Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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EMPLECTITE
2, td-enargite, f-wittichenite
BiCuS(2)
Orthorhombic P nma Z = 4
R =0.037 NR =495
29 .4 .1905
Ref.Str.:
A. Kyono, M. Kimata (2005)
* Amer. Mineral., 90, 162-165
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.134 alpha = 90.0
b = 3.9111 beta = 90.0
c = 14.54 gamma = 90.0
Unit cell volume (cub. angs.) = 348.82
Molar volume ( cub.cm/mol.) = 52.53
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2315 0.25 0.0629 0.0 Bi = 1.00
2 0.7508 0.75 0.1721 0.0 Cu = 1.00
3 0.6353 0.25 0.0976 0.0 S = 1.00
4 0.1261 0.75 0.1774 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2315 0.25 0.0629
2 2 0.7508 0.75 0.1721
3 3 0.6353 0.25 0.0976
4 4 0.1261 0.75 0.1774
5 1 0.2685 0.75 0.5629
6 2 0.7492 0.25 0.6721
7 3 0.8647 0.75 0.5976
8 4 0.3739 0.25 0.6774
9 1 0.7315 0.25 0.4371
10 2 0.2508 0.75 0.3279
11 3 0.1353 0.25 0.4024
12 4 0.6261 0.75 0.3226
13 1 0.7685 0.75 0.9371
14 2 0.2492 0.25 0.8279
15 3 0.3647 0.75 0.9024
16 4 0.8739 0.25 0.8226
X-ray density (g/cm cub.) = 6.41
MU (1/cm) = 1127.462 Mass attenuation coefficient (cm**2/g) = 175.941
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Bi 3.624 5
2.5277 3
2.648 4
2.648 4
3.1529 3
3.1529 3
2 Cu 3.36 4
2.3451 3
2.3451 3
2.3034 4
2.3181 4
3 S 4.368 11
3.9111 3
3.9111 3
3.7728 4
3.7728 4
3.8635 4
3.8635 4
3.8118 4
3.8118 4
3.8255 3
3.8255 3
4.2579 4
4 S 4.368 11
3.8635 3
3.8635 3
3.7728 3
3.7728 3
3.9111 4
3.9111 4
3.8118 3
3.8118 3
3.7234 4
3.7234 4
4.2579 3
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 0 2 6.082 12.164 0.069 175.19 2 138.1 5493.3
2 1 0 1 7.833 15.667 0.088 104.72 4 18.5 117.9
3 1 0 2 9.457 18.913 0.107 71.16 4 114.1 3044.7
4 1 0 3 11.686 23.373 0.131 45.86 4 15.8 37.7
5 0 1 1 11.768 23.536 0.132 45.2 4 4.4 2.8
6 0 0 4 12.234 24.468 0.138 41.66 2 95.0 618.6
7 1 1 1 13.857 27.715 0.155 32.03 8 252.1 13382.0
8 1 0 4 14.26 28.52 0.16 30.13 4 304.3 9173.2
9 2 0 0 14.546 29.091 0.163 28.89 2 370.6 6522.2
10 0 1 3 14.66 29.319 0.164 28.41 4 321.8 9669.3
11 1 1 2 14.861 29.723 0.166 27.59 8 36.3 239.1
12 2 0 1 14.873 29.746 0.167 27.54 4 96.2 838.7
13 2 0 2 15.818 31.636 0.177 24.13 4 132.8 1399.6
14 1 1 3 16.411 32.821 0.183 22.28 8 48.0 337.1
