+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2005src0354 started at 09:34:36 on 28-Jun-2005 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2005src0354 in P-1 CELL 0.71073 9.8104 16.2215 17.6069 67.339 78.625 76.860 ZERR 2.00 0.0126 0.0150 0.0202 0.079 0.125 0.080 LATT 1 SFAC C H N S FE ZN O UNIT 96 72 12 20 2 2 2 V = 2499.13 F(000) = 1180.0 Mu = 1.23 mm-1 Cell Wt = 2309.30 Rho = 1.534 MERG 2 OMIT -3.00 55.00 OMIT -8 11 10 OMIT -1 -1 1 SHEL 7 0.77 EQIV $1 -X+1, -Y+1, -Z EADP C33 C34 EADP C53 C54 EADP C73 C74 FMAP 2 PLAN 5 SIZE 0.02 0.16 0.24 ACTA BOND $H WGHT 0.12790 9.15630 L.S. 20 TEMP -153.00 FVAR 0.29907 0.65439 0.71971 0.71664 FE1 5 0.494442 0.686721 0.228913 11.00000 0.08849 0.10055 = 0.07259 -0.03910 -0.02459 -0.02119 ZN1 6 0.100104 0.228448 0.312643 11.00000 0.10411 0.10131 = 0.06597 -0.03475 -0.02771 -0.02069 MOLE 1 C1 1 0.026093 0.166811 0.182384 11.00000 0.13081 0.09628 = 0.04561 -0.04951 -0.02002 0.00261 C2 1 0.106341 0.231670 0.139094 11.00000 0.08174 0.07351 = 0.04599 -0.01854 -0.03668 0.00001 C3 1 0.001185 0.197013 0.029406 11.00000 0.08168 0.17448 = 0.07153 -0.07097 -0.01022 -0.02719 S1 4 -0.002648 0.123732 0.291808 11.00000 0.14761 0.12602 = 0.08315 -0.04607 -0.01065 -0.05547 S2 4 0.202535 0.283526 0.175517 11.00000 0.09457 0.11093 = 0.05981 -0.03586 -0.01435 -0.02431 S3 4 0.106991 0.267863 0.031702 11.00000 0.09593 0.12308 = 0.06767 -0.04366 -0.02897 -0.00440 S4 4 -0.058218 0.132168 0.127792 11.00000 0.11942 0.15521 = 0.09402 -0.07210 -0.02213 -0.04221 S5 4 -0.036363 0.194126 -0.056416 11.00000 0.09536 0.22328 = 0.10009 -0.09931 -0.03247 -0.00758 MOLE 2 C11 1 0.148610 0.245520 0.469601 11.00000 0.05926 0.07415 = 0.08961 -0.01548 -0.02773 -0.00439 C12 1 0.035759 0.312792 0.447623 11.00000 0.08338 0.10107 = 0.07769 -0.04244 -0.01846 -0.02570 C13 1 0.074516 0.317521 0.588414 11.00000 0.07379 0.07278 = 0.08611 -0.05019 -0.00411 -0.02233 S11 4 0.241091 0.174717 0.418735 11.00000 0.10826 0.09550 = 0.08040 -0.04512 -0.03058 -0.00027 S12 4 -0.043409 0.344001 0.357638 11.00000 0.09194 0.10271 = 0.06430 -0.02726 -0.03254 -0.01470 S13 4 0.197642 0.232618 0.565326 11.00000 0.08872 0.11665 = 0.07084 -0.03741 -0.03631 -0.01664 S14 4 -0.032462 0.375875 0.511753 11.00000 0.08771 0.10934 = 0.07979 -0.04604 -0.02445 -0.01934 S15 4 0.069962 0.342081 0.671926 11.00000 0.09599 0.15486 = 0.08605 -0.06263 -0.02095 -0.02955 MOLE 3 C21 1 0.394842 0.705425 0.072592 11.00000 0.08924 0.10752 = 0.09950 -0.06011 -0.03215 0.00168 AFIX 43 H21 2 0.342813 0.657808 0.104138 11.00000 -1.20000 AFIX 0 C22 1 0.395621 0.745615 -0.016251 11.00000 0.11825 0.10725 = 0.08126 -0.04735 -0.03362 0.02221 AFIX 43 H22 2 0.345608 0.723595 -0.043476 11.00000 -1.20000 AFIX 0 C23 1 0.469220 0.816236 -0.061798 11.00000 0.09085 0.10272 = 0.09126 -0.03883 0.01485 0.02497 AFIX 43 H23 2 0.469969 0.842163 -0.120299 11.00000 -1.20000 AFIX 0 C24 1 0.543533 0.850236 -0.021899 11.00000 0.09414 0.10817 = 0.09561 -0.03723 -0.04209 -0.01645 C25 1 0.538068 0.807772 0.064774 11.00000 0.10138 0.09240 = 0.05809 -0.00855 -0.03045 -0.02079 C26 1 0.600357 0.840158 0.108373 11.00000 0.07066 0.11909 = 0.08314 -0.07222 -0.01734 0.00627 C27 1 0.676666 0.910896 0.067016 11.00000 0.08303 0.07976 = 0.09450 -0.01684 -0.03531 -0.00801 C28 1 0.737544 0.938050 0.115226 11.00000 0.10160 0.11083 = 0.10537 -0.04086 -0.00700 -0.03007 AFIX 43 H28 2 0.788953 0.986964 0.090623 11.00000 -1.20000 AFIX 0 C29 1 0.723136 0.893515 0.199608 11.00000 0.07797 0.15017 = 0.09457 -0.06317 -0.01895 -0.00985 AFIX 43 H29 2 0.764284 0.911971 0.233722 11.00000 -1.20000 AFIX 0 C30 1 0.648210 0.821138 0.235587 11.00000 0.06224 0.09862 = 0.08218 -0.04184 -0.00393 -0.00791 AFIX 43 H30 2 0.639081 0.791931 0.294163 11.00000 -1.20000 AFIX 0 C31 1 0.621886 0.922623 -0.062895 11.00000 0.08347 0.10245 = 0.06436 0.01184 0.04205 -0.00935 PART 2 AFIX 43 H31 2 0.630271 0.949058 -0.121684 -21.00000 -1.20000 AFIX 0 PART 0 C32 1 0.682911 0.954006 -0.022060 11.00000 0.11836 0.08713 = 0.15759 -0.05169 -0.04419 -0.00356 PART 1 AFIX 43 H32 2 0.730509 1.004356 -0.050681 21.00000 -1.20000 AFIX 0 C33 1 0.635879 0.964908 -0.158781 21.00000 0.11805 0.06664 = 0.10892 0.01343 0.02683 -0.02096 AFIX 137 H33A 2 0.544864 1.000147 -0.176358 21.00000 -1.50000 H33B 2 0.664679 0.916590 -0.181933 21.00000 -1.50000 H33C 2 0.706947 1.004744 -0.178726 21.00000 -1.50000 AFIX 0 PART 0 N21 3 0.467455 0.735489 0.110025 11.00000 0.07760 0.11197 = 0.07550 -0.05458 -0.03699 -0.00681 N22 3 0.590361 0.792023 0.192217 11.00000 0.10682 0.11501 = 0.06735 -0.04560 -0.03284 -0.02160 PART 2 C34 1 0.747957 1.023125 -0.067913 -21.00000 0.11805 0.06664 = 0.10892 0.01343 0.02683 -0.02096 AFIX 137 H34A 2 0.687566 1.079563 -0.065912 -21.00000 -1.50000 H34B 2 0.768016 1.025330 -0.125376 -21.00000 -1.50000 H34C 2 0.836605 1.015823 -0.046510 -21.00000 -1.50000 AFIX 0 MOLE 4 PART 0 SAME C21 > C34 C41 1 0.215095 0.811848 0.213898 11.00000 0.09953 0.15772 = 0.09497 -0.06284 -0.02986 -0.03676 AFIX 43 H41 2 0.217060 0.809687 0.160529 11.00000 -1.20000 AFIX 0 C42 1 0.100469 0.869511 0.243426 11.00000 0.07306 0.12107 = 0.07811 -0.05078 -0.00282 -0.01879 AFIX 43 H42 2 0.025784 0.902944 0.211009 11.00000 -1.20000 AFIX 0 C43 1 0.100766 0.875493 0.319906 11.00000 0.07143 0.09187 = 0.11947 -0.03062 -0.00398 -0.01019 AFIX 43 H43 2 0.029173 0.916067 0.338735 11.00000 -1.20000 AFIX 0 C44 1 0.209522 0.820220 0.370509 11.00000 0.06888 0.09962 = 0.11832 -0.06309 0.00537 -0.04405 C45 1 0.316052 0.763939 0.337909 11.00000 0.07383 0.07118 = 0.06913 -0.00117 -0.04632 -0.01750 C46 1 0.418681 0.705817 0.385536 11.00000 0.09619 0.09613 = 0.09941 -0.05723 -0.00628 -0.04829 C47 1 0.419773 0.700491 0.466103 11.00000 0.12597 0.11940 = 0.03419 -0.02068 -0.02165 -0.05147 C48 1 0.522756 0.635112 0.508894 11.00000 0.13856 0.19160 = 0.04735 -0.05357 -0.00793 -0.08853 AFIX 43 H48 2 0.528201 0.627820 0.564457 11.00000 -1.20000 AFIX 0 C49 1 0.618506 0.579838 0.472022 11.00000 0.10192 0.14666 = 0.05979 -0.02165 -0.03101 -0.02756 AFIX 43 H49 2 0.689218 0.535172 0.501739 11.00000 -1.20000 AFIX 0 C50 1 0.608497 0.591438 0.389685 11.00000 0.09020 0.12343 = 0.06295 -0.04108 -0.01201 -0.03547 AFIX 43 H50 2 0.671723 0.552359 0.365010 11.00000 -1.20000 AFIX 0 C51 1 0.220382 0.820919 0.449973 11.00000 0.07369 0.14687 = 0.09340 -0.07074 -0.00573 -0.04568 PART 2 AFIX 43 H51 2 0.155697 0.863292 0.470164 -31.00000 -1.20000 AFIX 0 PART 0 C52 1 0.316940 0.764850 0.495998 11.00000 0.10895 0.14678 = 0.09975 -0.10148 0.01807 -0.04791 PART 1 AFIX 43 H52 2 0.319713 0.766289 0.549098 31.00000 -1.20000 AFIX 0 C53 1 0.117267 0.892703 0.481082 31.00000 0.11520 0.16098 = 0.11537 -0.10244 0.03334 -0.05085 AFIX 137 H53A 2 0.133086 0.882838 0.537409 31.00000 -1.50000 H53B 2 0.019846 0.886984 0.481332 31.00000 -1.50000 H53C 2 0.133864 0.953542 0.444114 31.00000 -1.50000 AFIX 0 PART 0 N41 3 0.319085 0.761142 0.259640 11.00000 0.07910 0.08524 = 0.07538 -0.04524 -0.02115 -0.01703 N42 3 0.515949 0.653639 0.346176 11.00000 0.10088 