+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2009src0115p started at 16:54:13 on 07-Apr-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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 V = 2615.94 F(000) = 1172.0 Mu = 0.17 mm-1 Cell Wt = 2264.91 Rho = 1.438 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 WGHT 0.03230 7.29550 L.S. 25 TEMP -153.00 FVAR 0.31484 0.15554 0.21612 0.31358 0.31478 MOLE 1 B1 3 0.072378 0.908536 0.135343 11.00000 0.01985 0.01547 = 0.01917 -0.00235 -0.00182 -0.00428 B2 3 0.049616 1.065794 0.197086 11.00000 0.02002 0.01910 = 0.01712 -0.00134 -0.00166 -0.00407 B3 3 0.268430 0.978831 0.152797 11.00000 0.01956 0.02094 = 0.01586 0.00161 -0.00076 -0.00604 B4 3 -0.043805 0.759817 0.148785 11.00000 0.02461 0.01935 = 0.01772 -0.00223 0.00188 -0.00630 B5 3 -0.065432 0.874640 0.051540 11.00000 0.03149 0.02313 = 0.01965 -0.00162 -0.00154 -0.01172 O1 4 -0.007178 0.996586 0.173425 11.00000 0.01661 0.02041 = 0.02274 -0.00663 0.00011 -0.00406 O2 4 0.187858 1.058719 0.190133 11.00000 0.01760 0.02373 = 0.02484 -0.00656 -0.00287 -0.00664 O3 4 0.215813 0.906718 0.129633 11.00000 0.01809 0.02063 = 0.02344 -0.00521 0.00179 -0.00531 O4 4 0.044911 0.810004 0.168874 11.00000 0.02215 0.01874 = 0.02018 -0.00108 -0.00135 -0.00655 O5 4 -0.100048 0.790332 0.089972 11.00000 0.03715 0.03055 = 0.02474 0.00373 -0.00908 -0.02182 O6 4 0.025523 0.924967 0.069646 11.00000 0.02508 0.01999 = 0.01866 -0.00211 -0.00053 -0.00861 O7 4 -0.028038 1.147314 0.230906 11.00000 0.01781 0.02683 = 0.03029 -0.01143 -0.00311 -0.00427 AFIX 147 H7 2 -0.111275 1.148796 0.229850 11.00000 -1.50000 AFIX 0 O8 4 0.402993 0.975599 0.141310 11.00000 0.01769 0.03377 = 0.03002 -0.00671 0.00042 -0.00879 AFIX 147 H8 2 0.420930 1.025081 0.159308 11.00000 -1.50000 AFIX 0 O9 4 -0.083528 0.676808 0.184362 11.00000 0.03569 0.02688 = 0.02525 0.00211 -0.00449 -0.01733 AFIX 147 H9 2 -0.053184 0.668764 0.221063 11.00000 -1.50000 AFIX 0 O10 4 -0.124145 0.904298 -0.004875 11.00000 0.04686 0.03348 = 0.02445 0.00479 -0.01273 -0.02352 AFIX 147 H10 2 -0.100162 0.958782 -0.022703 11.00000 -1.50000 AFIX 0 MOLE 2 B11 3 0.963853 0.548989 0.350412 11.00000 0.01985 0.01708 = 0.01850 0.00021 -0.00302 -0.00439 B12 3 1.090761 0.691075 0.330181 11.00000 0.02441 0.02403 = 0.01805 -0.00342 -0.00105 -0.00829 B13 3 1.094010 0.592099 0.433928 11.00000 0.02060 0.02170 = 0.01850 -0.00420 0.00001 -0.00589 B14 3 0.993298 0.377115 0.302307 11.00000 0.01855 0.01665 = 0.01709 -0.00162 -0.00156 -0.00376 B15 3 0.771227 0.475004 0.331984 11.00000 0.02052 0.02246 = 0.02585 -0.00101 -0.00542 -0.00594 O11 4 1.000420 0.640503 0.311950 11.00000 0.02203 0.01823 = 0.02056 0.00024 -0.00307 -0.00603 O12 4 1.144980 0.663686 0.389996 11.00000 0.02859 0.03257 = 0.02114 -0.00101 -0.00315 -0.01634 O13 4 0.996319 0.545937 0.418736 11.00000 0.02222 0.01790 = 0.01769 -0.00142 -0.00275 -0.00721 O14 4 1.047453 0.452640 0.321642 11.00000 0.01607 0.01814 = 0.02233 -0.00519 -0.00123 -0.00459 O15 4 0.855803 0.386749 0.305136 11.00000 0.01661 0.01965 = 0.03440 -0.00566 -0.00415 -0.00444 O16 4 0.820906 0.552438 0.350947 11.00000 0.01592 0.01768 = 0.02429 -0.00375 -0.00142 -0.00245 O17 4 1.133813 0.770440 0.292971 11.00000 0.04310 0.03381 = 0.02233 0.00112 -0.00428 -0.02378 AFIX 147 H17 2 1.101288 0.778573 0.256797 11.00000 -1.50000 AFIX 0 O18 4 1.146294 0.572693 0.492709 11.00000 0.02733 0.02795 = 0.02136 -0.00032 -0.00480 -0.01216 AFIX 147 H18 2 1.103628 0.533568 0.517590 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 1.033006 0.250541 0.266196 11.00000 -1.50000 AFIX 0 O20 4 0.637149 0.475435 0.337224 11.00000 0.01664 0.03456 = 0.06656 -0.01441 -0.00403 -0.00370 AFIX 147 H20 2 0.592694 0.526173 0.358745 11.00000 -1.50000 AFIX 0 MOLE 3 C1 1 0.144298 0.993493 0.359711 11.00000 0.02396 0.03873 = 0.03068 -0.00225 -0.01059 -0.00318 AFIX 137 H1A 2 0.160689 1.033528 0.317886 11.00000 -1.50000 H1B 2 0.056397 1.027581 0.382529 11.00000 -1.50000 H1C 2 0.142269 0.921119 0.351566 11.00000 -1.50000 AFIX 0 C2 1 0.293905 1.121395 0.418828 11.00000 0.02159 0.02100 = 0.01824 0.00089 -0.00210 0.00058 C3 1 0.179176 1.196800 0.438356 11.00000 0.02581 0.02454 = 0.02949 0.00242 -0.00054 -0.00160 AFIX 43 H3 2 0.091346 1.180825 0.442608 11.00000 -1.20000 AFIX 0 C4 1 0.191979 1.295403 0.451710 11.00000 0.03497 0.02591 = 0.03024 -0.00079 0.00319 0.00670 AFIX 43 H4 2 0.112768 1.347287 0.465014 11.00000 -1.20000 AFIX 0 C5 1 0.318064 1.318862 0.445901 11.00000 0.04191 0.02187 = 0.02597 -0.00056 -0.00463 -0.00407 AFIX 43 H5 2 0.326307 1.386410 0.456127 11.00000 -1.20000 AFIX 0 C6 1 0.431628 1.245938 0.425558 11.00000 0.03009 0.03044 = 0.02479 0.00385 -0.00685 -0.00866 AFIX 43 H6 2 0.518877 1.263004 0.420728 11.00000 -1.20000 AFIX 0 C7 1 0.420053 1.146153 0.411792 11.00000 0.02128 0.02869 = 0.02451 -0.00053 -0.00423 0.00219 AFIX 43 H7A 2 0.499433 1.095168 0.397526 11.00000 -1.20000 AFIX 0 C8 1 0.241603 0.930001 0.488788 11.00000 0.01754 0.02364 = 0.02243 -0.00092 -0.00127 -0.00222 C9 1 0.244813 0.980725 0.544823 11.00000 0.02078 0.02038 = 0.02547 -0.00423 0.00110 -0.00436 AFIX 43 H9A 2 0.261969 1.049771 0.540954 11.00000 -1.20000 AFIX 0 C10 1 0.222950 0.930223 0.606035 11.00000 0.02388 0.02664 = 0.02357 -0.00367 -0.00033 -0.00552 AFIX 43 H10A 2 0.223952 0.964792 0.644365 11.00000 -1.20000 AFIX 0 C11 1 0.199568 0.829015 0.611305 11.00000 0.01989 0.03031 = 0.02313 0.00049 0.00165 -0.00649 AFIX 43 H11 2 0.186139 0.793914 0.653377 11.00000 -1.20000 AFIX 0 C12 1 0.195622 0.778709 0.555858 11.00000 0.02314 0.02433 = 0.03233 -0.00119 0.00077 -0.00816 AFIX 43 H12 2 0.178935 0.709504 0.560041 11.00000 -1.20000 AFIX 0 C13 1 0.215907 0.828806 0.494194 11.00000 0.02438 0.02904 = 0.02456 -0.00804 0.00129 -0.00650 AFIX 43 H13 2 0.212350 0.794618 0.456050 11.00000 -1.20000 AFIX 0 C14 1 0.433012 0.916684 0.372006 11.00000 0.02349 0.02165 = 0.02360 -0.00386 -0.00062 -0.00283 C15 1 0.461938 0.929118 0.304593 11.00000 0.03408 0.03243 = 0.02507 0.00145 0.00142 0.00460 AFIX 43 H15 2 0.397892 0.975261 0.278932 11.00000 -1.20000 AFIX 0 C16 1 0.583307 0.874483 0.275328 11.00000 0.04065 0.03585 = 0.02737 -0.00218 0.00728 0.00428 AFIX 43 H16 2 0.603505 0.881477 0.229089 11.00000 -1.20000 AFIX 0 C17 1 0.676252 0.809167 0.313283 11.00000 0.02985 0.02801 = 0.03522 -0.00755 0.00659 0.00227 AFIX 43 H17A 2 0.761264 0.772189 0.292965 11.00000 -1.20000 AFIX 0 C18 1 0.647936 0.796980 0.379297 11.00000 0.02712 0.03317 = 0.03301 -0.00406 -0.00492 0.00572 AFIX 43 H18A 2 0.712625 0.751202 0.404794 11.00000 -1.20000 AFIX 0 C19 1 0.526504 0.850475 0.409120 11.00000 0.02680 0.03622 = 0.02267 -0.00429 -0.00356 -0.00025 AFIX 43 H19A 2 0.506664 0.841999 0.455325 11.00000 -1.20000 AFIX 0 P1 5 0.278300 0.990304 0.409188 11.00000 0.01876 0.02358 = 0.01978 -0.00174 -0.00207 -0.00145 MOLE 4 C21 1 0.547766 0.864473 0.004352 11.00000 0.08009 0.02518 = 0.05114 -0.00827 0.02546 -0.01903 AFIX 137 H21A 2 0.626998 0.871711 0.025009 11.00000 -1.50000 H21B 2 0.463542 0.901800 0.028652 11.00000 -1.50000 H21C 2 0.553669 0.894951 -0.040993 11.00000 -1.50000 AFIX 0 C22 1 0.418136 0.710330 -0.041667 11.00000 0.03977 0.02785 = 0.03683 0.01252 0.01455 0.00232 C23 1 0.447997 0.634809 -0.088280 11.00000 0.03325 0.03165 = 0.04225 0.00851 0.00344 -0.00768 AFIX 43 H23 2 0.538010 0.592116 -0.094548 11.00000 -1.20000 AFIX 0 C24 1 0.350023 0.620964 -0.125232 11.00000 0.04952 0.04523 = 0.04332 0.01875 -0.00162 -0.01925 AFIX 43 H24 2 0.372330 0.569547 -0.156792 11.00000 -1.20000 AFIX 0 C25 1 0.220061 0.682056 -0.116045 11.00000 0.04133 0.08968 = 0.05120 0.03948 -0.00796 -0.01807 AFIX 43 