+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2008lsh010 started at 15:15:08 on 23-Jun-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh010 in Pbca CELL 0.71073 11.9225 7.2026 17.4291 90.000 90.000 90.000 ZERR 8.00 0.0007 0.0002 0.0010 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 64 80 16 8 V = 1496.69 F(000) = 640.0 Mu = 0.09 mm-1 Cell Wt = 1201.44 Rho = 1.333 MERG 2 OMIT -3.00 55.00 OMIT 0 2 0 FMAP 2 PLAN 5 ACTA EQIV $1 x+1/2, y, -z+3/2 EQIV $2 x, -y+1/2, z+1/2 HTAB N1 N2_$1 HTAB N2 O1_$2 HTAB SIZE 0.12 0.08 0.08 DFIX 0.9 0.02 N2 H2AN N2 H2BN BOND $H L.S. 6 TEMP -153.00 WGHT 0.0462 0.4506 EXTI 0.016179 FVAR 0.81547 C1 1 0.694048 0.258025 0.672810 11.00000 0.01785 0.02121 = 0.02190 -0.00050 0.00146 -0.00258 C2 1 0.588318 0.339354 0.665665 11.00000 0.02077 0.02158 = 0.02347 0.00404 -0.00398 -0.00318 AFIX 43 H2 2 0.559527 0.368192 0.616258 11.00000 -1.20000 AFIX 0 C3 1 0.525249 0.378126 0.730496 11.00000 0.01480 0.02203 = 0.02723 0.00169 -0.00134 -0.00142 AFIX 43 H3 2 0.453107 0.432530 0.725007 11.00000 -1.20000 AFIX 0 C4 1 0.566137 0.338427 0.803838 11.00000 0.01785 0.01888 = 0.02546 0.00089 0.00080 -0.00303 C5 1 0.670562 0.252560 0.810091 11.00000 0.01966 0.02215 = 0.02363 0.00313 -0.00277 -0.00198 AFIX 43 H5 2 0.698845 0.220841 0.859334 11.00000 -1.20000 AFIX 0 C6 1 0.733565 0.212954 0.745305 11.00000 0.01703 0.02054 = 0.02547 -0.00043 -0.00305 -0.00001 AFIX 43 H6 2 0.804528 0.154349 0.750600 11.00000 -1.20000 AFIX 0 C7 1 0.738546 0.177254 0.537482 11.00000 0.02314 0.02227 = 0.02433 0.00200 -0.00055 0.00004 C8 1 0.837313 0.156834 0.483660 11.00000 0.02834 0.03641 = 0.02465 -0.00117 0.00076 0.00370 AFIX 137 H8A 2 0.818799 0.067044 0.443357 11.00000 -1.50000 H8B 2 0.902734 0.112909 0.512459 11.00000 -1.50000 H8C 2 0.854392 0.277321 0.460296 11.00000 -1.50000 AFIX 0 N1 3 0.766897 0.227407 0.609253 11.00000 0.01734 0.02790 = 0.02147 -0.00088 -0.00169 -0.00098 AFIX 43 H1 2 0.838968 0.243174 0.617984 11.00000 -1.20000 AFIX 0 N2 3 0.501037 0.375902 0.869741 11.00000 0.01996 0.03028 = 0.02449 -0.00097 0.00159 0.00240 O1 4 0.640921 0.151382 0.516294 11.00000 0.02685 0.04284 = 0.02681 -0.00368 -0.00487 -0.00457 H2BN 2 0.463545 0.483236 0.866819 11.00000 0.04015 H2AN 2 0.544725 0.375013 0.912216 11.00000 0.04008 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 Covalent radii and connectivity table for 2008lsh010 in Pbca C 0.770 H 0.320 N 0.700 O 0.660 C1 - C6 C2 N1 C2 - C3 C1 C3 - C2 C4 C4 - C5 C3 N2 C5 - C6 C4 C6 - C5 C1 C7 - O1 N1 C8 C8 - C7 N1 - C7 C1 N2 - C4 O1 - C7 Operators for generating equivalent atoms: $1 x+1/2, y, -z+3/2 $2 x, -y+1/2, z+1/2 10907 Reflections read, of which 889 rejected -13 =< h =< 15, -9 =< k =< 8, -22 =< l =< 20, Max. 2-theta = 54.99 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 4 8 3 0.36 0.35 4 2.12 1 Inconsistent equivalents 1716 Unique reflections, of which 0 suppressed R(int) = 0.0834 R(sigma) = 0.0690 Friedel opposites merged Maximum memory for data reduction = 1342 / 17282 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 = 1641 / 141740 wR2 = 0.1227 before cycle 1 for 1716 data and 110 / 110 parameters Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 2. 