# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' irphen2Cl2PF6' _shelx_refln_list_code 4 _shelx_F_calc_maximum 478.21 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7701 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 16.3402 _cell_length_b 12.6790 _cell_length_c 12.9870 _cell_angle_alpha 90.000 _cell_angle_beta 103.321 _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 20932.18 27534.98 73.05 o 4 0 0 71450.48 82665.64 237.08 o 6 0 0 28508.12 33729.15 541.81 o 8 0 0 72559.84 73452.12 358.36 o 10 0 0 106002.66 107510.36 1226.24 o 12 0 0 32915.71 33898.42 1187.02 o 14 0 0 7066.34 5857.85 955.64 o 16 0 0 13201.21 11180.13 806.01 o 18 0 0 8838.25 6516.42 1929.86 o 20 0 0 6504.68 7195.92 564.36 o 1 1 0 53945.32 30398.38 2890.07 o 3 1 0 79815.51 75530.20 662.36 o 5 1 0 241.68 309.60 146.03 o 7 1 0 15217.84 14664.87 712.72 o 9 1 0 19950.11 18742.78 517.13 o 11 1 0 12231.59 12075.85 188.01 o 13 1 0 2837.55 2814.95 169.92 o 15 1 0 583.03 558.38 152.17 o 17 1 0 1423.68 1386.44 147.17 o 19 1 0 3548.87 3531.82 795.35 o 0 2 0 228689.22 233031.84 8874.99 o 2 2 0 30519.81 26875.54 641.00 o 4 2 0 33770.37 29316.47 428.22 o 6 2 0 20688.00 17332.87 89.40 o 8 2 0 22320.12 22383.15 285.47 o 10 2 0 7352.38 7598.57 189.57 o 12 2 0 19892.11 18592.40 1518.47 o 14 2 0 8023.68 6496.03 2114.46 o 16 2 0 9790.87 10662.48 772.83 o 18 2 0 968.89 969.58 279.39 o 20 2 0 1167.10 2368.22 383.18 o 1 3 0 51726.72 58872.59 559.65 o 3 3 0 223938.70 235041.33 1100.78 o 5 3 0 150204.20 155614.31 883.26 o 7 3 0 36936.38 37990.32 401.66 o 9 3 0 32095.78 33679.19 263.87 o 11 3 0 18730.90 18726.75 235.05 o 13 3 0 30457.59 30549.26 328.23 o 15 3 0 19432.29 17698.53 1016.91 o 17 3 0 6718.82 5420.45 768.67 o 19 3 0 4990.16 4036.50 509.45 o 0 4 0 5930.55 5702.13 233.42 o 2 4 0 123.28 400.51 258.84 o 4 4 0 13673.44 13655.46 228.90 o 6 4 0 40600.05 40024.61 487.34 o 8 4 0 710.36 836.33 258.00 o 10 4 0 3694.90 4200.70 158.87 o 12 4 0 386.95 919.80 264.49 o 14 4 0 2108.04 2182.01 147.29 o 16 4 0 842.91 813.98 171.17 o 18 4 0 224.45 366.24 369.91 o 20 4 0 6.51 534.40 281.75 o 1 5 0 32403.55 31411.08 293.64 o 3 5 0 39553.12 37657.58 540.18 o 5 5 0 83160.27 84528.03 1636.21 o 7 5 0 7506.29 7117.51 126.94 o 9 5 0 22265.74 22321.01 267.90 o 11 5 0 13167.96 13105.88 198.21 o 13 5 0 13509.05 13522.94 385.46 o 15 5 0 10584.59 11232.16 354.65 o 17 5 0 4931.08 5312.07 947.71 o 19 5 0 3353.15 2644.49 459.81 o 0 6 0 39783.04 40060.04 817.59 o 2 6 0 47778.96 46274.41 990.00 o 4 6 0 28115.77 28810.39 479.92 o 6 6 0 81089.77 79914.58 645.79 o 8 6 0 14212.39 15073.11 177.84 o 10 6 0 18100.53 18222.79 180.95 o 12 6 0 9868.36 10044.45 436.06 o 14 6 0 12163.44 13308.23 333.56 o 16 6 0 8534.56 8433.06 373.37 o 18 6 0 4283.85 3886.54 