Table 6: atomic coordinates and anisotropic displacement parameters for the high temperature refinements
dien2 |
T = 25 °C |
||||||||||
m.a.n. |
|||||||||||
ATOM |
x |
y |
z |
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
Ueq |
|
O1A |
0.86654 |
0.33948 |
0.17873 |
0.00462 |
0.00691 |
0.00576 |
0.00063 |
0.00148 |
-0.00039 |
0.00580 |
|
0.00015 |
0.00017 |
0.00028 |
0.00053 |
0.00056 |
0.00055 |
0.00051 |
0.00044 |
0.00048 |
0.00024 |
||
O1B |
0.37433 |
0.83963 |
0.12772 |
0.00485 |
0.00782 |
0.00577 |
-0.00011 |
0.00173 |
0.00024 |
0.00613 |
|
0.00015 |
0.00017 |
0.00028 |
0.00054 |
0.00058 |
0.00056 |
0.00051 |
0.00045 |
0.00050 |
0.00024 |
||
O2A |
0.12099 |
0.50111 |
0.32199 |
0.00807 |
0.00544 |
0.00744 |
0.00011 |
0.00256 |
-0.00177 |
0.00696 |
|
0.00016 |
0.00016 |
0.00031 |
0.00058 |
0.00058 |
0.00059 |
0.00048 |
0.00049 |
0.00047 |
0.00025 |
||
O2B |
0.63185 |
0.98529 |
0.38213 |
0.01096 |
0.00879 |
0.01507 |
-0.00468 |
0.00770 |
-0.00394 |
0.01077 |
|
0.00017 |
0.00017 |
0.00033 |
0.00064 |
0.00064 |
0.00074 |
0.00056 |
0.00058 |
0.00053 |
0.00029 |
||
O3A |
0.10514 |
0.27488 |
0.60177 |
0.00587 |
0.01133 |
0.00964 |
0.00488 |
0.00245 |
0.00057 |
0.00895 |
|
0.00016 |
0.00017 |
0.00032 |
0.00059 |
0.00066 |
0.00064 |
0.00053 |
0.00051 |
0.00049 |
0.00028 |
||
O3B |
0.60463 |
0.70100 |
0.46426 |
0.00656 |
0.01388 |
0.00809 |
0.00498 |
0.00278 |
0.00099 |
0.00940 |
|
0.00016 |
0.00018 |
0.00031 |
0.00059 |
0.00067 |
0.00062 |
0.00052 |
0.00050 |
0.00050 |
0.00028 |
||
SiA |
0.04237 |
0.34128 |
0.28684 |
0.00442 |
0.00493 |
0.00526 |
-0.00029 |
0.00200 |
-0.00039 |
0.00476 |
|
0.00006 |
0.00006 |
0.00011 |
0.00022 |
0.00022 |
0.00023 |
0.00019 |
0.00018 |
0.00019 |
0.00012 |
||
SiB |
0.55077 |
0.83808 |
0.23258 |
0.00489 |
0.00454 |
0.00537 |
-0.00110 |
0.00216 |
-0.00092 |
0.00481 |
|
0.00006 |
0.00006 |
0.00011 |
0.00023 |
0.00023 |
0.00022 |
0.00019 |
0.00017 |
0.00019 |
0.00012 |
||
M1 |
0.25087 |
0.65381 |
0.22287 |
0.00619 |
0.00638 |
0.00485 |
0.00081 |
0.00140 |
0.00042 |
0.00589 |
|
12 |
0.00008 |
0.00008 |
0.00014 |
0.00030 |
0.00030 |
0.00031 |
0.00025 |
0.00022 |
0.00026 |
0.00020 |
|
M2 |
0.25554 |
0.01760 |
0.22156 |
0.01036 |
0.01842 |
0.00807 |
0.00436 |
0.00217 |
0.00389 |
0.01245 |
|
13.35(7) |
0.00008 |
0.00008 |
0.00015 |
0.00035 |
0.00039 |
0.00035 |
0.00026 |
0.00023 |
0.00027 |
0.00026 |
|
Continues table 6
dien2 |
m.a.n. |
T = 500 °C |