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 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.037; Restrained GooF = 1.036 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0462 * P )^2 + 0.45 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.81567 0.00297 0.066 OSF 2 0.01653 0.00299 0.117 EXTI Mean shift/esd = 0.192 Maximum = -0.678 for U11 C6 Max. shift = 0.009 A for H2BN Max. dU = 0.002 for H2AN Least-squares cycle 2 Maximum vector length = 511 Memory required = 1641 / 141740 wR2 = 0.1224 before cycle 2 for 1716 data and 110 / 110 parameters Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 2. 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 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.035; Restrained GooF = 1.035 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0462 * P )^2 + 0.45 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.81550 0.00296 -0.056 OSF 2 0.01667 0.00300 0.049 EXTI Mean shift/esd = 0.064 Maximum = 0.246 for U11 C8 Max. shift = 0.004 A for H2BN Max. dU = 0.001 for H2AN Least-squares cycle 3 Maximum vector length = 511 Memory required = 1641 / 141740 wR2 = 0.1223 before cycle 3 for 1716 data and 110 / 110 parameters Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 2. 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 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.035; Restrained GooF = 1.034 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0462 * P )^2 + 0.45 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.81551 0.00296 0.004 OSF 2 0.01669 0.00301 0.005 EXTI Mean shift/esd = 0.004 Maximum = 0.017 for U11 C8 Max. shift = 0.000 A for H2BN Max. dU = 0.000 for H2AN Least-squares cycle 4 Maximum vector length = 511 Memory required = 1641 / 141740 wR2 = 0.1223 before cycle 4 for 1716 data and 110 / 110 parameters Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 2. 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 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.035; Restrained GooF = 1.034 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0462 * P )^2 + 0.45 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.81554 0.00296 0.008 OSF 2 0.01669 0.00301 0.000 EXTI Mean shift/esd = 0.001 Maximum = 0.008 for OSF Max. shift = 0.000 A for H8A Max. dU = 0.000 for H2BN Least-squares cycle 5 Maximum vector length = 511 Memory required = 1641 / 141740 wR2 = 0.1223 before cycle 5 for 1716 data and 110 / 110 parameters Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 2. 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 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.035; Restrained GooF = 1.034 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0462 * P )^2 + 0.45 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.81554 0.00296 0.000 OSF 2 0.01669 0.00301 0.000 EXTI Mean shift/esd = 0.000 Maximum = -0.002 for tors H8A Max. shift = 0.000 A for H8B Max. dU = 0.000 for H2AN Least-squares cycle 6 Maximum vector length = 511 Memory required = 1641 / 141740 wR2 = 0.1223 before cycle 6 for 1716 data and 110 / 110 parameters Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 2. 