+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 99ale010 started at 13:58:31 on 18-Apr-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 99ale010 in P2(1)/c CELL 0.71073 8.193 8.538 15.437 90.00 94.01 90.00 ZERR 4.00 0.002 0.002 0.003 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H N O S UNIT 36 36 12 8 8 V = 1077.20 F(000) = 528.0 Mu = 0.48 mm-1 Cell Wt = 1021.25 Rho = 1.574 L.S. 5 TEMP -123 SIZE 0.2 0.15 0.15 ACTA 50 OMIT 0 52 CONF HTAB EQIV $1 x+1, y, z EQIV $2 -x+2, y+1/2, -z+3/2 HTAB N11 O11_$1 HTAB N11 O11_$2 HTAB N13 N11_$2 FMAP 2 PLAN 20 WGHT 0.045000 0.724800 FVAR 0.59329 S11 5 0.729108 0.108052 0.617139 11.00000 0.01559 0.01580 = 0.01803 -0.00017 0.00376 0.00174 S12 5 0.787810 0.333542 0.451200 11.00000 0.04393 0.02595 = 0.02081 0.00337 0.01273 0.00721 O11 4 0.633643 0.026993 0.678366 11.00000 0.01952 0.01877 = 0.02797 0.00388 0.00815 0.00066 O12 4 0.742201 0.032428 0.534341 11.00000 0.02192 0.02522 = 0.02074 -0.00728 0.00201 0.00255 N11 3 1.396556 0.183114 0.790345 11.00000 0.01707 0.01874 = 0.02331 -0.00382 0.00263 0.00020 N12 3 0.656634 0.281248 0.610529 11.00000 0.01897 0.01851 = 0.01956 0.00213 0.00365 0.00391 N13 3 0.673299 0.529996 0.552780 11.00000 0.02024 0.01820 = 0.01812 0.00045 0.00023 0.00155 C11 1 1.240888 0.165914 0.746895 11.00000 0.01926 0.01194 = 0.01825 0.00338 0.00244 -0.00042 C12 1 1.104568 0.228875 0.784176 11.00000 0.02306 0.01662 = 0.01758 -0.00278 0.00440 0.00074 C13 1 0.950005 0.212690 0.743696 11.00000 0.01822 0.01918 = 0.01933 -0.00043 0.00734 0.00343 C14 1 0.928802 0.129853 0.665922 11.00000 0.01644 0.01413 = 0.01801 0.00289 0.00214 0.00086 C15 1 1.062749 0.065788 0.628909 11.00000 0.02033 0.01553 = 0.01528 -0.00013 0.00419 0.00197 C16 1 1.218451 0.082813 0.669070 11.00000 0.01659 0.01726 = 0.01906 0.00131 0.00734 0.00273 C17 1 0.699881 0.375653 0.548138 11.00000 0.01508 0.02127 = 0.01578 -0.00014 -0.00060 0.00084 C18 1 0.721303 0.617086 0.483616 11.00000 0.02883 0.02280 = 0.02501 0.00741 0.00016 0.00011 C19 1 0.785458 0.530755 0.423636 11.00000 0.04620 0.03106 = 0.02642 0.01101 0.01158 0.00406 H10 2 1.477245 0.153240 0.758002 11.00000 0.02870 H11 2 1.411330 0.275835 0.808739 11.00000 0.02603 H12 2 1.119586 0.283642 0.837120 11.00000 0.02616 H13 2 0.857667 0.254945 0.768767 11.00000 0.01970 H15 2 1.048604 0.011263 0.579001 11.00000 0.02046 H16 2 1.306837 0.044081 0.640766 11.00000 0.01819 H17 2 0.634568 0.570557 0.599990 11.00000 0.03074 H18 2 0.704537 0.725455 0.485003 11.00000 0.03076 H19 2 0.826384 0.559155 0.372702 11.00000 0.04246 HKLF 4 Covalent radii and connectivity table for 99ale010 in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 