+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 04skc0005p1 started at 13:38:58 on 14-Aug-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04skc0005p1 in P1 CELL 0.71073 7.4774 7.7071 16.2943 88.321 86.355 89.778 ZERR 2.00 0.0006 0.0007 0.0016 0.008 0.006 0.006 LATT -1 SFAC C H N O UNIT 26 56 4 28 V = 936.72 F(000) = 464.0 Mu = 0.14 mm-1 Cell Wt = 872.75 Rho = 1.547 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.84 0.02 O1W H1W O1W H2W O2W H21W O2W H22W O3W H31W O3W H32W DFIX 0.84 0.02 O4W H41W O4W H42W DANG 1.35 0.02 H1W H2W H21W H22W H31W H32W H41W H42W HTAB N21 O1W HTAB N41 O2W HTAB O32 O3W HTAB O2 O53 HTAB O3 O4W HTAB O52 O61A HTAB O1W O1B HTAB O1W O61A HTAB O2W O54B HTAB O3W O3 EQIV_$1 x-1, y, z HTAB N44 O61B_$1 HTAB N44 O62_$1 HTAB O4B O1A_$1 HTAB O53 O1W_$1 EQIV_$2 x-1, y, z+1 HTAB N44 O32_$2 HTAB N44 O31A_$2 EQIV_$3 x, y+1, z HTAB N41 O64A_$3 HTAB O2W O63_$3 HTAB O4W O34A_$3 EQIV_$4 x, y-1, z HTAB N24 O54A_$4 HTAB N24 O1B_$4 HTAB N24 O2_$4 HTAB O51B O54A_$4 HTAB O64B O61B_$4 EQIV_$5 x+1, y, z HTAB O31A O34A_$5 HTAB O3W O4A_$5 EQIV_$6 x, y, z-1 HTAB O33 O62_$6 EQIV_$7 x+1, y-1, z HTAB O62 O2W_$7 EQIV_$8 x, y, z+1 HTAB O63 O34B_$8 EQIV_$9 x-1, y+1, z HTAB O4W O31B_$9 FMAP 2 PLAN 10 SIZE 0.04 0.08 0.10 ACTA BOND $H WGHT 0.04160 0.08430 L.S. 4 TEMP -153.00 FVAR 1.06121 MOLE 1 C1 1 0.445658 0.251595 0.319745 11.00000 0.01703 0.01529 = 0.01642 0.00382 -0.00210 -0.00171 C2 1 0.239808 0.263296 0.317493 11.00000 0.01462 0.01293 = 0.01758 0.00008 0.00033 0.00108 AFIX 13 H2 2 0.185903 0.158861 0.347235 11.00000 -1.20000 AFIX 0 C3 1 0.179313 0.268602 0.229978 11.00000 0.01450 0.01742 = 0.01560 -0.00052 0.00023 0.00093 AFIX 13 H3 2 0.209635 0.155143 0.204225 11.00000 -1.20000 AFIX 0 C4 1 -0.024028 0.295245 0.231592 11.00000 0.01613 0.01846 = 0.01911 -0.00312 -0.00401 -0.00029 O1A 4 0.528501 0.149351 0.273057 11.00000 0.01378 0.02106 = 0.02242 -0.00597 0.00018 0.00336 O1B 4 0.517863 0.343533 0.371321 11.00000 0.01678 0.01686 = 0.01946 -0.00117 -0.00349 0.00015 O2 4 0.172139 0.413276 0.356576 11.00000 0.01548 0.02097 = 0.01736 -0.00264 0.00233 0.00355 AFIX 147 H2O 2 0.124444 0.385263 0.403120 11.00000 -1.50000 AFIX 0 O3 4 0.266342 0.402320 0.182527 11.00000 0.01661 0.02314 = 0.01853 0.00179 0.00067 0.00306 AFIX 147 H3O 2 0.220980 0.498337 0.195520 11.00000 -1.50000 AFIX 0 O4B 4 -0.113970 0.164969 0.268344 11.00000 0.01484 0.02003 = 0.02866 0.00227 -0.00161 0.00115 AFIX 147 H4 2 -0.224151 0.180056 0.263474 11.00000 -1.50000 AFIX 0 O4A 4 -0.091387 0.423713 0.202205 11.00000 0.01830 0.02417 = 0.04137 0.00829 -0.00848 0.00272 MOLE 2 C22 1 0.596368 -0.254076 0.327448 11.00000 0.02397 0.01947 = 0.01323 0.00182 -0.00027 0.00075 AFIX 23 H22A 2 0.619597 -0.373295 0.308332 11.00000 -1.20000 H22B 2 0.610755 -0.173203 0.279163 11.00000 -1.20000 AFIX 0 C23 1 0.406994 -0.242161 0.365356 11.00000 0.01877 0.01932 = 0.01603 0.00248 -0.00469 0.00167 AFIX 23 H23A 2 0.380504 -0.120914 0.380605 11.00000 -1.20000 H23B 2 0.321466 -0.275934 0.324733 11.00000 -1.20000 AFIX 0 C25 1 0.515854 -0.314343 0.501266 11.00000 0.02103 0.01707 = 0.01487 0.00084 -0.00505 -0.00347 AFIX 23 H25A 2 0.501371 -0.394721 0.549731 11.00000 -1.20000 H25B 2 0.493174 -0.194789 0.520044 11.00000 -1.20000 AFIX 0 C26 1 0.702758 -0.327463 0.463173 11.00000 0.01701 0.01990 = 0.02218 0.00482 -0.00424 -0.00024 AFIX 23 H26A 2 0.788954 -0.296211 0.503957 11.00000 -1.20000 H26B 2 0.727217 -0.448750 0.447398 11.00000 -1.20000 AFIX 0 C27 1 0.915218 -0.219354 0.352733 11.00000 0.01948 0.02367 = 0.04349 -0.00046 0.01093 0.00378 AFIX 137 H27A 2 0.942099 -0.338620 0.336603 11.00000 -1.50000 H27B 2 0.997933 -0.184650 0.393549 11.00000 -1.50000 H27C 2 0.929071 -0.141208 0.304224 11.00000 -1.50000 AFIX 0 N21 3 0.728760 -0.209664 0.388714 11.00000 0.01706 0.01292 = 0.02354 0.00103 -0.00139 0.00090 AFIX 13 H21 2 0.706742 -0.096377 0.404796 11.00000 -1.20000 AFIX 0 N24 3 0.384456 -0.358991 0.440142 11.00000 0.01576 0.01660 = 0.01643 -0.00191 -0.00013 0.00023 AFIX 23 H24A 2 0.269865 -0.348164 0.463552 11.00000 -1.20000 H24B 2 0.401041 -0.472465 0.425307 11.00000 -1.20000 AFIX 0 MOLE 3 C31 1 0.837928 -0.027192 0.090373 11.00000 0.01975 0.02004 = 0.01926 0.00031 -0.00142 -0.00102 C32 1 0.647031 0.027353 0.074509 11.00000 0.01523 0.01556 = 0.01958 0.00483 -0.00053 0.00171 AFIX 13 H32 2 0.579104 0.049487 0.128053 11.00000 -1.20000 AFIX 0 C33 1 0.559642 -0.120525 0.032332 11.00000 0.01640 0.02013 = 0.01307 0.00125 0.00156 0.00501 AFIX 13 H33 2 0.543975 -0.221122 0.072282 11.00000 -1.20000 AFIX 0 C34 1 0.376723 -0.058255 0.009623 11.00000 0.01686 0.01198 = 0.02063 -0.00145 -0.00109 -0.00036 O31A 4 0.961242 0.065855 0.049825 11.00000 0.01183 0.03310 = 0.04060 0.01565 0.00255 0.00201 AFIX 147 H31 2 1.062780 0.025404 0.058958 11.00000 -1.50000 AFIX 0 O31B 4 0.864047 -0.150675 0.136078 11.00000 0.01904 0.02890 = 0.02820 0.01221 -0.00492 -0.00052 O32 4 0.640098 0.177114 0.022178 11.00000 0.01847 0.01593 = 0.02672 0.00564 -0.00292 -0.00046 AFIX 147 H32O 2 0.627657 0.265735 0.050817 11.00000 -1.50000 AFIX 0 O33 4 0.667989 -0.173617 -0.036854 11.00000 0.02386 0.03827 = 0.01496 -0.00120 0.00005 0.02049 AFIX 147 H33O 2 0.629409 -0.128420 -0.079832 11.00000 -1.50000 AFIX 0 O34A 4 0.270598 -0.025868 0.072569 11.00000 0.01581 0.02501 = 0.01843 0.00020 0.00182 0.00251 O34B 4 0.339502 -0.040106 -0.062412 11.00000 0.02319 0.02163 = 0.01559 -0.00175 -0.00577 0.00564 MOLE 4 C42 1 0.159116 0.314745 0.902755 11.00000 0.01749 0.01499 = 0.02493 0.00025 0.00318 0.00201 AFIX 23 H42A 2 0.158236 0.237547 0.952421 11.00000 -1.20000 H42B 2 0.282541 0.316217 0.876868 11.00000 -1.20000 AFIX 0 C43 1 0.033906 0.243102 0.843416 11.00000 0.02222 0.02103 = 0.02158 -0.00358 0.00506 -0.00073 AFIX 23 H43A 2 0.046877 0.310311 0.790670 11.00000 -1.20000 H43B 2 0.066092 0.120876 0.832413 11.00000 -1.20000 AFIX 0 C45 1 -0.203697 0.433950 0.897133 11.00000 0.01645 0.02192 = 0.02684 0.00213 -0.00258 0.00309 AFIX 23 H45A 2 -0.330144 0.439575 0.918953 11.00000 -1.20000 H45B 2 -0.190523 0.508511 0.846608 11.00000 -1.20000 AFIX 0 C46 1 -0.083016 0.498447 0.960092 11.00000 0.01947 0.01743 = 0.02224 -0.00350 0.00010 0.00107 AFIX 23 H46A 2 -0.116788 0.618816 0.974145 11.00000 -1.20000 H46B 2 -0.097982 0.424846 1.010870 11.00000 -1.20000 AFIX 0 C47 1 0.227184 0.553901 0.990939 11.00000 0.02518 0.02993 = 0.02146 0.00061 -0.00740 -0.01196 AFIX 137 H47A 2 0.224202 0.469513 1.037177 11.00000 -1.50000 H47B 2 0.185525 0.666964 1.010586 11.00000 -1.50000 H47C 2 0.350140 0.564672 0.966724 11.00000 -1.50000 AFIX 0 N41 3 0.108083 0.493912 0.927569 11.00000 0.01798 0.01553 = 0.01724 0.00051 -0.00192 -0.00354 AFIX 13 H41 2 0.121670 0.568165 0.881584 11.00000 -1.20000 AFIX 0 N44 3 -0.155782 0.252138 0.877337 11.00000 0.02086 0.01885 = 0.01955 -0.00141 -0.00199 -0.00501 AFIX 23 H44A 2 -0.230577 0.212123 0.839404 11.00000 -1.20000 H44B 2 -0.170324 0.182588 0.924128 11.00000 -1.20000 AFIX 0 MOLE 5 C51 1 0.168087 0.053897 0.561320 11.00000 0.01453 0.01772 = 0.01677 0.00370 -0.00144 0.00427 C52 1 0.182199 0.235845 0.593280 11.00000 0.01888 0.01205 = 0.01614 0.00141 0.00207 -0.00165 AFIX 13 H52 2 0.198763 0.227951 0.653693 11.00000 -1.20000 AFIX 0 C53 1 0.011759 0.339098 0.578888 11.00000 0.01435 0.01490 = 0.01646 -0.00118 0.00220 -0.00019 AFIX 13 H53 2 -0.090941 0.284618 0.612405 11.00000 -1.20000 AFIX 0 C54 1 0.041135 0.522325 0.608805 11.00000 0.01295 0.01401 = 0.02079 -0.00060 -0.00171 0.00246 O51A 4 0.245903 0.006328 0.498257 11.00000 0.04042 0.01885 = 0.02522 -0.00452 0.01047 0.00269 O51B 4 0.060906 -0.044514 0.608845 11.00000 0.03040 0.01233 = 0.02697 -0.00373 0.00696 -0.00423 AFIX 147 H51 2 0.059874 -0.145014 0.590278 11.00000 -1.50000 AFIX 0 O52 4 0.326073 0.329162 0.554068 11.00000 0.01375 0.01640 = 0.02889 0.00503 -0.00010 -0.00031 AFIX 147 H52O 2 0.423082 0.289083 0.569908 11.00000 -1.50000 AFIX 0 O53 4 -0.026775 0.341968 0.494275 11.00000 0.01826 0.01580 = 0.01650 -0.00144 -0.00306 -0.00357 AFIX 147 H53O 2 -0.091122 0.256368 0.485235 11.00000 -1.50000 AFIX 0 O54A 4 0.065475 0.646100 0.556173 11.00000 0.01925 0.01279 = 0.02253 0.00048 -0.00061 -0.00036 O54B 4 0.042453 0.532671 0.684295 11.00000 0.04070 0.01939 = 0.01977 -0.00393 -0.00184 -0.00159 MOLE 6 C61 1 0.629208 0.121580 0.690774 11.00000 0.00775 0.01744 = 0.01883 0.00213 -0.00054 0.00016 C62 1 0.656560 -0.064917 0.721834 11.00000 0.01621 0.01498 = 0.01207 -0.00165 -0.00013 0.00115 AFIX 13 H62 2 0.743520 -0.125255 0.683103 11.00000 -1.20000 AFIX 0 C63 1 0.474395 -0.156915 0.724449 11.00000 0.01566 0.01408 = 0.01406 -0.00104 -0.00344 0.00222 AFIX 13 H63 2 0.431640 -0.151982 0.667510 11.00000 -1.20000 AFIX 0 C64 1 0.492670 -0.347172 0.750266 11.00000 0.01436 0.01424 = 0.01752 -0.00154 -0.00451 -0.00096 O61A 4 0.584517 0.137692 0.618148 11.00000 0.02061 0.02080 = 0.01663 0.00290 -0.00232 0.00270 O61B 4 0.653400 0.243997 0.737982 11.00000 0.02630 0.01173 = 0.02149 0.00089 -0.00299 -0.00084 O62 4 0.721530 -0.069344 0.801784 11.00000 0.01487 0.01646 = 0.01657 0.00146 -0.00326 0.00347 AFIX 147 H62O 2 0.811147 -0.135274 0.802670 11.00000 -1.50000 AFIX 0 O63 4 0.346727 -0.070011 0.776222 11.00000 0.01363 0.01862 = 0.01533 -0.00248 -0.00010 0.00120 AFIX 147 H63O 2 0.383580 -0.065952 0.823762 11.00000 -1.50000 AFIX 0 O64A 4 0.421645 -0.410700 0.812669 11.00000 0.02296 0.01978 = 0.02069 0.00350 0.00223 0.00045 O64B 4 0.596081 -0.431963 0.696204 11.00000 0.02787 0.01222 = 0.02213 -0.00036 0.00496 0.00350 AFIX 147 H64 2 0.600095 -0.537332 0.710692 11.00000 -1.50000 AFIX 0 MOLE 7 O1W 4 0.710308 0.113536 0.459177 11.00000 0.02006 0.01691 = 0.01830 -0.00001 -0.00363 0.00163 H1W 2 0.651231 0.188720 0.432704 11.00000 0.03132 H2W 2 0.662550 0.109979 0.507377 11.00000 0.04067 MOLE 8 O2W 4 0.030523 0.752669 0.802154 11.00000 0.01430 0.01761 = 0.01913 -0.00237 0.00007 -0.00169 H21W 2 0.029698 0.688814 0.761005 11.00000 0.07017 H22W 2 0.127791 0.812124 0.793402 11.00000 0.02833 MOLE 9 O3W 4 0.599651 0.456190 0.112538 11.00000 0.01700 0.02434 = 0.02620 0.00201 0.00095 -0.00099 H31W 2 0.506285 0.436222 0.141637 11.00000 0.04022 H32W 2 0.686722 0.463854 0.141721 11.00000 0.05458 MOLE 10 O4W 4 0.182075 0.739252 0.199306 11.00000 0.01815 0.02595 = 0.02319 0.00711 -0.00187 0.00023 H41W 2 0.074510 0.754426 0.189842 11.00000 0.07059 H42W 2 0.245184 0.810567 0.170638 11.00000 0.03977 HKLF 4 Covalent radii and connectivity table for 04skc0005p1 in P1 C 0.770 H 0.320 N 0.700 O 0.660 C1 - O1A O1B C2 C2 - O2 C3 C1 C3 - O3 C2 C4 C4 - O4A O4B C3 O1A - C1 O1B - C1 O2 - C2 O3 - C3 O4B - C4 O4A - C4 C22 - N21 C23 C23 - N24 C22 C25 - N24 C26 C26 - N21 C25 C27 - N21 N21 - C27 C26 C22 N24 - C25 C23 C31 - O31B O31A C32 C32 - O32 C33 C31 C33 - O33 C34 C32 C34 - O34B O34A C33 O31A - C31 O31B - C31 O32 - C32 O33 - C33 O34A - C34 O34B - C34 C42 - N41 C43 C43 - N44 C42 C45 - N44 C46 C46 - N41 C45 C47 - N41 N41 - C47 C42 C46 N44 - C45 C43 C51 - O51A O51B C52 C52 - O52 C51 C53 C53 - O53 C52 C54 C54 - O54B O54A C53 O51A - C51 O51B - C51 O52 - C52 O53 - C53 O54A - C54 O54B - C54 C61 - O61A O61B C62 C62 - O62 C61 C63 C63 - O63 C64 C62 C64 - O64A O64B C63 O61A - C61 O61B - C61 O62 - C62 O63 - C63 O64A - C64 O64B - C64 O1W - no bonds found O2W - no bonds found O3W - no bonds found O4W - no bonds found Operators for generating equivalent atoms: $1 x-1, y, z $2 x-1, y, z+1 $3 x, y+1, z $4 x, y-1, z $5 x+1, y, z $6 x, y, z-1 $7 x+1, y-1, z $8 x, y, z+1 $9 x-1, y+1, z Floating origin restraints generated 20420 Reflections read, of which 72 rejected -9 =< h =< 9, -10 =< k =< 10, -21 =< l =< 21, Max. 2-theta = 54.95 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 5 5 6 264.15 11.22 6 58.83 3 -3 13 32.16 4.62 6 29.47 2 Inconsistent equivalents 4268 Unique reflections, of which 0 suppressed R(int) = 0.0500 R(sigma) = 0.0492 Friedel opposites merged Maximum memory for data reduction = 6253 / 42325 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 = 7854 / 767816 wR2 = 0.0800 before cycle 1 for 4268 data and 569 / 569 parameters Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 4. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.010 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.038 for 15 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0416 * P )^2 + 0.08 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.06119 0.00144 -0.013 OSF Mean shift/esd = 0.007 Maximum = 0.028 for y C32 Max. shift = 0.001 A for H4 Max. dU = 0.000 for H21W Least-squares cycle 2 Maximum vector length = 511 Memory required = 7854 / 767816 wR2 = 0.0800 before cycle 2 for 4268 data and 569 / 569 parameters Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 4. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.010 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.038 for 15 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0416 * P )^2 + 0.08 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.06118 0.00144 -0.010 OSF Mean shift/esd = 0.002 Maximum = -0.013 for U11 H21W Max. shift = 0.000 A for H4 Max. dU = 0.000 for H21W Least-squares cycle 3 Maximum vector length = 511 Memory required = 7854 / 767816 wR2 = 0.0800 before cycle 3 for 4268 data and 569 / 569 parameters Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 4. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.010 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.039 for 15 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0416 * P )^2 + 0.08 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.06117 0.00144 -0.002 OSF Mean shift/esd = 0.000 Maximum = -0.005 for U11 H21W Max. shift = 0.000 A for H4 Max. dU = 0.000 for H21W Least-squares cycle 4 Maximum vector length = 511 Memory required = 7854 / 767816 wR2 = 0.0800 before cycle 4 for 4268 data and 569 / 569 parameters Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 4. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.010 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.039 for 15 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0416 * P )^2 + 0.08 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.06117 0.00144 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.002 for U11 H21W Max. shift = 0.000 A for H4 Max. dU = 0.000 for H21W Largest correlation matrix elements -0.704 z H21W / y H21W -0.600 z H32W / x H32W 0.520 x H42W / x H41W 0.610 x H32W / x H31W -0.586 y H22W / x H22W Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2 0.1859 0.1589 0.3472 13 1.000 0.000 C2 O2 C3 C1 H3 0.2096 0.1551 0.2042 13 1.000 0.000 C3 O3 C2 C4 H2O 0.1244 0.3853 0.4031 147 0.840 0.000 O2 C2 H2O H3O 0.2209 0.4983 0.1955 147 0.840 0.000 O3 C3 H3O H4 -0.2242 0.1802 0.2635 147 0.840 0.000 O4B C4 H4 H22A 0.6196 -0.3733 0.3083 23 0.990 0.000 C22 N21 C23 H22B 0.6108 -0.1732 0.2792 23 0.990 0.000 C22 N21 C23 H23A 0.3805 -0.1209 0.3806 23 0.990 0.000 C23 N24 C22 H23B 0.3215 -0.2759 0.3247 23 0.990 0.000 C23 N24 C22 H25A 0.5014 -0.3947 0.5497 23 0.990 0.000 C25 N24 C26 H25B 0.4932 -0.1948 0.5200 23 0.990 0.000 C25 N24 C26 H26A 0.7889 -0.2962 0.5040 23 0.990 0.000 C26 N21 C25 H26B 0.7272 -0.4488 0.4474 23 0.990 0.000 C26 N21 C25 H27A 0.9421 -0.3386 0.3366 137 0.980 0.000 C27 N21 H27A H27B 0.9979 -0.1846 0.3935 137 0.980 0.000 C27 N21 H27A H27C 0.9291 -0.1412 0.3042 137 0.980 0.000 C27 N21 H27A H21 0.7067 -0.0964 0.4048 13 0.930 0.000 N21 C27 C26 C22 H24A 0.2699 -0.3482 0.4636 23 0.920 0.000 N24 C25 C23 H24B 0.4010 -0.4725 0.4253 23 0.920 0.000 N24 C25 C23 H32 0.5791 0.0495 0.1281 13 1.000 0.000 C32 O32 C33 C31 H33 0.5440 -0.2211 0.0723 13 1.000 0.000 C33 O33 C34 C32 H31 1.0628 0.0253 0.0589 147 0.840 0.000 O31A C31 H31 H32O 0.6276 0.2657 0.0508 147 0.840 0.000 O32 C32 H32O H33O 0.6294 -0.1285 -0.0798 147 0.840 0.000 O33 C33 H33O H42A 0.1582 0.2375 0.9524 23 0.990 0.000 C42 N41 C43 H42B 0.2825 0.3162 0.8769 23 0.990 0.000 C42 N41 C43 H43A 0.0469 0.3103 0.7907 23 0.990 0.000 C43 N44 C42 H43B 0.0661 0.1209 0.8324 23 0.990 0.000 C43 N44 C42 H45A -0.3301 0.4396 0.9189 23 0.990 0.000 C45 N44 C46 H45B -0.1905 0.5085 0.8466 23 0.990 0.000 C45 N44 C46 H46A -0.1168 0.6188 0.9742 23 0.990 0.000 C46 N41 C45 H46B -0.0980 0.4248 1.0109 23 0.990 0.000 C46 N41 C45 H47A 0.2242 0.4695 1.0372 137 0.980 0.000 C47 N41 H47A H47B 0.1855 0.6669 1.0106 137 0.980 0.000 C47 N41 H47A H47C 0.3501 0.5647 0.9667 137 0.980 0.000 C47 N41 H47A H41 0.1217 0.5682 0.8816 13 0.930 0.000 N41 C47 C42 C46 H44A -0.2306 0.2121 0.8394 23 0.920 0.000 N44 C45 C43 H44B -0.1703 0.1826 0.9241 23 0.920 0.000 N44 C45 C43 H52 0.1988 0.2280 0.6537 13 1.000 0.000 C52 O52 C51 C53 H53 -0.0909 0.2846 0.6124 13 1.000 0.000 C53 O53 C52 C54 H51 0.0599 -0.1450 0.5903 147 0.840 0.000 O51B C51 H51 H52O 0.4231 0.2891 0.5699 147 0.840 0.000 O52 C52 H52O H53O -0.0911 0.2564 0.4852 147 0.840 0.000 O53 C53 H53O H62 0.7435 -0.1253 0.6831 13 1.000 0.000 C62 O62 C61 C63 H63 0.4316 -0.1520 0.6675 13 1.000 0.000 C63 O63 C64 C62 H62O 0.8112 -0.1352 0.8027 147 0.840 0.000 O62 C62 H62O H63O 0.3836 -0.0660 0.8238 147 0.840 0.000 O63 C63 H63O H64 0.6001 -0.5373 0.7107 147 0.840 0.000 O64B C64 H64 04skc0005p1 in P1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.44566 0.25160 0.31975 1.00000 0.01702 0.01529 0.01644 0.00380 -0.00210 -0.00173 0.01628 0.00455 0.00037 0.00035 0.00017 0.00000 0.00142 0.00142 0.00141 0.00116 0.00119 0.00121 0.00060 C2 0.23981 0.26330 0.31750 1.00000 0.01460 0.01294 0.01758 0.00011 0.00030 0.00108 0.01511 0.00470 0.00037 0.00036 0.00017 0.00000 0.00138 0.00129 0.00142 0.00106 0.00113 0.00109 0.00057 H2 0.18590 0.15886 0.34724 1.00000 0.01813 0.00000 0.00000 C3 0.17932 0.26860 