TITL 2009src0013pbca in Pbca CELL 0.71073 15.5741 14.8047 18.4602 90.000 90.000 90.000 ZERR 16.00 0.0006 0.0004 0.0008 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O ZN UNIT 120 152 72 8 16 MERG 2 OMIT -3.00 55.00 OMIT 2 1 0 OMIT 1 2 1 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.10 0.22 0.38 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.047900 2.630000 FVAR 0.21500 0.79066 PART 1 C52 1 0.268915 1.161136 0.606888 21.00000 0.04595 AFIX 43 H52 2 0.290567 1.189168 0.649423 21.00000 -1.20000 AFIX 0 C54 1 0.148229 1.136512 0.527021 21.00000 0.05906 AFIX 137 H54A 2 0.193404 1.112456 0.495501 21.00000 -1.50000 H54B 2 0.119515 1.187032 0.502735 21.00000 -1.50000 H54C 2 0.106245 1.088919 0.537358 21.00000 -1.50000 AFIX 0 C55 1 0.127210 1.212053 0.643429 21.00000 0.10552 AFIX 137 H55A 2 0.158909 1.228640 0.687316 21.00000 -1.50000 H55B 2 0.080140 1.171099 0.656177 21.00000 -1.50000 H55C 2 0.103745 1.266623 0.620822 21.00000 -1.50000 AFIX 0 N53 3 0.185100 1.167033 0.592706 21.00000 0.04813 O51 4 0.320283 1.119942 0.566154 21.00000 0.05389 PART 2 SAME C52 > O51 C62 1 0.243643 1.159940 0.546008 -21.00000 0.07283 AFIX 43 H62 2 0.232081 1.148989 0.496247 -21.00000 -1.20000 AFIX 0 C64 1 0.107663 1.239026 0.570193 -21.00000 0.10603 AFIX 137 H64A 2 0.116228 1.274048 0.525728 -21.00000 -1.50000 H64B 2 0.090295 1.279603 0.609494 -21.00000 -1.50000 H64C 2 0.062741 1.193750 0.562226 -21.00000 -1.50000 AFIX 0 C65 1 0.203802 1.199342 0.667759 -21.00000 0.12820 AFIX 137 H65A 2 0.156403 1.171764 0.694777 -21.00000 -1.50000 H65B 2 0.210371 1.262501 0.682655 -21.00000 -1.50000 H65C 2 0.257051 1.166389 0.677845 -21.00000 -1.50000 AFIX 0 N63 3 0.185020 1.195366 0.589101 -21.00000 0.02930 O61 4 0.316144 1.141052 0.573671 -21.00000 0.03606 MOLE 1 PART 0 C2 1 0.104707 0.844455 0.551893 11.00000 0.02033 0.03377 = 0.01891 -0.00292 -0.00264 -0.00289 AFIX 43 H2 2 0.061536 0.810832 0.527507 11.00000 -1.20000 AFIX 0 C4 1 0.220292 0.917134 0.573324 11.00000 0.03594 0.06934 = 0.03385 -0.01392 0.00429 -0.02417 AFIX 43 H4 2 0.274749 0.945355 0.568288 11.00000 -1.20000 AFIX 0 C5 1 0.174406 0.911684 0.635210 11.00000 0.03640 0.07432 = 0.02783 -0.02130 0.00283 -0.02335 AFIX 43 H5 2 0.190889 0.936198 0.680691 11.00000 -1.20000 AFIX 0 N1 3 0.100392 0.865142 0.621705 11.00000 0.02037 0.03622 = 0.01977 -0.00190 -0.00100 -0.00448 N3 3 0.175454 0.875281 0.518919 11.00000 0.02583 0.03402 = 0.02047 -0.00201 -0.00251 -0.00356 MOLE 2 C22 1 0.097521 0.736203 0.807635 11.00000 0.02799 0.03304 = 0.01960 -0.00233 -0.00113 0.00195 AFIX 43 H22 2 0.099115 0.683378 0.778450 11.00000 -1.20000 AFIX 0 C24 1 0.071279 0.629190 0.344431 11.00000 0.04185 0.03241 = 0.02842 0.00171 -0.00973 -0.00987 