data_2020007
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.8106(3)
_cell_length_b                   3.8106(3)
_cell_length_c                   21.719(2)
_exptl_crystal_F_000             216
_reflns_d_resolution_high        0.7293
_cod_data_source_file            fa3364Isup2.hkl
_cod_data_source_block           I
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            152.90
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'-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'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-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'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+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
0 0 6 1535.87 1303.11 44.03 o
0 0 9 2710.72 2914.05 80.62 o
0 0 12 6358.11 8565.75 175.73 o
0 0 15 2681.06 3287.03 94.28 o
0 0 18 5598.33 5055.84 122.67 o
0 0 21 398.48 460.86 42.82 o
0 0 24 46.06 40.30 13.18 o
0 0 27 0.97 20.67 14.10 <
1 0 -29 114.14 87.79 33.33 <
1 0 -26 4334.76 4602.72 102.12 o
1 0 -23 291.29 290.80 23.33 o
1 0 -20 296.48 286.98 17.37 o
1 0 -17 1173.87 1050.58 31.36 o
1 0 -14 3992.36 4159.13 47.00 o
1 0 -11 3166.09 2944.80 34.75 o
1 0 -8 12802.10 13369.30 57.88 o
1 0 -5 1078.22 1174.57 13.52 o
1 0 -2 487.51 431.89 7.01 o
1 0 1 15.11 22.02 1.54 o
1 0 4 23191.60 23379.40 103.24 o
1 0 7 2627.70 2811.78 30.27 o
1 0 10 2581.99 2669.98 34.09 o
1 0 13 1938.04 1824.94 31.68 o
1 0 16 1557.68 1584.14 36.65 o
1 0 19 1205.82 1015.48 32.22 o
1 0 22 5193.20 5116.04 97.20 o
1 0 25 7.17 13.54 10.01 <
1 0 28 26.13 26.65 14.05 <
2 -1 0 16950.50 16458.80 65.62 o
2 -1 3 640.14 612.70 9.28 o
2 -1 6 762.80 760.53 10.91 o
2 -1 9 1404.15 1368.20 14.61 o
2 -1 12 3856.60 3986.16 33.06 o
2 -1 15 2058.63 2223.76 30.36 o
2 -1 18 4148.95 4116.05 52.47 o
2 -1 21 303.36 301.02 15.83 o
2 -1 24 34.68 30.61 6.06 o
2 -1 27 2.36 -1.89 8.61 <
2 0 -25 3.19 35.24 14.22 <
2 0 -22 4147.52 4056.04 85.76 o
2 0 -19 992.37 961.05 38.35 o
2 0 -16 1065.09 1063.49 35.50 o
2 0 -13 1396.14 1426.23 28.64 o
2 0 -10 1462.58 1522.42 26.84 o
2 0 -7 1722.42 1753.58 25.09 o
2 0 -4 11975.60 11631.30 55.19 o
2 0 -1 0.10 2.48 1.03 <
2 0 2 240.11 260.42 8.21 o
2 0 5 485.49 448.37 10.48 o
2 0 8 7461.41 7703.44 45.31 o
2 0 11 2308.10 2415.41 34.88 o
2 0 14 2706.94 2996.53 56.99 o
2 0 17 902.11 950.01 32.91 o
2 0 20 211.69 213.08 20.29 o
2 0 23 254.42 244.82 22.97 o
3 -1 -23 226.24 205.92 32.31 o
3 -1 -20 165.89 148.04 13.97 o
3 -1 -17 701.14 685.80 23.27 o
3 -1 -14 2019.01 1975.95 34.90 o
3 -1 -11 1828.62 1822.03 25.90 o
3 -1 -8 5209.24 5122.60 39.38 o
3 -1 -5 334.31 320.56 7.46 o
3 -1 -2 91.92 89.76 4.03 o
3 -1 1 0.56 1.44 1.14 <
3 -1 4 8054.68 7799.07 52.94 o
3 -1 7 1323.24 1320.77 18.51 o
3 -1 10 966.24 937.55 19.71 o
3 -1 13 1079.63 1068.83 23.26 o
3 -1 16 798.92 778.37 25.69 o
3 -1 19 834.26 835.19 29.14 o
3 -1 22 3374.91 3236.17 120.18 o
3 0 -18 2615.00 2623.71 67.85 o
3 0 -15 1378.60 1411.39 42.52 o
3 0 -12 2061.61 2013.25 44.35 o
3 0 -9 776.41 790.45 21.87 o
3 0 -6 226.93 215.73 10.33 o
3 0 -3 381.27 371.78 11.55 o
3 0 0 7568.85 7579.06 67.14 o
3 0 3 381.27 367.43 14.16 o
3 0 6 226.93 239.36 14.55 o
3 0 9 776.41 800.63 26.84 o
3 0 12 2061.61 2241.04 64.36 o
3 0 15 1378.60 1420.11 54.27 o
3 0 18 2615.00 2621.65 79.09 o
3 0 21 168.96 147.11 45.35 o
4 -2 0 5849.10 5691.09 83.16 o
4 -2 3 318.19 299.80 13.20 o
4 -2 6 156.85 161.94 9.73 o
4 -2 9 603.02 616.24 20.74 o
4 -2 12 1639.29 1664.03 35.24 o
4 -2 15 1159.70 1191.58 37.98 o
4 -2 18 2142.51 1911.75 122.97 o
4 -1 -16 520.41 495.93 28.00 o
4 -1 -13 654.24 645.08 25.73 o
4 -1 -10 557.61 546.85 20.97 o
4 -1 -7 891.99 867.02 23.42 o
4 -1 -4 4732.00 4666.73 49.45 o
4 -1 -1 1.65 2.46 2.57 <
4 -1 2 23.75 26.80 4.41 o
4 -1 5 191.17 192.75 12.90 o
4 -1 8 3134.33 3162.71 54.03 o
4 -1 11 1252.68 1349.49 40.47 o
4 -1 14 1288.03 1406.56 55.38 o
4 -1 17 414.98 425.30 38.99 o
4 0 -11 1060.08 832.33 91.44 o
4 0 -8 2543.72 2564.49 94.26 o
4 0 -5 141.50 134.37 16.75 o
4 0 -2 17.48 14.70 6.13 <
4 0 1 2.85 4.05 4.31 <
4 0 4 3816.96 3908.33 78.52 o
4 0 7 756.04 774.09 49.42 o
4 0 10 455.81 517.22 83.12 o
4 0 13 504.18 503.94 81.69 o
5 -2 -8 2093.52 2168.98 160.18 o
5 -2 -5 102.13 128.60 26.80 o
5 -2 -2 15.18 20.14 8.03 <
5 -2 1 4.59 10.78 5.55 <
5 -2 4 3125.27 3321.12 115.88 o
5 -2 7 648.90 761.41 57.54 o