TITL 01ESP002 IN P212121 CELL 0.71073 8.4889 11.5350 31.9275 90 90 90 ZERR 4 0.0002 0.0002 0.0006 0 0 0 LATT -1 SYMM 1/2+X, 1/2-Y, -Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2-X, -Y, 1/2+Z SFAC C H N O CL UNIT 104 132 16 48 4 SHEL 7 0.84 ACTA TEMP -153 SIZE 0.1 0.05 0.05 HTAB HTAB N4 O5 FMAP 2 PLAN 55 BOND L.S. 4 WGHT 0.056700 EXTI 0.006684 FVAR 0.24013 N1 3 -0.056282 -0.240854 0.365654 11.00000 0.02388 0.02142 = 0.02283 0.00046 0.00362 0.00593 N2 3 0.005423 -0.351087 0.372333 11.00000 0.02297 0.01693 = 0.02915 -0.00117 0.00018 0.00322 N3 3 0.243604 -0.542574 0.317302 11.00000 0.02435 0.02118 = 0.02601 -0.00346 -0.00027 -0.00001 N4 3 0.325035 -0.644408 0.319501 11.00000 0.02949 0.02445 = 0.02407 -0.00025 0.00641 0.00648 AFIX 43 H4A 2 0.318460 -0.688816 0.341844 11.00000 -1.20000 AFIX 0 O1 4 -0.223954 -0.102283 0.385297 11.00000 0.02992 0.02487 = 0.03321 0.00061 0.00615 0.00623 O2 4 -0.223418 -0.271210 0.421415 11.00000 0.03029 0.02571 = 0.02793 0.00099 0.00451 -0.00042 O3 4 0.431484 -0.621766 0.253865 11.00000 0.03640 0.03746 = 0.02939 0.00090 0.00630 0.00528 O4 4 0.491419 -0.774556 0.296233 11.00000 0.03282 0.02925 = 0.03911 -0.00332 0.01149 0.01083 O5 4 0.159413 -0.686401 0.390002 11.00000 0.02286 0.01578 = 0.03406 0.00023 0.00170 -0.00071 O6 4 -0.101318 -0.705787 0.394931 11.00000 0.02779 0.03394 = 0.15012 -0.00999 -0.00125 -0.00581 O7 4 0.424357 -0.540610 0.405990 11.00000 0.02060 0.02171 = 0.02859 -0.00064 0.00401 0.00054 O8 4 0.442785 -0.358204 0.380550 11.00000 0.03141 0.03383 = 0.04418 0.01063 -0.00111 -0.00745 O9 4 0.107746 -0.539693 0.481317 11.00000 0.02439 0.01917 = 0.02904 -0.00011 0.00623 -0.00074 O10 4 0.040795 -0.724670 0.492589 11.00000 0.04289 0.02135 = 0.11772 0.01584 0.02755 0.00036 O11 4 0.397372 -0.408953 0.492499 11.00000 0.02798 0.01569 = 0.03086 0.00198 -0.00335 -0.00379 O12 4 0.582556 -0.410920 0.542896 11.00000 0.03552 0.03260 = 0.03791 0.00465 -0.01077 -0.00026 CL1 5 0.196005 0.087148 0.239597 11.00000 0.05450 0.04055 = 0.03335 0.01266 0.00360 -0.00614 C1 1 0.161080 -0.129700 0.336600 11.00000 0.02462 0.02838 = 0.02049 0.00115 -0.00396 0.00247 AFIX 43 H1 2 0.226460 -0.158285 0.358430 11.00000 -1.20000 AFIX 0 C2 1 0.221528 -0.053987 0.307055 11.00000 0.02710 0.02621 = 0.02999 -0.00443 0.00179 0.00061 AFIX 43 H2 2 0.328966 -0.031110 