+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + shelxl started at 18:42:59 on 10-Nov-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh052 in P2(1)/n CELL 0.71073 4.7808 11.9344 14.6859 90.000 96.820 90.000 ZERR 4.00 0.0001 0.0005 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 BR UNIT 32 32 4 4 4 V = 831.99 F(000) = 424.0 Mu = 4.88 mm-1 Cell Wt = 856.26 Rho = 1.709 MERG 2 OMIT -3.00 55.00 EQIV $1 x-1, y, z HTAB N1 O1_$1 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 SIZE 0.4 0.08 0.04 ACTA HTAB 2.00000 BOND $H L.S. 6 TEMP -153.00 WGHT 0.017600 0.714200 FVAR 0.64622 C1 1 0.549323 0.059780 0.139978 11.00000 0.01108 0.01355 = 0.01750 -0.00009 0.00011 -0.00108 C2 1 0.465688 0.019281 0.221420 11.00000 0.01373 0.01576 = 0.01836 -0.00112 0.00273 -0.00181 C3 1 0.550526 -0.084834 0.256108 11.00000 0.01819 0.02077 = 0.02218 0.00522 0.00269 -0.00189 AFIX 43 H3 2 0.485479 -0.111924 0.310671 11.00000 -1.20000 AFIX 0 C4 1 0.731045 -0.149075 0.210517 11.00000 0.02154 0.01615 = 0.02985 0.00405 -0.00041 0.00237 AFIX 43 H4 2 0.792418 -0.220085 0.234360 11.00000 -1.20000 AFIX 0 C5 1 0.822679 -0.109953 0.129976 11.00000 0.01633 0.01834 = 0.02565 -0.00522 0.00026 0.00358 AFIX 43 H5 2 0.948479 -0.153749 0.099282 11.00000 -1.20000 AFIX 0 C6 1 0.730224 -0.006786 0.094390 11.00000 0.01494 0.01988 = 0.01565 -0.00130 0.00157 0.00175 AFIX 43 H6 2 0.790166 0.018899 0.038626 11.00000 -1.20000 AFIX 0 C7 1 0.610017 0.240636 0.064872 11.00000 0.01488 0.01634 = 0.01538 -0.00050 0.00327 0.00033 C8 1 0.459364 0.345448 0.029497 11.00000 0.01836 0.01916 = 0.02725 0.00542 0.00768 0.00224 AFIX 137 H8A 2 0.480463 0.403212 0.077248 11.00000 -1.50000 H8B 2 0.258956 0.329020 0.012889 11.00000 -1.50000 H8C 2 0.540562 0.372370 -0.024683 11.00000 -1.50000 AFIX 0 N1 3 0.448626 0.163678 0.102784 11.00000 0.00989 0.01579 = 0.01709 0.00192 0.00344 0.00160 O1 4 0.863634 0.228056 0.061337 11.00000 0.01271 0.02404 = 0.03316 0.00455 0.00766 0.00094 BR1 5 0.232360 0.108839 0.288416 11.00000 0.02048 0.02203 = 0.02060 -0.00046 0.00981 0.00045 H1N 2 0.271961 0.177320 0.103476 11.00000 0.02145 HKLF 4 Covalent radii and connectivity table for 2008lsh052 in P2(1)/n C 0.770 H 0.320 N 0.700 O 0.660 BR 1.140 C1 - C2 C6 N1 C2 - C3 C1 Br1 C3 - C4 C2 C4 - C3 C5 C5 - C6 C4 C6 - C5 C1 C7 - O1 N1 C8 C8 - C7 N1 - C7 C1 O1 - C7 Br1 - C2 Operators for generating equivalent atoms: $1 x-1, y, z 11305 Reflections read, of which 379 rejected -6 =< h =< 6, -15 =< k =< 15, -18 =< l =< 19, Max. 2-theta = 55.00 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 4 6 9 -1.23 2.11 2 18.53 1 Inconsistent equivalents 1899 Unique reflections, of which 0 suppressed R(int) = 0.0357 R(sigma) = 0.0283 Friedel opposites merged Maximum memory for data reduction = 1206 / 19150 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 = 1491 / 137102 wR2 = 0.0546 before cycle 1 for 1899 data and 105 / 105 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 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.079; Restrained GooF = 1.079 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0176 * P )^2 + 0.71 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64622 0.00083 0.003 OSF Mean shift/esd = 0.003 Maximum = 0.042 for U12 Br1 Max. shift = 0.000 A for H8B Max. dU = 0.000 for H1N Least-squares cycle 2 Maximum vector length = 511 Memory required = 1491 / 137102 wR2 = 0.0545 before cycle 2 for 1899 data and 105 / 105 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 = 1.079; Restrained