data_2019576 _cell_angle_alpha 90.000 _cell_angle_beta 96.256 _cell_angle_gamma 90.000 _cell_length_a 53.9030 _cell_length_b 14.4391 _cell_length_c 22.9832 _exptl_crystal_F_000 6858.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ov3047rajprisup3.hkl _[local]_cod_data_source_block rajpri _shelx_title ' rajpri in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 999.66 _shelx_f_squared_multiplier 1.000 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' 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 10 0 0 381698.56 373044.50 2363.96 o 12 0 0 58456.17 67585.30 291.68 o 14 0 0 621.33 1763.03 124.19 o 16 0 0 62377.84 57172.12 317.33 o 18 0 0 554.54 448.10 126.09 o 20 0 0 3263.96 2543.07 145.25 o 22 0 0 44818.47 45391.68 335.13 o 24 0 0 104494.13 105728.99 513.30 o 26 0 0 35562.63 35244.95 333.15 o 28 0 0 21589.79 24599.32 302.55 o 30 0 0 24269.76 22160.42 304.35 o 32 0 0 19334.35 15053.54 281.51 o 34 0 0 39315.93 35214.74 396.36 o 36 0 0 87978.29 88443.40 602.69 o 38 0 0 29503.86 30849.82 408.82 o 40 0 0 11812.42 13121.80 320.43 o 42 0 0 14536.93 13891.51 338.00 o 44 0 0 646.05 2380.47 268.74 o 46 0 0 124958.27 117328.70 796.81 o 48 0 0 18201.63 23441.79 434.51 o 50 0 0 9677.20 10123.64 345.50 o 52 0 0 1180.34 957.01 276.44 o 54 0 0 57.75 -25.10 277.36 o 56 0 0 8441.16 7765.45 371.39 o 58 0 0 155.36 204.07 318.80 o 60 0 0 2955.47 2476.25 350.65 o 62 0 0 3546.11 3354.46 372.11 o 64 0 0 140.88 -378.52 335.54 o 66 0 0 801.63 1554.73 409.94 o 9 1 0 34793.07 25705.15 1302.95 o 11 1 0 9794.54 13547.41 562.39 o 13 1 0 220599.19 214715.58 2144.53 o 15 1 0 1394.15 877.31 123.96 o 17 1 0 17667.71 17071.26 211.87 o 19 1 0 10857.40 9203.83 183.14 o 21 1 0 10479.34 10884.45 195.49 o 23 1 0 21840.53 22841.79 272.41 o 25 1 0 8382.33 9189.10 206.01 o 27 1 0 1655.93 1943.86 165.63 o 29 1 0 730.42 530.76 169.70 o 31 1 0 7672.50 7661.26 230.62 o 33 1 0 13091.91 11794.91 265.40 o 35 1 0 756.90 533.99 195.83 o 37 1 0 39726.46 36869.12 429.33 o 39 1 0 4634.46 4883.78 263.85 o 41 1 0 4761.12 4262.05 264.61 o 43 1 0 1207.31 758.00 236.75 o 45 1 0 690.87 213.15 315.80 o 47 1 0 1033.88 541.89 265.77 o 49 1 0 1421.14 929.81 276.67 o 51 1 0 277.76 135.42 462.99 o 53 1 0 2515.76 2083.22 292.43 o 55 1 0 1968.72 1020.96 303.85 o 57 1 0 132.73 -54.60 491.03 o 59 1 0 4708.10 4310.32 363.29 o 61 1 0 470.84 567.94 338.34 o 63 1 0 201.47 -245.32 325.00 o 65 1 0 547.39 235.95 421.89 o 6 2 0 678.32 576.51 82.38 o 8 2 0 34370.05 33857.97 1399.46 o 