594.84 o 1 7 0 684.75 328.19 284.79 o 3 7 0 18.91 433.19 179.81 o 5 7 0 416.33 594.98 169.66 o 7 7 0 183.93 469.12 297.16 o 9 7 0 46.64 53.48 362.38 o 11 7 0 595.03 844.93 209.05 o 13 7 0 31.36 434.54 260.91 o 15 7 0 49.43 536.88 255.52 o 17 7 0 327.09 470.43 312.57 o 0 8 0 62803.57 60001.57 426.62 o 2 8 0 34499.27 34623.35 591.61 o 4 8 0 10380.30 10318.55 150.28 o 6 8 0 23231.14 23487.74 265.27 o 8 8 0 21050.12 20062.19 446.09 o 10 8 0 24887.36 24154.95 490.34 o 12 8 0 9517.72 8687.63 412.40 o 14 8 0 6318.55 5599.03 256.87 o 16 8 0 4293.78 3977.86 716.12 o 18 8 0 7678.63 6897.88 1565.95 o 1 9 0 24120.09 22307.43 212.62 o 3 9 0 9789.12 8785.33 335.99 o 5 9 0 4351.11 4443.41 226.15 o 7 9 0 5932.11 5585.33 290.73 o 9 9 0 18405.50 18525.29 740.83 o 11 9 0 11091.75 12173.23 529.92 o 13 9 0 2078.52 2283.61 167.33 o 15 9 0 1454.39 1488.64 773.06 o 17 9 0 1673.15 1795.68 272.91 o 0 10 0 270.35 344.90 327.86 o 2 10 0 3491.79 3706.28 184.64 o 4 10 0 6313.05 5685.72 306.50 o 6 10 0 7205.70 7397.74 192.35 o 8 10 0 204.68 531.66 331.93 o 10 10 0 585.09 132.37 217.55 o 12 10 0 841.16 616.00 208.80 o 14 10 0 3910.09 4068.06 319.77 o 16 10 0 887.82 1379.87 330.78 o 1 11 0 11151.14 10574.02 413.80 o 3 11 0 23482.08 23058.66 411.47 o 5 11 0 21955.32 20639.75 316.89 o 7 11 0 13009.36 13269.58 374.73 o 9 11 0 7647.08 7897.55 438.35 o 11 11 0 6097.48 6448.07 534.25 o 13 11 0 9190.87 9523.41 710.92 o 15 11 0 7187.71 8321.58 362.69 o 0 12 0 1818.75 1665.74 332.97 o 2 12 0 401.65 445.20 247.08 o 4 12 0 5049.51 5606.88 414.84 o 6 12 0 3811.97 3494.10 282.43 o 8 12 0 1594.34 1194.24 221.12 o 10 12 0 193.91 307.99 286.36 o 12 12 0 1363.64 1601.02 398.75 o 14 12 0 1126.39 1171.38 527.20 o 1 13 0 8620.07 8385.85 218.83 o 3 13 0 4719.81 4230.70 329.97 o 5 13 0 2845.40 2709.08 305.95 o 7 13 0 3534.26 3371.73 218.20 o 9 13 0 4704.86 4704.67 230.70 o 11 13 0 3176.96 2604.94 279.86 o 0 14 0 13048.42 11932.06 363.44 o 2 14 0 6781.60 6390.55 254.29 o 4 14 0 7712.60 7737.79 281.38 o 6 14 0 6146.81 5103.40 236.58 o 8 14 0 6397.54 6442.66 290.00 o 10 14 0 5614.36 5423.54 894.79 o 1 15 0 12.37 684.30 325.04 o 3 15 0 106.25 -65.34 282.52 o 5 15 0 36.59 220.76 302.96 o 7 15 0 29.21 30.64 307.00 o 0 16 0 9069.15 10495.55 668.58 o 2 16 0 4132.22 4241.19 241.77 o 4 16 0 4685.47 5167.86 424.76 o -19 1 1 8046.75 8778.56 596.97 o -17 1 1 7489.94 6344.43 562.84 o -15 1 1 12836.89 12846.71 273.62 o -13 1 1 12365.21 11041.37 785.91 o -11 1 1 42125.07 40061.73 982.01 o -9 1 1 42073.68 40971.96 258.78 o -7 1 1 35335.64 32841.57 165.22 o -5 1 1 24430.63 22821.03 221.59 o -3 1 1 159787.97 148117.89 6887.75 o -1 1 1 109854.43 106259.75 474.57 o 1 1 1 149805.36 150954.81 616.55 o 3 1 1 1218.07 1364.50 75.51 o 5 1 1 28188.63 29860.93 