data_2241032 _cell_angle_alpha 90.000 _cell_angle_beta 100.485 _cell_angle_gamma 90.000 _cell_length_a 16.9830 _cell_length_b 6.1095 _cell_length_c 10.1508 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8558 _cod_data_source_file hb7472IIIsup4.hkl _cod_data_source_block III _shelx_title ' tba3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.98 _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 4.04 -3.61 3.61 o 3 0 0 21203.62 18943.15 994.72 o 5 0 0 3609.84 5605.56 304.18 o 6 0 0 1207.83 1297.69 78.01 o 7 0 0 2669.26 2989.11 167.86 o 8 0 0 966.25 1172.33 73.59 o 9 0 0 7431.00 8588.24 969.35 o 10 0 0 25851.91 25711.44 1823.94 o 11 0 0 28957.41 29062.09 1520.15 o 12 0 0 268.82 269.59 17.84 o 13 0 0 230.09 245.61 17.09 o 14 0 0 222.73 243.32 25.16 o 15 0 0 62.68 87.34 13.71 o 16 0 0 1677.99 1793.83 69.56 o 17 0 0 3306.54 3751.80 142.10 o 18 0 0 6041.41 6741.01 290.59 o 19 0 0 4174.48 4070.54 196.43 o 1 1 0 2052.13 1296.50 71.18 o 2 1 0 2791.18 3634.65 121.62 o 3 1 0 2680.22 3141.37 97.38 o 4 1 0 80.21 83.88 4.70 o 5 1 0 889.64 1063.18 92.75 o 6 1 0 12655.27 12732.52 797.64 o 7 1 0 9796.78 10633.14 462.54 o 8 1 0 4851.28 5464.38 211.29 o 9 1 0 144.10 158.12 7.63 o 10 1 0 8170.79 8381.52 279.73 o 11 1 0 9258.54 9379.33 284.69 o 12 1 0 2658.37 2826.79 75.82 o 13 1 0 125.46 136.56 6.43 o 14 1 0 4394.13 4794.95 147.63 o 15 1 0 961.11 1079.32 32.77 o 16 1 0 222.02 266.65 10.79 o 17 1 0 4568.52 5129.42 144.94 o 18 1 0 1376.23 1534.63 48.42 o 19 1 0 456.62 446.09 17.02 o 2 2 0 1207.24 1573.11 118.37 o 3 2 0 2235.20 1543.89 90.58 o 4 2 0 4082.68 4175.90 159.83 o 5 2 0 2681.57 3026.56 131.06 o 6 2 0 7.54 32.58 8.96 o 7 2 0 934.38 953.65 32.02 o 8 2 0 7259.97 6976.67 185.17 o 9 2 0 6363.92 6660.08 176.82 o 10 2 0 6329.19 6715.20 205.48 o 11 2 0 1927.88 2062.28 60.44 o 12 2 0 689.36 781.06 24.77 o 13 2 0 255.10 286.15 11.14 o 14 2 0 207.88 213.39 8.96 o 15 2 0 563.89 633.70 22.15 o 16 2 0 761.97 873.22 26.96 o 17 2 0 857.30 947.08 31.13 o 18 2 0 2110.04 2213.17 75.53 o 4 3 0 182.14 208.04 9.73 o 5 3 0 3533.11 3807.39 108.38 o 6 3 0 3771.17 3386.27 90.84 o 7 3 0 19601.33 19803.16 600.23 o 8 3 0 8665.56 9029.45 275.66 o 9 3 0 49.40 74.56 7.51 o 10 3 0 7944.08 8211.23 331.92 o 11 3 0 13267.50 13604.83 507.14 o 12 3 0 5380.75 4176.94 317.58 o 13 3 0 5.90 15.52 