10 2 0 152859.11 153175.42 8539.03 o 12 2 0 5059.94 3965.18 404.55 o 14 2 0 33798.96 31737.23 1515.89 o 16 2 0 727229.00 709648.25 11012.91 o 18 2 0 38099.13 36769.10 1893.97 o 20 2 0 8950.26 9265.77 496.71 o 22 2 0 23728.46 23603.19 260.58 o 24 2 0 410.10 750.79 148.67 o 26 2 0 176590.97 167408.48 2317.82 o 28 2 0 16691.89 19631.42 446.29 o 30 2 0 9657.85 9450.90 238.43 o 32 2 0 14926.89 12451.63 266.36 o 34 2 0 3164.25 3005.09 213.72 o 36 2 0 72.18 -177.58 190.88 o 38 2 0 1387.24 1064.45 227.24 o 40 2 0 112.80 -228.12 220.94 o 42 2 0 4868.74 3752.34 257.31 o 44 2 0 2384.93 2334.63 431.45 o 46 2 0 27270.62 23984.36 433.02 o 48 2 0 359.33 817.64 549.10 o 50 2 0 89.18 -77.38 256.28 o 52 2 0 3370.18 2562.38 297.86 o 54 2 0 3387.42 2951.42 383.04 o 56 2 0 497.88 204.18 309.92 o 58 2 0 10439.45 10732.21 409.31 o 60 2 0 2651.97 3440.49 368.28 o 62 2 0 22275.15 23523.30 549.91 o 64 2 0 165.80 1924.49 451.00 o 1 3 0 6280.12 5974.29 431.76 o 3 3 0 10872.91 9182.10 101.93 o 5 3 0 5458.73 7267.24 1054.16 o 7 3 0 28928.07 35011.70 4974.16 o 9 3 0 20872.01 24213.12 199.66 o 11 3 0 72782.20 84888.05 4504.76 o 13 3 0 775.68 1429.11 93.18 o 15 3 0 1691.25 2123.67 435.90 o 17 3 0 58913.14 52734.13 2611.67 o 19 3 0 33776.56 31466.15 2251.80 o 21 3 0 17473.29 15479.89 612.30 o 23 3 0 1249.19 979.45 136.10 o 25 3 0 14232.90 13484.31 496.09 o 27 3 0 614.00 777.45 148.14 o 29 3 0 77579.02 73822.47 1270.96 o 31 3 0 14343.55 12851.06 331.51 o 33 3 0 7610.24 7339.84 441.35 o 35 3 0 1043.97 467.32 194.89 o 37 3 0 51.35 -292.14 199.39 o 39 3 0 5949.44 6019.39 271.71 o 41 3 0 4373.59 3959.42 256.91 o 43 3 0 246.70 -190.42 249.22 o 45 3 0 237.01 133.78 266.12 o 47 3 0 34159.91 30112.66 486.66 o 49 3 0 10.31 841.82 306.24 o 51 3 0 2323.85 2139.41 297.37 o 53 3 0 2590.62 2851.07 313.90 o 55 3 0 2594.99 2556.13 339.19 o 57 3 0 152.74 230.12 313.46 o 59 3 0 9482.10 8762.55 414.49 o 61 3 0 306.34 1226.82 360.84 o 63 3 0 1005.73 1288.51 393.30 o 65 3 0 1096.23 1625.98 411.84 o 0 4 0 707604.88 757359.56 8567.23 o 2 4 0 134636.56 147711.63 682.15 o 4 4 0 21856.94 30415.99 1230.58 o 6 4 0 137291.38 144849.77 19278.37 o 8 4 0 4822.06 6584.02 958.76 o 10 4 0 374579.91 380065.13 2919.76 o 12 4 0 3149.77 3350.51 272.66 o 14 4 0 35857.72 38751.03 1579.83 o 16 4 0 136180.20 152266.38 9957.21 o 18 4 0 14623.74 13564.69 821.22 o 20 4 0 61103.88 57030.86 2538.49 o 22 4 0 3812.63 3757.73 524.74 o 24 4 0 10471.37 8647.51 621.06 o 26 4 0 142.78 381.09 144.14 o 28 4 0 1298.02 