#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_1501632
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.9906
_cell_length_b                   8.9906
_cell_length_c                   6.6480
_exptl_crystal_F_000             615.79
_reflns_d_resolution_high        0.7559
_cod_data_source_file            scb100.fcf
_cod_data_source_block           scb100
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' SCB 100K'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            302.48
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, y, -z'
'-y, -x, z'
'x, -y, -z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
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 1 0 53.86 100.94 20.01 o
0 2 0 10650.70 10421.97 172.73 o
2 2 0 26241.61 27069.09 242.42 o
1 3 0 27706.39 26516.26 146.68 o
3 3 0 12171.85 12408.27 97.05 o
0 4 0 20798.55 20111.83 197.01 o
2 4 0 7807.86 7526.17 100.31 o
4 4 0 78405.88 82211.23 262.05 o
1 5 0 59256.61 61412.68 196.24 o
3 5 0 73.03 86.83 10.17 o
5 5 0 4387.89 4267.13 24.10 o
0 6 0 3483.07 3564.00 61.74 o
2 6 0 3072.36 3030.53 26.85 o
4 6 0 14525.72 14529.41 63.83 o
6 6 0 16473.65 16791.57 135.04 o
1 7 0 5563.25 5513.90 41.32 o
3 7 0 4101.96 4142.97 49.76 o
5 7 0 14504.44 14862.27 75.18 o
7 7 0 2771.30 3005.09 92.75 o
0 8 0 30551.26 30231.10 416.09 o
2 8 0 8791.63 8707.99 158.08 o
4 8 0 460.71 493.60 15.59 o
6 8 0 784.95 800.45 16.39 o
8 8 0 13741.80 13134.97 97.23 o
1 9 0 1358.68 1425.95 21.26 o
3 9 0 23153.75 23218.45 304.91 o
5 9 0 22674.85 23389.91 525.95 o
7 9 0 676.51 672.03 22.14 o
0 10 0 17375.29 16396.49 360.20 o
2 10 0 5864.74 5912.71 99.80 o
4 10 0 76.96 69.14 16.61 o
6 10 0 230.02 202.49 24.13 o
1 11 0 3071.47 2778.28 71.00 o
3 11 0 3467.01 3346.38 47.62 o
0 1 1 3042.02 3074.73 36.06 o
-1 2 1 9998.21 9018.39 143.99 o
1 2 1 10001.87 9308.13 55.34 o
-2 3 1 10195.67 8726.63 82.39 o
0 3 1 986.39 990.45 16.61 o
2 3 1 10194.66 8901.66 63.78 o
-3 4 1 914.27 904.03 17.03 o
-1 4 1 3352.30 3228.90 43.12 o
1 4 1 3354.00 3234.44 19.02 o
3 4 1 917.11 881.97 13.26 o
-4 5 1 2128.05 2134.50 17.77 o
-2 5 1 4333.66 4245.02 43.92 o
0 5 1 2031.28 1986.79 33.76 o
2 5 1 4335.73 4285.59 44.08 o
4 5 1 2130.28 2047.47 15.85 o
-5 6 1 3996.20 3934.04 39.66 o
-3 6 1 6590.50 6629.90 43.51 o
-1 6 1 12919.61 12819.00 98.94 o
1 6 1 12921.22 12780.75 289.35 o
3 6 1 6587.37 6569.86 70.54 o