4.51 o 14 3 0 1245.80 1460.66 52.09 o 15 3 0 32.87 65.45 6.55 o 16 3 0 1918.48 2103.96 72.49 o 17 3 0 3224.09 3228.12 108.65 o 0 4 0 11860.60 12278.07 531.30 o 1 4 0 10546.36 11201.48 343.41 o 2 4 0 1985.19 2224.42 70.06 o 3 4 0 12481.44 12727.25 334.31 o 4 4 0 18031.71 18009.72 505.89 o 5 4 0 796.37 853.85 25.20 o 6 4 0 2236.62 2354.58 68.27 o 7 4 0 11103.81 12283.95 410.45 o 8 4 0 5258.97 5957.34 202.06 o 9 4 0 46.78 70.64 8.42 o 10 4 0 1672.60 1782.16 101.31 o 11 4 0 347.03 360.65 18.92 o 12 4 0 282.45 327.13 17.38 o 13 4 0 66.53 102.01 8.42 o 14 4 0 0.21 29.86 4.67 o 15 4 0 2.73 15.64 3.85 o 16 4 0 8.28 29.66 6.63 o 1 5 0 985.24 1028.57 36.64 o 2 5 0 11359.97 12579.20 385.42 o 3 5 0 7290.80 7491.09 301.95 o 4 5 0 5258.51 5643.97 191.89 o 5 5 0 177.00 224.78 11.95 o 6 5 0 79.14 123.62 8.17 o 7 5 0 1.79 19.32 6.59 o 8 5 0 177.26 220.44 12.49 o 9 5 0 861.86 920.66 35.65 o 10 5 0 547.14 642.70 29.42 o 11 5 0 499.22 559.22 25.92 o 12 5 0 142.21 163.18 10.77 o 13 5 0 4367.33 4113.99 179.05 o 0 6 0 2786.87 2966.09 160.00 o 1 6 0 286.45 401.30 22.33 o 2 6 0 565.59 634.20 28.86 o 3 6 0 504.19 562.52 26.15 o 4 6 0 412.48 423.75 24.63 o 5 6 0 606.08 641.71 34.10 o 6 6 0 1774.40 1915.17 106.16 o 7 6 0 249.89 258.13 19.90 o 8 6 0 2133.49 1978.40 109.73 o 9 6 0 6434.61 5782.00 307.76 o 1 7 0 590.40 758.97 53.67 o 2 7 0 160.89 176.84 19.49 o -19 1 1 2952.93 3070.16 103.55 o -18 1 1 415.44 481.32 16.37 o -17 1 1 85.11 90.95 6.57 o -16 1 1 1017.79 1124.55 36.73 o -15 1 1 1175.35 1297.26 39.00 o -14 1 1 11230.03 11405.72 299.49 o -13 1 1 15419.55 16368.42 430.12 o -12 1 1 11545.84 12420.31 349.70 o -11 1 1 215.29 262.51 11.61 o -10 1 1 11365.64 11130.29 338.23 o -9 1 1 11435.40 10617.52 300.16 o -8 1 1 4556.79 3903.78 234.94 o -7 1 1 2467.80 2250.36 106.46 o -6 1 1 4563.96 4511.53 307.33 o -5 1 1 8334.55 9354.35 325.73 o -4 1 1 6965.47 8429.59 257.08 o -3 1 1 4042.68 4891.04 149.67 o -2 1 1 426.03 558.65 17.87 o -1 1 1 1779.63 2153.31 80.66 o 0 1 1 6052.67 6507.22 242.51 o 1 1 1 4646.16 5006.77 245.54 o 2 1 1 31.34 67.19 3.81 o 3 1 1 18.95 70.56 5.86 o 4 1 1 41003.82 41574.38 1779.25 o 6 1 1 18516.96 17006.58 732.01 o 7 1 1 17.85 61.34 14.38 o 8 1 1 11616.81 11333.80 598.65 o 9 1 1 15614.67 14619.97 484.83 o 10 1 1 6103.53 6082.89 185.54 o 11 1 1 143.27 165.13 8.11 o 12 1 