||||||||||||||||||||
|
||||||||||||||||||||||
ATOM |
x |
y |
z |
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
Ueq |
||||||||||||
O1A |
0.86787 |
0.33936 |
0.17583 |
0.01116 |
0.01636 |
0.01215 |
0.00092 |
0.00277 |
0.00051 |
0.01344 |
||||||||||||
0.00024 |
0.00024 |
0.00042 |
0.00105 |
0.00114 |
0.00098 |
0.00102 |
0.00083 |
0.00103 |
0.00047 |
|||||||||||||
O1B |
0.37361 |
0.84055 |
0.12950 |
0.01158 |
0.01779 |
0.01337 |
-0.00113 |
0.00339 |
0.00056 |
0.01439 |
||||||||||||
0.00024 |
0.00024 |
0.00041 |
0.00106 |
0.00118 |
0.00101 |
0.00106 |
0.00085 |
0.00105 |
0.00047 |
|||||||||||||
O2A |
0.12166 |
0.49977 |
0.32593 |
0.01970 |
0.01221 |
0.01864 |
-0.00106 |
0.00678 |
-0.00565 |
0.01669 |
||||||||||||
0.00026 |
0.00024 |
0.00046 |
0.00115 |
0.00120 |
0.00113 |
0.00103 |
0.00096 |
0.00098 |
0.00052 |
|||||||||||||
O2B |
0.63063 |
0.98561 |
0.37802 |
0.02271 |
0.01862 |
0.02613 |
-0.00709 |
0.01157 |
-0.00892 |
0.02159 |
||||||||||||
0.00025 |
0.00026 |
0.00047 |
0.00131 |
0.00133 |
0.00136 |
0.00114 |
0.00114 |
0.00108 |
0.00059 |
|||||||||||||
O3A |
0.10420 |
0.27096 |
0.59479 |
0.01449 |
0.02546 |
0.01936 |
0.00943 |
0.00543 |
-0.00050 |
0.01976 |
||||||||||||
0.00025 |
0.00027 |
0.00048 |
0.00113 |
0.00135 |
0.00119 |
0.00112 |
0.00096 |
0.00102 |
0.00055 |
|||||||||||||
O3B |
0.60331 |
0.70554 |
0.47150 |
0.01617 |
0.02381 |
0.01785 |
0.00876 |
0.00678 |
0.00308 |
0.01895 |
||||||||||||
0.00023 |
0.00026 |
0.00045 |
0.00120 |
0.00128 |
0.00119 |
0.00097 |
0.00099 |
0.00093 |
0.00056 |
|||||||||||||
TA |
0.04254 |
0.34090 |
0.28445 |
0.01050 |
0.01105 |
0.01145 |
-0.00106 |
0.00454 |
-0.00124 |
0.01075 |
||||||||||||
0.00009 |
0.00011 |
0.00016 |
0.00050 |
0.00047 |
0.00042 |
0.00038 |
0.00035 |
0.00039 |
0.00024 |
|||||||||||||
TB |
0.54985 |
0.83826 |
0.23615 |
0.01050 |
0.01029 |
0.01172 |
-0.00072 |
0.00429 |
-0.00119 |
0.01066 |
||||||||||||
0.00009 |
0.00010 |
0.00017 |
0.00048 |
0.00046 |
0.00041 |
0.00038 |
0.00034 |
0.00039 |
0.00024 |
|||||||||||||
M1 |
12 |
0.25060 |
0.65285 |
0.22641 |
0.01596 |
0.01404 |
0.01463 |
0.00053 |
0.00480 |
0.00035 |
0.01490 |
|||||||||||
0.00014 |
0.00011 |
0.00023 |
0.00055 |
0.00055 |
0.00062 |
0.00053 |
0.00040 |
0.00060 |
0.00040 |
|||||||||||||
M2 |
13.22(8) |
0.25495 |
0.01784 |
0.22514 |
0.02404 |
0.02834 |
0.01646 |
0.00404 |
0.00394 |
0.00507 |
0.02354 |
|||||||||||
0.00014 |
0.00012 |
0.00023 |
0.00062 |
0.00065 |
0.00063 |
