data_2019519
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.2154
_cell_length_b                   8.2154
_cell_length_c                   13.1972
_exptl_crystal_F_000             338.00
_reflns_d_resolution_high        0.7696
_cod_data_source_file            gz3264Iasup2.hkl
_cod_data_source_block           Ia
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' l0671e'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            128.19
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'y, x, z+1/2'
'-x+y, y, z'
'-x, -x+y, z+1/2'
'-y, -x, z'
'x-y, -y, z+1/2'
'x, 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 1 -17 0.07 0.04 0.51 o
0 0 -16 12.60 11.12 1.57 o
0 1 -16 7.40 8.55 0.59 o
-1 2 -16 4.95 4.82 0.66 o
0 2 -16 9.08 7.23 0.66 o
-1 3 -16 3.40 3.11 0.45 o
0 3 -16 4.06 3.08 0.76 o
0 1 -15 0.01 0.13 0.39 o
0 2 -15 7.63 7.37 0.60 o
-1 3 -15 0.55 0.53 0.39 o
0 3 -15 1.22 1.19 0.56 o
-1 4 -15 0.23 0.58 0.42 o
0 4 -15 3.09 2.74 0.81 o
-2 5 -15 0.48 0.33 0.45 o
0 0 -14 92.47 94.23 3.31 o
0 1 -14 45.74 46.05 0.94 o
-1 2 -14 17.03 15.38 0.65 o
0 2 -14 16.25 15.65 0.70 o
-1 3 -14 15.93 17.04 0.56 o
0 3 -14 8.17 6.98 0.51 o
-2 4 -14 24.40 24.77 1.33 o
-1 4 -14 19.37 19.41 0.70 o
0 4 -14 10.90 10.05 0.92 o
-2 5 -14 19.78 20.51 0.71 o
-1 5 -14 4.06 3.42 0.55 o
0 5 -14 5.09 5.62 1.14 o
-3 6 -14 3.71 3.22 0.69 o
-2 6 -14 6.35 5.69 0.55 o
0 1 -13 4.73 4.85 0.43 o
0 2 -13 15.65 15.25 0.59 o
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0 3 -13 5.05 4.74 0.74 o
-1 4 -13 0.61 0.41 0.38 o
0 4 -13 2.43 3.22 0.57 o
-2 5 -13 0.19 0.03 0.37 o
-1 5 -13 2.08 1.36 0.46 o
0 5 -13 5.34 5.32 0.81 o
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-1 6 -13 1.47 1.97 0.54 o
0 6 -13 0.20 0.94 0.99 o
0 0 -12 319.83 321.88 7.03 o
0 1 -12 141.69 147.49 2.04 o
-1 2 -12 269.48 261.39 2.47 o
0 2 -12 240.30 238.28 2.31 o
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0 3 -12 149.67 145.67 4.37 o
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-1 4 -12 60.32 60.17 1.34 o
0 4 -12 87.26 88.49 1.60 o
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-1 5 -12 62.18 65.04 1.08 o
0 5 -12 41.62 37.65 2.26 o
-3 6 -12 41.31 40.21 1.24 o
-2 6 -12 37.39 37.31 0.98 o
-1 6 -12 19.73 20.67 0.73 o
0 6 -12 14.18 12.16 0.98 o
-3 7 -12 16.98 16.71 0.68 o
-2 7 -12 16.83 16.14 0.71 o
-1 7 -12 5.10 4.77 0.71 o
0 1 -11 18.04 18.73 0.54 o
0 2 -11 139.63 140.37 2.09 o
-1 3 -11 4.46 4.38 0.27 o
0 3 -11 15.06 13.11 0.64 o
-1 4 -11 1.67 1.39 0.30 o
0 4 -11 22.67 23.61 0.84 o
-2 5 -11 1.83 1.40 0.38 o
-1 5 -11 5.81 5.85 0.50 o
0 5 -11 6.16 6.26 0.60 o
-2 6 -11 3.58 3.90 0.46 o
-1 6 -11 0.77 1.14 0.39 o
0 6 -11 0.19 0.16 0.61 o
-3 7 -11 1.52 1.35 0.46 o
-2 7 -11 3.67 3.80 0.51 o