GooF = 1.078 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0176 * P )^2 + 0.71 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64622 0.00083 -0.005 OSF Mean shift/esd = 0.001 Maximum = 0.014 for U12 Br1 Max. shift = 0.000 A for H8A Max. dU = 0.000 for H1N Least-squares cycle 3 Maximum vector length = 511 Memory required = 1491 / 137102 wR2 = 0.0545 before cycle 3 for 1899 data and 105 / 105 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 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.078; Restrained GooF = 1.078 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0176 * P )^2 + 0.71 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64622 0.00083 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for tors H8A Max. shift = 0.000 A for H8B Max. dU = 0.000 for H1N Least-squares cycle 4 Maximum vector length = 511 Memory required = 1491 / 137102 wR2 = 0.0545 before cycle 4 for 1899 data and 105 / 105 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 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.078; Restrained GooF = 1.078 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0176 * P )^2 + 0.71 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64622 0.00083 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.001 for tors H8A Max. shift = 0.000 A for H8C Max. dU = 0.000 for H1N Least-squares cycle 5 Maximum vector length = 511 Memory required = 1491 / 137102 wR2 = 0.0545 before cycle 5 for 1899 data and 105 / 105 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 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.078; Restrained GooF = 1.078 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0176 * P )^2 + 0.71 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64622 0.00083 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for tors H8A Max. shift = 0.000 A for H8C Max. dU = 0.000 for H1N Least-squares cycle 6 Maximum vector length = 511 Memory required = 1491 / 137102 wR2 = 0.0545 before cycle 6 for 1899 data and 105 / 105 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 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.078; Restrained GooF = 1.078 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0176 * P )^2 + 0.71 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64622 0.00083 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Br1 Max. shift = 0.000 A for H8B Max. dU = 0.000 for C8 Largest correlation matrix elements 0.562 U33 Br1 / OSF 0.551 U11 Br1 / OSF 0.537 U22 Br1 / OSF Idealized hydrogen atom generation before cycle 7 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H3 0.4855 -0.1119 0.3107 43 0.950 0.000 C3 C4 C2 H4 0.7924 -0.2201 0.2344 43 0.950 0.000 C4 C3 C5 H5 0.9485 -0.1537 0.0993 43 0.950 0.000 C5 C6 C4 H6 0.7902 0.0189 0.0386 43 0.950 0.000 C6 C5 C1 H8A 0.4805 0.4032 0.0772 137 0.980 0.000 C8 C7 H8A H8B 0.2590 0.3290 0.0129 137 0.980 0.000 C8 C7 H8A H8C 0.5405 0.3724 -0.0247 137 0.980 0.000 C8 C7 H8A 2008lsh052 in P2(1)/n ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.54932 0.05978 0.13998 1.00000 0.01108 0.01355 0.01750 -0.00009 0.00011 -0.00108 0.01417 0.00344 0.00039 0.00017 0.00013 0.00000 0.00091 0.00098 0.00098 0.00081 0.00070 0.00073 0.00039 C2 0.46569 0.01928 0.22142 1.00000 0.01373 0.01576 0.01836 -0.00112 0.00273 -0.00181 0.01588 0.00356 0.00040 0.00017 0.00014 0.00000 0.00093 0.00102 0.00101 0.00081 0.00073 0.00075 0.00041 C3 0.55053 -0.08483 0.25611 1.00000 0.01819 0.02077 0.02218 0.00522 0.00269 -0.00189 