+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + shelxl started at 18:57:25 on 23-Mar-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh067 in P2(1) New: P21212 CELL 0.71073 9.6365 15.3873 4.5670 90.000 90.000 90.000 ZERR 2.00 0.0003 0.0005 0.0001 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM 1/2 - X, 1/2 + Y, - Z SFAC C H N O I UNIT 26 20 4 2 4 V = 677.19 F(000) = 432.0 Mu = 4.63 mm-1 Cell Wt = 928.06 Rho = 2.276 MERG 2 OMIT -3.00 55.00 TWIN BASF 0.26339 EQIV $1 x, y, z-1 HTAB N1 O1_$1 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 SIZE 0.06 0.08 0.50 ACTA HTAB 2.00000 BOND $H WGHT 0.00000 0.46010 L.S. 6 TEMP -153.00 FVAR 0.53349 C1 1 0.133036 0.135210 0.690480 11.00000 0.01539 0.01613 = 0.01267 -0.00140 0.00246 -0.00054 C2 1 0.108321 0.219212 0.584771 11.00000 0.01609 0.01505 = 0.01679 -0.00069 -0.00087 0.00179 AFIX 43 H2 2 0.038200 0.229254 0.442523 11.00000 -1.20000 AFIX 0 C3 1 0.187816 0.287720 0.690858 11.00000 0.01862 0.01362 = 0.02082 -0.00043 0.00448 -0.00032 C4 1 0.290884 0.274610 0.899645 11.00000 0.01615 0.01898 = 0.02013 -0.00539 0.00348 -0.00335 AFIX 43 H4 2 0.344650 0.321890 0.970525 11.00000 -1.20000 AFIX 0 C5 1 0.313294 0.190807 1.001940 11.00000 0.01861 0.02719 = 0.01784 -0.00208 -0.00273 -0.00003 AFIX 43 H5 2 0.383115 0.180856 1.144914 11.00000 -1.20000 AFIX 0 C6 1 0.235527 0.121337 0.899060 11.00000 0.02098 0.01822 = 0.01619 -0.00147 -0.00032 0.00044 AFIX 43 H6 2 0.252360 0.064393 0.971164 11.00000 -1.20000 AFIX 0 C7 1 0.000000 0.000000 0.732575 10.50000 0.01902 0.01170 = 0.01411 0.00000 0.00000 -0.00221 N1 3 0.054905 0.066501 0.570628 11.00000 0.02142 0.01314 = 0.01124 -0.00097 -0.00073 -0.00266 O1 4 0.000000 0.000000 1.002791 10.50000 0.03377 0.02857 = 0.01201 0.00000 0.00000 -0.01398 I1 5 0.147016 0.413683 0.535946 11.00000 0.02675 0.01401 = 0.03138 0.00177 0.00063 -0.00203 H1N 2 0.035847 0.062803 0.386654 11.00000 0.01784 HKLF 4 1.0 0.00 -1.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 Covalent radii and connectivity table for 2008lsh067 in P2(1) New: P21212 C 0.770 H 0.320 N 0.700 O 0.660 I 1.330 C1 - C6 C2 N1 C2 - C3 C1 C3 - C2 C4 I1 C4 - C5 C3 C5 - C6 C4 C6 - C5 C1 C7 - O1 N1_$2 N1 N1 - C7 C1 O1 - C7 I1 - C3 Operators for generating equivalent atoms: $1 x, y, z-1 $2 -x, -y, z 6708 Reflections read, of which 33 rejected -12 =< h =< 12, -19 =< k =< 19, -5 =< l =< 5, Max. 2-theta = 54.98 0 Systematic absence violations 0 Inconsistent equivalents 1537 Unique reflections, of which 0 suppressed R(int) = 0.0334 R(sigma) = 0.0304 Friedel opposites not merged Maximum memory for data reduction = 1088 / 15061 Special position constraints for C7 x = 0.0000 y = 0.0000 U23 = 0 U13 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof Special position constraints for O1 x = 0.0000 y = 0.0000 U23 = 0 U13 = 0 sof = 0.50000 Input constraints retained (at least in part) for sof 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 = 1326 / 118045 wR2 = 0.0400 before cycle 1 for 1537 data and 88 / 88 parameters Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.018 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.084; Restrained GooF = 1.084 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 0.46 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.53339 0.00060 -0.170 OSF 2 0.26396 0.02814 0.020 BASF 1 Mean shift/esd = 0.075 Maximum = 0.281 for U12 C7 Max. shift = 0.002 A for H1N Max. dU =-0.001 for H1N Least-squares cycle 2 Maximum vector length = 511 Memory required = 1326 / 118045 wR2 = 0.0401 before cycle 2 for 1537 data and 88 / 88 parameters Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.085; Restrained GooF = 1.085 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 0.46 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.53339 0.00061 0.013 OSF 2 0.26424 0.02818 0.010 BASF 1 Mean shift/esd = 0.026 Maximum = 0.085 for U12 C7 Max. shift = 0.001 A for H1N Max. dU = 0.000 for H1N Least-squares cycle 3 Maximum vector length = 511 Memory required = 1326 / 118045 wR2 = 0.0401 before cycle 3 for 1537 data and 88 / 88 parameters Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.084; Restrained GooF = 1.084 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 0.46 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.53340 0.00061 0.004 OSF 2 0.26428 0.02817 0.001 BASF 1 Mean shift/esd = 0.002 Maximum = 0.008 for z H1N Max. shift = 0.000 A for H1N Max. dU = 0.000 for H1N Least-squares cycle 4 Maximum vector length = 511 Memory required = 1326 / 118045 wR2 = 0.0401 before cycle 4 for 1537 data and 88 / 88 parameters Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.084; Restrained GooF = 1.084 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 0.46 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.53340 0.00061 -0.001 OSF 2 0.26428 0.02816 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = 0.002 for y H1N Max. shift = 0.000 A for H1N Max. dU = 0.000 for H1N Least-squares cycle 5 Maximum vector length = 511 Memory required = 1326 / 118045 wR2 = 0.0401 before cycle 5 for 1537 data and 88 / 88 parameters Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.084; Restrained GooF = 1.084 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 0.46 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.53340 0.00061 0.001 OSF 2 0.26428 0.02815 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.001 for y I1 Max. shift = 0.000 A for H1N Max. dU = 0.000 for H1N Least-squares cycle 6 Maximum vector length = 511 Memory required = 1326 / 118045 wR2 = 0.0401 before cycle 6 for 1537 data and 88 / 88 parameters Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.084; Restrained GooF = 1.084 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 0.46 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.53340 0.00061 0.000 OSF 2 0.26428 0.02816 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.001 for y I1 Max. shift = 0.000 A for H1N Max. dU = 0.000 for H1N Largest correlation matrix elements 0.611 U33 I1 / OSF 0.588 U22 I1 / OSF 0.583 U11 I1 / OSF Idealized hydrogen atom generation before cycle 7 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2 0.0382 0.2292 0.4426 43 0.950 0.000 C2 C3 C1 H4 0.3447 0.3219 0.9704 43 0.950 0.000 C4 C5 C3 H5 0.3831 0.1809 1.1450 43 0.950 0.000 C5 C6 C4 H6 0.2524 0.0644 0.9710 43 0.950 0.000 C6 C5 C1 2008lsh067 in P2(1) New: P21212 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.13310 0.13524 0.69048 1.00000 0.01575 0.01628 0.01256 -0.00149 0.00273 -0.00048 0.01486 0.00458 0.00028 0.00017 0.00056 0.00000 0.00127 0.00129 0.00118 0.00097 0.00119 0.00111 0.00052 C2 0.10831 0.21918 0.58482 1.00000 0.01588 0.01517 0.01676 -0.00080 -0.00072 0.00180 0.01594 0.00468 0.00026 0.00017 0.00063 0.00000 0.00115 0.00127 0.00129 