data_8 _shelx_title ' calais_pgj_5 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 570.22 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7501 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1741 _cell_length_b 11.1922 _cell_length_c 11.4596 _cell_angle_alpha 83.990 _cell_angle_beta 80.777 _cell_angle_gamma 69.147 _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 0 0 -2 99076.38 105626.61 260.78 o 0 0 4 8053.46 8320.71 199.23 o 0 0 -5 27246.09 27822.93 240.09 o 0 0 6 757.75 981.88 204.80 o 0 0 -7 34861.50 35023.11 286.37 o 0 0 8 3960.32 4064.99 321.41 o 0 0 9 4248.83 4373.50 353.62 o 0 0 10 1172.36 1424.01 636.31 o 0 0 -11 846.89 1055.35 344.64 o 0 0 -12 750.82 745.85 303.60 o 0 0 13 4050.30 4254.27 601.78 o 0 0 -14 640.59 738.43 407.65 o 0 0 15 604.50 515.53 1277.44 o 0 -1 14 3957.92 3293.18 1421.53 o 0 -1 13 666.13 608.58 373.30 o 0 1 -12 7848.64 7350.73 758.54 o 0 1 -11 770.66 667.33 262.99 o 0 -1 10 6011.60 5891.08 330.45 o 0 -1 9 5684.04 5706.85 207.83 o 0 -1 8 30860.89 28840.72 427.48 o 0 -1 7 11644.09 11654.19 1249.86 o 0 -1 6 6856.89 6787.69 168.35 o 0 -1 5 5031.79 4314.26 573.02 o 0 -1 4 3011.01 2868.34 87.19 o 0 1 -3 6163.82 6414.41 173.20 o 0 1 -2 16634.80 17103.21 96.05 o 0 -1 1 3968.45 4263.65 150.24 o 0 -1 -1 38550.47 41040.36 179.97 o 0 1 2 849.88 838.84 50.60 o 0 -1 -3 59941.31 62459.14 209.76 o 0 -1 -4 4124.22 4222.05 84.69 o 0 -1 -5 148924.14 150669.52 485.95 o 0 1 6 10175.40 10145.67 176.43 o 0 1 7 30198.39 29677.92 343.72 o 0 1 8 25309.86 22584.52 1619.43 o 0 -1 -9 751.26 1020.76 313.04 o 0 -1 -10 27108.74 26524.00 476.67 o 0 -1 -11 3851.61 3667.05 513.06 o 0 1 12 21531.14 20787.88 473.57 o 0 1 13 2159.91 2135.19 373.76 o 0 -1 -14 3142.59 3083.68 787.42 o 0 1 15 863.53 833.92 448.56 o 0 -2 14 5047.81 4773.37 482.82 o 0 2 -13 781.23 1285.71 1114.38 o 0 -2 12 3182.20 3167.52 354.47 o 0 -2 11 1785.45 1838.22 584.90 o 0 -2 10 3306.45 3284.09 231.48 o 0 2 -9 10229.86 9987.45 361.11 o 0 -2 8 309.45 289.39 189.81 o 0 2 -7 38308.41 35767.55 502.54 o 0 -2 6 573.51 210.07 905.33 o 0 2 -5 351.28 324.66 102.68 o 0 -2 4 6913.20 7131.36 365.63 o 0 2 -3 3328.85 3330.72 87.30 o 0 2 -2 131805.16 134316.77 495.88 o 0 2 -1 2836.21 3121.13 63.59 o 0 2 0 36576.01 37229.70 136.59 o 0 -2 -1 791.05 841.92 53.76 o 0 2 2 5028.38 5360.54 101.28 o 0 -2 -3 351.02 410.11 65.88 o 0 2 4 6737.01 6930.87 127.04 o 0 -2 -5 13571.19 13830.95 149.88 o 0 2 6 21508.84 21983.25 266.12 o 0 2 7 103.37 116.31 136.36 o 0 -2 -8 4970.94 4963.02 253.47 o 0 2 9 8812.60 8357.37 376.93 o 0 2 10 7774.01 7273.44 446.62 o 0 -2 -11 28188.69 27610.06 497.36 o 0 -2 -12 5460.04 5293.78 326.01 o 0 2 13 13052.58 12779.99 503.59 o 0 2 14 37.00 74.74 393.85 o 0 2 15 6204.22 5732.67 1026.33 o 0 3 -14 700.19 916.19 2166.75 o 