0.09318 = 0.06772 -0.02640 -0.04242 -0.02079 PART 2 C54 1 0.321771 0.770446 0.568242 -31.00000 0.11520 0.16098 = 0.11537 -0.10244 0.03334 -0.05085 AFIX 137 H54A 2 0.379179 0.815983 0.560246 -31.00000 -1.50000 H54B 2 0.363727 0.711465 0.605610 -31.00000 -1.50000 H54C 2 0.225994 0.788042 0.592494 -31.00000 -1.50000 AFIX 0 MOLE 5 PART 0 SAME C21 > C34 C61 1 0.280498 0.565255 0.282401 11.00000 0.09661 0.14536 = 0.05764 -0.03956 -0.01038 -0.01901 AFIX 43 H61 2 0.213247 0.613076 0.293028 11.00000 -1.20000 AFIX 0 C62 1 0.238232 0.480452 0.296239 11.00000 0.18566 0.15093 = 0.09590 -0.03500 -0.03274 -0.10939 AFIX 43 H62 2 0.143917 0.470861 0.317078 11.00000 -1.20000 AFIX 0 C63 1 0.339674 0.413445 0.278147 11.00000 0.20860 0.11200 = 0.07118 -0.03375 -0.06330 -0.04114 AFIX 43 H63 2 0.312250 0.357903 0.286032 11.00000 -1.20000 AFIX 0 C64 1 0.482481 0.423799 0.248423 11.00000 0.12527 0.15833 = 0.06987 -0.05224 -0.00711 -0.06724 C65 1 0.517582 0.507192 0.238920 11.00000 0.11113 0.10763 = 0.08683 -0.06909 -0.03677 -0.01485 C66 1 0.653902 0.522932 0.211067 11.00000 0.08929 0.14370 = 0.08108 -0.03054 -0.02402 -0.03817 C67 1 0.756750 0.457030 0.192611 11.00000 0.13764 0.07966 = 0.10710 -0.01744 -0.04801 0.03653 C68 1 0.892456 0.476128 0.172100 11.00000 0.14957 0.11292 = 0.07764 -0.03110 -0.05138 0.02657 AFIX 43 H68 2 0.969788 0.431390 0.164727 11.00000 -1.20000 AFIX 0 C69 1 0.914285 0.560156 0.162518 11.00000 0.08281 0.10628 = 0.07597 -0.03583 -0.01642 0.02270 AFIX 43 H69 2 1.005918 0.575660 0.143572 11.00000 -1.20000 AFIX 0 C70 1 0.802638 0.623159 0.180436 11.00000 0.09539 0.11785 = 0.04344 -0.02089 -0.01671 -0.04951 AFIX 43 H70 2 0.821099 0.680248 0.175173 11.00000 -1.20000 AFIX 0 C71 1 0.591741 0.356863 0.231811 11.00000 0.16150 0.09184 = 0.07002 -0.04539 0.00690 -0.01878 PART 2 AFIX 43 H71 2 0.569680 0.299502 0.240773 -41.00000 -1.20000 AFIX 0 PART 0 C72 1 0.722269 0.370657 0.204549 11.00000 0.19204 0.08697 = 0.06512 -0.00638 0.01225 0.01140 PART 1 AFIX 43 H72 2 0.792599 0.324667 0.192917 41.00000 -1.20000 AFIX 0 C73 1 0.568737 0.261058 0.243179 41.00000 0.13203 0.09198 = 0.08251 -0.02984 -0.01855 -0.03697 AFIX 137 H73A 2 0.499761 0.266606 0.207370 41.00000 -1.50000 H73B 2 0.533547 0.229868 0.301185 41.00000 -1.50000 H73C 2 0.658376 0.226200 0.228160 41.00000 -1.50000 AFIX 0 PART 0 N61 3 0.414683 0.576263 0.254563 11.00000 0.10639 0.11862 = 0.07133 -0.04316 -0.00537 -0.03687 N62 3 0.672011 0.606398 0.204482 11.00000 0.10924 0.08549 = 0.06572 -0.02890 -0.02523 -0.02802 PART 2 C74 1 0.797721 0.304555 0.179995 -41.00000 0.13203 0.09198 = 0.08251 -0.02984 -0.01855 -0.03697 AFIX 137 H74A 2 0.748220 0.252445 0.202127 -41.00000 -1.50000 H74B 2 0.889938 0.286574 0.200420 -41.00000 -1.50000 H74C 2 0.810826 0.325742 0.119274 -41.00000 -1.50000 AFIX 0 MOLE 6 PART 0 O81 7 0.606176 0.061980 0.258472 11.00000 0.16866 0.17299 = 0.10373 -0.04699 -0.00768 -0.06086 C81 1 0.568920 0.029036 0.331569 11.00000 0.10747 0.10401 = 0.11987 -0.03722 -0.00541 -0.01839 C82 1 0.632381 0.042531 0.393707 11.00000 0.12305 0.15769 = 0.09478 0.01911 -0.02554 -0.03128 AFIX 137 H82A 2 0.715482 0.071553 0.366930 11.00000 -1.50000 H82B 2 0.660571 -0.016230 0.436416 11.00000 -1.50000 H82C 2 0.563528 0.081295 0.419326 11.00000 -1.50000 AFIX 0 C83 1 0.458305 -0.023159 0.362618 11.00000 0.19153 0.15319 = 0.18291 -0.10108 0.08229 -0.08064 AFIX 137 H83A 2 0.442875 -0.043558 0.319812 11.00000 -1.50000 H83B 2 0.371596 0.014029 0.377817 11.00000 -1.50000 H83C 2 0.484179 -0.075933 0.411633 11.00000 -1.50000 AFIX 0 HKLF 4 Covalent radii and connectivity table for 2005src0354 in P-1 C 0.770 H 0.320 N 0.700 S 1.030 FE 1.240 ZN 1.330 O 0.660 Fe1 - N22 N42 N61 N41 N21 N62 Zn1 - S11 S2 S1 S12 C1 - C2 S4 S1 C2 - C1 S2 S3 C3 - S5 S4 S3 S1 - C1 Zn1 S2 - C2 Zn1 S3 - C3 C2 S4 - C1 C3 S5 - C3 C11 - C12 S11 S13 C12 - C11 S14 S12 C13 - S15 S14 S13 S11 - C11 Zn1 S12 - C12 Zn1 S13 - C13 C11 S14 - C13 C12 S15 - C13 C21 - N21 C22 C22 - C23 C21 C23 - C22 C24 C24 - C25 C23 C31 C25 - C26 N21 C24 C26 - C25 N22 C27 C27 - C28 C26 C32 C28 - C27 C29 C29 - C28 C30 C30 - N22 C29 C31 - C32 C24 C33_a C32 - C31 C34_b C27 C33_a - C31 N21 - C21 C25 Fe1 N22 - C30 C26 Fe1 C34_b - C32 C41 - N41 C42 C42 - C43 C41 C43 - C42 C44 C44 - C45 C51 C43 C45 - C46 N41 C44 C46 - C45 C47 N42 C47 - C48 C46 C52 C48 - C47 C49 C49 - C48 C50 C50 - N42 C49 C51 - C52 C44 C53_a C52 - C51 C54_b C47 C53_a - C51 N41 - C41 C45 Fe1 N42 - C50 C46 Fe1 C54_b - C52 C61 - N61 C62 C62 - C63 C61 C63 - C62 C64 C64 - C65 C71 C63 C65 - C66 N61 C64 C66 - N62 C65 C67 C67 - C68 C66 C72 C68 - C69 C67 C69 - C68 C70 C70 - N62 C69 C71 - C72 C64 C73_a C72 - C71 C74_b C67 C73_a - C71 N61 - C61 C65 Fe1 N62 - C70 C66 Fe1 C74_b - C72 O81 - C81 C81 - O81 C83 C82 C82 - C81 C83 - C81 31008 Reflections read, of which 25 rejected -12 =< h =< 12, -20 =< k =< 20, -22 =< l =< 22, Max. 2-theta = 54.96 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 8 2 0 26.95 8.99 4 49.78 -8 -2 1 77.19 20.82 2 130.65 8 5 1 -0.29 0.98 4 6.93 3 3 2 146.39 9.18 5 67.23 9 10 2 0.23 0.88 4 10.13 2 18 3 -8.32 6.10 2 35.19 -9 -2 4 0.41 5.55 3 36.78 -7 2 4 110.68 56.18 2 449.56 1 2 4 65.86 4.10 8 20.57 10 3 5 -0.19 0.19 3 7.71 -8 -7 7 -7.21 3.68 2 29.01 9 -2 7 122.87 32.81 2 171.07 -6 -1 7 5.47 2.11 7 11.50 -6 0 7 46.64 12.21 5 114.34 0 13 7 57.64 26.51 2 135.76 8 3 10 30.59 18.50 3 103.99 -3 5 10 0.07 0.78 6 4.45 6 7 11 58.40 7.31 5 47.13 -2 10 14 -0.18 0.25 2 6.88 2 3 16 -10.72 7.10 4 37.04 20 Inconsistent equivalents 8874 Unique reflections, of which 0 suppressed R(int) = 0.2174 R(sigma) = 0.3764 Friedel opposites merged Maximum memory for data reduction = 6059 / 93208 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3776 before cycle 1 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.024 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.011 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29883 0.00139 -0.174 OSF 2 0.65485 0.02454 0.019 FVAR 2 3 0.71790 0.02479 -0.073 FVAR 3 4 0.71330 0.02447 -0.137 FVAR 4 Mean shift/esd = 0.092 Maximum = 0.433 for U11 C67 Max. shift = 0.045 A for H74C_b Max. dU =-0.002 for C66 Least-squares cycle 2 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3773 before cycle 2 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.015; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29859 0.00138 -0.175 OSF 2 0.65564 0.02455 0.032 FVAR 2 3 0.71688 0.02483 -0.041 FVAR 3 4 0.71170 0.02441 -0.065 FVAR 4 Mean shift/esd = 0.043 Maximum = -0.263 for U22 C67 Max. shift = 0.044 A for H54C_b Max. dU =-0.001 for C72 Least-squares cycle 3 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 3 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29852 0.00138 -0.045 OSF 2 0.65587 0.02457 0.009 FVAR 2 3 0.71714 0.02487 0.010 FVAR 3 4 0.71125 0.02441 -0.019 FVAR 4 Mean shift/esd = 0.016 Maximum = -0.088 for U22 C67 Max. shift = 0.046 A for H54A_b Max. dU = 0.000 for C23 Least-squares cycle 4 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 4 