data_2106776 _cell_angle_alpha 90.000 _cell_angle_beta 101.643 _cell_angle_gamma 90.000 _cell_length_a 8.4551 _cell_length_b 10.0120 _cell_length_c 17.0730 _exptl_crystal_F_000 1530.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file ra5007Isup2.hkl _cod_data_source_block I _shelx_title ' 12_2-full in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 656.93 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 12453.07 12505.41 298.07 o 3 0 0 245.50 366.33 22.22 o 4 0 0 1192.97 1062.99 43.53 o 5 0 0 1910.24 2037.95 90.11 o 6 0 0 950.15 1057.70 73.25 o 7 0 0 2955.44 2718.31 126.73 o 8 0 0 19549.90 19153.34 394.92 o 9 0 0 4021.26 4042.08 180.35 o 10 0 0 36.00 141.98 75.46 o 11 0 0 32.99 1.97 47.01 o 1 1 0 7089.68 7756.31 78.26 o 2 1 0 52245.23 51381.84 370.97 o 3 1 0 50559.09 49491.76 358.32 o 4 1 0 6806.55 6626.39 94.14 o 5 1 0 661.96 682.08 36.28 o 6 1 0 48139.77 48645.48 400.47 o 7 1 0 1828.34 1804.04 73.16 o 8 1 0 9739.85 9610.67 200.62 o 9 1 0 10288.01 10468.29 225.84 o 10 1 0 3.67 85.32 34.52 o 11 1 0 2852.60 2954.84 136.43 o 0 2 0 714.18 790.75 49.09 o 1 2 0 2479.23 2505.65 38.37 o 2 2 0 25778.84 26276.74 188.51 o 3 2 0 7444.09 7426.14 85.69 o 4 2 0 469.60 437.03 28.16 o 5 2 0 283.64 444.68 30.34 o 6 2 0 31845.03 31333.05 316.89 o 7 2 0 12828.10 12747.08 195.38 o 8 2 0 12367.14 12173.55 231.23 o 9 2 0 26936.59 27226.61 373.62 o 10 2 0 2362.78 2565.19 118.47 o 11 2 0 3.82 82.39 34.17 o 1 3 0 74297.05 75837.30 523.61 o 2 3 0 8011.46 7106.89 85.36 o 3 3 0 14241.52 13640.78 127.57 o 4 3 0 403.62 424.65 21.75 o 5 3 0 34596.07 34890.44 315.46 o 6 3 0 25331.85 25078.99 263.73 o 7 3 0 1750.81 1736.95 60.47 o 8 3 0 3806.95 4029.30 131.71 o 9 3 0 4887.24 5090.93 149.36 o 10 3 0 2425.98 2517.09 115.97 o 11 3 0 188.94 154.12 63.47 o 0 4 0 103345.08 107081.43 1156.59 o 1 4 0 5206.50 5148.91 86.31 o 2 4 0 11188.81 10758.56 117.46 o 3 4 0 61613.21 59375.02 397.94 o 4 4 0 16164.21 16489.93 160.98 o 5 4 0 106.42 143.20 15.60 o 6 4 0 558.65 1023.22 47.06 o 7 4 0 1257.13 1315.12 58.73 o 8 4 0 1260.89 1375.25 69.58 o 9 4 0 8.41 49.80 25.56 o 10 4 0 317.50 325.50 46.77 o 11 4 0 379.43 425.50 64.11 o 1 5 0 152.95 237.11 23.79 o 2 5 0 32272.56 32306.98 349.65 o 3 5 0 26056.84 25974.42 264.05 o 4 5 0 1691.38 1759.31 50.29 o 5 5 0 12516.95 12646.63 149.52 o 6 5 0 2101.58 2314.51 72.22 o 7 5 0 1243.86 1298.03 63.68 o 8 5 0 2235.37 2065.59 79.20 o 9 5 0 2248.43 2308.84 103.44 o 10 5 0 5042.84 4811.99 232.36 o 0 6 0 8286.07 7785.11 202.89 o 1 6 0 1804.72 1870.73 64.98 o 2 6 0 7043.51 7332.92 129.34 o 3 6 0 5594.70 5546.16 110.00 