# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'LAPTMO6 POM' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1122.67 _exptl_crystal_F_000 3184.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 21.1465 _cell_length_b 10.6640 _cell_length_c 15.9485 _cell_angle_alpha 90.000 _cell_angle_beta 109.620 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 255790.72 266636.81 1096.12 o 4 0 0 240864.33 233999.38 1281.40 o 6 0 0 144990.11 142728.73 1196.69 o 8 0 0 6401.47 4942.90 354.16 o 10 0 0 113956.54 111365.38 1358.54 o 12 0 0 80357.22 79327.15 1276.55 o 14 0 0 245025.03 239255.17 2414.63 o 16 0 0 23697.66 24246.14 870.54 o 18 0 0 22053.48 25171.78 953.34 o 20 0 0 428567.50 438315.22 4112.95 o 22 0 0 54061.06 49320.47 1491.17 o 24 0 0 22133.94 24029.59 1137.26 o 1 1 0 14158.58 13994.52 266.61 o 3 1 0 1003.78 1016.85 199.36 o 5 1 0 6340.92 6312.35 303.73 o 7 1 0 240535.61 245374.61 1670.06 o 9 1 0 147563.33 141718.44 1421.86 o 11 1 0 105528.23 100023.23 1323.05 o 13 1 0 136462.63 132018.61 1674.32 o 15 1 0 1785.87 1671.79 342.37 o 17 1 0 1138.98 1270.20 330.90 o 19 1 0 370.34 281.29 383.32 o 21 1 0 5854.42 5578.47 576.16 o 23 1 0 1292.89 1463.76 455.82 o 25 1 0 599.44 534.94 431.00 o 0 2 0 79244.38 65754.55 2859.88 o 2 2 0 39452.80 39968.04 593.14 o 4 2 0 675.86 1409.53 267.03 o 6 2 0 601989.75 618375.56 2838.27 o 8 2 0 414478.31 429689.22 2478.07 o 10 2 0 22964.84 21853.13 623.61 o 12 2 0 87816.87 81720.45 1259.77 o 14 2 0 406352.66 391561.53 3032.21 o 16 2 0 1299.89 1401.82 349.02 o 18 2 0 4106.29 4199.69 464.51 o 20 2 0 35401.14 32917.73 1125.24 o 22 2 0 436.48 466.28 400.48 o 24 2 0 303.21 657.93 450.06 o 1 3 0 213307.69 220233.94 1587.79 o 3 3 0 63975.96 67589.76 922.59 o 5 3 0 81968.43 66693.88 978.90 o 7 3 0 4159.53 3299.42 343.49 o 9 3 0 15535.26 15730.67 581.91 o 11 3 0 31770.54 31557.08 815.41 o 13 3 0 15555.95 14541.39 643.69 o 15 3 0 158129.19 149001.78 1407.65 o 17 3 0 11696.56 10567.51 625.16 o 19 3 0 54264.93 54170.47 1382.55 o 21 3 0 14920.86 13126.42 793.20 o 23 3 0 4444.54 5182.87 601.84 o 25 3 0 40956.46 37822.21 1451.10 o 0 4 0 315301.69 316474.25 2246.72 o 2 4 0 2838.56 1161.02 346.30 o 4 4 0 464.64 448.18 302.29 o 6 4 0 83227.82 84014.95 1220.17 o 8 4 0 66643.14 67861.84 1155.17 o 10 4 0 35570.73 35589.02 905.74 o 12 4 0 31641.95 32476.32 915.49 o 14 4 0 32095.16 32068.20 971.65 o 16 4 0 1043.27 1082.32 375.71 o 18 4 0 23639.56 20944.80 927.55 o 20 4 0 112985.02 104934.59 