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29850 0.00138 -0.014 OSF 2 0.65606 0.02459 0.008 FVAR 2 3 0.71748 0.02489 0.014 FVAR 3 4 0.71098 0.02440 -0.011 FVAR 4 Mean shift/esd = 0.009 Maximum = -0.072 for tors H54A_b Max. shift = 0.040 A for H54C_b Max. dU = 0.000 for C24 Least-squares cycle 5 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 5 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29850 0.00138 -0.006 OSF 2 0.65603 0.02459 -0.001 FVAR 2 3 0.71797 0.02491 0.020 FVAR 3 4 0.71063 0.02439 -0.014 FVAR 4 Mean shift/esd = 0.005 Maximum = 0.064 for tors H54A_b Max. shift = 0.035 A for H54A_b Max. dU = 0.000 for C53_a Least-squares cycle 6 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 6 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 -0.002 OSF 2 0.65605 0.02459 0.001 FVAR 2 3 0.71803 0.02492 0.002 FVAR 3 4 0.71043 0.02437 -0.008 FVAR 4 Mean shift/esd = 0.003 Maximum = -0.054 for tors H54A_b Max. shift = 0.030 A for H54C_b Max. dU = 0.000 for C31 Least-squares cycle 7 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 7 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 -0.002 OSF 2 0.65603 0.02459 -0.001 FVAR 2 3 0.71829 0.02492 0.011 FVAR 3 4 0.71029 0.02437 -0.006 FVAR 4 Mean shift/esd = 0.002 Maximum = 0.048 for tors H54A_b Max. shift = 0.026 A for H54A_b Max. dU = 0.000 for C53_a Least-squares cycle 8 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 8 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 -0.001 OSF 2 0.65603 0.02459 0.000 FVAR 2 3 0.71829 0.02493 0.000 FVAR 3 4 0.71022 0.02436 -0.003 FVAR 4 Mean shift/esd = 0.001 Maximum = -0.041 for tors H54A_b Max. shift = 0.023 A for H54C_b Max. dU = 0.000 for C31 Least-squares cycle 9 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 9 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65602 0.02459 -0.001 FVAR 2 3 0.71843 0.02493 0.006 FVAR 3 4 0.71016 0.02436 -0.002 FVAR 4 Mean shift/esd = 0.001 Maximum = 0.037 for tors H54A_b Max. shift = 0.020 A for H54A_b Max. dU = 0.000 for C53_a Least-squares cycle 10 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 10 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 -0.001 OSF 2 0.65602 0.02459 0.000 FVAR 2 3 0.71842 0.02493 -0.001 FVAR 3 4 0.71014 0.02436 -0.001 FVAR 4 Mean shift/esd = 0.001 Maximum = -0.032 for tors H54A_b Max. shift = 0.017 A for H54C_b Max. dU = 0.000 for C69 Least-squares cycle 11 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 11 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65601 0.02459 0.000 FVAR 2 3 0.71850 0.02493 0.003 FVAR 3 4 0.71011 0.02435 -0.001 FVAR 4 Mean shift/esd = 0.001 Maximum = 0.028 for tors H54A_b Max. shift = 0.015 A for H54A_b Max. dU = 0.000 for C53_a Least-squares cycle 12 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 12 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65602 0.02459 0.000 FVAR 2 3 0.71848 0.02493 -0.001 FVAR 3 4 0.71010 0.02435 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = -0.025 for tors H54A_b Max. shift = 0.013 A for H54C_b Max. dU = 0.000 for C53_a Least-squares cycle 13 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 13 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65601 0.02459 0.000 FVAR 2 3 0.71852 0.02493 0.002 FVAR 3 4 0.71009 0.02435 -0.001 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.022 for tors H54A_b Max. shift = 0.012 A for H54A_b Max. dU = 0.000 for C53_a Least-squares cycle 14 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 14 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65602 0.02459 0.000 FVAR 2 3 0.71850 0.02493 -0.001 FVAR 3 4 0.71008 0.02435 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = -0.019 for tors H54A_b Max. shift = 0.010 A for H54C_b Max. dU = 0.000 for C53_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 15 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65601 0.02459 0.000 FVAR 2 3 0.71853 0.02493 0.001 FVAR 3 4 0.71008 0.02435 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.017 for tors H54A_b Max. shift = 0.009 A for H54B_b Max. dU = 0.000 for C53_a Least-squares cycle 16 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 16 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65602 0.02459 0.000 FVAR 2 3 0.71852 0.02493 -0.001 FVAR 3 4 0.71008 0.02435 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = -0.015 for tors H54A_b Max. shift = 0.008 A for H54C_b Max. dU = 0.000 for C53_a Least-squares cycle 17 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 17 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65601 0.02459 0.000 FVAR 2 3 0.71854 0.02493 0.001 FVAR 3 4 0.71007 0.02435 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.013 for tors H54A_b Max. shift = 0.007 A for H54B_b Max. dU = 0.000 for C53_a Least-squares cycle 18 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 18 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65602 0.02459 0.000 FVAR 2 3 0.71852 0.02493 0.000 FVAR 3 4 0.71007 0.02435 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = -0.011 for tors H54A_b Max. shift = 0.006 A for H54C_b Max. dU = 0.000 for C53_a Least-squares cycle 19 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 19 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65601 0.02459 0.000 FVAR 2 3 0.71854 0.02493 0.001 FVAR 3 4 0.71007 0.02435 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = 0.010 for tors H54A_b Max. shift = 0.005 A for H54C_b Max. dU = 0.000 for C53_a Least-squares cycle 20 Maximum vector length = 511 Memory required = 7805 / 860037 wR2 = 0.3772 before cycle 20 for 8874 data and 624 / 624 parameters Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29849 0.00138 0.000 OSF 2 0.65602 0.02459 0.000 FVAR 2 3 0.71853 0.02493 0.000 FVAR 3 4 0.71007 0.02435 0.000 FVAR 4 Mean shift/esd = 0.000 Maximum = -0.009 for tors H54A_b Max. shift = 0.005 A for H54C_b Max. dU = 0.000 for C53_a Largest correlation matrix elements -0.687 U23 C52 / U22 C52 0.646 x C64 / x C63 -0.632 U23 C83 / U33 C83 -0.680 U23 C52 / U33 C52 -0.645 U23 C53_a / U22 C53_a -0.611 U23 C3 / U33 C3 -0.677 U23 C53_a / U33 C53_a -0.644 U23 S5 / U33 S5 -0.608 U23 N21 / U22 N21 -0.658 z C54_b / y C54_b 0.641 y C69 / y C68 -0.606 U23 C21 / U33 C21 -0.654 U23 C26 / U22 C26 -0.637 U23 C83 / U22 C83 -0.603 U12 C83 / U13 C83 -0.653 U23 S5 / U22 S5 -0.636 U23 C26 / U33 C26 -0.603 U23 C3 / U22 C3 0.653 x C72 / x C71 -0.634 z C53_a / y C53_a -0.602 U23 C1 / U33 C1 0.649 z C29 / z C28 0.632 x C68 / x C67 -0.602 z C74_b / y C74_b Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H21 0.3413 0.6585 0.1042 43 0.950 0.000 C21 N21 C22 H22 0.3450 0.7230 -0.0434 43 0.950 0.000 C22 C23 C21 H23 0.4690 0.8414 -0.1204 43 0.950 0.000 C23 C22 C24 H28 0.7886 0.9874 0.0910 43 0.950 0.000 C28 C27 C29 H29 0.7639 0.9125 0.2338 43 0.950 0.000 C29 C28 C30 H30 0.6405 0.7919 0.2940 43 0.950 0.000 C30 N22 C29 H31 0.6300 0.9491 -0.1218 43 0.950 0.000 C31 C32 C24 H32 0.7330 1.0028 -0.0507 43 0.950 0.000 C32 C31 C27 