data_2020254
_cell_angle_alpha                90.000
_cell_angle_beta                 91.570
_cell_angle_gamma                90.000
_cell_length_a                   8.4937
_cell_length_b                   8.2364
_cell_length_c                   22.0150
_exptl_crystal_F_000             880.00
_reflns_d_resolution_high        0.7702
_cod_data_source_file            ku3167IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' 2 in Pc                     New: P21/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            236.55
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
2 0 0 55957.02 61305.81 699.20 o
3 0 0 3722.76 3864.12 79.11 o
4 0 0 15205.46 16079.41 306.27 o
5 0 0 2392.74 2496.80 78.86 o
6 0 0 5469.31 5292.76 163.02 o
7 0 0 0.57 39.45 28.26 o
8 0 0 7929.83 7619.10 268.30 o
9 0 0 13.39 -7.32 24.62 o
10 0 0 3213.46 2847.55 231.72 o
11 0 0 42.17 142.07 78.75 o
1 1 0 91.07 129.71 5.25 o
2 1 0 11051.49 10625.79 259.08 o
3 1 0 1328.35 1418.58 29.73 o
4 1 0 671.21 589.13 22.27 o
5 1 0 4550.89 4428.63 86.22 o
6 1 0 119.74 161.61 22.93 o
7 1 0 1882.89 1887.79 63.64 o
8 1 0 11.15 19.73 20.78 o
9 1 0 99.36 240.96 71.10 o
10 1 0 1.16 5.56 20.54 o
0 2 0 18747.42 18461.74 158.39 o
1 2 0 1413.47 1218.48 26.15 o
2 2 0 3069.89 3140.03 64.77 o
3 2 0 33.11 226.74 13.65 o
4 2 0 8477.17 9077.48 159.40 o
5 2 0 144.77 305.83 31.25 o
6 2 0 5722.96 5776.10 123.39 o
7 2 0 1578.38 1727.93 62.64 o
8 2 0 2795.87 2550.48 87.92 o
9 2 0 1168.38 1161.21 62.39 o
10 2 0 1004.07 802.21 81.24 o
1 3 0 187.55 141.99 6.13 o
2 3 0 741.84 680.39 16.58 o
3 3 0 10.82 48.47 11.40 o
4 3 0 1726.17 1776.13 44.01 o
5 3 0 21.35 22.69 13.76 o
6 3 0 59.70 60.49 19.91 o
7 3 0 195.87 232.34 27.67 o
8 3 0 151.19 145.29 31.38 o
9 3 0 179.06 229.52 35.12 o
10 3 0 117.32 170.93 59.36 o
0 4 0 6861.83 5827.88 118.13 o
1 4 0 602.54 1727.74 67.61 o
2 4 0 16580.08 15859.70 305.22 o
3 4 0 439.49 1168.73 138.69 o
4 4 0 2384.32 2683.62 60.89 o
5 4 0 23.59 189.72 25.14 o
6 4 0 3581.00 3539.21 91.98 o
7 4 0 17.08 180.09 48.06 o
8 4 0 1026.49 934.69 57.60 o
9 4 0 25.71 31.26 26.87 o
10 4 0 700.42 686.37 71.33 o
1 5 0 6081.63 6307.72 156.77 o
2 5 0 116.83 113.94 13.62 o
3 5 0 9267.78 9065.53 226.98 o
4 5 0 33.76 54.09 20.31 o
5 5 0 5212.89 5491.08 118.35 o
6 5 0 1135.07 1138.54 49.90 o
7 5 0 2615.68 2721.50 94.57 o
8 5 0 31.11 6.22 23.67 o
9 5 0 1255.87 1304.18 109.89 o
0 6 0 968.63 750.52 82.84 o
1 6 0 67.87 185.28 30.03 o
2 6 0 934.15 695.34 37.14 o
3 6 0 67.35 184.77 25.34 o
4 6 0 393.71 418.33 37.80 o
5 6 0 571.75 677.74 47.29 o
6 6 0 188.23 234.72 51.25 o