AFIX 43 H24 2 0.051169 0.568693 0.347001 11.00000 -1.20000 AFIX 0 C25 1 0.116603 0.672134 0.396079 11.00000 0.04239 0.03176 = 0.02947 0.01053 -0.01164 -0.00045 AFIX 43 H25 2 0.133820 0.646599 0.441002 11.00000 -1.20000 AFIX 0 N21 3 0.134032 0.758525 0.373689 11.00000 0.02695 0.03339 = 0.01996 0.00057 -0.00254 0.00060 N23 3 0.058901 0.812585 0.787304 11.00000 0.02536 0.03511 = 0.02128 0.00184 -0.00165 0.00103 MOLE 3 C32 1 -0.143211 0.732143 0.641203 11.00000 0.02369 0.04073 = 0.02121 -0.00135 -0.00002 0.00304 AFIX 43 H32 2 -0.178957 0.777584 0.661472 11.00000 -1.20000 AFIX 0 C34 1 -0.031068 0.656162 0.611029 11.00000 0.01992 0.04009 = 0.04171 0.00057 -0.00128 0.00557 AFIX 43 H34 2 0.026631 0.636411 0.605748 11.00000 -1.20000 AFIX 0 N31 3 0.326370 0.837832 0.396108 11.00000 0.02417 0.03338 = 0.02525 -0.00014 0.00125 -0.00038 N33 3 -0.057574 0.732547 0.647517 11.00000 0.02305 0.03311 = 0.02429 0.00279 -0.00255 0.00214 MOLE 4 C42 1 -0.094312 0.987753 0.637868 11.00000 0.02571 0.03233 = 0.01924 -0.00020 0.00298 -0.00212 AFIX 43 H42 2 -0.058696 0.990501 0.596147 11.00000 -1.20000 AFIX 0 C43 1 0.398769 0.885778 0.415923 11.00000 0.02760 0.03226 = 0.04428 -0.00002 0.00230 -0.00211 AFIX 43 H43 2 0.399172 0.939571 0.443978 11.00000 -1.20000 AFIX 0 C44 1 0.197045 0.987058 0.288028 11.00000 0.03757 0.04505 = 0.03787 0.01265 0.01880 0.00814 AFIX 43 H44 2 0.247907 0.964081 0.266407 11.00000 -1.20000 AFIX 0 C45 1 -0.142741 0.951696 0.742387 11.00000 0.04276 0.04627 = 0.02897 0.01187 0.01744 0.01381 AFIX 43 H45 2 -0.149289 0.924856 0.788804 11.00000 -1.20000 AFIX 0 N41 3 -0.077056 0.935263 0.694820 11.00000 0.02692 0.03355 = 0.01884 0.00300 0.00057 -0.00001 N43 3 0.166099 0.964044 0.355092 11.00000 0.02583 0.03149 = 0.02847 0.00495 0.00181 0.00376 MOLE 5 ZN1 5 0.203211 0.859157 0.415703 11.00000 0.02208 0.03074 = 0.02012 0.00056 -0.00025 0.00074 ZN2 5 0.007705 0.834447 0.691341 11.00000 0.02258 0.03471 = 0.01928 0.00210 -0.00241 0.00087 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM 2009src0013pbca in Pbca REM R1 = 0.0473 for 3217 Fo > 4sig(Fo) and 0.0889 for all 4866 data REM 244 parameters refined using 8 restraints END WGHT 0.0478 2.6641 REM Highest difference peak 0.570, deepest hole -0.558, 1-sigma level 0.107 Q1 1 0.1300 1.2389 0.6285 11.00000 0.05 0.57 Q2 1 0.1074 1.1725 0.6494 11.00000 0.05 0.55 Q3 1 0.2955 1.1391 0.7035 11.00000 0.05 0.50 Q4 1 -0.1019 0.8391 0.8081 11.00000 0.05 0.43 Q5 1 0.1240 1.1229 0.6967 11.00000 0.05 0.43 Q6 1 0.3050 1.1454 0.5493 11.00000 0.05 0.42 Q7 1 0.1507 0.9649 0.4733 11.00000 0.05 0.41 Q8 1 0.1341 1.0703 0.6584 11.00000 0.05 0.41 Q9 1 0.0183 0.6381 0.8227 11.00000 0.05 0.40 Q10 1 0.2024 0.6331 0.4625 11.00000 0.05 0.39