2023.32 o 22 4 0 38193.27 37028.31 1307.72 o 24 4 0 1022.40 836.28 488.23 o 1 5 0 49411.33 48161.59 975.09 o 3 5 0 3318.64 3872.16 425.47 o 5 5 0 100667.48 97364.18 1389.78 o 7 5 0 27305.28 26307.12 801.74 o 9 5 0 80938.51 77694.96 1371.02 o 11 5 0 81363.31 80691.41 1462.20 o 13 5 0 61891.13 65134.52 1394.29 o 15 5 0 57619.60 56283.39 1348.09 o 17 5 0 238.27 1023.13 382.36 o 19 5 0 20341.01 17647.59 916.71 o 21 5 0 18342.58 18486.53 981.42 o 23 5 0 2482.51 1255.01 527.37 o 0 6 0 22217.25 23149.40 763.07 o 2 6 0 38691.91 41021.45 998.42 o 4 6 0 131946.39 134430.92 1768.83 o 6 6 0 44400.36 43509.18 1058.96 o 8 6 0 23601.85 25838.61 866.99 o 10 6 0 17223.09 17058.27 773.64 o 12 6 0 6390.84 6729.90 590.56 o 14 6 0 34907.66 34002.20 1105.45 o 16 6 0 34666.86 35943.89 1203.67 o 18 6 0 25595.66 22496.45 1037.42 o 20 6 0 10776.11 11891.25 798.67 o 22 6 0 16011.67 14709.49 943.98 o 1 7 0 29707.18 30391.62 938.47 o 3 7 0 1944.47 1794.88 441.57 o 5 7 0 60724.15 61138.34 1326.07 o 7 7 0 3359.09 3293.55 463.56 o 9 7 0 51315.79 47554.33 1241.62 o 11 7 0 28311.16 26768.57 1010.33 o 13 7 0 11410.59 12011.95 751.10 o 15 7 0 10129.39 9654.05 759.58 o 17 7 0 8549.45 9589.54 773.77 o 19 7 0 10359.39 9911.92 832.04 o 21 7 0 8371.43 7702.71 765.12 o 0 8 0 643.37 634.12 420.52 o 2 8 0 17218.21 18553.85 833.81 o 4 8 0 92150.34 88177.63 1682.24 o 6 8 0 29716.96 30388.72 1041.19 o 8 8 0 31985.87 32439.12 1112.03 o 10 8 0 77783.78 77887.82 1697.62 o 12 8 0 34352.19 33607.96 1178.84 o 14 8 0 12988.65 11741.33 794.08 o 16 8 0 31274.42 31463.98 1226.03 o 18 8 0 7505.50 6543.36 733.61 o 20 8 0 944.05 1660.15 511.11 o 1 9 0 13094.84 12623.70 741.73 o 3 9 0 575.11 874.41 440.54 o 5 9 0 20830.61 19885.17 939.91 o 7 9 0 5887.93 6922.94 671.59 o 9 9 0 345.05 -312.76 496.79 o 11 9 0 2474.62 2463.37 535.02 o 13 9 0 8359.70 8925.41 783.30 o 15 9 0 18921.00 17718.11 968.11 o 17 9 0 61.25 -286.05 449.10 o 19 9 0 6860.34 6442.74 748.82 o 0 10 0 106924.43 110506.32 2151.23 o 2 10 0 74251.13 76164.02 1761.95 o 4 10 0 20282.95 20861.64 981.77 o 6 10 0 465.46 -228.85 462.47 o 8 10 0 1323.25 1461.87 504.45 o 10 10 0 8083.70 10031.00 829.08 o 12 10 0 3521.00 3469.70 609.44 o 14 10 0 8018.22 7467.08 796.60 o 16 10 0 13406.54 14744.30 1007.77 o 1 11 0 2467.14 2923.03 560.76 o 3 11 0 3702.29 3196.07 592.29 o 5 11 0 4622.30 4747.18 644.79 o 7 11 0 11442.94 10333.87 890.34 o 9 11 0 13232.45 14474.99 937.20 o 11 11 0 10607.81 9799.44 899.79 o 13 11 0 32811.03 