H25 2 0.151270 0.673227 -0.141088 11.00000 -1.20000 AFIX 0 C26 1 0.189657 0.756914 -0.069896 11.00000 0.03874 0.08474 = 0.05413 0.02553 0.01047 0.01301 AFIX 43 H26 2 0.099282 0.799017 -0.063689 11.00000 -1.20000 AFIX 0 C27 1 0.286878 0.771886 -0.032826 11.00000 0.04460 0.06249 = 0.03823 0.01595 0.00712 0.00857 AFIX 43 H27 2 0.264016 0.823831 -0.001597 11.00000 -1.20000 AFIX 0 C28 1 0.514961 0.678774 0.087887 11.00000 0.04052 0.02470 = 0.03157 -0.00245 0.01202 -0.01000 C29 1 0.393941 0.647553 0.109438 11.00000 0.03191 0.03216 = 0.03599 0.00169 0.00697 -0.00563 AFIX 43 H29 2 0.329433 0.646889 0.079794 11.00000 -1.20000 AFIX 0 C30 1 0.369574 0.617489 0.174989 11.00000 0.03378 0.03996 = 0.04170 0.00822 0.01218 -0.00727 AFIX 43 H30 2 0.287159 0.595922 0.190763 11.00000 -1.20000 AFIX 0 C31 1 0.462979 0.618342 0.217751 11.00000 0.04452 0.04423 = 0.03910 0.00026 0.00726 -0.00978 AFIX 43 H31 2 0.443872 0.598426 0.262890 11.00000 -1.20000 AFIX 0 C32 1 0.583944 0.647736 0.195913 11.00000 0.05450 0.04557 = 0.03731 -0.00474 -0.00071 -0.02471 AFIX 43 H32 2 0.649520 0.646035 0.225449 11.00000 -1.20000 AFIX 0 C33 1 0.609061 0.679749 0.130592 11.00000 0.04958 0.03579 = 0.04096 -0.01025 0.01093 -0.02219 AFIX 43 H33 2 0.690923 0.702360 0.115163 11.00000 -1.20000 AFIX 0 C34 1 0.703338 0.656591 -0.030724 11.00000 0.03544 0.03020 = 0.03095 -0.00731 0.00784 -0.01297 C35 1 0.768056 0.702675 -0.085226 11.00000 0.03867 0.05037 = 0.03150 0.00498 0.00375 -0.01516 AFIX 43 H35 2 0.734163 0.774509 -0.099481 11.00000 -1.20000 AFIX 0 C36 1 0.880451 0.643756 -0.117913 11.00000 0.03653 0.07689 = 0.03024 0.00955 0.00794 -0.01153 AFIX 43 H36 2 0.925684 0.674785 -0.155235 11.00000 -1.20000 AFIX 0 C37 1 0.929743 0.539699 -0.097716 11.00000 0.03434 0.06665 = 0.03413 -0.01075 0.00410 -0.00744 AFIX 43 H37 2 1.007833 0.499319 -0.121603 11.00000 -1.20000 AFIX 0 C38 1 0.867346 0.493445 -0.043377 11.00000 0.03476 0.03920 = 0.05277 -0.00706 0.00196 -0.00781 AFIX 43 H38 2 0.902642 0.421784 -0.029222 11.00000 -1.20000 AFIX 0 C39 1 0.753757 0.551793 -0.009874 11.00000 0.04082 0.03304 = 0.03942 -0.00030 0.01025 -0.01318 AFIX 43 H39 2 0.709389 0.520587 0.027659 11.00000 -1.20000 AFIX 0 P21 5 0.546108 0.727906 0.005060 11.00000 0.04229 0.02260 = 0.03271 -0.00099 0.01296 -0.00843 MOLE 5 B21 3 1.397260 0.353767 0.282864 11.00000 0.01416 0.02377 = 0.02571 -0.00006 -0.00114 -0.00508 O21 4 1.348306 0.276603 0.259237 11.00000 0.02090 0.03477 = 0.03773 -0.01197 -0.00208 -0.00860 AFIX 147 H21 2 1.262487 0.290615 0.265815 11.00000 -1.50000 AFIX 0 O22 4 1.318751 0.442609 0.307011 11.00000 0.01601 0.02532 = 0.03204 -0.00497 0.00038 -0.00617 AFIX 147 H22 2 1.236031 0.439858 0.309634 11.00000 -1.50000 AFIX 0 O23 4 1.534540 0.336608 0.280092 11.00000 0.01642 0.02920 = 0.03511 -0.00733 -0.00022 -0.00376 AFIX 147 H23A 2 1.555626 0.385151 0.297701 11.00000 -1.50000 AFIX 0 MOLE 6 B31 3 1.644576 0.103724 0.195427 11.00000 0.01938 0.02596 = 0.02895 -0.00345 0.00087 -0.00540 O31 4 1.699650 0.157643 0.235770 11.00000 0.02075 0.02720 = 0.03148 -0.00888 -0.00088 -0.00320 AFIX 147 H31A 2 1.640827 0.211282 0.247637 11.00000 -1.50000 AFIX 0 O32 4 1.509365 0.125882 0.188155 11.00000 0.01741 0.02934 = 0.04420 -0.01209 0.00128 -0.00403 AFIX 147 H32A 2 1.467611 0.173171 0.212918 11.00000 -1.50000 AFIX 0 O33 4 1.723820 0.025251 0.161630 11.00000 0.01749 0.03816 = 0.04888 -0.02135 -0.00061 -0.00554 AFIX 147 H33A 2 1.805796 0.018750 0.168249 11.00000 -1.50000 AFIX 0 MOLE 7 PART -1 O41 4 0.440047 0.544835 0.508194 21.00000 0.03407 O42 4 0.528857 0.448550 0.536179 31.00000 0.04186 O43 4 0.450636 0.601309 0.414559 41.00000 0.03004 O44 4 0.444905 0.631033 0.385779 51.00000 0.02436 HKLF 4 Covalent radii and connectivity table for 2009srC115 in P-1 C 0.770 H 0.320 B 0.820 O 0.660 P 1.100 B1 - O3 O4 O6 O1 B2 - O1 O7 O2 B3 - O3 O8 O2 B4 - O4 O9 O5 B5 - O6 O10 O5 O1 - B2 B1 O2 - B2 B3 O3 - B3 B1 O4 - B4 B1 O5 - B5 B4 O6 - B5 B1 O7 - B2 O8 - B3 O9 - B4 O10 - B5 B11 - O16 O11 O14 O13 B12 - O17 O11 O12 B13 - O13 O18 O12 B14 - O14 O19 O15 B15 - O16 O20 O15 O11 - B12 B11 O12 - B13 B12 O13 - B13 B11 O14 - B14 B11 O15 - B14 B15 O16 - B15 B11 O17 - B12 O18 - B13 O19 - B14 O20 - B15 C1 - P1 C2 - C7 C3 P1 C3 - C2 C4 C4 - C5 C3 C5 - C6 C4 C6 - C5 C7 C7 - C2 C6 C8 - C9 C13 P1 C9 - C10 C8 C10 - C9 C11 C11 - C12 C10 C12 - C11 C13 C13 - C12 C8 C14 - C19 C15 P1 C15 - C16 C14 C16 - C15 C17 C17 - C18 C16 C18 - C17 C19 C19 - C18 C14 P1 - C14 C8 C2 C1 C21 - P21 C22 - C27 C23 P21 C23 - C24 C22 C24 - C25 C23 C25 - C24 C26 C26 - C27 C25 C27 - C26 C22 C28 - C33 C29 P21 C29 - C30 C28 C30 - C31 C29 C31 - C30 C32 C32 - C31 C33 C33 - C28 C32 C34 - C35 C39 P21 C35 - C36 C34 C36 - C35 C37 C37 - C38 C36 C38 - C39 C37 C39 - C38 C34 P21 - C34 C22 C28 C21 B21 - O22 O23 O21 O21 - B21 O22 - B21 O23 - B21 B31 - O33 O32 O31 O31 - B31 O32 - B31 O33 - B31 O41 - no bonds found O42 - no bonds found O43 - no bonds found O44 - no bonds found Operators for generating equivalent atoms: $1 x-2, y+1, z $2 x-1, y+1, z $3 x-1, y, z $4 -x, -y+2, -z $5 x+1, y, z $6 -x+2, -y+1, -z+1 $7 x+1, y-1, z $8 -x+1, -y+1, -z+1 $9 x+2, y-1, z 35617 Reflections read, of which 394 rejected -13 =< h =< 13, -16 =< k =< 16, -26 =< l =< 26, Max. 2-theta = 54.97 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 4 6 8 571.14 36.64 2 223.65 -3 -7 12 -0.05 0.05 3 0.67 2 Inconsistent equivalents 11835 Unique reflections, of which 0 suppressed R(int) = 0.0655 R(sigma) = 0.0665 Friedel opposites merged Maximum memory for data reduction = 6670 / 117550 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. ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 76.00 76.00 H 104.00 100.00 B 24.00 24.00 O 54.00 54.00 P 4.00 4.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 1 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31483 0.00048 -0.023 OSF 2 0.15578 0.00354 0.068 FVAR 2 3 0.21607 0.00788 -0.007 FVAR 3 4 0.31360 0.01320 0.001 FVAR 4 5 0.31457 0.01294 -0.016 FVAR 5 Mean shift/esd = 0.004 Maximum = 0.068 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 2 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 2 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 -0.010 OSF 2 0.15606 0.00354 0.079 FVAR 2 3 0.21595 0.00788 -0.015 FVAR 3 4 0.31359 0.01320 -0.001 FVAR 4 5 0.31444 0.01294 -0.010 FVAR 5 Mean shift/esd = 0.002 Maximum = 0.079 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 3 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 3 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 -0.001 OSF 2 0.15629 0.00354 0.065 FVAR 2 3 0.21581 0.00788 -0.018 FVAR 3 4 0.31355 0.01320 -0.002 FVAR 4 5 0.31436 0.01295 -0.006 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.065 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 4 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 4 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 -0.001 OSF 2 0.15648 0.00354 0.054 FVAR 2 3 0.21571 0.00788 -0.013 FVAR 3 4 0.31353 0.01320 -0.002 FVAR 4 5 0.31430 0.01294 -0.005 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.054 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 5 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 5 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15664 0.00354 0.044 FVAR 2 3 0.21562 0.00788 -0.011 FVAR 3 4 0.31350 0.01319 -0.002 FVAR 4 5 0.31426 0.01294 -0.003 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.044 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 6 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 6 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15677 0.00354 0.036 FVAR 2 3 