data_2107479
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.0770
_cell_length_b                   5.0770
_cell_length_c                   13.9621
_exptl_crystal_F_000             444.00
_reflns_d_resolution_high        0.5841
_cod_data_source_file            bp5080Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' zeo in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            223.38
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 2 0 33252.86 32136.85 400.78 o
0 3 0 49897.08 48640.82 866.81 o
-2 4 0 16408.78 15844.73 255.20 o
-4 5 0 10123.15 9589.88 85.80 o
-1 5 0 9693.65 9305.74 48.02 o
-3 6 0 13954.08 13803.91 201.58 o
0 6 0 9372.24 9056.94 45.89 o
-5 7 0 4860.34 4757.08 42.39 o
-2 7 0 5245.93 5237.33 61.80 o
-4 8 0 3983.71 4050.15 94.25 o
-1 1 1 2.89 6.43 1.38 o
-3 2 1 150.36 161.40 7.74 o
0 2 1 282.78 350.71 5.66 o
-5 3 1 414.47 405.92 10.71 o
-2 3 1 513.67 555.49 9.74 o
1 3 1 64.78 60.32 3.66 o
-7 4 1 0.37 7.35 4.76 o
-4 4 1 0.88 -1.02 3.06 o
-1 4 1 106.87 111.16 4.04 o
2 4 1 207.70 210.40 5.59 o
-6 5 1 151.49 157.12 7.83 o
-3 5 1 0.96 0.39 2.99 o
0 5 1 140.87 139.76 4.89 o
3 5 1 159.45 148.86 10.97 o
-8 6 1 157.86 146.26 10.90 o
-5 6 1 179.67 186.20 7.46 o
-2 6 1 69.00 73.45 4.19 o
1 6 1 3.19 6.01 4.49 o
-7 7 1 3.40 -1.77 4.67 o
-4 7 1 23.77 18.62 5.38 o
-1 7 1 101.06 93.29 8.04 o
-6 8 1 52.78 26.70 7.89 o
-3 8 1 1.18 0.25 5.40 o
0 1 2 6161.22 6408.17 42.68 o
-2 2 2 1472.20 1308.06 19.47 o
1 2 2 2348.01 2243.78 26.38 o
-4 3 2 1526.67 1529.20 57.15 o
-1 3 2 1231.47 1099.15 18.29 o
2 3 2 359.26 346.86 7.04 o
-6 4 2 961.07 987.75 20.23 o
-3 4 2 3043.90 2887.00 29.23 o
0 4 2 2469.24 2365.54 25.39 o
3 4 2 733.45 725.42 15.44 o
-8 5 2 122.84 115.79 9.41 o
-5 5 2 225.44 212.10 5.59 o
-2 5 2 396.87 389.29 11.58 o
1 5 2 366.02 347.32 13.32 o
-7 6 2 296.08 283.07 11.60 o
-4 6 2 311.80 330.21 7.11 o
-1 6 2 196.67 190.36 8.20 o
2 6 2 116.49 114.90 12.71 o
-6 7 2 1027.28 998.22 18.01 o
-3 7 2 1417.13 1415.16 34.23 o
0 7 2 889.31 907.49 18.17 o
-5 8 2 66.91 61.76 8.36 o
-2 8 2 75.53 57.82 9.46 o
0 0 3 7.16 11.03 3.04 o
1 1 3 4261.37 4889.50 103.36 o
-1 2 3 7636.31 9329.46 127.58 o
2 2 3 1879.89 1903.39 38.79 o
-3 3 3 12.16 18.86 2.55 o
0 3 3 23.73 26.21 2.74 o
3 3 3 1.05 -2.02 3.24 o