1116.75 157.27 o 30 4 0 1058.82 1120.41 171.06 o 32 4 0 80229.66 72147.81 3792.12 o 34 4 0 5768.99 5513.13 254.90 o 36 4 0 4158.91 3688.72 273.91 o 38 4 0 3351.50 3662.97 271.91 o 40 4 0 45106.12 45168.91 528.32 o 42 4 0 52748.52 53400.94 571.12 o 44 4 0 43.03 1580.21 304.20 o 46 4 0 54648.57 54104.36 615.41 o 48 4 0 10897.97 11795.73 384.28 o 50 4 0 44286.83 44741.47 604.23 o 52 4 0 4131.44 4679.93 346.72 o 54 4 0 3.90 -358.61 312.40 o 56 4 0 329.20 247.68 322.78 o 58 4 0 4881.82 4927.80 379.22 o 60 4 0 5900.91 6197.26 417.29 o 62 4 0 70.63 530.13 375.32 o 64 4 0 10.40 367.42 385.67 o 1 5 0 2755.76 3749.69 406.39 o 3 5 0 4350.93 5141.71 356.45 o 5 5 0 81859.85 108279.22 3632.18 o 7 5 0 43020.91 43263.46 198.08 o 9 5 0 9484.88 13307.19 1945.28 o 11 5 0 2038.67 2277.91 227.66 o 13 5 0 328207.94 340127.00 796.20 o 15 5 0 7616.51 8664.14 649.21 o 17 5 0 18919.62 21740.87 1200.58 o 19 5 0 2638.06 3763.64 351.46 o 21 5 0 1313.98 1397.83 129.35 o 23 5 0 52467.41 51543.80 2750.89 o 25 5 0 2294.70 2267.73 255.43 o 27 5 0 3010.84 3179.56 184.61 o 29 5 0 19977.48 18547.10 746.87 o 31 5 0 42815.05 39749.62 1629.08 o 33 5 0 6764.15 6183.03 291.93 o 35 5 0 6624.80 7255.44 303.35 o 37 5 0 6046.50 5919.87 295.73 o 39 5 0 10.56 85.96 254.00 o 41 5 0 37522.54 34728.91 494.08 o 43 5 0 1321.66 1551.16 291.69 o 45 5 0 6601.78 6474.02 329.02 o 47 5 0 105.12 -184.83 282.11 o 49 5 0 4456.85 3566.67 345.69 o 51 5 0 1120.60 1406.58 306.98 o 53 5 0 4930.09 4014.79 361.53 o 55 5 0 1232.42 1393.42 331.19 o 57 5 0 5693.32 5233.87 649.35 o 59 5 0 13243.98 14369.17 1217.63 o 61 5 0 69.66 647.89 384.82 o 63 5 0 363.37 126.96 424.48 o 0 6 0 33711.31 43259.79 4188.65 o 2 6 0 4638.64 4095.55 425.43 o 4 6 0 9458.08 9270.53 505.69 o 6 6 0 1493.19 2500.23 182.73 o 8 6 0 1334.43 1330.75 97.45 o 10 6 0 22665.72 25217.42 307.60 o 12 6 0 728.16 424.35 116.63 o 14 6 0 6571.21 5853.92 178.25 o 16 6 0 14134.89 18225.13 1441.23 o 18 6 0 50342.27 57513.55 4894.24 o 20 6 0 66.57 222.51 119.25 o 22 6 0 3802.13 3579.88 149.80 o 24 6 0 59100.35 53927.86 2476.14 o 26 6 0 13497.10 11837.81 512.09 o 28 6 0 5587.84 5241.51 596.67 o 30 6 0 757.85 583.92 444.08 o 32 6 0 1406.62 1073.35 208.19 o 34 6 0 4533.38 3663.29 222.40 o 36 6 0 144.72 246.82 212.20 o 38 6 0 5697.12 5886.02 257.54 o 40 6 0 619.74 549.34 315.06 o 42 6 0 707.54 814.65 290.94 o 44 6 0 392.99 -268.23 277.16 o 46 6 0 3220.39 2839.04 326.15 o 48 6 0 24.83 -197.20 303.40 o 50 6 0 181.48 -73.62 311.94 o 52 6 0 1769.44 