Table 1. Crystal data and structure refinement for C60N3MEM 1b
| Empirical formula | C64 H9 N3 O2 |
| Formula weight | 851.74 |
| Temperature | 193(2) K |
| Wavelength | 0.71073 A |
| Crystal system | Monoclinic |
| Space group | P 2(1)/c |
| Unit cell dimensions | a = 17.057(3) A alpha = 90 deg. |
| b = 14.108(3) A beta = 104.41(3) deg. | |
| c = 13.947(3) A gamma = 90 deg. | |
| Volume | 3250.6(11) A^3 |
| Z | 4 |
| Density (calculated) | 1.740 Mg/m^3 |
| Absorption coefficient | 0.106 mm^-1 |
| F(000) | 1720 |
| Crystal size | 0.25 x 0.25 x 0.10 mm |
| Theta range for data collection | 2.23 to 23.02 deg. |
| Index ranges | -18<=h<=18, 0<=k<=15, -15<=l<=0 |
| Reflections collected | 4746 |
| Independent reflections | 4527 [R(int) = 0.0407] |
| Reflections [I>2sigma(I)] | 2400 |
| Refinement method | Full-matrix least-squares on F^2 |
| Data / restraints / parameters | 4527 / 0 / 623 |
| Goodness-of-fit on F^2 | 1.048 |
| Final R indices [I>2sigma(I)] | R1 = 0.0906, wR2 = 0.1755 |
| R indices (all data) | R1 = 0.1706, wR2 = 0.2133 |
| Largest diff. peak and hole | 0.335 and -0.288 e.A^-3 |
Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 1. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.
x |
y |
z |
U(eq) | |
C(1) |
6005(4) |
-1318(5) |
2332(5) |
34(2) |
C(2) |
6102(4) |
-1828(5) |
1366(5) |
31(2) |
C(3) |
6065(4) |
-1180(5) |
479(5) |
30(2) |
C(4) |
5846(4) |
-249(5) |
466(6) |
38(2) |
C(5) |
5735(4) |
214(5) |
1367(7) |
44(2) |
C(6) |
5874(4) |
-244(5) |
2243(6) |
38(2) |
C(7) |
6318(5) |
192(6) |
3134(7) |
50(2) |
C(8) |
6840(5) |
-495(6) |
3714(5) |
47(2) |
C(9) |
6734(5) |
1381(5) |
3195(5) |
41(2) |
C(10) |
7387(4) |
1951(5) |
3220(5) |
36(2) |
C(11) |
7485(4) |
-2421(5) |
2332(5) |
36(2) |
C(12) |
6920(4) |
-2311(4) |
1454(5) |
27(2) |
C(13) |
7185(4) |
-2145(4) |
566(5) |
31(2) |
C(14) |
6666(4) |
-1449(5) |
-27(5) |
33(2) |
C(15) |
6980(5) |
-795(5) |
-590(5) |
41(2) |
C(16) |
6715(5) |
169(6) |
-615(5) |
43(2) |
C(17) |
6162(4) |
433(5) |
-103(6) |
44(2) |
C(18) |
6261(4) |
1329(5) |
438(7) |
47(2) |
C(19) |
6002(4) |
1200(5) |
1322(7) |
46(2) |
C(20) |
6406(4) |
1652(5) |
2205(7) |
44(2) |
C(21) |
6560(5) |
1140(6) |
3117(7) |
51(2) |
C(22) |
7358(5) |
1411(6) |