S 1.030 S11 - O12 O11 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 - C14 C16 C16 - C15 C11 C17 - N12 N13 S12 C18 - C19 N13 C19 - C18 S12 Operators for generating equivalent atoms: $1 x+1, y, z $2 -x+2, y+1/2, -z+3/2 11376 Reflections read, of which 378 rejected -9 =< h =< 9, -9 =< k =< 10, -18 =< l =< 18, Max. 2-theta = 50.03 0 Systematic absence violations 0 Inconsistent equivalents 1893 Unique reflections, of which 0 suppressed R(int) = 0.0341 R(sigma) = 0.0259 Friedel opposites merged Maximum memory for data reduction = 1707 / 18953 Least-squares cycle 1 Maximum vector length = 511 Memory required = 2134 / 225832 wR2 = 0.0827 before cycle 1 for 1893 data and 181 / 181 parameters GooF = S = 1.055; Restrained GooF = 1.055 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0450 * P )^2 + 0.72 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.59329 0.00134 -0.002 OSF Mean shift/esd = 0.002 Maximum = 0.012 for U12 S11 Max. shift = 0.000 A for H17 Max. dU = 0.000 for H17 Least-squares cycle 2 Maximum vector length = 511 Memory required = 2134 / 225832 wR2 = 0.0827 before cycle 2 for 1893 data and 181 / 181 parameters GooF = S = 1.055; Restrained GooF = 1.055 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0450 * P )^2 + 0.72 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.59329 0.00134 0.002 OSF Mean shift/esd = 0.001 Maximum = 0.004 for U12 S11 Max. shift = 0.000 A for H17 Max. dU = 0.000 for H17 Least-squares cycle 3 Maximum vector length = 511 Memory required = 2134 / 225832 wR2 = 0.0827 before cycle 3 for 1893 data and 181 / 181 parameters GooF = S = 1.055; Restrained GooF = 1.055 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0450 * P )^2 + 0.72 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.59329 0.00134 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.001 for z S11 Max. shift = 0.000 A for H11 Max. dU = 0.000 for H11 Least-squares cycle 4 Maximum vector length = 511 Memory required = 2134 / 225832 wR2 = 0.0827 before cycle 4 for 1893 data and 181 / 181 parameters GooF = S = 1.055; Restrained GooF = 1.055 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0450 * P )^2 + 0.72 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.59329 0.00134 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for z S11 Max. shift = 0.000 A for H17 Max. dU = 0.000 for H17 Least-squares cycle 5 Maximum vector length = 511 Memory required = 2134 / 225832 wR2 = 0.0827 before cycle 5 for 1893 data and 181 / 181 parameters GooF = S = 1.055; Restrained GooF = 1.055 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0450 * P )^2 + 0.72 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.59329 0.00134 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for z S11 Max. shift = 0.000 A for H16 Max. dU = 0.000 for H15 Largest correlation matrix elements 0.507 U22 S11 / OSF 0.504 U33 S11 / OSF 99ale010 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq S11 0.72911 0.10805 0.61714 1.00000 0.01559 0.01580 0.01803 -0.00017 0.00376 0.00174 0.01635 0.00073 0.00005 0.00005 0.00003 0.00000 0.00025 0.00025 0.00025 0.00015 0.00017 0.00015 0.00015 S12 0.78781 0.33354 0.45120 1.00000 0.04393 0.02595 0.02081 0.00337 0.01273 0.00721 0.02974 0.00095 0.00007 0.00006 0.00003 0.00000 0.00034 0.00029 0.00027 0.00018 0.00022 0.00021 0.00017 O11 0.63364 0.02699 0.67837 1.00000 0.01952 0.01877 0.02797 0.00388 0.00815 0.00066 0.02178 0.00226 0.00015 0.00014 0.00008 0.00000 0.00066 0.00065 0.00068 0.00050 0.00053 0.00049 0.00030 O12 0.74220 0.03243 0.53434 1.00000 0.02192 0.02522 0.02074 -0.00728 0.00201 0.00255 0.02260 0.00214 0.00015 0.00015 0.00008 0.00000 0.00069 0.00069 0.00065 0.00052 0.00052 0.00052 0.00031 N11 1.39656 0.18311 0.79035 1.00000 0.01707 0.01874 0.02331 -0.00382 0.00263 0.00020 0.01965 0.00274 0.00019 0.00019 0.00010 0.00000 0.00081 0.00084 0.00081 0.00063 0.00065 0.00061 0.00034 N12 0.65663 0.28125 0.61053 1.00000 0.01897 0.01851 0.01956 0.00213 0.00365 0.00391 0.01891 0.00261 0.00018 0.00017 0.00009 0.00000 0.00079 0.00076 0.00075 0.00058 0.00059 0.00059 0.00033 N13 0.67330 0.53000 0.55278 1.00000 0.02024 0.01820 0.01811 0.00045 0.00023 0.00155 0.01891 0.00262 0.00018 0.00017 0.00010 0.00000 0.00080 0.00077 0.00078 0.00060 0.00063 0.00059 0.00034 C11 1.24089 0.16591 0.74689 1.00000 0.01926 0.01194 0.01825 0.00338 0.00244 -0.00042 0.01643 0.00297 0.00021 0.00018 0.00011 0.00000 0.00090 0.00083 0.00086 0.00064 0.00067 0.00064 0.00037 C12 1.10457 0.22888 0.78418 1.00000 0.02306 0.01662 0.01758 -0.00278 0.00440 0.00074 0.01895 0.00316 0.00022 0.00020 0.00011 0.00000 0.00097 0.00085 0.00088 0.00070 0.00071 0.00069 0.00038 C13 0.95001 0.21269 0.74370 1.00000 0.01822 0.01918 0.01933 -0.00043 0.00734 0.00343 0.01863 0.00312 0.00022 0.00020 0.00011 0.00000 0.00092 0.00086 0.00087 0.00069 0.00072 0.00069 0.00037 C14 0.92880 0.12985 0.66592 1.00000 0.01644 0.01413 0.01801 0.00289 0.00214 0.00086 0.01615 0.00300 0.00021 0.00019 0.00011 0.00000 0.00088 0.00079 0.00083 0.00064 0.00068 0.00063 0.00036 C15 1.06275 0.06579 0.62891 1.00000 0.02033 0.01553 0.01527 -0.00013 0.00419 0.00197 0.01691 0.00315 0.00021 0.00020 0.00011 0.00000 0.00092 0.00080 0.00086 0.00069 0.00069 0.00068 0.00036 C16 1.21845 0.08281 0.66907 