+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 01ale005 started at 14:49:32 on 18-Apr-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 01ale005 in P2(1)/n CELL 0.71073 10.7740 8.4670 11.3670 90.000 91.650 90.000 ZERR 4.00 0.0010 0.0010 0.0010 0.000 0.010 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 36 36 12 8 8 V = 1036.51 F(000) = 528.0 Mu = 0.50 mm-1 Cell Wt = 1021.25 Rho = 1.636 MERG 2 FMAP 2 PLAN 20 SIZE 0.15 0.15 0.20 ACTA 50 OMIT 0 52 EQIV $1 x+1/2, -y+1/2, z-1/2 EQIV $2 -x+3/2, y+1/2, -z+1/2 HTAB N11 N12_$1 HTAB N11 O11_$2 HTAB N13 N11_$2 OMIT -2 3 3 OMIT -1 0 5 OMIT 4 8 5 HTAB CONF BOND $H SIZE 0.25 0.22 0.06 L.S. 5 TEMP -123.00 WGHT 0.051500 FVAR 0.35564 S11 5 0.482275 0.114716 0.262929 11.00000 0.01687 0.01270 = 0.01263 0.00025 0.00220 0.00072 S12 5 0.343891 0.342498 0.067180 11.00000 0.03466 0.01942 = 0.01714 -0.00125 -0.00863 0.00366 O11 4 0.497232 0.034631 0.374035 11.00000 0.02725 0.01512 = 0.01477 0.00285 0.00543 0.00382 O12 4 0.401885 0.042197 0.174484 11.00000 0.01697 0.01852 = 0.01876 -0.00444 0.00149 -0.00335 N11 3 0.987398 0.190100 0.070717 11.00000 0.01852 0.01496 = 0.01559 -0.00220 0.00319 -0.00101 N12 3 0.442208 0.291574 0.293968 11.00000 0.01723 0.01358 = 0.01304 0.00069 0.00131 0.00194 N13 3 0.388588 0.542158 0.227890 11.00000 0.01549 0.01371 = 0.01412 -0.00075 0.00038 0.00125 C11 1 0.867204 0.169143 0.113784 11.00000 0.01727 0.00915 = 0.01406 0.00355 0.00058 0.00286 C12 1 0.839283 0.231032 0.224147 11.00000 0.01837 0.01202 = 0.01514 -0.00037 -0.00170 0.00000 C13 1 0.722083 0.215224 0.267798 11.00000 0.02007 0.01169 = 0.01151 -0.00123 -0.00034 0.00134 C14 1 0.630561 0.133887 0.203101 11.00000 0.01536 0.01188 = 0.01296 0.00229 0.00140 0.00258 C15 1 0.658172 0.068218 0.095141 11.00000 0.01731 0.01140 = 0.01363 0.00085 -0.00091 0.00135 C16 1 0.776062 0.084529 0.051148 11.00000 0.01897 0.01234 = 0.00981 0.00027 0.00054 0.00300 C17 1 0.398044 0.386328 0.209093 11.00000 0.01204 0.01720 = 0.01447 -0.00128 0.00313 0.00013 C18 1 0.342093 0.628708 0.133767 11.00000 0.01844 0.01751 = 0.02050 0.00454 0.00034 0.00338 C19 1 0.314340 0.541360 0.040406 11.00000 0.03301 0.02618 = 0.02140 0.00326 -0.00522 0.00491 H10 2 0.989170 0.164448 -0.004787 11.00000 0.02743 H11 2 1.010363 0.283379 0.082285 11.00000 0.02675 H12 2 0.900075 0.288744 0.266997 11.00000 0.01736 H13 2 0.704376 0.263178 0.345629 11.00000 0.01604 H15 2 0.594524 0.012809 0.053006 11.00000 0.02417 H16 2 0.793929 0.037810 -0.024154 11.00000 0.01235 H17 2 0.414707 0.581101 0.294272 11.00000 0.00793 H18 2 0.336556 0.739709 0.143548 11.00000 0.02796 H19 2 0.289787 0.562124 -0.032377 11.00000 0.03210 HKLF 4 Covalent radii and connectivity table for 01ale005 in P2(1)/n C 0.770 H 0.320 N 0.700 O 0.660 S 1.030 S11 - O11 O12 