0.21555 0.00788 -0.009 FVAR 3 4 0.31348 0.01320 -0.002 FVAR 4 5 0.31422 0.01295 -0.003 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.036 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 7 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 7 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.001 OSF 2 0.15687 0.00354 0.030 FVAR 2 3 0.21549 0.00788 -0.008 FVAR 3 4 0.31346 0.01319 -0.002 FVAR 4 5 0.31420 0.01294 -0.002 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.030 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 8 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 8 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 -0.001 OSF 2 0.15696 0.00354 0.025 FVAR 2 3 0.21544 0.00788 -0.006 FVAR 3 4 0.31344 0.01319 -0.001 FVAR 4 5 0.31418 0.01294 -0.002 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.025 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 9 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 9 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 -0.001 OSF 2 0.15703 0.00354 0.020 FVAR 2 3 0.21540 0.00788 -0.005 FVAR 3 4 0.31343 0.01319 -0.001 FVAR 4 5 0.31416 0.01294 -0.002 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.020 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 10 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 10 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15709 0.00354 0.017 FVAR 2 3 0.21536 0.00788 -0.004 FVAR 3 4 0.31342 0.01319 -0.001 FVAR 4 5 0.31414 0.01294 -0.001 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.017 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 11 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 11 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15714 0.00354 0.014 FVAR 2 3 0.21533 0.00788 -0.004 FVAR 3 4 0.31341 0.01319 -0.001 FVAR 4 5 0.31413 0.01293 -0.001 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.014 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 12 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 12 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15718 0.00354 0.011 FVAR 2 3 0.21531 0.00788 -0.003 FVAR 3 4 0.31340 0.01319 -0.001 FVAR 4 5 0.31412 0.01293 -0.001 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.011 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 13 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 13 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15721 0.00354 0.009 FVAR 2 3 0.21529 0.00788 -0.002 FVAR 3 4 0.31339 0.01319 -0.001 FVAR 4 5 0.31412 0.01293 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.009 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 14 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 14 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15724 0.00354 0.008 FVAR 2 3 0.21528 0.00787 -0.002 FVAR 3 4 0.31339 0.01318 0.000 FVAR 4 5 0.31411 0.01293 -0.001 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.008 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 15 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 15 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15726 0.00354 0.006 FVAR 2 3 0.21526 0.00787 -0.002 FVAR 3 4 0.31338 0.01319 0.000 FVAR 4 5 0.31410 0.01294 -0.001 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.006 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 16 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 16 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15728 0.00354 0.005 FVAR 2 3 0.21525 0.00788 -0.001 FVAR 3 4 0.31338 0.01319 0.000 FVAR 4 5 0.31410 0.01293 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.005 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 17 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 17 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15730 0.00354 0.004 FVAR 2 3 0.21524 0.00788 -0.001 FVAR 3 4 0.31338 0.01319 0.000 FVAR 4 5 0.31409 0.01293 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.004 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 18 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 18 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15731 0.00354 0.004 FVAR 2 3 0.21524 0.00787 -0.001 FVAR 3 4 0.31337 0.01319 0.000 FVAR 4 5 0.31409 0.01293 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.004 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 19 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 19 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15732 0.00354 0.003 FVAR 2 3 0.21523 0.00788 -0.001 FVAR 3 4 0.31337 0.01318 0.000 FVAR 4 5 0.31409 0.01293 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.003 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 20 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 20 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15733 0.00354 0.002 FVAR 2 3 0.21523 0.00788 -0.001 FVAR 3 4 0.31337 0.01319 0.000 FVAR 4 5 0.31409 0.01294 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.002 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 21 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 21 for 11835 data and 739 / 739 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. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15734 0.00354 0.002 FVAR 2 3 0.21522 0.00788 -0.001 FVAR 3 4 0.31337 0.01318 0.000 FVAR 4 5 0.31409 0.01293 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.002 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 22 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 22 for 11835 data and 739 / 739 parameters Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15734 0.00354 0.002 FVAR 2 3 0.21522 0.00788 0.000 FVAR 3 4 0.31337 0.01318 0.000 FVAR 4 5 0.31408 0.01293 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.002 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 23 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 23 for 11835 data and 739 / 739 parameters Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15735 0.00354 0.001 FVAR 2 3 0.21522 0.00788 0.000 FVAR 3 4 0.31337 0.01319 0.000 FVAR 4 5 0.31408 0.01294 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.001 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 24 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 24 for 11835 data and 739 / 739 parameters Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15735 0.00354 0.001 FVAR 2 3 0.21521 0.00787 0.000 FVAR 3 4 0.31337 0.01318 0.000 FVAR 4 5 0.31408 0.01293 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.001 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Least-squares cycle 25 Maximum vector length = 511 Memory required = 8663 / 1054183 wR2 = 0.1730 before cycle 25 for 11835 data and 739 / 739 parameters Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.31482 0.00048 0.000 OSF 2 0.15735 0.00354 0.001 FVAR 2 3 0.21521 0.00787 0.000 FVAR 3 4 0.31337 0.01319 0.000 FVAR 4 5 0.31408 0.01294 0.000 FVAR 5 Mean shift/esd = 0.000 Maximum = 0.001 for FVAR 2 Max. shift = 0.000 A for O42 Max. dU = 0.000 for O41 Largest correlation matrix elements -0.828 FVAR 5 / FVAR 4 0.651 z O44 / FVAR 5 -0.573 z O44 / y O43 0.800 U11 O44 / FVAR 5 0.647 z O44 / z O43 -0.565 y O44 / z O43 0.783 U11 O43 / FVAR 4 -0.634 z O44 / FVAR 4 -0.559 U11 O43 / FVAR 5 0.702 U11 O42 / FVAR 3 -0.611 U11 O44 / FVAR 4 -0.543 y O43 / FVAR 5 0.689 z O43 / FVAR 5 -0.581 z O43 / FVAR 4 -0.505 y O44 / FVAR 5 Idealized hydrogen atom generation before cycle 26 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H7 -0.1113 1.1488 0.2299 147 0.840 0.000 O7 B2 H7 H8 0.4209 1.0251 0.1593 147 0.840 0.000 O8 B3 H8 H9 -0.0532 0.6688 0.2211 147 