TITL 2009srC115 in P-1 CELL 0.71073 10.1076 13.0403 20.6260 84.364 82.811 76.492 ZERR 2.00 0.0010 0.0010 0.0015 0.005 0.004 0.004 LATT 1 SFAC C H B O P UNIT 76 104 24 54 4 MERG 2 OMIT -3.00 55.00 OMIT -7 2 3 OMIT 0 -2 6 SHEL 7 0.77 free o41 o42 free o43 o44 free o42 o43 simu 0.01 o41 > o44 sump 1 0.000001 1 2 1 3 1 4 1 5 EQIV $1 X-2, Y+1, Z EQIV $2 X-1, Y+1, Z EQIV $3 X-1, Y, Z EQIV $4 -X, -Y+2, -Z EQIV $5 X+1, Y, Z EQIV $6 -X+2, -Y+1, -Z+1 EQIV $7 X+1, Y-1, Z EQIV $8 -X+1, -Y+1, -Z+1 EQIV $9 X+2, Y-1, Z htab O7 O31_$1 htab O8 O32_$2 htab O9 O11_$3 htab O10 O6_$4 htab O17 O4_$5 htab O18 O13_$6 htab O19 O7_$7 htab O20 O44 htab O20 O43 htab O20 O42_$8 htab O21 O19 htab O22 O14 htab O23 O20_$5 htab O31 O23 htab O32 O21 htab O33 O1_$9 FMAP 2 PLAN 10 SIZE 0.07 0.13 0.20 ACTA BOND $H L.S. 25 TEMP -153.00 WGHT 0.032300 7.295500 FVAR 0.31482 0.15735 0.21521 0.31337 0.31408 MOLE 1 B1 3 0.072378 0.908535 0.135342 11.00000 0.01984 0.01547 = 0.01917 -0.00234 -0.00182 -0.00428 B2 3 0.049614 1.065796 0.197085 11.00000 0.02001 0.01911 = 0.01713 -0.00136 -0.00166 -0.00408 B3 3 0.268435 0.978831 0.152796 11.00000 0.01955 0.02095 = 0.01588 0.00160 -0.00075 -0.00604 B4 3 -0.043805 0.759816 0.148785 11.00000 0.02462 0.01935 = 0.01772 -0.00222 0.00187 -0.00630 B5 3 -0.065436 0.874639 0.051538 11.00000 0.03148 0.02314 = 0.01965 -0.00162 -0.00155 -0.01172 O1 4 -0.007178 0.996586 0.173425 11.00000 0.01660 0.02042 = 0.02274 -0.00662 0.00011 -0.00406 O2 4 0.187858 1.058718 0.190134 11.00000 0.01760 0.02373 = 0.02484 -0.00656 -0.00287 -0.00664 O3 4 0.215814 0.906716 0.129633 11.00000 0.01809 0.02063 = 0.02345 -0.00521 0.00178 -0.00530 O4 4 0.044912 0.810004 0.168874 11.00000 0.02214 0.01874 = 0.02018 -0.00108 -0.00135 -0.00654 O5 4 -0.100048 0.790330 0.089972 11.00000 0.03713 0.03056 = 0.02475 0.00373 -0.00909 -0.02182 O6 4 0.025524 0.924966 0.069646 11.00000 0.02508 0.01998 = 0.01866 -0.00211 -0.00054 -0.00861 O7 4 -0.028040 1.147313 0.230905 11.00000 0.01782 0.02682 = 0.03028 -0.01143 -0.00311 -0.00427 AFIX 147 H7 2 -0.111277 1.148787 0.229856 11.00000 -1.50000 AFIX 0 O8 4 0.402992 0.975599 0.141309 11.00000 0.01768 0.03377 = 0.03002 -0.00672 0.00042 -0.00879 AFIX 147 H8 2 0.420931 1.025074 0.159315 11.00000 -1.50000 AFIX 0 O9 4 -0.083526 0.676808 0.184362 11.00000 0.03568 0.02687 = 0.02526 0.00210 -0.00448 -0.01732 AFIX 147 H9 2 -0.053195 0.668771 0.221066 11.00000 -1.50000 AFIX 0 O10 4 -0.124144 0.904300 -0.004876 11.00000 0.04685 0.03347 = 0.02445 0.00478 -0.01273 -0.02351 AFIX 147 H10 2 -0.100175 0.958792 -0.022698 11.00000 -1.50000 AFIX 0 MOLE 2 B11 3 0.963854 0.548991 0.350411 11.00000 0.01984 0.01708 = 0.01850 0.00020 -0.00302 -0.00439 B12 3 1.090761 0.691076 0.330181 11.00000 0.02440 0.02403 = 0.01804 -0.00341 -0.00107 -0.00828 B13 3 1.094014 0.592100 0.433928 11.00000 0.02060 0.02171 = 0.01850 -0.00420 0.00000 -0.00590 B14 3 0.993297 0.377116 0.302307 11.00000 0.01855 0.01664 = 0.01711 -0.00163 -0.00155 -0.00376 B15 3 0.771226 0.475007 0.331984 11.00000 0.02052 0.02245 = 0.02586 -0.00103 -0.00542 -0.00594 O11 4 1.000420 0.640502 0.311950 11.00000 0.02203 0.01823 = 0.02056 0.00024 -0.00307 -0.00603 O12 4 1.144983 0.663686 0.389996 11.00000 0.02858 0.03257 = 0.02114 -0.00102 -0.00315 -0.01633 O13 4 0.996317 0.545937 0.418736 11.00000 0.02221 0.01790 = 0.01770 -0.00142 -0.00275 -0.00722 O14 4 1.047453 0.452640 0.321641 11.00000 0.01607 0.01815 = 0.02233 -0.00519 -0.00123 -0.00459 O15 4 0.855803 0.386748 0.305137 11.00000 0.01661 0.01964 = 0.03441 -0.00566 -0.00416 -0.00444 O16 4 0.820906 0.552440 0.350947 11.00000 0.01593 0.01768 = 0.02430 -0.00376 -0.00143 -0.00245 O17 4 1.133813 0.770438 0.292971 11.00000 0.04310 0.03380 = 0.02233 0.00111 -0.00428 -0.02377 AFIX 147 H17 2 1.101275 0.778577 0.256799 11.00000 -1.50000 AFIX 0 O18 4 1.146296 0.572692 0.492710 11.00000 0.02732 0.02794 = 0.02136 -0.00032 -0.00480 -0.01216 AFIX 147 H18 2 1.103630 0.533566 0.517589 11.00000 -1.50000 AFIX 0 O19 4 1.078681 0.288295 0.280148 11.00000 0.02065 0.01967 = 0.03016 -0.00990 0.00126 -0.00500 AFIX 147 H19 2 1.033007 0.250550 0.266185 11.00000 -1.50000 AFIX 0 O20 4 0.637148 0.475436 0.337225 11.00000 0.01664 0.03455 = 0.06657 -0.01440 -0.00403 -0.00370 AFIX 147 H20 2 0.592690 0.526185 0.358737 11.00000 -1.50000 AFIX 0 MOLE 3 C1 1 0.144299 0.993494 0.359709 11.00000 0.02395 0.03873 = 0.03068 -0.00223 -0.01059 -0.00318 AFIX 137 H1A 2 0.160692 1.033529 0.317885 11.00000 -1.50000 H1B 2 0.056398 1.027582 0.382527 11.00000 -1.50000 H1C 2 0.142271 0.921120 0.351564 11.00000 -1.50000 AFIX 0 C2 1 0.293908 1.121396 0.418827 11.00000 0.02158 0.02099 = 0.01825 0.00088 -0.00210 0.00058 C3 1 0.179173 1.196801 0.438357 11.00000 0.02581 0.02453 = 0.02949 0.00241 -0.00054 -0.00159 AFIX 43 H3 2 0.091343 1.180825 0.442609 11.00000 -1.20000 AFIX 0 C4 1 0.191980 1.295405 0.451711 11.00000 0.03497 0.02591 = 0.03026 -0.00081 0.00320 0.00671 AFIX 43 H4 2 0.112770 1.347290 0.465016 11.00000 -1.20000 AFIX 0 C5 1 0.318066 1.318866 0.445901 11.00000 