1.00000 0.01659 0.01726 0.01906 0.00131 0.00734 0.00273 0.01735 0.00314 0.00022 0.00020 0.00011 0.00000 0.00091 0.00083 0.00086 0.00069 0.00070 0.00067 0.00037 C17 0.69988 0.37565 0.54814 1.00000 0.01508 0.02127 0.01578 -0.00014 -0.00060 0.00084 0.01745 0.00297 0.00021 0.00021 0.00011 0.00000 0.00086 0.00089 0.00085 0.00066 0.00067 0.00065 0.00038 C18 0.72130 0.61709 0.48362 1.00000 0.02883 0.02280 0.02501 0.00741 0.00016 0.00011 0.02563 0.00351 0.00024 0.00023 0.00012 0.00000 0.00107 0.00102 0.00100 0.00076 0.00082 0.00077 0.00043 C19 0.78546 0.53075 0.42364 1.00000 0.04620 0.03106 0.02642 0.01101 0.01158 0.00406 0.03414 0.00414 0.00029 0.00025 0.00014 0.00000 0.00134 0.00112 0.00109 0.00088 0.00097 0.00093 0.00050 H10 1.47724 0.15324 0.75800 1.00000 0.02870 0.03915 0.00291 0.00264 0.00149 0.00000 0.00572 H11 1.41133 0.27584 0.80874 1.00000 0.02603 0.04119 0.00264 0.00287 0.00139 0.00000 0.00556 H12 1.11959 0.28364 0.83712 1.00000 0.02616 0.03943 0.00259 0.00255 0.00143 0.00000 0.00528 H13 0.85767 0.25494 0.76877 1.00000 0.01970 0.03423 0.00257 0.00240 0.00126 0.00000 0.00486 H15 1.04860 0.01126 0.57900 1.00000 0.02046 0.03776 0.00240 0.00249 0.00140 0.00000 0.00499 H16 1.30684 0.04408 0.64077 1.00000 0.01819 0.03369 0.00253 0.00224 0.00125 0.00000 0.00483 H17 0.63457 0.57055 0.59999 1.00000 0.03073 0.04024 0.00280 0.00267 0.00154 0.00000 0.00595 H18 0.70454 0.72546 0.48500 1.00000 0.03076 0.03816 0.00266 0.00283 0.00139 0.00000 0.00573 H19 0.82638 0.55915 0.37270 1.00000 0.04246 0.04279 0.00307 0.00292 0.00166 0.00000 0.00674 Final Structure Factor Calculation for 99ale010 in P2(1)/c Total number of l.s. parameters = 181 Maximum vector length = 511 Memory required = 1953 / 24017 wR2 = 0.0827 before cycle 6 for 1893 data and 0 / 181 parameters GooF = S = 1.055; Restrained GooF = 1.055 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0450 * P )^2 + 0.72 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0310 for 1771 Fo > 4sig(Fo) and 0.0335 for all 1893 data wR2 = 0.0827, GooF = S = 1.055, Restrained GooF = 1.055 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 0.0197 0.0165 0.0129 S11 0.0498 0.0234 0.0160 S12 0.0321 0.0184 0.0149 O11 0.0311 0.0221 0.0146 O12 0.0255 0.0176 0.0158 N11 0.0244 0.0175 0.0148 N12 0.0214 0.0186 0.0168 N13 0.0203 0.0186 0.0103 C11 0.0242 0.0192 0.0134 C12 0.0251 0.0196 0.0112 C13 0.0199 0.0160 0.0126 C14 0.0220 0.0156 0.0132 C15 0.0246 0.0166 0.0108 C16 0.0214 0.0172 0.0138 C17 0.0321 0.0284 0.0164 C18 0.0521 0.0340 0.0163 C19 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.019 0.039 0.057 0.079 0.099 0.122 0.152 0.188 0.262 1.000 Number in group 195. 