0.00054 |
0.00044 |
0.00059 |
0.00042 |
Continues table 6
dien2 |
m.a.n. |
T = 650° C |
|||||||||||||||||
|
|||||||||||||||||||
ATOM |
x |
y |
z |
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
Ueq |
|||||||||
O1A |
0.86807 |
0.33954 |
0.17543 |
0.01259 |
0.02205 |
0.01565 |
-0.00038 |
0.00282 |
-0.00213 |
0.01717 |
|||||||||
0.00040 |
0.00041 |
0.00071 |
0.00179 |
0.00203 |
0.00172 |
0.00180 |
0.00142 |
0.00179 |
0.00082 |
||||||||||
O1B |
0.37321 |
0.84096 |
0.13015 |
0.01344 |
0.01662 |
0.01427 |
-0.00023 |
0.00386 |
0.00024 |
0.01491 |
|||||||||
0.00039 |
0.00038 |
0.00065 |
0.00173 |
0.00179 |
0.00167 |
0.00176 |
0.00139 |
0.00169 |
0.00074 |
||||||||||
O2A |
0.12149 |
0.49930 |
0.32662 |
0.02458 |
0.01618 |
0.02138 |
-0.00333 |
0.00883 |
-0.00751 |
0.02036 |
|||||||||
0.00043 |
0.00041 |
0.00075 |
0.00197 |
0.00211 |
0.00188 |
0.00173 |
0.00162 |
0.00171 |
0.00087 |
||||||||||
O2B |
0.63021 |
0.98629 |
0.37674 |
0.02393 |
0.01912 |
0.02850 |
-0.00684 |
0.01085 |
-0.00742 |
0.02326 |
|||||||||
0.00040 |
0.00042 |
0.00072 |
0.00210 |
0.00216 |
0.00226 |
0.00194 |
0.00188 |
0.00181 |
0.00095 |
||||||||||
O3A |
0.10371 |
0.27021 |
0.59168 |
0.01794 |
0.02438 |
0.02033 |
0.00996 |
0.00521 |
-0.00114 |
0.02110 |
|||||||||
0.00040 |
0.00042 |
0.00077 |
0.00189 |
0.00218 |
0.00192 |
0.00181 |
0.00160 |
0.00170 |
0.00090 |
||||||||||
O3B |
0.60314 |
0.70639 |
0.47337 |
0.01803 |
0.02328 |
0.01792 |
0.00860 |
0.00582 |
0.00399 |
0.01973 |
|||||||||
0.00038 |
0.00042 |
0.00070 |
0.00198 |
0.00206 |
0.00195 |
0.00156 |
0.00165 |
0.00154 |
0.00090 |
||||||||||
TA |
0.04250 |
0.34052 |
0.28366 |
0.01182 |
0.01240 |
0.01091 |
-0.00098 |
0.00359 |
-0.00126 |
0.01172 |
|||||||||
0.00014 |
0.00018 |
0.00025 |
0.00077 |
0.00079 |
0.00069 |
0.00061 |
0.00057 |
0.00061 |
0.00040 |
||||||||||
TB |
0.54963 |
0.83857 |
0.23700 |
0.01181 |
0.01040 |
0.01178 |
-0.00118 |
0.00377 |
-0.00170 |
0.01133 |
|||||||||
0.00015 |
0.00017 |
0.00028 |
0.00076 |
0.00075 |
0.00065 |
0.00060 |
0.00054 |
0.00062 |
0.00038 |
||||||||||
M1 |
12 |
0.25025 |
0.65276 |
0.22705 |
0.01807 |
0.01629 |
0.01330 |
0.00100 |
0.00501 |
0.00098 |
0.01589 |
||||||||
0.00022 |
0.00019 |
0.00035 |
0.00090 |
0.00091 |
0.00098 |
0.00086 |
0.00066 |
0.00097 |
0.00065 |
||||||||||
M2 |
13.28(13) |
0.25478 |
0.01793 |
0.22547 |
0.02634 |
0.03240 |
0.01676 |
0.00277 |
0.00326 |
0.00475 |
0.02602 |
||||||||
0.00023 |
0.00021 |
0.00036 |
