# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_2230973
_cell_angle_alpha                90.000
_cell_angle_beta                 101.658
_cell_angle_gamma                90.000
_cell_length_a                   13.3549
_cell_length_b                   8.3893
_cell_length_c                   10.4927
_exptl_crystal_F_000             2066.00
_reflns_d_resolution_high        0.7303
_cod_data_source_file            wm2512Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' MnU8S17 in C2/m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1249.25
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 3043.93 4179.23 159.86 o
4 0 0 10287.76 12734.53 387.24 o
6 0 0 4152.65 5017.22 183.10 o
8 0 0 496453.72 534282.56 20400.74 o
10 0 0 778.61 1512.45 226.29 o
12 0 0 107745.51 111548.59 4279.44 o
14 0 0 36208.76 38872.21 1484.39 o
16 0 0 206238.61 226093.86 9457.00 o
1 1 0 2455.88 5752.18 203.42 o
3 1 0 12934.74 15572.70 207.32 o
5 1 0 2373.68 4307.84 128.50 o
7 1 0 37081.70 38608.09 572.83 o
9 1 0 57137.92 60040.47 1141.26 o
11 1 0 39346.83 43132.03 1375.83 o
13 1 0 9303.71 9737.87 432.22 o
15 1 0 40538.38 41943.37 2926.30 o
17 1 0 33871.93 39557.50 2572.22 o
0 2 0 15285.45 21587.55 522.59 o
2 2 0 618507.25 677793.94 7485.25 o
4 2 0 85530.77 96360.15 1576.38 o
6 2 0 319697.59 356279.44 4940.31 o
8 2 0 1827.58 2502.15 128.52 o
10 2 0 537583.75 594208.12 12490.64 o
12 2 0 3090.14 3834.16 267.57 o
14 2 0 20218.20 21834.27 1043.52 o
16 2 0 24048.81 26741.41 1249.42 o
1 3 0 931.27 1887.77 96.38 o
3 3 0 6133.41 7217.83 172.29 o
5 3 0 1780.03 2616.20 92.09 o
7 3 0 20552.43 22259.09 389.11 o
9 3 0 96152.22 100618.89 1831.46 o
11 3 0 20928.26 23735.41 728.96 o
13 3 0 2644.99 3040.86 328.42 o
15 3 0 25078.49 25656.92 1203.28 o
17 3 0 30527.35 35195.41 2754.04 o
0 4 0 1560615.75 1699970.50 43982.00 o
2 4 0 2082.30 2623.92 84.91 o
4 4 0 42282.23 46312.21 1233.46 o
6 4 0 679.51 1086.43 103.88 o
8 4 0 501809.47 518962.62 13856.37 o
10 4 0 259.65 1058.13 314.47 o
12 4 0 54191.96 57140.94 1421.23 o
14 4 0 18657.70 19510.20 2007.36 o
16 4 0 140242.81 145093.61 9615.25 o
1 5 0 7258.17 7750.63 169.10 o
3 5 0 11351.22 12225.77 199.34 o
5 5 0 992.57 1962.51 117.05 o
7 5 0 39320.37 40189.27 693.17 o
9 5 0 18972.94 18607.66 487.53 o
11 5 0 42868.46 45254.05 1172.16 o
13 5 0 10922.48 11591.92 575.36 o
15 5 0 42929.81 44305.23 4212.73 o
0 6 0 58442.66 60580.63 1061.45 o
2 6 0 332450.12 346272.66 4676.21 o
4 6 0 2456.58 3206.59 122.12 o
6 6 0 214959.69 212815.22 3436.67 o
