{\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 00src399    \par
Empirical formula \tab ;;; C21 H24 Cl2 N4 O4;;;\par
Formula weight \tab 467.34\par
Temperature \tab 150(2) K\par
Wavelength \tab 0.71073 \'c5\par
Crystal system \tab Triclinic\par
Space group \tab ;%; P-1;%; \par
Unit cell dimensions\tab a = 6.5051(13) \'c5\tab\ab a= 100.36(3)\'b0\par
\tab b = 10.758(2) \'c5\tab\ab b= 101.24(3)\'b0\par
\tab c = 16.079(3) \'c5\tab\ab g = 93.97(3)\'b0\par
Volume\tab 1079.3(4) \'c5}{\fs12 3}{\fs18\par
Z\tab 2\par
Density (calculated)\tab 1.438 Mg / m}{\fs12 3}{\fs18 \par
Absorption coefficient\tab 0.337 mm{\fs12 !1}\par
F(000)\tab 488\par
Crystal\tab needle; colourless\par
Crystal size\tab 0.40 x 0.04 x 0.02 mm}{\fs12 3}{\fs18\par
Theta range for data collection\tab 2.95 - 27.50\'b0\par
Index ranges\tab -8 <= h <= 8, -13 <= k <= 13, -20 <= l <= 20\par
Reflections collected\tab 20953\par
Independent reflections\tab 4955 [R(int) = 0.0728]\par
Completeness to theta = 27.50{\'b0}\tab 99.8 % \par
Absorption correction\tab Semi-empirical from equivalents\par
Max. and min. transmission\tab 0.9933 and 0.8769\par
Refinement method\tab Full-matrix least-squares on F}{\fs12 2}{\fs18\par
Data / restraints / parameters\tab 4955 / 0 / 283\par
Goodness-of-fit on F}{\fs12 2}{\fs18\tab 1.035\par
Final R indices [F}{\fs12 2}{\fs18  > 2sigma(F}{\fs12 2}{\fs18)]\tab R1 = 0.0449, wR2 = 0.1053\par
R indices (all data)\tab R1 = 0.0767, wR2 = 0.1182\par
Extinction coefficient\tab 0.011(2)\par
Largest diff. peak and hole\tab 0.291 and -0.335 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
Cl(1);;\tab 3044(1)\tab 5132(1)\tab 1955(1)\tab 43(1)\tab 1\par
Cl(2);;\tab -898(1)\tab 6143(1)\tab 2198(1)\tab 45(1)\tab 1\par
O(1);;\tab 8816(2)\tab 2768(1)\tab 3213(1)\tab 30(1)\tab 1\par
O(2);;\tab 3571(2)\tab 875(1)\tab 4188(1)\tab 29(1)\tab 1\par
O(3);;\tab 3810(2)\tab -3941(1)\tab 4203(1)\tab 31(1)\tab 1\par
O(4);;\tab 9990(2)\tab -1714(1)\tab 4219(1)\tab 27(1)\tab 1\par
N(1);;\tab 7568(2)\tab 200(2)\tab 1969(1)\tab 25(1)\tab 1\par
N(2);;\tab 6727(2)\tab -1343(1)\tab 2733(1)\tab 21(1)\tab 1\par
N(3);;\tab 5844(2)\tab 1967(1)\tab 3590(1)\tab 23(1)\tab 1\par
N(4);;\tab 7145(2)\tab -3085(1)\tab 4221(1)\tab 22(1)\tab 1\par
C(1);;\tab 6757(3)\tab 2209(2)\tab 1045(1)\tab 37(1)\tab 1\par
C(2);;\tab 6267(4)\tab 3120(2)\tab 558(1)\tab 46(1)\tab 1\par
C(3);;\tab 7546(5)\tab 3426(2)\tab 23(1)\tab 55(1)\tab 1\par
C(4);;\tab 9293(5)\tab 2812(3)\tab -35(1)\tab 59(1)\tab 1\par
C(5);;\tab 9801(4)\tab 1891(2)\tab 448(1)\tab 44(1)\tab 1\par