0.22997 1.00000 0.01448 0.01741 0.01563 -0.00053 0.00025 0.00095 0.01589 0.00462 0.00037 0.00036 0.00017 0.00000 0.00140 0.00145 0.00145 0.00113 0.00114 0.00115 0.00059 H3 0.20964 0.15514 0.20422 1.00000 0.01907 0.00000 0.00000 C4 -0.02403 0.29524 0.23159 1.00000 0.01613 0.01845 0.01914 -0.00312 -0.00402 -0.00028 0.01773 0.00457 0.00038 0.00036 0.00018 0.00000 0.00144 0.00152 0.00150 0.00120 0.00119 0.00123 0.00062 O1A 0.52850 0.14935 0.27305 1.00000 0.01379 0.02105 0.02242 -0.00596 0.00017 0.00335 0.01904 0.00321 0.00026 0.00025 0.00012 0.00000 0.00095 0.00104 0.00110 0.00085 0.00084 0.00084 0.00044 O1B 0.51786 0.34353 0.37132 1.00000 0.01679 0.01684 0.01946 -0.00117 -0.00348 0.00016 0.01758 0.00315 0.00026 0.00024 0.00012 0.00000 0.00098 0.00100 0.00104 0.00081 0.00082 0.00080 0.00042 O2 0.17215 0.41327 0.35658 1.00000 0.01547 0.02096 0.01736 -0.00264 0.00232 0.00356 0.01804 0.00324 0.00026 0.00025 0.00012 0.00000 0.00102 0.00103 0.00106 0.00080 0.00082 0.00084 0.00043 H2O 0.12439 0.38525 0.40311 1.00000 0.02706 0.00000 0.00000 O3 0.26634 0.40232 0.18253 1.00000 0.01658 0.02317 0.01853 0.00180 0.00067 0.00306 0.01956 0.00345 0.00027 0.00027 0.00012 0.00000 0.00103 0.00104 0.00106 0.00084 0.00082 0.00086 0.00044 H3O 0.22094 0.49833 0.19550 1.00000 0.02934 0.00000 0.00000 O4B -0.11397 0.16497 0.26834 1.00000 0.01486 0.02001 0.02867 0.00228 -0.00160 0.00116 0.02123 0.00345 0.00027 0.00026 0.00013 0.00000 0.00101 0.00105 0.00117 0.00086 0.00091 0.00086 0.00045 H4 -0.22417 0.18015 0.26355 1.00000 0.03185 0.00000 0.00000 O4A -0.09139 0.42371 0.20220 1.00000 0.01830 0.02418 0.04136 0.00829 -0.00849 0.00271 0.02786 0.00370 0.00029 0.00028 0.00015 0.00000 0.00108 0.00118 0.00136 0.00098 0.00098 0.00093 0.00051 C22 0.59637 -0.25408 0.32745 1.00000 0.02396 0.01946 0.01326 0.00181 -0.00025 0.00078 0.01898 0.00490 0.00040 0.00038 0.00017 0.00000 0.00156 0.00149 0.00142 0.00113 0.00119 0.00126 0.00062 H22A 0.61960 -0.37330 0.30833 1.00000 0.02278 0.00000 0.00000 H22B 0.61076 -0.17321 0.27916 1.00000 0.02278 0.00000 0.00000 C23 0.40699 -0.24216 0.36536 1.00000 0.01877 0.01930 0.01606 0.00248 -0.00468 0.00165 0.01795 0.00496 0.00038 0.00038 0.00017 0.00000 0.00148 0.00143 0.00148 0.00114 0.00117 0.00119 0.00060 H23A 0.38050 -0.12091 0.38061 1.00000 0.02155 0.00000 0.00000 H23B 0.32146 -0.27593 0.32473 1.00000 0.02155 0.00000 0.00000 C25 0.51586 -0.31434 0.50126 1.00000 0.02104 0.01706 0.01483 0.00087 -0.00505 -0.00346 0.01750 0.00452 0.00039 0.00037 0.00018 0.00000 0.00152 0.00142 0.00139 0.00110 0.00117 0.00119 0.00060 H25A 0.50137 -0.39472 0.54973 1.00000 0.02099 0.00000 0.00000 H25B 0.49317 -0.19479 0.52004 1.00000 0.02099 0.00000 0.00000 C26 0.70276 -0.32746 0.46318 1.00000 0.01702 0.01990 0.02219 0.00481 -0.00424 -0.00024 0.01968 0.00497 0.00038 0.00038 0.00018 0.00000 0.00147 0.00148 0.00156 0.00119 0.00124 0.00121 0.00063 H26A 0.78895 -0.29620 0.50396 1.00000 0.02361 0.00000 0.00000 H26B 0.72722 -0.44875 0.44740 1.00000 0.02361 0.00000 0.00000 C27 0.91523 -0.21935 0.35273 1.00000 0.01947 0.02368 0.04346 -0.00046 0.01094 0.00376 0.02944 0.00619 0.00042 0.00043 0.00023 0.00000 0.00162 0.00169 0.00209 0.00147 0.00149 0.00133 0.00076 H27A 0.94211 -0.33862 0.33661 1.00000 0.04417 0.00000 0.00000 H27B 0.99794 -0.18464 0.39355 1.00000 0.04417 0.00000 0.00000 H27C 0.92908 -0.14122 0.30422 1.00000 0.04417 0.00000 0.00000 N21 0.72876 -0.20966 0.38871 1.00000 0.01704 0.01294 0.02353 0.00104 -0.00139 0.00088 0.01787 0.00399 0.00031 0.00030 0.00015 0.00000 0.00121 0.00117 0.00132 0.00098 0.00103 0.00098 0.00052 H21 0.70673 -0.09637 0.40479 1.00000 0.02144 0.00000 0.00000 N24 0.38445 -0.35900 0.44014 1.00000 0.01575 0.01661 0.01641 -0.00190 -0.00014 0.00023 0.01627 0.00380 0.00032 0.00030 0.00014 0.00000 0.00117 0.00120 0.00121 0.00095 0.00096 0.00097 0.00050 H24A 0.26986 -0.34817 0.46355 1.00000 0.01952 0.00000 0.00000 H24B 0.40104 -0.47247 0.42531 1.00000 0.01952 0.00000 0.00000 C31 0.83793 -0.02719 0.09037 1.00000 0.01973 0.02004 0.01928 0.00032 -0.00142 -0.00102 0.01969 0.00488 0.00040 0.00038 0.00018 0.00000 0.00150 0.00149 0.00151 0.00121 0.00123 0.00124 0.00063 C32 0.64702 0.02737 0.07451 1.00000 0.01523 0.01555 0.01957 0.00481 -0.00054 0.00170 0.01692 0.00473 0.00037 0.00035 0.00018 0.00000 0.00143 0.00142 0.00151 0.00113 0.00114 0.00116 0.00060 H32 0.57910 0.04950 0.12805 1.00000 0.02030 0.00000 0.00000 C33 0.55965 -0.12053 0.03233 1.00000 0.01640 0.02009 0.01309 0.00123 0.00157 0.00500 0.01668 0.00477 0.00037 0.00037 0.00017 0.00000 0.00142 0.00148 0.00139 0.00112 0.00113 0.00117 0.00059 H33 0.54399 -0.22112 0.07228 1.00000 0.02001 0.00000 0.00000 C34 0.37672 -0.05826 0.00962 1.00000 0.01683 0.01197 0.02064 -0.00144 -0.00109 -0.00036 0.01646 0.00454 0.00038 0.00034 0.00018 0.00000 0.00142 0.00134 0.00157 0.00114 0.00121 0.00115 0.00060 O31A 0.96125 0.06586 0.04983 1.00000 0.01184 0.03310 0.04058 0.01566 0.00255 0.00200 0.02902 0.00401 0.00027 0.00030 0.00015 0.00000 0.00100 0.00128 0.00137 0.00104 0.00098 0.00094 0.00053 H31 1.06278 0.02535 0.05893 1.00000 0.04353 0.00000 0.00000 O31B 0.86405 -0.15067 0.13608 1.00000 0.01903 0.02889 0.02819 0.01219 -0.00493 -0.00053 0.02548 0.00364 0.00028 0.00027 0.00013 0.00000 0.00109 0.00119 0.00122 0.00097 0.00093 0.00093 0.00049 O32 0.64010 0.17711 0.02218 1.00000 0.01846 0.01594 0.02671 0.00566 -0.00292 -0.00045 0.02043 0.00335 0.00027 0.00025 0.00013 0.00000 0.00103 0.00100 0.00117 0.00083 0.00091 0.00088 0.00045 H32O 0.62757 0.26573 0.05082 1.00000 0.03064 0.00000 0.00000 O33 0.66799 -0.17362 -0.03685 1.00000 0.02385 0.03827 0.01495 -0.00120 0.00002 0.02049 0.02579 0.00383 0.00029 0.00029 0.00013 0.00000 0.00113 0.00127 0.00106 0.00094 0.00090 0.00099 0.00050 H33O 0.62938 -0.12846 -0.07983 1.00000 0.03868 0.00000 0.00000 O34A 0.27060 -0.02587 0.07257 1.00000 0.01579 0.02501 0.01842 