{\rtf\ansi
{\fonttbl{\f1\froman Times New Roman;}{\f2\ftech Symbol;}}
{\info{\title TABLES}{\author Alex Yokochi & George SheldrickSouthampton Version: Thomas Gelbrich}}
\margl1440\margr1440\pard\plain\sl360
\tx4240\tx6800\tx8500\tx10200\tx11900\f1
{\fs18 Table 1.
===B Crystal=== \par
\par
Identification code \tab 01src108    \par
Empirical formula \tab ;;; C15 H17 N O4;;;\par
Formula weight \tab 275.30\par
Temperature \tab 150(2) K\par
Wavelength \tab 0.71073 \'c5\par
Crystal system \tab Monoclinic\par
Space group \tab ;%; P2(1);%; \par
Unit cell dimensions\tab a = 7.6905(15) \'c5\tab\ab a= 90\'b0\par
\tab b = 9.930(2) \'c5\tab\ab b= 97.07(3)\'b0\par
\tab c = 9.0526(18) \'c5\tab\ab g = 90\'b0\par
Volume\tab 686.0(2) \'c5}{\fs12 3}{\fs18\par
Z\tab 2\par
Density (calculated)\tab 1.333 Mg / m}{\fs12 3}{\fs18 \par
Absorption coefficient\tab 0.097 mm{\fs12 !1}\par
F(000)\tab 292\par
Crystal\tab plate; colourless\par
Crystal size\tab 0.38 x 0.18 x 0.05 mm}{\fs12 3}{\fs18\par
Theta range for data collection\tab 3.06 - 27.49\'b0\par
Index ranges\tab -9 <= h <= 9, -12 <= k <= 12, -10 <= l <= 11\par
Reflections collected\tab 5190\par
Independent reflections\tab 2916 [R(int) = 0.0749]\par
Completeness to theta = 27.49{\'b0}\tab 99.0 % \par
Absorption correction\tab Semi-empirical from equivalents\par
Max. and min. transmission\tab 0.9952 and 0.9641\par
Refinement method\tab Full-matrix least-squares on F}{\fs12 2}{\fs18\par
Data / restraints / parameters\tab 2916 / 1 / 183\par
Goodness-of-fit on F}{\fs12 2}{\fs18\tab 1.010\par
Final R indices [F}{\fs12 2}{\fs18  > 2sigma(F}{\fs12 2}{\fs18)]\tab R1 = 0.0626, wR2 = 0.1451\par
R indices (all data)\tab R1 = 0.0779, wR2 = 0.1562\par
Absolute structure parameter\tab -0.2(14)\par
Extinction coefficient\tab 0.091(14)\par
Largest diff. peak and hole\tab 0.313 and -0.438 e \'c5}{\fs12 !3}\par\fs18
===E Crystal=== \par
{\par\page}
{\fs18 Table 2.===B Coord===
\pard\sl360\tqc\tx1200\tqc\tx2400\tqc\tx3600
\tqc\tx4800\tqc\tx6000\tqc\tx7200\tx8400
\par
C(1);;\tab 2852(4)\tab 9679(3)\tab 3896(3)\tab 27(1)\tab 1\par
C(2);;\tab 4028(4)\tab 11817(3)\tab 4052(3)\tab 31(1)\tab 1\par
C(3);;\tab 3231(4)\tab 11572(3)\tab 2440(3)\tab 29(1)\tab 1\par
C(4);;\tab 1789(3)\tab 10609(3)\tab 2774(3)\tab 24(1)\tab 1\par
C(5);;\tab 2821(4)\tab 12692(3)\tab 4836(3)\tab 27(1)\tab 1\par
C(6);;\tab 1002(3)\tab 12047(3)\tab 4831(3)\tab 22(1)\tab 1\par
C(7);;\tab 903(3)\tab 11147(3)\tab 6204(3)\tab 23(1)\tab 1\par
C(8);;\tab 1039(5)\tab 11183(3)\tab 8817(3)\tab 36(1)\tab 1\par
C(9);;\tab -1295(3)\tab 10766(3)\tab 3244(3)\tab 24(1)\tab 1\par
C(10);;\tab -2204(4)\tab 10982(3)\tab 1685(3)\tab 24(1)\tab 1\par
