.02124 AFIX 23 H63A 2 0.279823 0.286266 0.716841 11.00000 -1.20000 H63B 2 0.164309 0.308790 0.756592 11.00000 -1.20000 AFIX 0 C64 1 0.289307 0.353458 0.759354 11.00000 0.09797 0.08151 = 0.04866 0.00573 -0.02107 -0.00941 AFIX 137 H64A 2 0.256364 0.367459 0.795959 11.00000 -1.50000 H64B 2 0.263437 0.385393 0.726826 11.00000 -1.50000 H64C 2 0.374099 0.343693 0.758238 11.00000 -1.50000 AFIX 0 C65 1 0.200922 0.166589 0.907400 11.00000 0.02598 0.04238 = 0.02037 -0.01711 -0.00183 -0.00363 AFIX 23 H65A 2 0.197261 0.132092 0.938972 11.00000 -1.20000 H65B 2 0.250414 0.190179 0.918960 11.00000 -1.20000 AFIX 0 C66 1 0.078806 0.206742 0.901192 11.00000 0.02791 0.05329 = 0.02483 -0.02199 -0.00192 -0.00042 AFIX 23 H66A 2 0.082447 0.244612 0.874132 11.00000 -1.20000 H66B 2 0.030659 0.185565 0.885103 11.00000 -1.20000 AFIX 0 C67 1 0.024325 0.221528 0.960446 11.00000 0.03072 0.04656 = 0.02649 -0.01742 -0.00102 -0.00278 AFIX 23 H67A 2 0.011703 0.184037 0.985673 11.00000 -1.20000 H67B 2 0.078483 0.237153 0.978737 11.00000 -1.20000 AFIX 0 C68 1 -0.090942 0.268331 0.955893 11.00000 0.03358 0.08099 = 0.03553 -0.03315 -0.00214 0.01007 AFIX 137 H68A 2 -0.079178 0.305150 0.930131 11.00000 -1.50000 H68B 2 -0.121248 0.277939 0.994468 11.00000 -1.50000 H68C 2 -0.146441 0.251968 0.940155 11.00000 -1.50000 AFIX 0 N13 3 0.258162 0.141832 0.852093 11.00000 0.02054 0.04728 = 0.02620 -0.02030 -0.00160 -0.00357 MOLE 5 C101 1 0.448522 0.321596 0.357318 11.00000 0.02479 0.05381 = 0.03450 -0.02394 -0.00271 -0.00772 AFIX 23 H10A 2 0.483879 0.304071 0.322219 11.00000 -1.20000 H10B 2 0.365099 0.338586 0.352057 11.00000 -1.20000 AFIX 0 C102 1 0.459452 0.270654 0.408954 11.00000 0.05896 0.06605 = 0.04742 -0.01812 -0.00735 -0.03155 AFIX 23 H10C 2 0.542503 0.252096 0.413957 11.00000 -1.20000 H10D 2 0.424678 0.287415 0.444520 11.00000 -1.20000 AFIX 0 C103 1 0.399900 0.222643 0.401103 11.00000 0.03663 0.05246 = 0.06238 -0.01813 -0.00977 -0.01225 AFIX 23 H10E 2 0.317127 0.241666 0.395780 11.00000 -1.20000 H10F 2 0.434710 0.206422 0.365273 11.00000 -1.20000 AFIX 0 C104 1 0.407798 0.170720 0.451099 11.00000 0.08889 0.07246 = 0.10841 0.01203 -0.05265 -0.04199 AFIX 137 H10G 2 0.489389 0.152524 0.457776 11.00000 -1.50000 H10H 2 0.372007 0.140242 0.441856 11.00000 -1.50000 H10I 2 0.367121 0.185701 0.486106 11.00000 -1.50000 AFIX 0 C105 1 0.631114 0.350403 0.370856 11.00000 0.02318 0.02911 = 0.02743 -0.00906 -0.00564 -0.00465 AFIX 23 H10J 2 0.638607 0.323939 0.409094 11.00000 -1.20000 H10K 2 0.662826 0.385600 0.372515 11.00000 -1.20000 AFIX 0 C106 1 0.704591 0.315546 0.324996 11.00000 0.02533 0.03327 = 0.03315 -0.01375 -0.00612 -0.00319 AFIX 23 H10L 2 0.680708 0.277348 0.326178 11.00000 -1.20000 H10M 2 0.692751 0.339909 0.285985 11.00000 -1.20000 AFIX 0 C107 1 0.831938 0.301680 0.336434 11.00000 0.02630 0.03830 = 0.03595 -0.01490 -0.00676 -0.00161 AFIX 23 H10N 2 0.855754 0.340216 0.333257 11.00000 -1.20000 H10O 2 0.841719 0.279954 0.376579 11.00000 -1.20000 AFIX 0 C108 1 0.910615 0.263724 0.294751 11.00000 0.02837 0.06636 = 0.05032 -0.02885 -0.00320 0.00146 AFIX 137 H10P 2 0.889143 0.224939 0.298537 11.00000 -1.50000 H10Q 2 0.991270 0.256498 0.303859 11.00000 -1.50000 H10R 2 0.902254 0.285216 0.254930 11.00000 -1.50000 AFIX 0 C109 1 0.444647 0.405606 0.411485 11.00000 0.02884 0.03931 = 0.02197 -0.01662 -0.00071 -0.00153 AFIX 23 H10S 2 0.442629 0.375056 0.446921 11.00000 -1.20000 H10T 2 0.492923 0.432414 0.418049 11.00000 -1.20000 AFIX 0 C110 1 0.322230 0.443169 0.403019 11.00000 0.03091 0.07709 = 0.04447 -0.03900 -0.00810 0.01137 AFIX 23 H11A 2 0.324509 0.477605 0.371207 11.00000 -1.20000 H11B 2 0.275483 0.418055 0.391664 11.00000 -1.20000 AFIX 0 C111 1 0.265543 0.466862 0.457524 11.00000 0.03363 0.05982 = 0.03900 -0.03019 -0.00169 -0.00166 AFIX 23 H11C 2 0.257637 0.432090 0.488094 11.00000 -1.20000 H11D 2 0.317161 0.488149 0.470832 11.00000 -1.20000 AFIX 0 C112 1 0.148123 0.509279 0.450886 11.00000 0.04240 0.10318 = 0.06183 -0.05599 -0.00759 0.01756 AFIX 137 H11E 2 0.153845 0.542661 0.419084 11.00000 -1.50000 H11F 2 0.120405 0.525447 0.486990 11.00000 -1.50000 H11G 2 0.093637 0.487359 0.442262 11.00000 -1.50000 AFIX 0 C113 1 0.486136 0.416132 0.303441 11.00000 0.04321 0.05228 = 0.01741 -0.00893 -0.00679 0.01968 AFIX 23 H11H 2 0.520134 0.393270 0.271417 11.00000 -1.20000 H11I 2 0.402001 0.431107 0.299027 11.00000 -1.20000 AFIX 0 C114 1 0.538780 0.469311 0.297450 11.00000 0.11187 0.03281 = 0.02827 0.00197 -0.00231 0.00263 AFIX 23 H11J 2 0.624140 0.455972 0.291375 11.00000 -1.20000 H11K 2 0.520001 0.487117 0.333534 11.00000 -1.20000 AFIX 0 C115 1 0.492703 0.516850 0.246375 11.00000 0.28695 0.04510 = 0.03187 0.00582 -0.03164 0.02224 AFIX 23 H11L 2 0.544209 0.505976 0.211839 11.00000 -1.20000 H11M 2 0.416090 0.510638 0.240791 11.00000 -1.20000 AFIX 0 C116 1 