0.02036 0.00389 0.00044 0.00018 0.00015 0.00000 0.00105 0.00113 0.00110 0.00087 0.00081 0.00081 0.00045 H3 0.48548 -0.11192 0.31067 1.00000 0.02443 0.00000 0.00000 C4 0.73104 -0.14908 0.21052 1.00000 0.02154 0.01615 0.02985 0.00405 -0.00041 0.00237 0.02279 0.00396 0.00044 0.00019 0.00015 0.00000 0.00110 0.00109 0.00125 0.00092 0.00087 0.00083 0.00047 H4 0.79242 -0.22009 0.23436 1.00000 0.02735 0.00000 0.00000 C5 0.82268 -0.10995 0.12998 1.00000 0.01633 0.01834 0.02565 -0.00522 0.00026 0.00358 0.02029 0.00381 0.00045 0.00018 0.00016 0.00000 0.00102 0.00106 0.00112 0.00089 0.00081 0.00080 0.00044 H5 0.94848 -0.15375 0.09928 1.00000 0.02434 0.00000 0.00000 C6 0.73022 -0.00679 0.09439 1.00000 0.01494 0.01988 0.01565 -0.00130 0.00157 0.00175 0.01684 0.00362 0.00041 0.00018 0.00014 0.00000 0.00095 0.00109 0.00099 0.00082 0.00073 0.00077 0.00042 H6 0.79017 0.01890 0.03863 1.00000 0.02021 0.00000 0.00000 C7 0.61002 0.24064 0.06487 1.00000 0.01488 0.01634 0.01538 -0.00050 0.00327 0.00033 0.01542 0.00356 0.00040 0.00017 0.00013 0.00000 0.00099 0.00102 0.00098 0.00080 0.00073 0.00076 0.00040 C8 0.45936 0.34545 0.02950 1.00000 0.01836 0.01916 0.02725 0.00542 0.00768 0.00224 0.02119 0.00412 0.00044 0.00018 0.00015 0.00000 0.00103 0.00112 0.00118 0.00092 0.00084 0.00082 0.00045 H8A 0.48049 0.40322 0.07724 1.00000 0.03179 0.00000 0.00000 H8B 0.25895 0.32902 0.01290 1.00000 0.03179 0.00000 0.00000 H8C 0.54054 0.37236 -0.02469 1.00000 0.03179 0.00000 0.00000 N1 0.44863 0.16368 0.10278 1.00000 0.00989 0.01579 0.01709 0.00192 0.00344 0.00160 0.01411 0.00299 0.00033 0.00014 0.00011 0.00000 0.00080 0.00088 0.00086 0.00069 0.00061 0.00064 0.00034 O1 0.86363 0.22806 0.06134 1.00000 0.01271 0.02404 0.03316 0.00455 0.00766 0.00094 0.02291 0.00278 0.00029 0.00013 0.00011 0.00000 0.00073 0.00085 0.00087 0.00069 0.00059 0.00059 0.00034 Br1 0.23236 0.10884 0.28842 1.00000 0.02048 0.02203 0.02060 -0.00046 0.00981 0.00045 0.02044 0.00038 0.00004 0.00002 0.00001 0.00000 0.00013 0.00013 0.00013 0.00009 0.00008 0.00008 0.00008 H1N 0.27196 0.17732 0.10348 1.00000 0.02145 0.04069 0.00351 0.00206 0.00156 0.00000 0.00616 Final Structure Factor Calculation for 2008lsh052 in P2(1)/n Total number of l.s. parameters = 105 Maximum vector length = 511 Memory required = 1386 / 24017 wR2 = 0.0545 before cycle 7 for 1899 data and 0 / 105 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 0.019 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 GooF = S = 1.078; Restrained GooF = 1.078 for 1 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0176 * P )^2 + 0.71 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0244 for 1686 Fo > 4sig(Fo) and 0.0305 for all 1899 data wR2 = 0.0545, GooF = S = 1.078, Restrained GooF = 1.078 for all data Occupancy sum of asymmetric unit = 11.00 for non-hydrogen and 8.00 for hydrogen atoms Principal mean square atomic displacements U 0.0181 0.0139 0.0105 C1 0.0190 0.0160 0.0126 C2 0.0270 0.0191 0.0149 C3 0.0322 0.0223 0.0140 C4 0.0299 0.0178 0.0131 C5 0.0209 0.0153 0.0143 C6 0.0166 0.0163 0.0133 C7 0.0315 0.0167 0.0153 C8 0.0189 0.0144 0.0090 N1 0.0356 0.0223 0.0109 O1 0.0271 0.0221 0.0121 Br1 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.021 0.041 0.065 0.088 0.115 0.147 0.181 0.235 0.318 1.000 Number in group 194. 192. 195. 182. 197. 179. 191. 190. 189. 190. GooF 1.038 1.075 1.063 1.139 1.255 1.010 1.002 0.900 1.018 1.234 K 1.451 0.959 1.004 0.984 0.979 0.988 0.995 1.008 1.011 0.991 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.64 inf Number in group 193. 