15 1 0 5 17.046 34.092 0.19 20.52 4 44.0 130.3
16 2 0 3 17.29 34.581 0.193 19.89 4 91.7 549.6
17 1 1 4 18.383 36.767 0.205 17.39 8 42.4 205.7
18 0 0 6 18.534 37.067 0.206 17.09 2 93.2 243.7
19 2 1 0 18.612 37.225 0.207 16.93 4 60.3 202.6
20 2 1 1 18.877 37.753 0.21 16.41 8 18.1 35.5
21 2 0 4 19.184 38.368 0.213 15.83 4 42.1 92.3
22 0 1 5 19.273 38.547 0.214 15.67 4 339.2 5926.3
23 2 1 2 19.651 39.302 0.218 15.01 8 82.5 672.3
24 1 0 6 19.985 39.969 0.222 14.46 4 186.4 1651.0
25 1 1 5 20.681 41.361 0.229 13.4 8 32.2 91.2
26 2 1 3 20.888 41.776 0.231 13.1 8 241.8 5034.7
27 2 0 5 21.409 42.818 0.237 12.4 4 29.2 34.9
28 3 0 1 22.361 44.721 0.247 11.24 4 63.6 149.3
29 2 1 4 22.526 45.052 0.249 11.06 8 22.2 35.7
30 3 0 2 23.038 46.076 0.254 10.51 4 89.4 275.9
31 1 0 7 23.049 46.098 0.254 10.5 4 13.9 6.6
32 0 2 0 23.197 46.394 0.256 10.35 2 413.6 2909.7
33 1 1 6 23.232 46.464 0.256 10.31 8 22.1 33.1
34 2 0 6 23.898 47.796 0.263 9.67 4 87.6 244.1
35 0 2 2 24.073 48.145 0.265 9.51 4 110.2 379.6
36 3 0 3 24.134 48.269 0.265 9.46 4 10.2 3.2
37 2 1 5 24.504 49.009 0.269 9.14 8 282.1 4779.5
38 1 2 1 24.633 49.266 0.271 9.03 8 16.8 16.7
39 0 1 7 24.828 49.655 0.273 8.87 4 71.0 147.1
40 0 0 8 25.076 50.151 0.275 8.67 2 326.7 1520.8
41 1 2 2 25.264 50.528 0.277 8.52 8 90.9 463.2
42 3 1 1 25.365 50.731 0.278 8.45 8 276.0 4230.5
43 3 0 4 25.609 51.219 0.281 8.26 4 341.6 3169.3
44 3 1 2 25.983 51.966 0.284 8.0 8 4.1 0.9
45 1 1 7 25.993 51.987 0.284 7.99 8 183.5 1769.4
46 1 0 8 26.233 52.466 0.287 7.82 4 23.0 13.6
47 1 2 3 26.291 52.581 0.288 7.78 8 9.9 5.0
48 0 2 4 26.569 53.138 0.29 7.6 4 73.6 135.3
49 2 0 7 26.608 53.215 0.291 7.57 4 22.4 12.5
50 2 1 6 26.772 53.544 0.292 7.47 8 105.1 542.7
51 3 1 3 26.99 53.98 0.295 7.33 8 33.1 52.9
52 3 0 5 27.421 54.842 0.299 7.07 4 21.3 10.5
53 1 2 4 27.682 55.365 0.302 6.92 8 262.7 3140.8
54 2 2 0 27.849 55.699 0.303 6.83 4 312.6 2193.9
55 2 2 1 28.044 56.087 0.305 6.72 8 74.3 244.0
56 3 1 4 28.359 56.717 0.308 6.55 8 85.6 315.7
57 2 2 2 28.621 57.242 0.311 6.42 8 111.1 521.2
58 1 1 8 28.941 57.883 0.314 6.26 8 10.4 4.4
59 2 1 7 29.293 58.585 0.318 6.09 8 3.2 0.4
60 1 2 5 29.407 58.813 0.319 6.04 8 33.3 44.1
61 2 0 8 29.514 59.029 0.32 5.99 4 277.2 1512.3
62 3 0 6 29.532 59.064 0.32 5.98 4 110.3 239.1
