{\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 00src478    \par
Empirical formula \tab ;;; C21 H24 Br N O;;;\par
Formula weight \tab 386.32\par
Temperature \tab 150(2) K\par
Wavelength \tab 0.71073 \'c5\par
Crystal system \tab Monoclinic\par
Space group \tab ;%; Cc;%; \par
Unit cell dimensions\tab a = 14.845(3) \'c5\tab\ab a= 90\'b0\par
\tab b = 15.000(3) \'c5\tab\ab b= 115.04(3)\'b0\par
\tab c = 9.0450(18) \'c5\tab\ab g = 90\'b0\par
Volume\tab 1824.8(6) \'c5}{\fs12 3}{\fs18\par
Z\tab 4\par
Density (calculated)\tab 1.406 Mg / m}{\fs12 3}{\fs18 \par
Absorption coefficient\tab 2.260 mm{\fs12 !1}\par
F(000)\tab 800\par
Crystal\tab plate; colourless\par
Crystal size\tab 0.24 x 0.18 x 0.05 mm}{\fs12 3}{\fs18\par
Theta range for data collection\tab 2.03 - 27.44\'b0\par
Index ranges\tab -16 <= h <= 19, -16 <= k <= 19, -11 <= l <= 11\par
Reflections collected\tab 7242\par
Independent reflections\tab 3768 [R(int) = 0.0642]\par
Completeness to theta = 27.44{\'b0}\tab 98.6 % \par
Absorption correction\tab Semi-empirical from equivalents\par
Max. and min. transmission\tab 0.8954 and 0.6131\par
Refinement method\tab Full-matrix least-squares on F}{\fs12 2}{\fs18\par
Data / restraints / parameters\tab 3768 / 2 / 220\par
Goodness-of-fit on F}{\fs12 2}{\fs18\tab 1.024\par
Final R indices [F}{\fs12 2}{\fs18  > 2sigma(F}{\fs12 2}{\fs18)]\tab R1 = 0.0481, wR2 = 0.1076\par
R indices (all data)\tab R1 = 0.0613, wR2 = 0.1159\par
Absolute structure parameter\tab -0.010(12)\par
Extinction coefficient\tab 0.0048(9)\par
Largest diff. peak and hole\tab 0.742 and -0.616 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 7873(3)\tab 6619(3)\tab 3330(5)\tab 31(1)\tab 1\par
C(2);;\tab 8602(3)\tab 6250(3)\tab 2961(5)\tab 33(1)\tab 1\par
C(3);;\tab 8352(3)\tab 5730(3)\tab 1569(5)\tab 35(1)\tab 1\par
C(4);;\tab 7356(4)\tab 5467(3)\tab 758(6)\tab 38(1)\tab 1\par
C(5);;\tab 6638(3)\tab 5893(3)\tab 1092(6)\tab 37(1)\tab 1\par
C(6);;\tab 6874(3)\tab 6557(3)\tab 2271(5)\tab 31(1)\tab 1\par
C(7);;\tab 6134(3)\tab 7295(3)\tab 2093(6)\tab 36(1)\tab 1\par
C(8);;\tab 6410(3)\tab 8194(3)\tab 1477(5)\tab 34(1)\tab 1\par
C(9);;\tab 6948(3)\tab 8033(3)\tab 406(5)\tab 30(1)\tab 1\par
C(10);;\tab 6530(4)\tab 7484(3)\tab -969(6)\tab 38(1)\tab 1\par
C(11);;\tab 7114(4)\tab 7011(3)\tab -1538(5)\tab 39(1)\tab 1\par
C(12);;\tab 8147(4)\tab 7037(3)\tab -716(6)\tab 37(1)\tab 1\par
C(13);;\tab 8546(3)\tab 7723(3)\tab 397(6)\tab 30(1)\tab 1\par
C(14);;\tab 7971(3)\tab 8233(3)\tab 955(5)\tab 28(1)\tab 1\par
C(15);;\tab 8772(4)\tab 6260(4)\tab -763(6)\tab 46(1)\tab 1\par
C(16);;\tab 9061(4)\tab 5638(3)\tab 787(6)\tab 43(1)\tab 1\par
C(17);;\tab 8523(3)\tab 8904(3)\tab 2250(5)\tab 30(1)\tab 1\par
C(18);;\tab 7473(3)\tab 10139(3)\tab 511(5)\tab 33(1)\tab 1\par
C(19);;\tab 6590(4)\tab 10557(4)\tab 676(7)\tab 51(1)\tab 1\par
