TITL 07skc0018pna21 in Pna2(1) CELL 0.71073 11.5504 22.2264 6.6309 90.000 90.000 90.000 ZERR 4.00 0.0007 0.0010 0.0004 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H N O UNIT 60 124 4 16 MERG 4 OMIT -3.00 55.00 OMIT 2 0 0 SHEL 7 0.77 HTAB N25 O7A EQIV_$1 x-1/2, -y+1/2, z-1 HTAB O1B O7B_$1 EQIV_$2 -x+1, -y+1, z-1/2 HTAB N25 O7B_$2 EQIV_$3 x, y, z-1 HTAB N25 O7B_$3 FMAP 2 PLAN 10 SIZE 0.04 0.10 0.18 ACTA CONF BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 2.423200 FVAR 0.81300 MOLE 1 C1 1 0.162983 0.159356 -0.150943 11.00000 0.03009 0.02217 = 0.03172 0.00234 0.00286 0.00320 C2 1 0.262585 0.190957 -0.049265 11.00000 0.02739 0.02689 = 0.02900 -0.00577 0.00040 -0.00028 AFIX 23 H2A 2 0.270375 0.231886 -0.106583 11.00000 -1.20000 H2B 2 0.335021 0.168788 -0.078393 11.00000 -1.20000 AFIX 0 C3 1 0.247536 0.195757 0.176160 11.00000 0.06614 0.03805 = 0.03389 0.00019 0.00011 -0.02658 AFIX 23 H3A 2 0.236555 0.154828 0.231868 11.00000 -1.20000 H3B 2 0.176198 0.218977 0.204296 11.00000 -1.20000 AFIX 0 C4 1 0.349271 0.225837 0.286722 11.00000 0.06449 0.03043 = 0.02800 -0.00027 -0.01002 -0.01063 AFIX 23 H4A 2 0.339240 0.220205 0.433790 11.00000 -1.20000 H4B 2 0.422148 0.205635 0.246847 11.00000 -1.20000 AFIX 0 C5 1 0.359546 0.293007 0.241729 11.00000 0.03042 0.02575 = 0.02719 -0.00219 0.00002 -0.00160 AFIX 23 H5A 2 0.387513 0.298663 0.101879 11.00000 -1.20000 H5B 2 0.282286 0.312008 0.252805 11.00000 -1.20000 AFIX 0 C6 1 0.442701 0.323425 0.387426 11.00000 0.02435 0.02054 = 0.02518 0.00347 -0.00157 0.00324 AFIX 23 H6A 2 0.520091 0.304923 0.370941 11.00000 -1.20000 H6B 2 0.416525 0.314964 0.526737 11.00000 -1.20000 AFIX 0 C7 1 0.454984 0.391270 0.363071 11.00000 0.02540 0.02329 = 0.02170 0.00158 0.00520 0.00461 O1A 4 0.074652 0.144628 -0.066792 11.00000 0.03299 0.05540 = 0.03790 -0.01059 0.00761 -0.01344 O1B 4 0.184244 0.147153 -0.342532 11.00000 0.03011 0.04019 = 0.03112 -0.00386 0.00019 -0.00588 AFIX 147 H1 2 0.127867 0.128394 -0.392033 11.00000 0.07291 AFIX 0 O7A 4 0.395850 0.418660 0.237388 11.00000 0.03290 0.02751 = 0.02302 0.00358 -0.00008 0.00367 O7B 4 0.525221 0.417364 0.485069 11.00000 0.02932 0.02264 = 0.02534 0.00110 -0.00280 -0.00092 MOLE 2 C21 1 0.099560 0.324148 -0.292536 11.00000 0.03462 0.02549 = 0.05515 0.00701 -0.00752 -0.00292 AFIX 137 H21A 2 0.105571 0.313800 -0.149253 11.00000 -1.50000 H21B 2 0.161143 0.303741 -0.367748 11.00000 -1.50000 H21C 2 0.024018 0.311279 -0.344178 11.00000 -1.50000 