0.04190 0.02186 = 0.02598 -0.00056 -0.00462 -0.00407 AFIX 43 H5 2 0.326310 1.386414 0.456127 11.00000 -1.20000 AFIX 0 C6 1 0.431629 1.245942 0.425557 11.00000 0.03010 0.03044 = 0.02481 0.00385 -0.00685 -0.00867 AFIX 43 H6 2 0.518878 1.263008 0.420725 11.00000 -1.20000 AFIX 0 C7 1 0.420053 1.146151 0.411793 11.00000 0.02128 0.02868 = 0.02452 -0.00054 -0.00422 0.00219 AFIX 43 H7A 2 0.499433 1.095164 0.397530 11.00000 -1.20000 AFIX 0 C8 1 0.241601 0.930003 0.488787 11.00000 0.01754 0.02363 = 0.02242 -0.00091 -0.00127 -0.00222 C9 1 0.244815 0.980726 0.544824 11.00000 0.02078 0.02037 = 0.02548 -0.00423 0.00110 -0.00436 AFIX 43 H9A 2 0.261977 1.049771 0.540956 11.00000 -1.20000 AFIX 0 C10 1 0.222949 0.930223 0.606034 11.00000 0.02389 0.02662 = 0.02358 -0.00367 -0.00033 -0.00553 AFIX 43 H10A 2 0.223948 0.964794 0.644365 11.00000 -1.20000 AFIX 0 C11 1 0.199570 0.829014 0.611305 11.00000 0.01990 0.03032 = 0.02312 0.00048 0.00166 -0.00650 AFIX 43 H11 2 0.186144 0.793914 0.653378 11.00000 -1.20000 AFIX 0 C12 1 0.195623 0.778704 0.555858 11.00000 0.02314 0.02433 = 0.03232 -0.00118 0.00078 -0.00816 AFIX 43 H12 2 0.178936 0.709498 0.560040 11.00000 -1.20000 AFIX 0 C13 1 0.215907 0.828807 0.494193 11.00000 0.02438 0.02904 = 0.02456 -0.00805 0.00129 -0.00650 AFIX 43 H13 2 0.212352 0.794620 0.456049 11.00000 -1.20000 AFIX 0 C14 1 0.433013 0.916683 0.372006 11.00000 0.02348 0.02165 = 0.02360 -0.00384 -0.00062 -0.00282 C15 1 0.461935 0.929120 0.304594 11.00000 0.03407 0.03244 = 0.02508 0.00144 0.00143 0.00459 AFIX 43 H15 2 0.397890 0.975266 0.278934 11.00000 -1.20000 AFIX 0 C16 1 0.583306 0.874481 0.275327 11.00000 0.04063 0.03584 = 0.02737 -0.00218 0.00727 0.00427 AFIX 43 H16 2 0.603503 0.881473 0.229087 11.00000 -1.20000 AFIX 0 C17 1 0.676254 0.809167 0.313284 11.00000 0.02986 0.02800 = 0.03521 -0.00756 0.00659 0.00228 AFIX 43 H17A 2 0.761269 0.772191 0.292966 11.00000 -1.20000 AFIX 0 C18 1 0.647938 0.796978 0.379297 11.00000 0.02713 0.03317 = 0.03299 -0.00408 -0.00493 0.00572 AFIX 43 H18A 2 0.712624 0.751197 0.404794 11.00000 -1.20000 AFIX 0 C19 1 0.526504 0.850475 0.409121 11.00000 0.02680 0.03622 = 0.02268 -0.00429 -0.00356 -0.00026 AFIX 43 H19A 2 0.506664 0.842001 0.455326 11.00000 -1.20000 AFIX 0 P1 5 0.278299 0.990304 0.409188 11.00000 0.01875 0.02357 = 0.01977 -0.00174 -0.00207 -0.00145 MOLE 4 C21 1 0.547771 0.864475 0.004353 11.00000 0.08004 0.02517 = 0.05114 -0.00828 0.02544 -0.01902 AFIX 137 H21A 2 0.627013 0.871711 0.025002 11.00000 -1.50000 H21B 2 