0.840 0.000 O9 B4 H9 H10 -0.1002 0.9588 -0.0227 147 0.840 0.000 O10 B5 H10 H17 1.1013 0.7786 0.2568 147 0.840 0.000 O17 B12 H17 H18 1.1036 0.5336 0.5176 147 0.840 0.000 O18 B13 H18 H19 1.0330 0.2505 0.2662 147 0.840 0.000 O19 B14 H19 H20 0.5927 0.5262 0.3587 147 0.840 0.000 O20 B15 H20 H1A 0.1607 1.0335 0.3179 137 0.980 0.000 C1 P1 H1A H1B 0.0564 1.0276 0.3825 137 0.980 0.000 C1 P1 H1A H1C 0.1423 0.9211 0.3516 137 0.980 0.000 C1 P1 H1A H3 0.0913 1.1808 0.4426 43 0.950 0.000 C3 C2 C4 H4 0.1128 1.3473 0.4650 43 0.950 0.000 C4 C5 C3 H5 0.3263 1.3864 0.4561 43 0.950 0.000 C5 C6 C4 H6 0.5189 1.2630 0.4207 43 0.950 0.000 C6 C5 C7 H7A 0.4994 1.0952 0.3975 43 0.950 0.000 C7 C2 C6 H9A 0.2620 1.0498 0.5410 43 0.950 0.000 C9 C10 C8 H10A 0.2239 0.9648 0.6444 43 0.950 0.000 C10 C9 C11 H11 0.1861 0.7939 0.6534 43 0.950 0.000 C11 C12 C10 H12 0.1789 0.7095 0.5600 43 0.950 0.000 C12 C11 C13 H13 0.2124 0.7946 0.4560 43 0.950 0.000 C13 C12 C8 H15 0.3979 0.9753 0.2789 43 0.950 0.000 C15 C16 C14 H16 0.6035 0.8815 0.2291 43 0.950 0.000 C16 C15 C17 H17A 0.7613 0.7722 0.2930 43 0.950 0.000 C17 C18 C16 H18A 0.7126 0.7512 0.4048 43 0.950 0.000 C18 C17 C19 H19A 0.5067 0.8420 0.4553 43 0.950 0.000 C19 C18 C14 H21A 0.6270 0.8717 0.0250 137 0.980 0.000 C21 P21 H21A H21B 0.4636 0.9018 0.0287 137 0.980 0.000 C21 P21 H21A H21C 0.5537 0.8950 -0.0410 137 0.980 0.000 C21 P21 H21A H23 0.5380 0.5921 -0.0945 43 0.950 0.000 C23 C24 C22 H24 0.3723 0.5695 -0.1568 43 0.950 0.000 C24 C25 C23 H25 0.1513 0.6732 -0.1411 43 0.950 0.000 C25 C24 C26 H26 0.0993 0.7990 -0.0637 43 0.950 0.000 C26 C27 C25 H27 0.2640 0.8238 -0.0016 43 0.950 0.000 C27 C26 C22 H29 0.3294 0.6469 0.0798 43 0.950 0.000 C29 C30 C28 H30 0.2872 0.5959 0.1908 43 0.950 0.000 C30 C31 C29 H31 0.4439 0.5984 0.2629 43 0.950 0.000 C31 C30 C32 H32 0.6495 0.6460 0.2254 43 0.950 0.000 C32 C31 C33 H33 0.6909 0.7024 0.1152 43 0.950 0.000 C33 C28 C32 H35 0.7342 0.7745 -0.0995 43 0.950 0.000 C35 C36 C34 H36 0.9257 0.6748 -0.1552 43 0.950 0.000 C36 C35 C37 H37 1.0078 0.4993 -0.1216 43 0.950 0.000 C37 C38 C36 H38 0.9026 0.4218 -0.0292 43 0.950 0.000 C38 C39 C37 H39 0.7094 0.5206 0.0277 43 0.950 0.000 C39 C38 C34 H21 1.2625 0.2906 0.2658 147 0.840 0.000 O21 B21 H21 H22 1.2360 0.4399 0.3096 147 0.840 0.000 O22 B21 H22 H23A 1.5556 0.3852 0.2977 147 0.840 0.000 O23 B21 H23A H31A 1.6408 0.2113 0.2476 147 0.840 0.000 O31 B31 H31A H32A 1.4676 0.1732 0.2129 147 0.840 0.000 O32 B31 H32A H33A 1.8058 0.0188 0.1682 147 0.840 0.000 O33 B31 H33A 2009srC115 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq B1 0.07238 0.90854 0.13534 1.00000 0.01984 0.01547 0.01917 -0.00234 -0.00182 -0.00428 0.01805 0.00506 0.00034 0.00026 0.00016 0.00000 0.00164 0.00150 0.00156 0.00127 0.00125 0.00124 0.00065 B2 0.04961 1.06580 0.19709 1.00000 0.02001 0.01911 0.01713 -0.00136 -0.00166 -0.00408 0.01882 0.00518 0.00035 0.00026 0.00016 0.00000 0.00166 0.00158 0.00153 0.00129 0.00124 0.00128 0.00066 B3 0.26843 0.97883 0.15280 1.00000 0.01955 0.02095 0.01588 0.00160 -0.00075 -0.00604 0.01884 0.00524 0.00035 0.00027 0.00016 0.00000 0.00164 0.00161 0.00150 0.00129 0.00123 0.00129 0.00066 B4 -0.04380 0.75982 0.14879 1.00000 0.02462 0.01935 0.01772 -0.00222 0.00187 -0.00630 0.02063 0.00538 0.00037 0.00027 0.00016 0.00000 0.00177 0.00162 0.00156 0.00132 0.00130 0.00134 0.00069 B5 -0.06544 0.87464 0.05154 1.00000 0.03148 0.02314 0.01965 -0.00162 -0.00155 -0.01172 0.02392 0.00549 0.00040 0.00029 0.00017 0.00000 0.00197 0.00175 0.00165 0.00140 0.00142 0.00148 0.00074 O1 -0.00718 0.99659 0.17343 1.00000 0.01660 0.02042 0.02274 -0.00662 0.00011 -0.00406 0.01978 0.00307 0.00021 0.00016 0.00010 0.00000 0.00102 0.00103 0.00105 0.00086 0.00081 0.00082 0.00043 O2 0.18786 1.05872 0.19013 1.00000 0.01760 0.02373 0.02484 -0.00656 -0.00287 -0.00664 0.02134 0.00308 0.00021 0.00016 0.00010 0.00000 0.00106 0.00108 0.00109 0.00089 0.00084 0.00085 0.00045 O3 0.21581 0.90672 0.12963 1.00000 0.01809 0.02063 0.02345 -0.00521 0.00178 -0.00530 0.02066 0.00315 0.00021 0.00016 0.00010 0.00000 0.00105 0.00104 0.00107 0.00087 0.00083 0.00083 0.00044 O4 0.04491 0.81000 0.16887 1.00000 0.02214 0.01874 0.02018 -0.00108 -0.00135 -0.00654 0.02013 0.00311 0.00021 0.00016 0.00010 0.00000 0.00109 0.00102 0.00102 0.00084 0.00083 0.00084 0.00044 O5 -0.10005 0.79033 0.08997 1.00000 0.03713 0.03056 0.02475 0.00373 -0.00909 -0.02182 0.02833 0.00326 0.00025 0.00018 0.00011 0.00000 0.00136 0.00123 0.00115 0.00098 0.00098 0.00106 0.00052 O6 0.02552 0.92497 0.06965 1.00000 0.02508 0.01998 0.01866 -0.00211 -0.00054 -0.00861 0.02075 0.00311 0.00022 0.00016 0.00010 0.00000 0.00114 0.00104 0.00102 0.00084 0.00084 0.00086 0.00044 O7 -0.02804 1.14731 0.23091 1.00000 0.01782 0.02682 0.03028 -0.01143 -0.00311 -0.00427 0.02440 0.00320 0.00022 0.00017 0.00011 0.00000 0.00108 0.00115 0.00117 0.00095 0.00090 0.00090 0.00047 H7 -0.11128 1.14879 0.22986 1.00000 0.03661 0.00000 0.00000 O8 0.40299 0.97560 0.14131 1.00000 0.01768 0.03377 0.03002 -0.00672 0.00042 -0.00879 0.02661 0.00343 0.00022 0.00019 0.00011 0.00000 0.00110 0.00129 0.00122 0.00101 0.00090 0.00094 0.00049 H8 0.42093 1.02507 0.15932 1.00000 0.03991 0.00000 0.00000 O9 -0.08353 0.67681 0.18436 1.00000 0.03568 0.02687 0.02526 0.00210 -0.00448 -0.01732 0.02772 0.00336 0.00025 0.00018 0.00011 0.00000 0.00136 0.00119 0.00117 0.00097 0.00100 0.00103 0.00051 H9 -0.05319 0.66877 0.22107 1.00000 0.04158 0.00000 0.00000 O10 -0.12414 0.90430 -0.00488 1.00000 0.04685 0.03347 0.02445 0.00478 -0.01273 -0.02351 0.03220 0.00338 0.00027 0.00019 0.00011 0.00000 0.00153 0.00133 0.00119 0.00102 0.00107 0.00116 0.00056 H10 -0.10018 0.95879 -0.02270 1.00000 0.04830 0.00000 0.00000 B11 0.96385 0.54899 0.35041 1.00000 0.01984 0.01708 0.01850 0.00020 -0.00302 -0.00439 0.01845 0.00514 0.00035 0.00026 0.00016 0.00000 0.00164 0.00153 0.00156 0.00128 0.00125 0.00126 0.00065 B12 1.09076 0.69108 0.33018 1.00000 0.02440 0.02403 0.01804 -0.00341 -0.00107 -0.00828 0.02166 0.00531 0.00037 0.00028 0.00017 0.00000 0.00179 0.00172 0.00159 0.00137 0.00132 0.00140 0.00070 B13 1.09401 0.59210 0.43393 1.00000 0.02060 0.02171 0.01850 -0.00420 0.00000 -0.00590 0.02007 0.00522 0.00035 0.00027 0.00016 0.00000 0.00168 0.00165 0.00158 0.00133 0.00128 0.00132 0.00068 B14 0.99330 0.37712 0.30231 1.00000 0.01855 0.01664 0.01711 -0.00163 -0.00155 -0.00376 0.01746 0.00505 0.00034 0.00026 0.00016 0.00000 0.00160 0.00152 0.00151 0.00125 0.00122 0.00124 0.00064 B15 0.77123 0.47501 0.33198 1.00000 0.02052 0.02245 0.02586 -0.00103 -0.00542 -0.00594 0.02255 0.00540 0.00036 0.00028 0.00018 0.00000 0.00172 0.00170 0.00176 0.00142 0.00137 0.00136 0.00071 O11 1.00042 0.64050 0.31195 1.00000 0.02203 0.01823 0.02056 0.00024 -0.00307 -0.00603 0.02006 0.00311 0.00021 0.00016 0.00010 0.00000 0.00110 0.00100 0.00103 0.00084 0.00083 0.00083 0.00044 O12 1.14498 0.66369 0.39000 1.00000 0.02858 0.03257 0.02114 -0.00102 -0.00315 -0.01633 0.02587 0.00326 0.00023 0.00018 0.00010 0.00000 0.00123 0.00123 0.00108 0.00095 0.00090 0.00100 0.00049 O13 0.99632 0.54594 0.41874 1.00000 0.02221 0.01790 0.01770 -0.00142 -0.00275 -0.00722 0.01875 0.00300 0.00021 0.00016 0.00010 0.00000 0.00108 0.00100 0.00098 0.00081 0.00081 0.00083 0.00043 O14 1.04745 0.45264 0.32164 1.00000 0.01607 0.01815 0.02233 -0.00519 -0.00123 -0.00459 0.01854 0.00301 0.00020 0.00016 0.00010 0.00000 0.00101 0.00100 0.00103 0.00083 0.00080 0.00079 0.00042 O15 0.85580 0.38675 0.30514 1.00000 0.01661 0.01964 0.03441 -0.00566 -0.00416 -0.00444 0.02311 0.00318 0.00021 0.00016 0.00011 0.00000 0.00106 0.00105 0.00123 0.00093 0.00089 0.00083 0.00046 O16 