H33A 0.5455 1.0017 -0.1759 137 0.980 0.000 C33_a C31 H33A_a H33B 0.6625 0.9171 -0.1820 137 0.980 0.000 C33_a C31 H33A_a H33C 0.7085 1.0038 -0.1782 137 0.980 0.000 C33_a C31 H33A_a H34A 0.6839 1.0798 -0.0685 137 0.980 0.000 C34_b C32 H34A_b H34B 0.7671 1.0246 -0.1266 137 0.980 0.000 C34_b C32 H34A_b H34C 0.8347 1.0188 -0.0487 137 0.980 0.000 C34_b C32 H34A_b H41 0.2163 0.8090 0.1607 43 0.950 0.000 C41 N41 C42 H42 0.0262 0.9035 0.2105 43 0.950 0.000 C42 C43 C41 H43 0.0291 0.9164 0.3381 43 0.950 0.000 C43 C42 C44 H48 0.5293 0.6273 0.5643 43 0.950 0.000 C48 C47 C49 H49 0.6891 0.5347 0.5016 43 0.950 0.000 C49 C48 C50 H50 0.6710 0.5523 0.3649 43 0.950 0.000 C50 N42 C49 H51 0.1557 0.8632 0.4708 43 0.950 0.000 C51 C52 C44 H52 0.3207 0.7659 0.5491 43 0.950 0.000 C52 C51 C47 H53A 0.1354 0.8827 0.5378 137 0.980 0.000 C53_a C51 H53A_a H53B 0.0204 0.8856 0.4833 137 0.980 0.000 C53_a C51 H53A_a H53C 0.1330 0.9531 0.4444 137 0.980 0.000 C53_a C51 H53A_a H54A 0.3761 0.8190 0.5594 137 0.980 0.000 C54_b C52 H54A_b H54B 0.3614 0.7145 0.6068 137 0.980 0.000 C54_b C52 H54A_b H54C 0.2232 0.7906 0.5912 137 0.980 0.000 C54_b C52 H54A_b H61 0.2125 0.6134 0.2920 43 0.950 0.000 C61 N61 C62 H62 0.1441 0.4706 0.3177 43 0.950 0.000 C62 C63 C61 H63 0.3118 0.3582 0.2862 43 0.950 0.000 C63 C62 C64 H68 0.9706 0.4320 0.1649 43 0.950 0.000 C68 C69 C67 H69 1.0057 0.5766 0.1429 43 0.950 0.000 C69 C68 C70 H70 0.8208 0.6800 0.1757 43 0.950 0.000 C70 N62 C69 H71 0.5707 0.2998 0.2398 43 0.950 0.000 C71 C72 C64 H72 0.7936 0.3256 0.1926 43 0.950 0.000 C72 C71 C67 H73A 0.5053 0.2678 0.2029 137 0.980 0.000 C73_a C71 H73A_a H73B 0.5241 0.2331 0.2991 137 0.980 0.000 C73_a C71 H73A_a H73C 0.6583 0.2248 0.2324 137 0.980 0.000 C73_a C71 H73A_a H74A 0.7487 0.2531 0.2011 137 0.980 0.000 C74_b C72 H74A_b H74B 0.8904 0.2858 0.2019 137 0.980 0.000 C74_b C72 H74A_b H74C 0.8149 0.3260 0.1193 137 0.980 0.000 C74_b C72 H74A_b H82A 0.7153 0.0716 0.3683 137 0.980 0.000 C82 C81 H82A H82B 0.6596 -0.0162 0.4373 137 0.980 0.000 C82 C81 H82A H82C 0.5624 0.0813 0.4197 137 0.980 0.000 C82 C81 H82A H83A 0.4452 -0.0448 0.3203 137 0.980 0.000 C83 C81 H83A H83B 0.3716 0.0153 0.3758 137 0.980 0.000 C83 C81 H83A H83C 0.4829 -0.0745 0.4126 137 0.980 0.000 C83 C81 H83A 2005src0354 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Fe1 0.49444 0.68676 0.22890 1.00000 0.08836 0.09958 0.07242 -0.03851 -0.02457 -0.02106 0.08125 0.00323 0.00027 0.00020 0.00016 0.00000 0.00197 0.00237 0.00190 0.00177 0.00151 0.00171 0.00096 Zn1 0.10018 0.22843 0.31263 1.00000 0.10357 0.10041 0.06516 -0.03442 -0.02779 -0.02034 0.08504 0.00274 0.00024 0.00017 0.00013 0.00000 0.00172 0.00197 0.00149 0.00140 0.00125 0.00142 0.00086 C1 0.02611 0.16670 0.18243 1.00000 0.12967 0.09684 0.04523 -0.04769 -0.02010 0.00215 0.08593 0.02633 0.00223 0.00148 0.00110 0.00000 0.01719 0.01707 0.01204 0.01226 0.01179 0.01410 0.00614 C2 0.10568 0.23137 0.13930 1.00000 0.08271 0.07133 0.04710 -0.01753 -0.03756 -0.00027 0.06592 0.02244 0.00183 0.00131 0.00103 0.00000 0.01242 0.01395 0.01122 0.01058 0.00971 0.01088 0.00498 C3 0.00132 0.19687 0.02959 1.00000 0.08187 0.17913 0.07223 -0.07289 -0.00577 -0.03478 0.10073 0.02353 0.00189 0.00161 0.00114 0.00000 0.01270 0.02262 0.01409 0.01528 0.01064 0.01392 0.00712 S1 -0.00259 0.12368 0.29179 1.00000 0.14707 0.12496 0.08199 -0.04591 -0.01020 -0.05554 0.11014 0.00705 0.00066 0.00044 0.00034 0.00000 0.00512 0.00530 0.00402 0.00383 0.00358 0.00423 0.00205 S2 0.20244 0.28362 0.17555 1.00000 0.09428 0.11034 0.05938 -0.03561 -0.01446 -0.02380 0.08445 0.00623 0.00052 0.00038 0.00028 0.00000 0.00349 0.00448 0.00311 0.00315 0.00268 0.00317 0.00161 S3 0.10700 0.26788 0.03160 1.00000 0.09538 0.12139 0.06682 -0.04265 -0.02890 -0.00390 0.09136 0.00661 0.00053 0.00040 0.00029 0.00000 0.00360 0.00491 0.00339 0.00340 0.00283 0.00337 0.00174 S4 -0.05809 0.13223 0.12772 1.00000 0.11904 0.15427 0.09276 -0.07077 -0.02165 -0.04312 0.10900 0.00648 0.00062 0.00046 0.00035 0.00000 0.00431 0.00588 0.00434 0.00430 0.00349 0.00411 0.00206 S5 -0.03632 0.19416 -0.05638 1.00000 0.09468 0.22215 0.09879 -0.09940 -0.03235 -0.00613 0.12600 0.00754 0.00059 0.00054 0.00037 0.00000 0.00385 0.00779 0.00436 0.00502 0.00337 0.00442 0.00257 C11 0.14892 0.24545 0.46941 1.00000 0.05987 0.07561 0.09174 -0.01519 -0.02718 -0.00433 0.07880 0.02353 0.00184 0.00132 0.00113 0.00000 0.01132 0.01465 0.01466 0.01215 0.01079 0.01104 0.00565 C12 0.03551 0.31253 0.44779 1.00000 0.08509 0.10285 0.07921 -0.04332 -0.01977 -0.02599 0.08249 0.02190 0.00201 0.00145 0.00112 0.00000 0.01354 0.01683 0.01362 0.01291 0.01138 0.01302 0.00581 C13 0.07491 0.31696 0.58862 1.00000 0.07490 0.07528 0.08653 -0.05249 -0.00252 -0.02256 0.07098 0.02018 0.00169 0.00118 0.00105 0.00000 0.01128 0.01373 0.01346 0.01161 0.01008 0.01028 0.00514 S11 0.24116 0.17482 0.41871 1.00000 0.10824 0.09584 0.07998 -0.04550 -0.03140 0.00021 0.09035 0.00666 0.00056 0.00039 0.00032 0.00000 0.00395 0.00430 0.00366 0.00343 0.00307 0.00334 0.00169 S12 -0.04351 0.34396 0.35763 1.00000 0.09132 0.10303 0.06375 -0.02717 -0.03233 -0.01406 0.08381 0.00622 0.00051 0.00037 0.00028 0.00000 0.00344 0.00432 0.00319 0.00309 0.00269 0.00312 0.00161 S13 0.19772 0.23252 0.56533 1.00000 0.08890 0.11735 0.07097 -0.03759 -0.03640 -0.01714 0.08723 0.00600 0.00051 0.00039 0.00030 0.00000 0.00348 0.00467 0.00332 0.00328 0.00278 0.00333 0.00169 S14 -0.03253 0.37596 0.51174 1.00000 0.08784 0.10978 0.07888 -0.04604 -0.02476 -0.01913 0.08573 0.00604 0.00051 0.00038 0.00030 0.00000 0.00337 0.00449 0.00347 0.00339 0.00285 0.00315 0.00163 S15 0.07006 0.34190 0.67203 1.00000 0.09689 0.15592 0.08579 -0.06305 -0.02155 -0.02911 0.10380 0.00662 0.00056 0.00045 0.00033 0.00000 0.00381 0.00582 0.00387 0.00403 0.00310 0.00379 0.00198 C21 0.39402 0.70573 0.07244 1.00000 0.08555 0.10849 0.09901 -0.06104 -0.03136 -0.00204 0.08973 0.02100 0.00176 0.00126 0.00117 0.00000 0.01347 0.01754 0.01723 0.01500 0.01222 0.01212 0.00623 H21 0.34129 0.65854 0.10422 1.00000 0.10768 0.00000 0.00000 C22 0.39490 0.74533 -0.01630 1.00000 0.12040 0.10424 0.08066 -0.04566 -0.03091 0.01834 0.10149 0.02703 0.00223 0.00146 0.00123 0.00000 0.01874 0.02038 0.01753 0.01548 0.01450 0.01572 0.00705 H22 0.34501 0.72303 -0.04336 1.00000 0.12178 0.00000 0.00000 C23 0.46830 0.81569 -0.06195 1.00000 0.09214 0.10297 0.08921 -0.03976 0.00666 0.02515 0.10286 0.03034 0.00209 0.00151 0.00123 0.00000 0.01640 0.02039 0.01720 0.01650 0.01396 0.01417 0.00731 H23 0.46897 0.84135 -0.12045 1.00000 0.12343 0.00000 0.00000 C24 0.54310 0.85029 -0.02231 1.00000 0.09574 0.10192 0.08398 -0.02753 -0.03529 -0.01590 0.09211 0.02522 0.00205 0.00133 0.00111 0.00000 0.01552 0.01876 0.01740 0.01533 0.01345 0.01367 0.00653 C25 0.53788 0.80821 0.06431 1.00000 0.10545 0.08530 0.06199 -0.00566 -0.03012 -0.02288 0.08645 0.02285 0.00203 0.00127 0.00104 0.00000 0.01568 0.01708 0.01486 0.01306 0.01210 0.01302 0.00598 C26 0.60064 0.84013 0.10829 1.00000 0.07035 0.11775 0.08332 -0.07082 -0.01504 0.00612 