5 6 1 3997.21 3872.17 21.94 o
-6 7 1 4169.86 4329.95 29.09 o
-4 7 1 487.60 479.95 14.66 o
-2 7 1 6909.64 6827.63 108.66 o
0 7 1 65.22 81.09 14.24 o
2 7 1 6909.77 6786.19 118.74 o
4 7 1 488.04 514.87 13.28 o
6 7 1 4170.87 4430.06 50.98 o
-7 8 1 1920.90 1952.80 20.19 o
-5 8 1 1019.19 1104.39 19.10 o
-3 8 1 1933.73 1980.34 36.95 o
-1 8 1 567.18 587.17 17.41 o
1 8 1 561.85 571.88 23.59 o
3 8 1 1933.82 2003.04 39.94 o
5 8 1 1019.02 1122.76 17.35 o
7 8 1 1920.46 1968.41 24.61 o
-6 9 1 248.86 244.19 15.93 o
-4 9 1 986.96 969.81 52.98 o
-2 9 1 250.68 243.40 15.92 o
0 9 1 916.38 874.03 17.03 o
2 9 1 251.05 228.72 15.44 o
4 9 1 990.64 999.53 27.88 o
6 9 1 249.91 233.04 15.63 o
-5 10 1 2260.65 2216.78 44.15 o
-3 10 1 4563.57 4501.71 70.08 o
-1 10 1 3905.50 4100.33 54.64 o
1 10 1 3906.74 3842.51 58.98 o
3 10 1 4562.41 4448.07 41.77 o
5 10 1 2259.26 2071.12 64.72 o
-4 11 1 454.15 384.36 38.01 o
-2 11 1 4982.10 4247.29 183.01 o
0 11 1 1.40 20.83 16.16 o
2 11 1 4983.75 4458.63 265.97 o
4 11 1 453.43 322.42 45.62 o
0 0 2 51176.84 53986.73 1804.52 o
-1 1 2 48046.31 48664.88 635.10 o
1 1 2 48068.16 47284.67 386.73 o
-2 2 2 9024.60 8362.45 119.02 o
0 2 2 18881.43 19444.00 111.54 o
2 2 2 8977.83 8581.20 65.44 o
-3 3 2 9813.49 9476.46 114.99 o
-1 3 2 6259.50 6169.01 79.28 o
1 3 2 6278.95 6171.99 43.29 o
3 3 2 9843.86 9576.32 74.21 o
-4 4 2 4247.96 4212.53 48.65 o
-2 4 2 12001.74 11884.81 86.59 o
0 4 2 91493.19 88359.01 701.81 o
2 4 2 11993.49 11987.11 43.99 o
4 4 2 4248.57 4267.53 29.76 o
-5 5 2 40500.52 41638.10 469.16 o
-3 5 2 25452.27 25727.56 334.15 o
-1 5 2 1258.63 1214.14 16.45 o
1 5 2 1231.04 1228.51 16.90 o
3 5 2 25431.77 25802.81 135.24 o
5 5 2 40514.40 41088.78 797.17 o
-6 6 2 2080.46 2239.40 47.93 o
-4 6 2 2449.64 2449.42 25.10 o
-2 6 2 14866.98 14917.76 204.08 o
0 6 2 11324.19 11291.54 179.84 o
2 6 2 14892.77 14794.90 105.88 o
4 6 2 2453.72 2441.79 17.19 o
6 6 2 2034.38 2148.91 27.64 o
-7 7 2 6461.25 6554.82 95.19 o
-5 7 2 1111.35 1241.74 19.41 o
-3 7 2 9287.07 9092.59 71.45 o
-1 7 2 7874.04 7860.97 70.31 o
1 7 2 7850.64 7869.91 102.99 o
3 7 2 9283.16 9101.29 112.36 o
5 7 2 1130.12 1210.25 16.08 o
7 7 2 6477.81 6611.55 135.71 o
-8 8 2 64.32 82.09 28.59 o
-6 8 2 9031.50 9389.72 157.39 o
-4 8 2 20553.54 21002.55 297.45 o
-2 8 2 3383.22 3424.23 43.08 o
0 8 2 87.99 109.05 17.77 o
2 8 2 3394.05 3480.65 57.26 o