0.82091 0.55244 0.35095 1.00000 0.01593 0.01768 0.02430 -0.00376 -0.00143 -0.00245 0.01943 0.00309 0.00020 0.00016 0.00010 0.00000 0.00102 0.00099 0.00107 0.00085 0.00081 0.00079 0.00043 O17 1.13381 0.77044 0.29297 1.00000 0.04310 0.03380 0.02233 0.00111 -0.00428 -0.02377 0.03070 0.00342 0.00026 0.00019 0.00011 0.00000 0.00148 0.00129 0.00115 0.00101 0.00103 0.00114 0.00054 H17 1.10128 0.77858 0.25680 1.00000 0.04605 0.00000 0.00000 O18 1.14630 0.57269 0.49271 1.00000 0.02732 0.02794 0.02136 -0.00032 -0.00480 -0.01216 0.02445 0.00320 0.00023 0.00018 0.00010 0.00000 0.00122 0.00119 0.00108 0.00092 0.00090 0.00095 0.00048 H18 1.10363 0.53357 0.51759 1.00000 0.03668 0.00000 0.00000 O19 1.07868 0.28829 0.28015 1.00000 0.02065 0.01967 0.03016 -0.00990 0.00126 -0.00500 0.02320 0.00327 0.00022 0.00016 0.00011 0.00000 0.00111 0.00106 0.00118 0.00091 0.00089 0.00086 0.00046 H19 1.03301 0.25055 0.26618 1.00000 0.03480 0.00000 0.00000 O20 0.63715 0.47544 0.33723 1.00000 0.01664 0.03455 0.06657 -0.01440 -0.00403 -0.00370 0.03889 0.00389 0.00024 0.00020 0.00015 0.00000 0.00118 0.00140 0.00189 0.00130 0.00116 0.00101 0.00064 H20 0.59269 0.52619 0.35874 1.00000 0.05833 0.00000 0.00000 C1 0.14430 0.99349 0.35971 1.00000 0.02395 0.03873 0.03068 -0.00223 -0.01059 -0.00318 0.03110 0.00522 0.00035 0.00029 0.00017 0.00000 0.00171 0.00195 0.00177 0.00153 0.00138 0.00145 0.00076 H1A 0.16069 1.03353 0.31788 1.00000 0.04666 0.00000 0.00000 H1B 0.05640 1.02758 0.38253 1.00000 0.04666 0.00000 0.00000 H1C 0.14227 0.92112 0.35156 1.00000 0.04666 0.00000 0.00000 C2 0.29391 1.12140 0.41883 1.00000 0.02158 0.02099 0.01825 0.00088 -0.00210 0.00058 0.02132 0.00482 0.00031 0.00024 0.00014 0.00000 0.00153 0.00147 0.00140 0.00119 0.00114 0.00118 0.00062 C3 0.17917 1.19680 0.43836 1.00000 0.02581 0.02453 0.02949 0.00241 -0.00054 -0.00159 0.02779 0.00544 0.00035 0.00026 0.00016 0.00000 0.00170 0.00163 0.00171 0.00137 0.00133 0.00131 0.00071 H3 0.09134 1.18083 0.44261 1.00000 0.03334 0.00000 0.00000 C4 0.19198 1.29541 0.45171 1.00000 0.03497 0.02591 0.03026 -0.00081 0.00320 0.00671 0.03329 0.00597 0.00038 0.00027 0.00017 0.00000 0.00197 0.00171 0.00180 0.00144 0.00146 0.00144 0.00081 H4 0.11277 1.34729 0.46502 1.00000 0.03995 0.00000 0.00000 C5 0.31807 1.31887 0.44590 1.00000 0.04190 0.02186 0.02598 -0.00056 -0.00462 -0.00407 0.03041 0.00547 0.00038 0.00026 0.00016 0.00000 0.00207 0.00161 0.00168 0.00136 0.00146 0.00143 0.00075 H5 0.32631 1.38641 0.45613 1.00000 0.03650 0.00000 0.00000 C6 0.43163 1.24594 0.42556 1.00000 0.03010 0.03044 0.02481 0.00385 -0.00685 -0.00867 0.02819 0.00520 0.00036 0.00027 0.00016 0.00000 0.00179 0.00174 0.00161 0.00138 0.00134 0.00141 0.00071 H6 0.51888 1.26301 0.42072 1.00000 0.03382 0.00000 0.00000 C7 0.42005 1.14615 0.41179 1.00000 0.02128 0.02868 0.02452 -0.00054 -0.00422 0.00219 0.02606 0.00511 0.00033 0.00026 0.00016 0.00000 0.00158 0.00167 0.00158 0.00133 0.00124 0.00128 0.00068 H7A 0.49943 1.09516 0.39753 1.00000 0.03127 0.00000 0.00000 C8 0.24160 0.93000 0.48879 1.00000 0.01754 0.02363 0.02242 -0.00091 -0.00127 -0.00222 0.02172 0.00478 0.00030 0.00024 0.00015 0.00000 0.00147 0.00152 0.00148 0.00123 0.00115 0.00118 0.00062 C9 0.24482 0.98073 0.54482 1.00000 0.02078 0.02037 0.02548 -0.00423 0.00110 -0.00436 0.02238 0.00477 0.00031 0.00024 0.00015 0.00000 0.00154 0.00148 0.00155 0.00125 0.00120 0.00119 0.00063 H9A 0.26198 1.04977 0.54096 1.00000 0.02686 0.00000 0.00000 C10 0.22295 0.93022 0.60603 1.00000 0.02389 0.02662 0.02358 -0.00367 -0.00033 -0.00553 0.02478 0.00503 0.00032 0.00025 0.00016 0.00000 0.00162 0.00161 0.00155 0.00130 0.00124 0.00128 0.00066 H10A 0.22395 0.96479 0.64436 1.00000 0.02973 0.00000 0.00000 C11 0.19957 0.82901 0.61131 1.00000 0.01990 0.03032 0.02312 0.00048 0.00166 -0.00650 0.02480 0.00501 0.00032 0.00026 0.00016 0.00000 0.00154 0.00168 0.00154 0.00132 0.00120 0.00128 0.00066 H11 0.18614 0.79391 0.65338 1.00000 0.02977 0.00000 0.00000 C12 0.19562 0.77870 0.55586 1.00000 0.02314 0.02433 0.03232 -0.00118 0.00078 -0.00816 0.02651 0.00512 0.00033 0.00026 0.00016 0.00000 0.00164 0.00160 0.00174 0.00137 0.00132 0.00129 0.00069 H12 0.17894 0.70950 0.56004 1.00000 0.03181 0.00000 0.00000 C13 0.21591 0.82881 0.49419 1.00000 0.02438 0.02904 0.02456 -0.00805 0.00129 -0.00650 0.02583 0.00501 0.00033 0.00026 0.00016 0.00000 0.00164 0.00168 0.00158 0.00134 0.00125 0.00131 0.00068 H13 0.21235 0.79462 0.45605 1.00000 0.03100 0.00000 0.00000 C14 0.43301 0.91668 0.37201 1.00000 0.02348 0.02165 0.02360 -0.00384 -0.00062 -0.00282 0.02329 0.00487 0.00032 0.00024 0.00015 0.00000 0.00160 0.00151 0.00153 0.00125 0.00122 0.00122 0.00064 C15 0.46194 0.92912 0.30459 1.00000 0.03407 0.03244 0.02508 0.00144 0.00143 0.00459 0.03317 0.00593 0.00037 0.00028 0.00017 0.00000 0.00194 0.00185 0.00169 0.00146 0.00142 0.00149 0.00080 H15 0.39789 0.97527 0.27893 1.00000 0.03980 0.00000 0.00000 C16 0.58331 0.87448 0.27533 1.00000 0.04063 0.03584 0.02737 -0.00218 0.00727 0.00427 0.03770 0.00637 0.00040 0.00029 0.00018 0.00000 0.00216 0.00199 0.00178 0.00155 0.00155 0.00162 0.00088 H16 0.60350 0.88147 0.22909 1.00000 0.04524 0.00000 0.00000 C17 0.67625 0.80917 0.31328 1.00000 0.02986 0.02800 0.03521 -0.00756 0.00659 0.00228 0.03299 0.00579 0.00037 0.00027 0.00018 0.00000 0.00186 0.00175 0.00188 0.00149 0.00146 0.00142 0.00079 H17A 0.76127 0.77219 0.29297 1.00000 0.03959 0.00000 0.00000 C18 0.64794 0.79698 0.37930 1.00000 0.02713 0.03317 0.03299 -0.00408 -0.00493 0.00572 0.03290 0.00568 0.00036 0.00028 0.00018 0.00000 0.00180 0.00186 0.00183 0.00152 0.00143 0.00143 0.00079 H18A 0.71262 0.75120 0.40479 1.00000 0.03948 0.00000 0.00000 C19 0.52650 0.85047 0.40912 1.00000 0.02680 0.03622 0.02268 -0.00429 -0.00356 -0.00026 0.02946 0.00529 0.00034 0.00028 0.00016 0.00000 0.00175 0.00187 0.00159 0.00142 0.00131 0.00143 0.00074 H19A 0.50666 0.84200 0.45533 1.00000 0.03536 0.00000 0.00000 P1 0.27830 0.99030 0.40919 1.00000 0.01875 0.02357 0.01977 -0.00174 -0.00207 -0.00145 0.02123 0.00125 0.00008 0.00006 0.00004 0.00000 0.00039 0.00040 0.00038 0.00031 0.00029 0.00031 0.00018 C21 0.54777 0.86447 0.00435 1.00000 0.08004 0.02517 0.05114 -0.00828 0.02544 -0.01902 0.05336 0.00748 0.00053 0.00030 0.00022 0.00000 0.00339 0.00190 0.00256 0.00181 0.00232 0.00203 0.00125 H21A 0.62701 0.87171 0.02500 1.00000 0.08004 0.00000 0.00000 H21B 0.46356 0.90180 0.02866 1.00000 0.08004 0.00000 0.00000 H21C 0.55366 0.89495 -0.04099 1.00000 0.08004 0.00000 0.00000 C22 0.41814 0.71033 -0.04167 1.00000 0.03974 0.02787 0.03682 0.01250 0.01450 0.00231 0.03908 0.00693 0.00040 0.00028 0.00019 0.00000 0.00213 0.00182 0.00199 0.00159 0.00163 0.00154 0.00094 C23 0.44800 0.63481 -0.08828 1.00000 0.03326 0.03163 0.04225 0.00850 0.00344 -0.00767 0.03705 0.00626 0.00039 0.00029 0.00019 0.00000 0.00200 0.00189 0.00212 0.00165 0.00163 0.00154 0.00086 H23 0.53801 0.59211 -0.09454 1.00000 0.04446 0.00000 0.00000 C24 0.35003 0.62096 -0.12523 1.00000 0.04954 0.04521 0.04331 0.01877 -0.00164 -0.01926 0.04636 0.00718 0.00044 0.00034 0.00021 0.00000 0.00255 0.00236 0.00228 0.00193 0.00191 0.00198 0.00104 H24 0.37233 0.56955 -0.15679 1.00000 0.05564 0.00000 0.00000 C25 0.22006 0.68205 -0.11605 1.00000 0.04132 0.08967 0.05120 0.03947 -0.00798 -0.01805 0.06294 0.00916 0.00048 0.00045 0.00024 0.00000 0.00256 0.00386 0.00278 0.00283 0.00214 0.00255 0.00150 H25 0.15127 0.67322 -0.14109 1.00000 0.07552 0.00000 0.00000 C26 0.18966 0.75692 -0.06990 1.00000 0.03873 0.08474 0.05413 0.02555 0.01044 0.01299 0.06707 0.01013 0.00049 0.00045 0.00025 0.00000 0.00260 0.00380 0.00292 0.00281 0.00222 