63 1 0 9 29.541 59.082 0.32 5.98 4 62.6 77.0
64 2 2 3 29.567 59.135 0.32 5.96 8 75.6 224.4
65 3 1 5 30.058 60.116 0.325 5.75 8 32.4 39.6
66 4 0 0 30.152 60.305 0.326 5.71 2 209.9 413.4
67 4 0 1 30.337 60.674 0.328 5.63 4 43.3 34.7
68 0 2 6 30.408 60.815 0.329 5.6 4 78.9 114.7
69 2 2 4 30.862 61.723 0.333 5.42 8 36.4 47.2
70 4 0 2 30.888 61.775 0.333 5.41 4 104.6 194.8
71 0 1 9 31.055 62.111 0.335 5.35 4 69.8 85.5
72 1 2 6 31.433 62.865 0.339 5.21 8 159.3 868.8
73 4 0 3 31.793 63.585 0.342 5.08 4 99.7 166.0
74 3 0 7 31.912 63.825 0.343 5.04 4 56.0 52.0
75 0 0 10 31.99 63.979 0.344 5.01 2 124.5 127.6
76 2 1 8 32.043 64.085 0.344 4.99 8 13.4 5.9
77 3 1 6 32.059 64.119 0.345 4.99 8 56.6 105.0
78 1 1 9 32.068 64.136 0.345 4.98 8 272.1 2425.9
79 2 2 5 32.481 64.962 0.349 4.85 8 26.4 22.2
80 2 0 9 32.608 65.217 0.35 4.81 4 63.9 64.5
81 4 1 0 32.652 65.304 0.35 4.79 4 106.8 179.5
82 4 1 1 32.829 65.657 0.352 4.74 8 17.3 9.3
83 1 0 10 32.987 65.974 0.353 4.69 4 99.5 152.5
84 4 0 4 33.036 66.073 0.354 4.67 4 3.0 0.1
85 3 2 1 33.204 66.407 0.355 4.62 8 55.9 95.2
86 4 1 2 33.356 66.712 0.357 4.58 8 70.5 149.5
87 3 2 2 33.728 67.456 0.36 4.47 8 78.0 178.9
88 1 2 7 33.737 67.473 0.361 4.47 8 12.5 4.6
89 4 1 3 34.226 68.451 0.365 4.34 8 145.4 602.8
90 3 1 7 34.341 68.682 0.366 4.31 8 170.9 827.4
91 2 2 6 34.405 68.809 0.367 4.29 8 76.7 166.2
92 3 0 8 34.544 69.089 0.368 4.26 4 88.0 108.5
93 3 2 3 34.593 69.186 0.369 4.24 8 9.4 2.5
94 4 0 5 34.601 69.203 0.369 4.24 4 88.4 109.1
95 2 1 9 35.012 70.025 0.372 4.14 8 62.9 107.8
96 0 2 8 35.352 70.703 0.376 4.06 4 287.1 1100.5
97 1 1 10 35.378 70.757 0.376 4.06 8 9.5 2.4
98 4 1 4 35.426 70.853 0.376 4.05 8 8.1 1.7
99 3 2 4 35.788 71.576 0.38 3.96 8 300.5 2353.2
100 2 0 10 35.894 71.788 0.381 3.94 4 148.8 286.9
101 1 2 8 36.304 72.607 0.384 3.86 8 20.6 10.8
102 0 3 1 36.385 72.771 0.385 3.84 4 3.2 0.1
103 4 0 6 36.472 72.943 0.386 3.82 4 63.0 49.9
104 1 0 11 36.592 73.185 0.387 3.8 4 5.6 0.4
105 2 2 7 36.616 73.232 0.387 3.79 8 19.8 9.7
106 3 1 8 36.889 73.779 0.39 3.74 8 13.1 4.2
107 4 1 5 36.945 73.89 0.39 3.73 8 202.1 1001.9
108 3 2 5 37.301 74.602 0.393 3.66 8 18.5 8.2
109 1 3 1 37.327 74.653 0.394 3.66 8 192.1 887.6
110 3 0 9 37.421 74.841 0.394 3.64 4 104.5 130.7
111 0 3 3 37.723 75.446 0.397 3.59 4 235.2 653.1