8 6 0 6804.67 7650.53 264.17 o
10 6 0 303342.06 308887.88 7765.35 o
12 6 0 2364.68 2678.83 261.72 o
14 6 0 5226.71 6497.05 599.06 o
1 7 0 5358.92 5839.23 213.80 o
3 7 0 609.59 1019.07 113.52 o
5 7 0 1860.90 2011.71 132.72 o
7 7 0 4632.58 5015.86 208.51 o
9 7 0 78472.95 83797.27 1916.81 o
11 7 0 9486.31 11451.30 550.81 o
13 7 0 2147.20 2210.16 421.63 o
0 8 0 525773.50 536260.44 14685.04 o
2 8 0 879.22 1170.11 175.12 o
4 8 0 63173.18 65992.73 1637.01 o
6 8 0 29.48 383.41 111.88 o
8 8 0 384628.84 409235.38 8518.98 o
10 8 0 2793.18 3088.22 435.48 o
12 8 0 12720.05 13412.25 830.49 o
1 9 0 8846.00 9019.19 418.59 o
3 9 0 9647.37 10182.94 422.66 o
5 9 0 1.41 675.09 239.96 o
7 9 0 35785.41 38691.75 1164.24 o
9 9 0 6962.34 7652.42 647.18 o
11 9 0 28913.62 32943.09 1434.79 o
0 10 0 45049.36 44442.64 2307.10 o
2 10 0 156399.36 164642.70 4696.74 o
4 10 0 21.66 1217.33 317.32 o
6 10 0 108650.98 104914.59 4256.24 o
1 11 0 7197.52 8043.85 922.26 o
3 11 0 45.78 89.48 276.92 o
5 11 0 2188.17 2744.32 424.63 o
-16 0 1 26947.01 30105.43 1773.54 o
-14 0 1 541.98 958.59 317.27 o
-12 0 1 409537.06 401052.25 11472.47 o
-10 0 1 29410.34 28963.94 797.51 o
-8 0 1 129.65 518.11 138.17 o
-6 0 1 603.37 1437.85 341.93 o
-4 0 1 378531.00 385185.81 6379.52 o
-2 0 1 144973.52 151946.06 2349.34 o
0 0 1 17567.25 18837.18 648.31 o
2 0 1 86050.65 89338.27 1357.60 o
4 0 1 124722.01 126625.20 2017.22 o
6 0 1 390197.53 402065.19 6236.53 o
8 0 1 15506.93 15206.79 493.62 o
10 0 1 37245.12 35081.04 1281.78 o
12 0 1 3383.39 4464.04 733.07 o
14 0 1 259947.19 252571.22 7414.35 o
16 0 1 3624.46 4961.06 709.07 o
-17 1 1 2050.90 2638.58 454.48 o
-15 1 1 10696.79 10419.62 705.50 o
-13 1 1 21645.35 20669.19 663.23 o
-11 1 1 42602.83 40885.59 860.53 o
-9 1 1 1591.86 2323.91 199.70 o
-7 1 1 97641.52 94405.03 1238.58 o
-5 1 1 255207.75 250055.39 2938.53 o
-3 1 1 169673.62 162848.33 2174.22 o
-1 1 1 18058.63 18299.44 240.82 o
1 1 1 44228.83 46146.00 467.43 o
3 1 1 213218.19 219686.91 2318.56 o
5 1 1 284616.62 291981.25 3580.09 o
7 1 1 88814.08 85649.98 1134.66 o
9 1 1 12064.92 11681.91 299.80 o
11 1 1 45721.32 42519.91 936.41 o
13 1 1 72294.70 68314.55 1606.73 o
15 1 1 6903.58 6908.57 666.35 o
17 1 1 1647.66 1800.57 415.48 o
-16 2 1 16670.17 16523.70 923.26 o
-14 2 1 254897.17 247642.23 7355.21 o
-12 2 1 14839.10 15244.12 505.92 o
-10 2 1 130106.06 124873.66 2038.47 o
-8 2 1 1707.53 2139.89 102.95 o
-6 2 1 289097.75 279405.94 3321.34 o
-4 2 1 213617.05 211946.28 2605.14 o
-2 2 1 432067.09 443405.41 5581.15 o