0.00245 0.00161 H26 0.09929 0.79902 -0.06369 1.00000 0.08049 0.00000 0.00000 C27 0.28688 0.77189 -0.03283 1.00000 0.04458 0.06248 0.03822 0.01593 0.00712 0.00858 0.05418 0.00861 0.00046 0.00039 0.00021 0.00000 0.00254 0.00290 0.00225 0.00210 0.00191 0.00212 0.00124 H27 0.26401 0.82383 -0.00159 1.00000 0.06501 0.00000 0.00000 C28 0.51496 0.67877 0.08789 1.00000 0.04051 0.02471 0.03157 -0.00245 0.01202 -0.01000 0.03317 0.00588 0.00039 0.00027 0.00017 0.00000 0.00208 0.00169 0.00183 0.00144 0.00154 0.00149 0.00081 C29 0.39394 0.64755 0.10944 1.00000 0.03191 0.03216 0.03597 0.00170 0.00697 -0.00566 0.03480 0.00624 0.00038 0.00028 0.00018 0.00000 0.00194 0.00186 0.00194 0.00157 0.00152 0.00150 0.00082 H29 0.32943 0.64689 0.07980 1.00000 0.04176 0.00000 0.00000 C30 0.36957 0.61749 0.17499 1.00000 0.03379 0.03997 0.04168 0.00820 0.01218 -0.00727 0.04081 0.00686 0.00040 0.00031 0.00020 0.00000 0.00206 0.00211 0.00214 0.00175 0.00168 0.00165 0.00094 H30 0.28716 0.59592 0.19076 1.00000 0.04897 0.00000 0.00000 C31 0.46298 0.61834 0.21775 1.00000 0.04451 0.04423 0.03909 0.00025 0.00725 -0.00978 0.04388 0.00680 0.00043 0.00033 0.00021 0.00000 0.00238 0.00230 0.00216 0.00182 0.00180 0.00185 0.00097 H31 0.44387 0.59843 0.26289 1.00000 0.05265 0.00000 0.00000 C32 0.58395 0.64773 0.19591 1.00000 0.05450 0.04556 0.03733 -0.00475 -0.00071 -0.02471 0.04379 0.00629 0.00046 0.00033 0.00020 0.00000 0.00262 0.00232 0.00211 0.00182 0.00184 0.00201 0.00097 H32 0.64953 0.64603 0.22545 1.00000 0.05255 0.00000 0.00000 C33 0.60906 0.67975 0.13059 1.00000 0.04959 0.03579 0.04095 -0.01025 0.01094 -0.02219 0.04087 0.00605 0.00044 0.00030 0.00019 0.00000 0.00244 0.00204 0.00214 0.00171 0.00180 0.00181 0.00094 H33 0.69092 0.70236 0.11516 1.00000 0.04905 0.00000 0.00000 C34 0.70334 0.65659 -0.03072 1.00000 0.03545 0.03020 0.03095 -0.00731 0.00784 -0.01297 0.03191 0.00548 0.00037 0.00028 0.00017 0.00000 0.00197 0.00179 0.00179 0.00148 0.00147 0.00150 0.00077 C35 0.76806 0.70267 -0.08522 1.00000 0.03866 0.05038 0.03150 0.00497 0.00376 -0.01516 0.04051 0.00632 0.00041 0.00034 0.00018 0.00000 0.00216 0.00237 0.00192 0.00175 0.00160 0.00182 0.00091 H35 0.73416 0.77451 -0.09948 1.00000 0.04861 0.00000 0.00000 C36 0.88045 0.64376 -0.11791 1.00000 0.03653 0.07686 0.03025 0.00955 0.00793 -0.01153 0.04998 0.00733 0.00043 0.00040 0.00020 0.00000 0.00224 0.00323 0.00201 0.00207 0.00166 0.00214 0.00113 H36 0.92568 0.67478 -0.15524 1.00000 0.05998 0.00000 0.00000 C37 0.92975 0.53970 -0.09771 1.00000 0.03435 0.06663 0.03414 -0.01076 0.00411 -0.00745 0.04587 0.00658 0.00042 0.00038 0.00020 0.00000 0.00216 0.00290 0.00206 0.00200 0.00165 0.00198 0.00102 H37 1.00784 0.49932 -0.12160 1.00000 0.05504 0.00000 0.00000 C38 0.86735 0.49344 -0.04338 1.00000 0.03475 0.03920 0.05278 -0.00706 0.00194 -0.00782 0.04264 0.00635 0.00041 0.00033 0.00021 0.00000 0.00212 0.00215 0.00246 0.00189 0.00178 0.00169 0.00094 H38 0.90264 0.42178 -0.02922 1.00000 0.05116 0.00000 0.00000 C39 0.75376 0.55179 -0.00987 1.00000 0.04080 0.03304 0.03941 -0.00030 0.01025 -0.01317 0.03836 0.00617 0.00040 0.00029 0.00019 0.00000 0.00218 0.00194 0.00206 0.00165 0.00167 0.00165 0.00088 H39 0.70940 0.52059 0.02766 1.00000 0.04603 0.00000 0.00000 P21 0.54611 0.72791 0.00506 1.00000 0.04227 0.02259 0.03270 -0.00099 0.01295 -0.00843 0.03387 0.00161 0.00011 0.00007 0.00005 0.00000 0.00056 0.00044 0.00049 0.00037 0.00040 0.00038 0.00023 B21 1.39726 0.35377 0.28286 1.00000 0.01414 0.02378 0.02575 -0.00007 -0.00115 -0.00508 0.02128 0.00544 0.00034 0.00028 0.00017 0.00000 0.00157 0.00170 0.00173 0.00142 0.00129 0.00130 0.00069 O21 1.34831 0.27660 0.25924 1.00000 0.02091 0.03477 0.03773 -0.01197 -0.00208 -0.00860 0.03019 0.00343 0.00024 0.00019 0.00012 0.00000 0.00117 0.00130 0.00133 0.00108 0.00101 0.00100 0.00053 H21 1.26248 0.29062 0.26581 1.00000 0.04529 0.00000 0.00000 O22 1.31875 0.44261 0.30701 1.00000 0.01601 0.02531 0.03203 -0.00498 0.00038 -0.00617 0.02425 0.00333 0.00022 0.00017 0.00011 0.00000 0.00106 0.00113 0.00120 0.00095 0.00091 0.00087 0.00047 H22 1.23603 0.43986 0.30963 1.00000 0.03637 0.00000 0.00000 O23 1.53454 0.33661 0.28009 1.00000 0.01641 0.02919 0.03510 -0.00732 -0.00022 -0.00376 0.02700 0.00351 0.00022 0.00018 0.00012 0.00000 0.00109 0.00122 0.00130 0.00102 0.00092 0.00090 0.00050 H23A 1.55563 0.38516 0.29769 1.00000 0.04051 0.00000 0.00000 B31 1.64457 0.10372 0.19543 1.00000 0.01937 0.02596 0.02895 -0.00346 0.00087 -0.00539 0.02490 0.00577 0.00037 0.00029 0.00019 0.00000 0.00173 0.00181 0.00186 0.00151 0.00140 0.00140 0.00075 O31 1.69965 0.15764 0.23577 1.00000 0.02074 0.02721 0.03148 -0.00889 -0.00088 -0.00320 0.02654 0.00336 0.00022 0.00018 0.00011 0.00000 0.00115 0.00120 0.00123 0.00099 0.00094 0.00091 0.00049 H31A 1.64082 0.21128 0.24764 1.00000 0.03981 0.00000 0.00000 O32 1.50937 0.12588 0.18816 1.00000 0.01740 0.02934 0.04420 -0.01209 0.00128 -0.00403 0.03027 0.00354 0.00022 0.00019 0.00012 0.00000 0.00112 0.00126 0.00145 0.00108 0.00099 0.00093 0.00053 H32A 1.46762 0.17320 0.21290 1.00000 0.04540 0.00000 0.00000 O33 1.72382 0.02525 0.16163 1.00000 0.01748 0.03817 0.04887 -0.02136 -0.00060 -0.00554 0.03396 0.00353 0.00023 0.00020 0.00013 0.00000 0.00116 0.00138 0.00152 0.00119 0.00106 0.00102 0.00058 H33A 1.80580 0.01875 0.16825 1.00000 0.05094 0.00000 0.00000 O41 0.44012 0.54481 0.50812 0.15735 0.03480 0.02463 0.00164 0.00124 0.00084 0.00354 0.00373 O42 0.52885 0.44846 0.53628 0.21521 0.04168 0.01978 0.00134 0.00102 0.00067 0.00787 0.00402 O43 0.45063 0.60135 0.41453 0.31337 0.02994 0.01247 0.00079 0.00076 0.00059 0.01319 0.00286 O44 0.44491 0.63105 0.38577 0.31408 0.02425 0.01143 0.00073 0.00069 0.00052 0.01294 0.00260 Final Structure Factor Calculation for 2009srC115 in P-1 Total number of l.s. parameters = 739 Maximum vector length = 511 Memory required = 7924 / 24017 wR2 = 0.1730 before cycle 26 for 11835 data and 0 / 739 parameters Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 0. 0. 0. 0. 0. 2. 0. 1. rms sigma 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 rms deviation 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.047 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0323 * P )^2 + 7.30 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0749 for 8892 Fo > 4sig(Fo) and 0.1042 for all 11835 data wR2 = 0.1730, GooF = S = 1.047, Restrained GooF = 1.047 for all data Occupancy sum of asymmetric unit = 79.00 for non-hydrogen and 50.00 for hydrogen atoms Principal mean square atomic displacements U 0.0200 0.0193 0.0149 B1 0.0203 0.0191 0.0171 B2 0.0225 0.0199 0.0141 B3 0.0270 0.0187 0.0162 B4 0.0334 0.0196 0.0187 B5 0.0266 0.0173 0.0155 O1 0.0288 0.0205 0.0147 O2 0.0271 0.0185 0.0163 O3 0.0229 0.0202 0.0172 O4 0.0479 0.0222 0.0149 O5 0.0268 0.0184 0.0171 O6 0.0377 0.0189 0.0167 O7 0.0368 0.0269 0.0161 O8 0.0410 0.0253 0.0169 O9 0.0563 0.0213 0.0190 O10 0.0204 0.0187 0.0162 B11 0.0270 0.0207 0.0172 B12 0.0240 0.0195 0.0166 B13 0.0187 0.0173 0.0164 B14 0.0270 0.0224 0.0182 B15 0.0229 0.0203 0.0170 O11 0.0386 0.0212 0.0179 O12 0.0231 0.0178 0.0154 O13 0.0243 0.0164 0.0149 O14 0.0351 0.0187 0.0155 O15 0.0249 0.0182 0.0153 O16 0.0516 0.0223 0.0182 O17 0.0329 0.0216 0.0189 O18 0.0347 0.0202 0.0146 O19 0.0691 0.0310 0.0165 O20 0.0411 0.0342 0.0180 C1 0.0291 0.0190 0.0158 C2 0.0367 0.0254 0.0213 C3 0.0530 0.0287 0.0182 C4 0.0434 0.0263 0.0216 C5 0.0356 0.0280 0.0210 C6 0.0361 0.0250 0.0171 C7 0.0259 0.0221 0.0171 C8 0.0280 0.0209 0.0183 C9 0.0275 0.0253 0.0215 C10 0.0317 0.0257 0.0169 C11 0.0342 0.0259 0.0195 C12 0.0334 0.0248 0.0193 C13 0.0259 0.0249 0.0191 C14 0.0523 0.0240 0.0232 C15 0.0605 0.0319 0.0207 C16 0.0460 0.0361 0.0169 C17 0.0466 0.0325 0.0196 C18 0.0418 0.0245 0.0221 C19 0.0262 0.0198 0.0177 P1 0.1050 0.0333 0.0217 C21 0.0753 0.0255 0.0164 C22 0.0553 0.0330 0.0228 C23 0.0680 0.0512 0.0200 C24 0.1239 0.0403 0.0246 C25 0.1334 0.0375 0.0302 C26 0.0994 0.0349 0.0283 C27 0.0546 0.0251 0.0198 C28 0.0496 0.0313 0.0236 C29 0.0657 0.0372 0.0196 C30 0.0574 0.0442 0.0300 C31 0.0626 0.0369 0.0319 C32 0.0665 0.0315 0.0246 C33 0.0473 0.0257 0.0226 C34 0.0539 0.0442 0.0234 C35 0.0848 0.0452 0.0199 C36 0.0688 0.0422 0.0266 C37 0.0558 0.0390 0.0331 C38 0.0566 0.0356 0.0229 C39 0.0580 0.0243 0.0193 P21 0.0272 0.0229 0.0137 B21 0.0452 0.0265 0.0189 O21 0.0335 0.0240 0.0152 O22 0.0377 0.0270 0.0163 O23 0.0306 0.0256 0.0185 B31 0.0360 0.0241 0.0195 O31 0.0485 0.0254 0.0169 O32 0.0613 0.0232 0.0173 O33 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.008 0.014 0.022 0.029 0.038 0.047 0.060 0.079 0.117 1.000 Number in group 1357. 