-1 7 -11 2.00 1.62 0.51 o
0 7 -11 0.40 0.16 0.65 o
-3 8 -11 1.20 0.13 0.46 o
0 0 -10 288.43 272.88 5.87 o
0 1 -10 90.68 91.20 1.11 o
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0 2 -10 371.41 349.44 3.62 o
-1 3 -10 144.15 140.16 1.14 o
0 3 -10 104.96 114.94 1.44 o
-2 4 -10 16.67 16.00 0.58 o
-1 4 -10 36.43 34.40 0.63 o
0 4 -10 92.89 93.85 1.54 o
-2 5 -10 2.11 2.20 0.31 o
-1 5 -10 30.81 30.65 0.64 o
0 5 -10 76.31 72.20 1.40 o
-3 6 -10 17.54 20.16 0.99 o
-2 6 -10 37.94 39.39 0.86 o
-1 6 -10 29.05 28.86 0.70 o
0 6 -10 5.55 5.84 0.79 o
-3 7 -10 29.18 30.12 0.82 o
-2 7 -10 17.50 17.30 0.67 o
-1 7 -10 1.88 2.36 0.42 o
0 7 -10 0.62 -0.41 0.58 o
-4 8 -10 4.40 3.67 0.66 o
-3 8 -10 4.50 4.72 0.52 o
-2 8 -10 6.13 6.81 0.57 o
0 1 -9 50.96 53.55 0.65 o
0 2 -9 209.75 219.82 1.92 o
-1 3 -9 38.28 35.24 0.54 o
0 3 -9 87.76 78.96 1.04 o
-1 4 -9 3.13 3.40 0.28 o
0 4 -9 56.96 59.70 1.14 o
-2 5 -9 0.72 1.07 0.35 o
-1 5 -9 16.74 17.08 0.48 o
0 5 -9 28.44 25.20 1.11 o
-2 6 -9 7.66 8.69 0.44 o
-1 6 -9 0.84 0.62 0.32 o
0 6 -9 1.57 0.98 0.57 o
-3 7 -9 4.67 4.24 0.45 o
-2 7 -9 13.94 13.27 0.55 o
-1 7 -9 0.21 0.37 0.35 o
0 7 -9 0.51 0.93 0.55 o
-3 8 -9 0.33 0.13 0.40 o
-2 8 -9 1.18 1.08 0.44 o
-1 8 -9 1.23 1.31 0.45 o
-4 9 -9 0.20 0.87 0.47 o
0 0 -8 50.03 53.82 1.50 o
0 1 -8 111.31 117.75 1.06 o
-1 2 -8 770.99 749.39 5.30 o
0 2 -8 622.82 639.22 4.35 o
-1 3 -8 315.51 314.74 1.68 o
0 3 -8 448.29 452.19 2.93 o
-2 4 -8 0.24 0.55 0.34 o
-1 4 -8 68.92 66.18 0.60 o
0 4 -8 161.05 163.94 1.88 o
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-1 5 -8 186.35 188.49 1.56 o
0 5 -8 99.26 99.75 2.36 o
-3 6 -8 92.45 92.90 1.77 o
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-1 6 -8 64.86 59.45 0.81 o
0 6 -8 24.36 25.68 0.86 o
-3 7 -8 59.70 57.85 2.62 o
-2 7 -8 51.95 52.01 1.25 o
-1 7 -8 3.13 2.23 0.38 o
0 7 -8 0.25 0.25 0.50 o
-4 8 -8 12.95 12.23 0.93 o
-3 8 -8 11.49 11.68 0.57 o
-2 8 -8 6.70 7.51 0.50 o
-1 8 -8 7.02 7.60 0.59 o
0 8 -8 3.55 4.26 0.87 o
-4 9 -8 0.16 -0.19 0.42 o
-3 9 -8 7.68 7.21 0.66 o
0 1 -7 27.78 25.73 0.41 o
0 2 -7 627.72 565.02 3.66 o
-1 3 -7 124.90 134.32 0.84 o
0 3 -7 66.35 75.61 0.76 o
-1 4 -7 16.87 19.95 0.35 o
0 4 -7 68.52 64.14 1.05 o
-2 5 -7 6.65 6.57 0.38 o
-1 5 -7 45.85 44.13 0.70 o
0 5 -7 92.15 96.59 1.56 o
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-1 6 -7 22.65 24.56 0.69 o
0 6 -7 1.12 0.69 0.39 o
-3 7 -7 20.89 22.91 0.62 o
-2 7 -7 14.65 15.26 0.69 o
-1 7 -7 6.32 6.29 0.42 o
0 7 -7 0.00 -0.15 0.46 o
-3 8 -7 2.12 1.20 0.36 o
-2 8 -7 0.29 0.14 0.35 o
-1 8 -7 1.57 1.04 0.39 o
0 8 -7 0.43 0.58 0.70 o
-4 9 -7 0.20 0.36 0.41 o
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0 0 -6 2439.32 2542.43 25.80 o
0 1 -6 1610.58 1637.38 7.38 o
