TITL 02SRC154 in C2/c CELL 0.71073 26.8598 10.0338 22.9758 90.000 124.152 90.000 ZERR 8.00 0.0029 0.0009 0.0029 0.000 0.011 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O P BR UNIT 264 200 8 16 8 8 MERG 2 OMIT -3.00 55.00 OMIT 0 0 2 FMAP 2 PLAN 10 SIZE 0.01 0.06 0.10 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.038500 22.482401 FVAR 0.09411 H35 2 -0.055910 0.093587 -0.013032 11.00000 0.00861 H36 2 -0.067327 0.011246 0.024378 11.00000 0.07785 MOLE 1 BR1 6 0.154362 0.160554 0.032127 11.00000 0.03636 0.02387 = 0.03655 0.00035 0.01613 0.00107 MOLE 2 C1 1 0.103167 0.250485 0.194855 11.00000 0.02777 0.02063 = 0.02660 0.00007 0.00954 0.00450 C2 1 0.073254 0.140914 0.199661 11.00000 0.03022 0.02200 = 0.02726 -0.00009 0.01152 0.00156 AFIX 43 H2 2 0.088103 0.105079 0.244880 11.00000 -1.20000 AFIX 0 C3 1 0.023721 0.083080 0.142408 11.00000 0.03195 0.01822 = 0.02923 0.00140 0.01514 -0.00142 C4 1 -0.008199 -0.031658 0.150769 11.00000 0.03091 0.02758 = 0.03122 -0.00366 0.01123 -0.00330 AFIX 137 H4A 2 0.012949 -0.055022 0.200657 11.00000 -1.50000 H4B 2 -0.008633 -0.108814 0.124334 11.00000 -1.50000 H4C 2 -0.049618 -0.005569 0.132740 11.00000 -1.50000 AFIX 0 C5 1 0.002569 0.130018 0.073733 11.00000 0.02231 0.02262 = 0.03018 -0.00928 0.00687 0.00066 C6 1 0.033914 0.237433 0.066712 11.00000 0.02859 0.02037 = 0.02674 -0.00365 0.00992 0.00326 C7 1 0.016569 0.281822 -0.003179 11.00000 0.02865 0.02343 = 0.02905 -0.00223 0.01003 0.00430 C8 1 0.049036 0.397406 -0.008238 11.00000 0.02988 0.01511 = 0.03154 0.00360 0.01276 0.00934 C9 1 0.034835 0.437086 -0.073638 11.00000 0.03281 0.02790 = 0.03604 0.00385 0.01488 0.00524 AFIX 43 H9 2 0.005194 0.390183 -0.114720 11.00000 -1.20000 AFIX 0 C10 1 0.064253 0.546235 -0.078909 11.00000 0.04536 0.02952 = 0.03175 0.00555 0.01852 0.00789 AFIX 43 H10 2 0.055986 0.571138 -0.123416 11.00000 -1.20000 AFIX 0 C11 1 0.105298 0.618098 -0.019710 11.00000 0.04627 0.02238 = 0.05047 0.00300 0.03025 -0.00137 AFIX 43 H11 2 0.124077 0.694126 -0.024034 11.00000 -1.20000 AFIX 0 C12 1 0.119475 0.580696 0.046032 11.00000 0.03211 0.02318 = 0.03745 0.00340 0.01714 0.00399 AFIX 43 H12 2 0.147686 0.630774 0.086603 11.00000 -1.20000 AFIX 0 C13 1 0.091838 0.468687 0.051918 11.00000 0.02635 0.02025 = 0.02793 0.00130 0.01100 0.00291 C14 1 0.109462 0.423471 0.121442 11.00000 0.02383 0.01782 = 0.03178 -0.00334 0.00890 0.00156 C15 1 0.082111 0.298597 0.127442 11.00000 0.02615 0.01812 = 0.02977 0.00044 0.01195 0.00236 C16 1 0.147486 0.463876 0.304749 11.00000 0.03222 0.01733 = 0.02680 0.00363 0.01456 0.00157 C17 1 0.183454 0.508520 0.373686 11.00000 0.03121 0.02411 = 0.02812 0.00463 0.00839 0.00056 AFIX 43 H17 2 0.219700 0.463155 0.406830 11.00000 -1.20000 AFIX 0 C18 1 0.166022 0.620284 0.393906 11.00000 0.02851 0.02001 = 0.03651 -0.00535 0.01200 -0.00482 AFIX 43 H18 2 0.190421 0.651152 0.441076 11.00000 -1.20000 AFIX 0 C19 1 0.114170 0.685592 0.346411 11.00000 0.03784 0.02421 = 0.03724 -0.00062 0.02036 0.00313 AFIX 43 H19 2 0.102806 0.761842 0.360860 11.00000 -1.20000 AFIX 0 C20 1 0.078057 0.642955 0.277965 11.00000 0.03186 0.02619 = 0.04119 0.00727 0.01842 0.00403 