0.00102 |
0.00110 |
0.00102 |
0.00087 |
0.00073 |
0.00098 |
0.00070 |
Note: m.a.n. mean atomic number
Continues table 6
dien2 |
m.a.n. |
T = 800 °C |
||||||||||||||||||
|
||||||||||||||||||||
ATOM |
x |
y |
z |
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
Ueq |
||||||||||
O1A |
0.86828 |
0.33961 |
0.17249 |
0.01595 |
0.02406 |
0.01797 |
0.00149 |
0.00505 |
0.00094 |
0.01942 |
||||||||||
0.00029 |
0.00029 |
0.00050 |
0.00137 |
0.00152 |
0.00123 |
0.00132 |
0.00106 |
0.00133 |
0.00061 |
|||||||||||
O1B |
0.37346 |
0.84123 |
0.13248 |
0.01476 |
0.02284 |
0.01853 |
-0.00057 |
0.00368 |
0.00146 |
0.01912 |
||||||||||
0.00029 |
0.00028 |
0.00049 |
0.00134 |
0.00146 |
0.00122 |
0.00131 |
0.00103 |
0.00129 |
0.00059 |
|||||||||||
O2A |
0.12164 |
0.49858 |
0.32875 |
0.02631 |
0.01887 |
0.02612 |
-0.00341 |
0.00961 |
-0.00863 |
0.02349 |
||||||||||
0.00031 |
0.00029 |
0.00055 |
0.00151 |
0.00159 |
0.00141 |
0.00132 |
0.00122 |
0.00130 |
0.00067 |
|||||||||||
O2B |
0.62975 |
0.98637 |
0.37552 |
0.03137 |
0.02224 |
0.02992 |
-0.00841 |
0.01431 |
-0.00943 |
0.02678 |
||||||||||
0.00030 |
0.00030 |
0.00055 |
0.00170 |
0.00163 |
0.00161 |
0.00137 |
0.00142 |
0.00134 |
0.00073 |
|||||||||||
O3A |
0.10313 |
0.26764 |
0.58800 |
0.02048 |
0.03486 |
0.02415 |
0.01199 |
0.00716 |
-0.00056 |
0.02651 |
||||||||||
0.00030 |
0.00032 |
0.00055 |
0.00145 |
0.00174 |
0.00148 |
0.00142 |
0.00121 |
0.00130 |
0.00070 |
|||||||||||
O3B |
0.60222 |
0.70925 |
0.47905 |
0.02226 |
0.03067 |
0.02337 |
0.01248 |
0.00998 |
0.00350 |
0.02480 |
||||||||||
0.00028 |
0.00032 |
0.00052 |
0.00153 |
0.00158 |
0.00146 |
0.00125 |
0.00127 |
0.00120 |
0.00069 |
|||||||||||
TA |
0.04294 |
0.34079 |
0.28246 |
0.01284 |
0.01520 |
0.01384 |
-0.00056 |
0.00518 |
-0.00107 |
0.01375 |
||||||||||
0.00011 |
0.00013 |
0.00019 |
0.00062 |
0.00058 |
0.00049 |
0.00046 |
0.00042 |
0.00047 |
0.00029 |
|||||||||||
TB |
0.54865 |
0.83882 |
0.23917 |
0.01469 |
0.01415 |
0.01394 |
-0.00078 |
0.00632 |
-0.00138 |
0.01385 |
||||||||||
0.00012 |
0.00013 |
0.00021 |
0.00062 |
0.00057 |
0.00048 |
0.00046 |
0.00042 |
0.00048 |
0.00028 |
|||||||||||
M1 |
12 |
0.25051 |
0.65217 |
0.22924 |
0.02213 |
0.02058 |
0.01778 |
0.00025 |
0.00625 |
0.00014 |
0.02020 |
|||||||||
0.00017 |
0.00014 |
0.00027 |
0.00067 |
0.00067 |
0.00071 |
0.00068 |
0.00049 |
0.00077 |
0.00048 |
|||||||||||
M2 |
13.35(9) |
0.25431 |
0.01745 |
0.22774 |
0.03421 |
0.03803 |