4 8 2 20542.31 21685.76 441.17 o
6 8 2 9023.65 9407.08 107.11 o
8 8 2 64.95 62.34 27.68 o
-7 9 2 7141.79 6756.46 285.21 o
-5 9 2 182.37 210.40 19.34 o
-3 9 2 273.95 233.99 20.85 o
-1 9 2 24575.00 24680.78 401.55 o
1 9 2 24591.58 24264.30 558.03 o
3 9 2 286.68 428.21 60.12 o
5 9 2 179.25 202.38 17.05 o
7 9 2 7131.34 6879.09 212.39 o
-4 10 2 10502.12 9783.24 267.38 o
-2 10 2 3806.29 3815.90 77.15 o
0 10 2 90.37 109.61 17.98 o
2 10 2 3777.00 3841.20 53.33 o
4 10 2 10495.97 9631.61 129.45 o
-3 11 2 3769.41 3237.95 79.79 o
-1 11 2 4026.15 3846.17 97.68 o
1 11 2 4034.96 3881.68 101.26 o
3 11 2 3789.12 3214.41 227.79 o
0 1 3 13129.79 13154.35 115.13 o
-1 2 3 5110.68 4830.11 62.05 o
1 2 3 5115.27 4858.26 49.66 o
-2 3 3 5305.29 5323.80 34.21 o
0 3 3 4902.49 5003.16 44.86 o
2 3 3 5304.35 5381.17 62.73 o
-3 4 3 3007.29 2947.44 39.54 o
-1 4 3 8586.05 8821.21 83.64 o
1 4 3 8593.15 8775.37 50.88 o
3 4 3 3010.73 3017.13 21.87 o
-4 5 3 8009.44 7835.87 63.97 o
-2 5 3 2221.21 2235.08 27.46 o
0 5 3 10645.19 10825.59 79.16 o
2 5 3 2224.48 2261.55 20.42 o
4 5 3 8014.89 8077.87 51.42 o
-5 6 3 3183.59 3270.45 48.54 o
-3 6 3 3479.38 3430.45 37.20 o
-1 6 3 8167.49 8035.82 74.17 o
1 6 3 8167.65 8233.50 92.60 o
3 6 3 3474.28 3450.92 33.52 o
5 6 3 3184.27 3290.19 21.29 o
-6 7 3 1916.89 2029.96 32.28 o
-4 7 3 657.92 693.71 18.17 o
-2 7 3 3388.09 3289.28 56.41 o
0 7 3 390.78 390.80 12.59 o
2 7 3 3387.95 3378.22 34.95 o
4 7 3 658.30 671.80 16.65 o
6 7 3 1918.54 1962.53 25.35 o
-7 8 3 1484.67 1518.88 26.24 o
-5 8 3 3123.47 3195.61 55.40 o
-3 8 3 2102.43 2097.16 98.98 o
-1 8 3 2318.81 2355.05 28.47 o
1 8 3 2308.35 2326.82 24.72 o
3 8 3 2100.43 2110.17 44.31 o
5 8 3 3123.50 3214.70 32.40 o
7 8 3 1482.73 1485.27 29.09 o
-6 9 3 739.72 683.18 25.89 o
-4 9 3 4297.85 4311.10 80.20 o
-2 9 3 145.90 158.18 17.13 o
0 9 3 5578.86 5319.68 92.11 o
2 9 3 146.93 175.72 17.59 o
4 9 3 4305.49 4465.12 92.89 o
6 9 3 742.41 690.96 25.44 o
-5 10 3 2533.51 2284.48 62.32 o
-3 10 3 3036.11 2834.59 92.98 o
-1 10 3 3401.48 3491.87 66.10 o
1 10 3 3402.29 3501.48 53.13 o
3 10 3 3034.13 2881.18 144.26 o
5 10 3 2529.16 2416.78 54.70 o
-2 11 3 2553.12 2230.94 149.46 o
0 11 3 3.47 -19.12 22.99 o
2 11 3 2556.51 2208.06 138.60 o
0 0 4 70802.31 75384.74 3325.97 o
-1 1 4 5390.87 5630.84 77.88 o
1 1 4 5352.86 5354.28 69.92 o
-2 2 4 18879.73 19239.82 511.81 o
0 2 4 5119.40 5186.44 66.22 o