N12 C14 S12 - C19 C17 O11 - S11 O12 - S11 N11 - C11 N12 - C17 S11 N13 - C17 C18 C11 - C16 C12 N11 C12 - C13 C11 C13 - C12 C14 C14 - C15 C13 S11 C15 - C16 C14 C16 - C15 C11 C17 - N12 N13 S12 C18 - C19 N13 C19 - C18 S12 Operators for generating equivalent atoms: $1 x+1/2, -y+1/2, z-1/2 $2 -x+3/2, y+1/2, -z+1/2 8151 Reflections read, of which 889 rejected -12 =< h =< 13, -10 =< k =< 10, -14 =< l =< 13, Max. 2-theta = 52.00 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 1 3 2 50.02 0.22 2 488.15 2 3 3 30.68 0.31 3 18.08 2 4 3 116.21 0.32 4 177.32 2 2 4 39.88 0.32 2 142.91 4 4 5 30.18 0.61 3 15.02 5 6 5 26.78 0.68 4 8.24 1 2 7 99.49 1.14 3 41.48 4 3 9 104.68 0.71 5 34.33 8 Inconsistent equivalents 2026 Unique reflections, of which 0 suppressed R(int) = 0.0756 R(sigma) = 0.0643 Friedel opposites merged Maximum memory for data reduction = 1777 / 20380 Least-squares cycle 1 Maximum vector length = 511 Memory required = 2195 / 225832 wR2 = 0.0959 before cycle 1 for 2026 data and 181 / 181 parameters GooF = S = 1.053; Restrained GooF = 1.053 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0515 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35564 0.00089 0.000 OSF Mean shift/esd = 0.002 Maximum = 0.012 for U23 S12 Max. shift = 0.000 A for H19 Max. dU = 0.000 for N13 Least-squares cycle 2 Maximum vector length = 511 Memory required = 2195 / 225832 wR2 = 0.0959 before cycle 2 for 2026 data and 181 / 181 parameters GooF = S = 1.053; Restrained GooF = 1.053 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0515 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35564 0.00089 -0.001 OSF Mean shift/esd = 0.001 Maximum = 0.004 for U23 S12 Max. shift = 0.000 A for H12 Max. dU = 0.000 for H16 Least-squares cycle 3 Maximum vector length = 511 Memory required = 2195 / 225832 wR2 = 0.0959 before cycle 3 for 2026 data and 181 / 181 parameters GooF = S = 1.053; Restrained GooF = 1.053 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0515 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35564 0.00089 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H10 Max. dU = 0.000 for H11 Least-squares cycle 4 Maximum vector length = 511 Memory required = 2195 / 225832 wR2 = 0.0959 before cycle 4 for 2026 data and 181 / 181 parameters GooF = S = 1.053; Restrained GooF = 1.053 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0515 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35564 0.00089 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H17 Max. dU = 0.000 for H12 Least-squares cycle 5 Maximum vector length = 511 Memory required = 2195 / 225832 wR2 = 0.0959 before cycle 5 for 2026 data and 181 / 181 parameters GooF = S = 1.053; Restrained GooF = 1.053 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0515 