0.00105 0.00104 0.00097 0.00053 H2 0.03817 0.22920 0.44262 1.00000 0.01912 0.00000 0.00000 C3 0.18781 0.28774 0.69091 1.00000 0.01866 0.01347 0.02092 -0.00043 0.00460 -0.00030 0.01768 0.00504 0.00028 0.00018 0.00066 0.00000 0.00131 0.00133 0.00140 0.00109 0.00110 0.00107 0.00058 C4 0.29089 0.27458 0.89962 1.00000 0.01629 0.01903 0.02003 -0.00556 0.00349 -0.00351 0.01845 0.00478 0.00027 0.00019 0.00063 0.00000 0.00121 0.00137 0.00141 0.00115 0.00114 0.00106 0.00057 H4 0.34470 0.32185 0.97043 1.00000 0.02214 0.00000 0.00000 C5 0.31330 0.19084 1.00195 1.00000 0.01836 0.02747 0.01791 -0.00201 -0.00262 0.00021 0.02124 0.00506 0.00028 0.00019 0.00071 0.00000 0.00126 0.00150 0.00151 0.00124 0.00112 0.00112 0.00062 H5 0.38307 0.18091 1.14504 1.00000 0.02549 0.00000 0.00000 C6 0.23557 0.12134 0.89896 1.00000 0.02111 0.01807 0.01617 -0.00161 -0.00022 0.00044 0.01845 0.00476 0.00029 0.00018 0.00060 0.00000 0.00135 0.00134 0.00138 0.00110 0.00120 0.00109 0.00059 H6 0.25244 0.06439 0.97096 1.00000 0.02214 0.00000 0.00000 C7 0.00000 0.00000 0.73281 0.50000 0.01903 0.01189 0.01401 0.00000 0.00000 -0.00164 0.01498 0.00406 0.00000 0.00000 0.00089 0.00000 0.00185 0.00187 0.00191 0.00000 0.00000 0.00157 0.00078 N1 0.05487 0.06647 0.57061 1.00000 0.02141 0.01325 0.01119 -0.00095 -0.00083 -0.00289 0.01528 0.00371 0.00024 0.00014 0.00049 0.00000 0.00109 0.00114 0.00102 0.00088 0.00104 0.00093 0.00046 O1 0.00000 0.00000 1.00283 0.50000 0.03368 0.02832 0.01222 0.00000 0.00000 -0.01406 0.02474 0.00309 0.00000 0.00000 0.00068 0.00000 0.00156 0.00160 0.00152 0.00000 0.00000 0.00129 0.00068 I1 0.14701 0.41368 0.53594 1.00000 0.02677 0.01400 0.03138 0.00177 0.00064 -0.00204 0.02405 0.00033 0.00002 0.00001 0.00004 0.00000 0.00011 0.00010 0.00011 0.00007 0.00008 0.00008 0.00007 H1N 0.03611 0.06275 0.38695 1.00000 0.01632 0.04421 0.00318 0.00204 0.00413 0.00000 0.00836 Final Structure Factor Calculation for 2008lsh067 in P2(1) New: P21212 Total number of l.s. parameters = 88 Maximum vector length = 511 Memory required = 1240 / 26068 wR2 = 0.0401 before cycle 7 for 1537 data and 2 / 88 parameters Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. rms sigma 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 rms deviation 0.000 0.020 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.084; Restrained GooF = 1.084 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 0.46 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0175 for 1520 Fo > 4sig(Fo) and 0.0183 for all 1537 data wR2 = 0.0401, GooF = S = 1.084, Restrained GooF = 1.084 for all data Occupancy sum of asymmetric unit = 9.00 for non-hydrogen and 5.00 for hydrogen atoms Principal mean square atomic displacements U 0.0181 0.0157 0.0108 C1 0.0182 0.0160 0.0137 C2 0.0246 0.0151 0.0134 C3 0.0273 0.0142 0.0138 C4 0.0279 0.0205 0.0153 C5 0.0212 0.0189 0.0153 C6 0.0194 0.0140 0.0115 C7 0.0224 0.0130 0.0105 N1 0.0453 0.0167 0.0122 O1 0.0316 0.0271 0.0135 I1 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.065 0.092 0.113 0.136 0.157 0.182 0.218 0.260 0.346 1.000 Number in group 156. 159. 149. 154. 151. 154. 153. 156. 150. 155. GooF 1.426 1.234 1.089 1.067 1.044 1.099 1.017 1.011 0.928 0.793 K 1.000 1.002 0.997 0.989 1.000 0.993 1.003 1.004 1.006 1.002 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.97 1.05 1.15 1.32 1.65 inf Number in group 158. 150. 156. 162. 143. 153. 157. 