C(11);;\tab -2360(4)\tab 12279(3)\tab 1112(3)\tab 29(1)\tab 1\par
C(12);;\tab -3201(4)\tab 12504(3)\tab -328(4)\tab 35(1)\tab 1\par
C(13);;\tab -3909(4)\tab 11433(3)\tab -1170(3)\tab 37(1)\tab 1\par
C(14);;\tab -3787(4)\tab 10150(3)\tab -610(3)\tab 33(1)\tab 1\par
C(15);;\tab -2932(4)\tab 9919(3)\tab 832(3)\tab 28(1)\tab 1\par
N(1);;\tab 455(3)\tab 11367(2)\tab 3423(2)\tab 21(1)\tab 1\par
O(1);;\tab 2707(3)\tab 8500(2)\tab 4118(3)\tab 38(1)\tab 1\par
O(2);;\tab 4105(3)\tab 10458(2)\tab 4688(2)\tab 33(1)\tab 1\par
O(3);;\tab 543(3)\tab 9979(2)\tab 6201(2)\tab 35(1)\tab 1\par
O(4);;\tab 1222(3)\tab 11896(2)\tab 7450(2)\tab 31(1)\tab 1\par
===E Coord=== \page}
\pard \sl360\tqdec\tx2880\tx11900
{\fs18 Table 3. ===B Bond===
\par
C(1)-O(1);;\tab 1.195(4)\par
C(1)-O(2);;\tab 1.368(3)\par
C(1)-C(4);;\tab 1.533(4)\par
C(2)-O(2);;\tab 1.465(4)\par
C(2)-C(5);;\tab 1.510(4)\par
C(2)-C(3);;\tab 1.531(4)\par
C(3)-C(4);;\tab 1.523(4)\par
C(4)-N(1);;\tab 1.454(3)\par
C(5)-C(6);;\tab 1.538(4)\par
C(6)-N(1);;\tab 1.458(3)\par
C(6)-C(7);;\tab 1.541(4)\par
C(7)-O(3);;\tab 1.192(3)\par
C(7)-O(4);;\tab 1.348(3)\par
C(8)-O(4);;\tab 1.447(3)\par
C(9)-N(1);;\tab 1.463(3)\par
C(9)-C(10);;\tab 1.511(4)\par
C(10)-C(15);;\tab 1.385(4)\par
C(10)-C(11);;\tab 1.388(4)\par
C(11)-C(12);;\tab 1.401(4)\par
C(12)-C(13);;\tab 1.380(5)\par
C(13)-C(14);;\tab 1.370(5)\par
C(14)-C(15);;\tab 1.405(4)\par
\par
O(1)-C(1)-O(2);;\tab 122.7(3)\par
O(1)-C(1)-C(4);;\tab 130.4(3)\par
O(2)-C(1)-C(4);;\tab 106.9(2)\par
O(2)-C(2)-C(5);;\tab 110.0(2)\par
O(2)-C(2)-C(3);;\tab 102.7(2)\par
C(5)-C(2)-C(3);;\tab 110.0(2)\par
C(4)-C(3)-C(2);;\tab 97.3(2)\par
N(1)-C(4)-C(3);;\tab 108.8(2)\par
N(1)-C(4)-C(1);;\tab 112.9(2)\par
C(3)-C(4)-C(1);;\tab 99.6(2)\par
C(2)-C(5)-C(6);;\tab 111.8(2)\par
N(1)-C(6)-C(5);;\tab 111.1(2)\par
N(1)-C(6)-C(7);;\tab 113.5(2)\par
C(5)-C(6)-C(7);;\tab 112.0(2)\par
O(3)-C(7)-O(4);;\tab 123.8(2)\par
O(3)-C(7)-C(6);;\tab 126.7(2)\par
O(4)-C(7)-C(6);;\tab 109.5(2)\par
N(1)-C(9)-C(10);;\tab 111.0(2)\par
C(15)-C(10)-C(11);;\tab 119.3(3)\par
C(15)-C(10)-C(9);;\tab 121.4(2)\par
C(11)-C(10)-C(9);;\tab 119.3(2)\par
C(10)-C(11)-C(12);;\tab 120.3(3)\par
C(13)-C(12)-C(11);;\tab 119.8(3)\par
C(14)-C(13)-C(12);;\tab 120.5(3)\par
C(13)-C(14)-C(15);;\tab 119.9(3)\par
C(10)-C(15)-C(14);;\tab 120.3(3)\par
C(4)-N(1)-C(6);;\tab 116.82(19)\par
C(4)-N(1)-C(9);;\tab 115.4(2)\par
C(6)-N(1)-C(9);;\tab 116.6(2)\par
C(1)-O(2)-C(2);;\tab 108.9(2)\par
C(7)-O(4)-C(8);;\tab 114.8(2)\par
===E Bond===
\par
Symmetry transformations used to generate equivalent atoms: \par
 \par
===E Bond===
\par \page}
\pard\sl360\tqc\tx1200\tqc\tx2400\tqc\tx3600
\tqc\tx4800\tqc\tx6000\tqc\tx7200\tx8400
