data_2239276
_cell_angle_alpha                90.000
_cell_angle_beta                 108.539
_cell_angle_gamma                90.000
_cell_length_a                   9.1703
_cell_length_b                   10.2234
_cell_length_c                   9.2681
_exptl_crystal_F_000             344.00
_reflns_d_resolution_high        0.7109
_cod_data_source_file            hb7180Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' mo_be415_0min P2(1) (100K)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            60.54
_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+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
1 0 0 863.61 849.74 10.81 o
2 0 0 954.29 969.04 25.36 o
4 0 0 213.02 241.64 2.31 o
5 0 0 44.71 47.78 0.55 o
6 0 0 405.31 401.22 3.73 o
7 0 0 294.65 282.13 3.01 o
8 0 0 43.46 45.70 0.81 o
9 0 0 146.81 145.17 1.58 o
10 0 0 51.97 51.28 0.81 o
11 0 0 27.48 27.92 0.66 o
12 0 0 7.30 8.10 0.76 o
1 1 0 2581.82 2399.52 26.69 o
2 1 0 494.34 522.80 3.30 o
3 1 0 142.90 139.36 1.00 o
4 1 0 68.91 82.65 0.63 o
5 1 0 253.87 277.63 1.73 o
6 1 0 19.10 23.84 0.41 o
7 1 0 46.39 44.48 0.44 o
8 1 0 65.33 68.50 0.61 o
9 1 0 155.27 150.69 1.26 o
10 1 0 62.19 64.12 0.74 o
11 1 0 62.71 62.02 0.87 o
12 1 0 38.23 39.60 0.74 o
0 2 0 156.22 148.82 2.01 o
1 2 0 785.04 776.87 5.50 o
2 2 0 180.55 172.17 5.75 o
3 2 0 71.17 73.49 0.90 o
4 2 0 133.56 130.42 0.84 o
5 2 0 11.56 12.72 0.20 o
6 2 0 114.86 125.59 0.92 o
7 2 0 91.97 85.98 0.67 o
8 2 0 97.97 95.08 0.80 o
9 2 0 107.63 106.09 1.03 o
10 2 0 18.18 18.80 0.39 o
11 2 0 28.67 27.66 0.53 o
12 2 0 3.29 3.19 0.26 o
1 3 0 656.21 681.98 4.96 o
2 3 0 662.44 655.86 7.11 o
3 3 0 416.72 446.27 3.17 o
4 3 0 128.68 129.05 1.02 o
5 3 0 598.10 636.58 3.92 o
6 3 0 377.08 395.57 2.89 o
7 3 0 82.19 80.68 0.72 o
8 3 0 33.35 33.18 0.43 o
9 3 0 75.01 73.97 0.77 o
10 3 0 2.16 2.29 0.28 o
11 3 0 37.14 37.55 0.62 o
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2 4 0 112.73 127.09 1.14 o
3 4 0 44.28 46.08 0.64 o
4 4 0 11.92 12.14 0.19 o
5 4 0 140.17 128.33 1.05 o
6 4 0 123.62 124.33 1.00 o
7 4 0 52.87 46.20 0.56 o
8 4 0 78.50 73.07 0.81 o
9 4 0 62.98 59.60 0.73 o
10 4 0 34.94 35.25 0.65 o
11 4 0 12.54 12.39 0.46 o
1 5 0 595.62 641.60 4.88 o
2 5 0 709.73 735.77 5.31 o
3 5 0 407.95 413.97 3.68 o
4 5 0 166.05 167.60 1.53 o
5 5 0 10.65 12.33 0.26 o
6 5 0 182.04 164.52 1.53 o
7 5 0 29.86 31.12 0.48 o
8 5 0 206.66 196.14 1.86 o
9 5 0 31.69 32.38 0.74 o
10 5 0 37.01 34.55 0.60 o
11 5 0 12.33 13.78 0.44 o
0 6 0 113.41 118.89 1.86 o
1 6 0 673.21 653.96 5.01 o
2 6 0 132.52 128.11 1.07 o
3 6 0 186.59 191.17 1.72 o
4 6 0 177.80 174.13 2.01 o
5 6 0 57.92 46.45 0.72 o
6 6 0 284.04 274.54 2.41 o
7 6 0 28.70 30.65 0.45 o
8 6 0 33.53 33.79 0.74 o
9 6 0 8.67 6.94 0.32 o
10 6 0 25.19 24.46 0.55 o
11 6 0 2.45 2.13 0.30 o
1 7 0 224.63 216.10 1.83 o
2 7 0 198.92 193.03 1.48 o
3 7 0 108.60 107.49 1.16 o
4 7 0 316.39 294.50 3.03 o
5 7 0 55.22 56.07 0.84 o
6 7 0 167.95 162.81 1.89 o
7 7 0 12.88 12.05 0.36 o
8 7 0 8.82 8.54 0.35 o
9 7 0 17.94 19.42 0.53 o
10 7 0 46.79 48.76 0.82 o
0 8 0 197.13 171.52 2.08 o
1 8 0 14.77 12.84 0.28 o
2 8 0 97.48 100.26 0.87 o
3 8 0 367.14 334.67 3.40 o
4 8 0 75.41 75.04 1.04 o
5 8 0 137.61 127.03 1.56 o
6 8 0 96.01 96.81 1.46 o
7 8 0 114.67 119.21 1.74 o
8 8 0 10.47 11.60 0.54 o
9 8 0 37.11 37.88 0.79 o
10 8 0 3.37 3.77 0.35 o
1 9 0 21.53 24.09 0.41 o
2 9 0 46.09 46.63 0.63 o
3 9 0 361.28 325.00 3.36 o
4 9 0 7.01 5.46 0.29 o
5 9 0 49.40 47.46 0.81 o
6 9 0 76.75 77.46 1.51 o
7 9 0 25.26 28.77 0.74 o
8 9 0 62.09 64.88 1.23 o
9 9 0 15.60 16.38 0.67 o
0 10 0 49.84 50.06 0.82 o
1 10 0 72.01 66.02 0.81 o
2 10 0 200.87 194.59 1.89 o
3 10 0 37.73 39.67 0.71 o
4 10 0 1.78 2.48 0.23 o