0.480144 0.569847 0.243904 11.00000 0.39122 0.06635 = 0.05860 0.00008 -0.02847 0.09288 AFIX 137 H11L 2 0.448085 0.581229 0.281663 11.00000 -1.50000 H11M 2 0.426779 0.591517 0.214357 11.00000 -1.50000 H11N 2 0.555220 0.580470 0.233655 11.00000 -1.50000 AFIX 0 N16 3 0.502990 0.372974 0.360838 11.00000 0.02469 0.03698 = 0.02124 -0.01272 -0.00426 0.00209 MOLE 6 C85 1 0.141621 0.403488 0.117516 11.00000 0.02659 0.02472 = 0.03489 -0.00473 -0.01369 -0.00530 AFIX 23 H85A 2 0.112878 0.367284 0.116070 11.00000 -1.20000 H85B 2 0.140312 0.427440 0.077995 11.00000 -1.20000 AFIX 0 C86 1 0.056708 0.441207 0.157746 11.00000 0.02691 0.02870 = 0.04454 -0.00968 -0.00899 -0.00396 AFIX 23 H86A 2 0.100243 0.462967 0.176106 11.00000 -1.20000 H86B 2 0.000284 0.472028 0.133929 11.00000 -1.20000 AFIX 0 C87 1 -0.009390 0.407077 0.204732 11.00000 0.04730 0.05028 = 0.02819 -0.00813 -0.00287 -0.01604 AFIX 23 H87A 2 0.037077 0.391855 0.238759 11.00000 -1.20000 H87B 2 -0.022739 0.371777 0.190780 11.00000 -1.20000 AFIX 0 C88 1 -0.128020 0.447863 0.223246 11.00000 0.03681 0.08492 = 0.03707 -0.01010 -0.00280 -0.02069 AFIX 137 H88A 2 -0.115423 0.484573 0.233859 11.00000 -1.50000 H88B 2 -0.165572 0.425736 0.256621 11.00000 -1.50000 H88C 2 -0.177747 0.458956 0.190911 11.00000 -1.50000 AFIX 0 C89 1 0.318799 0.435716 0.135060 11.00000 0.02242 0.02895 = 0.03122 -0.00751 -0.00821 -0.00684 AFIX 23 H89A 2 0.402463 0.420078 0.140460 11.00000 -1.20000 H89B 2 0.282198 0.453832 0.169675 11.00000 -1.20000 AFIX 0 C90 1 0.305517 0.485702 0.082213 11.00000 0.04020 0.03194 = 0.03560 -0.00265 -0.01330 -0.00843 AFIX 23 H90A 2 0.333834 0.467812 0.046582 11.00000 -1.20000 H90B 2 0.222568 0.506127 0.079494 11.00000 -1.20000 AFIX 0 C91 1 0.373489 0.531540 0.086738 11.00000 0.04299 0.03467 = 0.04699 -0.00058 -0.01175 -0.01602 AFIX 23 H91A 2 0.456076 0.510597 0.089953 11.00000 -1.20000 H91B 2 0.344945 0.548932 0.122620 11.00000 -1.20000 AFIX 0 C92 1 0.364259 0.582720 0.035173 11.00000 0.08238 0.04190 = 0.08163 0.01946 -0.03958 -0.03353 AFIX 137 H92A 2 0.395007 0.566022 -0.000396 11.00000 -1.50000 H92B 2 0.409023 0.611049 0.040791 11.00000 -1.50000 H92C 2 0.282807 0.604020 0.031944 11.00000 -1.50000 AFIX 0 C93 1 0.331137 0.347004 0.085061 11.00000 0.03209 0.02622 = 0.02333 -0.00933 -0.00738 -0.00488 AFIX 23 H93A 2 0.289110 0.316116 0.081825 11.00000 -1.20000 H93B 2 0.327933 0.375197 0.047767 11.00000 -1.20000 AFIX 