437.11 o 7 1 1 50526.14 54328.61 743.44 o 9 1 1 75584.31 77438.20 919.88 o 11 1 1 12274.31 12310.87 166.18 o 13 1 1 15610.31 15528.79 439.14 o 15 1 1 6325.83 6026.37 520.18 o 17 1 1 6961.17 6372.34 747.03 o 19 1 1 3831.94 3171.32 589.62 o -20 2 1 5174.37 5465.36 664.31 o -18 2 1 6852.40 6923.89 520.66 o -16 2 1 3809.77 3105.98 219.32 o -14 2 1 8192.42 8196.63 524.46 o -12 2 1 15917.61 16300.37 276.89 o -10 2 1 13773.80 13391.86 202.37 o -8 2 1 59500.45 60541.75 379.19 o -6 2 1 5115.40 5204.27 399.42 o -4 2 1 90885.25 98930.38 175.80 o -2 2 1 32773.55 35477.70 548.82 o 0 2 1 22196.74 23809.49 482.55 o 2 2 1 92596.73 97042.80 2079.92 o 4 2 1 9266.61 10114.18 151.92 o 6 2 1 53266.14 54429.91 782.21 o 8 2 1 13646.26 13096.86 175.81 o 10 2 1 26673.25 26300.00 373.29 o 12 2 1 17546.58 17417.42 426.91 o 14 2 1 2986.29 3405.27 221.78 o 16 2 1 4288.47 3843.70 395.51 o 18 2 1 6890.19 6607.36 412.48 o 20 2 1 3486.88 3888.34 483.52 o -19 3 1 282.03 1264.81 319.59 o -17 3 1 480.81 -130.69 358.78 o -15 3 1 4546.70 4659.24 716.12 o -13 3 1 4313.03 4101.63 291.45 o -11 3 1 3511.56 3440.71 389.61 o -9 3 1 170.76 187.19 81.89 o -7 3 1 12220.30 12440.45 242.26 o -5 3 1 4034.00 4520.05 86.38 o -3 3 1 129966.28 143127.66 1176.93 o -1 3 1 7901.73 5974.58 95.18 o 1 3 1 10181.24 13097.99 277.91 o 3 3 1 1153.64 1338.28 78.98 o 5 3 1 16043.18 13970.35 224.00 o 7 3 1 5346.95 6371.41 143.06 o 9 3 1 1782.64 1676.96 139.69 o 11 3 1 43.30 314.53 158.61 o 13 3 1 4737.13 4282.24 209.36 o 15 3 1 1130.20 1491.88 196.84 o 17 3 1 134.72 761.44 200.80 o 19 3 1 17.10 306.25 227.91 o -20 4 1 3621.63 3905.98 368.85 o -18 4 1 6419.60 6586.24 290.54 o -16 4 1 15391.09 15919.95 343.16 o -14 4 1 32535.71 34108.87 362.96 o -12 4 1 16726.41 16695.97 656.14 o -10 4 1 11840.01 12354.51 498.43 o -8 4 1 40579.30 37960.08 943.45 o -6 4 1 106690.48 102286.62 478.02 o -4 4 1 197898.06 181769.11 2709.85 o -2 4 1 18076.64 14747.66 210.33 o 0 4 1 26281.07 25993.14 324.52 o 2 4 1 25495.12 23830.18 354.30 o 4 4 1 141129.14 138084.84 974.67 o 6 4 1 76324.35 74374.73 490.17 o 8 4 1 11864.20 10782.41 191.43 o 10 4 1 14072.73 14845.18 324.57 o 12 4 1 23989.33 22711.03 536.42 o 14 4 1 15448.35 14581.08 639.84 o 16 4 1 10422.76 8706.20 950.22 o 18 4 1 4737.27 4946.31 246.63 o -19 5 1 225.23 678.69 305.24 o -17 5 1 4460.54 5151.63 509.38 o -15 5 1 6129.07 6532.31 325.66 o -13 5 1 7763.74 8294.90 231.88 o -11 5 1 239.88 578.42 193.78 o -9 5 1 8565.77 9056.33 203.35 o -7 5 1 22456.50 23853.63 362.12 o -5 5 1 28477.69 27455.08 330.50 o -3 5 1 9152.64 9563.86 159.93 o -1 5 1 1373.33 2039.06 122.38 o 1 5 1 9305.78 11304.55 244.05 o 3 5 1 53046.96 52255.88 656.77 o 5 5 1 12650.01 11964.21 263.88 o 7 5 1 23081.17 22124.47 149.26 o 9 5 1 250.67 2351.61 