0.08262 0.02251 0.00177 0.00134 0.00110 0.00000 0.01270 0.01999 0.01673 0.01628 0.01207 0.01280 0.00618 C27 0.67705 0.91094 0.06695 1.00000 0.08290 0.07865 0.09374 -0.01578 -0.03569 -0.01012 0.08659 0.02650 0.00199 0.00130 0.00128 0.00000 0.01442 0.01695 0.01757 0.01472 0.01337 0.01227 0.00613 C28 0.73749 0.93829 0.11551 1.00000 0.09967 0.11068 0.10732 -0.04253 -0.00927 -0.02642 0.10374 0.02755 0.00207 0.00139 0.00140 0.00000 0.01614 0.01984 0.01949 0.01742 0.01501 0.01380 0.00687 H28 0.78858 0.98736 0.09100 1.00000 0.12448 0.00000 0.00000 C29 0.72309 0.89387 0.19963 1.00000 0.08062 0.14918 0.09329 -0.06164 -0.01749 -0.01082 0.10245 0.02546 0.00201 0.00153 0.00130 0.00000 0.01443 0.02425 0.01892 0.01797 0.01350 0.01524 0.00724 H29 0.76386 0.91250 0.23378 1.00000 0.12294 0.00000 0.00000 C30 0.64888 0.82144 0.23548 1.00000 0.06601 0.10019 0.08315 -0.04457 -0.00667 -0.00733 0.08095 0.02474 0.00181 0.00132 0.00109 0.00000 0.01213 0.01772 0.01479 0.01396 0.01116 0.01175 0.00570 H30 0.64047 0.79194 0.29402 1.00000 0.09714 0.00000 0.00000 C31 0.62193 0.92233 -0.06301 1.00000 0.08243 0.10909 0.06013 0.01270 0.04272 -0.00859 0.10602 0.03381 0.00203 0.00139 0.00108 0.00000 0.01528 0.02090 0.01535 0.01474 0.01231 0.01402 0.00805 H31_b 0.63003 0.94911 -0.12178 0.34398 0.12722 0.02459 0.00000 C32 0.68402 0.95314 -0.02196 1.00000 0.11774 0.08785 0.15703 -0.05134 -0.04445 -0.00171 0.11706 0.03096 0.00239 0.00147 0.00141 0.00000 0.01965 0.02006 0.02920 0.02072 0.01917 0.01530 0.00904 H32_a 0.73304 1.00280 -0.05072 0.65602 0.14047 0.02459 0.00000 C33_a 0.63588 0.96514 -0.15851 0.65602 0.12022 0.06884 0.11083 0.01013 0.02669 -0.02393 0.11762 0.04116 0.00317 0.00191 0.00137 0.02459 0.02356 0.02139 0.02589 0.01834 0.01911 0.01783 0.01108 H33A_a 0.54546 1.00166 -0.17593 0.65602 0.17643 0.02459 0.00000 H33B_a 0.66254 0.91709 -0.18202 0.65602 0.17643 0.02459 0.00000 H33C_a 0.70852 1.00384 -0.17823 0.65602 0.17643 0.02459 0.00000 N21 0.46760 0.73566 0.10976 1.00000 0.07637 0.11083 0.07640 -0.05409 -0.03756 -0.00363 0.07936 0.01666 0.00141 0.00104 0.00081 0.00000 0.01006 0.01441 0.01096 0.01101 0.00881 0.00958 0.00464 N22 0.59042 0.79236 0.19213 1.00000 0.10602 0.11368 0.06670 -0.04661 -0.03052 -0.01718 0.08825 0.01884 0.00157 0.00105 0.00092 0.00000 0.01206 0.01430 0.01147 0.01106 0.00958 0.01037 0.00502 C34_b 0.74653 1.02375 -0.06957 0.34398 0.12022 0.06884 0.11083 0.01013 0.02669 -0.02393 0.11762 0.07392 0.00613 0.00352 0.00292 0.02459 0.02356 0.02139 0.02589 0.01834 0.01911 0.01783 0.01108 H34A_b 0.68388 1.07983 -0.06848 0.34398 0.17643 0.02459 0.00000 H34B_b 0.76713 1.02463 -0.12663 0.34398 0.17643 0.02459 0.00000 H34C_b 0.83467 1.01883 -0.04870 0.34398 0.17643 0.02459 0.00000 C41 0.21463 0.81175 0.21386 1.00000 0.10100 0.15845 0.09053 -0.05848 -0.02862 -0.04073 0.10653 0.02376 0.00209 0.00146 0.00117 0.00000 0.01635 0.02342 0.01644 0.01702 0.01476 0.01649 0.00749 H41 0.21632 0.80904 0.16074 1.00000 0.12783 0.00000 0.00000 C42 0.10051 0.86977 0.24312 1.00000 0.07252 0.12561 0.07881 -0.05625 -0.00393 -0.01749 0.08684 0.02506 0.00187 0.00137 0.00120 0.00000 0.01335 0.01947 0.01546 0.01441 0.01137 0.01303 0.00623 H42 0.02616 0.90351 0.21052 1.00000 0.10421 0.00000 0.00000 C43 0.10070 0.87567 0.31953 1.00000 0.07060 0.09346 0.12559 -0.03090 -0.00721 -0.00910 0.10057 0.02932 0.00192 0.00133 0.00133 0.00000 0.01388 0.01764 0.02047 0.01574 0.01375 0.01238 0.00680 H43 0.02905 0.91639 0.33812 1.00000 0.12068 0.00000 0.00000 C44 0.20903 0.82033 0.37087 1.00000 0.07057 0.10009 0.12071 -0.06954 0.01238 -0.04638 0.08586 0.02216 0.00183 0.00129 0.00116 0.00000 0.01339 0.01823 0.01927 0.01605 0.01376 0.01321 0.00646 C45 0.31511 0.76417 0.33817 1.00000 0.07872 0.07405 0.06644 -0.00032 -0.04889 -0.02169 0.07321 0.02111 0.00177 0.00117 0.00097 0.00000 0.01306 0.01477 0.01348 0.01157 0.01151 0.01139 0.00572 C46 0.41841 0.70592 0.38545 1.00000 0.09508 0.10178 0.09840 -0.06201 -0.00290 -0.05021 0.08581 0.02120 0.00185 0.00124 0.00109 0.00000 0.01524 0.01789 0.01783 0.01543 0.01387 0.01381 0.00634 C47 0.41966 0.70032 0.46620 1.00000 0.12139 0.11725 0.03924 -0.02468 -0.01934 -0.04711 0.08752 0.02404 0.00207 0.00137 0.00100 0.00000 0.01795 0.01949 0.01228 0.01286 0.01221 0.01524 0.00665 C48 0.52335 0.63464 0.50874 1.00000 0.13626 0.18671 0.05160 -0.05641 -0.01108 -0.08179 0.11118 0.02334 0.00225 0.00156 0.00111 0.00000 0.02063 0.02794 0.01413 0.01704 0.01475 0.01987 0.00881 H48 0.52926 0.62731 0.56426 1.00000 0.13342 0.00000 0.00000 C49 0.61847 0.57953 0.47192 1.00000 0.09693 0.14094 0.06183 -0.02003 -0.03090 -0.02055 0.10161 0.02673 0.00196 0.00146 0.00111 0.00000 0.01606 0.02252 0.01532 0.01441 0.01221 0.01510 0.00727 H49 0.68911 0.53470 0.50156 1.00000 0.12193 0.00000 0.00000 C50 0.60813 0.59143 0.38971 1.00000 0.09526 0.12490 0.06050 -0.04051 -0.00943 -0.04072 0.08742 0.02256 0.00183 0.00132 0.00105 0.00000 0.01479 0.01997 0.01402 0.01372 0.01166 0.01422 0.00631 H50 0.67097 0.55231 0.36493 1.00000 0.10491 0.00000 0.00000 C51 0.22025 0.82092 0.45036 1.00000 0.07294 0.14576 0.09252 -0.07221 -0.00393 -0.04315 0.09121 0.02314 0.00193 0.00149 0.00119 0.00000 0.01367 0.02217 0.01668 0.01658 0.01243 0.01428 0.00710 H51_b 0.15574 0.86318 0.47078 0.28147 0.10945 0.02493 0.00000 C52 0.31744 0.76456 0.49608 1.00000 0.10333 0.13829 0.09999 -0.09635 0.01677 -0.04154 0.09792 0.02544 0.00217 0.00144 0.00120 0.00000 0.01669 0.02218 0.01811 0.01790 0.01452 0.01558 0.00744 H52_a 0.32073 0.76593 0.54914 0.71853 0.11751 0.02493 0.00000 C53_a 0.11789 0.89209 0.48187 0.71853 0.11678 0.16416 0.11797 -0.10529 0.03502 -0.05067 0.11867 0.03510 0.00266 0.00194 0.00172 0.02493 0.02168 0.03030 0.02389 0.02347 0.01803 0.02062 0.01082 H53A_a 0.13544 0.88267 0.53776 0.71853 0.17800 0.02493 0.00000 H53B_a 0.02039 0.88561 0.48334 0.71853 0.17800 0.02493 0.00000 H53C_a 0.13302 0.95307 0.44445 0.71853 0.17800 0.02493 0.00000 N41 0.31876 0.76137 0.25980 1.00000 0.08088 0.08684 0.07464 -0.04522 -0.01878 -0.02025 0.07327 0.01738 0.00140 0.00094 0.00084 0.00000 0.01042 0.01215 0.01088 0.00965 0.00882 0.00905 0.00427 N42 0.51567 0.65404 0.34624 1.00000 0.10507 0.09615 0.06308 -0.02505 -0.04195 -0.02283 0.08339 0.01792 0.00164 0.00110 0.00086 0.00000 0.01270 0.01398 0.01082 0.01037 0.01005 0.01076 0.00490 C54_b 0.31967 0.77269 0.56811 0.28147 0.11678 0.16416 0.11797 -0.10529 0.03502 -0.05067 0.11867 0.07727 0.00611 0.00454 0.00323 0.02493 0.02168 0.03030 0.02389 0.02347 0.01803 0.02062 0.01082 H54A_b 0.37610 0.81896 0.55942 0.28147 0.17800 0.02493 0.00000 H54B_b 0.36140 0.71453 0.60677 0.28147 0.17800 0.02493 0.00000 H54C_b 0.22316 0.79056 0.59124 0.28147 0.17800 0.02493 0.00000 C61 0.28005 0.56534 0.28212 1.00000 0.09586 0.14101 0.05919 -0.03981 -0.01490 -0.01672 0.09714 0.02645 0.00197 0.00143 0.00106 0.00000 0.01632 0.02296 0.01315 0.01409 0.01213 0.01590 0.00697 H61 0.21252 0.61344 0.29204 1.00000 0.11657 0.00000 0.00000 C62 0.23825 0.48041 0.29643 1.00000 0.17740 0.14945 0.10089 -0.03917 -0.03484 -0.10529 0.12818 0.02576 0.00246 0.00172 0.00138 0.00000 0.02680 0.02684 0.01847 0.01924 0.01832 0.02338 0.01012 H62 0.14414 0.47059 0.31769 1.00000 0.15381 0.00000 0.00000 C63 0.33934 0.41368 0.27825 1.00000 0.20843 0.10776 0.07129 -0.03388 -0.06264 -0.04026 0.11941 0.02620 0.00271 0.00161 0.00129 0.00000 0.03234 0.02218 0.01624 0.01545 0.01967 0.02117 0.00976 H63 0.31178 0.35816 0.28620 1.00000 0.14329 0.00000 0.00000 C64 0.48263 0.42384 0.24822 1.00000 0.12419 0.15965 0.06941 -0.05174 -0.00743 -0.06815 0.10739 0.02649 0.00243 0.00144 0.00123 0.00000 0.02053 0.02724 0.01498 0.01650 0.01426 0.02104 0.00834 C65 0.51718 0.50711 0.23904 1.00000 0.11238 0.10887 0.08649 -0.06749 -0.03777 -0.01604 0.08913 0.02252 0.00201 0.00135 0.00112 0.00000 0.01846 0.01982 0.01530 0.01463 0.01389 0.01626 0.00647 C66 0.65343 0.52318 0.21117 1.00000 0.09592 0.12457 0.08315 -0.02772 -0.02496 -0.03466 0.09921 0.02618 0.00205 0.00147 0.00120 0.00000 0.01754 0.02439 0.01542 0.01624 0.01331 0.01837 0.00712 C67 0.75718 0.45760 0.19257 1.00000 0.15588 0.06289 0.10657 -0.01916 -0.05084 0.03221 0.11539 0.03313 0.00255 0.00147 0.00145 0.00000 0.02607 0.01943 0.01998 0.01610 0.01976 0.01983 0.00872 C68 0.89313 0.47673 0.17205 1.00000 0.14578 0.11735 0.08053 -0.03297 -0.05055 0.02453 0.11783 0.03444 0.00243 0.00171 0.00134 0.00000 0.02422 0.02522 0.01697 0.01759 0.01704 0.02064 0.00876 H68 0.97060 0.43197 0.16490 1.00000 0.14139 0.00000 0.00000 C69 0.91440 0.56066 0.16224 1.00000 0.08212 0.10525 0.07534 -0.03563 -0.01995 0.02294 0.09163 0.02997 0.00193 0.00162 0.00119 0.00000 0.01481 0.02004 0.01475 0.01557 0.01173 0.01554 0.00678 H69 1.00573 0.57659 0.14289 1.00000 0.10996 0.00000 0.00000 C70 0.80254 0.62303 0.18053 1.00000 0.09094 0.11875 0.04496 -0.02258 -0.01688 -0.04732 0.08051 0.02150 0.00203 0.00134 0.00096 0.00000 0.01467 0.01915 0.01136 0.01205 0.01106 0.01548 0.00617 H70 0.82085 0.68001 0.17568 1.00000 0.09662 0.00000 0.00000 C71 0.59237 0.35717 0.23128 1.00000 0.16033 0.08899 0.07009 -0.04365 0.00291 -0.01752 0.10485 0.02990 0.00277 0.00134 0.00138 0.00000 0.02440 0.02052 0.01645 0.01454 0.01637 0.01961 0.00781 H71_b 0.57072 0.29984 0.23979 0.28993 0.12582 0.02435 0.00000 C72 0.72293 0.37147 0.20425 1.00000 0.18415 0.08915 0.06406 -0.00731 0.01090 0.01486 0.12899 0.03602 0.00278 0.00153 0.00137 0.00000 0.02889 0.02327 0.01641 0.01573 0.01752 0.02099 0.00981 H72_a 0.79358 0.32562 0.19262 0.71007 0.15479 0.02435 0.00000 C73_a 0.56775 0.26200 0.24246 0.71007 0.13194 0.09096 0.08603 -0.03147 -0.01720 -0.03498 0.09961 0.03207 0.00282 0.00157 0.00162 0.02435 0.02299 0.02374 0.01979 0.01757 0.01686 0.01814 0.00901 H73A_a 0.50528 0.26782 0.20293 0.71007 0.14941 0.02435 0.00000 H73B_a 0.52412 0.23313 0.29912 0.71007 0.14941 0.02435 0.00000 H73C_a 0.65827 0.22482 0.23242 0.71007 0.14941 0.02435 0.00000 N61 0.41465 0.57607 0.25475 1.00000 0.10681 0.11680 0.07167 -0.04180 -0.00774 -0.03655 0.09329 0.01954 0.00178 0.00113 0.00092 0.00000 0.01364 0.01601 0.01150 0.01120 0.01041 0.01261 0.00514 N62 0.67191 0.60642 0.20436 1.00000 0.10846 0.08662 0.06289 -0.02760 -0.02554 -0.02718 0.08159 0.02043 0.00160 0.00107 0.00084 0.00000 0.01374 0.01366 0.01023 0.00974 0.00939 0.01101 0.00465 C74_b 0.79929 0.30467 0.18006 0.28993 0.13194 0.09096 0.08603 -0.03147 -0.01720 -0.03498 0.09961 0.07492 0.00566 0.00350 0.00399 0.02435 0.02299 0.02374 0.01979 0.01757 0.01686 0.01814 0.00901 H74A_b 0.74874 0.25309 0.20114 0.28993 0.14941 0.02435 0.00000 H74B_b 0.89036 0.28585 0.20190 0.28993 0.14941 0.02435 0.00000 H74C_b 0.81489 0.32597 0.11934 0.28993 0.14941 0.02435 0.00000 O81 0.60646 0.06176 0.25856 1.00000 0.17020 0.17413 0.10386 -0.04695 -0.00604 -0.06450 0.14564 0.02329 0.00198 0.00139 0.00123 0.00000 0.01671 0.01901 0.01353 0.01413 0.01295 0.01392 0.00699 C81 0.57016 0.02905 0.33142 1.00000 0.10703 0.09921 0.11931 -0.03232 -0.00060 -0.01943 0.11215 0.04031 0.00274 0.00179 0.00211 0.00000 0.01933 0.02123 0.02379 0.01980 0.01964 0.01585 0.00781 C82 0.63201 0.04256 0.39443 1.00000 0.12561 0.16171 0.09361 0.01860 -0.02885 -0.03074 0.14328 0.03940 0.00251 0.00178 0.00144 0.00000 0.01990 0.02641 0.01864 0.01763 0.01590 0.01825 0.01002 H82A 0.71528 0.07158 0.36829 1.00000 0.21492 0.00000 0.00000 H82B 0.65960 -0.01621 0.43729 1.00000 0.21492 0.00000 0.00000 H82C 0.56240 0.08132 0.41971 1.00000 0.21492 0.00000 0.00000 C83 0.45880 -0.02277 0.36247 1.00000 0.19756 0.15150 0.18014 -0.10109 0.08498 -0.08148 0.17050 0.04097 0.00308 0.00189 0.00175 0.00000 0.02818 0.02696 0.02843 0.02341 0.02391 0.02411 0.01254 H83A 0.44521 -0.04479 0.32034 1.00000 0.25575 0.00000 0.00000 H83B 0.37162 0.01529 0.37583 1.00000 0.25575 0.00000 0.00000 H83C 0.48291 -0.07447 0.41261 1.00000 0.25575 0.00000 0.00000 Final Structure Factor Calculation for 2005src0354 in P-1 Total number of l.s. parameters = 624 Maximum vector length = 511 Memory required = 7181 / 26061 wR2 = 0.3772 before cycle 21 for 8874 data and 0 / 624 parameters Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 135. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.000 0.000 0.021 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.016; Restrained GooF = 1.010 for 135 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1279 * P )^2 + 9.16 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.1549 for 2584 Fo > 4sig(Fo) and 0.3814 for all 8874 data wR2 = 0.3772, GooF = S = 1.016, Restrained GooF = 1.010 for all data Occupancy sum of asymmetric unit = 67.00 for non-hydrogen and 36.00 for hydrogen atoms Principal mean square atomic displacements U 0.1011 0.0948 0.0479 Fe1 0.1097 0.0990 0.0465 Zn1 0.1442 0.0914 0.0221 C1 0.0982 0.0741 0.0256 C2 0.1802 0.0785 0.0435 C3 0.1659 0.0986 0.0659 S1 0.1122 0.0912 0.0500 S2 0.1307 0.0954 0.0480 S3 0.1623 0.1179 0.0468 S4 0.2322 0.1000 0.0458 S5 0.1089 0.0789 0.0485 C11 0.1063 0.0911 0.0501 C12 0.1024 0.0722 0.0383 C13 0.1279 0.0862 0.0569 S11 0.1060 0.1011 0.0443 S12 0.1178 0.1051 0.0388 S13 0.1112 0.0961 0.0499 S14 0.1568 0.1019 0.0527 S15 0.1321 0.0825 0.0546 C21 0.1579 0.0797 0.0669 C22 0.1640 0.0956 0.0490 C23 0.1151 0.1018 0.0594 C24 0.1215 0.0875 0.0504 C25 0.1382 0.0675 0.0421 C26 0.1180 0.0829 0.0588 C27 0.1156 0.1038 0.0918 C28 0.1530 0.0848 0.0695 C29 0.1045 0.0743 0.0640 C30 0.2070 0.0905 0.0206 C31 0.1685 0.1016 0.0811 C32 0.2022 0.1061 0.0446 C33_a 0.1249 0.0837 0.0295 N21 0.1169 0.1096 0.0382 N22 0.2022 0.1061 0.0446 C34_b 0.1616 0.1110 0.0470 C41 0.1279 0.0723 0.0603 C42 0.1367 0.0948 0.0702 C43 0.1480 0.0744 0.0352 C44 0.1276 0.0660 0.0259 C45 0.1359 0.0892 0.0323 C46 0.1460 0.0867 0.0299 C47 0.2145 0.0943 0.0248 C48 0.1542 0.1026 0.0480 C49 0.1338 0.0805 0.0479 C50 0.1558 0.0760 0.0419 C51 0.1732 0.0896 0.0310 C52 0.2059 0.1006 0.0495 C53_a 0.0940 0.0858 0.0400 N41 0.1228 0.0928 0.0346 N42 0.2059 0.1006 0.0495 C54_b 0.1438 0.0961 0.0515 C61 0.2388 0.1064 0.0394 C62 0.2192 0.1038 0.0352 C63 0.1835 0.0892 0.0494 C64 0.1346 0.1087 0.0240 C65 0.1383 0.0934 0.0659 C66 0.1884 0.1130 0.0448 C67 0.1896 0.1055 0.0584 C68 0.1438 0.0724 0.0586 C69 0.1386 0.0679 0.0350 C70 0.1687 0.0929 0.0530 C71 0.2392 0.0899 0.0579 C72 may be split into 0.7356 0.3744 0.2096 and 0.7102 0.3686 0.1989 0.1359 0.0872 0.0758 C73_a 0.1278 0.0903 0.0617 N61 0.1155 0.0813 0.0479 N62 0.1359 0.0872 0.0758 C74_b 0.2031 0.1314 0.1023 O81 0.1370 0.1035 0.0959 C81 0.2366 0.1230 0.0703 C82 0.3136 0.1080 0.0899 C83 may be split into 0.4748 -0.0313 0.3714 and 0.4428 -0.0142 0.3536 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.004 0.007 0.012 0.016 0.023 0.031 0.043 0.064 0.106 1.000 Number in group 1040. 