C(6);;\tab 8549(3)\tab 1587(2)\tab 1003(1)\tab 33(1)\tab 1\par
C(7);;\tab 9231(3)\tab 665(2)\tab 1584(1)\tab 31(1)\tab 1\par
C(8);;\tab 5995(3)\tab -780(2)\tab 1401(1)\tab 32(1)\tab 1\par
C(9);;\tab 4897(3)\tab -1260(2)\tab 2048(1)\tab 29(1)\tab 1\par
C(10);;\tab 8351(2)\tab -321(2)\tab 2738(1)\tab 22(1)\tab 1\par
C(11);;\tab 8596(2)\tab 676(2)\tab 3600(1)\tab 20(1)\tab 1\par
C(12);;\tab 7869(3)\tab 1917(2)\tab 3432(1)\tab 22(1)\tab 1\par
C(13);;\tab 4569(3)\tab 2999(2)\tab 3447(1)\tab 33(1)\tab 1\par
C(14);;\tab 5230(2)\tab 985(2)\tab 3956(1)\tab 21(1)\tab 1\par
C(15);;\tab 6993(2)\tab 143(2)\tab 4066(1)\tab 19(1)\tab 1\par
C(16);;\tab 6428(2)\tab -1267(2)\tab 3618(1)\tab 19(1)\tab 1\par
C(17);;\tab 4369(2)\tab -1965(2)\tab 3699(1)\tab 22(1)\tab 1\par
C(18);;\tab 4965(2)\tab -3114(2)\tab 4056(1)\tab 22(1)\tab 1\par
C(19);;\tab 8312(3)\tab -4034(2)\tab 4586(1)\tab 33(1)\tab 1\par
C(20);;\tab 8112(2)\tab -2013(2)\tab 4052(1)\tab 20(1)\tab 1\par
C(21);;\tab 657(3)\tab 4886(2)\tab 2301(1)\tab 38(1)\tab 1\par
===E Coord=== \page}
\pard \sl360\tqdec\tx2880\tx11900
{\fs18 Table 3. ===B Bond===
\par
Cl(1)-C(21);;\tab 1.767(2)\par
Cl(2)-C(21);;\tab 1.756(2)\par
O(1)-C(12);;\tab 1.210(2)\par
O(2)-C(14);;\tab 1.2137(19)\par
O(3)-C(18);;\tab 1.210(2)\par
O(4)-C(20);;\tab 1.2062(19)\par
N(1)-C(7);;\tab 1.450(2)\par
N(1)-C(8);;\tab 1.460(2)\par
N(1)-C(10);;\tab 1.466(2)\par
N(2)-C(16);;\tab 1.463(2)\par
N(2)-C(10);;\tab 1.468(2)\par
N(2)-C(9);;\tab 1.475(2)\par
N(3)-C(14);;\tab 1.371(2)\par
N(3)-C(12);;\tab 1.392(2)\par
N(3)-C(13);;\tab 1.455(2)\par
N(4)-C(20);;\tab 1.370(2)\par
N(4)-C(18);;\tab 1.388(2)\par
N(4)-C(19);;\tab 1.454(2)\par
C(1)-C(2);;\tab 1.377(3)\par
C(1)-C(6);;\tab 1.391(3)\par
C(2)-C(3);;\tab 1.373(3)\par
C(3)-C(4);;\tab 1.364(4)\par
C(4)-C(5);;\tab 1.384(3)\par
C(5)-C(6);;\tab 1.385(3)\par
C(6)-C(7);;\tab 1.512(3)\par
C(8)-C(9);;\tab 1.513(3)\par
C(10)-C(11);;\tab 1.566(2)\par
C(11)-C(12);;\tab 1.499(2)\par
C(11)-C(15);;\tab 1.533(2)\par
C(14)-C(15);;\tab 1.513(2)\par
C(15)-C(16);;\tab 1.543(2)\par
C(16)-C(17);;\tab 1.530(2)\par
C(16)-C(20);;\tab 1.535(2)\par
C(17)-C(18);;\tab 1.497(3)\par
\par
C(7)-N(1)-C(8);;\tab 115.84(14)\par
C(7)-N(1)-C(10);;\tab 113.40(14)\par
C(8)-N(1)-C(10);;\tab 105.78(14)\par
C(16)-N(2)-C(10);;\tab 108.14(13)\par
C(16)-N(2)-C(9);;\tab 118.78(12)\par
C(10)-N(2)-C(9);;\tab 107.19(13)\par
C(14)-N(3)-C(12);;\tab 112.73(14)\par
C(14)-N(3)-C(13);;\tab 123.10(14)\par
C(12)-N(3)-C(13);;\tab 124.01(15)\par
C(20)-N(4)-C(18);;\tab 112.61(15)\par
C(20)-N(4)-C(19);;\tab 122.79(14)\par
C(18)-N(4)-C(19);;\tab 124.49(15)\par
