data_2300454
_cell_angle_alpha                90
_cell_angle_beta                 121.26420(92)
_cell_angle_gamma                90
_cell_length_a                   5.104220(40)
_cell_length_b                   11.97177(21)
_cell_length_c                   5.93652(11)
_cod_data_source_file            to5064Glycinesup5.hkl
_cod_data_source_block           Glycine
#BEGIN Tags that were not found in dictionaries:
_shelx_f_squared_multiplier      1
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, 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
0 2 0 52.51 51.61 0.00 o
0 1 1 708.00 668.98 0.00 o
1 -1 -1 307.94 313.25 0.00 o
1 0 0 94.50 110.08 0.00 o
1 1 0 11.31 9.12 0.00 o
0 2 1 31.37 28.95 0.00 o
1 -2 -1 1313.27 1290.48 0.00 o
1 2 0 0.00 0.00 0.00 o
0 3 1 878.92 883.68 0.00 o
1 -3 -1 1240.32 1253.65 0.00 o
0 4 0 3198.87 3185.50 0.00 o
1 0 -2 745.01 720.59 0.00 o
1 3 0 83.04 86.74 0.00 o
1 -1 -2 60.05 65.02 0.00 o
1 -2 -2 48.68 61.37 0.00 o
1 1 1 82.66 94.11 0.00 o
0 4 1 11.07 12.80 0.00 o
0 0 2 756.11 791.73 0.00 o
1 -4 -1 952.25 1056.75 0.00 o
2 -1 -1 12.20 12.16 0.00 o
0 1 2 531.14 526.50 0.00 o
1 4 0 256.74 256.18 0.00 o
1 2 1 2253.84 2342.32 0.00 o
1 -3 -2 6.39 6.38 0.00 o
2 0 -2 155.86 163.78 0.00 o
2 -2 -1 134.50 131.63 0.00 o
0 2 2 117.17 114.83 0.00 o
2 -1 -2 167.28 181.44 0.00 o
1 3 1 157.36 163.85 0.00 o
2 -2 -2 226.91 229.86 0.00 o
2 0 0 0.16 0.19 0.00 o
0 5 1 89.19 90.38 0.00 o
2 1 0 187.42 180.53 0.00 o
2 -3 -1 136.74 124.52 0.00 o
0 3 2 415.30 377.37 0.00 o
1 -5 -1 2.53 2.34 0.00 o
1 -4 -2 450.04 460.47 0.00 o
1 5 0 35.09 35.77 0.00 o
2 2 0 255.36 273.34 0.00 o
2 -3 -2 440.55 448.63 0.00 o
1 4 1 192.58 207.71 0.00 o
0 6 0 57.69 65.89 0.00 o
2 -4 -1 0.13 0.14 0.00 o
0 4 2 194.15 215.88 0.00 o
1 -1 -3 101.10 125.90 0.00 o
2 3 0 619.76 605.46 0.00 o
2 -1 -3 129.47 133.72 0.00 o
1 -5 -2 23.69 26.56 0.00 o
1 -2 -3 177.27 173.05 0.00 o
2 -4 -2 48.08 48.05 0.00 o
0 6 1 70.31 75.51 0.00 o
1 -6 -1 14.68 15.00 0.00 o
1 0 2 56.79 52.71 0.00 o
1 6 0 15.34 14.49 0.00 o
2 -2 -3 144.47 137.04 0.00 o
1 1 2 220.54 275.13 0.00 o
1 5 1 278.64 264.71 0.00 o
2 4 0 4.17 4.26 0.00 o
1 -3 -3 65.67 61.71 0.00 o
1 2 2 10.05 10.17 0.00 o
2 -5 -1 6.47 6.50 0.00 o
0 5 2 172.91 171.77 0.00 o
2 -3 -3 236.30 252.13 0.00 o
3 0 -2 181.49 189.98 0.00 o
2 1 1 1.92 1.97 0.00 o
2 -5 -2 0.13 0.17 0.00 o
3 -1 -2 118.83 124.36 0.00 o
0 1 3 30.73 35.27 0.00 o
1 3 2 52.42 62.63 0.00 o
1 -6 -2 202.23 200.06 0.00 o
2 2 1 10.79 11.32 0.00 o
1 -4 -3 262.26 235.79 0.00 o
3 -2 -2 22.09 21.63 0.00 o
0 2 3 399.54 453.97 0.00 o