5 10 0 35.04 32.32 0.74 o
6 10 0 7.81 7.99 0.45 o
7 10 0 141.27 145.80 2.10 o
8 10 0 5.39 6.44 0.45 o
1 11 0 23.80 23.78 0.39 o
2 11 0 14.62 17.46 0.39 o
3 11 0 42.35 47.82 0.82 o
4 11 0 68.06 69.69 1.19 o
5 11 0 32.16 34.14 0.80 o
6 11 0 36.27 39.29 0.90 o
7 11 0 18.18 19.44 0.73 o
0 12 0 32.87 37.72 0.96 o
1 12 0 7.14 6.86 0.25 o
2 12 0 7.64 7.23 0.30 o
3 12 0 18.47 19.05 0.57 o
4 12 0 7.25 7.45 0.42 o
5 12 0 21.14 21.18 0.65 o
6 12 0 33.84 33.86 0.95 o
1 13 0 22.19 22.27 0.54 o
2 13 0 58.96 60.03 0.94 o
3 13 0 8.23 8.05 0.41 o
4 13 0 48.98 51.32 1.14 o
5 13 0 43.82 47.95 1.14 o
0 14 0 14.67 14.67 1.25 o
1 14 0 68.85 71.79 1.52 o
2 14 0 42.86 44.63 1.16 o
-12 0 1 13.71 14.00 0.63 o
-11 0 1 28.15 29.09 0.59 o
-10 0 1 192.27 185.49 2.21 o
-9 0 1 18.35 18.87 0.57 o
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-7 0 1 66.55 61.32 0.72 o
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-2 0 1 1470.23 1462.98 15.98 o
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2 0 1 187.24 204.02 2.32 o
3 0 1 75.26 76.18 1.02 o
4 0 1 11.29 8.85 0.27 o
5 0 1 5.37 5.59 0.21 o
6 0 1 39.32 40.79 0.56 o
7 0 1 0.24 0.38 0.12 o
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9 0 1 56.44 57.95 1.36 o
10 0 1 105.35 107.02 1.47 o
11 0 1 13.14 14.22 0.71 o
-12 1 1 20.76 19.81 0.64 o
-11 1 1 172.43 178.01 1.72 o
-10 1 1 153.83 158.18 1.42 o
-9 1 1 50.47 53.09 0.52 o
-8 1 1 3.43 3.20 0.13 o
-7 1 1 17.18 14.79 0.26 o
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-5 1 1 581.52 583.43 3.36 o
-4 1 1 931.08 970.76 8.05 o
-3 1 1 799.08 780.01 10.67 o
-2 1 1 215.35 197.77 1.61 o
-1 1 1 2735.14 2638.90 23.72 o
0 1 1 2678.03 2523.03 25.68 o
1 1 1 1219.96 1219.77 8.44 o
2 1 1 1136.15 1139.82 7.53 o
3 1 1 498.09 475.43 3.18 o
4 1 1 10.87 9.33 0.16 o
5 1 1 230.01 230.62 1.52 o
6 1 1 78.96 82.36 1.18 o
7 1 1 319.85 297.95 2.05 o
8 1 1 51.23 47.74 0.52 o
9 1 1 29.65 31.93 0.43 o
10 1 1 53.84 53.83 0.79 o
11 1 1 40.10 42.96 0.66 o
-12 2 1 39.75 41.62 0.68 o
-11 2 1 43.60 41.93 0.62 o
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-1 2 1 378.06 308.82 42.28 o
0 2 1 852.97 868.94 9.68 o
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5 2 1 45.05 50.18 0.44 o
6 2 1 189.36 195.48 1.32 o
7 2 1 113.41 104.24 0.83 o
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10 2 1 4.46 4.58 0.23 o
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-3 3 1 409.77 412.19 12.16 o
-2 3 1 562.61 488.35 53.90 o
-1 3 1 247.92 269.41 2.57 o
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1 3 1 151.28 150.33 1.59 o
2 3 1 379.11 386.45 7.38 o
3 3 1 876.02 940.29 6.57 o
4 3 1 58.94 69.09 0.53 o
5 3 1 6.06 5.21 0.14 o
6 3 1 328.67 342.18 2.54 o
7 3 1 144.93 140.92 1.19 o
8 3 1 163.80 153.88 1.32 o
9 3 1 69.44 66.16 0.84 o
10 3 1 86.34 89.32 1.08 o
11 3 1 8.59 8.87 0.32 o
-12 4 1 176.02 179.47 2.32 o
-11 4 1 4.80 5.30 0.30 o
-10 4 1 6.68 6.89 0.28 o
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-3 4 1 293.47 319.60 2.86 o
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-6 7 1 45.11 41.86 0.72 o
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-3 7 1 29.14 30.08 0.45 o
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2 7 1 131.40 126.52 1.02 o
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5 7 1 716.31 671.64 6.50 o
6 7 1 27.75 28.37 0.67 o
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-8 8 1 8.30 7.82 0.45 o
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2 8 1 56.40 44.79 0.54 o
3 8 1 6.03 3.80 0.23 o
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8 8 1 21.73 22.21 0.73 o
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1 11 1 53.28 52.16 0.73 o
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