+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + shelxl started at 17:31:53 on 11-Nov-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh083 in P2(1)/n CELL 0.71073 10.5564 4.9758 15.4117 90.000 97.134 90.000 ZERR 4.00 0.0004 0.0002 0.0005 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 32 32 8 12 V = 803.26 F(000) = 376.0 Mu = 0.12 mm-1 Cell Wt = 720.66 Rho = 1.490 MERG 2 OMIT -3.00 55.00 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 HTAB N1 O2 HTAB SIZE 0.36 0.3 0.02 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.052600 0.343200 FVAR 1.27568 C1 1 0.564519 0.559454 0.351320 11.00000 0.02012 0.01619 = 0.01995 -0.00029 0.00434 -0.00424 C2 1 0.537711 0.514404 0.260254 11.00000 0.01842 0.01461 = 0.02063 -0.00255 0.00545 -0.00264 C3 1 0.443949 0.657457 0.208287 11.00000 0.02080 0.01941 = 0.02187 -0.00151 0.00292 -0.00343 AFIX 43 H3 2 0.428614 0.623036 0.147253 11.00000 -1.20000 AFIX 0 C4 1 0.373155 0.849384 0.245298 11.00000 0.01985 0.01858 = 0.02952 0.00138 0.00268 0.00022 AFIX 43 H4 2 0.308388 0.946694 0.210209 11.00000 -1.20000 AFIX 0 C5 1 0.397761 0.898749 0.334673 11.00000 0.02258 0.01886 = 0.03071 -0.00244 0.00894 0.00035 AFIX 43 H5 2 0.349828 1.032157 0.360315 11.00000 -1.20000 AFIX 0 C6 1 0.490777 0.756947 0.386788 11.00000 0.02494 0.02057 = 0.02295 -0.00299 0.00721 -0.00340 AFIX 43 H6 2 0.505130 0.793654 0.447709 11.00000 -1.20000 AFIX 0 C7 1 0.729818 0.502506 0.479529 11.00000 0.02643 0.01859 = 0.01733 0.00092 0.00492 -0.00490 C8 1 0.838568 0.318206 0.510432 11.00000 0.03204 0.02362 = 0.02306 -0.00016 -0.00256 -0.00161 AFIX 137 H8A 2 0.900542 0.319190 0.468068 11.00000 -1.50000 H8B 2 0.806088 0.135335 0.516050 11.00000 -1.50000 H8C 2 0.880126 0.379682 0.567368 11.00000 -1.50000 AFIX 0 N1 3 0.659339 0.416982 0.403179 11.00000 0.02517 0.01726 = 0.01815 -0.00270 0.00187 0.00037 N2 3 0.608513 0.315634 0.215314 11.00000 0.01777 0.01772 = 0.01996 -0.00316 0.00173 -0.00157 O1 4 0.707147 0.707127 0.518093 11.00000 0.03605 0.02502 = 0.02384 -0.00683 0.00257 -0.00203 O2 4 0.666658 0.133534 0.257692 11.00000 0.02371 0.01665 = 0.02557 -0.00101 0.00191 0.00280 O3 4 0.606368 0.336906 0.135644 11.00000 0.03425 0.03577 = 0.01668 -0.00415 0.00379 0.00746 H1N 2 0.687378 0.274968 0.377729 11.00000 0.02639 HKLF 4 Covalent radii and connectivity table for 2008lsh083 in P2(1)/n C 0.770 H 0.320 N 0.700 O 0.660 C1 - N1 C6 C2 C2 - C3 C1 N2 C3 - C4 C2 C4 - C3 C5 C5 - C6 C4 C6 - C5 C1 C7 - O1 N1 C8 C8 - C7 N1 - C7 C1 N2 - O3 O2 C2 O1 - C7 O2 - N2 O3 - N2 11870 Reflections read, of which 751 rejected -13 =< h =< 13, -6 =< k =< 6, -19 =< l =< 20, Max. 2-theta = 54.96 0 Systematic absence violations 0 Inconsistent equivalents 1844 Unique reflections, of which 0 suppressed R(int) = 0.0484 R(sigma) = 0.0385 Friedel opposites merged Maximum memory for data reduction = 1262 / 18544 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 = 1589 / 156573 wR2 = 0.1110 before cycle 1 for 1844 data and 123 / 123 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 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.030; Restrained GooF = 1.030 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0526 * P )^2 + 0.34 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.27568 0.00354 0.001 OSF Mean shift/esd = 0.002 Maximum = 0.007 for U13 O3 Max. shift = 0.000 A for H8B Max. dU = 0.000 for N2 Least-squares cycle 2 Maximum vector length = 511 Memory required = 1589 / 156573 wR2 = 0.1110 before cycle 2 for 1844 data and 123 / 123 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 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.030; Restrained GooF = 1.030 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0526 * P )^2 + 0.34 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.27568 0.00354 -0.002 OSF Mean shift/esd = 0.001 Maximum = 0.002 for U13 O3 Max. shift = 0.000 A for H8A Max. dU = 0.000 for N2 Least-squares cycle 3 Maximum vector length = 511 Memory required = 1589 / 156573 wR2 = 0.1110 before cycle 3 for 1844 data and 123 / 123 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 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.030; Restrained GooF = 1.030 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0526 * P )^2 + 0.34 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.27568 0.00354 -0.001 OSF Mean shift/esd = 0.000 Maximum = -0.001 for OSF Max. shift = 0.000 A for H8B Max. dU = 0.000 for H1N Least-squares cycle 4 Maximum vector length = 511 Memory required = 1589 / 156573 wR2 = 0.1110 before cycle 4 for 1844 data and 123 / 123 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 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.030; Restrained GooF = 1.030 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0526 * P )^2 + 0.34 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.27568 0.00354 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z O1 Max. shift = 0.000 A for H8B Max. dU = 0.000 for H1N Least-squares cycle 5 Maximum vector length = 511 Memory required = 1589 / 156573 wR2 = 0.1110 before cycle 5 for 1844 data and 123 / 123 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 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.030; Restrained GooF = 1.030 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0526 * P )^2 + 0.34 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.27568 0.00354 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z O1 Max. shift = 0.000 A for H8A Max. dU = 0.000 for H1N Least-squares cycle 6 Maximum vector length = 511 Memory required = 1589 / 156573 wR2 = 0.1110 before cycle 6 for 1844 data and 123 / 123 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 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.030; Restrained GooF = 1.030 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0526 * P )^2 + 0.34 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.27568 0.00354 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z O1 Max. shift = 0.000 A for C2 Max. dU = 0.000 for H1N No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 7 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H3 0.4286 0.6230 0.1473 43 0.950 0.000 C3 C4 C2 H4 0.3084 0.9467 0.2102 43 0.950 0.000 C4 C3 C5 H5 0.3498 1.0322 0.3603 43 0.950 0.000 C5 C6 C4 H6 0.5051 0.7937 0.4477 43 0.950 0.000 C6 C5 C1 H8A 0.9005 0.3192 0.4681 137 0.980 0.000 C8 C7 H8A H8B 0.8061 0.1353 0.5160 137 0.980 0.000 C8 C7 H8A H8C 0.8801 0.3797 0.5674 137 0.980 0.000 C8 C7 H8A 2008lsh083 in P2(1)/n ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.56452 0.55945 0.35132 1.00000 0.02012 0.01619 0.01995 -0.00029 0.00434 -0.00424 0.01860 0.00253 0.00013 0.00029 0.00009 0.00000 0.00071 0.00069 0.00069 0.00054 0.00055 0.00057 0.00031 C2 0.53771 0.51440 0.26025 1.00000 0.01842 0.01461 0.02063 -0.00255 0.00545 -0.00264 0.01763 0.00252 0.00013 0.00029 0.00009 0.00000 0.00069 0.00069 0.00069 0.00053 0.00054 0.00054 0.00031 C3 0.44395 0.65746 0.20829 1.00000 0.02080 0.01941 0.02187 -0.00151 0.00292 -0.00343 0.02067 0.00264 0.00014 0.00030 0.00010 0.00000 0.00074 0.00075 0.00071 0.00057 0.00057 0.00058 0.00033 H3 0.42861 0.62304 0.14725 1.00000 0.02481 0.00000 0.00000 C4 0.37315 0.84938 0.24530 1.00000 0.01985 0.01858 0.02952 0.00138 0.00268 0.00022 0.02268 0.00279 0.00014 0.00031 0.00010 0.00000 0.00073 0.00076 0.00078 0.00059 0.00060 0.00057 0.00034 H4 0.30839 0.94669 0.21021 1.00000 0.02722 0.00000 0.00000 C5 0.39776 0.89875 0.33467 1.00000 0.02258 0.01886 0.03071 -0.00244 0.00894 0.00035 0.02358 0.00283 0.00014 0.00031 0.00010 0.00000 0.00077 0.00076 0.00081 0.00061 0.00063 0.00059 0.00035 H5 0.34983 1.03216 0.36031 1.00000 0.02829 0.00000 0.00000 C6 0.49078 0.75695 0.38679 1.00000 0.02494 0.02057 0.02295 -0.00299 0.00721 -0.00340 0.02246 0.00277 0.00015 0.00031 0.00010 0.00000 0.00080 0.00079 0.00072 0.00060 0.00060 0.00060 0.00034 H6 0.50513 0.79365 0.44771 1.00000 0.02696 0.00000 0.00000 C7 0.72982 0.50251 0.47953 1.00000 0.02643 0.01859 0.01733 0.00092 0.00492 -0.00490 0.02060 0.00263 0.00014 0.00030 0.00009 0.00000 0.00077 0.00075 0.00067 0.00056 0.00058 0.00060 0.00033 C8 0.83857 0.31821 0.51043 1.00000 0.03204 0.02362 0.02306 -0.00016 -0.00256 -0.00161 0.02674 0.00290 0.00016 0.00033 0.00010 0.00000 0.00087 0.00083 0.00074 0.00062 0.00063 0.00068 0.00036 H8A 0.90054 0.31920 0.46807 1.00000 0.04011 0.00000 0.00000 H8B 0.80609 0.13533 0.51605 1.00000 0.04011 0.00000 0.00000 H8C 0.88012 0.37968 0.56737 1.00000 0.04011 0.00000 0.00000 N1 0.65934 0.41698 0.40318 1.00000 0.02517 0.01726 0.01815 -0.00270 0.00187 0.00037 0.02026 0.00224 0.00012 0.00026 0.00008 0.00000 0.00067 0.00065 0.00059 0.00048 0.00050 0.00052 0.00029 N2 0.60851 0.31563 0.21531 1.00000 0.01777 0.01772 0.01996 -0.00316 0.00173 -0.00157 0.01853 0.00215 0.00011 0.00025 0.00008 0.00000 0.00060 0.00062 0.00059 0.00047 0.00047 0.00049 0.00028 O1 0.70715 0.70713 0.51809 1.00000 0.03605 0.02502 0.02384 -0.00683 0.00257 -0.00203 0.02840 0.00200 0.00011 0.00023 0.00007 0.00000 0.00068 0.00061 0.00056 0.00046 0.00047 0.00050 0.00029 O2 0.66666 0.13353 0.25769 1.00000 0.02371 0.01665 0.02557 -0.00101 0.00191 0.00280 0.02207 0.00189 0.00010 0.00021 0.00007 0.00000 0.00055 0.00054 0.00055 0.00042 0.00043 0.00042 0.00026 O3 0.60637 0.33691 0.13564 1.00000 0.03425 0.03577 0.01668 -0.00415 0.00379 0.00746 0.02885 0.00209 0.00011 0.00024 0.00007 0.00000 0.00065 0.00069 0.00053 0.00045 0.00045 0.00052 0.00030 H1N 0.68738 0.27497 0.37773 1.00000 0.02639 0.03100 0.00171 0.00329 0.00108 0.00000 0.00463 Final Structure Factor Calculation for 2008lsh083 in P2(1)/n Total number of l.s. parameters = 123 Maximum vector length = 511 Memory required = 1466 / 22995 wR2 = 0.1110 before cycle 7 for 1844 data and 0 / 123 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 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.030; Restrained GooF = 1.030 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0526 * P )^2 + 0.34 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0416 for 1483 Fo > 4sig(Fo) and 0.0556 for all 1844 data wR2 = 0.1110, GooF = S = 1.030, Restrained GooF = 1.030 for all data Occupancy sum of asymmetric unit = 13.00 for non-hydrogen and 8.00 for hydrogen atoms Principal mean square atomic displacements U 0.0234 0.0192 0.0132 C1 0.0237 0.0160 0.0132 C2 0.0240 0.0215 0.0165 C3 0.0298 0.0199 0.0184 C4 0.0332 0.0203 0.0172 C5 0.0298 0.0190 0.0185 C6 0.0288 0.0186 0.0144 C7 0.0360 0.0237 0.0205 C8 0.0255 0.0203 0.0150 N1 0.0222 0.0186 0.0148 N2 0.0365 0.0312 0.0175 O1 0.0269 0.0238 0.0156 O2 0.0432 0.0283 0.0151 O3 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.014 0.028 0.042 0.058 0.075 0.099 0.124 0.164 0.234 1.000 Number in group 185. 187. 184. 181. 195. 182. 180. 183. 182. 185. GooF 0.975 0.932 1.035 1.185 1.121 1.056 1.110 0.927 0.996 0.927 K 2.488 1.079 0.944 0.989 1.001 0.985 0.994 1.020 1.018 0.983 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.04 1.15 1.31 1.63 inf Number in group 189. 182. 190. 179. 186. 180. 186. 186. 182. 184. GooF 1.069 0.935 0.926 1.046 0.906 0.978 1.021 0.892 1.023 1.409 K 1.008 1.037 1.027 0.982 1.016 1.007 1.027 1.027 1.022 0.961 R1 0.132 0.121 0.097 0.082 0.054 0.044 0.040 0.033 0.035 0.037 Recommended weighting scheme: WGHT 0.0463 0.3491 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) -10 1 15 17.83 75.28 5.60 0.108 0.77 1 1 3 38.83 61.85 4.33 0.098 3.29 3 2 3 43.43 25.71 4.00 0.063 1.84 -1 1 8 12.59 5.62 3.65 0.030 1.79 -4 0 6 8.23 1.30 3.28 0.014 1.95 5 2 8 5.64 0.06 3.24 0.003 1.17 7 2 7 27.21 42.02 3.21 0.081 1.06 -8 4 1 4.29 13.08 3.17 0.045 0.90 8 4 7 0.16 11.45 3.14 0.042 0.81 -5 4 5 22.90 35.82 