data_2239531
_cell_angle_alpha                97.056
_cell_angle_beta                 105.096
_cell_angle_gamma                107.540
_cell_length_a                   9.4904
_cell_length_b                   9.4990
_cell_length_c                   7.5702
_exptl_crystal_F_000             792.00
_reflns_d_resolution_high        0.7296
_[local]_cod_data_source_file    hp2066Isup2.hkl
_[local]_cod_data_source_block   I
_shelx_title                     ' ast3721 in P 1              New: P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            588.89
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
1 0 0 5098.22 5437.88 296.09 o
2 0 0 231.22 254.48 58.41 o
3 0 0 68.76 75.64 52.31 o
4 0 0 538.17 538.56 40.43 o
5 0 0 1422.15 1505.94 56.85 o
6 0 0 1087.87 1171.18 71.37 o
7 0 0 439.60 479.29 37.07 o
8 0 0 919.11 988.00 40.45 o
9 0 0 1427.07 1454.64 103.57 o
10 0 0 0.25 -6.72 24.85 o
11 0 0 5667.73 6129.63 541.61 o
-12 1 0 1022.12 1044.90 47.69 o
-11 1 0 21.26 11.47 21.35 o
-10 1 0 817.56 956.66 70.75 o
-9 1 0 76.95 97.65 27.18 o
-8 1 0 1433.70 1511.93 100.31 o
-7 1 0 17.58 31.69 29.43 o
-6 1 0 17965.52 18522.80 1212.51 o
-5 1 0 48245.71 49017.88 3806.33 o
-4 1 0 370.84 364.59 40.39 o
-3 1 0 2738.10 2392.98 77.81 o
-2 1 0 2735.36 2215.02 67.29 o
-1 1 0 1642.13 1256.04 42.29 o
0 1 0 5034.84 6341.81 371.31 o
1 1 0 4449.31 4426.71 324.68 o
2 1 0 6924.45 7038.14 279.35 o
3 1 0 2786.34 2745.43 67.69 o
4 1 0 6.89 25.54 34.69 o
5 1 0 20.36 61.27 33.15 o
6 1 0 101961.86 103169.93 3124.74 o
7 1 0 2674.32 2737.58 148.42 o
8 1 0 350.28 344.59 26.28 o
9 1 0 1583.78 1649.66 112.15 o
10 1 0 1344.24 1452.22 95.53 o
11 1 0 112.65 140.47 37.41 o
-12 2 0 719.04 744.08 58.92 o
-11 2 0 523.37 613.39 72.44 o
-10 2 0 22848.09 24133.13 1042.04 o
-9 2 0 49.51 98.74 24.83 o
-8 2 0 154.36 149.28 26.47 o
-7 2 0 20.86 17.91 29.52 o
-6 2 0 13708.93 13438.00 958.63 o
-5 2 0 5664.48 5467.55 410.57 o
-4 2 0 3330.92 3030.90 124.13 o
-3 2 0 16.27 19.17 46.27 o
-2 2 0 3776.45 2829.93 134.46 o
-1 2 0 0.64 5.88 36.58 o
0 2 0 8243.00 8899.48 636.27 o
1 2 0 83177.83 97493.34 4065.94 o
2 2 0 13274.95 11647.61 251.38 o
3 2 0 207.88 228.16 34.64 o
4 2 0 5236.82 4846.87 282.11 o
5 2 0 196.10 180.42 29.83 o
6 2 0 4363.10 4007.65 178.47 o
7 2 0 106.31 79.88 26.59 o
8 2 0 1936.27 1883.20 43.43 o
9 2 0 252.09 294.94 21.26 o
10 2 0 34.77 23.94 21.29 o
-12 3 0 1541.04 1748.30 82.88 o
-11 3 0 383.25 418.16 27.50 o
-10 3 0 688.02 728.69 40.57 o
-9 3 0 600.86 676.73 67.59 o
-8 3 0 3553.49 3515.96 166.06 o
