Atomic coordinates [Å]
(optimized)
| 125 |
|
|
|
| /CeCl CeCl-singlepoint |
|
|
|
| Ce |
-1.087928 |
5.579808 |
10.236559 |
| Cl |
-1.208838 |
5.345202 |
7.582337 |
| P |
2.501220 |
5.742815 |
11.017558 |
| P |
-2.896676 |
8.690256 |
10.993949 |
| P |
-2.747466 |
2.554439 |
11.494698 |
| N |
0.941169 |
5.937489 |
10.841970 |
| N |
-2.312647 |
7.224677 |
10.875138 |
| N |
-1.795417 |
3.769796 |
11.149746 |
| C |
-5.291252 |
8.029164 |
12.361741 |
| H |
-5.969057 |
8.536828 |
11.665753 |
| H |
-5.819024 |
7.940492 |
13.324890 |
| H |
-5.095002 |
7.014355 |
11.992884 |
| C |
-3.978615 |
8.800866 |
12.597359 |
| C |
2.903483 |
3.889248 |
11.410161 |
| C |
-2.734128 |
1.280207 |
10.038575 |
| C |
3.105080 |
6.849136 |
12.487943 |
| C |
-1.454263 |
9.977299 |
11.107949 |
| C |
-1.284261 |
1.168236 |
9.522950 |
| H |
-0.892281 |
2.155808 |
9.249138 |
| H |
-1.290301 |
0.541582 |
8.617222 |
| H |
-0.597694 |
0.708849 |
10.240128 |
| C |
-4.858158 |
4.251870 |
10.705038 |
| H |
-4.149103 |
5.088597 |
10.770727 |
| H |
-5.866214 |
4.655024 |
10.896772 |
| H |
-4.846634 |
3.867372 |
9.681638 |
| C |
3.400955 |
6.265992 |
9.387508 |
| C |
-4.793235 |
7.810069 |
9.103129 |
| H |
-5.551010 |
7.562732 |
9.852320 |
| H |
-4.129831 |
6.944865 |
8.980527 |
| H |
-5.312043 |
7.979268 |
8.146341 |
| C |
-3.227561 |
8.032924 |
13.706216 |
| H |
-2.892982 |
7.054679 |
13.335841 |
| H |
-3.917229 |
7.874713 |
14.550526 |
| H |
-2.355280 |
8.571493 |
14.088997 |
| C |
2.006278 |
3.010774 |
10.514479 |
| H |
0.943731 |
3.213355 |
10.706690 |
| H |
2.194771 |
1.955095 |
10.770028 |
| H |
2.193575 |
3.128991 |
9.443904 |
| C |
-2.106112 |
1.706951 |
13.113995 |
| C |
2.047793 |
6.733421 |
13.606800 |
| H |
1.038313 |
6.863819 |
13.194544 |
| H |
2.233028 |
7.528371 |
14.346543 |
| H |
2.081701 |
5.776012 |
14.135651 |
| C |
-0.800022 |
9.884237 |
12.500296 |
| H |
-1.427374 |
10.293989 |
13.300357 |
| H |
0.131514 |
10.472496 |
12.483922 |
| H |
-0.534377 |
8.847528 |
12.746272 |
| C |
-4.926334 |
10.279770 |
9.597780 |
| H |
-5.689434 |
10.115450 |
10.368578 |
| H |
-5.458748 |
10.438754 |
8.645957 |
| H |
-4.395165 |
11.209985 |
9.834148 |
| C |
-0.817858 |
0.927280 |
12.786262 |
| H |
-0.090350 |
1.562633 |
12.265206 |
| H |
-1.000125 |
0.028298 |
12.186257 |
| H |
-0.360923 |
0.599875 |
13.733933 |
| C |
3.087351 |
8.323225 |
12.038765 |
| H |
3.876308 |
8.561173 |
11.315725 |
| H |
3.254425 |
8.956875 |
12.924475 |
| H |
2.115263 |
8.597156 |
11.609686 |
| C |
-1.684947 |
2.834752 |
14.080192 |
| H |
-1.101907 |
2.390854 |
14.902738 |
| H |
-2.534695 |
