data_1529219
_cell_angle_alpha                103.674
_cell_angle_beta                 99.491
_cell_angle_gamma                101.683
_cell_length_a                   9.1339
_cell_length_b                   9.8527
_cell_length_c                   10.0198
_exptl_crystal_F_000             504.00
_reflns_d_resolution_high        0.7133
_cod_data_source_file            BaHTBA2H2O5.fcf
_cod_data_source_block           a
_shelx_title                     ' b                      R =  New: P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            190.93
_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 1540.74 1592.29 29.19 o
2 0 0 11498.47 11162.27 97.06 o
3 0 0 14335.31 14022.09 116.56 o
4 0 0 2661.75 2852.24 87.97 o
5 0 0 6864.20 6766.91 106.56 o
6 0 0 5036.97 5248.67 104.84 o
7 0 0 761.28 813.29 57.36 o
8 0 0 1987.41 2087.38 110.35 o
9 0 0 53.32 94.54 60.80 o
10 0 0 489.44 496.57 117.03 o
11 0 0 377.48 393.96 121.95 o
-12 1 0 110.28 76.96 78.02 o
-11 1 0 262.41 340.89 104.73 o
-10 1 0 628.65 574.59 133.90 o
-9 1 0 126.16 186.96 73.10 o
-8 1 0 1130.59 1135.67 81.70 o
-7 1 0 1071.29 1168.60 56.24 o
-6 1 0 2106.07 2096.04 97.02 o
-5 1 0 6501.20 6737.82 175.57 o
-4 1 0 89.91 134.69 16.95 o
-3 1 0 3453.24 3409.32 55.32 o
-2 1 0 5255.25 5407.03 57.75 o
-1 1 0 1080.18 1036.26 30.22 o
0 1 0 12130.51 10715.38 161.66 o
1 1 0 1763.02 1909.63 51.10 o
2 1 0 5224.98 5316.89 66.90 o
3 1 0 9601.93 9282.83 258.66 o
4 1 0 642.42 608.67 33.36 o
5 1 0 3195.19 3344.90 80.04 o
6 1 0 228.06 266.79 31.28 o
7 1 0 706.64 882.81 56.32 o
8 1 0 2023.04 2222.13 84.76 o
9 1 0 6.22 35.14 55.88 o
10 1 0 627.41 510.63 126.52 o
11 1 0 310.19 273.41 113.16 o
-12 2 0 315.04 159.20 91.37 o
-11 2 0 194.87 108.24 84.70 o
-10 2 0 581.31 443.16 118.08 o
-9 2 0 217.91 293.67 52.54 o
-8 2 0 940.96 970.90 85.18 o
-7 2 0 373.35 318.92 46.22 o
-6 2 0 985.93 1125.39 47.77 o
-5 2 0 750.03 786.34 37.69 o
-4 2 0 791.45 798.43 44.16 o
-3 2 0 11137.05 11238.39 137.08 o
-2 2 0 185.83 205.22 16.32 o
-1 2 0 4681.33 4308.68 63.94 o
0 2 0 10015.94 9794.28 156.39 o
1 2 0 11425.17 11813.90 99.11 o
2 2 0 7068.44 6663.14 85.37 o
3 2 0 2826.15 2770.26 62.64 o
4 2 0 2171.92 2149.77 61.93 o
5 2 0 4858.37 4907.63 101.04 o
6 2 0 396.29 466.42 59.87 o
7 2 0 2842.00 2874.26 93.03 o
8 2 0 1461.27 1576.73 194.52 o
9 2 0 0.50 -36.55 39.01 o
10 2 0 605.02 726.06 142.68 o
-12 3 0 165.41 235.81 87.86 o
-11 3 0 592.29 635.04 153.58 o
-10 3 0 1805.57 2167.28 203.48 o
-9 3 0 0.12 54.37 28.80 o