32723.83 1394.11 o 15 11 0 1221.98 -153.53 580.73 o 0 12 0 6575.31 5520.44 709.73 o 2 12 0 1546.12 1991.13 534.02 o 4 12 0 16184.36 13993.77 1067.19 o 6 12 0 56291.13 56525.01 1789.77 o 8 12 0 25921.60 25092.15 1220.65 o 10 12 0 12658.17 11039.10 982.91 o 12 12 0 18675.78 18187.37 1228.59 o 1 13 0 12706.01 11431.42 1010.59 o 3 13 0 2630.00 2772.31 623.70 o 5 13 0 21048.26 19341.97 1170.56 o 7 13 0 13020.58 14249.37 1115.56 o -25 1 1 2912.35 2567.32 540.74 o -23 1 1 69150.73 70081.13 1821.15 o -21 1 1 79226.09 76780.59 1782.87 o -19 1 1 8639.22 8868.98 690.82 o -17 1 1 4554.29 5639.40 520.82 o -15 1 1 129368.39 133105.42 1884.10 o -13 1 1 5296.37 5268.44 444.60 o -11 1 1 12174.48 12121.56 527.19 o -9 1 1 651498.56 702683.19 3465.85 o -7 1 1 222323.77 238336.94 1727.35 o -5 1 1 75782.25 79219.96 862.53 o 1 1 1 66102.70 58975.93 587.87 o 3 1 1 4614.50 5385.37 295.10 o 5 1 1 482320.25 483528.97 2226.56 o 7 1 1 86611.31 90156.07 1030.54 o 9 1 1 688.67 1336.00 258.43 o 11 1 1 290093.88 286240.97 2318.95 o 13 1 1 86390.28 80705.32 1332.76 o 15 1 1 37166.20 37647.04 1030.52 o 17 1 1 74264.20 71662.98 1493.92 o 19 1 1 128396.20 127666.27 2134.75 o 21 1 1 145.03 611.20 377.59 o 23 1 1 3487.16 2144.93 508.34 o 25 1 1 76402.05 76804.10 2045.39 o -26 2 1 15874.47 17788.83 1086.15 o -24 2 1 430.79 239.34 459.60 o -22 2 1 231.08 889.64 390.94 o -20 2 1 9302.84 11895.75 787.20 o -18 2 1 5079.74 5488.79 572.34 o -16 2 1 52317.13 55105.21 1321.20 o -14 2 1 4906.09 4795.71 470.32 o -12 2 1 423.96 359.49 348.05 o -10 2 1 191566.16 187072.61 1948.42 o -8 2 1 16344.27 16457.70 580.37 o -6 2 1 147662.52 146301.77 1414.84 o -4 2 1 7145.44 7425.77 405.06 o -2 2 1 392.20 -147.81 303.25 o 0 2 1 29538.26 23035.10 1117.69 o 2 2 1 54188.59 52701.98 728.84 o 4 2 1 156460.73 152781.19 1294.07 o 6 2 1 120944.44 137060.95 1310.48 o 8 2 1 37067.22 41009.67 783.45 o 10 2 1 64775.89 62092.97 1034.53 o 12 2 1 109.45 39.09 263.17 o 14 2 1 25936.95 25180.09 808.71 o 16 2 1 1577.38 1112.90 333.77 o 18 2 1 2455.03 1699.48 395.78 o 20 2 1 4760.38 3949.84 507.44 o 22 2 1 3905.80 4830.79 567.49 o 24 2 1 15255.52 12424.79 922.94 o -25 3 1 1335.53 2324.84 523.52 o -23 3 1 55301.63 56816.51 1729.34 o -21 3 1 19124.31 18529.09 1017.83 o -19 3 1 9722.55 11219.78 809.18 o -17 3 1 181930.38 183221.91 2549.11 o -15 3 1 174071.70 178678.17 2368.25 o -13 3 1 7083.60 7215.81 573.49 o -11 3 1 10271.31 11322.57 581.40 o -9 3 1 103845.10 99775.45 1453.76 o -7 