{\fs18 Table 4. ===B Anis===
 \par
C(1);;\tab 27(2) \tab 31(2)\tab 23(1) \tab -4(1)\tab -2(1) \tab 6(1)\par
C(2);;\tab 26(2) \tab 40(2)\tab 26(2) \tab -4(1)\tab -1(1) \tab -4(1)\par
C(3);;\tab 29(2) \tab 40(2)\tab 19(1) \tab -4(1)\tab 2(1) \tab -2(1)\par
C(4);;\tab 26(1) \tab 30(1)\tab 14(1) \tab -4(1)\tab -2(1) \tab 1(1)\par
C(5);;\tab 36(2) \tab 25(1)\tab 19(1) \tab -1(1)\tab -2(1) \tab -5(1)\par
C(6);;\tab 28(1) \tab 22(1)\tab 14(1) \tab -2(1)\tab -1(1) \tab 2(1)\par
C(7);;\tab 30(1) \tab 24(1)\tab 14(1) \tab -4(1)\tab 1(1) \tab 1(1)\par
C(8);;\tab 52(2) \tab 42(2)\tab 13(1) \tab 2(1)\tab 2(1) \tab -4(1)\par
C(9);;\tab 24(1) \tab 31(2)\tab 15(1) \tab 5(1)\tab 0(1) \tab 0(1)\par
C(10);;\tab 24(1) \tab 25(1)\tab 21(1) \tab 2(1)\tab 0(1) \tab 2(1)\par
C(11);;\tab 33(2) \tab 28(2)\tab 25(1) \tab 2(1)\tab -4(1) \tab 1(1)\par
C(12);;\tab 40(2) \tab 34(2)\tab 27(2) \tab 12(1)\tab -7(1) \tab 4(1)\par
C(13);;\tab 39(2) \tab 48(2)\tab 23(2) \tab 5(1)\tab -10(1) \tab 0(1)\par
C(14);;\tab 37(2) \tab 38(2)\tab 22(1) \tab -7(1)\tab -6(1) \tab -1(1)\par
C(15);;\tab 32(2) \tab 25(1)\tab 26(1) \tab 0(1)\tab -3(1) \tab 1(1)\par
N(1);;\tab 24(1) \tab 26(1)\tab 14(1) \tab -1(1)\tab -1(1) \tab 1(1)\par
O(1);;\tab 48(1) \tab 29(1)\tab 36(1) \tab -4(1)\tab -4(1) \tab 11(1)\par
O(2);;\tab 33(1) \tab 35(1)\tab 28(1) \tab -6(1)\tab -10(1) \tab 5(1)\par
O(3);;\tab 58(1) \tab 25(1)\tab 19(1) \tab 0(1)\tab 0(1) \tab -6(1)\par
O(4);;\tab 51(1) \tab 29(1)\tab 11(1) \tab -2(1)\tab 2(1) \tab -1(1)\par
===E ANIS===
\page}
\pard\sl360\tqc\tx1200\tqc\tx2400\tqc\tx3600
\tqc\tx4800\tqc\tx6000\tqc\tx7200\tx8400
\par
{\fs18Table 5. ===B Hydr===
\pard\sl360\tqc\tx1200\tqc\tx2400\tqc\tx3600
\tqc\tx4800\tqc\tx6000\tqc\tx7200\tx8400
\par
H(2);;\tab 5223\tab 12224\tab 4099\tab 37\tab 1\par
H(3A);;\tab 2758\tab 12407\tab 1946\tab 35\tab 1\par
H(3B);;\tab 4071\tab 11144\tab 1840\tab 35\tab 1\par
H(4);;\tab 1282\tab 10107\tab 1863\tab 28\tab 1\par
H(5A);;\tab 2694\tab 13580\tab 4338\tab 33\tab 1\par
H(5B);;\tab 3347\tab 12839\tab 5878\tab 33\tab 1\par
H(6);;\tab 157\tab 12803\tab 4903\tab 26\tab 1\par
H(8A);;\tab -91\tab 10715\tab 8719\tab 54\tab 1\par
H(8B);;\tab 1095\tab 11827\tab 9642\tab 54\tab 1\par
H(8C);;\tab 1990\tab 10526\tab 9014\tab 54\tab 1\par
H(9A);;\tab -2003\tab 11175\tab 3969\tab 28\tab 1\par
H(9B);;\tab -1199\tab 9789\tab 3453\tab 28\tab 1\par
H(11);;\tab -1894\tab 13018\tab 1700\tab 35\tab 1\par
H(12);;\tab -3283\tab 13390\tab -725\tab 42\tab 1\par
H(13);;\tab -4486\tab 11587\tab -2145\tab 45\tab 1\par
H(14);;\tab -4279\tab 9418\tab -1194\tab 40\tab 1\par
H(15);;\tab -2854\tab 9030\tab 1222\tab 34\tab 1\par
===E Hydr===
\page}
}