-8 3 0 4381.03 4120.74 146.02 o
-7 3 0 2274.39 2172.99 98.80 o
-6 3 0 237.14 248.23 28.22 o
-5 3 0 5206.02 5080.58 89.71 o
-4 3 0 299.35 264.79 24.14 o
-3 3 0 2272.75 2203.67 51.71 o
-2 3 0 3243.31 3253.16 60.49 o
-1 3 0 710.09 679.47 29.11 o
0 3 0 8512.47 7754.57 89.46 o
1 3 0 183.64 197.50 21.70 o
2 3 0 5095.04 5162.24 84.35 o
3 3 0 3419.55 3428.33 75.77 o
4 3 0 12.77 28.83 12.95 o
5 3 0 2431.53 2414.39 75.92 o
6 3 0 404.38 426.70 67.94 o
7 3 0 257.18 291.11 41.37 o
8 3 0 480.81 528.37 74.20 o
-12 4 0 56.91 -66.07 66.07 o
-11 4 0 892.45 799.51 154.98 o
-10 4 0 1692.12 2197.15 212.97 o
-9 4 0 43.49 8.88 65.37 o
-8 4 0 5438.67 5401.36 169.97 o
-7 4 0 1027.48 1179.02 80.94 o
-6 4 0 873.97 770.38 53.42 o
-5 4 0 2402.03 2331.91 65.40 o
-4 4 0 375.22 336.52 30.08 o
-3 4 0 1687.85 1664.30 87.08 o
-2 4 0 2223.14 2201.88 58.29 o
-1 4 0 793.78 773.90 35.76 o
0 4 0 7118.59 6748.78 95.07 o
1 4 0 275.71 261.66 24.99 o
2 4 0 70.40 62.83 28.97 o
3 4 0 2657.40 2742.17 81.25 o
4 4 0 78.38 107.42 23.26 o
5 4 0 2238.79 2346.54 104.71 o
6 4 0 543.17 599.24 54.38 o
7 4 0 314.09 339.83 76.96 o
8 4 0 296.99 153.93 69.93 o
9 4 0 7.17 -16.87 55.17 o
-11 5 0 1183.09 1292.92 198.21 o
-10 5 0 1114.79 1121.48 169.21 o
-9 5 0 80.39 81.86 53.94 o
-8 5 0 3134.55 3098.76 135.82 o
-7 5 0 1082.05 1030.06 90.25 o
-6 5 0 2621.99 2725.78 113.48 o
-5 5 0 5388.82 5537.44 149.99 o
-4 5 0 280.20 265.27 28.57 o
-3 5 0 2398.83 2249.69 66.51 o
-2 5 0 3594.95 3610.27 82.48 o
-1 5 0 1892.23 1845.86 58.22 o
0 5 0 14022.97 13490.68 147.49 o
1 5 0 268.99 258.12 27.79 o
2 5 0 1146.99 1199.27 50.57 o
3 5 0 2678.41 2682.71 77.91 o
4 5 0 111.08 53.26 28.07 o
5 5 0 1524.08 1635.64 92.30 o
6 5 0 442.83 452.22 61.94 o
7 5 0 152.90 23.55 53.77 o
8 5 0 495.96 632.93 117.38 o
9 5 0 1.01 14.76 68.53 o
-11 6 0 441.93 535.23 143.74 o
-10 6 0 566.40 667.92 89.94 o
-9 6 0 7.86 60.81 33.10 o
-8 6 0 1580.58 1601.50 112.42 o
-7 6 0 4.53 4.99 46.56 o
-6 6 0 383.09 326.32 53.44 o
-5 6 0 1366.39 1431.62 61.97 o
-4 6 0 122.03 112.80 23.11 o
-3 6 0 1644.01 1715.80 64.02 o
-2 6 0 1043.86 1060.93 52.04 o
-1 6 0 537.17 513.74 43.56 o
0 6 0 863.71 909.69 82.24 o
1 6 0 1.01 27.31 20.38 o
2 6 0 1318.31 1143.69 79.76 o
3 6 0 1895.94 1976.66 100.63 o
4 6 0 805.70 889.41 176.59 o
5 6 0 742.81 944.00 91.22 o
6 6 0 153.16 134.27 52.01 o
7 6 0 377.84 408.36 101.56 o
8 6 0 610.05 688.45 134.60 o
9 6 0 4.08 48.85 74.85 o
-11 7 0 166.50 76.96 83.64 o
-10 7 0 316.29 214.99 64.64 o
-9 7 0 97.33 62.77 63.43 o