3 1 6855.92 10477.47 506.88 o -5 3 1 2732.09 1672.39 333.90 o -3 3 1 320992.31 354502.03 2309.37 o -1 3 1 209365.78 216143.83 2115.21 o 1 3 1 29114.64 31670.66 662.51 o 3 3 1 325615.44 332028.63 2096.93 o 5 3 1 271095.66 276089.91 2014.18 o 7 3 1 33561.98 32869.48 760.95 o 9 3 1 53661.63 52872.29 988.97 o 11 3 1 106616.30 98928.05 1435.88 o 13 3 1 48574.57 48569.88 1085.57 o 15 3 1 3363.43 3669.25 418.72 o 17 3 1 103509.52 101034.43 1773.04 o 19 3 1 44528.07 42120.63 1262.82 o 21 3 1 559.28 498.70 372.84 o 23 3 1 21865.65 19888.76 1017.88 o -24 4 1 69143.95 74496.41 2074.37 o -22 4 1 17239.81 19799.77 1150.32 o -20 4 1 50965.33 52563.19 1571.45 o -18 4 1 1610.79 1833.82 501.61 o -16 4 1 8835.15 9515.58 741.44 o -14 4 1 37498.41 38892.80 1167.41 o -12 4 1 9480.06 9618.10 639.49 o -10 4 1 12884.01 11966.67 654.15 o -8 4 1 23077.53 24589.77 797.69 o -6 4 1 3119.53 2272.33 408.30 o -4 4 1 235821.17 246103.09 2102.34 o -2 4 1 31602.75 28608.62 752.86 o 0 4 1 137261.83 138513.27 1477.49 o 2 4 1 3.71 1886.99 354.70 o 4 4 1 1404.76 1874.07 343.34 o 6 4 1 62245.63 61711.36 1082.30 o 8 4 1 12671.31 13821.38 609.32 o 10 4 1 38981.90 41991.59 1022.81 o 12 4 1 289.16 670.33 349.95 o 14 4 1 5039.63 5332.53 480.79 o 16 4 1 139320.30 139608.02 2085.05 o 18 4 1 21864.59 19781.76 901.60 o 20 4 1 92466.77 88294.82 1892.52 o 22 4 1 17455.19 16127.05 943.15 o 24 4 1 7955.49 7986.70 751.73 o -23 5 1 63460.43 65629.99 1969.35 o -21 5 1 4099.22 4122.21 661.92 o -19 5 1 10020.23 9765.34 817.75 o -17 5 1 13542.35 15536.80 887.71 o -15 5 1 22658.95 22379.26 986.88 o -13 5 1 43291.04 43992.25 1282.88 o -11 5 1 298640.00 319049.19 3098.77 o -9 5 1 275222.56 297535.75 2831.04 o -7 5 1 4261.97 4509.64 475.10 o -5 5 1 2784.87 2661.30 397.76 o -3 5 1 134221.61 140410.36 1689.61 o -1 5 1 8518.66 7673.25 508.88 o 1 5 1 43546.41 48458.14 974.13 o 3 5 1 43477.51 43191.57 946.96 o 5 5 1 15523.44 14793.47 631.56 o 7 5 1 65555.93 64567.68 1228.18 o 9 5 1 338575.22 329694.19 2872.47 o 11 5 1 231742.77 240116.50 2546.05 o 13 5 1 2411.57 1056.71 439.66 o 15 5 1 2176.19 1288.42 433.92 o 17 5 1 49575.73 46524.87 1335.16 o 19 5 1 3337.38 3410.54 517.88 o 21 5 1 1468.67 3670.40 516.85 o 23 5 1 6002.09 5710.79 682.01 o -22 6 1 20006.14 20331.11 1224.93 o -20 6 1 1898.29 -213.61 547.38 o -18 6 1 60477.92 64812.01 1790.92 o -16 6 1 16305.32 18235.22 939.45 o -14 6 1 56490.29 60929.91 1575.99 o -12 6 1 879.45 107.75 402.41 o -10 6 1 88083.63 88622.47 