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.35564 0.00089 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H10 Max. dU = 0.000 for H11 Largest correlation matrix elements 0.506 U22 S11 / OSF 01ale005 in P2(1)/n ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq S11 0.48228 0.11472 0.26293 1.00000 0.01687 0.01270 0.01263 0.00025 0.00220 0.00072 0.01403 0.00086 0.00005 0.00006 0.00004 0.00000 0.00032 0.00029 0.00029 0.00020 0.00020 0.00020 0.00018 S12 0.34389 0.34250 0.06718 1.00000 0.03466 0.01942 0.01714 -0.00125 -0.00863 0.00366 0.02392 0.00092 0.00006 0.00006 0.00005 0.00000 0.00040 0.00032 0.00031 0.00022 0.00025 0.00024 0.00019 O11 0.49723 0.03463 0.37404 1.00000 0.02725 0.01512 0.01477 0.00285 0.00543 0.00382 0.01895 0.00255 0.00014 0.00015 0.00012 0.00000 0.00093 0.00074 0.00073 0.00059 0.00063 0.00061 0.00036 O12 0.40188 0.04220 0.17448 1.00000 0.01697 0.01852 0.01876 -0.00444 0.00149 -0.00335 0.01807 0.00237 0.00014 0.00015 0.00012 0.00000 0.00085 0.00075 0.00075 0.00061 0.00062 0.00060 0.00036 N11 0.98740 0.19010 0.07072 1.00000 0.01852 0.01496 0.01559 -0.00220 0.00319 -0.00101 0.01630 0.00348 0.00017 0.00023 0.00016 0.00000 0.00109 0.00094 0.00098 0.00081 0.00076 0.00076 0.00041 N12 0.44221 0.29157 0.29397 1.00000 0.01723 0.01358 0.01304 0.00069 0.00131 0.00194 0.01460 0.00285 0.00016 0.00019 0.00014 0.00000 0.00099 0.00087 0.00083 0.00071 0.00072 0.00069 0.00040 N13 0.38859 0.54216 0.22789 1.00000 0.01549 0.01370 0.01412 -0.00075 0.00038 0.00125 0.01444 0.00312 0.00017 0.00019 0.00015 0.00000 0.00100 0.00090 0.00091 0.00075 0.00073 0.00070 0.00040 C11 0.86720 0.16914 0.11378 1.00000 0.01727 0.00915 0.01406 0.00355 0.00058 0.00286 0.01349 0.00354 0.00020 0.00022 0.00017 0.00000 0.00115 0.00090 0.00099 0.00081 0.00084 0.00081 0.00044 C12 0.83928 0.23103 0.22415 1.00000 0.01837 0.01202 0.01514 -0.00037 -0.00170 0.00000 0.01522 0.00376 0.00021 0.00023 0.00018 0.00000 0.00122 0.00099 0.00102 0.00086 0.00087 0.00085 0.00046 C13 0.72208 0.21522 0.26780 1.00000 0.02007 0.01169 0.01151 -0.00123 -0.00034 0.00134 0.01444 0.00346 0.00020 0.00022 0.00017 0.00000 0.00123 0.00099 0.00099 0.00083 0.00085 0.00081 0.00046 C14 0.63056 0.13389 0.20310 1.00000 0.01536 0.01188 0.01296 0.00229 0.00140 0.00258 0.01338 0.00337 0.00019 0.00022 0.00017 0.00000 0.00116 0.00098 0.00098 0.00084 0.00082 0.00079 0.00045 C15 0.65817 0.06822 0.09514 1.00000 0.01731 0.01140 0.01363 0.00085 -0.00091 0.00135 0.01414 0.00369 0.00020 0.00022 0.00017 0.00000 0.00119 0.00095 0.00103 0.00085 0.00086 0.00084 0.00045 C16 0.77606 0.08453 0.05115 1.00000 0.01897 0.01234 0.00981 0.00027 0.00054 0.00300 0.01370 0.00353 0.00020 0.00022 0.00017 0.00000 0.00121 0.00097 0.00098 0.00085 0.00084 0.00084 0.00045 C17 