TITL 2006cgl0741 in P-1 CELL 0.71073 7.0558 13.6319 14.1191 106.205 95.292 104.352 ZERR 2.00 0.0003 0.0003 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N BR UNIT 40 26 4 14 MERG 2 EQIV $1 -x+1, -y, -z OMIT -3.00 55.00 OMIT 0 1 0 OMIT 0 -1 0 OMIT 0 0 1 OMIT 0 -1 1 FMAP 2 PLAN 5 SIZE 0.34 0.2 0.16 ACTA HTAB N1 N2_$1 BOND $H L.S. 6 TEMP -153.00 WGHT 0.031300 3.885400 EXTI 0.001862 FVAR 0.27412 MOLE 1 C1 1 0.547747 0.060654 -0.236540 11.00000 0.02117 0.02064 = 0.03353 0.00879 0.00663 0.00855 C2 1 0.511320 -0.045178 -0.241871 11.00000 0.02285 0.01932 = 0.02805 0.00773 0.00209 0.00441 AFIX 43 H2 2 0.462146 -0.067936 -0.188798 11.00000 -1.20000 AFIX 0 C3 1 0.618335 -0.088297 -0.395225 11.00000 0.02377 0.02949 = 0.02378 0.00257 -0.00112 0.01107 AFIX 43 H3 2 0.638237 -0.141376 -0.450185 11.00000 -1.20000 AFIX 0 C4 1 0.666623 0.016315 -0.393914 11.00000 0.02937 0.03491 = 0.02831 0.01543 0.00571 0.01279 AFIX 43 H4 2 0.723296 0.036903 -0.446382 11.00000 -1.20000 AFIX 0 C5 1 0.629830 0.091155 -0.313233 11.00000 0.02656 0.02461 = 0.04231 0.01545 0.00697 0.00790 AFIX 43 H5 2 0.661271 0.163863 -0.310684 11.00000 -1.20000 AFIX 0 C6 1 0.508519 0.136381 -0.146995 11.00000 0.02571 0.02514 = 0.03791 0.01141 0.00327 0.00532 C7 1 0.393548 0.198597 -0.146835 11.00000 0.02751 0.02504 = 0.03702 0.01166 0.00455 0.00802 C8 1 0.359494 0.276874 -0.058039 11.00000 0.03316 0.02022 = 0.03193 0.01013 0.00960 0.00977 C9 1 0.167557 0.268138 -0.037762 11.00000 0.02381 0.02648 = 0.04341 0.00734 0.00396 0.00324 AFIX 43 H9 2 0.059655 0.210920 -0.079608 11.00000 -1.20000 AFIX 0 C10 1 0.133676 0.342217 0.042792 11.00000 0.02158 0.02851 = 0.03202 0.00688 0.00344 0.01085 AFIX 43 H10 2 0.002473 0.335665 0.056307 11.00000 -1.20000 AFIX 0 C11 1 0.290828 0.426768 0.104614 11.00000 0.02302 0.02194 = 0.02520 0.01050 0.00266 0.01103 C12 1 0.483346 0.435245 0.085727 11.00000 0.02785 0.02170 = 0.02709 0.01052 0.00411 0.00696 AFIX 43 H12 2 0.591286 0.492082 0.128048 11.00000 -1.20000 AFIX 0 C13 1 0.516944 0.360100 0.004590 11.00000 0.02822 0.01913 = 0.03873 0.00959 0.01315 0.00832 AFIX 43 H13 2 0.648401 0.365608 -0.008199 11.00000 -1.20000 AFIX 0 C14 1 0.256045 0.508295 0.190575 11.00000 0.02184 0.01800 = 0.03275 0.00762 0.00741 0.01093 C15 1 0.353078 0.537425 0.283928 11.00000 0.03077 0.01607 = 0.02737 0.00647 0.01107 0.00782 C16 1 0.493406 0.483413 0.316672 11.00000 0.03593 0.01955 = 0.02142 0.00962 0.00449 0.00904 C17 1 0.431583 0.373865 0.301159 11.00000 0.03240 0.01565 = 0.02906 0.00762 0.00453 0.00712 AFIX 43 H17 2 0.297852 0.335246 0.271150 11.00000 -1.20000 AFIX 0 C18 1 0.742757 0.375469 0.368537 11.00000 0.03184 0.03501 = 0.03490 0.01781 -0.00382 0.00907 AFIX 43 H18 2 0.830803 0.337817 0.385116 11.00000 -1.20000 AFIX 0 C19 1 0.813694 0.483823 0.387994 11.00000 0.03930 0.04399 = 0.04702 0.02559 -0.01118 0.00420 AFIX 43 H19 2 0.947905 0.520660 0.418460 11.00000 -1.20000 AFIX 0 C20 1 0.686513 0.537997 0.362484 11.00000 0.03621 0.02421 = 0.03977 0.01615 -0.00539 -0.00221 AFIX 43 H20 2 0.732124 0.613094 0.376523 11.00000 -1.20000 AFIX 0 N1 3 0.544041 -0.115451 -0.320047 11.00000 0.02100 0.01732 = 0.02795 0.00640 -0.00315 0.00746 AFIX 3 H1N 2 0.515411 -0.182751 -0.322258 11.00000 -1.20000 AFIX 0 N2 3 0.554159 0.321247 0.327091 11.00000 0.04162 0.01974 = 0.02976 0.01045 0.00341 0.01234 BR1 4 0.640928 0.133537 -0.024035 11.00000 0.03060 0.02442 = 0.02593 0.01033 -0.00075 0.01093 BR2 4 0.246641 0.190327 -0.271460 11.00000 0.03447 0.03458 = 0.02753 0.01117 0.00073 0.02035 BR3 4 0.067152 0.576277 0.156105 11.00000 0.03242 0.03792 = 0.04066 0.01630 0.01099 0.02373 BR4 4 0.318054 0.650547 0.387519 11.00000 0.05522 0.02158 = 0.03239 0.00709 0.01657 0.01374 MOLE 2 BR5 4 0.966151 0.196984 0.492233 11.00000 0.03626 0.02957 = 0.03258 0.00905 0.00900 0.01302 BR6 4 0.982814 0.136313 0.299525 11.00000 0.02204 0.03003 = 0.03531 0.01190 0.00130 0.01184 BR7 4 1.004656 0.073923 0.121453 11.00000 0.06553 0.08369 = 0.03004 0.01783 0.00327 0.04398 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM 2006cgl0741 in P-1 REM R1 = 0.0402 for 4147 Fo > 4sig(Fo) and 0.0710 for all 5676 data REM 263 parameters refined using 0 restraints END WGHT 0.0315 3.7904 REM Highest difference peak 1.353, deepest hole -1.247, 1-sigma level 0.151 Q1 1 -0.0390 0.4051 0.2359 11.00000 0.05 1.35 Q2 1 0.1783 0.6262 0.3604 11.00000 0.05 1.21 Q3 1 0.9770 0.1788 0.3581 11.00000 0.05 0.93 Q4 1 0.9709 0.1224 0.1474 11.00000 0.05 0.75 Q5 1 0.4677 0.1846 -0.0963 11.00000 0.05 0.75