0.02157 |
0.00261 |
0.00470 |
0.00622 |
0.03230 |
|||||||||
0.00018 |
0.00015 |
0.00028 |
0.00077 |
0.00083 |
0.00074 |
0.00068 |
0.00054 |
0.00080 |
0.00052 |
Note: m.a.n. mean atomic number
Continues table 6
dien2 |
m.a.n. |
T = 1000 °C |
||||||||||||||||
|
||||||||||||||||||
ATOM |
x |
y |
z |
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
Ueq |
||||||||
O1A |
0.86862 |
0.33890 |
0.17197 |
0.01655 |
0.02735 |
0.01874 |
0.00100 |
0.00625 |
0.00345 |
0.02075 |
||||||||
0.00036 |
0.00036 |
0.00065 |
0.00174 |
0.00191 |
0.00160 |
0.00177 |
0.00134 |
0.00181 |
0.00076 |
|||||||||
O1B |
0.37311 |
0.84175 |
0.13310 |
0.01986 |
0.02434 |
0.02009 |
0.00018 |
0.00674 |
0.00202 |
0.02136 |
||||||||
0.00038 |
0.00036 |
0.00064 |
0.00179 |
0.00184 |
0.00166 |
0.00177 |
0.00136 |
0.00179 |
0.00076 |
|||||||||
O2A |
0.12226 |
0.49844 |
0.33087 |
0.02956 |
0.01942 |
0.03102 |
-0.00410 |
0.01199 |
-0.00833 |
0.02613 |
||||||||
0.00040 |
0.00036 |
0.00073 |
0.00202 |
0.00200 |
0.00200 |
0.00173 |
0.00163 |
0.00172 |
0.00088 |
|||||||||
O2B |
0.62858 |
0.98692 |
0.37344 |
0.03185 |
0.02848 |
0.03628 |
-0.00999 |
0.01675 |
-0.01373 |
0.03082 |
||||||||
0.00040 |
0.00038 |
0.00074 |
0.00225 |
0.00223 |
0.00228 |
0.00192 |
0.00184 |
0.00184 |
0.00100 |
|||||||||
O3A |
0.10324 |
0.26674 |
0.58704 |
0.02092 |
0.03935 |
0.02482 |
0.01704 |
0.00715 |
0.00030 |
0.02842 |
||||||||
0.00037 |
0.00041 |
0.00072 |
0.00188 |
0.00224 |
0.00195 |
0.00187 |
0.00155 |
0.00167 |
0.00091 |
|||||||||
O3B |
0.60230 |
0.71138 |
0.48337 |
0.02675 |
0.03591 |
0.02514 |
0.01352 |
0.01085 |
0.00777 |
0.02867 |
||||||||
0.00036 |
0.00041 |
0.00069 |
0.00210 |
0.00215 |
0.00206 |
0.00157 |
0.00169 |
0.00156 |
0.00094 |
|||||||||
TA |
0.04317 |
0.34038 |
0.28182 |
0.01501 |
0.01670 |
0.01515 |
-0.00167 |
0.00645 |
-0.00186 |
0.01524 |
||||||||
0.00013 |
0.00017 |
0.00024 |
0.00078 |
0.00076 |
0.00067 |
0.00061 |
0.00056 |
0.00062 |
0.00038 |
|||||||||
TB |
0.54817 |
0.83878 |
0.24048 |
0.01547 |
0.01633 |
0.01619 |
-0.00152 |
0.00609 |
-0.00176 |
0.01576 |
||||||||
0.00014 |
0.00017 |
0.00027 |
0.00078 |
0.00076 |
0.00064 |
0.00064 |
0.00053 |
0.00064 |
0.00037 |
|||||||||
M1 |
12 |
0.25048 |
0.65186 |
0.23090 |
0.02398 |
0.02230 |
0.01975 |
0.00060 |
0.00728 |
-0.00015 |
0.02196 |
|||||||
0.00023 |
0.00016 |
0.00037 |
0.00086 |
0.00084 |
0.00096 |
0.00094 |
0.00063 |
0.00107 |
0.00062 |
|||||||||
M2 |
13.24(11) |
0.25426 |