0.308081 11.00000 -1.20000 AFIX 0 C3 1 0.122760 -0.011998 0.275905 11.00000 0.04149 0.02403 = 0.01886 0.00230 0.00259 -0.00330 C4 1 -0.031713 -0.046629 0.273347 11.00000 0.03671 0.02420 = 0.02256 0.00111 -0.00183 0.00891 AFIX 43 H4 2 -0.097582 -0.017532 0.251711 11.00000 -1.20000 AFIX 0 C5 1 -0.091094 -0.124320 0.302517 11.00000 0.02467 0.02352 = 0.02664 -0.00259 -0.00176 0.00151 AFIX 43 H5 2 -0.197145 -0.150056 0.300559 11.00000 -1.20000 AFIX 0 C6 1 0.003860 -0.163795 0.334171 11.00000 0.02298 0.01911 = 0.02500 -0.00024 0.00329 -0.00012 C7 1 -0.174549 -0.209514 0.393692 11.00000 0.02730 0.02238 = 0.02092 -0.00552 -0.00063 0.00332 C8 1 -0.366605 -0.067365 0.407778 11.00000 0.02889 0.03668 = 0.02909 -0.00546 0.00510 0.01369 AFIX 23 H8A 2 -0.345200 -0.061213 0.438178 11.00000 -1.20000 H8B 2 -0.451482 -0.124982 0.403431 11.00000 -1.20000 AFIX 0 C9 1 -0.414378 0.048452 0.390364 11.00000 0.04435 0.04569 = 0.05316 0.00680 0.01139 0.02007 AFIX 33 H9A 2 -0.509234 0.075760 0.404812 11.00000 -1.50000 H9B 2 -0.436252 0.040848 0.360351 11.00000 -1.50000 H9C 2 -0.328802 0.104274 0.394573 11.00000 -1.50000 AFIX 0 C10 1 0.092326 -0.393789 0.343328 11.00000 0.01914 0.02258 = 0.02065 -0.00091 -0.00222 -0.00057 AFIX 43 H10 2 0.110059 -0.351747 0.318180 11.00000 -1.20000 AFIX 0 C11 1 0.163624 -0.507564 0.349363 11.00000 0.01487 0.02059 = 0.02404 -0.00344 -0.00471 -0.00168 C12 1 0.417188 -0.676021 0.286203 11.00000 0.02199 0.02732 = 0.03347 -0.00747 -0.00760 0.00364 C13 1 0.614817 -0.813787 0.267121 11.00000 0.04455 0.03588 = 0.04759 -0.00713 0.01340 0.01712 AFIX 23 H13A 2 0.592814 -0.784134 0.238617 11.00000 -1.20000 H13B 2 0.616379 -0.899547 0.265979 11.00000 -1.20000 AFIX 0 C14 1 0.770099 -0.769844 0.281861 11.00000 0.04339 0.03528 = 0.04639 0.00091 0.01451 0.00416 AFIX 33 H14A 2 0.852960 -0.795987 0.262689 11.00000 -1.50000 H14B 2 0.791319 -0.799698 0.310039 11.00000 -1.50000 H14C 2 0.768243 -0.684918 0.282559 11.00000 -1.50000 AFIX 0 C15 1 0.146056 -0.561871 0.392167 11.00000 0.02222 0.01330 = 0.03020 -0.00296 0.00279 0.00600 AFIX 13 H15 2 0.039527 -0.541849 0.403411 11.00000 -1.20000 AFIX 0 C16 1 0.024228 -0.749129 0.390954 11.00000 0.03315 0.02116 = 0.03732 -0.00424 -0.00670 -0.00460 C17 1 0.058994 -0.875139 0.387321 11.00000 0.03908 0.02139 = 0.04557 -0.00186 0.00164 -0.00961 AFIX 33 H17A 