187. 186. 197. 187. 186. 186. 189. 192. 188. GooF 0.929 1.019 1.104 1.164 1.150 1.077 1.070 1.070 0.881 1.057 K 1.236 0.957 0.944 0.944 0.980 0.989 1.006 1.016 1.023 0.999 Resolution(A) 0.84 0.87 0.90 0.95 1.00 1.06 1.14 1.26 1.43 1.81 inf Number in group 190. 189. 189. 191. 190. 186. 191. 188. 188. 191. GooF 0.918 0.947 0.931 0.943 0.853 1.017 0.780 0.860 1.315 1.670 K 1.000 0.998 1.019 1.028 1.036 1.025 1.022 1.012 1.021 0.968 R1 0.045 0.050 0.046 0.040 0.031 0.032 0.022 0.022 0.029 0.037 Recommended weighting scheme: WGHT 0.0400 0.7438 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 8 675.61 507.73 4.78 0.168 1.75 1 2 1 9.30 1.42 4.42 0.009 3.65 0 4 6 111.12 70.47 4.37 0.063 1.64 -3 3 1 200.27 272.40 4.03 0.123 1.96 -3 2 3 239.12 176.38 3.96 0.099 2.14 -2 2 8 299.39 228.82 3.77 0.113 1.65 -3 0 4 579.14 453.70 3.74 0.159 2.30 -2 1 3 299.10 386.38 3.69 0.146 3.09 1 3 4 42.05 68.24 3.65 0.062 2.18 -2 4 4 155.44 209.61 3.62 0.108 1.72 -1 3 4 77.54 112.10 3.49 0.079 2.23 3 0 2 338.01 265.49 3.40 0.121 2.51 -2 0 4 1332.23 1616.37 3.33 0.300 2.91 7 0 4 49.11 77.10 3.32 0.065 1.10 -2 2 6 183.78 138.53 3.28 0.088 1.99 -1 3 1 474.38 389.00 3.21 0.147 2.66 0 2 3 389.54 476.97 3.16 0.163 3.28 0 0 10 1664.73 1411.90 2.96 0.280 1.54 3 2 3 18.99 32.94 2.91 0.043 2.05 -3 3 2 520.07 435.85 2.86 0.156 1.93 1 3 7 184.74 146.85 2.85 0.090 1.68 -3 7 3 2.70 0.05 2.81 0.002 1.09 1 1 8 37.59 23.71 2.80 0.036 1.80 0 3 8 217.58 175.99 2.78 0.099 1.59 -4 2 5 89.79 65.56 2.77 0.060 1.63 -4 4 13 19.15 34.39 2.73 0.044 0.95 -3 1 1 517.10 614.28 2.73 0.185 2.59 0 4 7 12.95 24.06 2.72 0.037 1.53 -4 2 8 58.12 80.42 2.71 0.067 1.38 7 1 6 204.06 252.04 2.69 0.118 1.03 0 1 8 42.08 27.99 2.68 0.039 1.88 1 3 10 24.18 38.39 2.68 0.046 1.32 -5 4 13 160.38 204.94 2.67 0.107 0.90 -4 8 6 39.55 59.66 2.66 0.058 0.90 0 0 6 481.99 567.82 2.60 0.178 2.57 -2 2 1 3448.34 3942.30 2.60 0.468 2.93 3 1 1 0.76 5.43 2.59 0.017 2.53 -1 0 2 8180.04 9406.70 2.58 0.723 5.81 1 3 3 252.69 307.60 2.57 0.131 2.36 7 1 7 112.39 143.88 2.56 0.089 1.00 -3 4 4 133.71 166.98 2.55 0.096 1.56 -4 0 4 1180.53 1368.47 2.53 0.276 1.86 -1 8 9 134.42 169.15 2.45 0.097 0.90 -7 5 6 40.96 58.99 2.43 0.057 0.92 1 4 4 457.98 394.09 2.41 0.148 1.81 -4 1 1 65.86 86.82 2.41 0.069 1.99 1 2 5 69.42 90.59 2.41 0.071 2.35 -1 1 2 4467.51 5060.26 2.41 0.530 4.80 -2 8 9 86.88 114.97 2.41 0.080 0.89 2 9 1 574.63 486.76 2.40 0.164 0.92 Bond lengths and angles S11 - Distance Angles O12 1.4427 (0.0013) O11 1.4448 (0.0013) 116.26 (0.08) N12 1.5941 (0.0015) 114.14 (0.08) 105.66 (0.08) C14 1.7625 (0.0018) 107.55 (0.08) 107.45 (0.08) 105.06 (0.08) S11 - O12 O11 N12 S12 - Distance Angles C19 1.7365 (0.0022) C17 1.7431 (0.0018) 90.70 (0.09) S12 - C19 O11 - Distance Angles S11 1.4448 (0.0013) O11 - O12 - Distance Angles S11 1.4427 (0.0013) O12 - N11 - Distance Angles C11 1.4066 (0.0023) N11 - N12 - Distance Angles C17 1.3231 (0.0023) S11 1.5941 (0.0015) 119.62 (0.13) N12 - C17 N13 - Distance Angles C17 1.3384 (0.0024) C18 1.3807 (0.0025) 115.64 (0.16) N13 - C17 C11 - Distance Angles C16 1.3963 (0.0025) C12 1.3991 (0.0025) 119.23 (0.16) N11 1.4066 (0.0023) 121.59 (0.16) 119.14 (0.16) C11 - C16 C12 C12 - Distance Angles C13 1.3793 (0.0026) C11 1.3991 (0.0025) 120.61 (0.16) C12 - C13 C13 - Distance Angles C12 1.3793 (0.0026) C14 1.3938 (0.0025) 119.75 (0.16) C13 - C12 C14 - Distance Angles C15 1.3848 (0.0025) C13 1.3938 (0.0025) 120.08 (0.16) S11 1.7625 (0.0018) 121.38 (0.14) 118.54 (0.14) C14 - C15 C13 C15 - Distance Angles C14 1.3848 (0.0025) C16 1.3864 (0.0025) 120.33 (0.17) C15 - C14 C16 - Distance Angles C15 1.3864 (0.0025) C11 1.3963 (0.0025) 119.98 (0.17) C16 - C15 C17 - Distance Angles N12 1.3231 (0.0023) N13 1.3384 (0.0024) 120.53 (0.16) S12 1.7431 (0.0018) 130.32 (0.14) 109.12 (0.13) C17 - N12 N13 C18 - Distance Angles C19 1.3210 (0.0030) N13 1.3807 (0.0024) 112.98 (0.18) C18 - C19 C19 - Distance Angles C18 1.3210 (0.0030) S12 1.7365 (0.0021) 111.56 (0.16) C19 - C18 Selected torsion angles -39.22 ( 0.16) O12 - S11 - N12 - C17 -168.20 ( 0.13) O11 - S11 - N12 - C17 78.35 ( 0.15) C14 - S11 - N12 - C17 -1.59 ( 0.25) C16 - C11 - C12 - C13 -179.34 ( 0.16) N11 - C11 - C12 - C13 1.45 ( 0.26) C11 - C12 - C13 - C14 -0.82 ( 0.26) C12 - C13 - C14 - C15 178.72 ( 0.13) C12 - C13 - C14 - S11 -6.00 ( 0.16) O12 - S11 - C14 - C15 119.85 ( 0.15) O11 - S11 - C14 - C15 -127.96 ( 0.14) N12 - S11 - C14 - C15 174.47 ( 0.13) O12 - S11 - C14 - C13 -59.68 ( 0.15) O11 - S11 - C14 - C13 52.51 ( 0.15) N12 - S11 - C14 - C13 0.34 ( 0.26) C13 - C14 - C15 - C16 -179.18 ( 0.13) S11 - C14 - C15 - C16 -0.49 ( 0.25) C14 - C15 - C16 - C11 1.09 ( 0.25) C12 - C11 - C16 - C15 178.79 ( 0.15) N11 - C11 - C16 - C15 -164.09 ( 0.13) S11 - N12 - C17 - N13 17.93 ( 0.23) S11 - N12 - C17 - S12 -179.19 ( 0.16) C18 - N13 - C17 - N12 -0.82 ( 0.19) C18 - N13 - C17 - S12 178.96 ( 0.18) C19 - S12 - C17 - N12 0.80 ( 0.14) C19 - S12 - C17 - N13 0.36 ( 0.25) C17 - N13 - C18 - C19 0.29 ( 0.24) N13 - C18 - C19 - S12 -0.63 ( 0.18) C17 - S12 - C19 - C18 Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.89(2) 2.13(3) 3.001(2) 165(2) N11-H10...O11_$1 0.85(2) 2.19(2) 2.989(2) 157.8(19) N11-H11...O11_$2 0.89(2) 1.98(2) 2.845(2) 166(2) 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)