TITL 2005src0805 in C2/c CELL 0.71073 22.3612 11.4087 15.6094 90.000 128.222 90.000 ZERR 4.00 0.0045 0.0023 0.0031 0.000 0.030 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O CL MO S UNIT 112 112 16 24 8 8 8 MERG 2 OMIT -3.00 55.00 OMIT 2 0 2 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.04 0.07 0.12 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.040100 11.791800 FVAR 0.17481 MOLE 1 C1 1 0.094483 -0.402903 0.571305 11.00000 0.02225 0.01551 = 0.02249 0.00086 0.01605 0.00100 AFIX 43 H1 2 0.074207 -0.479184 0.544678 11.00000 -1.20000 AFIX 0 C2 1 0.152833 -0.387821 0.683190 11.00000 0.02106 0.02134 = 0.01672 0.00420 0.01131 0.00577 AFIX 43 H2 2 0.170731 -0.452993 0.731137 11.00000 -1.20000 AFIX 0 C3 1 0.183986 -0.279638 0.723371 11.00000 0.01710 0.02329 = 0.01901 -0.00076 0.01032 0.00089 AFIX 43 H3 2 0.224579 -0.269357 0.798852 11.00000 -1.20000 AFIX 0 C4 1 0.155123 -0.183052 0.651321 11.00000 0.01515 0.02437 = 0.01881 -0.00142 0.01210 0.00096 C5 1 0.095161 -0.204586 0.540641 11.00000 0.01581 0.01572 = 0.01688 -0.00072 0.01053 -0.00096 C6 1 0.057829 -0.108271 0.465878 11.00000 0.01523 0.01636 = 0.01796 -0.00013 0.01175 0.00138 C7 1 0.081519 0.006905 0.503442 11.00000 0.01974 0.01872 = 0.02217 0.00171 0.01606 0.00300 C8 1 0.037612 0.098647 0.428833 11.00000 0.02315 0.01457 = 0.02712 -0.00081 0.01907 -0.00013 AFIX 43 H8 2 0.051826 0.178111 0.450088 11.00000 -1.20000 AFIX 0 C9 1 -0.025574 0.071406 0.325693 11.00000 0.02170 0.01993 = 0.02341 0.00454 0.01700 0.00445 AFIX 43 H9 2 -0.056866 0.131970 0.275501 11.00000 -1.20000 AFIX 0 C10 1 -0.043992 -0.046995 0.294308 11.00000 0.01641 0.02191 = 0.01914 0.00268 0.01092 0.00278 AFIX 43 H10 2 -0.087866 -0.064518 0.222226 11.00000 -1.20000 AFIX 0 C11 1 0.180969 -0.066104 0.686020 11.00000 0.01541 0.02417 = 0.01871 -0.00468 0.00968 -0.00437 AFIX 43 H11 2 0.223567 -0.051878 0.759798 11.00000 -1.20000 AFIX 0 C12 1 0.146092 0.025921 0.615980 11.00000 0.01832 0.01970 = 0.02292 -0.00532 0.01196 -0.00493 AFIX 43 H12 2 0.164408 0.103256 0.641393 11.00000 -1.20000 AFIX 0 N1 3 0.066449 -0.314182 0.500998 11.00000 0.01695 0.01602 = 0.01761 -0.00222 0.01195 -0.00146 N2 3 -0.002466 -0.135384 0.361468 11.00000 0.01683 0.01657 = 0.01728 -0.00085 0.01169 -0.00115 O1 4 -0.010981 -0.481394 0.338913 11.00000 0.01917 0.01864 = 0.02108 -0.00225 0.01240 -0.00143 O2 4 -0.078035 -0.297119 0.166519 11.00000 0.01608 0.01936 = 0.01739 0.00048 0.00915 0.00039 CL1 5 -0.124744 -0.309018 0.314447 11.00000 0.02117 0.01826 = 0.03012 -0.00151 0.01780 -0.00122 MO1 6 -0.013350 -0.335159 0.319064 11.00000 0.01561 0.01449 = 0.01466 -0.00065 0.00890 -0.00093 MOLE 2 C21 1 0.250992 -0.090032 0.494752 11.00000 0.02417 0.03048 = 0.04649 0.01154 0.00999 0.00525 AFIX 137 H21A 2 0.203726 -0.125974 0.473399 11.00000 -1.50000 H21B 2 0.294545 -0.126893 0.561873 11.00000 -1.50000 H21C 2 0.255248 -0.101263 0.436465 11.00000 -1.50000 AFIX 0 C22 1 0.340682 0.101604 0.554722 11.00000 0.02607 0.03895 = 0.04685 0.00051 0.02075 0.00328 AFIX 137 H22A 2 0.341794 0.082444 0.494519 11.00000 -1.50000 H22B 2 0.380516 0.057383 0.619815 11.00000 -1.50000 H22C 2 0.349561 0.185769 0.570190 11.00000 -1.50000 AFIX 0 O21 4 0.191529 0.117074 0.407713 11.00000 0.02909 0.03333 = 0.02366 0.00491 0.00902 0.00887 S21 7 0.249998 0.063777 0.517667 11.00000 0.02228 0.03961 = 0.02011 0.00442 0.01261 0.00608 HKLF 4 REM 2005src0805 in C2/c REM R1 = 0.0365 for 3001 Fo > 4sig(Fo) and 0.0469 for all 3586 data REM 201 parameters refined using 0 restraints END WGHT 0.0401 11.7804 REM Highest difference peak 1.412, deepest hole -0.850, 1-sigma level 0.115 Q1 1 -0.0878 -0.3030 0.2718 11.00000 0.05 1.41 Q2 1 -0.0122 0.0047 0.3168 11.00000 0.05 0.82 Q3 1 -0.1201 -0.3095 0.3891 11.00000 0.05 0.62 Q4 1 -0.0402 -0.3356 0.4558 11.00000 0.05 0.57 Q5 1 0.0779 -0.1557 0.4914 11.00000 0.05 0.54