-7 3 0 254.75 245.08 49.09 o
-6 3 0 90.64 75.59 36.42 o
-5 3 0 2446.87 2050.26 206.95 o
-4 3 0 233708.53 204264.70 19145.20 o
-3 3 0 793.96 606.55 42.04 o
-2 3 0 2545.33 2309.69 110.27 o
-1 3 0 759.37 772.19 51.20 o
0 3 0 8934.30 10695.74 464.00 o
1 3 0 16432.38 18088.51 474.30 o
2 3 0 388.16 397.62 38.02 o
3 3 0 50.52 150.59 45.44 o
4 3 0 32.06 74.65 28.90 o
5 3 0 1068.40 985.96 51.32 o
6 3 0 39.96 64.70 27.65 o
7 3 0 14645.48 14501.01 498.59 o
8 3 0 5924.51 5728.86 274.79 o
9 3 0 177.21 197.48 21.27 o
10 3 0 708.20 601.26 121.90 o
-12 4 0 83.28 74.27 26.45 o
-11 4 0 6.10 13.95 25.07 o
-10 4 0 6963.58 6557.05 561.46 o
-9 4 0 16837.54 15910.08 1386.68 o
-8 4 0 389.29 369.97 46.72 o
-7 4 0 2681.45 2579.58 340.90 o
-6 4 0 89.21 79.79 29.34 o
-5 4 0 3549.62 2887.05 298.26 o
-4 4 0 748.66 632.01 78.90 o
-3 4 0 2.27 45.59 27.99 o
-2 4 0 492.47 473.93 33.41 o
-1 4 0 5335.93 5657.00 195.84 o
0 4 0 2.46 2.27 33.26 o
1 4 0 5.69 50.65 31.91 o
2 4 0 175583.70 190561.94 10436.27 o
3 4 0 2966.97 2703.11 212.81 o
4 4 0 508.42 481.47 58.99 o
5 4 0 3005.97 2924.15 216.78 o
6 4 0 218.61 169.08 65.04 o
7 4 0 812.33 723.16 76.91 o
8 4 0 1490.27 1437.86 64.23 o
9 4 0 60.53 103.85 20.72 o
-12 5 0 322.76 372.16 47.88 o
-11 5 0 642.96 670.63 64.94 o
-10 5 0 5899.65 5828.46 683.81 o
-9 5 0 2283.28 2213.33 203.31 o
-8 5 0 1035.73 985.49 126.40 o
-7 5 0 13.26 16.96 24.99 o
-6 5 0 71.04 81.43 25.70 o
-5 5 0 1209.49 1157.97 126.62 o
-4 5 0 8338.63 7704.80 364.28 o
-3 5 0 50080.09 44059.94 2036.40 o
-2 5 0 203.62 241.60 32.59 o
-1 5 0 1176.47 1230.25 50.24 o
0 5 0 4409.71 4563.13 292.43 o
1 5 0 1411.65 1612.94 121.84 o
2 5 0 7572.66 7030.77 447.77 o
3 5 0 645.73 712.24 75.76 o
4 5 0 692.64 686.49 59.18 o
5 5 0 2570.66 2704.76 329.35 o
6 5 0 106.65 124.22 24.01 o
7 5 0 144.69 178.66 22.05 o
8 5 0 12653.55 11660.18 736.09 o
9 5 0 548.60 406.62 55.47 o
-12 6 0 1294.36 1251.35 100.27 o
-11 6 0 551.64 555.71 62.82 o
-10 6 0 95.75 102.80 24.94 o
-9 6 0 184.54 212.72 23.52 o
-8 6 0 40593.30 39791.87 3695.88 o
-7 6 0 25.90 8.09 27.77 o
-6 6 0 2563.74 2618.69 142.07 o
-5 6 0 1903.00 1826.27 85.89 o
-4 6 0 17393.19 15896.66 301.46 o
-3 6 0 15036.25 14134.90 880.37 o
-2 6 0 114.52 116.94 34.37 o
-1 6 0 7.27 26.08 32.11 o
0 6 0 48.34 58.23 26.64 o
1 6 0 199.41 186.00 30.90 o
2 6 0 84.04 42.42 28.68 o
3 6 0 21235.07 21339.13 1923.22 o
4 6 0 2815.55 2935.46 210.71 o
5 6 0 96.39 101.63 21.36 o
6 6 0 1361.45 1261.33 153.74 o
7 6 0 281.57 276.48 58.74 o
8 6 0 1428.60 1251.69 82.33 o