3 -1 -1 470.25 529.67 0.00 o
0 7 1 293.43 295.50 0.00 o
2 5 0 14.41 16.69 0.00 o
1 -7 -1 578.04 552.18 0.00 o
1 6 1 253.89 267.49 0.00 o
2 -4 -3 33.44 36.57 0.00 o
1 7 0 5.29 5.52 0.00 o
3 -2 -1 277.81 282.19 0.00 o
2 3 1 0.01 0.01 0.00 o
2 -6 -1 21.13 22.46 0.00 o
0 6 2 242.55 254.15 0.00 o
3 -1 -3 117.14 128.31 0.00 o
3 -3 -2 32.82 36.67 0.00 o
0 3 3 60.77 58.25 0.00 o
1 4 2 81.07 82.39 0.00 o
3 -2 -3 8.74 9.23 0.00 o
2 -6 -2 335.67 323.37 0.00 o
3 -3 -1 82.73 92.38 0.00 o
1 -5 -3 40.62 46.87 0.00 o
0 8 0 149.69 147.33 0.00 o
2 -5 -3 13.56 12.91 0.00 o
2 4 1 0.21 0.20 0.00 o
1 -7 -2 18.12 17.32 0.00 o
2 0 -4 343.28 326.11 0.00 o
3 -4 -2 157.10 157.23 0.00 o
0 4 3 80.60 80.91 0.00 o
2 6 0 474.67 468.00 0.00 o
3 -3 -3 12.33 13.27 0.00 o
2 -1 -4 0.42 0.45 0.00 o
3 0 0 102.52 101.67 0.00 o
1 5 2 121.25 118.33 0.00 o
3 1 0 31.63 30.07 0.00 o
1 7 1 226.13 211.01 0.00 o
3 -4 -1 13.87 13.10 0.00 o
2 -2 -4 43.25 42.74 0.00 o
0 8 1 9.18 8.72 0.00 o
1 0 -4 0.41 0.41 0.00 o
1 -8 -1 464.45 421.82 0.00 o
1 -1 -4 230.01 212.33 0.00 o
2 -7 -1 52.16 54.31 0.00 o
0 7 2 64.86 68.12 0.00 o
1 8 0 41.55 39.39 0.00 o
3 2 0 2.30 2.42 0.00 o
3 -4 -3 105.21 109.99 0.00 o
1 -6 -3 8.29 8.64 0.00 o
1 -2 -4 2.14 2.14 0.00 o
2 5 1 13.83 14.18 0.00 o
2 -3 -4 54.77 59.60 0.00 o
2 -7 -2 59.56 60.72 0.00 o
3 -5 -2 88.92 94.56 0.00 o
0 5 3 0.01 0.01 0.00 o
2 -6 -3 24.52 26.30 0.00 o
3 0 -4 4.02 4.02 0.00 o
3 3 0 30.42 30.13 0.00 o
3 -1 -4 5.64 5.36 0.00 o
3 -5 -1 170.02 171.36 0.00 o
1 -3 -4 68.33 66.49 0.00 o
1 1 3 89.50 87.77 0.00 o
2 7 0 141.45 140.23 0.00 o
1 6 2 18.90 18.05 0.00 o
2 0 2 3.23 3.06 0.00 o
3 -2 -4 1.57 1.51 0.00 o
2 1 2 9.02 8.46 0.00 o
1 -8 -2 94.35 90.63 0.00 o
2 -4 -4 260.37 240.85 0.00 o
1 2 3 87.26 87.81 0.00 o
3 -5 -3 118.52 125.90 0.00 o
2 2 2 30.87 32.71 0.00 o
3 4 0 114.16 113.55 0.00 o
1 8 1 74.25 74.11 0.00 o
2 6 1 0.22 0.22 0.00 o
3 -3 -4 1.03 1.06 0.00 o
1 -4 -4 6.21 5.95 0.00 o
3 -6 -2 33.19 31.76 0.00 o
0 6 3 125.15 132.23 0.00 o
2 -8 -1 1.74 1.71 0.00 o
0 8 2 20.39 19.71 0.00 o
1 -7 -3 29.21 29.18 0.00 o
0 9 1 2.22 2.22 0.00 o
1 3 3 0.74 0.69 0.00 o
1 -9 -1 12.14 11.56 0.00 o
2 3 2 140.61 135.65 0.00 o
1 9 0 11.44 12.92 0.00 o
2 -7 -3 87.36 84.02 0.00 o
4 0 -2 3.89 3.93 0.00 o
0 0 4 50.78 54.59 0.00 o
3 -6 -1 77.08 80.77 0.00 o
2 -8 -2 15.53 17.77 0.00 o
4 -1 -2 5.80 6.78 0.00 o
0 1 4 31.75 34.34 0.00 o
2 -5 -4 31.55 32.34 0.00 o
4 -1 -3 12.46 12.62 0.00 o
3 -4 -4 1.69 1.71 0.00 o
1 7 2 3.84 3.88 0.00 o
3 5 0 22.64 20.54 0.00 o
4 -2 -2 0.11 0.10 0.00 o
0 2 4 32.60 30.00 0.00 o
3 -6 -3 4.26 4.17 0.00 o
1 4 3 56.90 63.50 0.00 o