3699(6) |
46(2) |
C(23) |
7872(5) |
749(6) |
4271(5) |
50(2) |
C(24) |
7598(5) |
-223(6) |
4289(5) |
46(2) |
C(25) |
8282(5) |
-825(6) |
4322(5) |
53(2) |
C(26) |
8185(5) |
-1670(5) |
3796(5) |
46(2) |
C(27) |
8766(4) |
-1970(5) |
3270(6) |
41(2) |
C(28) |
8334(4) |
-2435(5) |
2375(5) |
35(2) |
C(29) |
8590(4) |
-2311(5) |
1513(6) |
36(2) |
C(30) |
8011(4) |
-2161(5) |
593(5) |
34(2) |
C(31) |
8327(4) |
-1481(5) |
23(5) |
39(2) |
C(32) |
7827(5) |
-819(6) |
-548(5) |
45(2) |
C(33) |
8099(5) |
158(6) |
-565(5) |
49(2) |
C(34) |
7413(5) |
751(6) |
-619(5) |
43(2) |
C(35) |
7503(5) |
1610(5) |
-100(5) |
43(2) |
C(36) |
6922(4) |
1906(5) |
428(6) |
48(2) |
C(37) |
7355(4) |
2378(5) |
1334(7) |
45(2) |
C(38) |
7104(5) |
2243(5) |
2206(7) |
49(2) |
C(39) |
7692(5) |
2103(5) |
3132(6) |
45(2) |
C(40) |
8515(4) |
2096(5) |
3150(6) |
39(2) |
C(41) |
9043(4) |
1403(5) |
3767(5) |
39(2) |
C(42) |
8729(5) |
740(6) |
4303(5) |
44(2) |
C(43) |
8990(5) |
-235(6) |
4331(5) |
48(2) |
C(44) |
9543(5) |
-527(6) |
3811(6) |
48(2) |
C(45) |
9430(4) |
-1412(5) |
3288(6) |
48(2) |
C(46) |
9697(4) |
-1276(5) |
2381(7) |
43(2) |
C(47) |
9293(4) |
-1705(5) |
1515(6) |
42(2) |
C(48) |
9123(4) |
-1190(6) |
588(6) |
47(2) |
C(49) |
9378(4) |
-266(5) |
573(6) |
44(2) |
C(50) |
8847(5) |
432(6) |
-20(6) |
45(2) |
C(51) |
8967(4) |
1312(5) |
512(5) |
37(2) |
C(52) |
8307(5) |
1892(5) |
480(5) |
38(2) |
C(53) |
8207(4) |
2366(5) |
1356(6) |
39(2) |
C(54) |
8777(4) |
2227(5) |
2248(6) |
37(2) |
C(55) |
9456(4) |
1618(5) |
2296(5) |
32(2) |
C(56) |
9549(4) |
1178(5) |
1442(6) |
41(2) |
C(57) |
9813(4) |
188(5) |
1485(6) |
41(2) |
C(58) |
9970(4) |
-302(5) |
2368(6) |
38(2) |
C(59) |
9875(4) |
156(5) |
3254(6) |
41(2) |
C(60) |
9621(4) |
1099(5) |
3231(5) |
36(2) |
N(1) |
5407(3) |
-2477(4) |
1188(5) |
44(2) |
N(2) |
5011(4) |
-2456(5) |
1914(6) |
62(2) |
N(3) |
5270(4) |
-1816(5) |
2557(6) |
64(2) |
C(61) |
5209(4) |
-3195(5) |
422(6) |
47(2) |
O(1) |
5772(3) |
-3944(3) |
566(4) |
44(1) |
C(62) |
5733(5) |
-4575(6) |
1350(6) |
54(2) |
C(63) |
6457(5) |
-5204(5) |
1527(6) |
54(2) |
O(2) |
7158(4) |
-4653(4) |
1949(5) |
74(2) |
C(64) |
7885(5) |
-5090(6) |
1962(6) |
57(2) |
Table 3. Bond lengths [A] and angles [deg] for 1.