112 1 3 2 37.826 75.651 0.398 3.57 8 22.2 11.6
113 0 1 11 37.961 75.922 0.399 3.55 4 120.4 169.2
114 2 1 10 38.205 76.41 0.401 3.51 8 5.1 0.6
115 4 0 7 38.635 77.271 0.405 3.44 4 24.9 7.0
116 1 3 3 38.653 77.305 0.405 3.44 8 32.4 23.8
117 4 1 6 38.771 77.541 0.406 3.42 8 71.6 115.5
118 1 1 11 38.889 77.778 0.408 3.41 8 58.4 76.3
119 5 0 1 39.058 78.116 0.409 3.38 4 104.9 122.3
120 2 2 8 39.106 78.211 0.409 3.37 8 246.8 1351.1
121 3 2 6 39.121 78.242 0.41 3.37 8 98.6 215.6
122 1 2 9 39.129 78.258 0.41 3.37 8 55.9 69.2
123 2 0 11 39.387 78.775 0.412 3.34 4 38.1 16.0
124 0 0 12 39.473 78.947 0.413 3.32 2 110.2 66.3
125 5 0 2 39.55 79.1 0.413 3.31 4 68.0 50.4
126 4 2 0 39.667 79.334 0.414 3.3 4 186.6 377.6
127 3 1 9 39.701 79.402 0.415 3.29 8 245.2 1301.3
128 1 3 4 39.802 79.603 0.416 3.28 8 31.9 21.9
129 4 2 1 39.831 79.661 0.416 3.28 8 38.8 32.3
130 2 3 0 39.941 79.883 0.417 3.26 4 46.4 23.0
131 2 3 1 40.105 80.21 0.418 3.24 8 13.8 4.1
132 4 2 2 40.32 80.641 0.42 3.22 8 94.3 188.1
133 0 3 5 40.353 80.707 0.42 3.21 4 260.0 713.9
134 5 0 3 40.367 80.734 0.42 3.21 4 56.7 33.9
135 1 0 12 40.391 80.782 0.421 3.21 4 229.8 556.5
136 3 0 10 40.546 81.092 0.422 3.19 4 46.4 22.5
137 2 3 2 40.594 81.187 0.422 3.18 8 62.0 80.4
138 4 1 7 40.896 81.792 0.425 3.15 8 56.8 66.9
139 4 0 8 41.087 82.175 0.427 3.13 4 204.2 428.7
140 4 2 3 41.133 82.267 0.427 3.12 8 89.6 164.9
141 3 2 7 41.242 82.484 0.428 3.11 8 50.3 51.7
142 1 3 5 41.267 82.533 0.428 3.11 8 25.7 13.5
143 0 2 10 41.312 82.623 0.429 3.11 4 111.4 126.7
144 5 1 1 41.313 82.626 0.429 3.11 8 217.9 969.2
145 2 3 3 41.406 82.811 0.429 3.1 8 188.1 720.4
146 5 0 4 41.504 83.008 0.43 3.09 4 269.0 733.8
147 2 1 11 41.638 83.276 0.431 3.07 8 132.7 355.8
148 5 1 2 41.799 83.598 0.433 3.06 8 105.2 222.4
149 2 2 9 41.874 83.749 0.433 3.05 8 57.8 67.0
150 1 2 10 42.221 84.442 0.436 3.02 8 90.9 164.1
151 4 2 4 42.267 84.533 0.437 3.01 8 3.5 0.2
152 2 3 4 42.538 85.075 0.439 2.99 8 16.9 5.6
153 5 1 3 42.607 85.213 0.439 2.99 8 37.7 28.0
154 1 1 12 42.631 85.262 0.44 2.98 8 56.8 63.3
155 3 1 10 42.784 85.568 0.441 2.97 8 20.6 8.3
156 5 0 5 42.958 85.916 0.442 2.96 4 70.9 48.9
157 1 3 6 43.045 86.089 0.443 2.95 8 17.4 5.9
158 2 0 12 43.12 86.241 0.444 2.94 4 71.1 49.0