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 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.035; Restrained GooF = 1.034 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0462 * P )^2 + 0.45 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.81554 0.00296 0.000 OSF 2 0.01669 0.00301 0.000 EXTI Mean shift/esd = 0.000 Maximum = 0.000 for tors H8A Max. shift = 0.000 A for H8C Max. dU = 0.000 for H2BN Largest correlation matrix elements 0.529 EXTI / OSF Idealized hydrogen atom generation before cycle 7 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2 0.5594 0.3680 0.6163 43 0.950 0.000 C2 C3 C1 H3 0.4532 0.4326 0.7251 43 0.950 0.000 C3 C2 C4 H5 0.6988 0.2208 0.8593 43 0.950 0.000 C5 C6 C4 H6 0.8045 0.1542 0.7506 43 0.950 0.000 C6 C5 C1 H8A 0.8188 0.0670 0.4434 137 0.980 0.000 C8 C7 H8A H8B 0.9028 0.1132 0.5124 137 0.980 0.000 C8 C7 H8A H8C 0.8543 0.2774 0.4602 137 0.980 0.000 C8 C7 H8A H1 0.8390 0.2432 0.6180 43 0.880 0.000 N1 C7 C1 2008lsh010 in Pbca ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.69407 0.25807 0.67279 1.00000 0.01764 0.02076 0.02189 -0.00054 0.00110 -0.00249 0.02010 0.00290 0.00015 0.00023 0.00010 0.00000 0.00094 0.00091 0.00095 0.00067 0.00073 0.00067 0.00041 C2 0.58829 0.33927 0.66568 1.00000 0.02046 0.02138 0.02326 0.00377 -0.00385 -0.00321 0.02170 0.00296 0.00015 0.00022 0.00010 0.00000 0.00097 0.00089 0.00094 0.00070 0.00079 0.00068 0.00042 H2 0.55942 0.36796 0.61628 1.00000 0.02604 0.00000 0.00000 C3 0.52530 0.37814 0.73054 1.00000 0.01493 0.02198 0.02743 0.00196 -0.00123 -0.00106 0.02145 0.00295 0.00015 0.00023 0.00010 0.00000 0.00094 0.00089 0.00102 0.00068 0.00075 0.00068 0.00042 H3 0.45318 0.43264 0.72506 1.00000 0.02574 0.00000 0.00000 C4 0.56615 0.33847 0.80384 1.00000 0.01748 0.01901 0.02476 0.00088 0.00070 -0.00313 0.02042 0.00293 0.00015 0.00023 0.00010 0.00000 0.00096 0.00086 0.00098 0.00069 0.00071 0.00065 0.00042 C5 0.67050 0.25257 0.81007 1.00000 0.01947 0.02185 0.02311 0.00312 -0.00238 -0.00196 0.02148 0.00299 0.00015 0.00023 0.00010 0.00000 0.00100 0.00094 0.00093 0.00069 0.00072 0.00069 0.00042 H5 0.69878 0.22080 0.85931 1.00000 0.02577 0.00000 0.00000 C6 0.73353 0.21292 0.74526 1.00000 0.01618 0.02049 0.02535 -0.00046 -0.00314 0.00042 0.02067 0.00291 0.00015 0.00023 0.00010 0.00000 0.00093 0.00088 0.00099 0.00072 0.00074 0.00066 0.00041 H6 0.80447 0.15424 0.75056 1.00000 0.02481 0.00000 0.00000 C7 0.73863 0.17733 0.53742 1.00000 0.02383 0.02187 0.02437 0.00178 -0.00082 -0.00017 0.02336 0.00321 0.00016 0.00025 0.00010 0.00000 0.00105 0.00094 0.00099 0.00071 0.00079 0.00069 0.00044 C8 0.83731 0.15692 0.48363 1.00000 0.02937 0.03573 0.02436 -0.00122 0.00047 0.00365 0.02982 0.00351 0.00017 0.00027 0.00011 0.00000 0.00117 0.00112 0.00101 0.00078 