C(20);;\tab 8838(4)\tab 10413(3)\tab 3252(6)\tab 39(1)\tab 1\par
C(21);;\tab 9723(4)\tab 10696(4)\tab 2958(6)\tab 45(1)\tab 1\par
N(1);;\tab 8216(3)\tab 9763(2)\tab 2042(4)\tab 29(1)\tab 1\par
O(1);;\tab 9280(2)\tab 8672(2)\tab 3458(4)\tab 39(1)\tab 1\par
Br(1);;\tab 8254(1)\tab 7313(1)\tab 5269(1)\tab 42(1)\tab 1\par
===E Coord=== \page}
\pard \sl360\tqdec\tx2880\tx11900
{\fs18 Table 3. ===B Bond===
\par
C(1)-C(2);;\tab 1.377(6)\par
C(1)-C(6);;\tab 1.386(6)\par
C(1)-Br(1);;\tab 1.908(4)\par
C(2)-C(3);;\tab 1.391(6)\par
C(3)-C(4);;\tab 1.401(7)\par
C(3)-C(16);;\tab 1.502(7)\par
C(4)-C(5);;\tab 1.383(7)\par
C(5)-C(6);;\tab 1.391(7)\par
C(6)-C(7);;\tab 1.520(7)\par
C(7)-C(8);;\tab 1.577(7)\par
C(8)-C(9);;\tab 1.514(6)\par
C(9)-C(10);;\tab 1.398(7)\par
C(9)-C(14);;\tab 1.416(6)\par
C(10)-C(11);;\tab 1.378(8)\par
C(11)-C(12);;\tab 1.394(7)\par
C(12)-C(13);;\tab 1.385(7)\par
C(12)-C(15);;\tab 1.502(7)\par
C(13)-C(14);;\tab 1.389(6)\par
C(14)-C(17);;\tab 1.498(6)\par
C(15)-C(16);;\tab 1.584(7)\par
C(17)-O(1);;\tab 1.240(5)\par
C(17)-N(1);;\tab 1.353(6)\par
C(18)-N(1);;\tab 1.470(5)\par
C(18)-C(19);;\tab 1.517(7)\par
C(20)-N(1);;\tab 1.465(6)\par
C(20)-C(21);;\tab 1.508(7)\par
\par
C(2)-C(1)-C(6);;\tab 121.8(4)\par
C(2)-C(1)-Br(1);;\tab 119.0(3)\par
C(6)-C(1)-Br(1);;\tab 119.1(3)\par
C(1)-C(2)-C(3);;\tab 120.6(4)\par
C(2)-C(3)-C(4);;\tab 116.7(4)\par
C(2)-C(3)-C(16);;\tab 120.4(4)\par
C(4)-C(3)-C(16);;\tab 121.5(4)\par
C(5)-C(4)-C(3);;\tab 119.7(4)\par
C(4)-C(5)-C(6);;\tab 122.1(4)\par
C(1)-C(6)-C(5);;\tab 115.3(4)\par
C(1)-C(6)-C(7);;\tab 122.6(4)\par
C(5)-C(6)-C(7);;\tab 120.2(4)\par
C(6)-C(7)-C(8);;\tab 112.1(4)\par
C(9)-C(8)-C(7);;\tab 112.1(4)\par
C(10)-C(9)-C(14);;\tab 116.3(4)\par
C(10)-C(9)-C(8);;\tab 120.5(4)\par
C(14)-C(9)-C(8);;\tab 121.4(4)\par
C(11)-C(10)-C(9);;\tab 121.6(5)\par
C(10)-C(11)-C(12);;\tab 120.7(4)\par
C(13)-C(12)-C(11);;\tab 116.4(4)\par
C(13)-C(12)-C(15);;\tab 121.2(4)\par
C(11)-C(12)-C(15);;\tab 121.1(5)\par
C(12)-C(13)-C(14);;\tab 122.2(4)\par
C(13)-C(14)-C(9);;\tab 119.3(4)\par
C(13)-C(14)-C(17);;\tab 115.9(4)\par
C(9)-C(14)-C(17);;\tab 124.5(4)\par
C(12)-C(15)-C(16);;\tab 111.8(4)\par
C(3)-C(16)-C(15);;\tab 112.4(4)\par
O(1)-C(17)-N(1);;\tab 121.0(4)\par
O(1)-C(17)-C(14);;\tab 119.5(4)\par
N(1)-C(17)-C(14);;\tab 119.4(4)\par
N(1)-C(18)-C(19);;\tab 113.6(4)\par
N(1)-C(20)-C(21);;\tab 112.1(4)\par
C(17)-N(1)-C(20);;\tab 117.5(4)\par
C(17)-N(1)-C(18);;\tab 124.8(4)\par
C(20)-N(1)-C(18);;\tab 115.7(4)\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 37(2) \tab 23(2)\tab 26(2) \tab 4(2)\tab 9(2) \tab -7(2)\par
C(2);;\tab 29(2) \tab 32(2)\tab 28(2) \tab 2(2)\tab 2(2) \tab -3(2)\par
C(3);;\tab 42(3) \tab 24(2)\tab 35(2) \tab 4(2)\tab 11(2) \tab 4(2)\par
C(4);;\tab 44(3) \tab 30(3)\tab 31(2) \tab -3(2)\tab 7(2) \tab -5(2)\par
