#======================================================================= data_(Rb-C23) #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_intensity_meas _refln_intensity_calc _refln_intensity_sigma _refln_observed_status 0 2 0 3759.1 3617.4 68.6 o 2 2 0 9505.8 9039.8 195.6 o -1 3 0 16935.0 15744.3 699.6 o 1 3 0 29074.3 22622.0 1430.6 o 3 3 0 161.2 437.2 26.2 o -2 4 0 6858.7 7485.9 81.4 o 0 4 0 5246.8 5456.4 113.9 o 2 4 0 16229.5 15331.3 598.2 o 4 4 0 8698.4 8804.6 109.9 o -3 5 0 2122.2 2098.1 55.4 o -1 5 0 13133.7 12534.7 401.1 o 1 5 0 2905.6 2688.2 45.2 o 3 5 0 8134.0 8198.0 110.6 o 5 5 0 3253.1 3114.2 68.1 o -4 6 0 200.8 200.9 29.3 o -2 6 0 1509.2 1543.3 48.5 o 0 6 0 42331.1 37972.3 2672.9 o 2 6 0 1231.3 1169.7 56.5 o 4 6 0 2877.9 2918.6 51.4 o 6 6 0 20452.4 20663.3 300.8 o -5 7 0 2753.4 2811.1 62.8 o -3 7 0 22004.8 22042.0 343.9 o -1 7 0 369.9 395.5 19.6 o 1 7 0 4118.3 4190.8 60.6 o 3 7 0 15407.2 15382.8 396.2 o 5 7 0 9223.7 9318.7 122.8 o 7 7 0 1336.1 1338.2 50.1 o -6 8 0 2394.9 2459.7 95.8 o -4 8 0 8951.5 9094.1 126.9 o -2 8 0 264.1 255.7 30.5 o 0 8 0 106.5 72.1 21.1 o 2 8 0 5809.6 5975.7 87.4 o 4 8 0 1233.3 1198.8 73.5 o 6 8 0 138.9 148.8 25.5 o 8 8 0 500.4 486.0 30.6 o -7 9 0 6012.6 6219.0 94.0 o -5 9 0 7602.8 7511.9 104.1 o -3 9 0 2094.1 2162.4 54.9 o -1 9 0 4718.8 4757.9 73.1 o 1 9 0 23816.3 24354.7 885.2 o 3 9 0 2930.8 2851.7 61.0 o 5 9 0 240.8 256.8 27.3 o 7 9 0 18411.4 18838.2 239.2 o 9 9 0 2309.5 2321.1 71.2 o -8 10 0 5749.0 5712.3 99.5 o -6 10 0 4269.4 4354.1 81.0 o -4 10 0 1198.5 1108.0 54.3 o -2 10 0 13109.8 13191.4 237.7 o 0 10 0 4407.7 4294.2 74.2 o 2 10 0 1878.3 1702.3 65.3 o 4 10 0 10653.1 10569.1 217.0 o 6 10 0 -51.3 51.4 51.9 < 8 10 0 1094.1 1137.3 74.3 o 10 10 0 2804.0 2743.5 82.5 o -9 11 0 235.2 256.1 43.5 o -7 11 0 3898.6 3967.8 84.9 o -5 11 0 2368.6 2366.2 69.3 o -3 11 0 26.1 31.9 42.1 < -1 11 0 4030.5 4079.2 86.2 o 1 11 0 69.0 35.3 28.2 < 3 11 0 684.0 695.1 32.1 o 5 11 0 1926.9 1871.5 64.8 o 7 11 0 170.0 210.0 75.7 < 9 11 0 647.1 667.6 57.1 o 11 11 0 2282.4 2255.7 87.0 o -10 12 0 366.4 381.6 61.4 o -8 12 0 258.5 122.6 41.5 o -6 12 0 3469.6 3467.8 83.4 o -4 12 0 1392.3 1386.3 61.7 o -2 12 0 154.1 157.2 32.1 o 0 12 0 