0.01793 |
0.22864 |
0.03785 |
0.04023 |
0.02357 |
0.00239 |
0.00606 |
0.00768 |
0.03481 |
|||||||
0.00024 |
0.00019 |
0.00037 |
0.00102 |
0.00103 |
0.00101 |
0.00093 |
0.00071 |
0.00109 |
0.00068 |
Note: m.a.n. mean atomic number
Continues table 6
dien1 |
m.a.n. |
T = 25 °C |
|||||||||
|
|||||||||||
ATOM |
x |
y |
z |
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
Ueq |
|
O1A |
0.86657 |
0.33948 |
0.17890 |
0.00494 |
0.00690 |
0.00789 |
0.00066 |
0.00181 |
0.00005 |
0.00662 |
|
0.00010 |
0.00011 |
0.00020 |
0.00037 |
0.00039 |
0.00040 |
0.00034 |
0.00032 |
0.00033 |
0.00017 |
||
O1B |
0.37428 |
0.83968 |
0.12721 |
0.00494 |
0.00843 |
0.00658 |
0.00046 |
0.00169 |
0.00005 |
0.00668 |
|
0.00010 |
0.00011 |
0.00019 |
0.00038 |
0.00041 |
0.00040 |
0.00034 |
0.00032 |
0.00034 |
0.00017 |
||
O2A |
0.12121 |
0.50101 |
0.32229 |
0.00980 |
0.00567 |
0.00908 |
-0.00030 |
0.00377 |
-0.00218 |
0.00800 |
|
0.00011 |
0.00011 |
0.00021 |
0.00041 |
0.00040 |
0.00041 |
0.00034 |
0.00035 |
0.00033 |
0.00018 |
||
O2B |
0.63154 |
0.98539 |
0.38134 |
0.01156 |
0.00931 |
0.01722 |
-0.00598 |
0.00822 |
-0.00530 |
0.01184 |
|
0.00011 |
0.00011 |
0.00022 |
0.00045 |
0.00045 |
0.00052 |
0.00039 |
0.00041 |
0.00036 |
0.00021 |
||
O3A |
0.10505 |
0.27466 |
0.60141 |
0.00700 |
0.01225 |
0.01143 |
0.00524 |
0.00314 |
0.00084 |
0.01017 |
|
0.00011 |
0.00011 |
0.00021 |
0.00041 |
0.00047 |
0.00045 |
0.00037 |
0.00036 |
0.00035 |
0.00020 |
||
O3B |
0.60473 |
0.70086 |
0.46442 |
0.00686 |
0.01411 |
0.00909 |
0.00505 |
0.00255 |
0.00095 |
0.01001 |
|
0.00011 |
0.00011 |
0.00020 |
0.00042 |
0.00047 |
0.00044 |
0.00036 |
0.00036 |
0.00034 |
0.00020 |
||
TA |
0.04243 |
0.34128 |
0.28683 |
0.00529 |
0.00501 |
0.00701 |
-0.00051 |
0.00286 |
-0.00049 |
0.00555 |
|
0.00004 |
0.00004 |
0.00007 |
0.00016 |
0.00016 |
0.00016 |
0.00013 |
0.00013 |
0.00013 |
0.00008 |
||
TB |
0.55079 |
0.83814 |
0.23243 |
0.00533 |
0.00528 |
0.00662 |
-0.00065 |
0.00245 |
-0.00079 |
0.00561 |
|
0.00004 |
0.00004 |
0.00008 |
0.00016 |
0.00016 |
0.00016 |
0.00013 |
0.00012 |
0.00013 |
0.00008 |
||
M1 |
12 |
0.25088 |
0.65386 |
0.22278 |
0.00693 |
0.00705 |
0.00690 |
0.00070 |
0.00227 |
-0.00003 |
0.00694 |
0.00005 |
0.00005 |
0.00010 |
0.00024 |
0.00024 |
0.00025 |
0.00017 |
0.00016 |
0.00018 |
0.00018 |
||
M2 |
13.28(5) |
0.25548 |
0.01774 |
0.22147 |
0.01046 |
0.01878 |
0.00911 |
0.00467 |
0.00257 |
0.00380 |
0.01290 |
0.00005 |
0.00006 |