2 0.172919 -0.886483 0.384520 11.00000 -1.50000 H17B 2 0.005609 -0.906641 0.362600 11.00000 -1.50000 H17C 2 0.021355 -0.915300 0.412450 11.00000 -1.50000 AFIX 0 C18 1 0.270071 -0.516290 0.422382 11.00000 0.01576 0.02160 = 0.02369 -0.00428 0.00247 0.00237 AFIX 13 H18 2 0.257226 -0.430515 0.425385 11.00000 -1.20000 AFIX 0 C19 1 0.499499 -0.453102 0.384847 11.00000 0.02650 0.03461 = 0.02216 0.00131 0.00029 -0.00765 C20 1 0.651931 -0.494233 0.367509 11.00000 0.03112 0.05029 = 0.04089 -0.00703 0.01080 -0.01380 AFIX 33 H20A 2 0.669158 -0.575053 0.375791 11.00000 -1.50000 H20B 2 0.737670 -0.446005 0.378412 11.00000 -1.50000 H20C 2 0.649543 -0.488781 0.336885 11.00000 -1.50000 AFIX 0 C21 1 0.261214 -0.572080 0.465398 11.00000 0.01757 0.01579 = 0.02988 -0.00020 0.00190 0.00233 AFIX 13 H21 2 0.266098 -0.658265 0.462271 11.00000 -1.20000 AFIX 0 C22 1 0.005523 -0.623807 0.492069 11.00000 0.02336 0.02765 = 0.03478 0.00505 -0.00038 -0.00521 C23 1 -0.152640 -0.574007 0.501320 11.00000 0.02757 0.03447 = 0.05772 -0.00006 0.00809 -0.00728 AFIX 33 H23A 2 -0.147974 -0.489344 0.499082 11.00000 -1.50000 H23B 2 -0.184427 -0.595715 0.529767 11.00000 -1.50000 H23C 2 -0.229551 -0.604205 0.481196 11.00000 -1.50000 AFIX 0 C24 1 0.388404 -0.533217 0.495215 11.00000 0.02636 0.01514 = 0.02700 0.00207 0.00139 0.00118 AFIX 23 H24A 2 0.362318 -0.557179 0.524170 11.00000 -1.20000 H24B 2 0.490638 -0.568355 0.487376 11.00000 -1.20000 AFIX 0 C25 1 0.507991 -0.358415 0.517173 11.00000 0.02264 0.02406 = 0.02766 -0.00489 0.00671 -0.00297 C26 1 0.526312 -0.232411 0.507234 11.00000 0.03797 0.02297 = 0.03303 -0.00423 0.00546 -0.00706 AFIX 33 H26A 2 0.451962 -0.210793 0.485090 11.00000 -1.50000 H26B 2 0.634179 -0.217515 0.497712 11.00000 -1.50000 H26C 2 0.504800 -0.186372 0.532389 11.00000 -1.50000 AFIX 0 HKLF 4 REM 01ESP002 IN P212121 REM R1 = 0.0498 for 3997 Fo > 4sig(Fo) and 0.0784 for all 5286 data REM 389 parameters refined using 0 restraints END WGHT 0.0563 0.0000 REM Highest difference peak 0.435, deepest hole -0.259, 1-sigma level 0.056 Q1 1 -0.4458 -0.1869 0.3299 11.00000 0.05 0.43 Q2 1 -0.1588 -0.5138 0.5234 11.00000 0.05 0.32 Q3 1 -0.0471 -0.9100 0.3843 11.00000 0.05 0.28 Q4 1 0.5872 -0.2068 0.5299 11.00000 0.05 0.28 Q5 1 -0.2031 -0.5177 0.4715 11.00000 0.05 0.26 Q6 1 -0.2645 0.2075 0.4031 11.00000 0.05 