1319.57 335.85 o 54 6 0 1639.43 1265.36 337.26 o 56 6 0 1706.94 1935.05 361.63 o 58 6 0 5064.30 5890.20 409.94 o 60 6 0 13.70 -284.83 359.49 o 62 6 0 0.27 -143.33 380.72 o 1 7 0 3.09 80.40 116.53 o 3 7 0 113899.97 123139.11 393.13 o 5 7 0 1547.09 1212.02 153.65 o 7 7 0 1568.01 2108.81 115.29 o 9 7 0 130.05 331.66 85.93 o 11 7 0 573.45 435.72 113.10 o 13 7 0 56531.45 64318.86 1332.37 o 15 7 0 2631.77 3630.65 142.32 o 17 7 0 13692.25 16168.89 321.96 o 19 7 0 1205.71 1554.09 238.34 o 21 7 0 32573.84 36442.90 2444.44 o 23 7 0 8653.45 9530.75 792.96 o 25 7 0 16077.30 17755.63 1018.95 o 27 7 0 6.41 -74.75 133.96 o 29 7 0 13290.41 14019.16 453.15 o 31 7 0 2085.96 1820.02 221.24 o 33 7 0 4014.18 3366.41 236.17 o 35 7 0 57.11 109.50 220.31 o 37 7 0 4313.01 3242.43 243.14 o 39 7 0 2704.09 2521.86 257.78 o 41 7 0 1044.08 828.52 374.90 o 43 7 0 4263.80 4039.66 273.76 o 45 7 0 319.73 84.75 284.09 o 47 7 0 643.68 289.30 305.66 o 49 7 0 944.41 869.32 315.27 o 51 7 0 1215.45 1019.06 336.09 o 53 7 0 488.02 -503.13 336.04 o 55 7 0 568.72 266.48 334.46 o 57 7 0 15360.92 16035.52 681.19 o 59 7 0 4085.07 4648.44 640.12 o 0 8 0 13241.95 13610.36 1737.79 o 2 8 0 118459.97 114315.39 405.25 o 4 8 0 56282.63 53257.37 291.69 o 6 8 0 14.15 187.80 93.26 o 8 8 0 70447.91 66510.23 372.87 o 10 8 0 6123.09 6337.69 441.61 o 12 8 0 7161.36 7877.28 627.53 o 14 8 0 692.87 1264.61 239.32 o 16 8 0 4043.81 5409.25 160.15 o 18 8 0 19264.42 17257.97 585.88 o 20 8 0 10039.04 11937.20 750.33 o 22 8 0 5853.30 6998.75 322.25 o 24 8 0 492.04 758.50 153.05 o 26 8 0 17974.45 18944.33 1029.25 o 28 8 0 3911.40 3724.09 379.23 o 30 8 0 2938.37 2750.46 230.17 o 32 8 0 48.45 -324.81 216.54 o 34 8 0 3390.66 2706.23 358.28 o 36 8 0 8.79 -148.37 227.67 o 38 8 0 7570.63 7487.71 804.29 o 40 8 0 18901.44 18164.97 1371.64 o 42 8 0 2957.40 3051.57 432.86 o 44 8 0 295.63 572.33 246.47 o 46 8 0 8677.07 8268.03 489.51 o 48 8 0 6013.76 5778.59 364.19 o 50 8 0 3527.48 3493.54 350.69 o 52 8 0 2637.78 3092.66 371.26 o 54 8 0 2740.15 2917.12 371.17 o 56 8 0 1243.53 942.67 368.91 o 58 8 0 653.18 664.80 394.75 o 1 9 0 165.78 38.43 145.79 o 3 9 0 62.32 -135.13 148.97 o 5 9 0 65418.52 62154.31 534.63 o 7 9 0 50963.03 47829.78 2308.35 o 9 9 0 2996.99 2786.67 224.04 o 11 9 0 25240.66 22027.60 214.26 o 13 9 0 1721.84 1258.57 165.08 o 15 9 0 23389.45 20802.43 216.29 o 17 9 0 8781.90 8110.45 538.67 o 19 9 0 3785.13 5078.12 374.72 o 21 9 0 21145.10 24009.26 1405.67 o 23 9 0 2166.33 2128.05 289.14 o 25 