4 -2 -3 140.07 141.82 0.00 o
2 8 0 7.60 8.75 0.00 o
3 1 1 532.03 547.77 0.00 o
1 -5 -4 186.78 178.33 0.00 o
2 4 2 12.87 14.64 0.00 o
1 -9 -2 4.03 4.18 0.00 o
3 2 1 17.30 16.87 0.00 o
4 -3 -2 60.63 58.53 0.00 o
0 3 4 0.34 0.34 0.00 o
2 7 1 0.68 0.71 0.00 o
3 -7 -2 0.10 0.10 0.00 o
4 -3 -3 30.68 30.74 0.00 o
0 7 3 26.82 28.24 0.00 o
0 10 0 0.03 0.03 0.00 o
4 -1 -1 55.34 54.50 0.00 o
1 9 1 102.25 100.00 0.00 o
3 -5 -4 9.33 8.77 0.00 o
2 -6 -4 80.67 77.72 0.00 o
1 -8 -3 164.38 158.77 0.00 o
4 0 -4 5.69 5.64 0.00 o
3 -7 -1 10.70 11.24 0.00 o
3 3 1 239.05 219.64 0.00 o
1 5 3 82.59 87.54 0.00 o
4 -1 -4 314.13 295.05 0.00 o
2 -1 -5 0.03 0.03 0.00 o
4 -2 -1 29.33 29.51 0.00 o
2 -9 -1 21.46 21.90 0.00 o
0 9 2 30.19 30.78 0.00 o
3 6 0 0.82 0.85 0.00 o
2 -8 -3 28.59 30.79 0.00 o
2 5 2 59.95 61.69 0.00 o
4 -4 -2 8.32 8.42 0.00 o
0 4 4 13.67 14.16 0.00 o
0 10 1 21.85 20.96 0.00 o
1 -6 -4 11.03 10.15 0.00 o
4 -4 -3 25.05 23.93 0.00 o
4 -2 -4 9.00 8.83 0.00 o
2 -2 -5 77.64 74.11 0.00 o
1 -10 -1 48.56 45.23 0.00 o
3 -7 -3 113.63 105.98 0.00 o
2 -9 -2 29.57 29.14 0.00 o
3 -1 -5 55.38 61.38 0.00 o
1 8 2 2.22 2.35 0.00 o
1 10 0 5.27 5.59 0.00 o
4 -3 -1 107.51 115.68 0.00 o
3 4 1 15.92 17.72 0.00 o
3 -2 -5 2.78 3.04 0.00 o
4 -3 -4 313.73 322.48 0.00 o
2 -3 -5 0.16 0.17 0.00 o
2 9 0 69.60 73.77 0.00 o
3 -6 -4 0.21 0.23 0.00 o
2 8 1 0.81 0.84 0.00 o
3 -8 -2 10.47 10.64 0.00 o
1 6 3 1.83 1.89 0.00 o
4 -5 -2 73.41 75.37 0.00 o
0 5 4 101.59 99.47 0.00 o
1 -1 -5 0.04 0.04 0.00 o
0 8 3 96.41 92.58 0.00 o
2 -7 -4 52.13 58.06 0.00 o
4 -5 -3 2.12 2.35 0.00 o
3 -3 -5 1.02 1.06 0.00 o
4 -4 -1 1.92 1.97 0.00 o
2 6 2 72.98 71.95 0.00 o
1 -10 -2 103.39 93.75 0.00 o
3 7 0 15.25 15.69 0.00 o
1 -2 -5 619.45 629.26 0.00 o
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2 -4 -5 0.80 0.90 0.00 o
1 -9 -3 7.44 8.45 0.00 o
3 5 1 233.08 265.29 0.00 o
1 -7 -4 4.97 5.97 0.00 o
1 10 1 0.51 0.54 0.00 o
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2 -9 -3 1.19 1.26 0.00 o
3 -8 -3 78.43 78.24 0.00 o
4 1 0 70.17 69.36 0.00 o
2 1 3 18.92 18.91 0.00 o
1 -3 -5 1.40 1.47 0.00 o
3 -4 -5 124.05 130.42 0.00 o
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1 0 4 3.72 3.98 0.00 o
4 -5 -1 1.66 1.66 0.00 o
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2 10 0 199.14 206.86 0.00 o
2 9 1 14.66 15.22 0.00 o
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3 1 2 2.79 2.96 0.00 o
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1 3 4 0.81 0.90 0.00 o
1 -8 -4 2.73 2.82 0.00 o
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3 2 2 1.69 1.80 0.00 o