0.00020 0.00181 0.00252 0.01989 0.00329 0.00026 0.00026 0.00012 0.00000 0.00102 0.00109 0.00106 0.00084 0.00086 0.00086 0.00044 O34B 0.33950 -0.04010 -0.06241 1.00000 0.02318 0.02162 0.01561 -0.00175 -0.00576 0.00564 0.01993 0.00330 0.00027 0.00025 0.00012 0.00000 0.00108 0.00106 0.00106 0.00082 0.00087 0.00088 0.00044 C42 0.15912 0.31474 0.90275 1.00000 0.01750 0.01500 0.02488 0.00022 0.00318 0.00201 0.01934 0.00482 0.00039 0.00036 0.00019 0.00000 0.00146 0.00140 0.00163 0.00118 0.00125 0.00118 0.00063 H42A 0.15824 0.23754 0.95242 1.00000 0.02321 0.00000 0.00000 H42B 0.28254 0.31621 0.87687 1.00000 0.02321 0.00000 0.00000 C43 0.03391 0.24310 0.84342 1.00000 0.02220 0.02105 0.02158 -0.00357 0.00504 -0.00074 0.02182 0.00495 0.00040 0.00040 0.00019 0.00000 0.00154 0.00153 0.00159 0.00124 0.00128 0.00126 0.00065 H43A 0.04688 0.31030 0.79067 1.00000 0.02619 0.00000 0.00000 H43B 0.06609 0.12087 0.83242 1.00000 0.02619 0.00000 0.00000 C45 -0.20370 0.43395 0.89713 1.00000 0.01645 0.02191 0.02683 0.00211 -0.00257 0.00309 0.02174 0.00495 0.00039 0.00039 0.00019 0.00000 0.00145 0.00156 0.00168 0.00125 0.00128 0.00124 0.00065 H45A -0.33015 0.43958 0.91895 1.00000 0.02609 0.00000 0.00000 H45B -0.19052 0.50852 0.84661 1.00000 0.02609 0.00000 0.00000 C46 -0.08301 0.49844 0.96010 1.00000 0.01946 0.01743 0.02226 -0.00349 0.00008 0.00107 0.01972 0.00489 0.00040 0.00038 0.00019 0.00000 0.00146 0.00144 0.00157 0.00117 0.00122 0.00120 0.00062 H46A -0.11679 0.61881 0.97415 1.00000 0.02366 0.00000 0.00000 H46B -0.09797 0.42483 1.01087 1.00000 0.02366 0.00000 0.00000 C47 0.22719 0.55389 0.99094 1.00000 0.02513 0.02993 0.02147 0.00062 -0.00741 -0.01197 0.02525 0.00484 0.00042 0.00042 0.00019 0.00000 0.00167 0.00174 0.00161 0.00132 0.00134 0.00142 0.00071 H47A 0.22424 0.46949 1.03717 1.00000 0.03788 0.00000 0.00000 H47B 0.18553 0.66695 1.01060 1.00000 0.03788 0.00000 0.00000 H47C 0.35014 0.56469 0.96672 1.00000 0.03788 0.00000 0.00000 N41 0.10808 0.49391 0.92757 1.00000 0.01799 0.01553 0.01725 0.00052 -0.00191 -0.00354 0.01690 0.00377 0.00031 0.00029 0.00015 0.00000 0.00121 0.00121 0.00126 0.00095 0.00099 0.00100 0.00051 H41 0.12167 0.56817 0.88158 1.00000 0.02028 0.00000 0.00000 N44 -0.15578 0.25214 0.87734 1.00000 0.02085 0.01884 0.01956 -0.00141 -0.00197 -0.00503 0.01969 0.00385 0.00033 0.00031 0.00015 0.00000 0.00128 0.00125 0.00127 0.00100 0.00104 0.00105 0.00053 H44A -0.23057 0.21212 0.83940 1.00000 0.02363 0.00000 0.00000 H44B -0.17033 0.18259 0.92413 1.00000 0.02363 0.00000 0.00000 C51 0.16808 0.05389 0.56132 1.00000 0.01455 0.01770 0.01680 0.00370 -0.00146 0.00428 0.01642 0.00477 0.00037 0.00036 0.00018 0.00000 0.00139 0.00145 0.00145 0.00116 0.00117 0.00116 0.00059 C52 0.18220 0.23585 0.59328 1.00000 0.01888 0.01202 0.01615 0.00142 0.00207 -0.00163 0.01585 0.00457 0.00037 0.00034 0.00017 0.00000 0.00150 0.00131 0.00142 0.00110 0.00118 0.00118 0.00060 H52 0.19877 0.22796 0.65369 1.00000 0.01902 0.00000 0.00000 C53 0.01176 0.33910 0.57889 1.00000 0.01434 0.01489 0.01646 -0.00119 0.00222 -0.00020 0.01535 0.00449 0.00037 0.00035 0.00017 0.00000 0.00135 0.00137 0.00145 0.00111 0.00116 0.00113 0.00058 H53 -0.09094 0.28462 0.61241 1.00000 0.01842 0.00000 0.00000 C54 0.04114 0.52232 0.60881 1.00000 0.01295 0.01399 0.02077 -0.00061 -0.00173 0.00246 0.01588 0.00471 0.00037 0.00036 0.00018 0.00000 0.00134 0.00133 0.00158 0.00113 0.00115 0.00110 0.00058 O51A 0.24590 0.00633 0.49825 1.00000 0.04043 0.01885 0.02521 -0.00452 0.01048 0.00270 0.02863 0.00380 0.00032 0.00027 0.00014 0.00000 0.00135 0.00108 0.00118 0.00089 0.00103 0.00099 0.00052 O51B 0.06091 -0.04452 0.60885 1.00000 0.03038 0.01233 0.02696 -0.00372 0.00695 -0.00423 0.02353 0.00345 0.00029 0.00025 0.00013 0.00000 0.00119 0.00099 0.00118 0.00085 0.00094 0.00093 0.00048 H51 0.05995 -0.14504 0.59031 1.00000 0.03529 0.00000 0.00000 O52 0.32607 0.32916 0.55407 1.00000 0.01375 0.01640 0.02888 0.00501 -0.00010 -0.00031 0.01984 0.00333 0.00025 0.00025 0.00013 0.00000 0.00098 0.00101 0.00119 0.00083 0.00089 0.00083 0.00044 H52O 0.42308 0.28906 0.56990 1.00000 0.02976 0.00000 0.00000 O53 -0.02678 0.34197 0.49428 1.00000 0.01825 0.01581 0.01649 -0.00143 -0.00307 -0.00357 0.01674 0.00308 0.00026 0.00024 0.00012 0.00000 0.00103 0.00096 0.00101 0.00078 0.00081 0.00082 0.00042 H53O -0.09110 0.25635 0.48523 1.00000 0.02511 0.00000 0.00000 O54A 0.06548 0.64610 0.55617 1.00000 0.01926 0.01280 0.02251 0.00047 -0.00062 -0.00036 0.01824 0.00322 0.00026 0.00024 0.00012 0.00000 0.00102 0.00093 0.00108 0.00080 0.00086 0.00081 0.00043 O54B 0.04246 0.53267 0.68430 1.00000 0.04069 0.01937 0.01979 -0.00393 -0.00185 -0.00162 0.02655 0.00356 0.00031 0.00027 0.00013 0.00000 0.00135 0.00109 0.00117 0.00087 0.00097 0.00098 0.00050 C61 0.62921 0.12159 0.69077 1.00000 0.00778 0.01739 0.01884 0.00214 -0.00054 0.00015 0.01474 0.00461 0.00035 0.00036 0.00017 0.00000 0.00125 0.00138 0.00150 0.00113 0.00110 0.00107 0.00057 C62 0.65657 -0.06493 0.72184 1.00000 0.01620 0.01495 0.01207 -0.00164 -0.00011 0.00116 0.01442 0.00449 0.00037 0.00035 0.00017 0.00000 0.00138 0.00136 0.00135 0.00106 0.00111 0.00111 0.00056 H62 0.74353 -0.12527 0.68311 1.00000 0.01730 0.00000 0.00000 C63 0.47438 -0.15691 0.72445 1.00000 0.01567 0.01407 0.01404 -0.00103 -0.00343 0.00222 0.01448 0.00450 0.00036 0.00035 0.00017 0.00000 0.00139 0.00134 0.00137 0.00106 0.00109 0.00111 0.00056 H63 0.43163 -0.15198 0.66751 1.00000 0.01738 0.00000 0.00000 C64 0.49267 -0.34717 0.75027 1.00000 0.01436 0.01425 0.01751 -0.00154 -0.00448 -0.00097 0.01520 0.00432 0.00036 0.00035 0.00017 0.00000 0.00140 0.00132 0.00145 0.00114 0.00116 0.00114 0.00058 O61A 0.58452 0.13769 0.61815 1.00000 0.02060 0.02078 0.01664 0.00290 -0.00233 0.00269 0.01937 0.00322 0.00026 0.00025 0.00012 0.00000 0.00106 0.00104 0.00107 0.00081 0.00084 0.00086 0.00044 O61B 0.65340 0.24400 0.73798 