187. 190. 191. 190. 191. 190. 188. 188. 191. GooF 1.085 0.972 1.052 1.027 0.908 0.862 0.938 0.995 1.141 1.614 K 0.971 0.992 0.986 0.995 1.010 1.017 1.016 1.018 1.006 0.976 R1 0.075 0.062 0.047 0.038 0.029 0.023 0.021 0.018 0.018 0.021 Recommended weighting scheme: WGHT 0.0170 0.7364 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 6 1 1361.83 1583.56 4.49 0.247 1.97 1 2 2 23380.02 25930.04 4.33 1.000 3.19 0 2 8 701.24 586.37 4.26 0.150 1.74 1 4 3 184.60 246.81 4.08 0.098 2.19 -4 5 13 251.86 339.51 3.61 0.114 0.82 -1 1 6 2937.85 3226.74 3.52 0.353 2.24 5 1 5 88.95 141.36 3.44 0.074 0.87 2 2 2 569.40 487.41 3.29 0.137 2.05 -4 1 14 154.57 210.51 3.24 0.090 0.83 -2 2 2 14.19 3.43 3.20 0.011 2.18 -3 12 8 141.20 218.66 3.17 0.092 0.78 1 0 1 10699.63 12306.84 3.14 0.689 4.36 -2 3 5 174.25 218.28 3.07 0.092 1.76 2 1 10 1453.40 1302.78 3.07 0.224 1.18 -2 2 4 695.58 612.49 3.05 0.154 1.99 -4 5 14 47.91 4.67 2.98 0.013 0.79 -3 3 1 1491.74 1651.04 2.96 0.252 1.48 1 12 8 -1.18 26.02 2.92 0.032 0.85 -4 7 10 194.02 249.95 2.91 0.098 0.85 4 5 6 43.57 72.26 2.87 0.053 0.94 -4 11 6 341.72 431.08 2.86 0.129 0.78 2 7 11 33.85 8.75 2.84 0.018 0.93 -1 0 5 80.24 107.81 2.78 0.064 2.63 -1 1 3 4137.92 4447.93 2.77 0.414 3.46 2 7 1 4.97 24.77 2.77 0.031 1.37 -1 4 4 152.48 189.03 2.74 0.085 2.14 1 5 3 45.08 28.18 2.73 0.033 1.92 1 5 1 798.06 708.50 2.72 0.165 2.09 4 11 0 184.01 242.20 2.72 0.097 0.80 -3 5 9 22.83 5.38 2.70 0.014 1.08 -3 13 2 221.76 299.57 2.66 0.107 0.79 2 3 5 123.81 94.30 2.64 0.060 1.60 3 9 7 116.22 151.71 2.63 0.076 0.89 1 2 7 197.42 157.31 2.63 0.078 1.75 -2 3 6 3930.03 4203.09 2.61 0.403 1.65 -1 6 7 16.79 2.05 2.57 0.009 1.41 -3 2 3 1213.77 1107.52 2.56 0.207 1.51 2 3 3 57.78 40.65 2.55 0.040 1.81 0 8 16 189.60 264.66 2.54 0.101 0.78 -3 4 4 79.31 58.54 2.53 0.048 1.35 1 1 4 2758.51 2957.55 2.49 0.338 2.67 1 2 0 20584.67 22035.87 2.48 0.922 3.71 2 5 3 540.48 607.39 2.47 0.153 1.55 -3 5 13 12.97 38.07 2.46 0.038 0.90 2 1 0 26.72 15.48 2.44 0.024 2.33 4 7 7 348.92 426.33 2.43 0.128 0.85 3 1 2 24.06 12.32 2.40 0.022 1.50 1 12 6 420.52 494.69 2.40 0.138 0.90 -4 1 15 925.08 1058.93 2.40 0.202 0.80 0 10 7 98.63 127.04 2.37 0.070 1.04 Bond lengths and angles C1 - Distance Angles C2 1.3920 (0.0028) C6 1.4017 (0.0028) 118.04 (0.18) N1 1.4160 (0.0026) 121.08 (0.18) 120.85 (0.18) C1 - C2 C6 C2 - Distance Angles C3 1.3852 (0.0029) C1 1.3920 (0.0028) 121.74 (0.19) Br1 1.9014 (0.0020) 118.56 (0.16) 119.70 (0.15) C2 - C3 C1 C3 - Distance Angles C4 1.3850 (0.0031) C2 1.3852 (0.0029) 119.39 (0.20) H3 0.9500 120.30 120.30 C3 - C4 C2 C4 - Distance Angles C3 1.3850 (0.0031) C5 1.3900 (0.0031) 120.19 (0.20) H4 0.9500 119.90 119.90 C4 - C3 C5 C5 - Distance Angles C6 1.3891 (0.0029) C4 1.3900 (0.0031) 119.97 (0.20) H5 0.9500 120.02 120.02 C5 - C6 C4 C6 - Distance Angles C5 1.3891 (0.0029) C1 1.4017 (0.0028) 120.63 (0.19) H6 0.9500 119.69 119.69 C6 - C5 C1 C7 - Distance Angles O1 1.2290 (0.0024) N1 1.3605 (0.0025) 123.04 (0.19) C8 1.5048 (0.0028) 121.41 (0.18) 115.53 (0.17) C7 - O1 N1 C8 - Distance Angles C7 1.5048 (0.0028) 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 1.3605 (0.0025) C1 1.4160 (0.0026) 124.45 (0.16) H1N 0.8614 (0.0158) 118.80 (1.65) 116.74 (1.66) N1 - C7 C1 O1 - Distance Angles C7 1.2290 (0.0024) O1 - Br1 - Distance Angles C2 1.9014 (0.0020) Br1 - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.861(16) 2.067(17) 2.895(2) 161(2) 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)