1712.97 o -8 6 1 12104.69 12986.44 704.60 o -6 6 1 79251.86 85274.30 1520.26 o -4 6 1 27110.27 27703.09 879.17 o -2 6 1 20147.63 21241.97 781.00 o 0 6 1 10530.02 9203.22 564.28 o 2 6 1 163803.64 164021.09 1935.05 o 4 6 1 91609.24 96007.36 1498.85 o 6 6 1 53644.18 55202.86 1188.47 o 8 6 1 41.94 132.54 373.78 o 10 6 1 75031.36 76940.53 1521.16 o 12 6 1 14291.60 14544.98 753.26 o 14 6 1 72545.90 71925.87 1615.19 o 16 6 1 4574.55 3678.95 550.36 o 18 6 1 8907.59 8919.00 770.92 o 20 6 1 49.37 -89.63 492.96 o 22 6 1 60454.90 56814.30 1730.49 o -21 7 1 417.08 2720.43 617.89 o -19 7 1 45874.60 49537.01 1685.32 o -17 7 1 195154.22 202995.34 3149.07 o -15 7 1 24974.92 26782.91 1178.89 o -13 7 1 15097.14 15861.22 922.23 o -11 7 1 2929.70 3779.72 546.50 o -9 7 1 2644.99 3415.35 543.63 o -7 7 1 19015.97 18845.50 842.59 o -5 7 1 229498.05 233472.88 2652.39 o -3 7 1 200021.33 205263.02 2398.11 o -1 7 1 3881.47 7246.90 588.57 o 1 7 1 50646.04 48697.05 1188.93 o 3 7 1 347588.00 360147.47 3168.98 o 5 7 1 60882.55 60663.67 1352.84 o 7 7 1 27146.30 29668.20 983.75 o 9 7 1 736.28 1176.71 408.13 o 11 7 1 17966.06 18230.35 873.80 o 13 7 1 4445.96 4039.53 533.20 o 15 7 1 76784.23 74546.46 1767.38 o 17 7 1 91601.06 86892.55 1995.07 o 19 7 1 1109.59 794.33 514.93 o 21 7 1 15255.08 14068.17 1003.10 o -20 8 1 9299.20 10284.90 974.11 o -18 8 1 1325.52 709.47 517.80 o -16 8 1 3129.23 4585.48 638.04 o -14 8 1 12440.51 12885.29 879.95 o -12 8 1 8566.78 9073.05 797.67 o -10 8 1 764.74 411.94 492.04 o -8 8 1 78730.58 76808.01 1694.60 o -6 8 1 41078.98 44567.07 1262.43 o -4 8 1 212006.36 225156.28 2698.03 o -2 8 1 49.65 -110.61 432.89 o 0 8 1 58875.55 60260.66 1418.34 o 2 8 1 60.82 -324.19 384.27 o 4 8 1 15235.16 16508.80 791.59 o 6 8 1 21744.53 21475.09 907.61 o 8 8 1 27010.14 25636.44 1002.56 o 10 8 1 3679.10 4017.38 562.74 o 12 8 1 33311.06 34133.57 1195.91 o 14 8 1 6426.52 6974.36 678.26 o 16 8 1 88420.58 86888.16 2048.16 o 18 8 1 481.43 595.96 444.35 o 20 8 1 24892.16 22354.40 1187.05 o -19 9 1 2227.66 4145.47 670.41 o -17 9 1 881.21 454.85 548.30 o -15 9 1 1111.93 1211.05 550.22 o -13 9 1 30267.99 28162.46 1256.61 o -11 9 1 113713.29 118848.28 2316.78 o -9 9 1 53745.11 51381.34 1525.41 o -7 9 1 3427.47 3472.70 549.38 o -5 9 1 29335.72 32272.68 1136.55 o -3 9 1 42814.50 42174.55 1279.58 o -1 9 1 5907.84 6622.68 649.67 o 1 9 1 18957.84 17690.18 873.91 o 3 9 1 10487.40 9568.51 731.05 o 5 9 1 1622.45 2042.69 468.24 o 7 9 1 65549.62 63678.95 