1.00000 0.02629 0.01173 0.02149 0.00089 -0.00299 -0.00083 0.01980 0.00325 0.00027 0.00024 0.00012 0.00000 0.00112 0.00095 0.00111 0.00082 0.00090 0.00086 0.00045 O62 0.72153 -0.06934 0.80178 1.00000 0.01484 0.01645 0.01658 0.00146 -0.00326 0.00345 0.01591 0.00314 0.00026 0.00025 0.00012 0.00000 0.00097 0.00100 0.00101 0.00076 0.00079 0.00079 0.00041 H62O 0.81121 -0.13520 0.80266 1.00000 0.02386 0.00000 0.00000 O63 0.34672 -0.07001 0.77622 1.00000 0.01364 0.01862 0.01532 -0.00247 -0.00012 0.00121 0.01586 0.00310 0.00024 0.00024 0.00012 0.00000 0.00095 0.00101 0.00100 0.00080 0.00079 0.00081 0.00041 H63O 0.38358 -0.06596 0.82376 1.00000 0.02379 0.00000 0.00000 O64A 0.42164 -0.41070 0.81267 1.00000 0.02295 0.01978 0.02069 0.00350 0.00223 0.00045 0.02138 0.00347 0.00028 0.00026 0.00013 0.00000 0.00111 0.00104 0.00107 0.00084 0.00089 0.00087 0.00045 O64B 0.59608 -0.43197 0.69620 1.00000 0.02784 0.01223 0.02212 -0.00036 0.00495 0.00349 0.02102 0.00341 0.00028 0.00024 0.00012 0.00000 0.00114 0.00098 0.00113 0.00082 0.00092 0.00089 0.00045 H64 0.60009 -0.53734 0.71069 1.00000 0.03153 0.00000 0.00000 O1W 0.71031 0.11353 0.45918 1.00000 0.02005 0.01690 0.01831 -0.00001 -0.00363 0.00162 0.01833 0.00334 0.00027 0.00026 0.00013 0.00000 0.00107 0.00103 0.00114 0.00085 0.00093 0.00087 0.00044 H1W 0.65125 0.18872 0.43273 1.00000 0.03126 0.05805 0.00431 0.00380 0.00170 0.00000 0.01012 H2W 0.66259 0.10998 0.50739 1.00000 0.04067 0.06290 0.00464 0.00481 0.00125 0.00000 0.01182 O2W 0.03053 0.75267 0.80215 1.00000 0.01430 0.01761 0.01911 -0.00238 0.00008 -0.00168 0.01702 0.00329 0.00025 0.00026 0.00012 0.00000 0.00104 0.00103 0.00111 0.00086 0.00084 0.00085 0.00043 H21W 0.02976 0.68880 0.76101 1.00000 0.06955 0.04168 0.00586 0.00510 0.00207 0.00000 0.01572 H22W 0.12778 0.81213 0.79343 1.00000 0.02840 0.04117 0.00350 0.00410 0.00204 0.00000 0.00931 O3W 0.59965 0.45619 0.11254 1.00000 0.01700 0.02434 0.02620 0.00199 0.00095 -0.00099 0.02266 0.00373 0.00030 0.00028 0.00013 0.00000 0.00113 0.00115 0.00120 0.00091 0.00103 0.00094 0.00047 H31W 0.50627 0.43622 0.14163 1.00000 0.04016 0.05916 0.00309 0.00530 0.00201 0.00000 0.01148 H32W 0.68667 0.46380 0.14176 1.00000 0.05460 0.04860 0.00348 0.00583 0.00218 0.00000 0.01383 O4W 0.18208 0.73926 0.19930 1.00000 0.01813 0.02596 0.02318 0.00710 -0.00189 0.00024 0.02255 0.00372 0.00029 0.00028 0.00013 0.00000 0.00113 0.00120 0.00119 0.00092 0.00094 0.00096 0.00047 H41W 0.07453 0.75444 0.18982 1.00000 0.07042 0.07074 0.00264 0.00607 0.00289 0.00000 0.01593 H42W 0.24521 0.81051 0.17062 1.00000 0.03991 0.06023 0.00401 0.00428 0.00215 0.00000 0.01125 Final Structure Factor Calculation for 04skc0005p1 in P1 Total number of l.s. parameters = 569 Maximum vector length = 511 Memory required = 7287 / 25046 wR2 = 0.0800 before cycle 5 for 4268 data and 2 / 569 parameters Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 8. 4. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.010 0.011 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.040; Restrained GooF = 1.039 for 15 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0416 * P )^2 + 0.08 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0377 for 3622 Fo > 4sig(Fo) and 0.0511 for all 4268 data wR2 = 0.0800, GooF = S = 1.040, Restrained GooF = 1.039 for all data Absolute structure cannot be determined reliably Occupancy sum of asymmetric unit = 58.00 for non-hydrogen and 56.00 for hydrogen atoms Principal mean square atomic displacements U 0.0210 0.0162 0.0117 C1 0.0184 0.0146 0.0124 C2 0.0178 0.0163 0.0136 C3 0.0219 0.0178 0.0135 C4 0.0270 0.0186 0.0115 O1A 0.0208 0.0167 0.0152 O1B 0.0228 0.0200 0.0113 O2 0.0259 0.0176 0.0152 O3 0.0297 0.0195 0.0145 O4B 0.0462 0.0242 0.0131 O4A 0.0244 0.0200 0.0126 C22 0.0213 0.0207 0.0118 C23 0.0245 0.0154 0.0126 C25 0.0272 0.0178 0.0141 C26 0.0503 0.0247 0.0134 C27 0.0238 0.0172 0.0125 N21 0.0180 0.0162 0.0146 N24 0.0212 0.0193 0.0186 C31 0.0238 0.0154 0.0115 C32 0.0246 0.0137 0.0117 C33 0.0207 0.0169 0.0118 C34 0.0554 0.0202 0.0115 O31A 0.0421 0.0199 0.0144 O31B 0.0299 0.0182 0.0132 O32 0.0530 0.0152 0.0091 O33 0.0261 0.0197 0.0138 O34A 0.0291 0.0178 0.0129 O34B 0.0276 0.0168 0.0136 C42 0.0295 0.0207 0.0153 C43 0.0282 0.0225 0.0145 C45 0.0238 0.0200 0.0154 C46 0.0407 0.0223 0.0128 C47 0.0208 0.0168 0.0130 N41 0.0249 0.0198 0.0143 N44 0.0230 0.0162 0.0101 C51 0.0212 0.0157 0.0106 C52 0.0191 0.0148 0.0122 C53 0.0208 0.0160 0.0109 C54 0.0484 0.0234 0.0141 O51A 0.0391 0.0203 0.0112 O51B 0.0314 0.0147 0.0134 O52 0.0210 0.0171 0.0121 O53 0.0228 0.0192 0.0127 O54A 0.0408 0.0228 0.0160 O54B 0.0210 0.0154 0.0078 C61 0.0169 0.0150 0.0114 C62 0.0184 0.0134 0.0117 C63 0.0196 0.0149 0.0111 C64 0.0241 0.0202 0.0138 O61A 0.0267 0.0211 0.0116 O61B 0.0193 0.0180 0.0105 O62 0.0196 0.0153 0.0127 O63 0.0273 0.0211 0.0158 O64A 0.0331 0.0186 0.0113 O64B 0.0218 0.0180 0.0152 O1W 0.0209 0.0165 0.0136 O2W 0.0285 0.0232 0.0163 O3W 0.0327 0.0184 0.0165 O4W Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.032 0.047 0.061 0.074 0.090 0.107 0.128 0.160 0.221 1.000 Number in group 451. 429. 420. 419. 442. 408. 420. 422. 428. 429. GooF 0.992 0.992 1.105 1.073 1.014 1.074 1.047 0.985 0.985 1.130 K 1.399 1.066 1.052 0.991 0.991 0.993 0.999 1.008 1.018 0.989 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.97 1.05 1.15 1.31 1.66 inf Number in group 430. 431. 428. 425. 426. 427. 418. 427. 427. 