0.463556 0.901800 0.028660 11.00000 -1.50000 H21C 2 0.553657 0.894955 -0.040993 11.00000 -1.50000 AFIX 0 C22 1 0.418135 0.710330 -0.041669 11.00000 0.03974 0.02787 = 0.03682 0.01250 0.01450 0.00231 C23 1 0.447997 0.634807 -0.088279 11.00000 0.03326 0.03163 = 0.04225 0.00850 0.00344 -0.00767 AFIX 43 H23 2 0.538009 0.592111 -0.094545 11.00000 -1.20000 AFIX 0 C24 1 0.350025 0.620964 -0.125233 11.00000 0.04954 0.04521 = 0.04331 0.01877 -0.00164 -0.01926 AFIX 43 H24 2 0.372334 0.569549 -0.156793 11.00000 -1.20000 AFIX 0 C25 1 0.220064 0.682055 -0.116046 11.00000 0.04132 0.08967 = 0.05120 0.03947 -0.00798 -0.01805 AFIX 43 H25 2 0.151273 0.673223 -0.141088 11.00000 -1.20000 AFIX 0 C26 1 0.189659 0.756918 -0.069898 11.00000 0.03873 0.08474 = 0.05413 0.02555 0.01044 0.01299 AFIX 43 H26 2 0.099285 0.799024 -0.063693 11.00000 -1.20000 AFIX 0 C27 1 0.286876 0.771890 -0.032825 11.00000 0.04458 0.06248 = 0.03822 0.01593 0.00712 0.00858 AFIX 43 H27 2 0.264014 0.823834 -0.001595 11.00000 -1.20000 AFIX 0 C28 1 0.514964 0.678774 0.087886 11.00000 0.04051 0.02471 = 0.03157 -0.00245 0.01202 -0.01000 C29 1 0.393944 0.647554 0.109440 11.00000 0.03191 0.03216 = 0.03597 0.00170 0.00697 -0.00566 AFIX 43 H29 2 0.329434 0.646891 0.079797 11.00000 -1.20000 AFIX 0 C30 1 0.369574 0.617489 0.174990 11.00000 0.03379 0.03997 = 0.04168 0.00820 0.01218 -0.00727 AFIX 43 H30 2 0.287160 0.595920 0.190762 11.00000 -1.20000 AFIX 0 C31 1 0.462979 0.618344 0.217754 11.00000 0.04451 0.04423 = 0.03909 0.00025 0.00725 -0.00978 AFIX 43 H31 2 0.443871 0.598433 0.262893 11.00000 -1.20000 AFIX 0 C32 1 0.583947 0.647735 0.195913 11.00000 0.05450 0.04556 = 0.03733 -0.00475 -0.00071 -0.02471 AFIX 43 H32 2 0.649527 0.646030 0.225448 11.00000 -1.20000 AFIX 0 C33 1 0.609062 0.679750 0.130593 11.00000 0.04959 0.03579 = 0.04095 -0.01025 0.01094 -0.02219 AFIX 43 H33 2 0.690923 0.702363 0.115164 11.00000 -1.20000 AFIX 0 C34 1 0.703342 0.656591 -0.030724 11.00000 0.03545 0.03020 = 0.03095 -0.00731 0.00784 -0.01297 C35 1 0.768057 0.702674 -0.085225 11.00000 0.03866 0.05038 = 0.03150 0.00497 0.00376 -0.01516 AFIX 43 H35 2 0.734164 0.774510 -0.099478 11.00000 -1.20000 AFIX 0 C36 1 0.880452 0.643757 -0.117915 11.00000 0.03653 0.07686 = 0.03025 0.00955 0.00793 -0.01153 AFIX 43 H36 2 0.925680 0.674784 -0.155239 11.00000 -1.20000 AFIX 0 C37 1 0.929746 0.539699 -0.097715 11.00000 0.03435 0.06663 = 0.03414 -0.01076 0.00411 -0.00745 AFIX 43 H37 2 1.007840 0.499320 -0.121600 11.00000 -1.20000 AFIX 0 C38 1 0.867350 