6974.3 7101.0 118.0 o 2 12 0 3024.4 3023.5 105.7 o 4 12 0 381.7 405.1 35.8 o 6 12 0 1971.4 2026.4 73.6 o 8 12 0 3764.3 3704.8 107.9 o 10 12 0 1501.2 1508.0 103.5 o 12 12 0 62.6 98.6 58.9 < -11 13 0 -129.4 71.1 72.4 < -9 13 0 5358.9 5630.8 112.7 o -7 13 0 189.8 195.6 40.5 o -5 13 0 594.4 562.4 58.6 o -3 13 0 4901.8 4941.8 95.4 o -1 13 0 599.8 510.0 46.6 o 1 13 0 1009.7 967.8 44.8 o 3 13 0 3924.7 3785.3 87.9 o 5 13 0 3105.1 3190.0 84.7 o 7 13 0 578.8 652.2 66.1 o 9 13 0 2343.1 2349.1 91.8 o 11 13 0 1517.5 1470.0 120.3 o 13 13 0 -73.1 152.8 91.1 < -12 14 0 2600.8 2551.0 104.1 o -10 14 0 68.2 62.4 72.4 < -8 14 0 -61.6 8.4 62.5 < -6 14 0 2411.6 2409.6 86.0 o -4 14 0 1321.8 1256.4 54.9 o -2 14 0 13.6 55.5 47.2 < 0 14 0 1188.8 1179.6 58.5 o 2 14 0 520.3 497.2 46.1 o 4 14 0 96.0 53.9 51.5 < 6 14 0 286.1 266.9 42.3 o 8 14 0 169.1 12.1 58.9 < 10 14 0 1034.8 1162.1 52.5 o 12 14 0 -98.3 36.8 93.4 < 14 14 0 86.7 4.5 66.3 < -13 15 0 420.2 405.4 55.9 o -11 15 0 3.8 62.3 69.1 < -9 15 0 200.4 209.2 49.4 o -7 15 0 781.8 791.8 48.8 o -5 15 0 2063.2 2111.4 88.0 o -3 15 0 104.3 171.4 64.9 < -1 15 0 291.4 284.1 42.5 o 1 15 0 8333.8 8191.2 162.1 o 3 15 0 584.0 568.6 44.1 o 5 15 0 172.5 44.3 43.8 o 7 15 0 7010.2 7270.0 137.3 o 9 15 0 795.1 714.8 51.3 o 11 15 0 466.6 504.4 53.9 o 13 15 0 2512.2 2596.1 248.7 o 15 15 0 34.2 40.0 76.5 < -14 16 0 1257.8 1172.2 101.3 o -12 16 0 1097.9 1025.8 58.3 o -10 16 0 139.6 192.6 100.4 < -8 16 0 4818.6 4766.6 117.2 o -6 16 0 2598.4 2712.9 102.5 o -4 16 0 0.9 47.0 58.9 < -2 16 0 8612.7 8574.7 141.8 o 0 16 0 2141.4 2115.9 89.2 o 2 16 0 131.7 79.8 50.6 < 4 16 0 7355.0 7293.1 132.1 o 6 16 0 33.2 70.8 58.7 < 8 16 0 319.6 201.4 58.3 o 10 16 0 2994.0 3262.5 112.8 o 12 16 0 8.2 133.8 80.5 < 14 16 0 409.3 484.4 68.3 o -13 17 0 28.6 63.0 80.0 < -11 17 0 2709.5 2691.5 111.3 o -9 17 0 446.8 440.7 54.5 o -7 17 0 138.9 172.2 90.2 < -5 17 0 2630.7 2589.6 107.5 o -3 17 0 -268.5 17.9 86.3 < -1 17 0 -34.9 20.0 78.8 < 1 17 0 738.1 684.2 77.8 o 3 17 0 174.4 145.5 63.3 < 5 17 0 -45.9 39.1 79.4 < 7 17 0 104.5 152.7 80.9 < 9 17 0 141.3 121.8 53.2 < 11 17 0 144.0 134.2 82.8 < 13 17 0 -116.9 42.3 72.7 < -12 18 0 -76.3 20.7 86.0 < -10 18 0 -75.2 34.9 95.3 < -8 