429. GooF 1.007 1.013 0.986 1.044 1.027 1.079 1.011 0.868 1.035 1.285 K 1.072 1.024 1.054 1.008 0.990 1.006 1.005 1.013 1.028 0.975 R1 0.159 0.113 0.104 0.083 0.060 0.046 0.029 0.022 0.022 0.023 Recommended weighting scheme: WGHT 0.0416 0.0861 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) -5 1 4 41.30 25.01 3.95 0.051 1.35 -1 0 4 41.11 54.57 3.81 0.075 3.48 -2 7 10 82.39 130.26 3.76 0.115 0.89 9 -2 2 67.06 26.55 3.75 0.052 0.81 -2 -4 11 3.73 14.05 3.70 0.038 1.09 -6 5 4 26.62 44.57 3.58 0.068 0.93 -1 1 0 2814.20 3329.89 3.55 0.584 5.35 1 1 10 16.61 25.00 3.43 0.051 1.58 4 -2 1 349.02 295.23 3.43 0.174 1.68 -2 -9 2 137.04 84.03 3.39 0.093 0.83 1 -8 12 1.63 38.47 3.35 0.063 0.77 -5 3 10 24.21 42.93 3.19 0.066 0.99 -5 4 1 65.83 44.79 3.14 0.068 1.17 5 -6 1 27.36 49.96 3.10 0.072 0.97 2 3 8 198.28 169.40 3.10 0.132 1.51 2 -1 2 183.81 157.21 3.09 0.127 3.15 -3 0 14 120.32 90.93 3.07 0.096 1.03 0 1 2 244.72 282.31 3.07 0.170 5.67 0 2 2 3542.23 4040.27 3.06 0.643 3.52 2 -1 6 249.96 215.47 3.05 0.148 2.16 -1 6 8 8.70 17.00 3.02 0.042 1.08 7 1 6 73.72 95.86 3.02 0.099 1.01 0 -1 3 2490.64 2834.44 2.93 0.539 4.37 -9 0 3 78.55 51.95 2.93 0.073 0.81 -1 0 3 8597.37 9773.42 2.91 1.000 4.26 5 -2 15 193.70 141.31 2.91 0.120 0.88 -2 2 3 1185.10 1046.24 2.87 0.327 2.38 5 -4 15 126.59 86.52 2.84 0.094 0.81 -3 8 7 48.19 87.87 2.84 0.095 0.84 -6 -3 4 -0.46 6.13 2.83 0.025 1.06 1 -1 2 646.41 733.85 2.83 0.274 4.52 4 -7 2 3.38 16.14 2.82 0.041 0.94 -4 6 2 18.20 34.46 2.77 0.059 1.05 -6 6 4 271.54 208.29 2.77 0.146 0.87 1 -2 7 284.85 249.97 2.72 0.160 1.92 -2 4 15 94.45 143.01 2.70 0.121 0.91 3 0 10 45.35 56.29 2.70 0.076 1.40 -2 2 10 29.21 21.62 2.70 0.047 1.37 2 2 14 63.91 80.42 2.66 0.091 1.09 1 -2 2 1172.69 1322.35 2.66 0.368 3.16 1 0 3 5684.44 6387.08 2.66 0.808 4.52 0 -2 8 580.30 515.69 2.66 0.230 1.78 8 0 0 6.22 17.10 2.64 0.042 0.93 -2 5 0 138.80 116.42 2.63 0.109 1.42 1 -7 3 789.66 691.81 2.61 0.266 1.06 7 -5 8 202.66 150.46 2.60 0.124 0.81 2 1 11 88.80 73.92 2.60 0.087 1.39 -2 4 13 45.22 60.63 2.60 0.079 1.01 2 0 14 190.23 220.42 2.60 0.150 1.13 0 1 3 6232.92 6972.70 2.59 0.845 4.49 Bond lengths and angles C1 - Distance Angles O1A 1.2470 (0.0035) O1B 1.2630 (0.0034) 124.48 (0.26) C2 1.5443 (0.0039) 118.53 (0.24) 116.95 (0.24) C1 - O1A O1B C2 - Distance Angles O2 1.4125 (0.0034) C3 1.5227 (0.0039) 107.71 (0.22) C1 1.5443 (0.0039) 111.29 (0.22) 112.20 (0.22) H2 1.0000 108.52 108.52 108.52 C2 - O2 C3 C1 C3 - Distance Angles O3 1.4063 (0.0033) C2 1.5227 (0.0039) 111.01 (0.22) C4 1.5322 (0.0039) 109.85 (0.23) 109.70 (0.23) H3 1.0000 108.74 108.74 108.74 C3 - O3 C2 C4 C4 - Distance Angles O4A 1.2093 (0.0036) O4B 1.3182 (0.0035) 124.81 (0.27) C3 1.5322 (0.0039) 122.43 (0.26) 112.76 (0.24) C4 - O4A O4B O1A - Distance Angles C1 1.2470 (0.0035) O1A - O1B - Distance Angles C1 1.2630 (0.0034) O1B - O2 - Distance Angles C2 1.4125 (0.0034) H2O 0.8400 109.47 O2 - C2 O3 - Distance Angles C3 1.4063 (0.0033) H3O 0.8400 109.47 O3 - C3 O4B - Distance Angles C4 1.3182 (0.0035) H4 0.8400 109.47 O4B - C4 O4A - Distance Angles C4 1.2093 (0.0036) O4A - C22 - Distance Angles N21 1.4973 (0.0039) C23 1.5121 (0.0041) 110.62 (0.23) H22A 0.9900 109.52 109.52 H22B 0.9900 109.52 109.52 108.08 C22 - N21 C23 H22A C23 - Distance Angles N24 1.4950 (0.0036) C22 1.5121 (0.0041) 110.30 (0.23) H23A 0.9900 109.60 109.60 H23B 0.9900 109.60 109.60 108.13 C23 - N24 C22 H23A C25 - Distance Angles N24 1.4909 (0.0037) C26 1.4969 (0.0041) 109.97 (0.23) H25A 0.9900 109.67 109.67 H25B 0.9900 109.67 109.67 108.17 C25 - N24 C26 H25A C26 - Distance Angles N21 1.4970 (0.0036) C25 1.4969 (0.0041) 111.17 (0.23) H26A 0.9900 109.40 109.40 H26B 0.9900 109.40 109.40 108.01 C26 - N21 C25 H26A C27 - Distance Angles N21 1.4803 (0.0038) H27A 0.9800 109.47 H27B 0.9800 109.47 109.47 H27C 0.9800 109.47 109.47 109.47 C27 - N21 H27A H27B N21 - Distance Angles C27 1.4803 (0.0038) C26 1.4970 (0.0036) 110.93 (0.24) C22 1.4973 (0.0039) 111.56 (0.25) 109.65 (0.21) H21 0.9300 108.20 108.20 108.20 N21 - C27 C26 C22 N24 - Distance Angles C25 1.4909 (0.0037) C23 1.4950 (0.0036) 110.65 (0.22) H24A 0.9200 109.52 109.52 H24B 0.9200 109.52 109.52 108.08 N24 - C25 C23 H24A C31 - Distance Angles O31B 1.2141 (0.0036) O31A 1.3042 (0.0035) 125.87 (0.28) C32 1.5222 (0.0040) 119.86 (0.25) 114.25 (0.25) C31 - O31B O31A C32 - Distance Angles O32 1.4175 (0.0034) C33 1.5189 (0.0040) 107.72 (0.22) C31 1.5222 (0.0040) 112.68 (0.22) 107.87 (0.23) H32 1.0000 109.50 109.50 109.50 C32 - O32 C33 C31 C33 - Distance Angles O33 1.4152 (0.0035) C34 1.5123 (0.0040) 112.42 (0.23) C32 1.5189 (0.0040) 110.89 (0.24) 107.31 (0.23) H33 1.0000 108.71 108.71 108.71 C33 - O33 C34 C32 C34 - Distance Angles O34B 1.2274 (0.0034) O34A 1.2860 (0.0035) 125.30 (0.27) C33 1.5123 (0.0040) 121.56 (0.26) 113.13 (0.24) C34 - O34B O34A O31A - Distance Angles C31 1.3042 (0.0035) H31 0.8400 109.47 O31A - C31 O31B - Distance Angles C31 1.2141 (0.0036) O31B - O32 - Distance Angles C32 1.4175 (0.0034) H32O 0.8400 109.47 O32 - C32 O33 - Distance Angles C33 1.4152 (0.0035) H33O 0.8400 109.47 O33 - C33 O34A - Distance Angles C34 1.2860 (0.0035) O34A - O34B - Distance Angles C34 1.2274 (0.0034) O34B - C42 - Distance Angles N41 1.4917 (0.0037) C43 1.5055 (0.0042) 112.15 (0.24) H42A 0.9900 109.18 109.18 H42B 0.9900 109.18 109.18 107.89 C42 - N41 C43 H42A C43 - Distance Angles N44 1.4913 (0.0038) C42 1.5055 (0.0042) 110.91 (0.23) H43A 0.9900 109.46 109.46 H43B 0.9900 109.46 109.46 108.05 C43 - N44 C42 H43A C45 - Distance Angles N44 1.4846 (0.0039) C46 1.5050 (0.0042) 109.62 (0.24) H45A 0.9900 109.75 109.75 H45B 0.9900 109.75 109.75 108.22 C45 - N44 C46 H45A C46 - Distance Angles N41 1.4928 (0.0037) C45 1.5050 (0.0042) 110.45 (0.24) H46A 0.9900 109.56 109.56 H46B 0.9900 109.56 109.56 108.11 C46 - N41 C45 H46A C47 - Distance Angles N41 1.4904 (0.0037) H47A 0.9800 109.47 H47B 0.9800 109.47 109.47 H47C 0.9800 109.47 109.47 109.47 C47 - N41 H47A H47B N41 - Distance Angles C47 1.4904 (0.0037) C42 1.4917 (0.0037) 110.13 (0.23) C46 1.4928 (0.0037) 110.17 (0.23) 110.30 (0.21) H41 0.9300 108.73 108.73 108.73 N41 - C47 C42 C46 N44 - Distance Angles C45 1.4846 (0.0039) C43 1.4913 (0.0038) 110.02 (0.22) H44A 0.9200 109.66 109.66 H44B 0.9200 109.66 109.66 108.16 N44 - C45 C43 H44A C51 - Distance Angles O51A 