TITL 00SRC302 IN P2(1)/N CELL 0.71073 7.9797 16.1834 21.5337 90.000 90.409 90.000 ZERR 4.00 0.0001 0.0002 0.0003 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N P S CL IR UNIT 116 112 8 4 8 8 4 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 10 SIZE 0.04 0.04 0.32 ACTA BOND $H L.S. 4 TEMP -123.00 WGHT 0.026400 4.756600 EXTI 0.000388 FVAR 0.09087 IR1 7 0.082432 0.185079 0.321329 11.00000 0.01614 0.01592 = 0.01424 0.00056 0.00179 -0.00007 CL1 6 0.302903 0.158387 0.247790 11.00000 0.02383 0.02490 = 0.01947 0.00133 0.00780 0.00391 P1 4 0.244808 0.293411 0.444703 11.00000 0.01624 0.01962 = 0.01519 0.00005 0.00105 0.00227 S2 5 0.049484 0.469613 0.327881 11.00000 0.03010 0.01834 = 0.01824 0.00284 -0.00296 -0.00115 S1 5 0.314118 0.195205 0.393499 11.00000 0.01713 0.02134 = 0.01870 -0.00250 -0.00020 0.00382 CL2 6 -0.036594 0.497610 0.074838 11.00000 0.04927 0.03019 = 0.02465 0.01194 -0.01259 -0.00745 N1 3 0.104090 0.314213 0.306272 11.00000 0.01542 0.01675 = 0.01547 0.00249 0.00123 0.00127 N2 3 0.116163 0.357915 0.413539 11.00000 0.02278 0.01772 = 0.01800 0.00093 0.00044 0.00284 C1 1 -0.189236 0.188890 0.312938 11.00000 0.01772 0.02367 = 0.01610 0.00171 0.00542 -0.00361 C13 1 0.129929 0.169937 0.603527 11.00000 0.02565 0.02398 = 0.02403 0.00814 -0.00053 -0.00243 AFIX 43 H13 2 0.160030 0.119373 0.623045 11.00000 -1.20000 AFIX 0 C16 1 0.045246 0.318216 0.547952 11.00000 0.02711 0.02720 = 0.02395 0.00246 0.00215 0.00577 AFIX 43 H16 2 0.016670 0.369491 0.529190 11.00000 -1.20000 AFIX 0 C9 1 0.016972 0.040207 0.424485 11.00000 0.03335 0.02294 = 0.02788 0.00711 0.00284 -0.00463 AFIX 33 H9A 2 -0.010913 0.068984 0.463098 11.00000 -1.50000 H9B 2 0.138981 0.035410 0.421053 11.00000 -1.50000 H9C 2 -0.033082 -0.015089 0.424784 11.00000 -1.50000 AFIX 0 C29 1 0.075929 0.352230 0.248481 11.00000 0.01421 0.02120 = 0.01999 0.00336 -0.00202 -0.00428 C26 1 0.007296 0.442619 0.142428 11.00000 0.02690 0.02774 = 0.01903 0.00956 -0.00164 -0.00649 C15 1 -0.021802 0.297178 0.604661 11.00000 0.02767 0.04424 = 0.02050 -0.00239 0.00322 0.00770 AFIX 43 H15 2 -0.096628 0.333887 0.624869 11.00000 -1.20000 AFIX 0 C27 1 0.051553 0.359850 0.137783 11.00000 0.03079 0.02757 = 0.01515 0.00109 0.00057 -0.00484 AFIX 43 H27 2 0.061611 0.334927 0.098041 11.00000 -1.20000 AFIX 0 C12 1 0.197592 0.189992 0.546281 11.00000 0.02204 0.01902 = 0.01856 -0.00071 0.00020 0.00202 AFIX 43 H12 2 0.272742 0.153164 0.526361 11.00000 -1.20000 AFIX 0 C6 1 -0.289500 0.264052 0.296425 11.00000 0.01889 0.03116 = 0.03083 0.00150 -0.00067 0.00398 AFIX 33 H6A 2 -0.318527 0.294046 0.334393 11.00000 -1.50000 H6B 2 -0.392334 0.247332 0.274678 11.00000 -1.50000 H6C 2 -0.223260 0.299972 0.269399 11.00000 -1.50000 AFIX 0 C22 1 0.514358 0.391205 0.416724 11.00000 0.02391 0.02721 = 0.04376 -0.00186 0.00803 0.00014 AFIX 43 H22 2 0.475568 0.385456 0.375136 11.00000 -1.20000 AFIX 0 C18 1 0.494350 0.358446 0.524056 11.00000 0.02278 0.02993 = 0.03909 -0.00715 -0.00418 0.00176 AFIX 43 H18 2 0.441167 0.329687 0.556942 11.00000 -1.20000 AFIX 0 C17 1 0.433030 0.350685 0.464100 11.00000 0.01543 0.02000 = 0.03302 -0.00806 0.00444 0.00025 