9 0 40401.78 38655.91 1569.00 o 27 9 0 4761.96 5564.61 233.33 o 29 9 0 8680.61 9579.89 396.82 o 31 9 0 13250.27 12760.53 634.61 o 33 9 0 133.35 197.17 219.36 o 35 9 0 4582.71 4224.23 334.46 o 37 9 0 3460.32 3258.29 267.93 o 39 9 0 8469.65 6732.44 398.03 o 41 9 0 5215.68 4870.94 300.15 o 43 9 0 2288.84 2248.42 281.13 o 45 9 0 2065.35 1934.55 293.86 o 47 9 0 1326.10 1448.32 302.07 o 49 9 0 2132.43 2463.54 368.67 o 51 9 0 17525.22 18099.11 599.47 o 53 9 0 351.78 508.03 362.93 o 55 9 0 318.04 278.77 458.34 o 57 9 0 5147.29 3988.58 406.87 o 0 10 0 20314.67 22400.61 2370.79 o 2 10 0 23.26 15.28 163.52 o 4 10 0 9433.14 9154.86 739.57 o 6 10 0 20547.87 20854.55 227.50 o 8 10 0 13799.77 18002.90 405.25 o 10 10 0 2573.21 3144.53 217.52 o 12 10 0 3276.71 2746.12 190.56 o 14 10 0 5437.66 5445.07 533.42 o 16 10 0 23968.91 23326.53 389.52 o 18 10 0 3436.08 3954.94 385.04 o 20 10 0 6054.45 6102.43 586.47 o 22 10 0 7.96 213.39 198.92 o 24 10 0 9081.15 9084.24 419.18 o 26 10 0 64.14 329.44 217.86 o 28 10 0 48.72 62.78 217.24 o 30 10 0 3281.15 2860.84 406.40 o 32 10 0 506.88 416.87 232.88 o 34 10 0 1946.99 1575.42 261.35 o 36 10 0 8925.82 8251.85 478.37 o 38 10 0 1433.92 1263.17 269.30 o 40 10 0 5579.09 5188.48 311.62 o 42 10 0 2343.10 1495.23 298.78 o 44 10 0 1050.04 971.58 273.14 o 46 10 0 738.29 397.23 295.12 o 48 10 0 1671.67 1427.91 321.96 o 50 10 0 5112.38 4650.05 354.54 o 52 10 0 2641.44 2882.57 384.82 o 54 10 0 2647.64 2350.55 383.54 o 1 11 0 565.22 297.07 200.69 o 3 11 0 1077.69 1025.74 216.28 o 5 11 0 136.03 80.04 212.40 o 7 11 0 16774.94 20850.47 448.55 o 9 11 0 8298.07 8317.09 697.80 o 11 11 0 23546.13 27583.39 1062.01 o 13 11 0 19.59 -129.32 239.24 o 15 11 0 56.41 -37.88 220.10 o 17 11 0 8037.51 8161.51 603.91 o 19 11 0 1860.28 2651.85 377.35 o 21 11 0 517.66 912.90 247.04 o 23 11 0 5020.59 5416.11 288.23 o 25 11 0 87.60 169.68 247.99 o 27 11 0 5934.82 6537.41 714.67 o 29 11 0 6217.53 7285.95 735.67 o 31 11 0 4931.12 4604.16 331.81 o 33 11 0 1.40 -181.27 262.72 o 35 11 0 5751.62 6077.25 552.05 o 37 11 0 2933.89 2561.26 299.62 o 39 11 0 68.36 -301.01 272.29 o 41 11 0 10093.84 8883.12 411.66 o 43 11 0 1451.89 1339.48 299.05 o 45 11 0 2423.06 1471.41 316.73 o 47 11 0 140.21 -7.56 305.58 o 49 11 0 1730.53 1487.89 331.59 o 51 11 0 48.18 -548.17 365.44 o 0 12 0 47725.73 57328.20 684.56 o 2 12 0 2552.36 4935.19 351.72 o 4 12 0 4488.92 5042.63 364.89 o 6 12 0 82.00 -394.36 297.28 o 8 12 0 9081.53 9372.67 471.45 o 10 12 0 717.64 418.42 