Bond lengths [A] | |||
C(1)-C(9) |
1.503(10) |
C(29)-C(47) |
1.472(10) |
C(1)-C(6) |
1.532(10) |
C(30)-C(31) |
1.434(10) |
C(1)-N(3) |
1.536(8) |
C(31)-C(32) |
1.377(11) |
C(1)-C(2) |
1.573(9) |
C(31)-C(48) |
1.450(10) |
C(2)-N(1) |
1.470(8) |
C(32)-C(33) |
1.456(11) |
C(2)-C(3) |
1.527(9) |
C(33)-C(50) |
1.368(10) |
C(2)-C(12) |
1.530(9) |
C(33)-C(34) |
1.424(11) |
C(3)-C(4) |
1.364(9) |
C(34)-C(35) |
1.401(10) |
C(3)-C(14) |
1.433(9) |
C(35)-C(36) |
1.436(11) |
C(4)-C(17) |
1.435(10) |
C(35)-C(52) |
1.463(10) |
C(4)-C(5) |
1.470(11) |
C(36)-C(37) |
1.457(11) |
C(5)-C(6) |
1.350(11) |
C(37)-C(38) |
1.399(11) |
C(5)-C(19) |
1.470(10) |
C(37)-C(53) |
1.446(10) |
C(6)-C(7) |
1.423(11) |
C(38)-C(39) |
1.439(11) |
C(7)-C(21) |
1.401(10) |
C(39)-C(40) |
1.397(10) |
C(7)-C(8) |
1.424(11) |
C(40)-C(54) |
1.446(10) |
C(8)-C(24) |
1.395(11) |
C(40)-C(41) |
1.457(10) |
C(8)-C(9) |
1.433(10) |
C(41)-C(42) |
1.386(10) |
C(9)-C(10) |
1.366(10) |
C(41)-C(60) |
1.444(10) |
C(10)-C(26) |
1.453(10) |
C(42)-C(43) |
1.443(11) |
C(10)-C(11) |
1.451(10) |
C(43)-C(44) |
1.388(11) |
C(11)-C(12) |
1.366(9) |
C(44)-C(45) |
1.435(11) |
C(11)-C(28) |
1.434(9) |
C(44)-C(59) |
1.439(10) |
C(12)-C(13) |
1.440(9) |
C(45)-C(46) |
1.460(11) |
C(13)-C(30) |
1.400(9) |
C(46)-C(47) |
1.373(10) |
C(13)-C(14) |
1.438(9) |
C(46)-C(58) |
1.453(10) |
C(14)-C(15) |
1.402(10) |
C(47)-C(48) |
1.447(11) |
C(15)-C(32) |
1.431(10) |
C(48)-C(49) |
1.376(10) |
C(15)-C(16) |
1.432(10) |
C(49)-C(50) |
1.449(11) |
C(16)-C(17) |
1.369(10) |
C(49)-C(57) |
1.453(10) |
C(16)-C(34) |
1.447(10) |
C(50)-C(51) |
1.435(10) |
C(17)-C(18) |
1.460(11) |
C(51)-C(52) |
1.383(10) |
C(18)-C(36) |
1.393(10) |
C(51)-C(56) |
1.438(10) |
C(18)-C(19) |
1.422(11) |
C(52)-C(53) |
1.439(10) |
C(19)-C(20) |
1.405(11) |
C(53)-C(54) |
1.389(10) |
C(20)-C(21) |
1.430(11) |
C(54)-C(55) |
1.431(9) |
C(20)-C(38) |
1.454(10) |
C(55)-C(56) |
1.386(10) |
C(21)-C(22) |
1.452(11) |
C(55)-C(60) |
1.461(9) |
C(22)-C(23) |
1.388(11) |
C(56)-C(57) |
1.465(10) |
C(22)-C(39) |
1.459(10) |
C(57)-C(58) |
1.379(10) |
C(23)-C(24) |
1.451(11) |
C(58)-C(59) |
1.439(10) |
C(23)-C(42) |
1.452(11) |
C(59)-C(60) |