AFIX 0 C22 1 0.112095 0.392946 -0.318448 11.00000 0.02615 0.02528 = 0.03618 0.00386 -0.00136 -0.00054 C23 1 0.234230 0.408321 -0.233169 11.00000 0.02517 0.02325 = 0.02326 0.00472 -0.00034 0.00185 AFIX 23 H23A 2 0.239814 0.388590 -0.099670 11.00000 -1.20000 H23B 2 0.291160 0.388045 -0.321698 11.00000 -1.20000 AFIX 0 C24 1 0.277164 0.473588 -0.204842 11.00000 0.01925 0.02414 = 0.02436 0.00253 -0.00135 -0.00088 C26 1 0.012814 0.423012 -0.205076 11.00000 0.02737 0.03658 = 0.04510 0.00012 0.00265 -0.00547 AFIX 137 H26A 2 0.013725 0.466370 -0.231886 11.00000 -1.50000 H26B 2 0.021916 0.415997 -0.060030 11.00000 -1.50000 H26C 2 -0.060983 0.405986 -0.250475 11.00000 -1.50000 AFIX 0 C27 1 0.101943 0.407137 -0.544459 11.00000 0.03349 0.03604 = 0.02962 -0.00356 -0.00758 0.00027 AFIX 137 H27A 2 0.030988 0.389007 -0.598067 11.00000 -1.50000 H27B 2 0.169133 0.390628 -0.615752 11.00000 -1.50000 H27C 2 0.099230 0.450828 -0.563758 11.00000 -1.50000 AFIX 0 C28 1 0.220264 0.505644 -0.028061 11.00000 0.02925 0.02935 = 0.02973 -0.00066 0.00218 0.00014 AFIX 137 H28A 2 0.223108 0.479736 0.091425 11.00000 -1.50000 H28B 2 0.139413 0.514599 -0.061340 11.00000 -1.50000 H28C 2 0.261610 0.543249 -0.000371 11.00000 -1.50000 AFIX 0 C29 1 0.275113 0.512640 -0.392721 11.00000 0.03077 0.02340 = 0.03130 0.00231 0.00014 -0.00042 AFIX 137 H29A 2 0.321852 0.548801 -0.369868 11.00000 -1.50000 H29B 2 0.195148 0.524325 -0.422833 11.00000 -1.50000 H29C 2 0.307015 0.489995 -0.506710 11.00000 -1.50000 AFIX 0 N25 3 0.404111 0.466556 -0.147567 11.00000 0.02640 0.02190 = 0.02309 -0.00135 0.00008 -0.00303 AFIX 137 H25A 2 0.409968 0.442745 -0.036393 11.00000 0.03489 H25B 2 0.434891 0.503362 -0.120388 11.00000 0.04659 H25C 2 0.443338 0.449359 -0.251691 11.00000 0.02732 HKLF 4 REM 07skc0018pna21 in Pna2(1) REM R1 = 0.0692 for 1685 Fo > 4sig(Fo) and 0.0944 for all 2112 data REM 192 parameters refined using 1 restraints END WGHT 0.0000 2.4227 REM Highest difference peak 0.261, deepest hole -0.228, 1-sigma level 0.062 Q1 1 0.3326 0.5177 0.1582 11.00000 0.05 0.26 Q2 1 0.2247 0.2786 0.1092 11.00000 0.05 0.24 Q3 1 0.1627 0.3065 0.1177 11.00000 0.05 0.24 Q4 1 0.0016 0.4067 -0.5370 11.00000 0.05 0.24 Q5 1 0.3818 0.2628 0.6770 11.00000 0.05 0.24 Q6 1 0.3979 0.4801 0.2867 11.00000 0.05 0.24 Q7 1 0.5423 0.3396 0.3611 11.00000 0.05 0.23 Q8 1 -0.0192 0.3345 -0.5783 11.00000 0.05 0.23 Q9 1 -0.1399 0.3633 -0.4266 11.00000 0.05 0.23 Q10 1 0.3990 0.1207 -0.0328 11.00000 0.05 0.22