871.13 o 11 5 1 4210.00 4316.56 177.20 o 13 5 1 5184.74 5261.87 341.52 o 15 5 1 11744.90 11137.13 555.15 o 17 5 1 1251.89 494.57 508.45 o 19 5 1 608.39 598.12 284.78 o -18 6 1 3085.14 4070.32 876.07 o -16 6 1 3864.98 3870.49 244.27 o -14 6 1 1953.47 1932.31 302.98 o -12 6 1 6348.20 5726.28 200.54 o -10 6 1 12289.23 11570.32 369.39 o -8 6 1 22072.87 23316.85 172.46 o -6 6 1 22078.31 24957.72 165.93 o -4 6 1 8441.94 9515.86 156.03 o -2 6 1 21081.04 22187.35 162.99 o 0 6 1 28782.86 28415.54 270.40 o 2 6 1 9002.53 9286.14 133.89 o 4 6 1 9857.49 11149.51 119.65 o 6 6 1 3399.52 3650.77 119.88 o 8 6 1 12291.93 11609.52 323.51 o 10 6 1 13911.76 12224.90 376.43 o 12 6 1 2837.24 2981.38 274.99 o 14 6 1 338.70 562.34 377.65 o 16 6 1 1427.90 1647.29 223.73 o 18 6 1 2680.92 3240.58 357.52 o -17 7 1 10007.51 10238.56 300.04 o -15 7 1 4699.86 4641.22 420.08 o -13 7 1 15264.46 14164.94 524.16 o -11 7 1 16753.24 15928.00 255.20 o -9 7 1 73292.42 71750.98 1020.17 o -7 7 1 26975.95 26961.36 282.03 o -5 7 1 24916.95 24402.94 366.23 o -3 7 1 36776.00 33153.65 1167.87 o -1 7 1 52524.35 50113.36 622.72 o 1 7 1 83765.13 81752.45 1191.09 o 3 7 1 35808.57 33826.68 412.04 o 5 7 1 5912.61 6008.32 132.59 o 7 7 1 40925.70 39267.20 975.93 o 9 7 1 25673.22 25269.40 376.68 o 11 7 1 18323.04 17843.86 388.29 o 13 7 1 7240.06 6906.00 207.82 o 15 7 1 6413.65 5719.00 250.51 o 17 7 1 4986.73 5363.09 587.64 o -18 8 1 429.71 954.42 288.61 o -16 8 1 39.64 396.58 298.28 o -14 8 1 157.92 352.08 267.27 o -12 8 1 2764.98 2644.59 223.34 o -10 8 1 7728.17 8133.61 203.91 o -8 8 1 119.82 -388.76 413.45 o -6 8 1 108.38 465.48 158.21 o -4 8 1 536.26 780.84 259.03 o -2 8 1 6506.95 5959.80 643.97 o 0 8 1 10254.24 10192.81 183.29 o 2 8 1 2533.14 2420.58 375.74 o 4 8 1 432.60 1080.47 159.19 o 6 8 1 1220.77 1355.67 183.84 o 8 8 1 1257.40 1473.51 235.49 o 10 8 1 3580.05 3569.60 189.41 o 12 8 1 2403.61 2676.39 346.86 o 14 8 1 86.66 -70.90 213.10 o 16 8 1 313.73 -231.28 246.36 o -17 9 1 5328.08 6226.89 330.06 o -15 9 1 4037.26 4818.72 367.39 o -13 9 1 6919.07 6593.45 396.56 o -11 9 1 7832.17 7685.14 559.19 o -9 9 1 23701.02 23286.24 469.16 o -7 9 1 10749.36 10319.36 226.35 o -5 9 1 30895.46 31644.44 709.77 o -3 9 1 10866.37 9916.39 504.41 o -1 9 1 20957.12 21387.94 222.56 o 1 9 1 16595.73 15848.04 169.90 o 3 9 1 18126.93 17317.69 194.68 o 5 9 1 11816.08 12474.84 321.43 o 7 9 1 13216.87 12849.80 451.62 o 9 9 1 6048.35 5888.11 208.81 o 11 9 1 5840.00 6025.92 504.01 o 13 9 1 4652.59 4403.28 340.19 o 15 9 1 4306.52 4653.75 284.27 o -16 10 1 5300.75 5279.68 308.94 o -14 10 1 6901.70 6041.01 872.32 o -12 10 1 14126.28 13480.27 454.97 o -10 10 1 13861.16 13778.25 450.36 o -8 10 1 14372.17 13559.20 331.78 o -6 10 1 19236.56 18635.71 193.78 o -4 