2 2 4 18911.89 18778.37 227.21 o
-3 3 4 11893.70 12023.31 145.21 o
-1 3 4 12635.31 13014.05 128.38 o
1 3 4 12585.20 12923.03 92.03 o
3 3 4 11884.03 12393.09 191.31 o
-4 4 4 24876.50 24623.70 209.10 o
-2 4 4 6865.81 7096.80 60.16 o
0 4 4 396.41 394.99 16.77 o
2 4 4 6880.99 7093.47 51.80 o
4 4 4 24850.16 25451.10 263.08 o
-5 5 4 550.09 558.97 21.27 o
-3 5 4 2980.92 3005.99 25.91 o
-1 5 4 19640.66 20114.31 180.52 o
1 5 4 19678.30 20175.91 130.50 o
3 5 4 3012.28 3047.72 22.55 o
5 5 4 527.12 555.82 24.35 o
-6 6 4 12489.49 12510.32 223.47 o
-4 6 4 6226.16 6515.42 69.68 o
-2 6 4 8926.41 9034.00 105.06 o
0 6 4 6040.46 6241.18 70.43 o
2 6 4 8855.37 9083.86 51.99 o
4 6 4 6218.60 6747.32 44.56 o
6 6 4 12509.43 12588.13 176.30 o
-7 7 4 5282.69 5219.81 287.49 o
-5 7 4 9710.52 9841.97 199.86 o
-3 7 4 5073.61 5156.04 59.45 o
-1 7 4 6945.36 7068.14 93.37 o
1 7 4 6964.48 7253.54 103.72 o
3 7 4 5122.36 5230.06 61.50 o
5 7 4 9698.17 10058.19 131.60 o
7 7 4 5249.96 5042.67 142.99 o
-6 8 4 2373.70 2341.24 32.35 o
-4 8 4 512.00 559.50 25.09 o
-2 8 4 6511.94 6515.88 91.96 o
0 8 4 11086.15 11513.55 212.25 o
2 8 4 6500.11 6561.14 102.35 o
4 8 4 513.95 553.29 20.36 o
6 8 4 2392.36 2431.29 34.97 o
-5 9 4 8568.52 8317.81 180.01 o
-3 9 4 11719.74 12037.28 402.71 o
-1 9 4 460.57 487.36 25.24 o
1 9 4 442.45 475.71 22.46 o
3 9 4 11704.27 11768.98 275.10 o
5 9 4 8574.11 8056.72 136.00 o
-2 10 4 6703.96 6309.73 150.38 o
0 10 4 7069.21 6938.52 75.35 o
2 10 4 6745.08 6790.97 217.74 o
0 1 5 12077.63 12386.55 137.92 o
-1 2 5 968.86 988.92 21.71 o
1 2 5 970.01 988.40 21.89 o
-2 3 5 984.68 1005.96 18.77 o
0 3 5 5140.55 5153.68 51.93 o
2 3 5 985.08 1015.20 17.91 o
-3 4 5 3129.77 3269.05 37.88 o
-1 4 5 8276.65 8328.12 62.31 o
1 4 5 8288.87 8233.63 143.25 o
3 4 5 3129.73 3275.61 29.14 o
-4 5 5 9209.39 9281.26 61.48 o
-2 5 5 620.35 646.04 19.28 o
0 5 5 11363.22 11932.92 88.25 o
2 5 5 621.80 657.53 19.55 o
4 5 5 9215.61 9542.79 51.55 o
-5 6 5 1901.71 2038.35 24.03 o
-3 6 5 891.71 899.34 18.33 o
-1 6 5 3356.16 3493.90 41.40 o
1 6 5 3350.84 3573.21 33.73 o
3 6 5 889.20 921.01 19.55 o
5 6 5 1899.90 2026.91 29.55 o
-6 7 5 200.91 159.69 25.85 o
-4 7 5 649.59 675.92 20.84 o
-2 7 5 497.97 525.92 21.90 o
0 7 5 524.55 535.40 17.63 o
2 7 5 497.62 502.22 17.12 o
4 7 5 648.94 687.22 19.89 o
6 7 5 201.18 157.82 23.43 o
-5 8 5 4025.48 3785.69 105.04 o
-3 8 5 1673.01 1664.60 41.90 o