1 116.46 156.03 6.70 o 13 1 1 46.24 64.91 5.15 o 14 1 1 2650.59 2958.39 91.78 o 15 1 1 12401.95 13515.53 425.21 o 16 1 1 3901.36 4313.30 122.57 o 17 1 1 569.61 597.49 20.37 o 18 1 1 884.28 935.31 30.25 o -18 2 1 660.67 614.87 22.91 o -17 2 1 1530.98 1600.82 43.95 o -16 2 1 485.86 553.76 17.05 o -15 2 1 108.37 129.59 6.19 o -14 2 1 811.87 862.51 25.38 o -13 2 1 9530.59 10585.14 279.36 o -12 2 1 9755.41 10773.68 284.47 o -11 2 1 1788.58 2013.12 63.93 o -10 2 1 1476.20 1541.72 52.99 o -9 2 1 7980.53 7361.02 224.53 o -8 2 1 1079.77 1073.21 30.98 o -7 2 1 10835.91 9813.09 471.69 o -6 2 1 28224.33 24321.31 1132.64 o -5 2 1 12540.63 13158.96 692.31 o -4 2 1 914.61 952.49 76.84 o -3 2 1 39237.86 37556.03 2429.14 o -1 2 1 29039.67 35365.52 4800.56 o 0 2 1 119.86 248.46 18.21 o 1 2 1 18290.83 21827.49 3126.39 o 2 2 1 11307.16 8125.44 434.04 o 3 2 1 207.58 279.34 17.86 o 4 2 1 3809.24 3271.69 202.10 o 5 2 1 6098.07 5404.81 290.81 o 6 2 1 224.48 222.05 14.26 o 7 2 1 4866.03 4783.85 173.59 o 8 2 1 6137.32 5973.72 158.75 o 9 2 1 4942.08 5057.35 143.81 o 10 2 1 1988.16 2153.85 62.90 o 11 2 1 506.39 563.89 19.97 o 12 2 1 500.60 582.37 25.42 o 13 2 1 578.35 709.27 24.49 o 14 2 1 749.23 852.57 31.69 o 15 2 1 3608.73 4051.34 124.84 o 16 2 1 5781.75 6338.22 193.74 o 17 2 1 4592.11 4857.77 148.71 o 18 2 1 76.86 78.02 10.10 o -17 3 1 5457.45 5327.76 178.50 o -16 3 1 3565.40 3719.75 126.21 o -15 3 1 1415.50 1527.97 45.62 o -14 3 1 657.72 747.65 24.21 o -13 3 1 410.92 467.18 16.56 o -12 3 1 3583.12 3638.54 124.46 o -11 3 1 636.33 621.96 21.05 o -10 3 1 504.89 573.17 19.73 o -9 3 1 2015.76 2103.93 62.19 o -8 3 1 159.88 172.68 10.09 o -7 3 1 386.54 430.14 15.52 o -6 3 1 2941.33 3157.18 84.97 o -5 3 1 2135.99 2082.43 53.98 o -4 3 1 7895.27 7337.91 247.32 o -3 3 1 7867.99 8842.80 578.15 o -2 3 1 246.04 331.22 34.94 o -1 3 1 2914.26 4928.31 384.71 o 0 3 1 2929.84 3646.43 275.72 o 1 3 1 9621.01 10177.81 760.76 o 2 3 1 6122.04 4922.54 373.88 o 3 3 1 1301.91 1488.15 80.38 o 4 3 1 2500.03 2549.53 96.89 o 5 3 1 3833.26 3855.31 118.35 o 6 3 1 19.82 66.50 5.12 o 7 3 1 3569.13 3695.99 114.66 o 8 3 1 3144.03 3179.79 99.25 o 9 3 1 3373.40 3724.70 107.05 o 10 3 1 3.32 36.69 5.65 o 11 3 1 3055.09 3222.18 123.32 o 12 3 1 10714.26 10926.60 478.35 o 13 3 1 6702.06 7344.26 275.08 o 14 3 1 377.52 443.36 