1.396(10) |
C(24)-C(25) |
1.436(12) |
N(1)-N(2) |
1.350(8) |
C(25)-C(26) |
1.388(11) |
N(1)-C(61) |
1.450(9) |
C(25)-C(43) |
1.463(10) |
N(2)-N(3) |
1.272(9) |
C(26)-C(27) |
1.436(11) |
C(61)-O(1) |
1.408(8) |
C(27)-C(45) |
1.374(10) |
O(1)-C(62) |
1.425(9) |
C(27)-C(28) |
1.440(10) |
C(62)-C(63) |
1.490(10) |
C(28)-C(29) |
1.388(10) |
C(63)-O(2) |
1.425(9) |
C(29)-C(30) |
1.427(10) |
O(2)-C(64) |
1.380(9) |
angles [deg] | |||
C(9)-C(1)-C(6) |
101.5(6) |
C(30)-C(31)-C(48) |
108.5(7) |
C(9)-C(1)-N(3) |
111.4(6) |
C(31)-C(32)-C(15) |
120.9(7) |
C(6)-C(1)-N(3) |
111.1(6) |
C(31)-C(32)-C(33) |
119.8(7) |
C(9)-C(1)-C(2) |
114.6(6) |
C(15)-C(32)-C(33) |
107.4(8) |
C(6)-C(1)-C(2) |
115.3(6) |
C(50)-C(33)-C(34) |
120.2(8) |
N(3)-C(1)-C(2) |
103.4(5) |
C(50)-C(33)-C(32) |
121.0(8) |
N(1)-C(2)-C(3) |
111.5(6) |
C(34)-C(33)-C(32) |
107.2(7) |
N(1)-C(2)-C(12) |
114.7(5) |
C(35)-C(34)-C(33) |
119.9(7) |
C(3)-C(2)-C(12) |
100.7(5) |
C(35)-C(34)-C(16) |
118.2(8) |
N(1)-C(2)-C(1) |
100.2(5) |
C(33)-C(34)-C(16) |
109.4(7) |
C(3)-C(2)-C(1) |
115.4(6) |
C(34)-C(35)-C(36) |
121.0(7) |
C(12)-C(2)-C(1) |
115.1(6) |
C(34)-C(35)-C(52) |
119.2(7) |
C(4)-C(3)-C(14) |
118.4(7) |
C(36)-C(35)-C(52) |
108.0(7) |
C(4)-C(3)-C(2) |
122.9(7) |
C(18)-C(36)-C(35) |
120.0(8) |
C(14)-C(3)-C(2) |
110.4(6) |
C(18)-C(36)-C(37) |
119.7(8) |
C(3)-C(4)-C(17) |
120.9(7) |
C(35)-C(36)-C(37) |
108.1(7) |
C(3)-C(4)-C(5) |
120.6(7) |
C(38)-C(37)-C(53) |
120.2(7) |
C(17)-C(4)-C(5) |
108.7(7) |
C(38)-C(37)-C(36) |
119.5(7) |
C(6)-C(5)-C(4) |
122.0(7) |
C(53)-C(37)-C(36) |
107.7(7) |
C(6)-C(5)-C(19) |
120.3(8) |
C(37)-C(38)-C(39) |
120.2(7) |
C(4)-C(5)-C(19) |
106.1(7) |
C(37)-C(38)-C(20) |
120.3(8) |
C(5)-C(6)-C(7) |
121.3(7) |
C(39)-C(38)-C(20) |
108.1(8) |
C(5)-C(6)-C(1) |
122.4(7) |
C(40)-C(39)-C(38) |
119.3(7) |
C(7)-C(6)-C(1) |
108.7(7) |
C(40)-C(39)-C(22) |
120.8(8) |
C(21)-C(7)-C(8) |
120.9(8) |
C(38)-C(39)-C(22) |
107.4(7) |
C(21)-C(7)-C(6) |
119.5(8) |
C(39)-C(40)-C(54) |
120.6(7) |
C(8)-C(7)-C(6) |
108.9(7) |
C(39)-C(40)-C(41) |
119.0(7) |
C(24)-C(8)-C(7) |
119.9(8) |
C(54)-C(40)-C(41) |
108.7(6) |
C(24)-C(8)-C(9) |
120.9(8) |
C(42)-C(41)-C(60) |
119.0(7) |