1.2138 (0.0036) O51B 1.3071 (0.0035) 124.08 (0.26) C52 1.5166 (0.0039) 123.66 (0.25) 112.25 (0.24) C51 - O51A O51B C52 - Distance Angles O52 1.4051 (0.0033) C51 1.5166 (0.0039) 112.38 (0.22) C53 1.5270 (0.0040) 107.17 (0.22) 110.51 (0.22) H52 1.0000 108.90 108.90 108.90 C52 - O52 C51 C53 C53 - Distance Angles O53 1.4258 (0.0033) C52 1.5270 (0.0040) 111.30 (0.22) C54 1.5285 (0.0038) 111.27 (0.22) 106.99 (0.22) H53 1.0000 109.07 109.07 109.07 C53 - O53 C52 C54 C54 - Distance Angles O54B 1.2356 (0.0035) O54A 1.2697 (0.0034) 126.39 (0.26) C53 1.5285 (0.0038) 114.53 (0.24) 119.06 (0.25) C54 - O54B O54A O51A - Distance Angles C51 1.2138 (0.0036) O51A - O51B - Distance Angles C51 1.3071 (0.0035) H51 0.8400 109.47 O51B - C51 O52 - Distance Angles C52 1.4051 (0.0033) H52O 0.8400 109.47 O52 - C52 O53 - Distance Angles C53 1.4258 (0.0033) H53O 0.8400 109.47 O53 - C53 O54A - Distance Angles C54 1.2697 (0.0034) O54A - O54B - Distance Angles C54 1.2356 (0.0035) O54B - C61 - Distance Angles O61A 1.2525 (0.0034) O61B 1.2555 (0.0034) 125.57 (0.26) C62 1.5273 (0.0039) 115.32 (0.24) 119.10 (0.24) C61 - O61A O61B C62 - Distance Angles O62 1.4184 (0.0033) C61 1.5273 (0.0039) 111.17 (0.22) C63 1.5358 (0.0038) 109.35 (0.22) 107.71 (0.22) H62 1.0000 109.53 109.53 109.53 C62 - O62 C61 C63 C63 - Distance Angles O63 1.4132 (0.0034) C64 1.5217 (0.0037) 111.79 (0.22) C62 1.5358 (0.0038) 110.73 (0.21) 110.85 (0.22) H63 1.0000 107.76 107.76 107.76 C63 - O63 C64 C62 C64 - Distance Angles O64A 1.2083 (0.0034) O64B 1.3207 (0.0034) 124.93 (0.26) C63 1.5217 (0.0038) 123.72 (0.25) 111.35 (0.23) C64 - O64A O64B O61A - Distance Angles C61 1.2525 (0.0034) O61A - O61B - Distance Angles C61 1.2555 (0.0034) O61B - O62 - Distance Angles C62 1.4184 (0.0033) H62O 0.8400 109.47 O62 - C62 O63 - Distance Angles C63 1.4132 (0.0034) H63O 0.8400 109.47 O63 - C63 O64A - Distance Angles C64 1.2083 (0.0034) O64A - O64B - Distance Angles C64 1.3207 (0.0034) H64 0.8400 109.47 O64B - C64 O1W - Distance Angles H1W 0.8510 (0.0182) H2W 0.8417 (0.0182) 105.90 (2.53) O1W - H1W O2W - Distance Angles H21W 0.8436 (0.0190) H22W 0.8629 (0.0184) 103.81 (2.62) O2W - H21W O3W - Distance Angles H31W 0.8310 (0.0183) H32W 0.8336 (0.0185) 110.37 (2.80) O3W - H31W O4W - Distance Angles H41W 0.8357 (0.0191) H42W 0.8377 (0.0185) 109.13 (2.85) O4W - H41W Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.93 1.87 2.772(3) 163.5 N21-H21...O1W 0.93 2.04 2.897(3) 152.7 N41-H41...O2W 0.84 1.81 2.648(3) 179.8 O32-H32O...O3W 0.84 1.83 2.657(3) 166.8 O2-H2O...O53 0.84 1.88 2.687(3) 160.6 O3-H3O...O4W 0.84 1.87 2.673(3) 159.9 O52-H52O...O61A 0.851(18) 1.862(19) 2.712(3) 177(3) O1W-H1W...O1B 0.842(18) 1.88(2) 2.710(3) 169(4) O1W-H2W...O61A 0.844(19) 1.76(2) 2.596(3) 172(5) O2W-H21W...O54B 0.831(18) 1.890(19) 2.702(3) 165(4) O3W-H31W...O3 0.92 1.92 2.760(3) 150.1 N44-H44A...O61B_$1 0.92 2.31 2.973(3) 128.9 N44-H44A...O62_$1 0.84 1.86 2.673(3) 161.9 O4B-H4...O1A_$1 0.84 1.93 2.742(3) 163.0 O53-H53O...O1W_$1 0.92 2.07 2.775(3) 132.8 N44-H44B...O32_$2 0.92 2.47 3.285(3) 147.4 N44-H44B...O31A_$2 0.93 2.45 2.986(3) 116.9 N41-H41...O64A_$3 0.863(18) 1.877(19) 2.739(3) 177(4) O2W-H22W...O63_$3 0.838(19) 2.01(3) 2.756(3) 149(3) O4W-H42W...O34A_$3 0.92 2.08 2.949(3) 157.4 N24-H24A...O54A_$4 0.92 1.87 2.739(3) 155.5 N24-H24B...O1B_$4 0.92 2.30 2.809(3) 114.8 N24-H24B...O2_$4 0.84 1.72 2.557(3) 177.0 O51B-H51...O54A_$4 0.84 1.78 2.610(3) 169.1 O64B-H64...O61B_$4 0.84 1.63 2.463(3) 171.8 O31A-H31...O34A_$5 0.834(19) 2.00(2) 2.817(3) 166(4) O3W-H32W...O4A_$5 0.84 2.05 2.732(3) 138.5 O33-H33O...O62_$6 0.84 1.85 2.683(3) 170.6 O62-H62O...O2W_$7 0.84 1.88 2.643(3) 150.6 O63-H63O...O34B_$8 0.836(19) 1.98(3) 2.771(3) 159(4) O4W-H41W...O31B_$9 FMAP and GRID set by program FMAP 2 1 34 GRID -3.226 -2 -2 3.226 2 2 R1 = 0.0511 for 4268 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.21 at 0.0681 0.6991 0.0152 [ 0.91 A from H47B ] Deepest hole -0.24 at 0.6366 0.1979 0.6738 [ 0.64 A from C61 ] Mean = 0.00, Rms deviation from mean = 0.06 e/A^3, Highest memory used = 6739 / 31209 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.0681 0.6991 1.0152 1.00000 0.05 0.21 0.91 H47B 1.67 C47 1.70 H46A 2.15 H47A Q2 1 -0.2274 0.0181 0.9187 1.00000 0.05 0.21 1.35 H44B 1.56 H33O 1.79 O33 1.95 H44A Q3 1 0.2601 0.0506 0.3434 1.00000 0.05 0.20 1.00 H2 1.69 C2 1.71 H23A 2.09 C1 Q4 1 -0.1390 0.2460 0.4018 1.00000 0.05 0.20 1.43 H53O 1.67 H1W 1.73 O1W 1.94 O53 Q5 1 0.2967 0.0449 0.3992 1.00000 0.05 0.20 1.45 H23A 1.49 H2 1.65 O51A 2.17 C2 Q6 1 0.4523 0.1667 0.8934 1.00000 0.05 0.19 1.74 H42B 1.91 O34B 2.23 H63O 2.41 H42A Q7 1 0.2499 0.3014 1.0885 1.00000 0.05 0.19 1.54 H47A 1.75 O3 2.17 H3 2.34 C3 Q8 1 0.4558 0.0392 0.8473 1.00000 0.05 0.19 1.07 H63O 1.70 O63 1.76 O34B 2.20 H33O Q9 1 0.1735 -0.2157 0.5619 1.00000 0.05 0.19 1.09 H51 1.35 O54A 1.73 O51B 2.02 H24A Q10 1 0.5677 -0.1932 0.6178 1.00000 0.05 0.19 1.30 H63 1.72 H25B 1.83 H62 1.86 C63 Shortest distances between peaks (including symmetry equivalents) 3 5 0.97 6 8 1.25 2 6 2.70 2 8 2.71 Time profile in seconds ----------------------- 0.09: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.00: Generate connectivity array 0.02: 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. 0.92: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.03: Set up l.s. refinement 0.00: Generate idealized H-atoms 1.72: Structure factors and derivatives 8.73: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.06: Apply other restraints 1.38: Solve l.s. equations 0.00: Generate HTAB table 0.03: Other dependent quantities, CIF, tables 0.06: Analysis of variance 0.03: Merge reflections for Fourier and .fcf 0.11: Fourier summations 0.00: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04skc0005p1 finished at 13:39:11 Total CPU time: 13.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++