0.00010 |
0.00024 |
0.00027 |
0.00024 |
0.00018 |
0.00017 |
0.00018 |
0.00018 |
Note: m.a.n. mean atomic number
Continues table 6
dien1 |
m.a.n. |
T = 1038 °C |
|||||||||
|
|||||||||||
ATOM |
x |
y |
z |
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
Ueq |
|
O1A |
0.86851 |
0.33792 |
0.17346 |
0.02270 |
0.02279 |
0.02392 |
-0.00022 |
0.00185 |
0.00603 |
0.02453 |
|
0.00079 |
0.00079 |
0.00123 |
0.00385 |
0.00390 |
0.00329 |
0.00365 |
0.00280 |
0.00380 |
0.00164 |
||
O1B |
0.37326 |
0.84298 |
0.13288 |
0.01854 |
0.03292 |
0.02364 |
0.00263 |
0.00944 |
0.00073 |
0.02440 |
|
0.00077 |
0.00080 |
0.00125 |
0.00370 |
0.00435 |
0.00329 |
0.00403 |
0.00281 |
0.00391 |
0.00171 |
||
O2A |
0.12306 |
0.49709 |
0.33023 |
0.03611 |
0.02643 |
0.03503 |
-0.01426 |
0.01199 |
-0.01207 |
0.03242 |
|
0.00085 |
0.00078 |
0.00139 |
0.00468 |
0.00473 |
0.00386 |
0.00402 |
0.00345 |
0.00410 |
0.00201 |
||
O2B |
0.62729 |
0.98937 |
0.37205 |
0.03885 |
0.03969 |
0.04646 |
-0.00072 |
0.01940 |
-0.01300 |
0.04033 |
|
0.00090 |
0.00089 |
0.00156 |
0.00525 |
0.00568 |
0.00499 |
0.00487 |
0.00418 |
0.00478 |
0.00231 |
||
O3A |
0.10337 |
0.26371 |
0.58561 |
0.01962 |
0.03966 |
0.03383 |
0.01987 |
0.00765 |
-0.00139 |
0.03129 |
|
0.00073 |
0.00078 |
0.00146 |
0.00378 |
0.00462 |
0.00410 |
0.00377 |
0.00314 |
0.00350 |
0.00195 |
||
O3B |
0.60188 |
0.71307 |
0.48527 |
0.02920 |
0.03944 |
0.02786 |
0.01246 |
0.01272 |
0.00495 |
0.03133 |
|
0.00073 |
0.00084 |
0.00133 |
0.00446 |
0.00446 |
0.00400 |
0.00329 |
0.00347 |
0.00330 |
0.00199 |
||
TA |
0.04316 |
0.33983 |
0.27886 |
0.01836 |
0.01747 |
0.02239 |
0.00228 |
0.00700 |
-0.00196 |
0.01932 |
|
0.00029 |
0.00038 |
0.00049 |
0.00169 |
0.00165 |
0.00143 |
0.00130 |
0.00118 |
0.00137 |
0.00083 |
||
TB |
0.54744 |
0.84026 |
0.24409 |
0.01627 |
0.02454 |
0.02556 |
-0.00196 |
0.00695 |
-0.00322 |
0.02209 |
|
0.00030 |
0.00040 |
0.00055 |
0.00170 |
0.00187 |
0.00145 |
0.00146 |
0.00118 |
0.00145 |
0.00087 |
||
M1 |
12 |
0.24987 |
0.65144 |
0.23118 |
0.02716 |
0.02629 |
0.02310 |
0.00247 |
0.00695 |
-0.00454 |
0.02581 |
0.00049 |
0.00037 |
0.00069 |
0.00173 |
0.00184 |
0.00188 |
0.00199 |
0.00129 |
0.00228 |
0.00124 |
||
M2 |
13.3(2) |
0.25375 |
0.01747 |
0.23273 |
0.03847 |
0.04574 |
0.03479 |
0.00580 |
0.00362 |
0.00308 |
0.04168 |
0.00050 |
0.00040 |
0.00075 |
0.00211 |
0.00227 |
0.00207 |
0.00213 |
0.00153 |
0.00245 |
0.00140 |
Note: m.a.n. mean atomic number