0.00086 0.00081 0.00048 H8A 0.81882 0.06699 0.44337 1.00000 0.04473 0.00000 0.00000 H8B 0.90276 0.11317 0.51243 1.00000 0.04473 0.00000 0.00000 H8C 0.85431 0.27736 0.46020 1.00000 0.04473 0.00000 0.00000 N1 0.76689 0.22747 0.60925 1.00000 0.01716 0.02789 0.02132 -0.00107 -0.00197 -0.00095 0.02212 0.00248 0.00012 0.00020 0.00008 0.00000 0.00081 0.00084 0.00084 0.00060 0.00061 0.00061 0.00039 H1 0.83895 0.24323 0.61801 1.00000 0.02655 0.00000 0.00000 N2 0.50108 0.37581 0.86978 1.00000 0.02000 0.03002 0.02470 -0.00089 0.00154 0.00251 0.02491 0.00286 0.00014 0.00022 0.00009 0.00000 0.00087 0.00091 0.00091 0.00065 0.00068 0.00065 0.00040 O1 0.64092 0.15143 0.51635 1.00000 0.02656 0.04311 0.02693 -0.00357 -0.00494 -0.00439 0.03220 0.00223 0.00011 0.00019 0.00008 0.00000 0.00082 0.00085 0.00075 0.00058 0.00061 0.00058 0.00039 H2BN 0.46263 0.48221 0.86680 1.00000 0.04045 0.03704 0.00174 0.00242 0.00121 0.00000 0.00659 H2AN 0.54427 0.37470 0.91254 1.00000 0.04339 0.03184 0.00179 0.00294 0.00105 0.00000 0.00672 Final Structure Factor Calculation for 2008lsh010 in Pbca Total number of l.s. parameters = 110 Maximum vector length = 511 Memory required = 1531 / 22995 wR2 = 0.1223 before cycle 7 for 1716 data and 0 / 110 parameters Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 2. 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 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.035; Restrained GooF = 1.034 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0462 * P )^2 + 0.45 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0512 for 1195 Fo > 4sig(Fo) and 0.0871 for all 1716 data wR2 = 0.1223, GooF = S = 1.035, Restrained GooF = 1.034 for all data Occupancy sum of asymmetric unit = 11.00 for non-hydrogen and 10.00 for hydrogen atoms Principal mean square atomic displacements U 0.0231 0.0211 0.0162 C1 0.0291 0.0185 0.0175 C2 0.0282 0.0214 0.0147 C3 0.0249 0.0214 0.0149 C4 0.0269 0.0193 0.0182 C5 0.0264 0.0204 0.0152 C6 0.0257 0.0235 0.0209 C7 0.0375 0.0279 0.0241 C8 0.0281 0.0220 0.0162 N1 0.0307 0.0252 0.0189 N2 0.0445 0.0317 0.0204 O1 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.011 0.021 0.031 0.044 0.056 0.070 0.090 0.121 0.175 1.000 Number in group 180. 180. 159. 183. 160. 168. 173. 170. 175. 168. GooF 1.008 0.984 1.080 1.049 1.104 1.028 1.131 0.997 0.938 1.028 K 3.929 1.465 1.224 0.982 0.981 1.021 1.012 0.998 1.009 1.012 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.04 1.15 1.31 1.64 inf Number in group 173. 178. 164. 174. 171. 169. 173. 176. 165. 173. GooF 0.946 0.931 1.093 1.017 1.003 1.089 1.053 0.971 1.078 1.157 K 1.083 1.084 1.054 1.010 1.009 0.992 1.005 1.021 1.025 1.006 R1 0.223 0.217 0.172 0.152 0.103 0.081 0.057 0.045 0.048 0.033 Recommended weighting scheme: WGHT 0.0381 0.5686 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) 6 2 14 81.67 134.63 4.00 0.087 1.01 10 3 13 6.35 36.66 3.12 0.046 0.84 5 0 14 0.03 28.34 3.11 0.040 1.10 2 6 14 120.49 60.28 2.96 0.059 0.86 2 5 4 15.79 4.33 2.92 0.016 1.33 9 5 4 31.19 6.97 2.92 0.020 0.95 