-12 7 0 428.60 247.03 116.18 o
-11 7 0 848.17 793.67 174.64 o
-10 7 0 1070.43 1139.74 144.37 o
-9 7 0 1759.45 1721.73 137.58 o
-8 7 0 53.71 49.14 28.93 o
-7 7 0 1005.04 1029.39 86.39 o
-6 7 0 2741.25 2777.70 109.93 o
-5 7 0 791.08 777.06 25.81 o
-4 7 0 241.42 243.02 27.36 o
-3 7 0 66.60 75.85 36.63 o
-2 7 0 93136.70 96495.47 7205.60 o
-1 7 0 422.05 450.21 55.95 o
0 7 0 3840.21 3695.78 276.42 o
1 7 0 3394.73 3271.32 249.85 o
2 7 0 1472.96 1577.97 189.27 o
3 7 0 4933.18 5046.36 581.37 o
4 7 0 1045.06 971.10 117.61 o
5 7 0 24.16 34.12 23.31 o
6 7 0 351.08 376.85 32.69 o
7 7 0 133.77 135.97 42.80 o
-11 8 0 187.35 150.64 39.98 o
-10 8 0 380.29 366.65 28.07 o
-9 8 0 956.76 1018.33 106.94 o
-8 8 0 3000.72 3370.58 270.91 o
-7 8 0 17561.08 19978.73 1735.12 o
-6 8 0 1170.08 1089.99 38.75 o
-5 8 0 1803.77 1662.07 81.80 o
-4 8 0 700.65 688.12 76.24 o
-3 8 0 2016.19 2266.16 206.17 o
-2 8 0 3036.31 3216.40 519.02 o
-1 8 0 826.30 802.77 86.72 o
0 8 0 85.25 64.86 25.01 o
1 8 0 3559.72 3421.48 334.25 o
2 8 0 16.21 12.84 29.26 o
3 8 0 835.70 814.08 87.86 o
4 8 0 17917.10 17325.88 2224.55 o
5 8 0 484.23 511.78 65.10 o
6 8 0 196.57 184.73 59.38 o
-11 9 0 37.77 53.68 22.58 o
-10 9 0 990.44 1123.97 91.13 o
-9 9 0 1251.60 1331.61 87.67 o
-8 9 0 7213.52 7800.61 639.89 o
-7 9 0 4174.61 4458.02 296.20 o
-6 9 0 643.93 638.51 36.53 o
-5 9 0 64.81 102.36 57.44 o
-4 9 0 950.64 997.66 117.41 o
-3 9 0 2487.19 2770.11 171.44 o
-2 9 0 82.79 88.55 47.78 o
-1 9 0 15416.11 14673.29 1418.70 o
0 9 0 3.12 32.50 24.70 o
1 9 0 218.08 218.70 31.12 o
2 9 0 1528.97 1557.11 161.09 o
3 9 0 312.20 342.93 39.10 o
4 9 0 2380.99 2078.41 251.82 o
5 9 0 897.28 830.02 111.15 o
-10 10 0 973.84 1118.57 96.32 o
-9 10 0 61.00 7.06 22.93 o
-8 10 0 309.32 342.34 31.12 o
-7 10 0 203.51 214.15 59.87 o
-6 10 0 18869.60 19083.09 1129.32 o
-5 10 0 4.13 45.62 31.60 o
-4 10 0 3179.94 3416.07 214.90 o
-3 10 0 1912.78 2156.15 291.34 o
-2 10 0 4021.25 4234.43 878.54 o
-1 10 0 4620.59 4863.18 478.96 o
0 10 0 22.45 12.21 20.86 o
1 10 0 31.04 24.32 24.43 o
2 10 0 542.11 519.73 53.36 o
3 10 0 143.29 117.06 31.81 o
4 10 0 143.46 131.89 29.83 o
-9 11 0 1091.54 1101.82 166.95 o
-8 11 0 7.21 46.64 33.41 o
-7 11 0 877.53 901.19 38.47 o
-6 11 0 164.19 111.59 38.23 o
-5 11 0 484.46 505.14 29.26 o
-4 11 0 586.39 610.29 86.38 o
-3 11 0 1083.23 1187.54 109.66 o
-2 11 0 442.73 288.17 206.59 o
-1 11 0 1058.20 1036.84 81.25 o
0 11 0 10518.80 10746.10 2028.35 o
1 11 0 71.17 13.37 21.81 o
2 11 0 1155.88 1030.90 91.77 o