-8 7 0 1338.91 1394.56 123.78 o
-7 7 0 55.27 69.76 37.52 o
-6 7 0 1036.39 1119.23 101.64 o
-5 7 0 1411.15 1563.22 72.51 o
-4 7 0 504.67 537.90 59.28 o
-3 7 0 2922.11 3088.40 92.41 o
-2 7 0 598.06 625.32 68.88 o
-1 7 0 389.44 403.31 57.95 o
0 7 0 2196.50 2426.17 110.31 o
1 7 0 2.98 -1.27 26.71 o
2 7 0 1937.90 1985.89 105.61 o
3 7 0 705.09 703.29 79.84 o
4 7 0 161.91 193.62 59.57 o
5 7 0 1107.11 1187.97 110.46 o
6 7 0 92.11 -28.82 45.33 o
7 7 0 325.66 573.89 128.27 o
8 7 0 260.98 74.15 76.96 o
-11 8 0 653.22 906.69 177.82 o
-10 8 0 1085.92 1052.57 120.04 o
-9 8 0 31.46 47.78 41.35 o
-8 8 0 2820.44 2914.94 152.95 o
-7 8 0 1217.17 1279.40 118.51 o
-6 8 0 10.81 40.19 33.47 o
-5 8 0 4909.77 5045.86 289.58 o
-4 8 0 836.38 1105.06 221.05 o
-3 8 0 877.39 841.93 82.34 o
-2 8 0 1818.12 1748.69 142.86 o
-1 8 0 1.06 -4.87 41.29 o
0 8 0 765.21 749.79 99.46 o
1 8 0 81.81 91.19 39.36 o
2 8 0 97.96 93.33 59.74 o
3 8 0 589.41 440.05 70.45 o
4 8 0 31.40 -27.63 27.63 o
5 8 0 321.44 421.96 73.79 o
6 8 0 26.83 -18.27 49.20 o
7 8 0 59.28 94.18 81.53 o
-11 9 0 182.68 35.14 86.10 o
-10 9 0 847.06 971.85 155.51 o
-9 9 0 1.99 -14.29 45.25 o
-8 9 0 1206.71 1671.15 147.97 o
-7 9 0 281.13 203.48 94.18 o
-6 9 0 271.03 445.26 120.19 o
-5 9 0 606.80 622.03 132.84 o
-4 9 0 109.83 180.82 53.77 o
-3 9 0 245.81 172.72 82.41 o
-2 9 0 747.79 821.87 88.94 o
-1 9 0 281.74 209.47 129.15 o
0 9 0 943.23 969.91 97.52 o
1 9 0 0.48 -20.77 25.65 o
2 9 0 196.02 230.30 113.34 o
3 9 0 219.40 210.66 52.89 o
4 9 0 43.51 -6.00 66.95 o
5 9 0 235.74 238.62 91.02 o
6 9 0 57.35 76.26 73.45 o
-10 10 0 203.51 123.70 111.40 o
-9 10 0 121.04 -25.30 75.56 o
-8 10 0 1191.01 1211.74 209.80 o
-7 10 0 37.39 64.66 84.34 o
-6 10 0 1205.68 1410.65 208.40 o
-5 10 0 2242.28 2451.24 264.63 o
-4 10 0 412.58 388.68 108.24 o
-3 10 0 1392.81 1557.93 115.01 o
-2 10 0 506.60 565.13 88.21 o
-1 10 0 391.43 420.08 89.62 o
0 10 0 1667.13 1913.54 119.50 o
1 10 0 137.17 233.18 78.90 o
2 10 0 481.96 447.00 77.40 o
3 10 0 412.90 517.69 224.74 o
4 10 0 1.64 32.86 150.76 o
-9 11 0 34.85 129.33 100.16 o
-8 11 0 328.60 216.83 113.16 o
-7 11 0 37.60 86.45 91.02 o
-6 11 0 225.17 185.20 102.27 o
-5 11 0 632.73 585.13 148.66 o
-4 11 0 0.95 -40.41 40.41 o
-3 11 0 758.38 676.79 159.55 o
-2 11 0 275.26 240.57 65.35 o
-1 11 0 108.19 139.32 54.95 o
0 11 0 282.66 328.13 68.04 o
1 11 0 3.46 48.16 46.52 o
2 11 0 202.68 157.29 55.78 o
3 11 0 143.57 64.34 102.97 o
-7 12 0 13.84 -55.88 71.69 o
-6 12 0 87.93 12.65 82.94 o