AFIX 43 H20 2 0.042327 0.690311 0.245186 11.00000 -1.20000 AFIX 0 C21 1 0.093956 0.530353 0.256834 11.00000 0.03406 0.02307 = 0.03821 -0.00317 0.01866 -0.00334 AFIX 43 H21 2 0.068488 0.498684 0.209932 11.00000 -1.20000 AFIX 0 C22 1 0.233939 0.333393 0.276973 11.00000 0.02981 0.01351 = 0.02743 0.00166 0.01135 0.00043 C23 1 0.280381 0.412975 0.326576 11.00000 0.03146 0.02060 = 0.02876 0.00019 0.01602 -0.00015 AFIX 43 H23 2 0.275707 0.464361 0.357941 11.00000 -1.20000 AFIX 0 C24 1 0.333747 0.418320 0.330869 11.00000 0.03930 0.01782 = 0.02989 0.00321 0.01029 -0.00014 AFIX 43 H24 2 0.365360 0.474824 0.364476 11.00000 -1.20000 AFIX 0 C25 1 0.341251 0.341122 0.286075 11.00000 0.02888 0.02607 = 0.04088 0.00835 0.01505 0.00524 AFIX 43 H25 2 0.378392 0.342780 0.290006 11.00000 -1.20000 AFIX 0 C26 1 0.294473 0.261761 0.235689 11.00000 0.03969 0.02280 = 0.04012 0.00200 0.02208 0.00360 AFIX 43 H26 2 0.299437 0.209770 0.204726 11.00000 -1.20000 AFIX 0 C27 1 0.240751 0.258033 0.230361 11.00000 0.03690 0.02253 = 0.03304 0.00114 0.01354 -0.00124 AFIX 43 H27 2 0.208474 0.204712 0.195309 11.00000 -1.20000 AFIX 0 C28 1 0.185817 0.190071 0.342067 11.00000 0.02685 0.02085 = 0.02889 -0.00267 0.01238 -0.00192 C29 1 0.160654 0.193159 0.380384 11.00000 0.03072 0.01961 = 0.03604 -0.00004 0.01433 0.00140 AFIX 43 H29 2 0.135870 0.265879 0.375352 11.00000 -1.20000 AFIX 0 C30 1 0.171629 0.089464 0.426497 11.00000 0.03592 0.02583 = 0.03665 0.00015 0.01914 -0.00121 AFIX 43 H30 2 0.154097 0.090830 0.452694 11.00000 -1.20000 AFIX 0 C31 1 0.208121 -0.015309 0.433931 11.00000 0.03696 0.02164 = 0.03142 0.00245 0.01149 0.00084 AFIX 43 H31 2 0.215632 -0.085970 0.465405 11.00000 -1.20000 AFIX 0 C32 1 0.233650 -0.018384 0.396302 11.00000 0.03300 0.02321 = 0.04182 0.00128 0.01296 0.00609 AFIX 43 H32 2 0.258929 -0.090610 0.402093 11.00000 -1.20000 AFIX 0 C33 1 0.222544 0.084162 0.349685 11.00000 0.03221 0.02123 = 0.03110 0.00105 0.01337 -0.00054 AFIX 43 H33 2 0.239873 0.081942 0.323274 11.00000 -1.20000 AFIX 0 N1 3 -0.045855 0.073695 0.018125 11.00000 0.03986 0.03030 = 0.03086 0.00208 0.01378 -0.00176 O1 4 -0.023934 0.229872 -0.057554 11.00000 0.03497 0.03015 = 0.02733 -0.00271 0.00940 -0.00217 O2 4 0.145019 0.485453 0.174907 11.00000 0.03435 0.02254 = 0.03206 0.00003 0.01145 -0.00280 P1 5 0.166977 0.316564 0.275999 11.00000 0.02889 0.01989 = 0.02696 -0.00006 0.01136 -0.00032 HKLF 4 1.0 1.00 -2.00 0.00 1.00 0.00 0.00 -1.00 1.00 1.00 REM 02SRC154 in C2/c REM R1 = 0.0486 for 2378 Fo > 4sig(Fo) and 0.0721 for all 3107 data REM 352 parameters refined using 0 restraints END WGHT 0.0372 22.8112 REM Highest difference peak 0.499, deepest hole -0.422, 1-sigma level 0.084 Q1 1 0.1519 0.5151 0.0299 11.00000 0.05 0.50 Q2 1 0.0996 0.1565 -0.0302 11.00000 0.05 0.45 Q3 1 0.2050 0.1621 0.0927 11.00000 0.05 0.41 Q4 1 0.2426 0.1647 0.4107 11.00000 0.05 0.34 Q5 1 0.1612 0.0183 0.2703 11.00000 0.05 0.33 Q6 1 0.1961 0.6572 0.5108 11.00000 0.05 0.33 Q7 1 0.0231 0.1661 0.1584 11.00000 0.05 0.32 Q8 1 0.3585 0.1872 0.2085 11.00000 0.05 0.32 Q9 1 0.1236 0.1474 0.0481 11.00000 0.05 0.31 Q10 1 0.2552 0.6541 0.4605 11.00000 0.05 0.30