16.58 o 15 3 1 963.55 1044.48 34.17 o 16 3 1 808.96 844.98 27.84 o 17 3 1 35.27 51.61 7.28 o -16 4 1 1194.47 1082.59 60.22 o -15 4 1 450.22 502.93 22.24 o -14 4 1 0.48 10.40 4.55 o -13 4 1 1574.61 1827.07 72.43 o -12 4 1 4937.94 5153.86 177.67 o -11 4 1 6303.54 5834.21 255.44 o -10 4 1 5487.54 5315.30 181.14 o -9 4 1 1027.53 1075.48 37.15 o -8 4 1 175.32 207.56 10.27 o -7 4 1 27.57 50.52 6.98 o -6 4 1 270.96 344.56 12.18 o -5 4 1 36.06 71.55 5.28 o -4 4 1 2049.15 2254.02 61.87 o -3 4 1 9548.29 10127.90 285.60 o -2 4 1 6048.43 6360.63 182.02 o -1 4 1 2713.57 2953.73 86.99 o 0 4 1 1053.44 1144.83 35.65 o 1 4 1 392.82 431.05 17.61 o 2 4 1 1979.46 2188.30 76.85 o 3 4 1 2902.62 3198.64 110.13 o 4 4 1 285.58 332.29 12.37 o 5 4 1 860.38 957.55 30.06 o 6 4 1 7850.70 8496.12 259.44 o 7 4 1 11425.00 11966.05 399.74 o 8 4 1 9218.46 9625.28 321.43 o 9 4 1 1390.27 1445.56 68.60 o 10 4 1 252.86 269.36 20.15 o 11 4 1 85.31 105.94 12.21 o 12 4 1 81.07 106.54 8.81 o 13 4 1 1327.52 1549.40 61.52 o 14 4 1 46.01 66.68 6.36 o 15 4 1 740.80 741.12 42.74 o -14 5 1 1527.87 1393.76 108.99 o -13 5 1 4561.47 4379.04 190.72 o -12 5 1 1005.35 1087.33 50.98 o -11 5 1 648.91 661.60 33.88 o -10 5 1 1743.50 1900.34 87.09 o -9 5 1 1531.13 1669.05 77.79 o -8 5 1 381.44 399.61 17.93 o -7 5 1 1211.33 1303.71 55.20 o -6 5 1 804.15 835.38 29.71 o -5 5 1 238.68 283.08 12.28 o -4 5 1 3170.33 3163.47 99.46 o -3 5 1 719.16 705.80 25.05 o -2 5 1 201.65 222.06 11.75 o -1 5 1 6227.93 6458.62 218.50 o 0 5 1 179.38 199.26 13.78 o 1 5 1 2540.40 2967.06 105.83 o 2 5 1 956.54 1084.91 53.81 o 3 5 1 110.31 148.08 15.72 o 4 5 1 281.03 327.42 17.67 o 5 5 1 6756.80 6774.10 295.77 o 6 5 1 4080.38 4262.42 165.75 o 7 5 1 84.79 98.67 10.73 o 8 5 1 4778.58 4909.42 166.94 o 9 5 1 6425.48 6341.56 279.10 o 10 5 1 1244.06 1351.16 55.18 o 11 5 1 2476.96 2744.31 105.81 o 12 5 1 3305.51 3435.66 130.54 o 13 5 1 354.45 388.65 25.46 o -10 6 1 6083.37 5574.30 419.35 o -9 6 1 10712.00 8277.37 620.73 o -8 6 1 2329.18 2141.52 167.45 o -7 6 1 765.75 827.88 70.73 o -6 6 1 6899.87 6733.30 293.47 o -5 6 1 6896.13 7032.99 308.15 o -4 6 1 1348.69 1360.39 67.75 o -3 6 1 1390.79 1475.28 65.95 o -2 6 1 2210.48 2367.76 98.76 o -1 6 1 231.69 296.95 20.04 o 0 6 1 1094.67 1209.21 69.60 o 1 6 1 11627.38 12481.08 473.83 o 2 6 1 11504.32 12026.19 