C(7)-C(8)-C(9) |
108.9(7) |
C(42)-C(41)-C(40) |
120.5(7) |
C(10)-C(9)-C(8) |
120.1(7) |
C(60)-C(41)-C(40) |
107.2(6) |
C(10)-C(9)-C(1) |
124.2(7) |
C(41)-C(42)-C(43) |
120.0(8) |
C(8)-C(9)-C(1) |
109.1(7) |
C(41)-C(42)-C(23) |
119.9(8) |
C(9)-C(10)-C(26) |
119.9(7) |
C(43)-C(42)-C(23) |
108.2(7) |
C(9)-C(10)-C(11) |
120.9(7) |
C(44)-C(43)-C(42) |
120.9(7) |
C(26)-C(10)-C(11) |
107.8(7) |
C(44)-C(43)-C(25) |
119.5(8) |
C(12)-C(11)-C(28) |
121.3(7) |
C(42)-C(43)-C(25) |
107.1(8) |
C(12)-C(11)-C(10) |
120.5(6) |
C(43)-C(44)-C(45) |
120.0(8) |
C(28)-C(11)-C(10) |
107.5(6) |
C(43)-C(44)-C(59) |
119.5(7) |
C(11)-C(12)-C(13) |
119.2(6) |
C(45)-C(44)-C(59) |
109.3(8) |
C(11)-C(12)-C(2) |
123.3(6) |
C(27)-C(45)-C(44) |
120.9(8) |
C(13)-C(12)-C(2) |
109.5(6) |
C(27)-C(45)-C(46) |
119.6(7) |
C(30)-C(13)-C(14) |
119.9(6) |
C(44)-C(45)-C(46) |
107.1(7) |
C(30)-C(13)-C(12) |
120.2(6) |
C(47)-C(46)-C(58) |
119.9(8) |
C(14)-C(13)-C(12) |
109.0(6) |
C(47)-C(46)-C(45) |
120.5(7) |
C(15)-C(14)-C(3) |
121.4(7) |
C(58)-C(46)-C(45) |
107.8(7) |
C(15)-C(14)-C(13) |
120.3(6) |
C(46)-C(47)-C(48) |
120.6(7) |
C(3)-C(14)-C(13) |
108.2(6) |
C(46)-C(47)-C(29) |
119.2(7) |
C(14)-C(15)-C(32) |
119.0(7) |
C(48)-C(47)-C(29) |
107.9(7) |
C(14)-C(15)-C(16) |
118.5(7) |
C(49)-C(48)-C(47) |
119.7(7) |
C(32)-C(15)-C(16) |
109.4(7) |
C(49)-C(48)-C(31) |
121.1(8) |
C(17)-C(16)-C(15) |
120.0(7) |
C(47)-C(48)-C(31) |
107.2(7) |
C(17)-C(16)-C(34) |
121.5(7) |
C(48)-C(49)-C(50) |
119.9(7) |
C(15)-C(16)-C(34) |
106.5(7) |
C(48)-C(49)-C(57) |
119.9(8) |
C(16)-C(17)-C(4) |
120.6(7) |
C(50)-C(49)-C(57) |
108.1(7) |
C(16)-C(17)-C(18) |
119.9(7) |
C(33)-C(50)-C(51) |
121.7(8) |
C(4)-C(17)-C(18) |
107.8(7) |
C(33)-C(50)-C(49) |
119.3(7) |
C(36)-C(18)-C(19) |
120.7(8) |
C(51)-C(50)-C(49) |
107.8(7) |
C(36)-C(18)-C(17) |
119.3(8) |
C(52)-C(51)-C(50) |
119.0(7) |
C(19)-C(18)-C(17) |
108.5(7) |
C(52)-C(51)-C(56) |
118.8(7) |
C(20)-C(19)-C(18) |
120.7(7) |
C(50)-C(51)-C(56) |
109.2(7) |
C(20)-C(19)-C(5) |
118.8(8) |
C(51)-C(52)-C(53) |
121.0(7) |
C(18)-C(19)-C(5) |
108.9(7) |
C(51)-C(52)-C(35) |
120.0(7) |
C(19)-C(20)-C(21) |
119.4(7) |
C(53)-C(52)-C(35) |
107.6(7) |