0 2 1 48022.45 47960.29 476.87 o
2 2 1 40536.77 40373.51 448.40 o
4 2 1 401930.53 405064.47 4072.25 o
6 2 1 119951.38 117780.55 1392.51 o
8 2 1 84462.55 84515.45 1143.95 o
10 2 1 1023.97 1547.46 162.34 o
12 2 1 235210.44 224880.25 7481.03 o
14 2 1 2740.26 3203.54 477.24 o
16 2 1 102361.84 101410.30 3352.86 o
-17 3 1 3821.81 4160.90 540.89 o
-15 3 1 45456.20 43493.20 2334.64 o
-13 3 1 10501.89 10145.33 482.00 o
-11 3 1 14426.07 14405.22 485.32 o
-9 3 1 8209.24 8128.14 285.85 o
-7 3 1 23701.72 23705.11 441.43 o
-5 3 1 112193.66 109894.09 1477.16 o
-3 3 1 390825.31 384667.91 4602.63 o
-1 3 1 34086.65 33273.03 410.94 o
1 3 1 134679.98 135617.45 1531.29 o
3 3 1 247917.27 252148.14 2791.05 o
5 3 1 182782.03 179532.45 2153.05 o
7 3 1 12987.37 13659.00 248.35 o
9 3 1 266.85 854.18 142.35 o
11 3 1 5919.28 6679.30 354.57 o
13 3 1 119573.63 115379.46 4011.73 o
15 3 1 16680.87 15822.98 925.38 o
-16 4 1 29763.72 30050.87 1349.57 o
-14 4 1 65.20 456.81 244.36 o
-12 4 1 317093.81 304954.34 5689.78 o
-10 4 1 29530.15 28164.87 776.90 o
-8 4 1 229.39 527.55 129.85 o
-6 4 1 1442.44 1763.41 171.26 o
-4 4 1 274674.28 277000.94 4467.76 o
-2 4 1 83569.97 79621.94 1051.86 o
0 4 1 11293.38 11284.12 173.84 o
2 4 1 54074.32 53319.82 707.49 o
4 4 1 92702.21 91350.27 1103.23 o
6 4 1 263795.06 262480.09 3252.66 o
8 4 1 11666.61 11915.44 332.04 o
10 4 1 23011.91 21985.62 610.24 o
12 4 1 3251.90 4387.77 516.42 o
14 4 1 242424.88 234322.23 7078.92 o
16 4 1 1982.62 2507.10 457.08 o
-15 5 1 858.49 883.35 345.09 o
-13 5 1 27285.59 25302.31 1003.43 o
-11 5 1 39691.51 37176.31 1246.57 o
-9 5 1 19.55 238.40 137.89 o
-7 5 1 95079.76 89836.67 1784.40 o
-5 5 1 225682.88 219255.02 2956.36 o
-3 5 1 32111.61 32168.54 562.46 o
-1 5 1 9209.19 8949.82 189.11 o
1 5 1 6761.01 6835.61 153.44 o
3 5 1 123885.92 121350.07 1621.72 o
5 5 1 177475.58 173194.19 2248.27 o
7 5 1 115375.49 106635.76 2081.96 o
9 5 1 18905.22 18278.78 522.53 o
11 5 1 68877.30 65396.99 2138.38 o
13 5 1 30606.41 28513.03 1279.84 o
15 5 1 4771.22 5154.05 570.43 o
-14 6 1 160890.03 147866.20 4643.28 o
-12 6 1 5593.66 5468.43 321.15 o
-10 6 1 104233.49 97641.52 2002.63 o
-8 6 1 2342.75 2615.02 164.32 o
-6 6 1 185717.69 173357.53 3330.99 o
-4 6 1 105872.71 102798.86 1978.89 o
-2 6 1 200355.28 196252.83 2816.52 o
0 6 1 22850.65 23162.85 363.21 o
2 6 1 23826.35 23766.57 439.46 o
4 6 1 214807.44 208055.88 2677.14 o
6 6 1 59264.67 57379.17 981.43 o
8 6 1 54983.55 52107.32 1114.97 o
10 6 1 57.06 414.20 195.42 o
12 6 1 169850.00 161466.36 4116.57 o