1041. 1304. 1083. 1267. 1067. 1213. 1127. 1194. 1182. GooF 1.068 1.098 1.134 1.047 1.028 0.995 1.018 1.009 0.971 1.078 K 4.616 1.600 1.194 1.103 1.005 1.003 1.005 1.006 1.011 1.018 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.66 inf Number in group 1196. 1187. 1171. 1193. 1178. 1183. 1172. 1188. 1185. 1182. GooF 1.165 1.054 1.109 1.072 1.012 0.993 0.893 0.876 0.928 1.292 K 1.112 1.087 1.086 1.048 1.024 1.010 1.007 0.990 1.004 1.022 R1 0.236 0.195 0.186 0.156 0.133 0.104 0.071 0.061 0.055 0.048 Recommended weighting scheme: WGHT 0.0323 7.3057 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) 0 2 2 155.23 16.06 6.09 0.014 5.56 -1 -1 7 16687.25 13601.30 4.30 0.414 2.65 -1 1 3 165.29 360.09 4.00 0.067 4.80 2 2 0 322.75 578.89 3.98 0.085 4.37 3 2 1 105.88 24.42 3.93 0.018 3.23 -2 -1 1 614.86 951.09 3.88 0.109 4.67 -2 -3 8 4878.27 3883.00 3.87 0.221 1.96 1 -1 7 677.71 421.98 3.85 0.073 2.73 1 2 0 9063.91 10990.21 3.82 0.372 5.95 9 5 21 205.52 23.96 3.75 0.017 0.78 0 1 3 9754.43 11798.79 3.73 0.385 6.18 -7 4 9 182.52 418.31 3.72 0.073 1.02 6 3 7 33.94 136.02 3.64 0.041 1.53 -1 1 2 44.63 2.21 3.58 0.005 5.68 0 -1 5 100099.53 79498.32 3.57 1.000 3.81 -9 0 6 271.00 545.71 3.51 0.083 1.00 6 12 15 -48.73 89.44 3.49 0.034 0.86 1 2 1 59.32 8.35 3.48 0.010 5.93 -2 7 4 100.13 242.98 3.46 0.055 1.52 0 -1 3 20282.70 17154.52 3.45 0.465 5.82 0 -3 5 11432.46 9533.71 3.45 0.346 2.83 -11 -4 4 162.44 33.50 3.42 0.021 0.88 0 -4 10 12848.30 10373.09 3.37 0.361 1.66 6 -7 13 113.67 22.64 3.33 0.017 0.91 0 -2 9 2223.67 1746.20 3.33 0.148 2.09 -3 1 3 533.81 336.33 3.27 0.065 2.66 11 7 0 9.08 127.25 3.26 0.040 0.88 7 12 13 85.92 1.54 3.23 0.004 0.87 13 2 2 123.39 12.83 3.22 0.013 0.77 0 -3 9 8812.10 7491.18 3.22 0.307 1.94 -4 -1 2 77.08 191.22 3.20 0.049 2.37 0 -3 11 7639.56 6433.07 3.19 0.284 1.66 1 -3 7 885.33 627.72 3.19 0.089 2.24 5 11 17 115.20 16.96 3.16 0.015 0.87 6 12 19 124.90 14.75 3.16 0.014 0.78 0 -1 10 346.70 199.52 3.14 0.050 1.99 -1 8 15 148.41 307.88 3.12 0.062 1.04 -2 0 2 3375.30 4112.03 3.08 0.227 4.24 3 10 20 220.96 64.98 3.08 0.029 0.85 6 -7 12 73.49 194.11 3.06 0.049 0.93 0 -1 12 2402.55 1927.01 3.05 0.156 1.67 -2 -2 6 2835.88 2291.46 3.02 0.170 2.51 1 3 3 730.18 503.22 3.02 0.080 3.80 -3 4 19 62.49 1.68 2.99 0.005 0.94 1 2 2 12099.20 14270.38 2.99 0.424 5.46 10 6 14 124.91 22.88 2.99 0.017 0.87 -1 -2 8 8047.56 6895.24 2.99 0.295 2.24 2 1 0 184.54 88.08 2.98 0.033 4.95 7 8 11 83.84 339.85 2.98 0.065 1.07 0 3 3 92.98 31.48 2.98 0.020 3.70 Bond lengths and angles B1 - Distance Angles O3 1.4346 (0.0039) O4 1.4664 (0.0038) 110.72 (0.24) O6 1.4706 (0.0038) 109.24 (0.24) 110.67 (0.24) O1 1.4730 (0.0038) 110.88 (0.24) 107.79 (0.24) 107.50 (0.24) B1 - O3 O4 O6 B2 - Distance Angles O1 1.3345 (0.0039) O7 1.3607 (0.0039) 121.22 (0.28) O2 1.3689 (0.0039) 122.78 (0.28) 115.99 (0.27) B2 - O1 O7 B3 - Distance Angles O3 1.3345 (0.0040) O8 1.3425 (0.0039) 120.37 (0.29) O2 1.3950 (0.0039) 122.04 (0.28) 117.59 (0.28) B3 - O3 O8 B4 - Distance Angles O4 1.3508 (0.0041) O9 1.3582 (0.0039) 122.58 (0.29) O5 1.3875 (0.0041) 121.63 (0.27) 115.79 (0.29) B4 - O4 O9 B5 - Distance Angles O6 1.3533 (0.0042) O10 1.3538 (0.0042) 121.48 (0.29) O5 1.3779 (0.0041) 120.67 (0.29) 117.85 (0.30) B5 - O6 O10 O1 - Distance Angles B2 1.3345 (0.0039) B1 1.4730 (0.0038) 123.13 (0.24) O1 - B2 O2 - Distance Angles B2 1.3689 (0.0039) B3 1.3950 (0.0040) 116.75 (0.25) O2 - B2 O3 - Distance Angles B3 1.3345 (0.0040) B1 1.4346 (0.0039) 124.16 (0.25) O3 - B3 O4 - Distance Angles B4 1.3508 (0.0041) B1 1.4664 (0.0038) 122.34 (0.24) O4 - B4 O5 - Distance Angles B5 1.3779 (0.0041) B4 1.3875 (0.0041) 119.04 (0.26) O5 - B5 O6 - Distance Angles B5 1.3533 (0.0042) B1 1.4706 (0.0038) 123.04 (0.24) O6 - B5 O7 - Distance Angles B2 1.3607 (0.0039) H7 0.8400 109.47 O7 - B2 O8 - Distance Angles B3 1.3425 (0.0039) H8 0.8400 109.47 O8 - B3 O9 - Distance Angles B4 1.3582 (0.0039) H9 0.8400 109.47 O9 - B4 O10 - Distance Angles B5 1.3538 (0.0042) H10 0.8400 109.47 O10 - B5 B11 - Distance Angles O16 1.4337 (0.0039) O11 1.4617 (0.0038) 110.86 (0.24) O14 1.4730 (0.0038) 110.70 (0.25) 108.19 (0.24) O13 1.4812 (0.0038) 109.01 (0.24) 110.42 (0.24) 107.61 (0.23) B11 - O16 O11 O14 B12 - Distance Angles O17 1.3492 (0.0041) O11 1.3513 (0.0041) 123.27 (0.29) O12 1.3933 (0.0040) 115.69 (0.29) 121.03 (0.28) B12 - O17 O11 B13 - Distance Angles O13 1.3520 (0.0040) O18 1.3605 (0.0040) 122.92 (0.28) O12 1.3783 (0.0040) 120.93 (0.28) 116.14 (0.28) B13 - O13 O18 B14 - Distance Angles O14 1.3462 (0.0038) O19 1.3541 (0.0038) 118.79 (0.27) O15 1.3602 (0.0039) 122.07 (0.27) 119.13 (0.27) B14 - O14 O19 B15 - Distance Angles O16 1.3373 (0.0041) O20 1.3447 (0.0042) 123.79 (0.31) O15 1.3817 (0.0041) 121.84 (0.29) 114.36 (0.29) B15 - O16 O20 O11 - Distance Angles B12 1.3513 (0.0041) B11 1.4617 (0.0038) 122.35 (0.25) O11 - B12 O12 - Distance Angles B13 1.3783 (0.0040) B12 1.3933 (0.0040) 118.97 (0.26) O12 - B13 O13 - Distance Angles B13 1.3520 (0.0040) B11 1.4812 (0.0038) 121.55 (0.24) O13 - B13 O14 - Distance Angles B14 1.3462 (0.0038) B11 1.4730 (0.0038) 123.10 (0.24) O14 - B14 O15 - Distance Angles B14 1.3602 (0.0039) B15 1.3817 (0.0041) 117.82 (0.25) O15 - B14 O16 - Distance Angles B15 1.3373 (0.0041) B11 1.4337 (0.0039) 124.23 (0.25) O16 - B15 O17 - Distance Angles B12 1.3492 (0.0041) H17 0.8400 109.47 O17 - B12 O18 - Distance Angles B13 1.3605 (0.0040) H18 0.8400 109.47 O18 - B13 O19 - Distance Angles B14 1.3541 (0.0038) H19 0.8400 109.47 O19 - B14 O20 - Distance Angles B15 1.3447 (0.0042) H20 0.8400 109.47 O20 - B15 C1 - Distance Angles P1 1.7858 (0.0033) H1A 0.9800 109.47 H1B 0.9800 109.47 109.47 H1C 0.9800 109.47 109.47 109.47 C1 - P1 H1A H1B C2 - Distance Angles C7 1.3739 (0.0045) C3 1.3792 (0.0043) 119.40 (0.30) P1 1.7853 (0.0032) 120.80 (0.24) 119.62 (0.25) C2 - C7 C3 C3 - Distance Angles C2 1.3792 (0.0043) C4 1.3792 (0.0049) 119.98 (0.33) H3 0.9500 120.01 120.01 C3 - C2 C4 C4 - Distance Angles C5 1.3671 (0.0052) C3 1.3792 (0.0049) 120.34 (0.32) H4 0.9500 119.83 119.83 C4 - C5 C3 C5 - Distance Angles C6 1.3586 (0.0048) C4 1.3671 (0.0052) 120.25 (0.33) H5 0.9500 119.88 119.88 C5 - C6 C4 C6 - Distance Angles C5 1.3586 (0.0048) C7 1.3927 (0.0047) 119.96 (0.33) H6 0.9500 120.02 120.02 C6 - C5 C7 C7 - Distance Angles C2 1.3739 (0.0045) C6 1.3927 (0.0047) 120.05 (0.30) H7A 0.9500 119.98 119.98 C7 - C2 C6 C8 - Distance Angles C9 1.3943 (0.0043) C13 1.3947 (0.0044) 120.34 (0.28) P1 1.7837 (0.0031) 120.78 (0.24) 118.82 (0.24) C8 - C9 C13 C9 - Distance Angles C10 1.3825 (0.0044) C8 1.3943 (0.0043) 119.79 (0.29) H9A 0.9500 120.10 