C(19)-C(20)-C(38) |
119.0(8) |
C(54)-C(53)-C(37) |
119.7(7) |
C(21)-C(20)-C(38) |
108.7(7) |
C(54)-C(53)-C(52) |
119.4(7) |
C(7)-C(21)-C(20) |
120.5(8) |
C(37)-C(53)-C(52) |
108.5(7) |
C(7)-C(21)-C(22) |
118.8(8) |
C(53)-C(54)-C(55) |
120.3(7) |
C(20)-C(21)-C(22) |
107.6(7) |
C(53)-C(54)-C(40) |
119.9(7) |
C(23)-C(22)-C(21) |
120.9(8) |
C(55)-C(54)-C(40) |
107.8(6) |
C(23)-C(22)-C(39) |
119.1(7) |
C(56)-C(55)-C(54) |
119.6(7) |
C(21)-C(22)-C(39) |
108.2(8) |
C(56)-C(55)-C(60) |
120.3(7) |
C(22)-C(23)-C(24) |
119.1(8) |
C(54)-C(55)-C(60) |
108.4(6) |
C(22)-C(23)-C(42) |
120.7(7) |
C(55)-C(56)-C(51) |
121.0(7) |
C(24)-C(23)-C(42) |
108.5(8) |
C(55)-C(56)-C(57) |
119.5(7) |
C(8)-C(24)-C(25) |
119.0(7) |
C(51)-C(56)-C(57) |
107.4(7) |
C(8)-C(24)-C(23) |
120.4(8) |
C(58)-C(57)-C(49) |
120.3(7) |
C(25)-C(24)-C(23) |
107.3(7) |
C(58)-C(57)-C(56) |
120.2(7) |
C(26)-C(25)-C(24) |
120.2(7) |
C(49)-C(57)-C(56) |
107.4(7) |
C(26)-C(25)-C(43) |
118.9(9) |
C(57)-C(58)-C(46) |
119.5(7) |
C(24)-C(25)-C(43) |
109.0(7) |
C(57)-C(58)-C(59) |
120.3(7) |
C(25)-C(26)-C(27) |
121.1(7) |
C(46)-C(58)-C(59) |
108.0(7) |
C(25)-C(26)-C(10) |
119.9(8) |
C(60)-C(59)-C(44) |
119.3(7) |
C(27)-C(26)-C(10) |
107.9(7) |
C(60)-C(59)-C(58) |
120.6(7) |
C(45)-C(27)-C(26) |
119.5(7) |
C(44)-C(59)-C(58) |
107.8(7) |
C(45)-C(27)-C(28) |
121.2(8) |
C(59)-C(60)-C(41) |
121.3(7) |
C(26)-C(27)-C(28) |
107.9(6) |
C(59)-C(60)-C(55) |
119.2(7) |
C(29)-C(28)-C(11) |
119.6(6) |
C(41)-C(60)-C(55) |
108.0(6) |
C(29)-C(28)-C(27) |
119.3(7) |
N(2)-N(1)-C(61) |
20.0(6) |
C(11)-C(28)-C(27) |
108.8(6) |
N(2)-N(1)-C(2) |
113.1(6) |
C(28)-C(29)-C(30) |
120.0(6) |
C(61)-N(1)-C(2) |
126.1(6) |
C(28)-C(29)-C(47) |
120.3(7) |
N(3)-N(2)-N(1) |
113.1(6) |
C(30)-C(29)-C(47) |
107.2(7) |
N(2)-N(3)-C(1) |
109.9(6) |
C(13)-C(30)-C(29) |
119.6(7) |
O(1)-C(61)-N(1) |
113.2(6) |
C(13)-C(30)-C(31) |
119.3(7) |
C(61)-O(1)-C(62) |
114.7(6) |
C(29)-C(30)-C(31) |
109.1(6) |
O(1)-C(62)-C(63) |
107.7(6) |
C(32)-C(31)-C(30) |
120.7(7) |
O(2)-C(63)-C(62) |
108.6(6) |
C(32)-C(31)-C(48) |
118.9(7) |
C(64)-O(2)-C(63) |
114.8(6) |
Table 4. Anisotropic displacement parameters (A^2 x 10^3) for 1.