7 6 0 254.16 393.91 133.33 o
8 6 0 325.44 304.39 56.04 o
9 6 0 432.99 444.36 94.75 o
1 7 0 3928.28 3722.31 152.23 o
2 7 0 143.15 172.78 41.72 o
3 7 0 2957.47 2789.98 100.28 o
4 7 0 247.58 227.42 37.76 o
5 7 0 1754.60 1648.31 80.85 o
6 7 0 277.81 330.73 53.76 o
7 7 0 827.96 904.71 87.47 o
8 7 0 95.83 124.71 58.04 o
0 8 0 1070.17 951.83 114.84 o
1 8 0 10.41 210.50 53.67 o
2 8 0 494.79 315.62 74.55 o
3 8 0 5.39 191.08 48.22 o
4 8 0 177.03 246.12 70.13 o
5 8 0 20.27 196.01 55.06 o
6 8 0 88.63 15.91 32.54 o
7 8 0 5.03 85.98 53.38 o
1 9 0 1778.00 1693.39 113.03 o
2 9 0 18.20 18.00 32.27 o
3 9 0 1182.77 1132.26 199.49 o
4 9 0 3.64 7.52 27.96 o
5 9 0 872.08 847.94 99.45 o
0 10 0 7.14 -2.95 36.77 o
1 10 0 6.86 69.59 44.93 o
2 10 0 100.83 170.26 55.47 o
3 10 0 136.86 121.79 63.77 o
-10 1 1 2136.17 1922.62 106.18 o
-9 1 1 764.40 719.82 49.60 o
-8 1 1 3646.13 3611.39 117.29 o
-7 1 1 751.81 848.32 44.55 o
-6 1 1 3098.46 3085.08 75.79 o
-5 1 1 2034.35 2260.64 56.93 o
-4 1 1 26508.84 27992.37 350.94 o
-3 1 1 890.04 989.75 27.68 o
-2 1 1 5837.81 7487.79 78.97 o
-1 1 1 16140.00 16778.68 121.20 o
1 1 1 28232.67 29629.92 267.08 o
2 1 1 3839.22 3772.59 47.94 o
3 1 1 3470.33 3576.39 60.57 o
4 1 1 9822.62 10001.76 144.05 o
5 1 1 4144.36 3965.20 82.43 o
6 1 1 1294.38 1383.46 66.92 o
7 1 1 4090.10 3987.17 100.94 o
8 1 1 1454.47 1565.69 73.61 o
9 1 1 1663.79 1458.40 69.45 o
10 1 1 450.68 413.13 54.97 o
-10 2 1 18.03 6.31 42.33 o
-9 2 1 435.05 494.40 59.85 o
-8 2 1 34.41 95.93 39.60 o
-7 2 1 876.95 848.15 45.88 o
-6 2 1 344.10 340.28 28.41 o
-5 2 1 3226.35 3199.59 69.66 o
-4 2 1 2384.67 2456.83 53.43 o
-3 2 1 841.44 948.04 27.73 o
-2 2 1 3393.04 3550.19 57.71 o
-1 2 1 370.25 310.64 9.96 o
0 2 1 840.46 669.59 27.22 o
1 2 1 635.52 738.47 25.48 o
2 2 1 1510.89 1280.41 47.08 o
3 2 1 4635.01 4455.10 83.47 o
4 2 1 10.08 39.88 14.50 o
5 2 1 388.32 329.24 29.19 o
6 2 1 1121.90 1102.00 42.15 o
7 2 1 912.67 951.07 46.46 o
8 2 1 245.29 265.01 36.52 o
9 2 1 116.67 224.35 45.07 o
10 2 1 66.47 92.18 32.68 o
-10 3 1 1151.61 982.39 80.52 o
-9 3 1 4.97 39.00 27.62 o
-8 3 1 1731.17 1668.05 72.38 o
-7 3 1 91.09 221.78 37.05 o
-6 3 1 5172.45 4993.20 113.20 o
-5 3 1 2862.65 3225.82 72.64 o
-4 3 1 7643.95 7869.60 126.50 o
-3 3 1 6200.44 6561.32 199.06 o
-2 3 1 15290.83 16283.26 259.09 o
-1 3 1 1924.38 1994.09 25.90 o
0 3 1 1329.99 1060.53 18.11 o
1 3 1 18.37 125.21 17.21 o
2 3 1 11745.38 12424.76 147.05 o
3 3 1 2621.84 2864.93 50.87 o
4 3 1 10025.25 10598.95 160.17 o
5 3 1 3862.34 3714.92 82.84 o
6 3 1 4055.08 4162.27 101.26 o
7 3 1 4879.74 4690.88 123.33 o