0 -3 13 2315.62 2107.34 405.51 o 0 -3 12 1337.01 1176.84 954.02 o 0 3 -11 14.19 72.05 301.74 o 0 -3 10 5542.40 5875.35 657.87 o 0 -3 9 1270.24 1281.41 217.22 o 0 -3 8 2876.25 2749.66 294.58 o 0 3 -7 372.03 403.87 133.00 o 0 -3 6 1246.56 1137.79 223.83 o 0 -3 5 10330.06 10580.24 993.31 o 0 3 -4 10469.26 10475.65 146.67 o 0 -3 3 1549.01 1489.46 334.32 o 0 3 -2 35999.22 36889.66 161.88 o 0 -3 1 8071.67 8269.95 130.42 o 0 -3 0 3020.61 3218.50 78.00 o 0 -3 -1 274.21 371.94 89.80 o 0 3 2 71.01 113.67 70.27 o 0 -3 -3 162207.12 167632.44 462.19 o 0 3 4 55.58 126.64 78.22 o 0 3 5 72798.77 76480.88 373.71 o 0 3 6 914.27 957.42 110.68 o 0 -3 -7 1622.88 1551.19 176.19 o 0 -3 -8 5347.86 4945.54 195.46 o 0 3 9 8149.04 7968.49 318.93 o 0 3 10 21132.72 20196.39 453.03 o 0 3 11 2181.19 2169.87 421.85 o 0 -3 -12 2513.91 2393.65 384.95 o 0 -3 -13 574.53 672.80 341.84 o 0 3 14 996.94 1154.87 517.34 o 0 -4 14 5864.65 5862.69 581.89 o 0 -4 13 1735.65 1218.39 1676.57 o 0 -4 12 2559.35 2623.70 387.18 o 0 4 -11 2577.79 2422.27 1004.84 o 0 4 -10 1261.73 1519.14 289.00 o 0 4 -9 13547.34 13085.14 670.37 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548.59 435.92 155.56 o 0 5 -4 45324.89 45908.98 850.64 o 0 -5 3 1663.40 1692.69 137.02 o 0 -5 2 2244.65 2328.50 113.85 o 0 5 -1 1780.26 1984.32 177.23 o 0 5 0 2339.93 2216.60 107.27 o 0 5 1 31914.20 31676.22 208.27 o 0 5 2 469.80 449.80 98.72 o 0 -5 -3 35120.76 35662.69 277.53 o 0 5 4 81.41 111.10 111.35 o 0 -5 -5 871.78 684.41 116.95 o 0 5 6 432.61 444.22 125.47 o 0 -5 -7 801.28 722.24 180.98 o 0 5 8 7873.49 7741.94 237.51 o 0 -5 -9 11907.58 12291.72 326.05 o 0 -5 -10 4945.58 4629.94 374.38 o 0 5 11 542.10 913.40 365.34 o 0 5 12 1950.82 1784.30 451.77 o 0 -5 -13 176.23 497.75 504.53 o 0 5 14 7066.21 6249.87 565.43 o 0 -6 13 2184.12 381.99 2131.57 o 0 6 -12 3048.28 2974.00 499.64 o 0 -6 11 4389.83 3498.13 1242.83 o 0 6 -10 2829.75 2791.07 378.36 o 0 -6 9 10071.85 9243.42 1165.03 o 0 -6 8 1271.51 1166.69 245.11 o 0 -6 7 12778.83 12610.48 457.85 o 0 6 -6 117.73 231.70 197.01 o 0 -6 5 19649.44 19451.88 481.30 o 0 -6 4 844.45 958.63 180.00 o 0 -6 3 4345.77 4096.90 411.25 o 0 6 -2 336.47 323.33 109.94 o 0 -6 1 81.67 88.28 107.62 o 0 -6 0 793.31 910.96 151.75 o 0 6 1 25599.08 25271.24 178.68 o 0 6 2 2265.49 2351.95 126.48 o 0 6 3 780.58 818.15 113.83 o 0 6 4 1600.93 1692.42 163.03 o 0 -6 -5 0.33 66.50 147.54 o 0 6 6 14275.26 13920.77 279.48 o 0 6 7 246.68 230.62 165.57 o 0 -6 -8 35617.20 35938.22 513.04 o 0 -6 -9 4249.99 3669.50 529.47 o 0 -6 -10 1082.47 1068.73 348.23 o 0 6 11 1012.05 937.71 424.76 o 0 -6 -12 2407.63 2363.08 430.02 o 0 -6 -13 9121.77 8679.97 555.46 o 0 -7 12 459.15 772.29 1597.50 o 0 -7 11 7734.01 7601.16 515.66 o 0 -7 10 2277.86 1529.77 1227.84 o 0 -7 9 1722.95 1830.04 