305.03 o 12 12 0 17017.65 20775.62 481.79 o 14 12 0 27.93 125.65 291.10 o 16 12 0 617.70 1160.90 244.31 o 18 12 0 2365.50 2239.37 252.87 o 20 12 0 2.31 170.68 363.07 o 22 12 0 4295.86 3725.53 285.66 o 24 12 0 6923.56 5949.51 966.60 o 26 12 0 74.14 29.13 262.67 o 28 12 0 6450.94 5520.34 322.90 o 30 12 0 8189.29 7999.73 641.72 o 32 12 0 5860.33 4900.61 330.17 o 34 12 0 1123.98 1044.16 293.18 o 36 12 0 2600.85 2500.40 333.07 o 38 12 0 586.00 372.11 303.56 o 40 12 0 3154.38 2469.51 327.95 o 42 12 0 6236.36 6073.71 551.06 o 44 12 0 643.10 535.51 314.94 o 46 12 0 1988.92 1555.41 329.72 o 48 12 0 7.66 -291.31 323.06 o 1 13 0 4320.52 5253.69 386.44 o 3 13 0 5353.04 6402.18 394.42 o 5 13 0 257.32 378.58 316.48 o 7 13 0 627.05 106.90 319.93 o 9 13 0 19134.19 22317.19 542.19 o 11 13 0 2529.78 3411.90 347.75 o 13 13 0 20846.62 27307.68 551.05 o 15 13 0 34844.82 41064.74 619.93 o 17 13 0 14.52 319.41 301.04 o 19 13 0 65.56 -5.69 321.30 o 21 13 0 561.31 547.89 333.30 o 23 13 0 12692.29 14803.55 464.75 o 25 13 0 30347.70 34826.76 608.11 o 27 13 0 5528.72 6497.30 404.74 o 29 13 0 6465.03 6429.40 399.57 o 31 13 0 6025.87 5756.28 373.13 o 33 13 0 960.30 933.62 356.57 o 35 13 0 9640.18 8967.33 1096.51 o 37 13 0 258.73 405.26 320.48 o 39 13 0 350.43 101.70 311.07 o 41 13 0 880.11 346.51 332.62 o 43 13 0 1614.30 1219.41 330.63 o 45 13 0 1830.48 1673.49 355.15 o 0 14 0 1565.02 1247.01 363.83 o 2 14 0 1947.08 2051.24 363.36 o 4 14 0 6891.50 7471.79 413.36 o 6 14 0 2359.97 2273.37 373.08 o 8 14 0 53.12 215.47 335.11 o 10 14 0 3987.68 4091.94 387.62 o 12 14 0 6301.15 6843.15 410.61 o 14 14 0 1700.78 1679.62 364.51 o 16 14 0 2774.95 3732.96 392.42 o 18 14 0 897.78 510.31 347.19 o 20 14 0 914.62 1734.64 354.49 o 22 14 0 2568.68 3219.53 365.83 o 24 14 0 3.65 64.43 330.85 o 26 14 0 1423.34 1505.39 379.73 o 28 14 0 12.19 278.12 365.59 o 30 14 0 266.89 -14.02 353.62 o 32 14 0 41.47 -64.80 342.79 o 34 14 0 398.81 -87.53 365.86 o 36 14 0 2792.30 2012.19 353.55 o 38 14 0 681.53 677.16 351.27 o 40 14 0 169.65 -332.10 348.69 o 1 15 0 9730.97 12160.95 505.98 o 3 15 0 2897.56 4345.32 623.20 o 5 15 0 7123.69 8019.16 456.21 o 7 15 0 7403.37 8757.78 455.85 o 9 15 0 2379.68 2573.90 397.62 o 11 15 0 10499.44 12182.58 499.30 o 13 15 0 474.96 1272.94 377.80 o 15 15 0 3812.71 4662.37 411.44 o 17 15 0 12892.83 14168.99 510.13 o 19 15 0 6103.33 6938.52 445.05 o 21 15 0 6678.97 7042.96 444.77 o 23 15 0 145.67 261.49 363.40 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