0.39804 0.38633 0.20909 1.00000 0.01204 0.01720 0.01447 -0.00128 0.00313 0.00013 0.01452 0.00345 0.00019 0.00024 0.00017 0.00000 0.00109 0.00101 0.00097 0.00086 0.00080 0.00083 0.00044 C18 0.34209 0.62871 0.13377 1.00000 0.01844 0.01751 0.02050 0.00454 0.00034 0.00338 0.01882 0.00386 0.00021 0.00025 0.00019 0.00000 0.00126 0.00109 0.00114 0.00097 0.00089 0.00089 0.00049 C19 0.31434 0.54136 0.04041 1.00000 0.03301 0.02618 0.02140 0.00326 -0.00522 0.00491 0.02698 0.00433 0.00024 0.00028 0.00022 0.00000 0.00155 0.00129 0.00125 0.00107 0.00104 0.00103 0.00057 H10 0.98917 0.16445 -0.00479 1.00000 0.02743 0.04364 0.00235 0.00265 0.00242 0.00000 0.00670 H11 1.01036 0.28338 0.08228 1.00000 0.02675 0.04590 0.00235 0.00305 0.00212 0.00000 0.00707 H12 0.90007 0.28874 0.26700 1.00000 0.01736 0.04176 0.00224 0.00256 0.00190 0.00000 0.00565 H13 0.70438 0.26318 0.34563 1.00000 0.01604 0.03807 0.00205 0.00248 0.00197 0.00000 0.00549 H15 0.59452 0.01281 0.05301 1.00000 0.02417 0.04267 0.00221 0.00279 0.00198 0.00000 0.00613 H16 0.79393 0.03781 -0.02415 1.00000 0.01235 0.03634 0.00196 0.00226 0.00191 0.00000 0.00534 H17 0.41471 0.58110 0.29427 1.00000 0.00793 0.03595 0.00188 0.00235 0.00178 0.00000 0.00526 H18 0.33656 0.73971 0.14355 1.00000 0.02796 0.04251 0.00222 0.00312 0.00206 0.00000 0.00639 H19 0.28979 0.56212 -0.03238 1.00000 0.03210 0.04411 0.00239 0.00270 0.00231 0.00000 0.00716 Final Structure Factor Calculation for 01ale005 in P2(1)/n Total number of l.s. parameters = 181 Maximum vector length = 511 Memory required = 2014 / 24017 wR2 = 0.0959 before cycle 6 for 2026 data and 0 / 181 parameters GooF = S = 1.053; Restrained GooF = 1.053 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0515 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0382 for 1655 Fo > 4sig(Fo) and 0.0555 for all 2026 data wR2 = 0.0959, GooF = S = 1.053, Restrained GooF = 1.053 for all data Occupancy sum of asymmetric unit = 16.00 for non-hydrogen and 9.00 for hydrogen atoms Principal mean square atomic displacements U 0.0176 0.0126 0.0119 S11 0.0398 0.0187 0.0133 S12 0.0301 0.0148 0.0120 O11 0.0243 0.0167 0.0132 O12 0.0207 0.0154 0.0128 N11 0.0183 0.0130 0.0125 N12 0.0162 0.0144 0.0127 N13 0.0185 0.0152 0.0067 C11 0.0195 0.0141 0.0120 C12 0.0204 0.0126 0.0103 C13 0.0176 0.0129 0.0097 C14 0.0180 0.0138 0.0107 C15 0.0201 0.0112 0.0098 C16 0.0179 0.0156 0.0101 C17 0.0243 0.0193 0.0128 C18 0.0368 0.0276 0.0165 C19 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.015 0.031 0.045 0.060 0.078 0.098 0.124 0.156 0.207 1.000 Number in group 213. 197. 200. 210. 200. 197. 204. 202. 199. 204. GooF 0.727 0.961 1.127 1.172 1.208 1.174 1.071 0.969 0.994 1.053 K 2.002 1.041 0.970 0.985 0.970 0.974 0.998 1.015 1.024 0.990 Resolution(A) 0.81 0.84 0.87 0.91 0.96 1.02 1.10 1.21 1.39 1.73 inf Number in group 211. 