o 4 6 0 83476.39 82667.51 566.65 o 5 6 0 4552.59 5035.12 95.86 o 6 6 0 21531.44 21356.80 275.56 o 7 6 0 5482.21 5642.07 130.51 o 8 6 0 91.06 96.00 25.89 o 9 6 0 3214.87 3195.72 129.39 o 10 6 0 1.82 40.24 44.98 o 1 7 0 1322.00 1401.98 65.49 o 2 7 0 59156.95 58850.15 532.29 o 3 7 0 3163.96 3383.58 90.57 o 4 7 0 1060.18 1235.03 53.36 o 5 7 0 11107.56 11331.53 171.62 o 6 7 0 3038.15 3378.01 105.59 o 7 7 0 4777.75 4855.72 140.44 o 8 7 0 3558.76 3258.45 115.72 o 9 7 0 7.91 76.56 34.01 o 10 7 0 2217.47 2320.16 152.36 o 0 8 0 1785.00 2089.53 149.55 o 1 8 0 167.97 223.03 37.95 o 2 8 0 4721.45 4597.93 127.37 o 3 8 0 20133.71 19499.26 256.17 o 4 8 0 30183.62 30457.96 325.42 o 5 8 0 2277.68 2330.46 84.92 o 6 8 0 762.85 769.33 59.67 o 7 8 0 432.05 423.85 53.48 o 8 8 0 4360.52 4418.41 158.77 o 9 8 0 622.61 773.81 109.24 o 1 9 0 10138.85 9865.67 201.97 o 2 9 0 16475.60 16824.72 275.38 o 3 9 0 51.93 58.95 22.77 o 4 9 0 176.72 225.42 35.70 o 5 9 0 4761.87 4863.86 172.79 o 6 9 0 282.63 363.89 60.42 o 7 9 0 1962.47 1661.09 140.43 o 8 9 0 7.74 73.36 40.92 o 0 10 0 7521.80 7606.10 267.10 o 1 10 0 4134.48 4036.15 159.14 o 2 10 0 5073.98 5110.19 156.55 o 3 10 0 7546.34 7827.05 200.93 o 4 10 0 6858.51 7037.30 204.75 o 5 10 0 3537.95 3675.74 186.06 o 6 10 0 645.17 919.23 89.09 o 7 10 0 906.40 961.79 96.51 o 8 10 0 608.86 597.86 79.00 o 1 11 0 9753.60 9703.06 277.96 o 2 11 0 59.53 140.23 37.66 o 3 11 0 1692.86 1846.94 114.82 o 4 11 0 385.21 462.98 62.71 o 5 11 0 237.84 321.08 65.97 o 6 11 0 24.92 238.91 105.57 o 7 11 0 1048.25 1036.62 114.76 o 0 12 0 7919.92 8359.38 382.42 o 1 12 0 678.30 727.54 82.75 o 2 12 0 13.45 70.67 46.47 o 3 12 0 60.56 124.42 48.68 o 4 12 0 270.07 206.79 49.02 o 5 12 0 4389.02 5146.24 282.06 o 6 12 0 1549.58 1738.69 171.32 o 1 13 0 5424.90 5405.87 204.92 o 2 13 0 4859.87 4842.22 194.51 o 3 13 0 99.61 225.40 76.09 o 4 13 0 47.67 122.08 61.49 o 0 14 0 2273.53 2175.28 212.96 o 1 14 0 316.60 287.31 74.27 o -11 1 1 936.88 975.26 79.60 o -10 1 1 61.88 111.87 28.43 o -9 1 1 1720.06 1706.55 83.83 o -8 1 1 4060.02 4097.97 112.75 o -7 1 1 1974.22 2164.75 78.72 o -6 1 1 6591.43 6747.25 113.66 o -5 1 1 1.03 11.14 10.97 o -4 1 1 15393.89 15558.41 158.58 o -3 1 1 15463.32 13686.98 133.29 o -2 1 1 297.53 360.04 20.93 o -1 1 1 544.69 619.42 18.80 o 1 1 1 137.43 179.79 9.47 o 2 1 1 567.72 662.00 19.53 o 3 1 1 5605.05 4149.47 54.78 o 4 1 1 12224.69 12227.05 138.87 o 5 1 1 243.38 256.56 20.49 o 6 1 1 5301.03 6361.05 114.12 o 7 1 1 1189.52 1206.19 65.41 o 8 1 1 966.77 924.85 62.86 o 9 1 1 11786.75 11518.49 222.61 o 10 1 1 372.21 342.83 