6 7 3 105.09 139.25 2.91 0.089 0.90 6 1 13 61.75 36.15 2.86 0.045 1.10 9 2 15 30.47 69.54 2.81 0.063 0.85 11 3 5 716.76 586.18 2.78 0.182 0.95 6 2 18 -11.60 19.30 2.77 0.033 0.85 2 1 8 1667.08 1442.76 2.76 0.286 1.97 6 6 7 26.64 12.83 2.74 0.027 0.95 10 4 0 20.01 0.01 2.71 0.001 0.99 8 6 12 37.32 8.54 2.68 0.022 0.79 6 3 2 32.42 18.19 2.67 0.032 1.51 4 1 12 79.65 111.37 2.64 0.080 1.28 6 7 6 12.59 26.95 2.60 0.039 0.87 5 1 14 122.19 159.89 2.59 0.095 1.09 3 2 13 19.85 37.52 2.58 0.046 1.20 3 4 4 21.64 9.16 2.55 0.023 1.54 3 5 15 146.66 107.87 2.50 0.078 0.88 7 7 4 75.49 114.98 2.48 0.081 0.86 11 2 12 139.35 92.96 2.48 0.073 0.84 10 1 12 12.85 27.37 2.45 0.039 0.91 3 2 6 20.19 9.00 2.44 0.023 1.97 4 1 0 124.31 157.53 2.43 0.095 2.75 7 5 14 92.90 44.20 2.41 0.050 0.82 6 3 10 141.84 110.03 2.40 0.079 1.15 13 1 11 133.45 71.40 2.40 0.064 0.79 7 1 14 92.75 59.35 2.40 0.058 1.00 1 1 10 38.41 59.78 2.37 0.058 1.68 0 0 22 11.94 59.12 2.37 0.058 0.79 2 7 3 89.14 115.34 2.35 0.081 1.00 7 5 16 226.02 154.36 2.33 0.094 0.77 8 7 1 1.74 17.12 2.32 0.031 0.85 13 3 4 -9.92 10.97 2.31 0.025 0.84 1 2 11 25.47 12.56 2.30 0.027 1.44 12 3 2 53.20 87.39 2.30 0.070 0.91 4 2 16 17.83 0.04 2.29 0.001 0.98 3 4 3 11.35 3.43 2.28 0.014 1.58 1 2 4 586.04 668.10 2.27 0.195 2.70 3 3 13 80.96 104.55 2.26 0.077 1.12 0 2 22 124.30 70.18 2.24 0.063 0.77 0 4 9 1411.71 1226.25 2.24 0.264 1.32 0 0 10 354.37 265.36 2.24 0.123 1.74 3 0 4 302.63 356.14 2.22 0.142 2.94 0 2 3 546.21 627.33 2.21 0.189 3.06 6 4 5 615.40 537.19 2.21 0.175 1.25 7 4 15 84.65 48.14 2.20 0.052 0.85 Bond lengths and angles C1 - Distance Angles C6 1.3866 (0.0024) C2 1.3956 (0.0025) 119.07 (0.16) N1 1.4243 (0.0022) 117.72 (0.16) 123.14 (0.15) C1 - C6 C2 C2 - Distance Angles C3 1.3858 (0.0025) C1 1.3956 (0.0025) 120.13 (0.16) H2 0.9500 119.93 119.93 C2 - C3 C1 C3 - Distance Angles C2 1.3858 (0.0025) C4 1.3968 (0.0024) 121.05 (0.17) H3 0.9500 119.48 119.48 C3 - C2 C4 C4 - Distance Angles C5 1.3937 (0.0025) C3 1.3968 (0.0024) 118.25 (0.16) N2 1.4125 (0.0023) 120.76 (0.16) 120.91 (0.17) C4 - C5 C3 C5 - Distance Angles C6 1.3864 (0.0024) C4 1.3937 (0.0025) 120.79 (0.16) H5 0.9500 119.61 119.61 C5 - C6 C4 C6 - Distance Angles C5 1.3864 (0.0024) C1 1.3866 (0.0024) 120.66 (0.17) H6 0.9500 119.67 119.67 C6 - C5 C1 C7 - Distance Angles O1 1.2356 (0.0022) N1 1.3460 (0.0023) 123.57 (0.17) C8 1.5115 (0.0026) 122.34 (0.17) 114.10 (0.16) C7 - O1 N1 C8 - Distance Angles C7 1.5115 (0.0026) H8A 0.9800 109.47 H8B 0.9800 109.47 109.47 H8C 0.9800 109.47 109.47 109.47 C8 - C7 H8A H8B N1 - Distance Angles C7 1.3460 (0.0023) C1 1.4243 (0.0022) 127.75 (0.15) H1 0.8800 116.13 116.13 N1 - C7 C1 N2 - Distance Angles C4 1.4125 (0.0023) H2BN 0.8945 (0.0155) 113.41 (1.39) H2AN 0.9059 (0.0159) 110.83 (1.49) 110.28 (1.97) N2 - C4 H2BN O1 - Distance Angles C7 1.2356 (0.0022) O1 - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.88 2.17 3.012(2) 160.9 N1-H1...N2_$1 0.906(16) 2.153(16) 3.057(2) 175(2) N2-H2AN...O1_$2 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)