18 0 35.1 50.0 76.8 < -6 18 0 942.6 907.3 56.2 o -4 18 0 278.9 227.6 52.6 o -2 18 0 67.2 47.4 63.6 < 0 18 0 1334.7 1308.5 63.4 o 2 18 0 1052.1 1032.1 55.3 o 4 18 0 78.3 175.0 65.0 < 6 18 0 159.4 148.8 82.4 < 8 18 0 1869.9 1839.1 82.6 o 10 18 0 577.8 665.8 56.9 o 12 18 0 74.1 38.0 65.6 < -11 19 0 -7.9 138.2 77.0 < -9 19 0 1368.6 1300.9 62.9 o -7 19 0 7.7 11.1 79.6 < -5 19 0 544.1 484.0 109.5 o -3 19 0 711.1 706.9 56.6 o -1 19 0 669.3 600.5 100.4 o 1 19 0 752.4 746.3 62.6 o 3 19 0 616.1 526.8 70.7 o 5 19 0 1606.1 1553.4 73.7 o 7 19 0 402.0 402.4 56.2 o 9 19 0 304.5 387.1 86.0 o 11 19 0 702.2 633.6 55.3 o -8 20 0 85.6 63.2 67.0 < -6 20 0 1157.3 1128.4 70.8 o -4 20 0 245.5 176.3 55.4 o -2 20 0 180.7 226.4 77.0 < 0 20 0 897.3 888.5 58.6 o 2 20 0 -18.5 11.5 82.3 < 4 20 0 -81.0 41.7 87.9 < 6 20 0 464.8 397.2 55.8 o 8 20 0 -65.7 83.7 86.5 < -5 21 0 199.1 145.7 54.9 o -3 21 0 229.6 222.6 55.9 o -1 21 0 -10.0 53.1 77.5 < 1 21 0 1142.6 1161.6 59.8 o 3 21 0 -79.9 55.7 131.2 < 5 21 0 160.2 179.8 84.9 < 0 1 1 1624.8 1670.6 30.9 o -1 2 1 9149.5 9525.7 222.6 o 1 2 1 13659.7 14072.2 297.6 o -2 3 1 4174.3 4273.4 80.5 o 0 3 1 20895.8 19365.6 1018.2 o 2 3 1 -34.9 36.1 24.2 < -3 4 1 1400.3 1321.3 57.2 o -1 4 1 18217.1 17964.2 424.0 o 1 4 1 10558.9 10493.6 440.0 o 3 4 1 247.1 287.0 18.5 o -4 5 1 35354.3 34048.6 391.6 o -2 5 1 13673.3 13610.1 254.2 o 0 5 1 2119.9 2047.4 41.2 o 2 5 1 30764.9 30377.1 1773.0 o 4 5 1 8958.6 8904.2 115.0 o -5 6 1 2067.9 1960.1 70.4 o -3 6 1 3011.7 2890.2 54.0 o -1 6 1 8045.4 8124.0 112.9 o 1 6 1 914.5 841.4 37.0 o 3 6 1 2650.7 2722.4 51.3 o 5 6 1 598.1 506.5 26.4 o -6 7 1 1093.7 997.9 48.9 o -4 7 1 2826.3 2773.9 56.8 o -2 7 1 3276.8 3282.9 57.6 o 0 7 1 2568.9 2520.7 51.3 o 2 7 1 2106.8 1999.0 87.9 o 4 7 1 2674.4 2597.5 56.3 o 6 7 1 8752.9 8705.9 160.0 o -7 8 1 671.7 640.7 32.9 o -5 8 1 9926.4 9992.1 124.8 o -3 8 1 1324.9 1258.1 74.0 o -1 8 1 2773.3 2646.4 70.2 o 1 8 1 2607.7 2519.2 112.0 o 3 8 1 4343.9 4301.6 70.7 o 5 8 1 4795.0 4750.9 98.5 o 7 8 1 592.5 561.1 30.9 o -8 9 1 3698.1 3850.0 81.3 o -6 9 1 406.7 419.1 30.8 o -4 9 1 741.0 639.2 41.1 o -2 9 1 5856.0 5872.0 94.1 o 0 9 1 3052.5 2996.6 96.1 o 2 9 1 190.0 153.9 25.8 o 4 9 1 3968.8 