-5 4 3 308.28 338.28 7.87 o
-2 4 3 824.11 807.87 12.40 o
1 4 3 355.04 378.63 7.08 o
4 4 3 92.72 65.99 10.61 o
-7 5 3 159.55 166.10 10.09 o
-4 5 3 733.28 726.66 13.26 o
-1 5 3 672.46 683.41 10.10 o
2 5 3 125.05 151.19 15.17 o
-6 6 3 8.91 5.97 4.77 o
-3 6 3 1.02 -1.30 3.50 o
0 6 3 2.67 3.29 4.60 o
-5 7 3 109.81 96.33 8.04 o
-2 7 3 146.60 135.62 9.28 o
-4 8 3 63.88 54.80 8.37 o
-1 1 4 38451.25 40349.54 241.48 o
-3 2 4 26257.57 26074.99 166.37 o
0 2 4 34821.28 35306.61 358.09 o
-5 3 4 11561.19 11294.94 138.15 o
-2 3 4 21448.75 20600.13 111.28 o
1 3 4 10157.70 9825.32 95.78 o
-7 4 4 2636.43 2650.13 55.02 o
-4 4 4 8562.58 8189.97 74.17 o
-1 4 4 13872.31 13383.33 65.54 o
2 4 4 7788.38 7608.69 77.32 o
-6 5 4 7350.99 7201.67 130.10 o
-3 5 4 12237.13 11740.81 54.50 o
0 5 4 9118.88 8901.41 71.24 o
3 5 4 4219.11 4367.78 80.76 o
-8 6 4 3775.74 3789.47 73.16 o
-5 6 4 6077.92 5853.68 35.47 o
-2 6 4 5309.46 5077.44 31.20 o
1 6 4 2376.76 2383.23 28.15 o
-7 7 4 2024.19 2057.25 52.55 o
-4 7 4 3875.98 3774.55 33.98 o
-1 7 4 4171.09 4110.49 34.03 o
-6 8 4 3793.02 3784.01 57.32 o
-3 8 4 4011.96 4050.76 46.01 o
0 1 5 0.24 1.53 2.29 o
-2 2 5 109.86 126.74 4.52 o
1 2 5 295.36 330.50 8.14 o
-4 3 5 109.86 121.67 4.61 o
-1 3 5 176.51 210.69 5.30 o
2 3 5 8.81 12.89 3.45 o
-6 4 5 65.64 66.97 10.47 o
-3 4 5 49.17 55.16 3.89 o
0 4 5 0.21 -2.03 3.10 o
3 4 5 11.17 6.41 5.30 o
-8 5 5 1.71 1.43 5.14 o
-5 5 5 91.35 92.07 4.70 o
-2 5 5 277.93 294.03 7.83 o
1 5 5 152.10 144.15 8.20 o
-7 6 5 78.47 68.10 12.84 o
-4 6 5 208.57 201.78 8.20 o
-1 6 5 159.55 147.88 7.93 o
2 6 5 43.90 27.02 8.44 o
-6 7 5 13.37 13.05 5.70 o
-3 7 5 6.12 2.42 4.97 o
0 7 5 0.55 -4.27 5.17 o
-5 8 5 153.23 160.58 10.74 o
-2 8 5 156.90 148.99 10.42 o
0 0 6 3859.90 2943.91 56.61 o
1 1 6 30389.57 31990.05 267.33 o
-1 2 6 25726.29 26974.78 232.64 o
2 2 6 11504.86 11323.28 91.70 o
-3 3 6 3510.17 3241.57 76.77 o
0 3 6 3500.81 3211.59 32.61 o
3 3 6 1986.82 1990.40 35.05 o
-5 4 6 7688.42 7596.10 96.09 o
-2 4 6 13180.29 12885.78 184.63 o
1 4 6 7363.46 7204.28 40.50 o
4 4 6 2669.80 2761.84 76.07 o
-7 5 6 3055.72 3143.24 77.41 o
-4 5 6 6497.96 6284.80 42.20 o
-1 5 6 6827.77 6602.84 38.37 o
2 5 6 3358.21 3523.05 61.14 o
-6 6 6 1625.10 1622.58 27.37 o
-3 6 6 1994.62 1977.01 37.38 o