0.493442 -0.043375 11.00000 0.03475 0.03920 = 0.05278 -0.00706 0.00194 -0.00782 AFIX 43 H38 2 0.902645 0.421780 -0.029223 11.00000 -1.20000 AFIX 0 C39 1 0.753762 0.551791 -0.009871 11.00000 0.04080 0.03304 = 0.03941 -0.00030 0.01025 -0.01317 AFIX 43 H39 2 0.709398 0.520588 0.027664 11.00000 -1.20000 AFIX 0 P21 5 0.546111 0.727907 0.005062 11.00000 0.04227 0.02259 = 0.03270 -0.00099 0.01295 -0.00843 MOLE 5 B21 3 1.397261 0.353768 0.282864 11.00000 0.01414 0.02378 = 0.02575 -0.00007 -0.00115 -0.00508 O21 4 1.348305 0.276603 0.259238 11.00000 0.02091 0.03477 = 0.03773 -0.01197 -0.00208 -0.00860 AFIX 147 H21 2 1.262485 0.290624 0.265806 11.00000 -1.50000 AFIX 0 O22 4 1.318749 0.442608 0.307011 11.00000 0.01601 0.02531 = 0.03203 -0.00498 0.00038 -0.00617 AFIX 147 H22 2 1.236029 0.439855 0.309633 11.00000 -1.50000 AFIX 0 O23 4 1.534540 0.336609 0.280093 11.00000 0.01641 0.02919 = 0.03510 -0.00732 -0.00022 -0.00376 AFIX 147 H23A 2 1.555626 0.385159 0.297695 11.00000 -1.50000 AFIX 0 MOLE 6 B31 3 1.644574 0.103724 0.195427 11.00000 0.01937 0.02596 = 0.02895 -0.00346 0.00087 -0.00539 O31 4 1.699649 0.157643 0.235771 11.00000 0.02074 0.02721 = 0.03148 -0.00889 -0.00088 -0.00320 AFIX 147 H31A 2 1.640820 0.211275 0.247644 11.00000 -1.50000 AFIX 0 O32 4 1.509365 0.125884 0.188155 11.00000 0.01740 0.02934 = 0.04420 -0.01209 0.00128 -0.00403 AFIX 147 H32A 2 1.467618 0.173197 0.212903 11.00000 -1.50000 AFIX 0 O33 4 1.723819 0.025252 0.161630 11.00000 0.01748 0.03817 = 0.04887 -0.02136 -0.00060 -0.00554 AFIX 147 H33A 2 1.805796 0.018754 0.168246 11.00000 -1.50000 AFIX 0 MOLE 7 PART -1 O41 4 0.440124 0.544805 0.508122 21.00000 0.03480 O42 4 0.528847 0.448456 0.536284 31.00000 0.04168 O43 4 0.450629 0.601350 0.414526 41.00000 0.02994 O44 4 0.444914 0.631047 0.385765 51.00000 0.02425 HKLF 4 REM 2009srC115 in P-1 REM R1 = 0.0749 for 8892 Fo > 4sig(Fo) and 0.1042 for all 11835 data REM 739 parameters refined using 3 restraints END WGHT 0.0323 7.3057 REM Highest difference peak 1.057, deepest hole -0.945, 1-sigma level 0.085 Q1 1 0.4747 0.7253 -0.0150 11.00000 0.05 1.06 Q2 1 0.4319 0.6621 0.3620 11.00000 0.05 0.71 Q3 1 0.5303 0.4177 0.5576 11.00000 0.05 0.65 Q4 1 0.4113 0.5779 0.3884 11.00000 0.05 0.65 Q5 1 0.5320 0.4868 0.5199 11.00000 0.05 0.58 Q6 1 0.6314 0.9453 0.0763 11.00000 0.05 0.49 Q7 1 0.3139 1.0621 0.4141 11.00000 0.05 0.48 Q8 1 0.1221 0.7173 -0.0905 11.00000 0.05 0.43 Q9 1 0.4365 0.8746 -0.0152 11.00000 0.05 0.43 Q10 1 0.3855 0.9737 0.4079 11.00000 0.05 0.41