C(2)-C(1)-C(6);;\tab 120.6(2)\par
C(3)-C(2)-C(1);;\tab 120.3(2)\par
C(4)-C(3)-C(2);;\tab 119.8(2)\par
C(3)-C(4)-C(5);;\tab 120.6(2)\par
C(4)-C(5)-C(6);;\tab 120.4(2)\par
C(5)-C(6)-C(1);;\tab 118.3(2)\par
C(5)-C(6)-C(7);;\tab 119.64(19)\par
C(1)-C(6)-C(7);;\tab 121.93(17)\par
N(1)-C(7)-C(6);;\tab 113.48(15)\par
N(1)-C(8)-C(9);;\tab 101.25(14)\par
N(2)-C(9)-C(8);;\tab 100.56(13)\par
N(1)-C(10)-N(2);;\tab 105.18(13)\par
N(1)-C(10)-C(11);;\tab 112.78(14)\par
N(2)-C(10)-C(11);;\tab 107.91(13)\par
C(12)-C(11)-C(15);;\tab 104.91(13)\par
C(12)-C(11)-C(10);;\tab 111.40(14)\par
C(15)-C(11)-C(10);;\tab 104.41(13)\par
O(1)-C(12)-N(3);;\tab 123.47(17)\par
O(1)-C(12)-C(11);;\tab 128.49(15)\par
N(3)-C(12)-C(11);;\tab 108.02(14)\par
O(2)-C(14)-N(3);;\tab 124.01(16)\par
O(2)-C(14)-C(15);;\tab 126.98(16)\par
N(3)-C(14)-C(15);;\tab 108.91(13)\par
C(14)-C(15)-C(11);;\tab 103.87(14)\par
C(14)-C(15)-C(16);;\tab 116.11(13)\par
C(11)-C(15)-C(16);;\tab 105.37(13)\par
N(2)-C(16)-C(17);;\tab 115.12(13)\par
N(2)-C(16)-C(20);;\tab 105.93(13)\par
C(17)-C(16)-C(20);;\tab 102.87(13)\par
N(2)-C(16)-C(15);;\tab 105.97(14)\par
C(17)-C(16)-C(15);;\tab 118.82(14)\par
C(20)-C(16)-C(15);;\tab 107.13(13)\par
C(18)-C(17)-C(16);;\tab 106.12(13)\par
O(3)-C(18)-N(4);;\tab 123.52(17)\par
O(3)-C(18)-C(17);;\tab 127.92(15)\par
N(4)-C(18)-C(17);;\tab 108.54(14)\par
O(4)-C(20)-N(4);;\tab 124.98(16)\par
O(4)-C(20)-C(16);;\tab 125.87(16)\par
N(4)-C(20)-C(16);;\tab 109.15(13)\par
Cl(2)-C(21)-Cl(1);;\tab 112.02(12)\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
Cl(1);;\tab 54(1) \tab 40(1)\tab 42(1) \tab 15(1)\tab 21(1) \tab 11(1)\par
Cl(2);;\tab 47(1) \tab 39(1)\tab 49(1) \tab 5(1)\tab 8(1) \tab 10(1)\par
O(1);;\tab 33(1) \tab 23(1)\tab 36(1) \tab 9(1)\tab 11(1) \tab -4(1)\par
O(2);;\tab 20(1) \tab 28(1)\tab 43(1) \tab 10(1)\tab 11(1) \tab 5(1)\par
O(3);;\tab 28(1) \tab 27(1)\tab 42(1) \tab 13(1)\tab 8(1) \tab -2(1)\par
O(4);;\tab 17(1) \tab 28(1)\tab 37(1) \tab 8(1)\tab 5(1) \tab 3(1)\par
N(1);;\tab 28(1) \tab 25(1)\tab 22(1) \tab 7(1)\tab 6(1) \tab -1(1)\par
N(2);;\tab 21(1) \tab 21(1)\tab 22(1) \tab 5(1)\tab 4(1) \tab -1(1)\par
N(3);;\tab 22(1) \tab 19(1)\tab 31(1) \tab 7(1)\tab 6(1) \tab 4(1)\par
N(4);;\tab 21(1) \tab 19(1)\tab 27(1) \tab 9(1)\tab 5(1) \tab 5(1)\par
C(1);;\tab 51(1) \tab 34(1)\tab 26(1) \tab 7(1)\tab 6(1) \tab -2(1)\par
C(2);;\tab 69(2) \tab 35(1)\tab 30(1) \tab 5(1)\tab 1(1) \tab 2(1)\par
C(3);;\tab 99(2) \tab 32(1)\tab 30(1) \tab 11(1)\tab 2(1) \tab -6(1)\par
C(4);;\tab 97(2) \tab 47(2)\tab 33(1) \tab 12(1)\tab 23(1) \tab -20(1)\par