0 6 6 1602.56 1594.21 23.17 o
-5 7 6 3695.29 3621.78 45.51 o
-2 7 6 3400.97 3433.31 35.89 o
-4 8 6 2422.08 2405.75 26.47 o
-1 1 7 206.51 260.19 5.04 o
-3 2 7 412.85 389.06 6.81 o
0 2 7 1.91 -0.86 3.03 o
-5 3 7 144.48 204.24 33.42 o
-2 3 7 21.01 25.93 3.25 o
1 3 7 18.50 16.02 3.01 o
-7 4 7 3.29 0.62 4.81 o
-4 4 7 98.34 153.48 24.69 o
-1 4 7 324.04 328.88 6.70 o
2 4 7 237.83 210.15 8.97 o
-6 5 7 151.35 160.38 8.70 o
-3 5 7 36.36 37.21 4.81 o
0 5 7 58.96 67.76 7.26 o
3 5 7 210.51 190.93 11.90 o
-5 6 7 112.69 109.49 7.79 o
-2 6 7 16.82 15.70 5.52 o
1 6 7 2.06 7.26 5.00 o
-7 7 7 2.01 3.74 5.51 o
-4 7 7 33.20 31.92 7.64 o
-1 7 7 73.67 79.09 11.62 o
-3 8 7 12.55 10.14 7.11 o
0 1 8 10215.33 10712.86 65.41 o
-2 2 8 5172.92 5104.46 52.62 o
1 2 8 5443.47 5343.62 45.13 o
-4 3 8 4090.28 4087.22 48.81 o
-1 3 8 4486.21 4448.72 64.78 o
2 3 8 1885.74 1924.50 27.58 o
-6 4 8 2367.42 2392.01 45.12 o
-3 4 8 5629.70 5609.90 58.81 o
0 4 8 4890.16 4898.19 35.08 o
3 4 8 1931.59 1969.41 38.49 o
-8 5 8 698.11 712.45 28.58 o
-5 5 8 1288.31 1307.97 18.14 o
-2 5 8 1793.17 1856.06 38.31 o
1 5 8 1350.16 1426.45 28.37 o
-7 6 8 1157.70 1179.55 21.52 o
-4 6 8 1522.33 1534.30 20.43 o
-1 6 8 1204.83 1351.88 32.44 o
-6 7 8 2160.78 2285.42 27.84 o
-3 7 8 2810.26 2917.34 74.67 o
0 7 8 1910.30 1937.21 42.37 o
-5 8 8 506.92 481.27 15.88 o
0 0 9 132.59 178.72 8.49 o
1 1 9 1614.02 1667.96 25.57 o
-1 2 9 2344.81 2551.92 47.32 o
2 2 9 870.08 940.89 15.56 o
-3 3 9 46.98 49.06 4.22 o
0 3 9 34.24 36.13 3.85 o
3 3 9 5.27 4.56 6.77 o
-5 4 9 226.97 235.53 14.50 o
-2 4 9 554.03 593.43 16.29 o
1 4 9 264.10 271.64 10.47 o
4 4 9 29.41 15.44 7.39 o
-7 5 9 184.20 194.72 11.34 o
-4 5 9 461.33 509.58 11.70 o
-1 5 9 425.98 469.73 12.16 o
2 5 9 154.45 162.42 13.34 o
-6 6 9 10.43 6.64 5.88 o
-3 6 9 5.29 8.60 5.44 o
0 6 9 0.51 7.10 5.09 o
-5 7 9 45.93 26.38 7.47 o
-2 7 9 70.76 68.91 9.58 o
-4 8 9 108.08 106.75 10.68 o
-1 1 10 24499.20 24780.61 141.26 o
-3 2 10 12997.75 13218.63 155.04 o
0 2 10 16401.62 16393.01 78.05 o
-5 3 10 7303.23 7273.02 132.21 o
-2 3 10 15929.43 15937.61 73.85 o
1 3 10 13877.09 13790.17 103.82 o
-7 4 10 6723.91 6663.90 133.73 o
-4 4 10 11783.72 11540.40 138.07 o
-1 4 10 10802.02 10674.96 76.63 o
2 4 10 4733.03 4802.08 42.64 o
-6 5 10 4024.86 4040.94 90.89 o