-1 8 5 2867.92 2871.42 52.51 o
1 8 5 2860.08 3048.50 40.05 o
3 8 5 1667.14 1646.80 36.28 o
5 8 5 4026.34 3938.89 101.12 o
-2 9 5 140.34 136.62 21.29 o
0 9 5 7565.94 7837.18 221.98 o
2 9 5 141.75 121.94 23.23 o
0 0 6 511.79 490.19 43.58 o
-1 1 6 6679.16 6779.21 155.22 o
1 1 6 6719.99 6876.87 184.32 o
-2 2 6 9871.08 10052.20 262.22 o
0 2 6 9113.15 9439.05 90.94 o
2 2 6 9808.96 10016.22 171.81 o
-3 3 6 5187.06 5320.61 120.24 o
-1 3 6 9328.81 9471.13 114.26 o
1 3 6 9358.11 9508.33 129.73 o
3 3 6 5235.12 5275.99 127.54 o
-4 4 6 2237.91 2170.59 68.35 o
-2 4 6 4676.17 4725.24 34.87 o
0 4 6 8328.96 8738.93 83.28 o
2 4 6 4654.11 4687.04 35.79 o
4 4 6 2250.75 2341.37 48.22 o
-5 5 6 6188.35 6502.39 132.85 o
-3 5 6 5595.03 5729.81 91.65 o
-1 5 6 4756.57 4901.66 78.82 o
1 5 6 4724.73 4741.96 60.52 o
3 5 6 5567.47 5658.78 113.38 o
5 5 6 6208.16 6522.05 169.78 o
-6 6 6 5003.61 4644.04 157.66 o
-4 6 6 5233.58 5120.92 68.33 o
-2 6 6 10518.37 10683.57 116.89 o
0 6 6 1774.85 1783.13 31.67 o
2 6 6 10562.13 11185.94 140.50 o
4 6 6 5235.08 5226.66 75.71 o
6 6 6 4952.08 4740.02 116.81 o
-5 7 6 2169.21 1859.18 55.17 o
-3 7 6 8592.35 8363.00 249.08 o
-1 7 6 4652.39 4838.48 49.59 o
1 7 6 4619.40 4745.64 68.66 o
3 7 6 8582.94 8219.24 160.42 o
5 7 6 2194.08 1895.11 69.50 o
-2 8 6 3707.76 3550.03 92.41 o
0 8 6 3371.74 3245.54 89.06 o
2 8 6 3727.49 3518.89 64.27 o
0 1 7 6119.74 6012.72 61.30 o
-1 2 7 110.05 127.49 19.02 o
1 2 7 109.76 113.35 16.60 o
-2 3 7 23.04 50.90 17.38 o
0 3 7 2939.51 2843.96 44.20 o
2 3 7 23.05 42.39 16.19 o
-3 4 7 1720.84 1692.88 40.70 o
-1 4 7 4385.50 4326.80 42.71 o
1 4 7 4397.29 4428.24 47.01 o
3 4 7 1718.96 1718.63 34.58 o
-4 5 7 5684.23 5295.43 90.83 o
-2 5 7 251.78 233.16 19.39 o
0 5 7 6248.57 5979.21 48.65 o
2 5 7 251.40 236.15 18.56 o
4 5 7 5689.26 5693.06 149.97 o
-3 6 7 355.59 314.16 20.72 o
-1 6 7 931.79 820.54 20.35 o
1 6 7 924.85 823.12 31.79 o
3 6 7 355.25 304.97 22.08 o
0 7 7 347.79 325.90 21.36 o
0 0 8 2997.16 2938.65 161.29 o
-1 1 8 8166.07 8016.31 209.69 o
1 1 8 8148.89 7487.87 242.57 o
-2 2 8 7300.37 7126.11 236.73 o
0 2 8 1376.65 1290.64 55.22 o
2 2 8 7322.28 6664.88 232.16 o
-3 3 8 7687.69 6974.80 297.34 o
-1 3 8 2747.81 2563.58 53.68 o
1 3 8 2711.59 2596.50 74.72 o
3 3 8 7677.37 6994.76 272.55 o
-2 4 8 4434.60 3868.95 88.05 o
0 4 8 5954.61 5580.30 163.97 o
2 4 8 4453.26 3943.87 106.39 o