C(5);;\tab 61(1) \tab 39(1)\tab 33(1) \tab 5(1)\tab 17(1) \tab -8(1)\par
C(6);;\tab 48(1) \tab 25(1)\tab 22(1) \tab 2(1)\tab 9(1) \tab -8(1)\par
C(7);;\tab 33(1) \tab 31(1)\tab 31(1) \tab 7(1)\tab 14(1) \tab 1(1)\par
C(8);;\tab 39(1) \tab 31(1)\tab 24(1) \tab 7(1)\tab 3(1) \tab -4(1)\par
C(9);;\tab 28(1) \tab 29(1)\tab 26(1) \tab 7(1)\tab 0(1) \tab -5(1)\par
C(10);;\tab 21(1) \tab 22(1)\tab 25(1) \tab 7(1)\tab 7(1) \tab 3(1)\par
C(11);;\tab 18(1) \tab 20(1)\tab 23(1) \tab 5(1)\tab 4(1) \tab 0(1)\par
C(12);;\tab 22(1) \tab 22(1)\tab 21(1) \tab 0(1)\tab 3(1) \tab -2(1)\par
C(13);;\tab 32(1) \tab 24(1)\tab 48(1) \tab 15(1)\tab 9(1) \tab 10(1)\par
C(14);;\tab 20(1) \tab 21(1)\tab 23(1) \tab 3(1)\tab 4(1) \tab 1(1)\par
C(15);;\tab 16(1) \tab 19(1)\tab 22(1) \tab 6(1)\tab 3(1) \tab 0(1)\par
C(16);;\tab 17(1) \tab 19(1)\tab 22(1) \tab 6(1)\tab 4(1) \tab 3(1)\par
C(17);;\tab 18(1) \tab 22(1)\tab 27(1) \tab 7(1)\tab 4(1) \tab 1(1)\par
C(18);;\tab 22(1) \tab 21(1)\tab 23(1) \tab 4(1)\tab 4(1) \tab -2(1)\par
C(19);;\tab 29(1) \tab 26(1)\tab 44(1) \tab 15(1)\tab 3(1) \tab 7(1)\par
C(20);;\tab 20(1) \tab 20(1)\tab 21(1) \tab 3(1)\tab 5(1) \tab 2(1)\par
C(21);;\tab 45(1) \tab 28(1)\tab 42(1) \tab 10(1)\tab 10(1) \tab 0(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(1);;\tab 5861\tab 2003\tab 1413\tab 44\tab 1\par
H(2);;\tab 5039\tab 3539\tab 593\tab 56\tab 1\par
H(3);;\tab 7214\tab 4063\tab -306\tab 66\tab 1\par
H(4);;\tab 10169\tab 3019\tab -410\tab 70\tab 1\par
H(5);;\tab 11016\tab 1464\tab 398\tab 53\tab 1\par
H(7A);;\tab 9736\tab -68\tab 1243\tab 37\tab 1\par
H(7B);;\tab 10429\tab 1090\tab 2052\tab 37\tab 1\par
H(8A);;\tab 6663\tab -1462\tab 1086\tab 39\tab 1\par
H(8B);;\tab 5009\tab -419\tab 981\tab 39\tab 1\par
H(9A);;\tab 3952\tab -653\tab 2262\tab 34\tab 1\par
H(9B);;\tab 4081\tab -2101\tab 1800\tab 34\tab 1\par
H(10);;\tab 9721\tab -673\tab 2701\tab 26\tab 1\par
H(11);;\tab 10064\tab 787\tab 3955\tab 24\tab 1\par
H(13A);;\tab 3083\tab 2657\tab 3246\tab 50\tab 1\par
H(13B);;\tab 5024\tab 3416\tab 3010\tab 50\tab 1\par
H(13C);;\tab 4741\tab 3618\tab 3990\tab 50\tab 1\par
H(15);;\tab 7635\tab 217\tab 4693\tab 23\tab 1\par
H(17A);;\tab 3665\tab -1413\tab 4094\tab 27\tab 1\par
H(17B);;\tab 3398\tab -2219\tab 3127\tab 27\tab 1\par
H(19A);;\tab 8340\tab -4762\tab 4125\tab 49\tab 1\par
H(19B);;\tab 7625\tab -4318\tab 5020\tab 49\tab 1\par
H(19C);;\tab 9758\tab -3663\tab 4858\tab 49\tab 1\par
H(21A);;\tab -148\tab 4084\tab 1953\tab 46\tab 1\par
H(21B);;\tab 977\tab 4796\tab 2914\tab 46\tab 1\par
===E Hydr===
\page}
}