-5 12 0 222.42 389.03 121.24 o
-4 12 0 176.46 218.24 84.70 o
-3 12 0 89.22 2.11 67.12 o
-2 12 0 94.44 157.97 56.88 o
-1 12 0 32.36 108.70 61.68 o
0 12 0 227.97 145.33 56.10 o
1 12 0 5.67 42.76 45.92 o
2 12 0 113.78 215.78 94.54 o
-2 13 0 82.95 -7.03 68.88 o
-1 13 0 7.83 79.78 86.10 o
0 -13 1 250.23 180.99 94.18 o
1 -13 1 11.74 22.78 49.31 o
2 -13 1 550.15 442.80 133.54 o
3 -13 1 204.92 294.85 126.16 o
-2 -12 1 7.08 -28.13 73.62 o
-1 -12 1 249.20 367.39 81.53 o
0 -12 1 232.01 166.54 55.99 o
1 -12 1 75.84 112.18 54.99 o
2 -12 1 527.55 450.01 83.55 o
3 -12 1 194.18 345.46 107.54 o
4 -12 1 552.11 347.21 117.03 o
5 -12 1 364.56 418.91 140.22 o
6 -12 1 33.35 17.22 97.00 o
7 -12 1 511.51 407.31 143.03 o
-3 -11 1 212.76 181.25 64.17 o
-2 -11 1 9.23 0.61 60.45 o
-1 -11 1 636.25 668.03 93.84 o
0 -11 1 143.99 132.51 51.84 o
1 -11 1 438.78 277.53 148.83 o
2 -11 1 1521.23 1677.69 137.34 o
3 -11 1 11.19 47.79 55.53 o
4 -11 1 1265.84 1404.67 209.80 o
5 -11 1 1000.78 1172.38 196.45 o
6 -11 1 0.32 112.81 90.32 o
7 -11 1 1143.93 1080.65 196.10 o
8 -11 1 384.41 506.06 160.60 o
-5 -10 1 124.41 76.61 75.91 o
-4 -10 1 71.30 1.41 66.42 o
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-2 -10 1 84.49 111.98 73.27 o
-1 -10 1 326.16 391.45 68.55 o
0 -10 1 195.42 214.19 52.65 o
1 -10 1 133.71 113.39 43.12 o
2 -10 1 851.49 650.79 83.54 o
3 -10 1 2.70 -19.85 34.26 o
4 -10 1 1677.76 1785.62 219.64 o
5 -10 1 148.36 -2.11 70.29 o
6 -10 1 53.08 74.15 77.67 o
7 -10 1 943.49 905.64 166.93 o
8 -10 1 30.04 -27.06 70.99 o
9 -10 1 707.57 472.68 137.06 o
10 -10 1 480.52 329.56 88.61 o
-6 -9 1 171.27 320.86 105.78 o
-5 -9 1 171.23 117.73 67.47 o
-4 -9 1 101.69 35.84 36.20 o
-3 -9 1 244.10 239.76 51.53 o
-2 -9 1 15.97 47.21 31.17 o
-1 -9 1 736.06 761.55 85.33 o
0 -9 1 563.29 579.31 77.10 o
1 -9 1 364.37 292.27 57.60 o
2 -9 1 1357.54 1503.66 115.97 o
3 -9 1 10.43 52.63 32.76 o
4 -9 1 452.27 547.88 121.24 o
5 -9 1 725.39 929.54 162.01 o
6 -9 1 41.15 13.31 49.02 o
7 -9 1 1366.20 1390.86 131.79 o
8 -9 1 98.60 22.79 42.89 o
9 -9 1 621.47 622.98 96.38 o
10 -9 1 484.03 536.58 93.51 o
11 -9 1 7.40 -11.60 75.21 o
-7 -8 1 32.22 105.43 63.96 o
-6 -8 1 823.38 810.05 144.09 o
-5 -8 1 336.66 372.17 104.38 o
-4 -8 1 446.64 585.17 77.04 o
-3 -8 1 1638.96 1749.52 106.85 o
-2 -8 1 88.28 80.58 40.24 o
-1 -8 1 248.78 249.05 51.84 o
0 -8 1 1765.36 1791.14 101.22 o
1 -8 1 9.58 19.75 21.52 o
2 -8 1 1483.53 1709.47 100.65 o
3 -8 1 698.23 750.44 77.26 o
4 -8 1 487.77 442.49 92.04 o