3915.0 140.7 o 6 9 1 53.1 146.9 81.1 < 8 9 1 66.3 88.8 40.0 < -9 10 1 345.2 376.5 38.4 o -7 10 1 161.8 91.0 33.4 o -5 10 1 -79.0 5.6 49.7 < -3 10 1 87.2 106.2 28.5 o -1 10 1 3599.6 3505.8 112.8 o 1 10 1 -30.4 17.4 40.9 < 3 10 1 817.0 834.1 56.6 o 5 10 1 10472.6 10667.5 136.8 o 7 10 1 -53.0 7.8 54.2 < 9 10 1 674.2 730.8 39.9 o -10 11 1 5706.5 5670.2 141.3 o -8 11 1 1103.1 1107.4 49.1 o -6 11 1 53.0 106.2 35.0 < -4 11 1 16559.3 16822.1 333.1 o -2 11 1 2674.8 2660.7 81.7 o 0 11 1 2071.3 2095.5 64.1 o 2 11 1 14605.0 14890.0 408.0 o 4 11 1 1254.9 1175.9 79.9 o 6 11 1 3423.8 3289.8 93.9 o 8 11 1 6155.4 6347.7 113.9 o 10 11 1 188.4 183.4 42.5 o -11 12 1 2291.5 2289.4 93.5 o -9 12 1 407.1 383.4 43.4 o -7 12 1 7509.6 7653.2 130.6 o -5 12 1 555.9 581.2 38.3 o -3 12 1 200.4 227.3 41.5 o -1 12 1 6889.1 6843.8 107.6 o 1 12 1 672.5 626.0 71.6 o 3 12 1 615.0 575.2 41.1 o 5 12 1 2131.1 2269.9 76.1 o 7 12 1 803.0 814.3 45.2 o 9 12 1 608.9 680.9 44.8 o 11 12 1 118.6 245.2 102.7 < -12 13 1 -36.3 21.3 80.4 < -10 13 1 0.0 86.1 67.1 < -8 13 1 475.6 455.9 52.0 o -6 13 1 -68.3 14.3 60.1 < -4 13 1 354.4 343.6 39.6 o -2 13 1 1626.1 1490.6 94.5 o 0 13 1 195.0 154.2 36.8 o 2 13 1 340.3 370.5 38.3 o 4 13 1 836.5 842.4 47.4 o 6 13 1 2708.4 2747.7 86.3 o 8 13 1 343.5 362.1 44.3 o 10 13 1 -120.7 15.3 70.6 < 12 13 1 3636.7 3757.5 140.6 o -13 14 1 554.8 649.2 56.0 o -11 14 1 2618.6 2620.8 104.0 o -9 14 1 368.3 356.9 48.9 o -7 14 1 1078.7 1027.6 48.1 o -5 14 1 2369.3 2415.9 86.5 o -3 14 1 2166.4 2162.7 83.8 o -1 14 1 2634.8 2491.0 113.4 o 1 14 1 250.4 258.7 40.7 o 3 14 1 4384.5 4284.2 99.1 o 5 14 1 3226.6 3286.8 93.3 o 7 14 1 -42.1 5.1 66.8 < 9 14 1 3284.4 3297.8 168.2 o 11 14 1 771.6 813.0 75.5 o 13 14 1 -128.0 0.7 93.4 < -14 15 1 1120.4 1135.5 58.9 o -12 15 1 -25.1 6.6 85.9 < -10 15 1 1168.2 1198.5 72.2 o -8 15 1 1085.9 1110.3 52.5 o -6 15 1 986.3 933.3 65.4 o -4 15 1 1452.6 1369.5 60.3 o -2 15 1 1721.6 1762.6 84.2 o 0 15 1 1888.5 1748.4 102.1 o 2 15 1 697.2 584.8 55.0 o 4 15 1 1331.3 1281.7 59.9 o 6 15 1 240.1 181.3 48.6 o 8 15 1 -78.5 36.2 84.3 < 10 15 1 140.6 160.3 63.8 < 12 15 1 -93.4 67.3 86.4 < 14 15 1 -12.8 5.0 70.5 < -13 16 1 -2.9 170.4 125.5 < -11 16 1 626.6 688.5 71.3 o -9 16 1 79.5 29.7 91.4 < -7 16 1 198.9 259.5 78.7 < -5 16 1 662.2 659.8 62.8 o -3 16 1 275.8 235.7 47.9 o -1 16 1 32.0 82.4 57.7 < 1 16 1 548.1 603.7 48.7 o 3 16 1 551.6 474.8 48.4 o 5 16 1 1035.8 1005.3 51.9 o 7 16 1 726.2 692.3 52.6 o 9 16 1 362.1 318.8 53.3 o 11 16 1 502.8 370.8 55.2 o 13 16 1 848.4 820.7 60.2 o -12 17 1 -47.2 1.5 85.7 < -10 17 1 862.8 870.2 113.1 o -8 17 1 -168.4 1.3 104.8 < -6 17 1 65.4 163.9 67.9 < -4 17 1 2627.2 2853.8 104.5 o -2 17 1 -9.4 41.8 80.6 < 0 17 1 817.7 800.2 52.7 o 2 17 1 2036.3 1898.2 112.8 o 4 17 1 -8.4 19.7 72.1 < 6 17 1 1396.8 1403.3 63.7 o 8 17 1 644.7 723.2 78.0 o 10 17 1 602.0 625.0 56.5 o 12 17 1 1137.1 1116.9 58.8 o -11 18 1 782.8 888.3 69.7 o -9 18 1 205.6 187.9 122.6 < -7 18 1 2349.7 2385.9 101.8 o -5 18 1 57.1 162.3 94.0 < -3 18 1 367.5 275.8 53.4 o -1 18 1 2211.1 2216.7 97.6 o 1 18 1 293.8 252.1 53.5 o 3 18 1 773.0 734.7 55.5 o 5 18 1 1154.3 1156.0 59.4 o 7 18 1 376.5 266.2 54.9 o 9 18 1 704.6 763.2 79.2 o 11 18 1 290.6 287.7 55.3 o -10 19 1 189.8 203.6 54.5 o -8 19 1 21.1 56.8 80.2 < -6 19 1 288.4 190.3 57.3 o -4 19 1 -56.8 8.2 148.2 < -2 19 1 220.9 233.5 105.9 < 0 19 1 -108.5 38.6 87.9 < 2 19 1 -25.4 1.7 80.5 < 4 19 1 -128.9 112.5 92.6 < 6 19 1 463.3 460.6 56.4 o 8 19 1 -80.8 40.9 87.9 < 10 19 1 -61.7 2.6 77.0 < -7 20 1 495.9 479.3 68.0 o -5 20 1 390.3 391.7 58.0 o -3 20 1 1366.4 1305.0 61.0 o -1 20 1 1355.5 1396.0 61.5 o 1 20 1 -77.4 1.9 79.1 < 3 20 1 2596.4 2466.6 103.6 o 5 20 1 1991.8 1839.3 181.0 o 7 20 1 3.5 53.8 116.1 < -4 21 1 1343.4 1384.6 89.9 o -2 21 1 98.4 93.5 85.0 < 0 21 1 2068.0 2074.1 78.6 o 2 21 1 577.4 642.9 74.6 o 4 21 1 -55.4 9.8 82.5 < 0 0 2 37805.1 38372.6 423.0 o 1 1 2 4019.1 3911.9 59.1 o 0 2 2 6704.6 6727.8 138.3 o 2 2 2 362.6 347.1 25.1 o -1 3 2 2900.7 2858.1 55.9 o 1 3 2 9405.4 9476.7 291.9 o 3 3 2 5931.8 5876.1 125.9 o -2 4 2 651.2 582.0 28.2 o 0 4 2 9059.5 9093.8 394.7 o 2 4 2 1809.1 1821.6 64.2 o 4 4 2 941.3 903.3 63.2 o -3 5 2 13.8 62.9 32.0 < -1 5 2 916.9 917.8 40.6 o 1 5 2 5012.3 5044.9 147.6 o 3 5 2 815.5 754.3 35.8 o 5 5 2 35.8 1.1 36.4 < -4 6 2 1195.3 1040.9 59.3 o -2 6 2 5115.8 5000.2 149.2 o 0 6 2 18331.1 18731.2 742.6 o 2 6 2 298.5 330.9 27.5 o 4 6 2 6664.0 