14 6 1 5094.41 4804.39 532.39 o
-13 7 1 2553.74 2497.41 440.33 o
-11 7 1 23377.96 22202.95 724.45 o
-9 7 1 7807.27 7419.08 257.10 o
-7 7 1 22210.79 21779.05 837.63 o
-5 7 1 46635.72 43739.07 804.03 o
-3 7 1 212944.91 206251.81 3731.42 o
-1 7 1 6577.65 7078.99 247.93 o
1 7 1 53711.73 52050.46 958.18 o
3 7 1 89702.19 85631.28 1527.83 o
5 7 1 148029.38 138893.19 2773.26 o
7 7 1 4627.91 4786.72 243.43 o
9 7 1 239.81 398.88 148.68 o
11 7 1 3425.66 5124.79 725.33 o
13 7 1 97131.02 89278.54 3020.92 o
-12 8 1 176002.38 168619.67 5697.75 o
-10 8 1 21305.89 21123.23 736.42 o
-8 8 1 372.84 882.17 155.72 o
-6 8 1 1691.74 1829.47 142.29 o
-4 8 1 139518.95 136109.45 2386.54 o
-2 8 1 36020.43 35450.81 935.31 o
0 8 1 5460.78 5630.46 276.22 o
2 8 1 25238.52 23405.52 589.24 o
4 8 1 43561.28 41501.01 906.80 o
6 8 1 124227.45 119811.12 2540.20 o
8 8 1 6090.73 6664.43 311.04 o
10 8 1 9123.59 9086.38 474.96 o
12 8 1 2236.33 2343.84 432.15 o
-11 9 1 2636.48 3077.89 486.18 o
-9 9 1 57.39 474.61 341.61 o
-7 9 1 17552.54 17086.70 700.87 o
-5 9 1 119026.89 108105.43 2719.71 o
-3 9 1 26493.30 25657.71 766.47 o
-1 9 1 20398.02 19714.73 700.90 o
1 9 1 17227.25 17929.61 581.52 o
3 9 1 110676.98 105150.84 2039.98 o
5 9 1 41581.25 40841.04 1242.14 o
7 9 1 45952.47 45740.23 1340.35 o
9 9 1 3960.54 4720.13 520.31 o
-4 10 1 46961.10 43637.13 1514.88 o
-2 10 1 87169.97 85499.78 1914.22 o
0 10 1 9195.09 9428.46 434.97 o
2 10 1 11366.96 12267.07 499.45 o
4 10 1 98732.01 96777.27 2390.34 o
6 10 1 26184.76 26092.04 1059.64 o
-5 11 1 24846.42 24048.12 1064.13 o
-3 11 1 69257.91 68568.41 2811.23 o
-1 11 1 184.85 752.91 403.82 o
1 11 1 6999.72 6695.63 552.79 o
3 11 1 14632.73 14409.22 780.18 o
-16 0 2 40378.94 42151.90 2276.18 o
-14 0 2 34908.75 35584.22 1382.58 o
-12 0 2 17141.61 18329.18 989.84 o
-10 0 2 105425.08 103936.80 2052.83 o
-8 0 2 178724.61 170264.14 3506.17 o
-6 0 2 662045.62 675326.88 11153.23 o
-4 0 2 64346.20 60722.02 1005.02 o
-2 0 2 333854.53 350166.12 4614.51 o
0 0 2 18140.58 21501.29 332.51 o
2 0 2 678890.12 715948.19 12080.61 o
4 0 2 267539.34 275529.41 3790.02 o
6 0 2 95701.38 97270.80 1562.74 o
8 0 2 11366.13 11325.04 322.22 o
10 0 2 459267.56 454083.16 11349.95 o
12 0 2 18991.80 17562.16 822.64 o
14 0 2 1518.99 2082.31 360.21 o
16 0 2 10882.63 11750.97 1036.75 o
-17 1 2 73224.58 73339.75 2549.38 o
-15 1 2 14695.89 14649.49 829.44 o
-13 1 2 3587.36 3758.40 263.57 o
-11 1 2 50017.96 49655.40 915.33 o
-9 1 2 151540.77 145582.66 2061.05 o
-7 1 2 23582.46 22229.38 362.76 o