450.98 o 3 6 1 128.04 134.25 9.61 o 4 6 1 1401.92 1500.03 71.13 o 5 6 1 4410.04 4172.61 183.83 o 6 6 1 5396.96 5314.51 283.51 o 7 6 1 1444.13 1374.42 63.47 o 8 6 1 386.73 346.05 19.44 o 9 6 1 82.08 85.61 12.31 o -3 7 1 3317.01 2960.02 224.47 o -2 7 1 16.22 57.20 20.57 o -1 7 1 2137.32 2306.87 121.28 o 0 7 1 5718.22 6380.58 283.14 o 1 7 1 2893.57 3545.92 389.04 o 2 7 1 590.94 933.26 117.65 o -19 0 2 2773.59 2877.79 125.84 o -18 0 2 2436.11 2788.73 122.51 o -17 0 2 1253.02 1438.59 65.55 o -16 0 2 3140.32 3376.91 211.88 o -14 0 2 14307.70 15058.24 793.12 o -13 0 2 3477.72 3959.89 212.06 o -12 0 2 734.42 704.57 40.53 o -11 0 2 3642.68 3177.74 178.88 o -10 0 2 460.85 413.81 18.24 o -9 0 2 2665.94 1960.11 78.88 o -6 0 2 4222.57 3977.08 218.41 o -4 0 2 91190.05 64809.41 8507.97 o -3 0 2 36732.95 44750.91 2348.23 o -2 0 2 2822.84 2253.59 117.77 o -1 0 2 3219.13 3122.82 193.02 o 0 0 2 1036.12 1010.54 127.39 o 1 0 2 1264.24 1439.39 161.68 o 2 0 2 1787.39 2298.83 98.03 o 3 0 2 57290.07 61053.54 2255.83 o 5 0 2 15493.80 10637.59 799.73 o 7 0 2 4148.59 2516.84 202.82 o 8 0 2 5342.34 4963.68 387.60 o 9 0 2 7198.17 7342.98 910.89 o 10 0 2 8853.99 8691.71 553.60 o 11 0 2 519.97 531.00 31.38 o 12 0 2 2551.55 2703.83 136.43 o 13 0 2 10006.76 10061.22 431.58 o 14 0 2 8057.80 9040.06 388.52 o 15 0 2 7585.33 8102.59 348.66 o 16 0 2 148.98 202.99 10.83 o 17 0 2 362.79 352.71 18.04 o 18 0 2 372.11 398.62 25.62 o -19 1 2 2753.68 2836.86 87.51 o -18 1 2 659.15 712.30 22.16 o -17 1 2 29.47 42.39 5.54 o -16 1 2 3345.90 3124.68 146.60 o -15 1 2 2398.77 2526.54 79.26 o -14 1 2 4711.19 5023.53 155.68 o -13 1 2 24.77 29.48 3.32 o -12 1 2 321.08 389.81 13.66 o -11 1 2 6062.58 6266.19 165.93 o -10 1 2 442.35 372.73 12.81 o -9 1 2 1126.31 945.47 37.37 o -8 1 2 680.34 567.47 44.32 o -7 1 2 1364.82 1152.32 54.67 o -6 1 2 225.38 232.91 14.79 o -5 1 2 282.79 314.42 13.01 o -4 1 2 4912.75 5600.97 140.70 o -3 1 2 300.56 360.90 11.07 o -2 1 2 1245.46 1581.20 45.66 o -1 1 2 8213.21 10156.26 283.84 o 0 1 2 343.31 422.57 14.13 o 1 1 2 508.48 777.35 22.16 o 2 1 2 39876.09 40312.46 1726.19 o 3 1 2 25218.63 24449.05 904.12 o 4 1 2 5599.37 5267.28 229.17 o 5 1 2 119.29 98.65 9.30 o 7 1 2 11784.64 8440.04 372.05 o 8 1 2 1037.89 1011.32 37.63 o 9 1 2 2989.86 2914.46 89.92 o 10 1 2 3697.57 3675.93 113.05 o 