151. 152. 155. GooF 1.205 1.005 1.079 1.224 1.012 1.037 1.027 0.949 1.036 1.206 K 0.989 1.007 1.000 1.012 1.003 1.000 1.006 1.005 1.003 0.999 R1 0.051 0.034 0.029 0.028 0.018 0.017 0.014 0.011 0.010 0.009 Recommended weighting scheme: WGHT 0.0000 0.4647 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 3 1 13.22 34.40 4.04 0.032 3.41 3 6 0 1204.38 1077.11 3.84 0.177 2.00 -2 14 3 857.85 1047.26 3.67 0.174 0.88 5 5 0 253.05 203.43 3.58 0.077 1.63 5 6 5 -18.49 46.86 3.56 0.037 0.79 4 7 5 322.02 440.91 3.42 0.113 0.80 0 3 2 9.29 0.12 3.27 0.002 2.09 1 8 5 527.92 688.72 3.23 0.141 0.82 7 6 0 44.35 26.82 3.06 0.028 1.21 1 6 0 92.70 63.51 2.96 0.043 2.48 8 1 0 1547.36 1678.47 2.92 0.221 1.20 -1 13 2 774.77 875.42 2.81 0.159 1.04 6 14 0 147.25 201.34 2.76 0.076 0.91 1 14 2 3453.66 3783.67 2.74 0.331 0.99 -5 15 2 528.40 636.15 2.74 0.136 0.84 -6 17 1 79.01 135.39 2.73 0.063 0.78 1 0 2 4607.14 4297.08 2.73 0.353 2.22 2 3 5 326.70 483.37 2.71 0.118 0.88 0 5 1 62.42 84.47 2.70 0.050 2.55 11 3 0 110.75 140.57 2.67 0.064 0.86 -4 6 5 68.66 98.23 2.65 0.053 0.81 0 7 2 765.07 837.58 2.64 0.156 1.58 -4 4 1 3090.85 3274.50 2.61 0.308 1.86 -1 14 3 1191.80 1358.97 2.60 0.199 0.89 3 5 5 274.82 346.58 2.57 0.100 0.84 -5 11 2 14.86 4.11 2.53 0.011 1.01 -2 6 1 271.42 308.26 2.53 0.095 2.03 9 10 0 2822.66 2587.25 2.48 0.274 0.88 11 0 2 119.26 165.33 2.46 0.069 0.82 -8 3 3 1444.21 1303.50 2.44 0.195 0.93 -6 6 4 355.36 297.08 2.44 0.093 0.87 -9 6 2 182.48 147.80 2.40 0.066 0.91 -5 18 1 204.70 264.34 2.39 0.088 0.77 9 12 2 110.47 164.94 2.37 0.069 0.77 11 4 0 596.64 522.05 2.35 0.123 0.85 8 7 4 295.87 369.18 2.34 0.104 0.78 -5 12 3 93.19 121.87 2.32 0.059 0.87 9 0 4 310.36 219.46 2.30 0.080 0.78 -4 11 4 908.23 807.08 2.30 0.153 0.83 0 14 3 30.84 18.70 2.30 0.023 0.89 3 0 4 1948.78 1820.51 2.30 0.230 1.08 5 4 3 2969.27 2788.30 2.29 0.285 1.14 4 5 0 86.36 104.54 2.26 0.055 1.90 12 4 0 -6.90 4.40 2.26 0.011 0.79 6 12 3 1069.03 929.50 2.26 0.164 0.84 0 7 1 2672.76 2502.87 2.22 0.270 1.98 -6 10 3 640.63 571.17 2.21 0.129 0.90 4 2 0 950.54 1014.18 2.19 0.172 2.30 2 10 0 588.16 642.68 2.19 0.137 1.47 4 8 5 252.47 318.52 2.17 0.096 0.78 Bond lengths and angles C1 - Distance Angles C6 1.3883 (0.0038) C2 1.3993 (0.0037) 120.00 (0.25) N1 1.4098 (0.0033) 122.08 (0.24) 117.88 (0.24) C1 - C6 C2 C2 - Distance Angles C3 1.3909 (0.0040) C1 1.3993 (0.0037) 119.08 (0.25) H2 0.9500 120.46 120.46 C2 - C3 C1 C3 - Distance Angles C2 1.3909 (0.0040) C4 1.3915 (0.0040) 121.43 (0.26) I1 2.1002 (0.0028) 118.64 (0.20) 119.92 (0.21) C3 - C2 C4 C4 - Distance Angles C5 1.3875 (0.0041) C3 1.3915 (0.0040) 118.48 (0.26) H4 0.9500 120.76 120.76 C4 - C5 C3 C5 - Distance Angles C6 1.3878 (0.0040) C4 1.3875 (0.0041) 121.16 (0.26) H5 0.9500 119.42 119.42 C5 - C6 C4 C6 - Distance Angles C5 1.3878 (0.0040) C1 1.3883 (0.0038) 119.84 (0.26) H6 0.9500 120.08 120.08 C6 - C5 C1 C7 - Distance Angles O1 1.2331 (0.0053) N1_$2 1.3691 (0.0031) 122.76 (0.17) N1 1.3691 (0.0031) 122.76 (0.17) 114.49 (0.33) C7 - O1 N1_$2 N1 - Distance Angles C7 1.3691 (0.0031) C1 1.4098 (0.0033) 123.85 (0.23) H1N 0.8599 (0.0176) 113.38 (2.17) 122.76 (2.16) N1 - C7 C1 O1 - Distance Angles C7 1.2331 (0.0053) O1 - I1 - Distance Angles C3 2.1002 (0.0028) I1 - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.860(18) 2.03(2) 2.837(4) 155(3) N1-H1N...O1_$1 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)