46.81 o 11 1 1 36.06 64.34 38.40 o -11 2 1 32.92 68.26 35.07 o -10 2 1 1586.03 1564.08 81.31 o -9 2 1 5401.86 5793.51 165.22 o -8 2 1 2093.70 1923.28 81.95 o -7 2 1 426.36 454.56 32.71 o -6 2 1 19643.76 19204.35 217.75 o -5 2 1 446.38 545.32 30.17 o -4 2 1 19.89 297.50 51.40 o -3 2 1 248.79 324.96 15.00 o -2 2 1 87578.45 87237.24 562.90 o -1 2 1 218.23 299.46 16.25 o 0 2 1 76.91 122.00 15.40 o 1 2 1 392.15 387.84 15.39 o 2 2 1 53348.76 53700.20 364.06 o 3 2 1 43.97 102.86 11.31 o 4 2 1 29.24 44.49 8.91 o 5 2 1 9922.54 9537.65 135.35 o 6 2 1 16837.60 16883.35 202.51 o 7 2 1 1721.27 1740.55 64.69 o 8 2 1 1280.50 1323.92 74.20 o 9 2 1 2131.64 2305.04 103.87 o 10 2 1 632.13 496.64 72.10 o 11 2 1 1682.88 1788.88 130.27 o -11 3 1 3702.70 3865.77 156.17 o -10 3 1 133.69 164.10 30.62 o -9 3 1 1448.92 1519.85 75.29 o -8 3 1 3214.69 3184.27 104.59 o -7 3 1 1092.77 1114.27 50.80 o -6 3 1 2793.97 2977.64 77.76 o -5 3 1 13243.06 13867.01 162.26 o -4 3 1 53909.33 53212.50 367.04 o -3 3 1 32.44 30.86 10.36 o -2 3 1 4073.77 4189.32 65.98 o -1 3 1 21816.90 22703.78 242.71 o 0 3 1 233298.81 220915.27 3977.46 o 1 3 1 22512.90 22902.31 250.08 o 2 3 1 778.03 745.06 26.84 o 3 3 1 21.99 80.12 11.58 o 4 3 1 40384.56 39032.22 302.13 o 5 3 1 34.80 53.82 14.28 o 6 3 1 19355.55 19566.13 226.59 o 7 3 1 11962.47 12028.89 176.36 o 8 3 1 7266.45 7114.25 190.91 o 9 3 1 4072.88 4205.54 137.24 o 10 3 1 6.57 76.95 35.29 o 11 3 1 3613.80 3576.13 165.85 o -11 4 1 250.43 242.20 61.76 o -10 4 1 7948.77 7884.88 202.35 o -9 4 1 4286.12 4501.39 146.90 o -8 4 1 1601.72 1568.18 76.72 o -7 4 1 188.10 239.91 24.28 o -6 4 1 13085.78 13067.03 166.36 o -5 4 1 11862.99 11733.47 129.63 o -4 4 1 160.65 260.07 20.68 o -3 4 1 1665.07 1687.13 43.22 o -2 4 1 111309.70 107852.38 709.07 o -1 4 1 835.74 931.29 39.13 o 0 4 1 13152.13 14699.54 167.97 o 1 4 1 2985.87 3245.38 64.84 o 2 4 1 44883.34 44178.69 321.70 o 3 4 1 320.67 309.80 19.28 o 4 4 1 5120.90 5014.02 81.77 o 5 4 1 9880.95 9444.46 119.85 o 6 4 1 18658.33 18663.96 208.11 o 7 4 1 9101.30 9066.67 156.03 o 8 4 1 58.72 108.33 26.88 o 9 4 1 120.15 277.91 42.17 o 10 4 1 55.08 56.96 32.75 o 11 4 1 646.61 669.38 83.63 o -10 5 1 371.65 282.28 58.12 o -9 5 1 248.67 314.50 42.93 o -8 5 1 10780.31 10775.06 184.64 o -7 5 1 11.27 47.75 18.01 o -6 5 1 20230.64 20145.45 241.56 o -5 5 1 197.97 293.63 22.44 o -4 5 1 30551.36 30214.69 256.90 o -3 5 1 28235.71 27522.60 271.72 o -2 5 1 911.55 873.21 37.86 o -1 5 1 1030.43 1145.25 47.65 o 0 5 1 9834.00 10092.25 145.14 o 1 5 1 3755.03 3385.35 79.20 o 2 5 1 9030.18 8954.43 117.48 o 3 5 1 1386.93 