11 1 2 487.79 514.01 16.71 o 12 1 2 1042.28 1183.70 41.70 o 13 1 2 6088.32 6755.23 252.26 o 14 1 2 2857.61 3100.75 104.21 o 15 1 2 411.15 441.61 14.61 o 16 1 2 379.45 436.10 17.03 o 17 1 2 1044.03 1042.71 36.86 o 18 1 2 793.16 766.58 35.42 o -19 2 2 521.79 502.36 41.86 o -18 2 2 523.59 509.35 17.81 o -17 2 2 795.11 853.28 26.30 o -16 2 2 72.91 105.21 5.68 o -15 2 2 348.98 393.70 13.27 o -14 2 2 1486.85 1643.44 45.89 o -13 2 2 12758.43 13950.50 366.35 o -12 2 2 1123.90 1235.21 35.43 o -11 2 2 788.05 854.23 25.43 o -10 2 2 262.27 257.94 9.81 o -9 2 2 1921.85 1891.50 55.80 o -8 2 2 666.27 567.07 30.09 o -7 2 2 7.09 28.01 5.92 o -6 2 2 2207.67 2090.42 105.22 o -5 2 2 3302.46 3764.75 144.28 o -4 2 2 4781.49 5404.06 288.36 o -3 2 2 4773.25 5858.74 310.31 o -2 2 2 11424.99 13938.65 517.24 o -1 2 2 215.29 312.54 14.36 o 0 2 2 5171.25 7409.70 326.45 o 1 2 2 1772.95 2210.96 207.15 o 2 2 2 1519.97 1698.56 75.25 o 3 2 2 2190.77 1968.62 115.54 o 4 2 2 2648.01 2192.28 164.20 o 5 2 2 10226.95 4885.31 754.98 o 6 2 2 3125.69 2827.14 95.99 o 7 2 2 7826.83 7391.73 246.93 o 8 2 2 37.42 36.17 4.48 o 9 2 2 265.61 263.04 11.07 o 10 2 2 494.96 579.94 20.60 o 11 2 2 985.33 1030.95 31.52 o 12 2 2 6.49 17.32 3.66 o 13 2 2 878.80 960.15 29.21 o 14 2 2 2405.85 2732.05 85.11 o 15 2 2 1129.96 1264.08 50.16 o 16 2 2 1663.90 1780.95 68.84 o 17 2 2 998.01 1007.09 39.52 o -17 3 2 1602.98 1538.77 48.57 o -16 3 2 3777.65 3973.99 113.76 o -15 3 2 14680.89 15651.72 440.43 o -14 3 2 415.63 461.53 19.20 o -13 3 2 14.81 32.82 4.72 o -12 3 2 1061.22 1159.31 45.84 o -11 3 2 2127.65 2105.72 68.05 o -10 3 2 701.57 745.11 24.75 o -9 3 2 658.36 670.96 27.28 o -8 3 2 4207.83 4325.68 134.02 o -7 3 2 7778.30 8375.70 256.21 o -6 3 2 8938.90 9053.70 239.34 o -5 3 2 597.05 620.38 18.60 o -4 3 2 204.85 181.34 8.66 o -3 3 2 8671.36 9525.53 345.17 o -2 3 2 505.68 672.49 24.01 o -1 3 2 1459.45 1650.12 73.03 o 0 3 2 1427.55 1538.14 75.65 o 1 3 2 2269.57 2360.98 83.22 o 2 3 2 24256.36 22240.00 621.83 o 3 3 2 37654.59 34417.31 1426.57 o 4 3 2 13662.53 12147.00 496.69 o 5 3 2 17.90 43.13 5.63 o 6 3 2 14730.04 14914.61 451.62 o 7 3 2 10843.98 10731.05 325.90 o 8 3 2 696.86 753.97 28.81 o 9 3 2 414.71 433.27 16.87 o 10 3 2 2021.29 2129.49 68.06 o 11 3 2 204.01 276.66 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