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2 4 3 10.37 11.27 0.00 o
1 -11 -2 22.09 22.12 0.00 o
1 -10 -3 102.66 102.65 0.00 o
4 -7 -2 13.79 13.69 0.00 o
4 -6 -4 27.08 27.34 0.00 o
0 7 4 3.49 3.56 0.00 o
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1 -5 -5 0.00 0.00 0.00 o
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5 -1 -3 128.02 125.79 0.00 o
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1 11 1 59.95 63.58 0.00 o
4 -4 -5 0.34 0.37 0.00 o
5 -2 -3 16.67 17.90 0.00 o
1 8 3 42.24 41.09 0.00 o
3 -6 -5 0.37 0.39 0.00 o
3 7 1 20.55 19.95 0.00 o
5 0 -4 0.57 0.59 0.00 o
0 2 5 0.91 0.89 0.00 o
1 10 2 13.69 13.82 0.00 o
2 -11 -1 5.87 5.94 0.00 o
2 8 2 16.12 16.39 0.00 o
0 11 2 1.49 1.52 0.00 o
5 0 -2 41.79 42.72 0.00 o
5 -1 -4 36.26 36.70 0.00 o
0 12 0 6.48 6.55 0.00 o
5 -1 -2 0.73 0.76 0.00 o
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2 5 3 2.31 2.27 0.00 o
3 4 2 47.47 48.32 0.00 o
2 -9 -4 24.98 25.25 0.00 o
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0 3 5 2.36 2.20 0.00 o
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3 -7 -5 11.79 12.03 0.00 o
0 4 5 4.03 4.11 0.00 o
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3 -3 -6 0.02 0.02 0.00 o
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1 6 4 0.12 0.13 0.00 o
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1 -3 -6 6.10 6.03 0.00 o
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1 13 1 19.66 19.97 0.00 o
4 6 1 1.38 1.40 0.00 o
2 4 4 10.51 10.61 0.00 o
4 -10 -2 0.10 0.10 0.00 o
0 10 4 40.96 40.49 0.00 o
4 -8 -5 0.46 0.48 0.00 o
5 1 0 0.06 0.06 0.00 o
1 3 5 0.12 0.12 0.00 o
4 -10 -3 23.19 23.49 0.00 o
1 -11 -4 0.95 0.96 0.00 o
5 -2 -6 0.27 0.27 0.00 o
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0 13 2 8.52 8.36 0.00 o
5 -7 -4 7.80 7.65 0.00 o
5 2 0 1.44 1.43 0.00 o
5 -7 -2 0.55 0.55 0.00 o
1 -5 -6 9.40 9.50 0.00 o
2 12 1 0.51 0.51 0.00 o
3 10 1 1.44 1.43 0.00 o
3 -12 -2 2.79 2.80 0.00 o
1 -9 -5 0.34 0.35 0.00 o
0 12 3 43.00 43.48 0.00 o
3 4 3 0.06 0.06 0.00 o
3 8 2 24.23 23.95 0.00 o
2 -13 -2 8.02 8.07 0.00 o
5 -6 -5 42.89 43.26 0.00 o
4 -6 -6 5.98 6.06 0.00 o
0 14 0 9.90 10.22 0.00 o
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3 -7 -6 1.02 1.10 0.00 o
5 -6 -1 0.11 0.12 0.00 o
1 4 5 23.59 25.08 0.00 o
4 0 2 3.15 3.17 0.00 o
3 -12 -1 0.00 0.00 0.00 o
3 -11 -4 16.36 18.15 0.00 o
5 3 0 0.66 0.73 0.00 o
4 1 2 55.35 55.12 0.00 o
2 5 4 2.59 2.79 0.00 o
1 11 3 18.74 19.83 0.00 o
6 0 -4 0.40 0.43 0.00 o
2 -7 -6 0.07 0.08 0.00 o
2 13 0 16.66 17.51 0.00 o
4 -10 -1 5.35 5.62 0.00 o