1148.96 41.01 o 4 5 1 45343.98 45204.17 344.04 o 5 5 1 2959.55 2872.71 65.88 o 6 5 1 1988.03 2041.27 74.94 o 7 5 1 5797.66 5857.86 128.84 o 8 5 1 95.48 143.65 26.79 o 9 5 1 17169.53 17339.59 288.11 o 10 5 1 10.72 94.70 35.83 o -10 6 1 805.46 682.83 82.52 o -9 6 1 4.24 45.84 31.49 o -8 6 1 1066.48 1073.41 59.75 o -7 6 1 2516.64 2725.37 88.40 o -6 6 1 1299.39 1496.87 61.46 o -5 6 1 1280.54 1412.02 50.52 o -4 6 1 14302.22 14286.33 182.80 o -3 6 1 1234.83 1098.31 49.10 o -2 6 1 53424.94 53146.72 493.88 o -1 6 1 7825.38 7706.84 139.69 o 0 6 1 42157.90 43466.34 466.47 o 1 6 1 4952.08 4865.93 110.42 o 2 6 1 4654.10 4326.71 92.43 o 3 6 1 14076.25 13975.60 168.68 o 4 6 1 2513.70 2621.73 67.10 o 5 6 1 3512.19 3547.77 78.97 o 6 6 1 13610.52 13418.83 211.91 o 7 6 1 243.25 331.44 34.92 o 8 6 1 22.51 32.95 24.73 o 9 6 1 678.48 808.47 62.09 o 10 6 1 1547.86 1532.54 110.47 o -10 7 1 1.56 1.59 39.89 o -9 7 1 2394.66 2206.74 131.10 o -8 7 1 3580.62 3512.84 119.37 o -7 7 1 3833.36 3890.10 135.80 o -6 7 1 943.68 1185.69 70.78 o -5 7 1 6659.79 6886.85 130.37 o -4 7 1 313.45 389.98 32.15 o -3 7 1 5278.60 5046.03 113.49 o -2 7 1 1512.04 1600.30 62.89 o -1 7 1 281.62 228.46 31.89 o 0 7 1 12216.52 11841.05 212.80 o 1 7 1 11849.79 11715.94 194.12 o 2 7 1 18919.90 18290.99 243.16 o 3 7 1 39294.04 38254.47 357.11 o 4 7 1 6777.61 6775.75 126.57 o 5 7 1 741.52 826.81 45.13 o 6 7 1 9134.78 9023.81 178.05 o 7 7 1 582.24 585.45 49.10 o 8 7 1 3830.22 3824.72 118.65 o 9 7 1 436.05 460.75 55.98 o -9 8 1 63.64 105.57 71.39 o -8 8 1 7160.26 7372.34 206.51 o -7 8 1 676.75 838.36 72.29 o -6 8 1 2323.02 2623.21 118.32 o -5 8 1 1668.08 1719.81 72.87 o -4 8 1 2174.47 2162.30 76.12 o -3 8 1 4301.44 4131.18 114.03 o -2 8 1 4.02 37.05 21.11 o -1 8 1 3576.99 3469.72 111.66 o 0 8 1 1450.61 1376.38 78.09 o 1 8 1 6574.46 6393.82 146.95 o 2 8 1 11956.88 12079.74 211.51 o 3 8 1 607.24 682.51 45.21 o 4 8 1 10303.56 10421.52 185.11 o 5 8 1 662.09 734.86 56.34 o 6 8 1 337.36 609.68 56.56 o 7 8 1 4500.56 4571.07 180.82 o 8 8 1 36.27 70.52 32.82 o 9 8 1 8202.15 7852.25 244.99 o -9 9 1 879.76 982.44 126.44 o -8 9 1 9449.78 9035.42 290.57 o -7 9 1 13146.72 13295.27 336.56 o -6 9 1 5968.41 6386.49 194.28 o -5 9 1 24424.12 24736.10 397.32 o -4 9 1 4343.85 4207.60 116.90 o -3 9 1 7194.33 7219.97 155.74 o -2 9 1 167.15 136.37 29.86 o -1 9 1 5070.79 5354.04 147.75 o 0 9 1 45506.84 46672.72 528.57 o 1 9 1 27395.03 27020.02 359.49 o 2 9 1 39.52 70.47 24.70 o 3 9 1 3856.23 3760.41 115.77 o 4 9 1 4316.97 4421.42 171.98 o 5 9 1 741.75 888.33 75.16 o 6 9 1 67.16 102.42 42.20 o 7 9 