159 4 1 8 43.321 86.642 0.445 2.93 8 84.9 138.8
160 3 2 8 43.664 87.328 0.448 2.91 8 79.0 119.1
161 4 2 5 43.717 87.435 0.449 2.9 8 80.0 122.0
162 5 1 4 43.735 87.469 0.449 2.9 8 94.9 171.9
163 4 0 9 43.833 87.666 0.45 2.9 4 40.4 15.5
164 3 0 11 43.94 87.881 0.45 2.89 4 24.0 5.5
165 2 3 5 43.988 87.975 0.451 2.89 8 223.2 945.2
166 0 3 7 44.233 88.466 0.453 2.87 4 54.5 28.0
167 1 0 13 44.431 88.862 0.454 2.86 4 4.1 0.2
168 3 3 1 44.646 89.292 0.456 2.85 8 219.6 902.2
169 5 0 6 44.729 89.457 0.457 2.84 4 73.5 50.5
170 2 2 10 44.936 89.872 0.458 2.83 8 134.6 337.4
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 0 0 2 6.082 12.164 7.27 5493.3 41.1 41.5 5.6
2 1 0 2 9.457 18.913 4.68818 3044.7 22.8 22.9 5.6
3 0 0 4 12.234 24.468 3.635 618.6 4.6 4.6 5.6
4 1 1 1 13.857 27.715 3.2161 13382.0 100.0 100.0 5.6
5 1 0 4 14.26 28.52 3.12715 9173.2 68.5 68.5 5.6
6 2 0 0 14.546 29.091 3.067 6522.2 48.7 48.7 5.6
7 0 1 3 14.66 29.319 3.04368 9669.3 72.3 72.2 5.6
8 2 0 1 14.873 29.746 3.00096 1077.8 8.1 8.0 5.6
9 2 0 2 15.818 31.636 2.82583 1399.6 10.5 10.4 5.6
10 1 1 3 16.411 32.821 2.72649 337.1 2.5 2.5 5.6
11 2 0 3 17.29 34.581 2.59168 549.6 4.1 4.1 5.7
12 1 1 4 18.383 36.767 2.44242 205.7 1.5 1.5 5.7
13 0 0 6 18.534 37.067 2.42333 243.7 1.8 1.8 5.7
14 2 1 0 18.612 37.225 2.41344 202.6 1.5 1.5 5.7
15 0 1 5 19.273 38.547 2.33363 5926.3 44.3 43.9 5.7
16 2 1 2 19.651 39.302 2.29052 672.3 5.0 5.0 5.7
17 1 0 6 19.985 39.969 2.25382 1651.0 12.3 12.2 5.7
18 2 1 3 20.888 41.776 2.16041 5034.7 37.6 37.1 5.7
19 3 0 1 22.361 44.721 2.02474 149.3 1.1 1.1 5.7
20 3 0 2 23.038 46.076 1.9683 282.5 2.1 2.1 5.7
21 0 2 0 23.197 46.394 1.95555 2909.7 21.7 21.4 5.7
22 2 0 6 23.898 47.796 1.90142 244.1 1.8 1.8 5.7
23 0 2 2 24.073 48.145 1.88842 379.6 2.8 2.8 5.7
24 2 1 5 24.504 49.009 1.85716 4779.5 35.7 35.0 5.7
25 0 1 7 24.828 49.655 1.83448 147.1 1.1 1.1 5.7
26 0 0 8 25.076 50.151 1.8175 1520.8 11.4 11.1 5.7
27 1 2 2 25.264 50.528 1.80483 463.2 3.5 3.4 5.8
28 3 1 1 25.365 50.731 1.79808 4230.5 31.6 30.9 5.8
29 3 0 4 25.609 51.219 1.78209 3169.3 23.7 23.1 5.8
30 1 1 7 25.993 51.987 1.75756 1769.4 13.2 12.9 5.8
31 0 2 4 26.569 53.138 1.72215 135.3 1.0 1.0 5.8
32 2 1 6 26.772 53.544 1.71005 542.7 4.1 3.9 5.8
33 1 2 4 27.682 55.365 1.65805 3140.8 23.5 22.8 5.8