C(5);;\tab 37(2) \tab 29(2)\tab 34(2) \tab 0(2)\tab 7(2) \tab -9(2)\par
C(6);;\tab 33(2) \tab 29(2)\tab 32(2) \tab 4(2)\tab 14(2) \tab -8(2)\par
C(7);;\tab 27(2) \tab 40(3)\tab 41(3) \tab 0(2)\tab 15(2) \tab -8(2)\par
C(8);;\tab 25(2) \tab 34(3)\tab 39(2) \tab -1(2)\tab 11(2) \tab -2(2)\par
C(9);;\tab 31(2) \tab 28(2)\tab 26(2) \tab 4(2)\tab 7(2) \tab 2(2)\par
C(10);;\tab 35(2) \tab 43(3)\tab 25(2) \tab 2(2)\tab 2(2) \tab -2(2)\par
C(11);;\tab 49(3) \tab 39(3)\tab 25(2) \tab -1(2)\tab 10(2) \tab -2(2)\par
C(12);;\tab 50(3) \tab 34(2)\tab 31(2) \tab 4(2)\tab 22(2) \tab 4(2)\par
C(13);;\tab 33(3) \tab 30(2)\tab 31(2) \tab 3(2)\tab 17(2) \tab 1(2)\par
C(14);;\tab 30(2) \tab 29(2)\tab 23(2) \tab 6(2)\tab 9(2) \tab 1(2)\par
C(15);;\tab 59(3) \tab 44(3)\tab 44(3) \tab -5(2)\tab 31(3) \tab 6(2)\par
C(16);;\tab 45(3) \tab 39(3)\tab 41(3) \tab -3(2)\tab 16(2) \tab 6(2)\par
C(17);;\tab 30(2) \tab 31(2)\tab 26(2) \tab 6(2)\tab 10(2) \tab -5(2)\par
C(18);;\tab 33(2) \tab 31(2)\tab 33(2) \tab 2(2)\tab 14(2) \tab 4(2)\par
C(19);;\tab 45(3) \tab 41(3)\tab 69(4) \tab 9(3)\tab 28(3) \tab 13(2)\par
C(20);;\tab 47(3) \tab 30(2)\tab 36(3) \tab -8(2)\tab 14(2) \tab -10(2)\par
C(21);;\tab 40(3) \tab 47(3)\tab 42(3) \tab 7(2)\tab 13(2) \tab -13(2)\par
N(1);;\tab 30(2) \tab 28(2)\tab 29(2) \tab -2(2)\tab 13(2) \tab -3(1)\par
O(1);;\tab 35(2) \tab 38(2)\tab 32(2) \tab 3(1)\tab 2(1) \tab -2(1)\par
Br(1);;\tab 48(1) \tab 48(1)\tab 28(1) \tab -4(1)\tab 14(1) \tab -8(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 9282\tab 6352\tab 3663\tab 40\tab 1\par
H(4);;\tab 7175\tab 4997\tab -19\tab 46\tab 1\par
H(5);;\tab 5961\tab 5728\tab 498\tab 44\tab 1\par
H(7A);;\tab 6115\tab 7399\tab 3161\tab 43\tab 1\par
H(7B);;\tab 5463\tab 7104\tab 1311\tab 43\tab 1\par
H(8A);;\tab 5794\tab 8536\tab 854\tab 40\tab 1\par
H(8B);;\tab 6837\tab 8557\tab 2431\tab 40\tab 1\par
H(10);;\tab 5827\tab 7437\tab -1523\tab 45\tab 1\par
H(11);;\tab 6809\tab 6663\tab -2501\tab 47\tab 1\par
H(13);;\tab 9236\tab 7850\tab 793\tab 36\tab 1\par
H(15A);;\tab 9386\tab 6484\tab -813\tab 55\tab 1\par
H(15B);;\tab 8401\tab 5906\tab -1762\tab 55\tab 1\par
H(16A);;\tab 9068\tab 5010\tab 458\tab 51\tab 1\par
H(16B);;\tab 9740\tab 5791\tab 1597\tab 51\tab 1\par
H(18A);;\tab 7230\tab 9659\tab -319\tab 39\tab 1\par
H(18B);;\tab 7797\tab 10596\tab 111\tab 39\tab 1\par
H(19A);;\tab 6252\tab 10105\tab 1041\tab 76\tab 1\par
H(19B);;\tab 6127\tab 10796\tab -382\tab 76\tab 1\par
H(19C);;\tab 6822\tab 11042\tab 1478\tab 76\tab 1\par
H(20A);;\tab 9073\tab 10149\tab 4356\tab 46\tab 1\par
H(20B);;\tab 8433\tab 10944\tab 3215\tab 46\tab 1\par
H(21A);;\tab 10125\tab 10172\tab 2993\tab 67\tab 1\par
H(21B);;\tab 10125\tab 11120\tab 3804\tab 67\tab 1\par
H(21C);;\tab 9493\tab 10981\tab 1884\tab 67\tab 1\par
===E Hydr===
\page}
}