3.12 0.075 1.03 1 0 3 38.11 26.37 3.04 0.064 4.37 5 1 1 219.05 178.22 3.00 0.166 1.89 -6 4 7 15.74 27.19 2.96 0.065 0.95 -1 2 1 75.82 98.11 2.94 0.123 2.40 6 2 7 4.22 9.95 2.93 0.039 1.14 6 3 10 18.99 31.09 2.86 0.069 0.91 -1 0 13 83.60 109.21 2.83 0.130 1.19 1 1 16 19.17 29.86 2.83 0.068 0.92 12 2 3 2.48 12.08 2.83 0.043 0.80 -10 4 5 14.49 29.18 2.83 0.067 0.79 -8 4 11 3.95 18.24 2.82 0.053 0.79 1 1 1 5.14 1.12 2.80 0.013 4.25 1 1 11 99.83 79.05 2.78 0.111 1.31 1 1 13 11.84 19.75 2.77 0.055 1.12 -2 0 8 227.10 187.68 2.75 0.171 1.87 1 4 4 24.70 15.41 2.72 0.049 1.17 -3 2 5 413.13 349.96 2.71 0.233 1.75 2 1 14 16.74 26.03 2.71 0.064 1.02 1 2 6 20.67 13.24 2.67 0.045 1.73 -2 0 10 124.27 100.09 2.61 0.125 1.52 10 1 7 54.46 73.72 2.56 0.107 0.89 -9 2 9 44.48 58.81 2.54 0.096 0.94 0 6 3 21.39 9.07 2.53 0.038 0.82 8 2 5 32.15 45.11 2.50 0.084 1.05 0 2 0 525.85 614.17 2.47 0.309 2.49 -5 5 1 7.09 16.39 2.45 0.050 0.90 -6 2 1 216.29 182.75 2.44 0.168 1.44 9 3 10 33.53 15.75 2.44 0.049 0.77 -1 0 5 1174.96 1357.98 2.41 0.459 3.04 7 4 5 120.83 95.56 2.41 0.122 0.89 2 0 10 224.18 187.00 2.40 0.170 1.42 1 1 6 109.30 90.10 2.38 0.118 2.17 6 2 8 6.92 11.89 2.34 0.043 1.09 8 2 7 39.95 53.50 2.32 0.091 0.98 1 4 2 35.16 24.60 2.30 0.062 1.22 0 6 2 74.89 55.68 2.30 0.093 0.82 5 2 4 360.64 310.87 2.28 0.220 1.43 -6 3 6 40.23 52.43 2.28 0.090 1.13 -2 0 4 5500.38 6277.11 2.26 0.987 3.29 -4 6 2 -0.81 6.94 2.26 0.033 0.79 Bond lengths and angles C1 - Distance Angles N1 1.3945 (0.0019) C6 1.4058 (0.0021) 121.69 (0.13) C2 1.4147 (0.0019) 121.93 (0.13) 116.38 (0.13) C1 - N1 C6 C2 - Distance Angles C3 1.3896 (0.0021) C1 1.4147 (0.0019) 122.08 (0.13) N2 1.4646 (0.0018) 116.24 (0.12) 121.68 (0.13) C2 - C3 C1 C3 - Distance Angles C4 1.3790 (0.0021) C2 1.3896 (0.0021) 120.01 (0.14) H3 0.9500 120.00 120.00 C3 - C4 C2 C4 - Distance Angles C3 1.3790 (0.0021) C5 1.3915 (0.0022) 119.18 (0.14) H4 0.9500 120.41 120.41 C4 - C3 C5 C5 - Distance Angles C6 1.3825 (0.0022) C4 1.3915 (0.0022) 121.12 (0.14) H5 0.9500 119.44 119.44 C5 - C6 C4 C6 - Distance Angles C5 1.3825 (0.0022) C1 1.4058 (0.0021) 121.23 (0.14) H6 0.9500 119.38 119.38 C6 - C5 C1 C7 - Distance Angles O1 1.2176 (0.0018) N1 1.3790 (0.0019) 123.82 (0.14) C8 1.5000 (0.0022) 123.05 (0.14) 113.13 (0.13) C7 - O1 N1 C8 - Distance Angles C7 1.5000 (0.0022) 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 1.3790 (0.0019) C1 1.3945 (0.0019) 127.23 (0.13) H1N 0.8773 (0.0144) 116.99 (1.17) 114.28 (1.16) N1 - C7 C1 N2 - Distance Angles O3 1.2298 (0.0016) O2 1.2348 (0.0016) 122.52 (0.12) C2 1.4646 (0.0018) 117.83 (0.12) 119.65 (0.11) N2 - O3 O2 O1 - Distance Angles C7 1.2176 (0.0018) O1 - O2 - Distance Angles N2 1.2348 (0.0016) O2 - O3 - Distance Angles N2 1.2298 (0.0016) O3 - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.877(14) 1.966(16) 2.6581(16) 134.8(15) N1-H1N...O2 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)