The anisotropic displacement factor exponent takes the form:
-2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]
U11 |
U22 |
U33 |
U23 |
U13 |
U12 | |
C(1) |
28(4) |
40(4) |
41(5) |
-11(4) |
20(3) |
-14(3) |
C(2) |
20(4) |
27(4) |
44(4) |
0(3) |
8(3) |
-9(3) |
C(3) |
22(4) |
29(4) |
33(4) |
-5(3) |
-6(3) |
-7(3) |
C(4) |
12(3) |
45(5) |
48(5) |
7(4) |
-10(3) |
-2(3) |
C(5) |
15(4) |
45(5) |
69(6) |
-6(5) |
8(4) |
7(3) |
C(6) |
21(4) |
37(4) |
64(6) |
-8(4) |
24(4) |
-5(3) |
C(7) |
43(5) |
55(6) |
66(6) |
-20(5) |
40(5) |
-16(4) |
C(8) |
65(6) |
61(6) |
29(5) |
-2(4) |
36(4) |
-21(5) |
C(9) |
56(5) |
38(5) |
34(5) |
3(4) |
21(4) |
-24(4) |
C(10) |
49(5) |
30(4) |
31(4) |
14(3) |
11(4) |
-11(4) |
C(11) |
41(4) |
16(4) |
49(5) |
2(3) |
10(4) |
-3(3) |
C(12) |
27(4) |
17(3) |
34(4) |
-2(3) |
4(3) |
-10(3) |
C(13) |
39(4) |
18(4) |
36(4) |
-15(3) |
10(3) |
-7(3) |
C(14) |
40(4) |
36(4) |
24(4) |
-19(3) |
7(3) |
-14(3) |
C(15) |
50(5) |
46(5) |
20(4) |
-15(4) |
-2(4) |
-18(4) |
C(16) |
49(5) |
53(5) |
20(4) |
3(4) |
-3(4) |
-10(4) |
C(17) |
34(4) |
35(4) |
45(5) |
21(4) |
-23(4) |
0(4) |
C(18) |
29(4) |
30(4) |
72(6) |
20(4) |
-10(4) |
12(4) |
C(19) |
27(4) |
30(4) |
76(6) |
-4(4) |
4(4) |
18(4) |
C(20) |
32(4) |
32(4) |
72(6) |
-15(4) |
19(4) |
8(4) |
C(21) |
43(5) |
47(5) |
77(7) |
-26(5) |
43(5) |
-4(4) |
C(22) |
56(5) |
46(5) |
47(5) |
-24(4) |
33(5) |
-11(4) |
C(23) |
72(6) |
64(6) |
20(4) |
-17(4) |
21(4) |
-21(5) |
C(24) |
72(6) |
50(5) |
20(4) |
-5(4) |
20(4) |
-23(5) |
C(25) |
72(6) |
49(5) |
23(5) |
8(4) |
-15(4) |
-30(5) |
C(26) |
65(6) |
40(5) |
26(4) |
24(4) |
-5(4) |
-13(4) |
C(27) |
34(4) |
25(4) |
49(5) |
13(4) |
-16(4) |
9(3) |
C(28) |
38(4) |
18(4) |
44(5) |
7(3) |
2(4) |
3(3) |
C(29) |
27(4) |
18(4) |
62(6) |
-11(4) |
12(4) |
12(3) |
C(30) |
34(4) |
25(4) |
48(5) |
-21(4) |
19(4) |
-2(3) |
C(31) |
46(5) |
44(5) |
35(5) |
-26(4) |
27(4) |
-8(4) |
C(32) |
62(6) |
55(6) |
22(4) |
-24(4) |
20(4) |
-24(5) |
C(33) |
64(6) |
70(6) |
19(4) |
-4(4) |
24(4) |
-25(5) |
C(34) |
62(5) |
54(5) |
11(4) |
12(4) |
4(4) |
-17(5) |
C(35) |
56(5) |
39(5) |
28(4) |
21(4) |
-4(4) |
-2(4) |
C(36) |
41(5) |
31(4) |
62(6) |
29(4) |
-9(4) |
6(4) |
C(37) |
42(5) |
17(4) |
72(6) |
10(4) |
4(5) |
9(3) |
C(38) |
46(5) |
19(4) |
83(7) |
-12(4) |
15(5) |
6(4) |
C(39) |