-1 2 -6 1766.60 1691.89 8.61 o
0 2 -6 3014.31 2886.69 13.27 o
-1 3 -6 1449.63 1466.08 5.76 o
0 3 -6 1037.90 1009.46 5.80 o
-2 4 -6 573.00 606.36 4.00 o
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0 4 -6 941.19 952.01 6.03 o
-2 5 -6 336.88 327.65 1.88 o
-1 5 -6 187.14 180.30 1.32 o
0 5 -6 501.18 486.97 4.21 o
-3 6 -6 97.28 105.60 1.74 o
-2 6 -6 282.54 279.01 2.10 o
-1 6 -6 247.21 250.08 2.08 o
0 6 -6 57.39 59.40 1.03 o
-3 7 -6 174.18 170.31 1.63 o
-2 7 -6 83.33 79.92 0.99 o
-1 7 -6 62.85 63.90 0.90 o
0 7 -6 30.88 34.20 1.28 o
-4 8 -6 39.80 39.05 1.27 o
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-1 8 -6 11.28 12.96 0.67 o
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-2 9 -6 16.26 14.64 0.76 o
-1 9 -6 10.82 10.80 0.73 o
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0 1 -5 38.87 38.03 0.44 o
0 2 -5 1458.33 1557.26 7.10 o
-1 3 -5 108.51 107.96 0.59 o
0 3 -5 320.17 306.04 1.86 o
-1 4 -5 5.34 5.24 0.20 o
0 4 -5 360.85 350.54 2.65 o
-2 5 -5 12.56 11.63 0.38 o
-1 5 -5 118.14 116.42 1.00 o
0 5 -5 12.98 12.56 0.86 o
-2 6 -5 78.77 78.45 0.85 o
-1 6 -5 4.40 4.88 0.27 o
0 6 -5 0.93 0.50 0.42 o
-3 7 -5 6.55 6.01 0.36 o
-2 7 -5 50.72 50.19 0.71 o
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0 7 -5 0.57 0.75 0.47 o
-3 8 -5 3.95 3.15 0.40 o
-2 8 -5 1.57 2.16 0.35 o
-1 8 -5 4.56 4.60 0.52 o
0 8 -5 0.30 0.85 0.65 o
-4 9 -5 0.82 0.94 0.41 o
-3 9 -5 6.73 6.91 0.58 o
-2 9 -5 2.53 2.77 0.53 o
-1 9 -5 0.33 -0.07 0.47 o
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0 0 -4 15968.25 15257.69 259.17 o
0 1 -4 1495.67 1462.23 7.00 o
-1 2 -4 534.21 533.29 2.74 o
0 2 -4 295.80 309.89 1.69 o
-1 3 -4 354.83 328.71 1.21 o
0 3 -4 429.41 388.26 2.11 o
-2 4 -4 2317.47 2168.34 10.59 o
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0 4 -4 90.49 92.53 1.10 o
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0 5 -4 47.21 45.28 0.57 o
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-3 8 -4 24.53 24.94 0.60 o
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-1 8 -4 17.61 17.94 0.94 o
0 8 -4 8.04 8.03 0.83 o
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-3 9 -4 13.51 13.22 0.67 o
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-3 10 -4 3.11 2.01 0.55 o
0 1 -3 316.37 321.28 1.76 o
0 2 -3 2523.18 2483.52 10.65 o
-1 3 -3 429.49 467.36 1.66 o
0 3 -3 357.40 383.39 2.08 o
-1 4 -3 16.93 14.22 0.30 o
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0 6 -3 1.36 1.37 0.34 o
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-2 7 -3 44.51 41.99 0.65 o
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-1 8 -3 3.06 3.95 0.46 o
0 8 -3 1.38 1.65 0.64 o
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-3 9 -3 6.09 7.78 0.58 o