5 -8 1 31.46 57.25 36.60 o
6 -8 1 137.42 152.28 47.33 o
7 -8 1 533.71 464.93 71.13 o
8 -8 1 223.63 177.63 53.66 o
9 -8 1 64.59 63.08 46.04 o
10 -8 1 304.35 218.45 68.08 o
11 -8 1 24.48 -36.29 48.66 o
-8 -7 1 239.90 106.48 87.16 o
-7 -7 1 0.53 67.83 55.88 o
-6 -7 1 819.67 1086.63 154.28 o
-5 -7 1 215.62 136.00 63.26 o
-4 -7 1 688.13 609.25 75.64 o
-3 -7 1 1380.53 1368.77 105.61 o
-2 -7 1 21.70 48.02 30.99 o
-1 -7 1 1959.22 2181.77 103.55 o
0 -7 1 311.78 335.51 49.28 o
1 -7 1 883.93 949.03 54.96 o
2 -7 1 2155.04 2281.20 80.23 o
3 -7 1 414.41 435.19 45.78 o
4 -7 1 2898.22 2802.96 88.18 o
5 -7 1 2921.71 2966.22 183.80 o
6 -7 1 752.63 722.37 83.42 o
7 -7 1 2854.35 2824.76 135.57 o
8 -7 1 316.98 277.20 58.16 o
9 -7 1 380.64 334.41 74.50 o
10 -7 1 1084.90 1099.58 122.09 o
11 -7 1 54.40 -13.79 43.23 o
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0 -6 1 1947.63 1976.79 68.28 o
1 -6 1 3412.55 3459.63 89.88 o
2 -6 1 7596.61 7322.09 127.23 o
3 -6 1 671.89 724.46 49.76 o
4 -6 1 6176.56 6241.58 117.06 o
5 -6 1 6437.56 6545.42 175.83 o
6 -6 1 1228.99 1177.81 98.97 o
7 -6 1 5964.05 5774.67 183.58 o
8 -6 1 1252.04 1269.08 111.53 o
9 -6 1 224.19 203.53 50.95 o
10 -6 1 1357.61 1247.51 124.28 o
11 -6 1 102.21 165.17 86.80 o
-10 -5 1 16.51 11.95 61.50 o
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-8 -5 1 552.34 517.66 110.35 o
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-6 -5 1 809.60 945.70 126.16 o
-5 -5 1 545.78 682.92 56.73 o
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0 -5 1 2561.27 2549.12 79.98 o
1 -5 1 138.56 153.75 23.09 o
2 -5 1 2998.93 2899.36 72.45 o
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5 -5 1 1023.75 1117.41 76.05 o
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0 -3 1 1047.43 995.06 35.73 o
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10 -3 1 1023.29 1095.69 215.78 o
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3 -2 1 688.30 701.42 23.42 o
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5 -2 1 2257.70 2093.09 60.89 o
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2 -1 1 12411.74 12253.02 175.36 o
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-5 -1 13 39.38 59.74 62.91 o
-4 -1 13 1136.39 1111.23 171.50 o
-3 -1 13 191.60 115.62 80.13 o
-5 0 13 583.67 415.39 122.65 o
-4 0 13 753.93 919.70 158.50 o
-3 0 13 21.23 36.55 75.21 o
-4 1 13 552.33 412.93 120.54 o
-3 1 13 0.17 13.71 75.91 o
-2 1 13 501.13 315.59 111.76 o
-2 -3 14 946.03 1257.07 242.14 o