-8 12 0 1432.20 1714.47 892.02 o
-7 12 0 1986.87 1899.87 34.53 o
-6 12 0 70.22 74.53 32.12 o
-5 12 0 5898.63 6003.20 590.24 o
-4 12 0 519.41 527.03 39.16 o
-3 12 0 592.90 444.58 136.74 o
-2 12 0 956.32 995.80 185.77 o
-1 12 0 193.10 228.07 112.05 o
0 12 0 1193.34 1139.72 135.21 o
0 -12 1 151.47 127.74 49.26 o
1 -12 1 28.45 16.11 26.36 o
2 -12 1 5414.73 5488.25 615.14 o
3 -12 1 36.61 110.33 35.88 o
4 -12 1 1692.79 1725.99 32.94 o
5 -12 1 1526.82 1594.72 316.73 o
6 -12 1 758.73 667.60 133.00 o
7 -12 1 1294.70 1424.27 40.53 o
8 -12 1 1137.87 1237.70 30.78 o
-2 -11 1 758.23 624.10 52.55 o
-1 -11 1 239.74 240.57 33.87 o
0 -11 1 1162.79 1029.41 200.02 o
1 -11 1 40.59 -23.53 23.53 o
2 -11 1 376.99 443.29 79.44 o
3 -11 1 645.78 662.03 64.00 o
4 -11 1 581.68 672.04 28.47 o
5 -11 1 91.77 113.36 29.15 o
6 -11 1 728.57 779.10 62.99 o
7 -11 1 867.82 952.06 107.33 o
8 -11 1 6204.07 5992.54 344.07 o
9 -11 1 509.05 580.72 60.55 o
-4 -10 1 125.02 93.67 19.00 o
-3 -10 1 131.21 123.80 36.01 o
-2 -10 1 2853.28 2848.63 668.26 o
-1 -10 1 1511.61 1399.21 153.86 o
0 -10 1 2278.64 2302.56 406.82 o
1 -10 1 4653.22 4477.73 589.90 o
2 -10 1 21.47 28.49 24.19 o
3 -10 1 26688.14 29445.65 2362.51 o
4 -10 1 231.40 312.28 55.05 o
5 -10 1 579.97 489.58 28.01 o
6 -10 1 177.69 196.50 23.02 o
7 -10 1 971.45 1146.66 106.87 o
8 -10 1 457.09 477.46 64.07 o
9 -10 1 230.08 240.73 35.28 o
10 -10 1 553.61 558.04 49.38 o
-5 -9 1 204.61 237.69 42.29 o
-4 -9 1 22.54 17.82 18.53 o
-3 -9 1 573.53 536.11 67.73 o
-2 -9 1 11164.07 11125.41 1194.76 o
-1 -9 1 83.33 97.32 25.53 o
0 -9 1 474.53 417.59 39.20 o
1 -9 1 836.32 800.09 71.86 o
2 -9 1 678.40 718.02 62.63 o
3 -9 1 993.55 987.55 45.14 o
4 -9 1 7384.47 7137.11 380.02 o
5 -9 1 10009.83 9330.87 453.03 o
6 -9 1 1702.53 1742.91 142.42 o
7 -9 1 3320.02 3475.31 143.63 o
8 -9 1 165.61 138.17 24.91 o
9 -9 1 11514.36 11980.91 862.43 o
10 -9 1 13.49 10.93 22.72 o
11 -9 1 4.08 40.09 25.14 o
-6 -8 1 217.32 166.50 26.02 o
-5 -8 1 1.20 -11.64 20.41 o
-4 -8 1 1692.93 1545.02 150.62 o
-3 -8 1 92.96 76.47 22.87 o
-2 -8 1 1036.02 1156.31 166.78 o
-1 -8 1 3541.50 3512.08 183.34 o
0 -8 1 922.47 945.44 66.17 o
1 -8 1 563.42 567.88 56.37 o
2 -8 1 261.28 267.64 32.25 o
3 -8 1 186.09 211.98 28.39 o
4 -8 1 23190.67 22432.96 1256.74 o
5 -8 1 1453.37 1248.77 25.35 o
6 -8 1 1477.52 1541.21 49.62 o
7 -8 1 274.45 305.26 23.50 o
8 -8 1 318.77 362.56 22.33 o
9 -8 1 1602.26 1524.76 73.25 o
10 -8 1 1420.07 1429.57 111.27 o
11 -8 1 3569.83 3708.44 374.40 o
-7 -7 1 873.59 758.55 83.00 o