199. 200. 201. 204. 200. 204. 205. 199. 203. GooF 0.971 0.947 0.961 1.015 0.932 1.015 0.901 0.960 1.189 1.504 K 1.052 1.006 0.997 1.025 1.025 1.016 1.031 1.024 1.023 0.949 R1 0.127 0.093 0.079 0.068 0.051 0.047 0.034 0.029 0.033 0.056 Recommended weighting scheme: WGHT 0.0520 0.0000 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) 3 1 2 74.68 101.91 4.23 0.060 2.82 3 4 3 430.87 329.59 3.80 0.108 1.63 0 4 4 183.40 235.60 3.74 0.091 1.70 4 2 4 2162.08 1759.01 3.70 0.250 1.75 -3 1 4 124.37 160.95 3.53 0.076 2.18 1 3 5 49.40 71.61 3.39 0.050 1.74 0 3 1 23.60 33.26 3.39 0.034 2.74 0 2 3 868.45 1052.61 3.27 0.193 2.82 1 3 3 27.14 16.59 3.09 0.024 2.21 -1 2 6 421.33 344.50 3.05 0.111 1.71 5 3 2 278.02 229.55 3.05 0.090 1.63 0 5 11 38.59 84.10 3.04 0.055 0.88 -3 3 4 30.86 19.29 3.00 0.026 1.76 4 1 4 90.43 71.20 2.99 0.050 1.88 4 3 4 101.86 75.69 2.97 0.052 1.59 -4 2 2 129.43 105.34 2.88 0.061 2.13 0 4 2 6.97 14.91 2.87 0.023 1.98 -10 1 4 154.37 205.09 2.84 0.085 1.01 -2 7 7 233.01 312.86 2.82 0.105 0.96 7 2 9 104.09 134.99 2.80 0.069 0.94 6 7 3 153.71 193.04 2.74 0.083 0.97 2 7 0 89.09 67.76 2.69 0.049 1.18 4 3 7 152.92 190.62 2.66 0.082 1.23 -3 4 10 110.86 136.38 2.65 0.070 0.97 -4 7 1 25.53 39.57 2.64 0.037 1.10 -1 5 3 10.03 3.69 2.64 0.011 1.53 2 2 11 426.40 354.84 2.63 0.112 0.98 5 3 6 166.49 203.38 2.62 0.085 1.26 0 4 10 217.62 168.12 2.61 0.077 1.00 -6 0 4 1624.57 1374.21 2.61 0.221 1.54 5 8 3 98.65 130.50 2.58 0.068 0.92 2 2 6 287.02 216.54 2.57 0.088 1.63 0 4 5 384.15 452.93 2.57 0.127 1.55 3 2 1 54.83 67.27 2.56 0.049 2.65 -1 3 2 41.67 32.39 2.56 0.034 2.47 1 2 2 17.12 11.47 2.55 0.020 3.22 -2 3 13 341.00 260.94 2.55 0.096 0.83 -5 0 1 4172.83 3543.07 2.52 0.355 2.13 -1 9 2 422.33 348.76 2.52 0.111 0.93 2 3 1 32.04 42.62 2.48 0.039 2.43 3 2 3 964.46 836.56 2.48 0.172 2.20 -8 0 2 483.28 580.74 2.46 0.144 1.32 2 0 6 102.02 80.40 2.46 0.053 1.77 1 4 3 73.42 60.33 2.45 0.046 1.82 -2 10 3 69.15 37.79 2.45 0.037 0.82 -1 1 8 156.05 188.32 2.45 0.082 1.39 1 0 11 1.17 15.17 2.44 0.023 1.03 0 0 2 7424.85 8600.85 2.43 0.552 5.68 2 2 1 2237.08 2570.50 2.41 0.302 3.18 -1 4 5 645.10 744.53 2.41 0.163 1.54 Bond lengths and angles S11 - Distance Angles O11 1.4384 (0.0014) O12 1.4449 (0.0014) 117.41 (0.09) N12 1.6006 (0.0017) 105.76 (0.09) 113.01 (0.09) C14 1.7618 (0.0022) 107.60 (0.09) 107.62 (0.09) 104.61 (0.09) S11 - O11 O12 N12 S12 - Distance Angles C19 1.7388 (0.0024) C17 1.7396 (0.0020) 90.61 (0.11) S12 - C19 O11 - Distance Angles S11 1.4384 (0.0014) O11 - O12 - Distance Angles S11 1.4449 (0.0014) O12 - N11 - Distance Angles C11 1.4088 (0.0028) H10 0.8861 (0.0270) 110.57 (1.66) H11 0.8369 (0.0256) 109.56 (1.74) 111.65 (2.31) N11 - C11 H10 N12 - Distance