-3 5 10 6603.08 6587.79 67.32 o
0 5 10 5373.15 5424.90 48.15 o
-5 6 10 5265.08 5278.92 58.86 o
-2 6 10 7051.67 6963.27 94.07 o
1 6 10 5519.85 5647.45 63.22 o
-4 7 10 5157.56 5236.62 42.76 o
-1 7 10 3478.27 3535.45 50.93 o
0 1 11 89.17 94.48 4.51 o
-2 2 11 14.77 13.97 4.09 o
1 2 11 9.64 24.33 3.89 o
-4 3 11 173.51 167.12 6.13 o
-1 3 11 283.35 285.81 6.48 o
2 3 11 55.98 56.36 6.52 o
-6 4 11 23.58 13.00 6.80 o
-3 4 11 0.83 3.43 3.66 o
0 4 11 17.61 12.35 3.82 o
3 4 11 10.27 5.56 6.38 o
-5 5 11 17.17 10.58 5.70 o
-2 5 11 64.60 69.83 7.68 o
1 5 11 67.73 78.29 8.39 o
-7 6 11 66.12 42.15 9.97 o
-4 6 11 222.41 208.57 10.65 o
-1 6 11 178.27 174.32 16.39 o
-6 7 11 15.25 2.76 6.40 o
-3 7 11 6.95 -3.22 4.84 o
0 0 12 1711.80 1857.30 81.00 o
1 1 12 859.90 944.17 40.11 o
-1 2 12 196.08 277.11 34.42 o
2 2 12 90.98 101.47 6.00 o
-3 3 12 683.22 744.05 15.14 o
0 3 12 688.76 770.56 10.49 o
3 3 12 192.51 188.47 10.40 o
-5 4 12 251.16 263.60 10.08 o
-2 4 12 406.87 478.79 22.84 o
1 4 12 207.88 205.67 10.86 o
-7 5 12 9.00 13.34 6.51 o
-4 5 12 38.06 46.99 7.68 o
-1 5 12 61.39 60.71 7.98 o
2 5 12 29.24 18.71 7.38 o
-6 6 12 103.77 90.21 10.03 o
-3 6 12 188.51 193.22 10.79 o
0 6 12 113.95 131.57 9.91 o
-5 7 12 106.51 86.82 12.43 o
-2 7 12 68.27 69.98 9.39 o
-1 1 13 0.57 8.06 3.56 o
-3 2 13 32.47 40.14 4.19 o
0 2 13 57.89 68.79 6.39 o
-5 3 13 153.63 137.26 9.88 o
-2 3 13 84.25 69.16 4.87 o
1 3 13 0.56 2.28 4.34 o
-7 4 13 21.95 13.54 6.87 o
-4 4 13 25.06 19.80 6.52 o
-1 4 13 73.10 84.07 8.15 o
2 4 13 147.46 152.61 11.43 o
-6 5 13 101.48 113.86 11.73 o
-3 5 13 1.60 -0.04 4.89 o
0 5 13 60.63 54.49 11.74 o
-5 6 13 69.55 51.73 8.42 o
-2 6 13 7.95 4.25 5.39 o
-4 7 13 54.88 53.15 9.25 o
0 1 14 11966.99 12141.03 62.10 o
-2 2 14 12327.42 12401.21 58.16 o
1 2 14 9644.82 9703.91 65.58 o
-4 3 14 6946.73 6913.38 89.20 o
-1 3 14 10184.69 10123.07 97.41 o
2 3 14 7027.14 7090.58 80.26 o
-6 4 14 4125.10 4393.85 45.44 o
-3 4 14 5856.61 5874.53 38.58 o
0 4 14 5092.84 5079.37 36.84 o
3 4 14 2992.12 3160.46 56.18 o
-5 5 14 6281.52 6419.50 86.19 o
-2 5 14 7415.47 7631.60 82.81 o
1 5 14 4874.82 5062.72 42.95 o
-4 6 14 4941.76 4967.31 52.29 o
-1 6 14 4814.24 4910.93 41.82 o
-3 7 14 2262.73 2453.25 31.76 o
0 0 15 217.76 229.84 10.76 o
1 1 15 641.58 673.82 9.51 o