-5 1 2 16888.40 16520.64 270.39 o
-3 1 2 56759.21 55548.75 645.99 o
-1 1 2 41767.82 41983.98 558.15 o
1 1 2 33958.76 35844.43 383.10 o
3 1 2 396.80 879.52 52.93 o
5 1 2 6977.51 7867.33 159.08 o
7 1 2 8466.91 8517.42 181.56 o
9 1 2 33602.07 34194.68 623.85 o
11 1 2 544.20 1494.27 277.11 o
13 1 2 2483.01 2531.32 254.35 o
15 1 2 20552.52 19917.92 1498.86 o
17 1 2 26704.98 29456.96 2867.13 o
-16 2 2 88370.02 84587.98 2872.11 o
-14 2 2 48750.61 47805.69 1353.99 o
-12 2 2 27043.35 27480.28 983.98 o
-10 2 2 10115.71 10034.97 284.62 o
-8 2 2 349392.91 342080.84 4393.41 o
-6 2 2 92367.59 87951.56 1095.67 o
-4 2 2 458.21 971.76 86.98 o
-2 2 2 8376.92 7999.04 152.74 o
0 2 2 572750.06 589216.19 5757.96 o
2 2 2 40477.81 40897.10 445.04 o
4 2 2 193414.81 193335.92 2056.13 o
6 2 2 90627.10 88758.63 1041.06 o
8 2 2 487448.50 495398.53 6668.28 o
10 2 2 7112.70 7375.93 243.75 o
12 2 2 49918.98 48208.29 1676.59 o
14 2 2 26470.53 24239.62 1117.89 o
16 2 2 66530.97 66165.02 4954.98 o
-17 3 2 36215.30 36027.19 1537.58 o
-15 3 2 27383.51 25942.68 873.89 o
-13 3 2 1858.85 2073.88 266.01 o
-11 3 2 48533.63 46144.43 1064.45 o
-9 3 2 131233.69 119441.92 2338.89 o
-7 3 2 44195.99 42814.72 574.67 o
-5 3 2 1380.07 1643.17 77.08 o
-3 3 2 44821.26 43557.24 628.92 o
-1 3 2 17727.49 17945.16 267.37 o
1 3 2 54017.90 54094.59 620.24 o
3 3 2 7126.26 7163.67 125.85 o
5 3 2 7191.98 7554.64 164.71 o
7 3 2 1699.20 1974.39 101.38 o
9 3 2 20954.68 21058.92 460.24 o
11 3 2 343.95 681.63 288.48 o
13 3 2 15.28 347.96 287.63 o
15 3 2 15664.99 14054.34 857.60 o
-16 4 2 44284.13 41729.39 1672.50 o
-14 4 2 50948.13 50610.54 1345.37 o
-12 4 2 5542.90 5994.90 359.99 o
-10 4 2 124107.34 113974.52 2264.01 o
-8 4 2 85630.95 80785.06 1515.08 o
-6 4 2 380150.75 374252.56 6112.36 o
-4 4 2 101317.75 98966.23 1610.93 o
-2 4 2 163243.66 158039.98 2164.03 o
0 4 2 195.91 1147.48 161.33 o
2 4 2 517664.25 527955.19 5794.22 o
4 4 2 96988.69 98191.62 1147.22 o
6 4 2 81019.52 80760.99 1127.76 o
8 4 2 324.76 798.49 123.49 o
10 4 2 371319.78 362786.91 7741.02 o
12 4 2 38140.82 34994.31 1725.21 o
14 4 2 2243.30 2625.99 456.41 o
16 4 2 2077.17 2278.80 458.93 o
-15 5 2 4401.89 4526.47 615.26 o
-13 5 2 2255.74 2851.47 266.03 o
-11 5 2 35578.89 34185.49 860.89 o
-9 5 2 120367.06 110252.12 2836.84 o
-7 5 2 5627.00 5522.60 325.51 o
-5 5 2 22977.04 22569.80 481.75 o
-3 5 2 34255.59 33450.13 572.97 o
-1 5 2 39929.46 39182.96 606.36 o
1 5 2 5796.61 6021.81 130.14 o
3 5 2 2183.47 2656.75 97.53 o
5 5 2 2505.41 3281.44 127.70 o