120.10 C9 - C10 C8 C10 - Distance Angles C9 1.3825 (0.0044) C11 1.3859 (0.0045) 119.80 (0.30) H10A 0.9500 120.10 120.10 C10 - C9 C11 C11 - Distance Angles C12 1.3824 (0.0046) C10 1.3859 (0.0045) 120.56 (0.30) H11 0.9500 119.72 119.72 C11 - C12 C10 C12 - Distance Angles C11 1.3824 (0.0046) C13 1.3859 (0.0045) 120.27 (0.30) H12 0.9500 119.86 119.86 C12 - C11 C13 C13 - Distance Angles C12 1.3859 (0.0045) C8 1.3947 (0.0044) 119.23 (0.30) H13 0.9500 120.38 120.38 C13 - C12 C8 C14 - Distance Angles C19 1.3764 (0.0045) C15 1.3861 (0.0045) 120.13 (0.31) P1 1.7602 (0.0032) 120.90 (0.25) 118.93 (0.25) C14 - C19 C15 C15 - Distance Angles C16 1.3667 (0.0048) C14 1.3861 (0.0045) 119.49 (0.32) H15 0.9500 120.26 120.26 C15 - C16 C14 C16 - Distance Angles C15 1.3667 (0.0048) C17 1.3785 (0.0051) 119.62 (0.33) H16 0.9500 120.19 120.19 C16 - C15 C17 C17 - Distance Angles C18 1.3573 (0.0049) C16 1.3785 (0.0051) 120.89 (0.33) H17A 0.9500 119.56 119.56 C17 - C18 C16 C18 - Distance Angles C17 1.3573 (0.0049) C19 1.3663 (0.0046) 120.08 (0.32) H18A 0.9500 119.96 119.96 C18 - C17 C19 C19 - Distance Angles C18 1.3663 (0.0046) C14 1.3764 (0.0045) 119.79 (0.31) H19A 0.9500 120.11 120.11 C19 - C18 C14 P1 - Distance Angles C14 1.7602 (0.0032) C8 1.7837 (0.0031) 109.09 (0.15) C2 1.7853 (0.0032) 110.13 (0.15) 107.73 (0.14) C1 1.7858 (0.0033) 109.19 (0.16) 110.32 (0.16) 110.36 (0.16) P1 - C14 C8 C2 C21 - Distance Angles P21 1.7835 (0.0038) H21A 0.9800 109.47 H21B 0.9800 109.47 109.47 H21C 0.9800 109.47 109.47 109.47 C21 - P21 H21A H21B C22 - Distance Angles C27 1.3815 (0.0054) C23 1.3999 (0.0056) 118.79 (0.43) P21 1.7745 (0.0047) 120.26 (0.36) 120.95 (0.29) C22 - C27 C23 C23 - Distance Angles C24 1.3761 (0.0059) C22 1.3999 (0.0056) 121.55 (0.39) H23 0.9500 119.23 119.23 C23 - C24 C22 C24 - Distance Angles C25 1.3691 (0.0064) C23 1.3761 (0.0059) 119.32 (0.48) H24 0.9500 120.34 120.34 C24 - C25 C23 C25 - Distance Angles C24 1.3691 (0.0065) C26 1.3866 (0.0080) 119.47 (0.49) H25 0.9500 120.27 120.27 C25 - C24 C26 C26 - Distance Angles C27 1.3767 (0.0075) C25 1.3866 (0.0080) 121.79 (0.45) H26 0.9500 119.10 119.10 C26 - C27 C25 C27 - Distance Angles C26 1.3767 (0.0075) C22 1.3815 (0.0054) 119.08 (0.48) H27 0.9500 120.46 120.46 C27 - C26 C22 C28 - Distance Angles C33 1.3778 (0.0057) C29 1.3859 (0.0049) 121.15 (0.34) P21 1.7812 (0.0035) 118.46 (0.28) 120.24 (0.31) C28 - C33 C29 C29 - Distance Angles C30 1.3784 (0.0051) C28 1.3859 (0.0049) 118.30 (0.38) H29 0.9500 120.85 120.85 C29 - C30 C28 C30 - Distance Angles C31 1.3729 (0.0060) C29 1.3784 (0.0051) 120.79 (0.37) H30 0.9500 119.61 119.61 C30 - C31 C29 C31 - Distance Angles C30 1.3729 (0.0060) C32 1.3755 (0.0056) 120.68 (0.38) H31 0.9500 119.66 119.66 C31 - C30 C32 C32 - Distance Angles C31 1.3755 (0.0056) C33 1.3811 (0.0054) 119.30 (0.41) H32 0.9500 120.35 120.35 C32 - C31 C33 C33 - Distance Angles C28 1.3778 (0.0057) C32 1.3811 (0.0054) 119.76 (0.36) H33 0.9500 120.12 120.12 C33 - C28 C32 C34 - Distance Angles C35 1.3855 (0.0048) C39 1.3880 (0.0051) 120.26 (0.35) P21 1.7567 (0.0037) 118.64 (0.30) 120.67 (0.27) C34 - C35 C39 C35 - Distance Angles C36 1.3556 (0.0057) C34 1.3855 (0.0048) 119.03 (0.39) H35 0.9500 120.48 120.48 C35 - C36 C34 C36 - Distance Angles C35 1.3556 (0.0057) C37 1.3741 (0.0063) 120.80 (0.37) H36 0.9500 119.60 119.60 C36 - C35 C37 C37 - Distance Angles C38 1.3733 (0.0056) C36 1.3741 (0.0063) 120.72 (0.39) H37 0.9500 119.64 119.64 C37 - C38 C36 C38 - Distance Angles C39 1.3679 (0.0053) C37 1.3733 (0.0056) 119.20 (0.39) H38 0.9500 120.40 120.40 C38 - C39 C37 C39 - Distance Angles C38 1.3679 (0.0053) C34 1.3880 (0.0051) 119.99 (0.35) H39 0.9500 120.01 120.01 C39 - C38 C34 P21 - Distance Angles C34 1.7567 (0.0037) C22 1.7745 (0.0047) 106.83 (0.17) C28 1.7812 (0.0035) 110.11 (0.18) 110.34 (0.17) C21 1.7835 (0.0038) 110.43 (0.19) 110.78 (0.22) 108.36 (0.19) P21 - C34 C22 C28 B21 - Distance Angles O22 1.3434 (0.0041) O23 1.3477 (0.0039) 119.70 (0.30) O21 1.3727 (0.0042) 124.72 (0.28) 115.57 (0.29) B21 - O22 O23 O21 - Distance Angles B21 1.3727 (0.0042) H21 0.8400 109.47 O21 - B21 O22 - Distance Angles B21 1.3434 (0.0041) H22 0.8400 109.47 O22 - B21 O23 - Distance Angles B21 1.3477 (0.0039) H23A 0.8400 109.47 O23 - B21 B31 - Distance Angles O33 1.3387 (0.0043) O32 1.3535 (0.0042) 116.40 (0.31) O31 1.3822 (0.0043) 120.97 (0.30) 122.63 (0.30) B31 - O33 O32 O31 - Distance Angles B31 1.3822 (0.0043) H31A 0.8400 109.47 O31 - B31 O32 - Distance Angles B31 1.3535 (0.0042) H32A 0.8400 109.47 O32 - B31 O33 - Distance Angles B31 1.3387 (0.0043) H33A 0.8400 109.47 O33 - B31 Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.84 1.88 2.714(3) 174.3 O7-H7...O31_$1 0.84 1.93 2.747(3) 164.7 O8-H8...O32_$2 0.84 1.99 2.828(3) 173.0 O9-H9...O11_$3 0.84 1.97 2.803(3) 173.2 O10-H10...O6_$4 0.84 1.95 2.779(3) 171.7 O17-H17...O4_$5 0.84 1.93 2.763(3) 174.2 O18-H18...O13_$6 0.84 1.85 2.673(3) 166.7 O19-H19...O7_$7 0.84 1.84 2.639(8) 157.5 O20-H20...O44 0.84 1.87 2.666(8) 157.6 O20-H20...O43 0.84 2.36 3.040(14) 137.8 O20-H20...O42_$8 0.84 1.85 2.676(3) 166.8 O21-H21...O19 0.84 1.86 2.695(3) 171.4 O22-H22...O14 0.84 1.88 2.710(3) 168.6 O23-H23A...O20_$5 0.84 1.87 2.699(3) 170.2 O31-H31A...O23 0.84 1.84 2.671(3) 169.3 O32-H32A...O21 0.84 1.86 2.695(3) 173.1 O33-H33A...O1_$9 FMAP and GRID set by program FMAP 2 1 47 GRID -2.273 -2 -1 2.273 2 1 R1 = 0.1038 for 11835 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.06 at 0.5253 0.2747 0.0150 [ 0.88 A from P21 ] Deepest hole -0.94 at 0.6057 0.7193 0.0204 [ 0.70 A from P21 ] Mean = 0.00, Rms deviation from mean = 0.08 e/A^3, Highest memory used = 7573 / 75187 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.4747 0.7253 -0.0150 1.00000 0.05 1.06 0.88 P21 0.91 C22 1.92 C27 2.09 C23 Q2 1 0.4319 0.6621 0.3620 1.00000 0.05 0.71 0.61 O44 1.29 O43 2.11 H20 2.26 H31 Q3 1 0.5303 0.4177 0.5576 1.00000 0.05 0.65 0.56 O42 0.64 O43 1.30 O44 1.41 O41 Q4 1 0.4113 0.5779 0.3884 1.00000 0.05 0.65 0.83 O43 0.83 O44 1.71 O42 1.85 H20 Q5 1 0.5320 0.4868 0.5199 1.00000 0.05 0.58 0.58 O42 0.73 O41 1.09 O41 1.48 O42 Q6 1 0.6314 0.9453 0.0763 1.00000 0.05 0.49 1.51 H21A 2.25 C21 2.27 H21B 2.49 O8 Q7 1 0.3139 1.0621 0.4141 1.00000 0.05 0.48 0.76 C2 1.10 P1 1.70 C7 2.00 H7A Q8 1 0.1221 0.7173 -0.0905 1.00000 0.05 0.43 1.08 C25 1.09 C26 1.21 H26 1.21 H25 Q9 1 0.4365 0.8746 -0.0152 1.00000 0.05 0.43 1.09 H21B 1.22 C21 1.31 H21C 1.98 H27 Q10 1 0.3855 0.9737 0.4079 1.00000 0.05 0.41 1.05 P1 1.09 C14 1.88 C19 1.95 C2 Shortest distances between peaks (including symmetry equivalents) 5 5 1.09 3 5 1.13 7 10 1.22 2 4 1.23 3 4 1.34 1 9 1.89 2 3 1.90 3 5 2.00 4 5 2.09 6 9 2.54 2 5 2.97 Time profile in seconds ----------------------- 0.16: Read and process instructions 0.00: Fit rigid groups 0.03: Interpret restraints etc. 0.03: Generate connectivity array 0.03: 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 0.03: Analyse other restraints etc. 7.29: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.03: OSF, H-atoms from difference map 0.06: Set up l.s. refinement 0.00: Generate idealized H-atoms 34.47: Structure factors and derivatives 194.11: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.70: Apply other restraints 18.05: Solve l.s. equations 0.00: Generate HTAB table 0.23: Other dependent quantities, CIF, tables 0.23: Analysis of variance 0.08: Merge reflections for Fourier and .fcf 0.30: Fourier summations 0.06: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2009src0115p finished at 16:58:18 Total CPU time: 255.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++