Angles C17 1.3321 (0.0026) S11 1.6006 (0.0017) 119.79 (0.14) N12 - C17 N13 - Distance Angles C17 1.3409 (0.0026) C18 1.3791 (0.0026) 115.27 (0.18) H17 0.8632 (0.0200) 119.39 (1.34) 125.26 (1.34) N13 - C17 C18 C11 - Distance Angles C16 1.3943 (0.0029) C12 1.4002 (0.0029) 118.91 (0.20) N11 1.4088 (0.0028) 121.88 (0.19) 119.18 (0.19) C11 - C16 C12 C12 - Distance Angles C13 1.3765 (0.0030) C11 1.4002 (0.0029) 120.63 (0.20) H12 0.9416 (0.0235) 119.71 (1.40) 119.57 (1.40) C12 - C13 C11 C13 - Distance Angles C12 1.3765 (0.0030) C14 1.3949 (0.0027) 119.99 (0.19) H13 0.9968 (0.0225) 118.77 (1.29) 121.24 (1.30) C13 - C12 C14 C14 - Distance Angles C15 1.3873 (0.0029) C13 1.3949 (0.0027) 119.86 (0.20) S11 1.7618 (0.0021) 121.63 (0.16) 118.50 (0.15) C14 - C15 C13 C15 - Distance Angles C16 1.3853 (0.0030) C14 1.3873 (0.0029) 120.10 (0.20) H15 0.9491 (0.0238) 121.58 (1.38) 118.31 (1.40) C15 - C16 C14 C16 - Distance Angles C15 1.3853 (0.0030) C11 1.3943 (0.0029) 120.43 (0.19) H16 0.9673 (0.0214) 119.12 (1.27) 120.45 (1.27) C16 - C15 C11 C17 - Distance Angles N12 1.3321 (0.0026) N13 1.3409 (0.0026) 120.29 (0.17) S12 1.7396 (0.0020) 130.27 (0.15) 109.43 (0.15) C17 - N12 N13 C18 - Distance Angles C19 1.3207 (0.0033) N13 1.3791 (0.0026) 113.24 (0.20) H18 0.9485 (0.0258) 129.46 (1.44) 117.28 (1.44) C18 - C19 N13 C19 - Distance Angles C18 1.3207 (0.0033) S12 1.7388 (0.0024) 111.44 (0.18) H19 0.8791 (0.0252) 134.37 (1.58) 114.02 (1.56) C19 - C18 S12 Selected torsion angles -166.91 ( 0.16) O11 - S11 - N12 - C17 -37.16 ( 0.19) O12 - S11 - N12 - C17 79.62 ( 0.18) C14 - S11 - N12 - C17 -3.06 ( 0.29) C16 - C11 - C12 - C13 178.76 ( 0.17) N11 - C11 - C12 - C13 1.43 ( 0.29) C11 - C12 - C13 - C14 0.40 ( 0.28) C12 - C13 - C14 - C15 179.36 ( 0.15) C12 - C13 - C14 - S11 120.15 ( 0.17) O11 - S11 - C14 - C15 -7.25 ( 0.19) O12 - S11 - C14 - C15 -127.69 ( 0.16) N12 - S11 - C14 - C15 -58.79 ( 0.16) O11 - S11 - C14 - C13 173.80 ( 0.14) O12 - S11 - C14 - C13 53.37 ( 0.17) N12 - S11 - C14 - C13 -0.57 ( 0.28) C13 - C14 - C15 - C16 -179.49 ( 0.14) S11 - C14 - C15 - C16 -1.11 ( 0.29) C14 - C15 - C16 - C11 2.89 ( 0.28) C12 - C11 - C16 - C15 -178.98 ( 0.17) N11 - C11 - C16 - C15 -166.05 ( 0.16) S11 - N12 - C17 - N13 14.96 ( 0.28) S11 - N12 - C17 - S12 179.78 ( 0.19) C18 - N13 - C17 - N12 -1.03 ( 0.23) C18 - N13 - C17 - S12 -179.72 ( 0.22) C19 - S12 - C17 - N12 1.20 ( 0.17) C19 - S12 - C17 - N13 0.18 ( 0.29) C17 - N13 - C18 - C19 0.77 ( 0.28) N13 - C18 - C19 - S12 -1.13 ( 0.20) C17 - S12 - C19 - C18 Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.89(3) 2.36(3) 3.173(2) 153(2) N11-H10...N12_$1 0.84(3) 2.19(3) 2.988(2) 160(2) N11-H11...O11_$2 0.86(2) 2.06(2) 2.902(3) 166.3(19) N13-H17...N11_$2 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)