1601.78 o 9 9 1 130138.30 129690.91 2315.38 o 11 9 1 25473.55 24151.30 1111.03 o 13 9 1 641.75 731.37 461.52 o 15 9 1 3963.18 2454.98 595.15 o 17 9 1 16828.00 15401.56 982.23 o 19 9 1 16808.51 16173.95 1089.08 o -18 10 1 39550.98 39537.42 1637.36 o -16 10 1 11429.46 10210.99 946.58 o -14 10 1 22985.51 25444.42 1264.39 o -12 10 1 35038.60 34089.04 1371.63 o -10 10 1 15368.73 13715.25 951.71 o -8 10 1 11228.71 10827.60 874.15 o -6 10 1 1961.72 2433.72 514.02 o -4 10 1 549.41 1225.31 484.40 o -2 10 1 45334.34 45909.91 1421.08 o 0 10 1 70.87 -416.68 416.68 o 2 10 1 87770.71 84853.57 1877.08 o 4 10 1 1454.66 1098.56 478.71 o 6 10 1 38538.48 38615.73 1314.92 o 8 10 1 9229.20 9173.27 796.72 o 10 10 1 9002.37 9176.71 819.59 o 12 10 1 7243.45 6794.25 724.07 o 14 10 1 11.38 581.64 465.31 o 16 10 1 2660.56 1815.78 608.44 o -15 11 1 21310.00 20850.53 1253.63 o -13 11 1 25311.79 27431.61 1344.74 o -11 11 1 1847.29 1991.17 571.22 o -9 11 1 5105.85 5776.47 720.15 o -7 11 1 62990.62 62905.59 1795.80 o -5 11 1 16605.73 19645.78 1041.53 o -3 11 1 1410.76 364.28 517.81 o -1 11 1 4913.29 5602.93 668.65 o 1 11 1 19131.89 20787.09 1052.24 o 3 11 1 19760.46 20084.01 1050.37 o 5 11 1 30441.50 32059.99 1279.53 o 7 11 1 21105.07 19544.30 1049.45 o 9 11 1 453.69 1139.47 454.84 o 11 11 1 3656.69 4081.04 650.45 o 13 11 1 40717.11 43129.42 1577.38 o 15 11 1 22048.60 20391.79 1184.91 o -12 12 1 15454.42 15010.33 1146.27 o -10 12 1 1045.49 1813.69 571.19 o -8 12 1 46985.51 45940.38 1675.71 o -6 12 1 368.79 992.62 557.81 o -4 12 1 16340.55 17376.92 1042.39 o -2 12 1 8231.72 7848.92 770.87 o 0 12 1 9548.34 9773.17 866.35 o 2 12 1 7107.60 7060.33 729.79 o 4 12 1 1489.38 1979.68 531.16 o 6 12 1 310.21 1829.82 518.72 o 8 12 1 10124.02 9770.35 887.35 o 10 12 1 86.77 482.48 523.48 o 12 12 1 22358.77 21934.28 1219.31 o -9 13 1 184.04 -367.10 508.22 o -7 13 1 12245.28 12903.23 1049.66 o -5 13 1 5410.98 5784.05 768.79 o -3 13 1 4972.41 4925.48 690.56 o -1 13 1 58760.48 59408.20 1874.03 o 1 13 1 47131.45 48594.66 1709.09 o 3 13 1 256.32 870.57 556.86 o 5 13 1 4007.05 3874.13 687.65 o 7 13 1 21415.38 20103.85 1215.43 o -26 0 2 2566.67 2856.21 529.28 o -24 0 2 74695.94 76924.12 1898.31 o -22 0 2 71574.77 71998.01 1746.21 o -20 0 2 47968.96 47593.40 1325.55 o -18 0 2 35952.82 38164.26 1103.74 o -16 0 2 3392.85 4733.79 440.66 o -14 0 2 61297.85 63686.95 1195.99 o -12 0 2 48124.21 46427.74 939.16 o 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