-6 -7 1 1470.77 1466.51 157.37 o
-5 -7 1 116.41 143.88 35.61 o
-4 -7 1 3791.67 3851.74 504.17 o
-3 -7 1 3018.41 3156.08 291.24 o
-2 -7 1 275.78 279.02 32.18 o
-1 -7 1 74937.54 77683.85 5711.19 o
0 -7 1 63.55 75.94 27.17 o
1 -7 1 95.27 88.85 29.56 o
2 -7 1 3327.02 3217.17 184.29 o
3 -7 1 925.54 861.37 42.17 o
4 -7 1 499.14 464.68 23.63 o
5 -7 1 133.67 129.44 70.06 o
6 -7 1 1850.91 1894.89 136.15 o
7 -7 1 499.05 569.00 42.84 o
8 -7 1 636.60 636.13 34.61 o
9 -7 1 1121.62 1206.61 110.18 o
10 -7 1 9344.74 9594.91 608.30 o
11 -7 1 2231.04 2251.66 185.76 o
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0 -6 1 15691.63 15799.29 1152.20 o
1 -6 1 12167.47 11537.68 357.05 o
2 -6 1 3252.28 3025.13 94.35 o
3 -6 1 7814.34 7155.53 162.52 o
4 -6 1 209.60 209.29 25.33 o
5 -6 1 90784.37 91701.24 8641.90 o
6 -6 1 740.37 700.29 39.53 o
7 -6 1 6.04 36.91 25.22 o
8 -6 1 46.17 65.10 23.66 o
9 -6 1 2543.94 2522.34 229.29 o
10 -6 1 883.51 842.97 82.26 o
11 -6 1 624.57 576.28 106.53 o
12 -6 1 284.25 247.40 38.17 o
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-6 -5 1 996.79 1010.43 74.08 o
-5 -5 1 3885.50 3865.82 395.67 o
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0 -5 1 49272.17 53551.29 3344.35 o
1 -5 1 2171.80 2058.64 90.32 o
2 -5 1 92.82 93.80 28.02 o
3 -5 1 760.08 670.28 60.30 o
4 -5 1 132.58 115.49 33.16 o
5 -5 1 3368.59 3040.56 186.98 o
6 -5 1 7370.22 6374.07 407.12 o
7 -5 1 14348.21 13300.68 1287.25 o
8 -5 1 816.75 799.90 63.27 o
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10 -5 1 102.95 102.95 21.43 o
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12 -5 1 185.54 153.46 28.77 o
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0 -3 1 373.88 369.17 36.33 o
1 -3 1 342581.34 320589.16 12110.41 o
2 -3 1 4353.74 3670.95 372.76 o
3 -3 1 170.20 117.85 26.14 o
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0 -2 1 827.18 824.47 42.54 o
1 -2 1 4060.53 3416.39 396.75 o
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4 -2 1 1.53 35.41 29.20 o
5 -2 1 1424.76 1254.71 45.82 o
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8 -2 1 2385.47 2549.72 137.82 o
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-5 -1 1 6054.99 5847.73 450.26 o
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-4 0 10 84.61 58.97 26.88 o
-3 0 10 4258.77 4052.92 75.51 o
-2 0 10 637.60 675.64 38.72 o
-6 1 10 60.82 82.84 94.54 o
-5 1 10 330.04 167.42 81.87 o
-4 1 10 721.07 657.20 62.59 o
-3 1 10 5.87 5.28 25.00 o
-2 1 10 2454.01 2358.65 68.74 o