C19 1 0.631885 0.407483 0.536637 11.00000 0.02950 0.04060 = 0.05902 -0.01565 -0.01980 0.00516 AFIX 43 H19 2 0.672245 0.412696 0.578063 11.00000 -1.20000 AFIX 0 C14 1 0.020045 0.222453 0.632151 11.00000 0.02458 0.03399 = 0.01867 0.00003 0.00299 -0.00614 AFIX 43 H14 2 -0.027522 0.207612 0.670899 11.00000 -1.20000 AFIX 0 C11 1 0.154108 0.264790 0.518292 11.00000 0.01597 0.02251 = 0.01695 -0.00066 0.00031 -0.00453 C20 1 0.709851 0.448418 0.489758 11.00000 0.01587 0.02408 = 0.10475 -0.01319 -0.00916 0.00320 AFIX 43 H20 2 0.803845 0.482600 0.498565 11.00000 -1.20000 AFIX 0 C10 1 -0.202645 0.204137 0.433402 11.00000 0.01900 0.03484 = 0.02362 -0.00400 0.00587 -0.00192 AFIX 33 H10A 2 -0.152861 0.176119 0.469415 11.00000 -1.50000 H10B 2 -0.325035 0.200168 0.435404 11.00000 -1.50000 H10C 2 -0.169322 0.262421 0.433605 11.00000 -1.50000 AFIX 0 C23 1 0.097635 0.368513 0.353011 11.00000 0.01642 0.01467 = 0.01951 0.00179 0.00199 -0.00081 C24 1 0.037675 0.436302 0.251802 11.00000 0.01757 0.01768 = 0.02135 -0.00075 -0.00018 -0.00135 C25 1 -0.000117 0.482295 0.198719 11.00000 0.02784 0.01631 = 0.02633 0.00636 -0.00324 -0.00201 AFIX 43 H25 2 -0.029904 0.539010 0.201417 11.00000 -1.20000 AFIX 0 C2 1 -0.123676 0.129232 0.270241 11.00000 0.02147 0.02016 = 0.01904 0.00007 0.00140 -0.00612 C28 1 0.081134 0.313409 0.190870 11.00000 0.02489 0.01739 = 0.02184 0.00229 -0.00025 -0.00135 AFIX 43 H28 2 0.104582 0.255994 0.187946 11.00000 -1.20000 AFIX 0 C7 1 -0.150329 0.126318 0.201287 11.00000 0.03691 0.03416 = 0.02011 -0.00205 -0.00425 -0.00505 AFIX 33 H7A 2 -0.090154 0.078874 0.184050 11.00000 -1.50000 H7B 2 -0.107962 0.177353 0.182595 11.00000 -1.50000 H7C 2 -0.270295 0.120820 0.192142 11.00000 -1.50000 AFIX 0 C8 1 0.039731 -0.010076 0.279675 11.00000 0.03277 0.02556 = 0.03484 -0.00673 0.00748 -0.00247 AFIX 33 H8A 2 0.031594 -0.007950 0.234271 11.00000 -1.50000 H8B 2 -0.020316 -0.058762 0.294919 11.00000 -1.50000 H8C 2 0.157832 -0.013539 0.292201 11.00000 -1.50000 AFIX 0 C4 1 -0.050345 0.088042 0.370287 11.00000 0.02112 0.02292 = 0.02261 0.00231 0.00124 -0.00539 C5 1 -0.142805 0.164077 0.375182 11.00000 0.01351 0.02265 = 0.02039 0.00143 0.00334 -0.00636 C3 1 -0.036393 0.066212 0.306565 11.00000 0.01972 0.02142 = 0.02217 0.00181 0.00292 -0.00664 C21 1 0.652631 0.440321 0.429658 11.00000 0.02642 0.02353 = 0.08071 0.00607 0.01701 0.00044 AFIX 43 H21 2 0.707960 0.468436 0.396950 11.00000 -1.20000 HKLF 4 REM 00SRC302 IN P2(1)/N REM R1 = 0.0271 for 4306 Fo > 4sig(Fo) and 0.0337 for all 4898 data REM 335 parameters refined using 0 restraints END WGHT 0.0255 4.9642 REM Highest difference peak 1.409, deepest hole -0.993, 1-sigma level 0.115 Q1 1 0.2546 0.3168 0.5363 11.00000 0.05 1.41 Q2 1 0.2589 0.1849 0.3135 11.00000 0.05 0.93 Q3 1 -0.2021 0.1811 0.1882 11.00000 0.05 0.69 Q4 1 -0.2220 0.0839 0.1920 11.00000 0.05 0.60 Q5 1 -0.0958 0.1880 0.3289 11.00000 0.05 0.59 Q6 1 -0.0730 0.0174 0.4447 11.00000 0.05 0.59 Q7 1 -0.0286 0.1169 0.1803 11.00000 0.05 0.57 Q8 1 -0.2944 0.2772 0.2478 11.00000 0.05 0.56 Q9 1 -0.2574 0.2622 0.2600 11.00000 0.05 0.55 Q10 1 0.1077 -0.0338 0.3043 11.00000 0.05 0.55