369.08 o 0 -7 8 7774.96 6507.09 1142.39 o 0 -7 7 2675.14 2955.08 295.79 o 0 -7 6 37696.27 38379.98 828.64 o 0 7 -5 4463.29 4469.67 251.83 o 0 7 -4 29841.37 29694.82 669.17 o 0 7 -3 1405.68 1386.26 181.86 o 0 7 -2 29133.30 28523.39 710.75 o 0 7 -1 3340.45 3426.02 138.27 o 0 -7 0 22899.86 23219.25 802.71 o 0 7 1 39077.61 37721.80 257.80 o 0 7 2 1657.97 1567.00 120.58 o 0 7 3 4943.29 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515.64 o 10 11 6 6319.75 6329.46 565.43 o 10 12 1 1955.13 2304.60 576.41 o 10 12 3 1473.51 1541.74 564.09 o 10 12 5 1596.73 1648.87 562.11 o 11 -1 0 173.30 383.80 502.33 o 11 -1 2 4.63 120.94 504.31 o 11 0 -1 3265.63 3302.36 525.21 o 11 0 1 4378.55 4458.54 528.65 o 11 0 3 4013.16 3883.55 470.16 o 11 0 5 526.42 609.18 458.87 o 11 1 -3 3688.83 3805.70 572.97 o 11 1 0 318.53 606.51 497.10 o 11 1 2 834.14 1071.38 469.88 o 11 1 4 4601.46 5101.36 487.86 o 11 1 6 7686.63 7890.31 544.06 o 11 2 -2 139.76 567.96 548.17 o 11 2 1 2103.53 1932.07 510.31 o 11 2 3 11.50 169.06 440.34 o 11 2 5 1065.13 1427.64 470.79 o 11 2 7 3057.67 3488.56 503.28 o 11 3 -3 2863.61 2967.75 509.50 o 11 3 -1 1624.42 1832.64 550.61 o 11 3 2 2895.19 2893.35 521.34 o 11 3 4 3510.57 3718.27 480.10 o 11 3 6 2859.76 3028.08 472.75 o 11 3 8 14.61 227.60 528.01 o 11 4 -4 392.98 160.98 496.28 o 11 4 -2 1.25 -31.90 492.20 o 11 4 0 1883.34 1682.21 524.07 o 11 4 3 1553.33 1417.41 483.64 o 11 4 5 933.14 803.10 472.54 o 11 4 7 2466.52 2365.76 457.63 o 11 5 -3 1157.07 1358.27 452.34 o 11 5 -1 3037.06 3289.51 551.99 o 11 5 1 1394.54 1273.95 511.17 o 11 5 4 2454.59 2620.67 465.70 o 11 5 6 453.47 559.31 477.44 o 11 5 8 924.07 769.38 447.62 o 11 6 -4 260.10 653.20 452.90 o 11 6 -2 139.55 430.12 461.23 o -11 -6 0 3499.10 3742.85 544.86 o 11 6 2 2777.11 2885.28 512.51 o 11 6 5 639.90 701.68 451.38 o 11 6 7 2294.16 2357.18 501.80 o 11 7 -3 4770.24 5360.23 488.61 o 11 7 -1 2360.17 3191.36 510.90 o 11 7 1 147.36 82.77 502.82 o 11 7 3 942.43 1138.52 453.06 o 11 7 4 1222.89 1425.71 452.91 o 11 7 6 719.16 911.06 440.47 o 11 7 8 529.08 644.52 444.57 o 11 8 -2 6531.96 8313.73 596.37 o 11 8 0 5384.09 6839.66 576.32 o 11 8 2 5517.41 6824.66 491.27 o 11 8 5 583.13 808.88 450.36 o 11 8 7 1345.88 1316.45 511.83 o 11 9 -1 631.66 1047.52 591.84 o 11 9 1 1577.47 2149.56 568.90 o 11 9 3 8457.64 9694.34 593.62 o 11 9 6 427.95 669.31 503.97 o 11 10 0 1593.39 1784.50 608.44 o 11 10 2 1010.59 936.83 538.72 o -11 -10 -4 624.23 1134.29 501.77 o 12 3 1 2118.17 2200.69 637.63 o 12 3 3 12.21 359.75 535.95 o 12 4 2 799.77 775.49 552.02 o 12 4 4 2373.92 2620.77 570.19 o 12 5 0 1496.50 1540.76 631.83 o 12 5 3 342.74 385.90 509.88 o 12 5 5 118.19 -49.34 512.69 o 12 6 1 1360.13 1037.24 552.22 o 12 6 4 2762.63 3041.32 571.31 o 12 7 2 5699.06 6306.56 568.65 o