3.361862 |
14.524798 |
| H |
-1.057526 |
3.570672 |
13.559845 |
| C |
2.702013 |
7.533090 |
8.852279 |
| H |
1.624908 |
7.361284 |
8.734880 |
| H |
3.121083 |
7.762556 |
7.859743 |
| H |
2.846121 |
8.413552 |
9.485416 |
| C |
4.498505 |
6.510981 |
13.040075 |
| H |
4.544326 |
5.507977 |
13.481412 |
| H |
4.747057 |
7.226906 |
13.840824 |
| H |
5.284902 |
6.586886 |
12.278710 |
| C |
-3.980752 |
9.077957 |
9.439133 |
| C |
4.908501 |
6.525054 |
9.538872 |
| H |
5.124629 |
7.376724 |
10.195452 |
| H |
5.326615 |
6.767727 |
8.548357 |
| H |
5.454058 |
5.652086 |
9.918254 |
| C |
-4.312094 |
10.223100 |
13.073495 |
| H |
-3.419455 |
10.788838 |
13.366843 |
| H |
-4.958849 |
10.157494 |
13.963892 |
| H |
-4.854613 |
10.805503 |
12.318183 |
| C |
-0.361486 |
9.550980 |
10.107050 |
| H |
0.005082 |
8.540503 |
10.334364 |
| H |
0.488884 |
10.244910 |
10.210717 |
| H |
-0.681029 |
9.576574 |
9.061704 |
| C |
4.377975 |
3.496932 |
11.219684 |
| H |
4.698779 |
3.566484 |
10.173397 |
| H |
4.508030 |
2.446543 |
11.527790 |
| H |
5.060552 |
4.102442 |
11.828830 |
| C |
2.478876 |
3.572101 |
12.857258 |
| H |
3.133863 |
4.027822 |
13.608809 |
| H |
2.529131 |
2.480782 |
13.000966 |
| H |
1.443079 |
3.884258 |
13.045582 |
| C |
-3.101272 |
0.763945 |
13.807266 |
| H |
-3.430120 |
-0.056985 |
13.157798 |
| H |
-3.991633 |
1.289171 |
14.173795 |
| H |
-2.609996 |
0.311263 |
14.684315 |
| C |
-4.554487 |
3.187943 |
11.779860 |
| C |
-1.868111 |
11.433698 |
10.841096 |
| H |
-2.204693 |
11.591437 |
9.809315 |
| H |
-0.992419 |
12.084622 |
10.997761 |
| H |
-2.658800 |
11.781683 |
11.517280 |
| C |
-4.621801 |
3.931430 |
13.128148 |
| H |
-4.564576 |
3.261148 |
13.993756 |
| H |
-5.589248 |
4.455739 |
13.185826 |
| H |
-3.829260 |
4.687499 |
13.204729 |
| C |
-3.269245 |
-0.114603 |
10.401917 |
| H |
-2.646728 |
-0.622748 |
11.148563 |
| H |
-3.263234 |
-0.742218 |
9.496049 |
| H |
-4.300788 |
-0.090063 |
10.774766 |
| C |
-5.633804 |
2.093357 |
11.752475 |
| H |
-5.731572 |
1.625137 |
10.765581 |
| H |
-6.608208 |
2.550529 |
11.990538 |
| H |
-5.455381 |
1.302463 |
12.491555 |
| C |
-3.058206 |
9.312275 |
8.226398 |
| H |
-3.687220 |
9.371375 |
7.324050 |
| H |
-2.361718 |
8.474721 |
8.082307 |
| H |
-2.492933 |
10.249423 |
8.288536 |
| C |
-3.550430 |
1.845860 |
8.859535 |
| H |
-4.628177 |
1.878032 |
9.056863 |
| H |
-3.398965 |
1.185300 |
7.991081 |
| H |
-3.201956 |
2.846921 |
8.570257 |
| C |
3.176341 |
5.183660 |
8.312709 |
| H |
3.714345 |
4.251351 |
8.519463 |
| H |
3.554963 |
5.570859 |
7.353373 |
| H |
2.108077 |
4.965822 |
8.176169 |