34 2 2 0 27.849 55.699 1.64889 2193.9 16.4 15.9 5.8
35 2 2 1 28.044 56.087 1.63839 244.0 1.8 1.8 5.8
36 3 1 4 28.359 56.717 1.62168 315.7 2.4 2.3 5.8
37 2 2 2 28.621 57.242 1.60805 521.2 3.9 3.8 5.8
38 2 0 8 29.514 59.029 1.56358 1828.5 13.7 13.2 5.8
39 2 2 3 29.567 59.135 1.56102 224.4 1.7 1.6 5.8
40 4 0 0 30.152 60.305 1.5335 413.4 3.1 3.0 5.8
41 4 0 2 30.888 61.775 1.50048 242.0 1.8 1.7 5.8
42 1 2 6 31.433 62.865 1.47706 868.8 6.5 6.2 5.9
43 4 0 3 31.793 63.585 1.46206 166.0 1.2 1.2 5.9
44 1 1 9 32.068 64.136 1.45082 2536.8 19.0 18.2 5.9
45 4 1 0 32.652 65.304 1.42768 179.5 1.3 1.3 5.9
46 1 0 10 32.987 65.974 1.4148 152.5 1.1 1.1 5.9
47 4 1 2 33.356 66.712 1.40092 149.5 1.1 1.1 5.9
48 3 2 2 33.728 67.456 1.38727 183.5 1.4 1.3 5.9
49 4 1 3 34.226 68.451 1.3695 602.8 4.5 4.3 5.9
50 3 1 7 34.341 68.682 1.36546 827.4 6.2 5.9 5.9
51 2 2 6 34.405 68.809 1.36324 166.2 1.2 1.2 5.9
52 0 2 8 35.352 70.703 1.3313 1102.9 8.2 7.8 5.9
53 3 2 4 35.788 71.576 1.31719 2353.2 17.6 16.7 5.9
54 2 0 10 35.894 71.788 1.31383 286.9 2.1 2.0 5.9
55 4 1 5 36.945 73.89 1.28156 1001.9 7.5 7.1 6.0
56 1 3 1 37.327 74.653 1.27034 895.9 6.7 6.3 6.0
57 0 3 3 37.723 75.446 1.25895 653.1 4.9 4.6 6.0
58 0 1 11 37.961 75.922 1.25224 169.2 1.3 1.2 6.0
59 2 2 8 39.106 78.211 1.22121 1635.9 12.2 11.4 6.0
60 4 2 0 39.667 79.334 1.20672 377.6 2.8 2.6 6.0
61 3 1 9 39.701 79.402 1.20586 1301.3 9.7 9.1 6.0
62 4 2 2 40.32 80.641 1.19043 188.1 1.4 1.3 6.1
63 0 3 5 40.353 80.707 1.18962 747.9 5.6 5.2 6.1
64 1 0 12 40.391 80.782 1.1887 556.5 4.2 3.9 6.1
65 4 0 8 41.087 82.175 1.17205 428.7 3.2 3.0 6.1
66 4 2 3 41.133 82.267 1.17097 164.9 1.2 1.1 6.1
67 5 1 1 41.313 82.626 1.16679 1095.9 8.2 7.6 6.1
68 2 3 3 41.406 82.811 1.16465 720.4 5.4 5.0 6.1
69 5 0 4 41.504 83.008 1.16238 733.8 5.5 5.1 6.1
70 2 1 11 41.638 83.276 1.15933 355.8 2.7 2.5 6.1
71 5 1 2 41.799 83.598 1.15568 222.4 1.7 1.5 6.1
72 1 2 10 42.221 84.442 1.14626 164.1 1.2 1.1 6.1
73 4 1 8 43.321 86.642 1.12272 138.8 1.0 0.9 6.1
74 5 1 4 43.735 87.469 1.11422 293.9 2.2 2.0 6.2
75 2 3 5 43.988 87.975 1.10911 945.2 7.1 6.4 6.2
76 3 3 1 44.646 89.292 1.09613 902.2 6.7 6.1 6.2
77 2 2 10 44.936 89.872 1.09056 337.4 2.5 2.3 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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