0 C94 1 0.457079 0.315571 0.093546 11.00000 0.03144 0.04269 = 0.02763 -0.01687 -0.00643 -0.00095 AFIX 23 H94A 2 0.503144 0.346151 0.090984 11.00000 -1.20000 H94B 2 0.463130 0.290436 0.132481 11.00000 -1.20000 AFIX 0 C95 1 0.504699 0.275966 0.047384 11.00000 0.04176 0.03809 = 0.02553 -0.01418 -0.00490 -0.00794 AFIX 23 H95A 2 0.455036 0.247268 0.048837 11.00000 -1.20000 H95B 2 0.500619 0.301817 0.008770 11.00000 -1.20000 AFIX 0 C96 1 0.627854 0.240735 0.054148 11.00000 0.04635 0.05705 = 0.04379 -0.02999 -0.00518 0.00596 AFIX 137 H96A 2 0.677016 0.268626 0.054896 11.00000 -1.50000 H96B 2 0.655385 0.218726 0.021471 11.00000 -1.50000 H96C 2 0.631361 0.211911 0.090483 11.00000 -1.50000 AFIX 0 C97 1 0.279449 0.343100 0.191981 11.00000 0.02751 0.03293 = 0.02128 -0.00481 -0.00486 -0.00589 AFIX 23 H97A 2 0.361149 0.334559 0.201238 11.00000 -1.20000 H97B 2 0.231203 0.366224 0.221256 11.00000 -1.20000 AFIX 0 C98 1 0.244969 0.283607 0.197289 11.00000 0.03942 0.03153 = 0.03584 -0.00270 -0.00843 -0.00773 AFIX 23 H98A 2 0.283801 0.262548 0.164728 11.00000 -1.20000 H98B 2 0.160153 0.291193 0.195404 11.00000 -1.20000 AFIX 0 C99 1 0.279565 0.244292 0.254387 11.00000 0.03720 0.03790 = 0.02996 0.00085 0.00281 -0.00455 AFIX 23 H99A 2 0.362947 0.240424 0.257724 11.00000 -1.20000 H99B 2 0.235203 0.264021 0.286747 11.00000 -1.20000 AFIX 0 C100 1 0.257295 0.181940 0.259420 11.00000 0.05512 0.03112 = 0.05801 0.00499 0.01575 -0.00191 AFIX 137 H10U 2 0.173907 0.185365 0.259522 11.00000 -1.50000 H10V 2 0.285481 0.157034 0.295585 11.00000 -1.50000 H10W 2 0.298075 0.163044 0.226414 11.00000 -1.50000 AFIX 0 N15 3 0.267193 0.382346 0.132708 11.00000 0.02614 0.02531 = 0.02573 -0.00734 -0.00972 -0.00327 HKLF 4 REM 02sot130 in P-1 REM R1 = 0.0701 for 14788 Fo > 4sig(Fo) and 0.1288 for all 25507 data REM 1394 parameters refined using 12 restraints END WGHT 0.1085 0.4925 REM Highest difference peak 0.793, deepest hole -0.548, 1-sigma level 0.081 Q1 1 0.1485 -0.3839 0.9521 11.00000 0.05 0.79 Q2 1 0.4599 0.5086 0.2454 11.00000 0.05 0.71 Q3 1 -0.0741 0.4425 0.1763 11.00000 0.05 0.62 Q4 1 0.1805 0.3378 0.7634 11.00000 0.05 0.58 Q5 1 0.3925 -0.3884 0.8645 11.00000 0.05 0.54 Q6 1 0.6646 0.1588 0.5719 11.00000 0.05 0.50 Q7 1 -0.0189 0.0403 0.7000 11.00000 0.05 0.50 Q8 1 0.5034 0.5721 0.2343 11.00000 0.05 0.45 Q9 1 0.2773 0.2166 0.8054 11.00000 0.05 0.44 Q10 1 0.5575 0.5108 0.2459 11.00000 0.05 0.44