-1 2 15 610.37 658.00 9.33 o
2 2 15 337.88 368.14 11.51 o
-3 3 15 121.21 97.29 7.85 o
0 3 15 106.88 104.49 7.79 o
3 3 15 38.78 22.75 7.85 o
-5 4 15 172.07 168.17 10.69 o
-2 4 15 331.76 330.47 15.74 o
1 4 15 199.68 188.79 11.06 o
-4 5 15 211.29 212.39 11.33 o
-1 5 15 195.29 197.94 11.77 o
-3 6 15 38.57 32.21 7.47 o
-1 1 16 2045.23 2135.34 27.50 o
-3 2 16 2383.58 2376.65 27.80 o
0 2 16 2416.33 2458.97 24.53 o
-5 3 16 1426.45 1472.74 28.00 o
-2 3 16 1559.26 1672.21 48.86 o
1 3 16 789.45 835.38 24.10 o
-4 4 16 786.82 783.07 17.06 o
-1 4 16 1519.49 1543.40 23.61 o
2 4 16 1470.35 1490.80 36.72 o
-6 5 16 1490.04 1465.99 38.15 o
-3 5 16 1788.11 1800.63 25.36 o
0 5 16 1403.31 1430.67 24.04 o
-5 6 16 855.58 783.74 29.65 o
-2 6 16 601.93 607.40 17.83 o
0 1 17 6.13 3.48 4.58 o
-2 2 17 13.82 9.65 5.20 o
1 2 17 53.83 46.64 6.74 o
-4 3 17 33.08 26.62 6.98 o
-1 3 17 37.14 34.21 6.96 o
2 3 17 20.11 21.57 7.06 o
-6 4 17 15.95 8.77 6.97 o
-3 4 17 20.30 7.26 5.97 o
0 4 17 0.80 4.10 5.17 o
-5 5 17 9.19 9.67 6.27 o
-2 5 17 52.79 47.97 8.38 o
-4 6 17 150.38 135.50 11.12 o
0 0 18 8311.15 8110.32 151.41 o
1 1 18 1903.18 1888.86 23.32 o
-1 2 18 3360.26 3313.02 29.77 o
2 2 18 2579.18 2531.56 39.48 o
-3 3 18 5719.71 5527.41 81.82 o
0 3 18 5736.53 5593.71 70.38 o
-5 4 18 1268.11 1299.55 33.47 o
-2 4 18 1551.91 1523.57 23.74 o
1 4 18 1343.94 1421.90 24.56 o
-4 5 18 2126.53 2242.97 29.76 o
-1 5 18 2005.93 2046.77 28.86 o
-1 1 19 1.46 1.35 5.08 o
-3 2 19 2.71 5.20 4.87 o
0 2 19 48.25 35.46 7.25 o
-5 3 19 160.08 125.67 11.84 o
-2 3 19 63.20 69.00 11.44 o
1 3 19 3.36 8.93 5.21 o
-4 4 19 3.95 3.90 5.61 o
-1 4 19 16.30 2.33 5.82 o
-3 5 19 7.19 3.84 5.72 o
0 1 20 4745.88 4578.15 58.34 o
-2 2 20 3497.97 3436.19 55.43 o
1 2 20 3586.18 3480.45 71.48 o
-4 3 20 3454.89 3532.37 36.07 o
-1 3 20 3494.15 3449.69 94.94 o
-3 4 20 3969.53 3924.67 37.93 o
0 4 20 3820.77 3901.02 47.02 o
0 0 21 43.86 17.67 11.77 o
1 1 21 115.59 93.26 8.83 o
-1 2 21 491.24 464.20 20.34 o
2 2 21 288.07 248.80 22.65 o
-3 3 21 41.49 29.92 6.97 o
0 3 21 35.54 22.73 7.27 o
-2 4 21 81.60 44.99 10.28 o
-1 1 22 362.33 307.97 16.39 o
-3 2 22 586.92 548.29 22.83 o
0 2 22 510.51 426.21 15.28 o
-2 3 22 275.28 244.58 19.07 o
0 1 23 5.93 11.18 5.55 o
-2 2 23 11.29 4.29 5.76 o