7 5 2 10645.22 10486.96 342.79 o
9 5 2 35597.50 33699.32 811.47 o
11 5 2 2230.00 2273.86 298.09 o
13 5 2 5860.63 5581.09 717.59 o
15 5 2 16894.84 15922.71 941.71 o
-14 6 2 68190.09 61494.62 1790.12 o
-12 6 2 5005.66 4914.57 349.97 o
-10 6 2 21.10 360.80 181.92 o
-8 6 2 140980.28 134368.05 2944.44 o
-6 6 2 20884.75 19473.18 636.90 o
-4 6 2 14249.67 14206.66 370.00 o
-2 6 2 24431.47 24168.91 457.17 o
0 6 2 496189.50 495392.22 5944.75 o
2 6 2 35571.14 35301.62 530.86 o
4 6 2 33367.77 33013.30 544.58 o
6 6 2 45095.55 43796.65 895.22 o
8 6 2 194991.00 189423.59 3601.99 o
10 6 2 4283.94 4291.22 349.81 o
12 6 2 81151.88 77262.81 2679.44 o
14 6 2 15611.69 16401.46 941.78 o
-13 7 2 4168.38 4309.54 492.25 o
-11 7 2 34134.76 33317.05 963.03 o
-9 7 2 59437.54 58218.68 1514.59 o
-7 7 2 42489.38 39702.98 1082.93 o
-5 7 2 135.02 468.67 161.47 o
-3 7 2 19424.99 19091.56 433.12 o
-1 7 2 4926.50 5620.42 195.36 o
1 7 2 45972.76 44668.64 742.41 o
3 7 2 9440.60 9264.73 263.96 o
5 7 2 5477.26 5344.21 242.25 o
7 7 2 395.17 556.61 147.94 o
9 7 2 5560.63 5886.90 320.87 o
11 7 2 2495.28 3203.01 331.64 o
13 7 2 252.17 520.03 358.81 o
-12 8 2 679.53 3837.18 1938.18 o
-10 8 2 110586.80 103855.74 2703.08 o
-8 8 2 18919.99 18193.57 796.33 o
-6 8 2 141972.78 139607.38 4532.46 o
-4 8 2 97261.14 94173.41 2747.56 o
-2 8 2 54031.38 55146.62 1749.58 o
0 8 2 11364.93 11455.00 359.28 o
2 8 2 290910.09 285224.66 5112.90 o
4 8 2 14058.28 14313.97 410.83 o
6 8 2 51297.16 51014.50 1088.76 o
8 8 2 11438.58 11745.87 444.95 o
10 8 2 218206.55 221600.62 5507.50 o
12 8 2 50739.90 49197.20 1913.22 o
-11 9 2 20058.99 22392.63 1118.16 o
-9 9 2 93561.90 96111.02 3174.12 o
-7 9 2 592.15 547.71 272.59 o
-5 9 2 14719.59 13441.77 566.95 o
-3 9 2 19104.08 19382.34 652.69 o
-1 9 2 26674.05 26012.85 751.12 o
1 9 2 44.60 1083.65 262.86 o
3 9 2 4109.06 4295.34 260.71 o
5 9 2 384.25 603.48 172.01 o
7 9 2 5739.28 5993.92 827.14 o
9 9 2 32925.64 32748.26 1750.95 o
-6 10 2 5926.83 6252.90 1004.06 o
-4 10 2 12341.18 12631.53 1185.98 o
-2 10 2 17069.35 17289.53 671.18 o
0 10 2 260615.25 272287.50 8811.94 o
2 10 2 16975.67 17166.76 601.32 o
4 10 2 8004.36 8300.04 572.57 o
6 10 2 21280.87 21139.66 923.25 o
-5 11 2 463.86 241.89 477.57 o
-3 11 2 7598.56 7506.47 558.40 o
-1 11 2 1194.86 1874.28 375.50 o
1 11 2 32666.77 30944.53 1207.99 o
3 11 2 7950.40 7518.22 581.41 o
-16 0 3 114623.99 112096.01 5004.70 o
-14 0 3 158926.58 153349.53 5385.99 o
-12 0 3 2001.16 2752.60 292.80 o
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