742. 1073. 739. 943. 783. 886. 901. 884. 883. GooF 0.945 0.948 0.989 1.018 1.058 1.030 1.084 0.988 1.067 1.028 K 245.639 37.928 18.435 7.651 4.903 2.725 1.610 1.241 1.123 1.034 Resolution(A) 0.77 0.83 0.88 0.93 0.98 1.05 1.14 1.25 1.43 1.79 inf Number in group 892. 918. 858. 891. 885. 890. 885. 885. 884. 886. GooF 0.861 0.859 0.919 1.041 1.104 1.059 1.058 0.976 0.912 1.293 K 5.805 4.626 3.234 3.504 2.202 1.848 1.651 1.114 1.008 1.047 R1 0.764 0.726 0.665 0.652 0.579 0.458 0.363 0.205 0.118 0.089 Recommended weighting scheme: WGHT 0.1370 7.4372 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -3 14 6 2171.85 29.55 9.14 0.018 0.99 2 17 10 11208.74 0.15 8.51 0.001 0.94 0 3 0 1234.21 151.53 8.09 0.041 4.92 0 3 2 837.42 18.56 7.48 0.014 5.08 6 -10 1 7915.51 32.46 7.40 0.019 0.99 2 -11 8 16905.15 12.39 7.02 0.012 0.94 -10 -8 7 4262.77 10.01 6.69 0.011 0.77 0 -4 1 2076.53 630.97 6.55 0.084 3.35 -11 -8 4 4829.24 0.14 6.53 0.001 0.78 0 -1 4 758.23 127.98 6.35 0.038 3.58 2 -10 9 10462.23 0.12 6.14 0.001 0.95 3 0 2 1608.29 23.49 5.65 0.016 3.07 3 16 0 11893.63 3.65 5.63 0.006 0.93 2 -12 7 11271.93 62.16 5.41 0.026 0.92 5 16 3 4962.13 9.32 4.94 0.010 0.94 8 5 7 64.39 1054.10 4.85 0.108 1.17 0 -3 1 10716.61 5522.44 4.81 0.248 4.30 -1 2 1 532.30 161.17 4.75 0.042 5.45 1 -1 2 1162.98 2570.21 4.60 0.169 5.25 0 -3 2 440.81 45.20 4.60 0.022 3.66 -8 -9 1 1067.65 1.32 4.42 0.004 1.02 0 4 0 759.19 171.43 4.37 0.044 3.69 7 9 5 12388.95 782.75 4.24 0.093 1.22 0 2 3 626.59 1383.25 4.22 0.124 5.35 2 1 1 1117.43 559.78 4.21 0.079 4.88 7 5 12 362.01 4.03 3.86 0.007 1.11 0 6 18 5114.89 181.74 3.82 0.045 0.96 6 -4 13 1504.88 25.07 3.70 0.017 0.91 0 3 4 264.18 24.22 3.68 0.016 3.87 1 3 1 4973.71 3051.08 3.67 0.184 5.09 -5 7 12 27.65 241.11 3.62 0.052 1.01 1 2 2 3398.30 2067.17 3.60 0.152 6.34 -1 10 12 -202.29 334.43 3.57 0.061 1.19 0 3 3 221.93 10.06 3.45 0.011 4.52 -9 -1 3 1503.34 13.82 3.30 0.012 1.02 9 4 7 9.22 110.09 3.30 0.035 1.06 -3 8 13 1051.35 39.87 3.29 0.021 1.08 -1 1 3 272.25 74.70 3.26 0.029 4.54 1 1 3 287.84 107.92 3.25 0.035 5.41 0 0 3 306.76 92.22 3.22 0.032 5.38 -4 -8 3 562.73 124.20 3.21 0.037 1.39 1 -11 3 2021.89 723.59 3.21 0.090 1.18 -5 6 8 450.92 38.05 3.19 0.021 1.21 0 2 17 1986.10 4.70 3.18 0.007 0.99 -6 5 3 592.19 13.48 3.15 0.012 1.29 -5 4 7 581.58 133.87 3.15 0.039 1.34 9 3 1 384.84 61.13 3.10 0.026 1.08 1 -4 4 1386.26 790.79 3.10 0.094 2.25 0 4 1 3493.59 2212.66 3.09 0.157 3.91 1 12 12 6706.34 3088.98 3.08 0.185 1.16 Bond lengths and angles Fe1 - Distance Angles N22 1.9693 (0.0148) N42 1.9668 (0.0135) 93.41 (0.60) N61 1.9781 (0.0154) 172.70 (0.67) 91.21 (0.63) N41 1.9800 (0.0135) 89.06 (0.62) 81.73 (0.62) 97.21 (0.67) N21 1.9849 (0.0127) 81.20 (0.60) 172.88 (0.66) 94.62 (0.61) 93.47 (0.59) N62 2.0055 (0.0154) 92.57 (0.66) 95.34 (0.64) 81.37 (0.69) 176.74 (0.60) 89.57 (0.57) Fe1 - N22 N42 N61 N41 N21 Zn1 - Distance Angles S11 2.3192 (0.0060) S2 2.3284 (0.0062) 119.41 (0.23) S1 2.3331 (0.0061) 117.62 (0.24) 94.00 (0.21) S12 2.3728 (0.0063) 94.71 (0.20) 112.90 (0.23) 120.12 (0.24) Zn1 - S11 S2 S1 C1 - Distance Angles C2 1.3458 (0.0238) S4 1.6917 (0.0183) 117.37 (1.35) S1 1.7646 (0.0190) 122.72 (1.39) 119.75 (1.43) C1 - C2 S4 C2 - Distance Angles C1 1.3458 (0.0238) S2 1.7459 (0.0172) 129.31 (1.33) S3 1.7536 (0.0167) 113.63 (1.26) 117.05 (1.19) C2 - C1 S2 C3 - Distance Angles S5 1.6460 (0.0169) S4 1.7056 (0.0207) 125.48 (1.24) S3 1.7296 (0.0196) 123.68 (1.30) 110.84 (0.90) C3 - S5 S4 S1 - Distance Angles C1 1.7646 (0.0190) Zn1 2.3331 (0.0061) 96.87 (0.77) S1 - C1 S2 - Distance Angles C2 1.7459 (0.0172) Zn1 2.3284 (0.0062) 94.74 (0.66) S2 - C2 S3 - Distance Angles C3 1.7296 (0.0196) C2 1.7536 (0.0167) 98.52 (0.94) S3 - C3 S4 - Distance Angles C1 1.6917 (0.0183) C3 1.7056 (0.0208) 99.56 (1.01) S4 - C1 S5 - Distance Angles C3 1.6460 (0.0170) S5 - C11 - Distance Angles C12 1.3654 (0.0229) S11 1.7107 (0.0201) 129.27 (1.43) S13 1.7681 (0.0181) 111.89 (1.44) 118.82 (1.09) C11 - C12 S11 C12 - Distance Angles C11 1.3654 (0.0229) S14 1.7482 (0.0192) 118.32 (1.37) S12 1.7501 (0.0182) 124.90 (1.48) 116.71 (1.25) C12 - C11 S14 C13 - Distance Angles S15 1.6566 (0.0161) S14 1.7218 (0.0179) 124.60 (1.05) S13 1.7273 (0.0171) 123.37 (1.07) 111.89 (0.88) C13 - S15 S14 S11 - Distance Angles C11 1.7107 (0.0201) Zn1 2.3192 (0.0060) 95.70 (0.63) S11 - C11 S12 - Distance Angles C12 1.7501 (0.0183) Zn1 2.3728 (0.0063) 95.16 (0.73) S12 - C12 S13 - Distance Angles C13 1.7273 (0.0171) C11 1.7681 (0.0181) 100.00 (0.88) S13 - C13 S14 - Distance Angles C13 1.7218 (0.0179) C12 1.7482 (0.0192) 97.73 (0.89) S14 - C13 S15 - Distance Angles C13 1.6566 (0.0161) S15 - C21 - Distance Angles N21 1.3344 (0.0146) C22 1.4415 (0.0181) 119.70 (1.56) H21 0.9500 120.15 120.15 C21 - N21 C22 C22 - Distance Angles C23 1.3805 (0.0188) C21 1.4415 (0.0181) 119.94 (1.68) H22 0.9500 120.03 120.03 C22 - C23 C21 C23 - Distance Angles C22 1.3805 (0.0188) C24 1.4252 (0.0186) 120.76 (1.70) H23 0.9500 119.62 119.62 C23 - C22 C24 C24 - Distance Angles C25 1.4062 (0.0175) C23 1.4252 (0.0186) 116.15 (1.55) C31 1.4229 (0.0186) 118.31 (1.52) 125.55 (1.75) C24 - C25 C23 C25 - Distance Angles C26 1.3744 (0.0166) N21 1.3879 (0.0158) 116.79 (1.46) C24 1.4062 (0.0175) 120.21 (1.58) 122.98 (1.40) C25 - C26 N21 C26 - Distance Angles C25 1.3744 (0.0166) N22 1.3730 (0.0165) 114.65 (1.58) C27 1.3940 (0.0176) 120.25 (1.60) 124.89 (1.44) C26 - C25 N22 C27 - Distance Angles C28 1.3753 (0.0186) C26 1.3940 (0.0176) 116.57 (1.64) C32 1.4412 (0.0198) 124.01 (1.76) 119.38 (1.61) C27 - C28 C26 C28 - Distance Angles C27 1.3753 (0.0186) C29 1.3690 (0.0183) 119.14 (1.66) H28 0.9500 120.43 120.43 C28 - C27 C29 C29 - Distance Angles C28 1.3690 (0.0183) C30 1.3947 (0.0177) 120.37 (1.61) H29 0.9500 119.81 119.81 C29 - C28 C30 C30 - Distance Angles N22 1.3066 (0.0151) C29 1.3947 (0.0177) 122.92 (1.57) H30 0.9500 118.54 118.54 C30 - N22 C29 C31 - Distance Angles C32 1.3167 (0.0190) C24 1.4229 (0.0186) 122.21 (1.65) C33_a 1.5430 (0.0217) 119.04 (1.85) 118.75 (1.91) H31_b 0.9500 118.90 118.90 0.46 C31 - C32 C24 C33_a C32 - Distance Angles C31 1.3167 (0.0190) C34_b 1.3294 (0.0384) 114.02 (2.85) C27 1.4412 (0.0198) 119.49 (1.71) 126.47 (2.79) H32_a 0.9500 120.25 6.31 120.25 C32 - C31 C34_b C27 C33_a - Distance Angles C31 1.5430 (0.0217) H33A_a 0.9800 109.47 H33B_a 0.9800 109.47 109.47 H33C_a 0.9800 109.47 109.47 109.47 C33_a - C31 