-2 9 -3 10.81 11.38 0.61 o
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0 9 -3 1.89 1.69 1.18 o
-4 10 -3 1.92 1.51 0.56 o
-3 10 -3 0.00 -0.42 0.50 o
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0 1 -2 4969.28 5224.83 22.85 o
-1 2 -2 739.70 734.13 3.25 o
0 2 -2 3245.89 3229.79 14.15 o
-1 3 -2 854.89 844.65 2.80 o
0 3 -2 610.38 649.89 3.09 o
-2 4 -2 1375.88 1261.60 6.08 o
-1 4 -2 926.57 935.36 3.20 o
0 4 -2 409.28 409.13 2.29 o
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-1 5 -2 120.35 119.53 0.88 o
0 5 -2 261.10 245.43 1.75 o
-3 6 -2 116.05 118.49 1.20 o
-2 6 -2 151.44 150.07 1.03 o
-1 6 -2 122.77 121.87 1.03 o
0 6 -2 56.11 58.61 1.03 o
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-2 7 -2 40.51 39.36 0.61 o
-1 7 -2 147.36 145.62 2.05 o
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-4 8 -2 34.15 36.05 1.20 o
-3 8 -2 51.35 51.37 1.25 o
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-1 8 -2 23.53 21.99 0.82 o
0 8 -2 10.49 11.09 0.87 o
-4 9 -2 48.83 49.75 0.94 o
-3 9 -2 8.87 9.17 0.58 o
-2 9 -2 7.90 8.01 0.72 o
-1 9 -2 6.43 5.89 0.59 o
0 9 -2 2.29 3.69 0.81 o
-5 10 -2 5.48 5.67 0.79 o
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-3 10 -2 5.58 4.68 0.65 o
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0 1 -1 1285.25 1250.01 4.93 o
0 2 -1 4436.55 4578.94 18.75 o
-1 3 -1 400.97 421.30 1.54 o
0 3 -1 676.40 714.41 3.25 o
-1 4 -1 9.85 10.59 0.20 o
0 4 -1 520.65 461.85 2.66 o
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0 5 -1 164.74 182.60 1.68 o
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-4 10 -1 0.64 0.63 0.59 o
-3 10 -1 1.65 1.68 0.64 o
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0 1 0 3996.97 4206.67 18.20 o
-1 2 0 4096.04 4156.71 16.99 o
0 2 0 2159.68 2206.19 9.22 o
-1 3 0 1193.86 1141.67 3.68 o
0 3 0 1254.58 1091.47 4.89 o
-2 4 0 7403.30 7784.30 31.99 o
-1 4 0 1819.31 1717.47 5.51 o
0 4 0 696.62 729.66 3.77 o
-2 5 0 2192.34 2081.42 7.22 o
-1 5 0 593.61 619.02 2.44 o
0 5 0 105.91 101.53 0.93 o
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-1 6 0 105.47 99.26 0.78 o
0 6 0 545.37 535.86 4.07 o
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0 7 0 234.52 231.98 3.08 o
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0 2 1 4461.29 4587.33 19.89 o
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0 3 2 536.89 584.19 3.05 o
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0 1 3 319.57 320.69 1.63 o
0 2 3 2517.17 2456.57 10.60 o
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0 3 3 357.50 382.95 2.01 o
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0 4 3 187.22 209.73 1.43 o
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