0.23 Q7 1 -0.2299 -0.6402 0.5061 11.00000 0.05 0.23 Q8 1 0.0435 -0.6872 0.5144 11.00000 0.05 0.22 Q9 1 0.1321 -0.9045 0.4168 11.00000 0.05 0.19 Q10 1 0.5979 -0.2229 0.4828 11.00000 0.05 0.19 Q11 1 -0.1445 -0.6989 0.4010 11.00000 0.05 0.19 Q12 1 0.5837 -0.6133 0.3071 11.00000 0.05 0.18 Q13 1 0.8887 -0.8033 0.2686 11.00000 0.05 0.18 Q14 1 0.1143 -0.8828 0.3632 11.00000 0.05 0.18 Q15 1 0.4453 -0.3817 0.3992 11.00000 0.05 0.18 Q16 1 0.5983 -1.0020 0.2598 11.00000 0.05 0.18 Q17 1 -0.3849 -0.1018 0.3549 11.00000 0.05 0.18 Q18 1 -0.3015 -0.6891 0.5154 11.00000 0.05 0.18 Q19 1 -0.0716 -0.6965 0.3758 11.00000 0.05 0.17 Q20 1 0.7312 -0.9686 0.2718 11.00000 0.05 0.17 Q21 1 0.0990 0.1916 0.2347 11.00000 0.05 0.17 Q22 1 0.3964 -0.5945 0.2502 11.00000 0.05 0.17 Q23 1 -0.0643 -0.0169 0.2264 11.00000 0.05 0.17 Q24 1 0.2389 -0.4964 0.3459 11.00000 0.05 0.17 Q25 1 0.0241 -0.3034 0.2787 11.00000 0.05 0.17 Q26 1 0.7498 -0.4853 0.3978 11.00000 0.05 0.17 Q27 1 0.5505 -0.2872 0.4730 11.00000 0.05 0.17 Q28 1 0.4529 -0.1005 0.2935 11.00000 0.05 0.16 Q29 1 -0.0611 -0.0144 0.2657 11.00000 0.05 0.16 Q30 1 -0.5950 0.2200 0.3985 11.00000 0.05 0.16 Q31 1 0.2035 -0.3199 0.3156 11.00000 0.05 0.16 Q32 1 0.4275 -0.1374 0.3309 11.00000 0.05 0.16 Q33 1 -0.4623 -0.2292 0.4178 11.00000 0.05 0.16 Q34 1 0.7632 -0.7266 0.3137 11.00000 0.05 0.16 Q35 1 0.0371 -0.7185 0.4814 11.00000 0.05 0.16 Q36 1 0.6802 -0.4994 0.3791 11.00000 0.05 0.16 Q37 1 0.2438 -0.1560 0.3406 11.00000 0.05 0.16 Q38 1 0.2906 -0.1573 0.4759 11.00000 0.05 0.16 Q39 1 0.2362 -0.9613 0.3892 11.00000 0.05 0.16 Q40 1 0.9736 -0.8296 0.2737 11.00000 0.05 0.16 Q41 1 0.0080 -0.3800 0.3440 11.00000 0.05 0.15 Q42 1 -0.0831 -0.2160 0.3853 11.00000 0.05 0.15 Q43 1 0.7391 -0.8548 0.2754 11.00000 0.05 0.15 Q44 1 -0.5202 0.0583 0.3899 11.00000 0.05 0.15 Q45 1 0.6946 -0.3637 0.5497 11.00000 0.05 0.15 Q46 1 0.4328 -0.5610 0.3624 11.00000 0.05 0.15 Q47 1 0.2375 -0.5502 0.2906 11.00000 0.05 0.15 Q48 1 0.2235 -0.6759 0.2909 11.00000 0.05 0.15 Q49 1 0.2046 -0.2679 0.3456 11.00000 0.05 0.15 Q50 1 0.1876 -0.4926 0.3358 11.00000 0.05 0.15 Q51 1 0.3314 -0.1223 0.4581 11.00000 0.05 0.15 Q52 1 0.3217 -0.1386 0.4681 11.00000 0.05 0.15 Q53 1 0.4502 -0.7089 0.3467 11.00000 0.05 0.15 Q54 1 0.8311 -0.4301 0.3399 11.00000 0.05 0.15 Q55 1 -0.0197 -0.3045 0.3697 11.00000 0.05 0.15