6679.2 141.4 o 6 6 2 7376.3 7242.3 105.5 o -5 7 2 5772.8 5663.9 92.2 o -3 7 2 7588.0 7560.7 129.8 o -1 7 2 718.6 676.8 34.7 o 1 7 2 7252.9 7228.6 164.2 o 3 7 2 3879.1 3887.5 73.1 o 5 7 2 1453.6 1484.7 59.1 o 7 7 2 3877.6 3800.6 81.4 o -6 8 2 20.8 68.0 40.2 < -4 8 2 1550.5 1509.3 59.9 o -2 8 2 574.0 566.3 30.2 o 0 8 2 1017.3 980.6 61.3 o 2 8 2 583.4 457.4 96.1 o 4 8 2 -1.4 33.2 48.4 < 6 8 2 1721.9 1689.0 126.2 o 8 8 2 10.2 129.6 119.9 < -7 9 2 1490.8 1467.2 82.7 o -5 9 2 1743.1 1709.5 66.5 o -3 9 2 5091.5 5126.0 100.5 o -1 9 2 386.6 363.7 31.3 o 1 9 2 9425.0 9716.9 247.2 o 3 9 2 5822.9 5879.2 96.9 o 5 9 2 474.3 395.1 34.8 o 7 9 2 8658.5 8569.8 158.8 o 9 9 2 4483.5 4396.8 112.8 o -8 10 2 1768.7 1733.0 79.6 o -6 10 2 6939.9 7006.2 114.7 o -4 10 2 52.2 7.0 48.8 < -2 10 2 4360.5 4414.9 97.1 o 0 10 2 7062.0 7191.7 170.4 o 2 10 2 -56.6 1.0 53.0 < 4 10 2 3345.3 3357.2 81.1 o 6 10 2 1179.6 1157.0 51.2 o 8 10 2 -141.8 12.5 99.5 < 10 10 2 622.4 622.6 46.1 o -9 11 2 1266.1 1252.2 56.6 o -7 11 2 912.4 917.2 44.5 o -5 11 2 222.2 214.9 38.9 o -3 11 2 711.8 679.6 38.2 o -1 11 2 534.9 538.1 37.2 o 1 11 2 718.6 753.1 47.2 o 3 11 2 32.9 42.4 58.1 < 5 11 2 132.4 97.6 39.0 o 7 11 2 1329.9 1328.3 61.8 o 9 11 2 -13.9 2.1 66.8 < 11 11 2 601.1 601.0 62.3 o -10 12 2 49.6 1.4 69.0 < -8 12 2 908.8 908.7 48.6 o -6 12 2 881.7 831.4 45.1 o -4 12 2 6.1 38.1 71.0 < -2 12 2 1540.0 1460.9 114.5 o 0 12 2 2112.4 2155.8 78.7 o 2 12 2 459.6 409.1 52.9 o 4 12 2 1978.5 1929.2 80.5 o 6 12 2 225.3 271.8 82.9 < 8 12 2 1092.8 1123.8 52.4 o 10 12 2 2679.0 2768.0 101.9 o 12 12 2 91.0 45.2 52.5 < -11 13 2 524.4 497.2 108.1 o -9 13 2 2654.4 2578.6 100.5 o -7 13 2 1074.1 1010.0 60.1 o -5 13 2 1797.9 1869.3 80.1 o -3 13 2 1650.6 1539.9 75.5 o -1 13 2 -25.3 25.8 59.8 < 1 13 2 2691.9 2704.7 88.5 o 3 13 2 941.0 958.8 46.3 o 5 13 2 866.5 773.8 47.0 o 7 13 2 1952.7 1841.5 114.6 o 9 13 2 793.8 686.3 51.8 o 11 13 2 359.0 389.8 57.8 o 13 13 2 538.4 543.0 56.6 o -12 14 2 1138.8 1152.4 59.9 o -10 14 2 -11.6 61.6 69.6 < -8 14 2 318.5 239.0 50.6 o -6 14 2 688.5 636.5 49.3 o -4 14 2 88.7 116.3 56.0 < -2 14 2 783.2 752.0 47.1 o 0 14 2 132.6 71.7 44.0 o 2 14 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