58(5) |
25(4) |
57(6) |
-30(4) |
24(5) |
-8(4) |
C(40) |
38(4) |
23(4) |
52(5) |
-20(4) |
3(4) |
-10(3) |
C(41) |
38(4) |
43(5) |
30(4) |
-10(4) |
-2(4) |
-15(4) |
C(42) |
54(5) |
61(6) |
12(4) |
-9(4) |
-1(4) |
-22(4) |
C(43) |
53(5) |
53(5) |
26(4) |
9(4) |
-16(4) |
-15(4) |
C(44) |
36(4) |
44(5) |
46(5) |
10(4) |
-27(4) |
-5(4) |
C(45) |
29(4) |
30(4) |
71(6) |
12(4) |
-16(4) |
8(4) |
C(46) |
14(4) |
30(4) |
79(6) |
2(4) |
-1(4) |
9(3) |
C(47) |
29(4) |
26(4) |
71(6) |
-12(4) |
14(4) |
9(3) |
C(48) |
31(4) |
53(5) |
66(6) |
-29(5) |
29(4) |
-8(4) |
C(49) |
33(4) |
46(5) |
67(6) |
-18(5) |
38(4) |
-14(4) |
C(50) |
50(5) |
54(5) |
41(5) |
-7(4) |
31(4) |
-21(4) |
C(51) |
41(4) |
42(5) |
36(5) |
6(4) |
22(4) |
-13(4) |
C(52) |
55(5) |
30(4) |
29(4) |
14(4) |
8(4) |
-17(4) |
C(53) |
35(4) |
19(4) |
58(6) |
11(4) |
3(4) |
-3(3) |
C(54) |
39(4) |
21(4) |
52(5) |
-2(4) |
16(4) |
-14(3) |
C(55) |
22(4) |
27(4) |
48(5) |
-2(4) |
11(3) |
-14(3) |
C(56) |
18(4) |
38(5) |
2(6) |
3(4) |
21(4) |
-14(3) |
C(57) |
19(4) |
46(5) |
62(6) |
-5(4) |
20(4) |
-6(3) |
C(58) |
11(3) |
40(5) |
61(6) |
-7(4) |
7(3) |
6(3) |
C(59) |
18(4) |
34(4) |
59(5) |
6(4) |
-16(4) |
-4(3) |
C(60) |
27(4) |
36(4) |
38(5) |
-4(4) |
-8(3) |
-21(3) |
N(1) |
32(3) |
42(4) |
61(4) |
-9(3) |
15(3) |
-18(3) |
N(2) |
51(4) |
56(5) |
84(6) |
-16(4) |
27(4) |
-19(4) |
N(3) |
60(5) |
66(5) |
80(6) |
-15(4) |
44(4) |
-34(4) |
C(61) |
33(4) |
33(4) |
65(6) |
-4(4) |
-9(4) |
-11(4) |
O(1) |
41(3) |
42(3) |
47(3) |
1(3) |
9(3) |
-9(3) |
C(62) |
48(5) |
51(5) |
64(6) |
14(5) |
17(4) |
-1(4) |
C(63) |
59(6) |
36(5) |
65(6) |
-2(4) |
14(5) |
6(4) |
O(2) |
50(4) |
60(4) |
97(5) |
-25(4) |
-6(3) |
6(3) |
C(64) |
64(6) |
61(6) |
46(5) |
2(4) |
15(4) |
6(5) |
Table 5. Hydrogen coordinates ( x 10^4) and isotropic
displacement parameters (A^2 x 10^3) for 1.
x |
y |
z |
U(eq) | |
H(61A) |
4683(4) |
-3447(5) |
403(6) |
82(10) |
H(61B) |
5185(4) |
-2905(5) |
-208(6) |
82(10) |
H(62A) |
5241(5) |
-4935(6) |
1185(6) |
82(10) |
H(62B) |
5750(5) |
-4220(6) |
1942(6) |
82(10) |
H(63A) |
6497(5) |
-5462(5) |
904(6) |
82(10) |
H(63B) |
6409(5) |
-5718(5) |
1959(6) |
82(10) |
H(64A) |
8319(5) |
-4669(6) |
2259(6) |
82(10) |
H(64B) |
7930(5) |
-5662(6) |
2345(6) |
82(10) |
H(64C) |
7912(5) |
-5239(6) |
1300(6) |
82(10) |