1 1605.19 1811.68 121.44 o 8 9 1 26.37 49.59 43.34 o -8 10 1 1390.75 1376.04 127.16 o -7 10 1 1617.54 1641.65 121.83 o -6 10 1 11093.84 11807.15 440.00 o -5 10 1 4290.56 4523.15 259.18 o -4 10 1 10784.65 10613.83 254.82 o -3 10 1 783.06 806.76 62.74 o -2 10 1 370.69 531.01 49.83 o -1 10 1 4477.29 4720.06 163.15 o 0 10 1 768.44 721.16 72.87 o 1 10 1 12026.12 11543.06 290.72 o 2 10 1 30191.51 31369.66 519.72 o 3 10 1 8152.78 8056.99 203.50 o 4 10 1 3334.43 3459.10 142.39 o 5 10 1 2534.64 2600.13 141.01 o 6 10 1 5.78 55.06 41.10 o 7 10 1 2108.76 1959.49 133.12 o 8 10 1 15.23 27.72 42.10 o -7 11 1 4493.20 4502.62 229.25 o -6 11 1 1719.83 1822.75 140.98 o -5 11 1 331.16 323.60 62.51 o -4 11 1 9779.14 9924.46 257.10 o -3 11 1 1296.12 1210.98 99.56 o -2 11 1 65.87 120.49 36.38 o -1 11 1 811.84 894.54 86.24 o 0 11 1 6565.91 6740.33 204.73 o 1 11 1 455.14 542.62 66.85 o 2 11 1 7595.40 7844.66 251.44 o 3 11 1 23126.76 22357.22 415.70 o 4 11 1 1268.29 1390.41 106.13 o 5 11 1 3830.71 3892.46 235.77 o 6 11 1 6539.31 6551.34 304.11 o 7 11 1 94.41 39.02 52.90 o -6 12 1 17680.84 17241.66 541.02 o -5 12 1 267.09 221.29 82.03 o -4 12 1 9571.74 9232.00 289.02 o -3 12 1 1085.80 1016.11 107.07 o -2 12 1 2661.13 2824.99 142.61 o -1 12 1 239.34 333.58 60.94 o 0 12 1 23009.39 23174.82 587.36 o 1 12 1 2.71 109.34 44.92 o 2 12 1 19824.41 19948.00 398.05 o 3 12 1 80.67 77.75 42.44 o 4 12 1 2635.66 2742.62 155.26 o 5 12 1 2892.28 3038.43 218.15 o -4 13 1 1911.02 1949.20 170.89 o -3 13 1 26163.01 26808.56 568.92 o -2 13 1 4.37 44.24 35.67 o -1 13 1 5547.08 5337.81 202.22 o 0 13 1 11821.69 12687.49 352.55 o 1 13 1 8.41 56.06 41.19 o 2 13 1 2616.63 2465.69 153.71 o 3 13 1 19.61 74.15 49.72 o 4 13 1 11.60 93.70 60.13 o -1 14 1 477.69 429.41 63.56 o 0 14 1 2222.83 2224.29 151.39 o 1 14 1 348.62 328.10 57.58 o -11 0 2 5571.02 5712.69 289.73 o -10 0 2 9568.69 9305.44 267.83 o -9 0 2 831.95 827.66 98.10 o -8 0 2 2498.08 2572.15 118.25 o -7 0 2 10852.09 10876.15 276.67 o -6 0 2 140687.78 137659.09 1579.98 o -5 0 2 234.62 263.15 25.79 o -4 0 2 285197.97 281883.91 2471.58 o -3 0 2 7007.62 6428.68 95.98 o -2 0 2 32489.36 33948.59 307.64 o -1 0 2 1005.54 1125.72 42.52 o 1 0 2 54.53 70.50 12.93 o 2 0 2 1866.75 2007.04 60.43 o 3 0 2 4474.50 4231.61 105.78 o 4 0 2 61283.37 58440.96 620.75 o 5 0 2 61332.82 61239.14 755.39 o 6 0 2 4317.34 4218.45 148.48 o 7 0 2 3266.60 3556.16 232.44 o 8 0 2 2243.51 2106.40 142.31 o 9 0 2 6918.37 6712.57 346.65 o 10 0 2 6322.52 5664.81 272.08 o 11 0 2 8963.60 9090.43 369.09 o 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