H33A_a H33B_a N21 - Distance Angles C21 1.3344 (0.0146) C25 1.3879 (0.0159) 120.36 (1.37) Fe1 1.9849 (0.0127) 127.34 (1.29) 112.29 (0.94) N21 - C21 C25 N22 - Distance Angles C30 1.3066 (0.0151) C26 1.3730 (0.0165) 115.92 (1.41) Fe1 1.9693 (0.0148) 129.39 (1.29) 114.65 (1.07) N22 - C30 C26 C34_b - Distance Angles C32 1.3294 (0.0383) H34A_b 0.9800 109.47 H34B_b 0.9800 109.47 109.47 H34C_b 0.9800 109.47 109.47 109.47 C34_b - C32 H34A_b H34B_b C41 - Distance Angles N41 1.3426 (0.0157) C42 1.4392 (0.0180) 121.63 (1.47) H41 0.9500 119.19 119.19 C41 - N41 C42 C42 - Distance Angles C43 1.3855 (0.0181) C41 1.4392 (0.0180) 119.01 (1.55) H42 0.9500 120.50 120.50 C42 - C43 C41 C43 - Distance Angles C42 1.3855 (0.0181) C44 1.4395 (0.0187) 120.27 (1.57) H43 0.9500 119.87 119.86 C43 - C42 C44 C44 - Distance Angles C45 1.4075 (0.0172) C51 1.4292 (0.0182) 117.83 (1.54) C43 1.4395 (0.0186) 116.93 (1.46) 125.19 (1.70) C44 - C45 C51 C45 - Distance Angles C46 1.3798 (0.0167) N41 1.3912 (0.0155) 116.94 (1.52) C44 1.4075 (0.0172) 120.17 (1.50) 122.84 (1.33) C45 - C46 N41 C46 - Distance Angles C45 1.3798 (0.0167) C47 1.3917 (0.0174) 121.30 (1.64) N42 1.3849 (0.0160) 114.39 (1.47) 124.31 (1.51) C46 - C45 C47 C47 - Distance Angles C48 1.3870 (0.0190) C46 1.3917 (0.0174) 115.38 (1.59) C52 1.4517 (0.0192) 126.95 (1.58) 117.63 (1.63) C47 - C48 C46 C48 - Distance Angles C47 1.3870 (0.0190) C49 1.3852 (0.0185) 121.34 (1.50) H48 0.9500 119.33 119.33 C48 - C47 C49 C49 - Distance Angles C48 1.3852 (0.0184) C50 1.4059 (0.0171) 118.52 (1.55) H49 0.9500 120.74 120.74 C49 - C48 C50 C50 - Distance Angles N42 1.3023 (0.0156) C49 1.4059 (0.0171) 122.49 (1.53) H50 0.9500 118.76 118.76 C50 - N42 C49 C51 - Distance Angles C52 1.3161 (0.0188) C44 1.4292 (0.0182) 121.84 (1.65) C53_a 1.5478 (0.0213) 119.40 (1.69) 118.72 (1.81) H51_b 0.9500 119.08 119.08 1.79 C51 - C52 C44 C53_a C52 - Distance Angles C51 1.3161 (0.0187) C54_b 1.3295 (0.0386) 116.52 (2.83) C47 1.4517 (0.0192) 120.64 (1.58) 122.78 (2.83) H52_a 0.9500 119.68 3.97 119.68 C52 - C51 C54_b C47 C53_a - Distance Angles C51 1.5478 (0.0213) H53A_a 0.9800 109.47 H53B_a 0.9800 109.47 109.47 H53C_a 0.9800 109.47 109.47 109.47 C53_a - C51 H53A_a H53B_a N41 - Distance Angles C41 1.3426 (0.0157) C45 1.3912 (0.0155) 119.21 (1.33) Fe1 1.9800 (0.0135) 128.86 (1.20) 111.73 (1.07) N41 - C41 C45 N42 - Distance Angles C50 1.3023 (0.0156) C46 1.3849 (0.0160) 117.78 (1.34) Fe1 1.9668 (0.0135) 128.31 (1.26) 113.91 (1.10) N42 - C50 C46 C54_b - Distance Angles C52 1.3295 (0.0386) H54A_b 0.9800 109.47 H54B_b 0.9800 109.47 109.47 H54C_b 0.9800 109.47 109.47 109.47 C54_b - C52 H54A_b H54B_b C61 - Distance Angles N61 1.3398 (0.0158) C62 1.4417 (0.0187) 119.64 (1.64) H61 0.9500 120.18 120.18 C61 - N61 C62 C62 - Distance Angles C63 1.3825 (0.0194) C61 1.4417 (0.0187) 117.95 (1.80) H62 0.9500 121.02 121.02 C62 - C63 C61 C63 - Distance Angles C62 1.3825 (0.0194) C64 1.4240 (0.0195) 123.42 (1.84) H63 0.9500 118.29 118.29 C63 - C62 C64 C64 - Distance Angles C65 1.4084 (0.0181) C71 1.4178 (0.0192) 118.17 (1.68) C63 1.4240 (0.0195) 115.50 (1.69) 126.25 (1.86) C64 - C65 C71 C65 - Distance Angles C66 1.3772 (0.0174) N61 1.3988 (0.0163) 118.59 (1.61) C64 1.4084 (0.0181) 119.93 (1.69) 121.44 (1.55) C65 - C66 N61 C66 - Distance Angles N62 1.3597 (0.0171) C65 1.3772 (0.0174) 113.87 (1.69) C67 1.3854 (0.0185) 125.76 (1.61) 120.37 (1.80) C66 - N62 C65 C67 - Distance Angles C68 1.3846 (0.0196) C66 1.3854 (0.0185) 116.15 (1.78) C72 1.4395 (0.0202) 123.71 (1.95) 119.75 (1.90) C67 - C68 C66 C68 - Distance Angles C69 1.3641 (0.0189) C67 1.3846 (0.0196) 119.16 (1.84) H68 0.9500 120.42 120.42 C68 - C69 C67 C69 - Distance Angles C68 1.3641 (0.0189) C70 1.3923 (0.0173) 120.13 (1.75) H69 0.9500 119.94 119.94 C69 - C68 C70 C70 - Distance Angles N62 1.3224 (0.0153) C69 1.3923 (0.0173) 122.87 (1.58) H70 0.9500 118.57 118.57 C70 - N62 C69 C71 - Distance Angles C72 1.3154 (0.0197) C64 1.4178 (0.0191) 122.68 (1.77) C73_a 1.5482 (0.0214) 114.68 (1.90) 122.64 (1.99) H71_b 0.9500 118.66 118.66 4.00 C71 - C72 C64 C73_a C72 - Distance Angles C71 1.3154 (0.0197) C74_b 1.3333 (0.0388) 110.62 (2.82) C67 1.4395 (0.0202) 119.03 (1.83) 129.53 (2.85) H72_a 0.9500 120.48 13.01 120.48 C72 - C71 C74_b C67 C73_a - Distance Angles C71 1.5482 (0.0214) H73A_a 0.9800 109.47 H73B_a 0.9800 109.47 109.47 H73C_a 0.9800 109.47 109.47 109.47 C73_a - C71 H73A_a H73B_a N61 - Distance Angles C61 1.3398 (0.0158) C65 1.3988 (0.0163) 121.97 (1.50) Fe1 1.9781 (0.0153) 126.56 (1.42) 111.46 (1.14) N61 - C61 C65 N62 - Distance Angles C70 1.3224 (0.0153) C66 1.3597 (0.0171) 115.53 (1.46) Fe1 2.0055 (0.0153) 129.89 (1.35) 114.55 (1.22) N62 - C70 C66 C74_b - Distance Angles C72 1.3333 (0.0388) H74A_b 0.9800 109.47 H74B_b 0.9800 109.47 109.47 H74C_b 0.9800 109.47 109.47 109.47 C74_b - C72 H74A_b H74B_b O81 - Distance Angles C81 1.1979 (0.0267) O81 - C81 - Distance Angles O81 1.1979 (0.0267) C83 1.4236 (0.0306) 121.62 (2.85) C82 1.4699 (0.0308) 122.92 (2.55) 115.41 (2.73) C81 - O81 C83 C82 - Distance Angles C81 1.4699 (0.0308) H82A 0.9800 109.47 H82B 0.9800 109.47 109.47 H82C 0.9800 109.47 109.47 109.47 C82 - C81 H82A H82B C83 - Distance Angles C81 1.4236 (0.0307) H83A 0.9800 109.47 H83B 0.9800 109.47 109.47 H83C 0.9800 109.47 109.47 109.47 C83 - C81 H83A H83B FMAP and GRID set by program FMAP 2 2 81 GRID -1.282 -1 -2 1.282 1 2 R1 = 0.3736 for 8874 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.00 at 0.2776 0.5404 0.0816 [ 2.33 A from H21 ] Deepest hole -0.44 at -0.0032 0.2441 0.3996 [ 1.49 A from S12 ] Mean = 0.00, Rms deviation from mean = 0.10 e/A^3, Highest memory used = 6650 / 79089 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.2776 0.5404 0.0816 1.00000 0.05 1.00 2.33 H21 2.70 H69 3.06 H22 3.08 C21 Q2 1 0.5000 0.5000 0.0000 0.50000 0.05 0.86 3.44 H22 3.62 H21 3.79 C22 3.88 C21 Q3 1 0.2955 0.4306 -0.0013 1.00000 0.05 0.55 3.22 S2 3.23 C67 3.37 S3 3.43 C66 Q4 1 0.7955 0.5153 -0.0064 1.00000 0.05 0.46 3.01 H74C 3.21 H68 3.23 C67 3.25 C68 Q5 1 0.3609 0.7352 0.5800 1.00000 0.05 0.38 0.46 H54B 0.63 C54 0.70 H52 1.30 H54A Shortest distances between peaks (including symmetry equivalents) 3 4 1.13 1 4 2.16 1 2 2.47 2 3 2.52 1 3 2.66 2 4 2.94 Time profile in seconds ----------------------- 0.06: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.01: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 1.09: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.06: Set up l.s. refinement 0.02: Generate idealized H-atoms 16.27: Structure factors and derivatives 99.69: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.08: Apply other restraints 7.98: Solve l.s. equations 0.00: Generate HTAB table 0.13: Other dependent quantities, CIF, tables 0.18: Analysis of variance 0.05: Merge reflections for Fourier and .fcf 0.09: Fourier summations 0.05: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2005src0354 finished at 09:36:45 Total CPU time: 126.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++