10 1 19012.36 19501.69 309.11 o -2 10 1 29296.87 28096.72 213.98 o 0 10 1 19050.85 18477.37 467.55 o 2 10 1 20445.81 19217.02 184.39 o 4 10 1 17160.17 17012.37 515.22 o 6 10 1 15791.60 14907.64 527.02 o 8 10 1 9211.00 8919.25 183.49 o 10 10 1 10790.69 10807.08 268.75 o 12 10 1 7394.42 6883.57 530.01 o 14 10 1 4755.22 4384.06 405.53 o 16 10 1 3663.74 3623.87 288.78 o -15 11 1 104.83 32.26 336.25 o -13 11 1 13.80 -245.64 463.42 o -11 11 1 114.83 444.23 392.16 o -9 11 1 14.86 -231.50 315.19 o -7 11 1 7.89 -158.55 186.97 o -5 11 1 427.34 559.62 185.63 o -3 11 1 224.84 343.43 247.15 o -1 11 1 132.72 89.31 237.40 o 1 11 1 807.17 1107.70 244.55 o 3 11 1 553.28 752.17 205.81 o 5 11 1 0.12 244.45 201.60 o 7 11 1 0.58 432.64 338.50 o 9 11 1 348.90 562.76 244.92 o 11 11 1 123.96 643.05 368.05 o 13 11 1 3.73 215.48 254.49 o 15 11 1 46.57 -138.01 200.24 o -14 12 1 9312.49 8288.37 834.21 o -12 12 1 7092.56 7361.95 346.69 o -10 12 1 5441.46 5929.25 467.49 o -8 12 1 10484.29 10388.11 358.10 o -6 12 1 15446.01 15549.05 460.53 o -4 12 1 23381.19 21387.60 351.17 o -2 12 1 11481.58 11470.82 323.90 o 0 12 1 9797.92 10041.10 216.46 o 2 12 1 11222.43 10710.48 302.26 o 4 12 1 16564.18 17311.64 539.69 o 6 12 1 12528.50 11688.87 569.07 o 8 12 1 5809.97 5398.06 202.92 o 10 12 1 4625.75 4594.13 429.46 o 12 12 1 5314.36 4654.07 348.71 o -11 13 1 4022.85 4369.71 316.25 o -9 13 1 2045.66 1856.35 261.62 o -7 13 1 8786.22 9320.15 442.47 o -5 13 1 9915.17 9513.20 256.35 o -3 13 1 13714.17 12997.85 309.91 o -1 13 1 3372.65 3146.93 263.90 o 1 13 1 6041.31 5829.90 304.87 o 3 13 1 7122.87 7650.51 477.95 o 5 13 1 11337.23 10906.70 539.86 o 7 13 1 5371.49 4858.06 252.69 o 9 13 1 2488.64 2316.12 319.10 o 11 13 1 1604.51 1448.96 316.69 o -10 14 1 782.29 1192.58 270.70 o -8 14 1 1402.93 1541.93 242.39 o -6 14 1 131.47 -175.98 286.07 o -4 14 1 581.09 1063.15 262.35 o -2 14 1 1091.27 1464.29 208.59 o 0 14 1 2002.08 2499.00 330.73 o 2 14 1 772.07 380.31 266.40 o 4 14 1 18.23 140.23 451.05 o 6 14 1 414.58 558.63 283.35 o 8 14 1 1072.04 1502.11 346.33 o 10 14 1 1336.20 1945.12 279.55 o -7 15 1 6698.68 6671.63 350.15 o -5 15 1 3980.44 4371.04 310.15 o -3 15 1 10021.20 9036.06 371.41 o -1 15 1 12698.45 11724.73 491.33 o 1 15 1 9563.89 9462.98 310.40 o 3 15 1 4823.04 4416.38 272.58 o 5 15 1 4834.02 5144.23 317.22 o 7 15 1 5186.35 4946.13 253.77 o -4 16 1 940.18 1294.69 373.51 o -2 16 1 1831.01 1793.95 283.35 o 0 16 1 5727.12 6144.46 1291.76 o 2 16 1 2887.41 3212.44 353.45 o 4 16 1 484.51 1044.33 318.80 o -18 0 2 12671.17 13570.29 521.09 o -16 0 2 8066.96 8099.15 466.85 o -14 0 2 16308.88 14717.30 125.55 o -12 0 2 28043.39 26347.59 731.64 o -10 0 2 68991.39 72145.00 1013.23 o -8 0 2 56642.35 59552.78 1197.90 o -6 0 2 16262.18 18946.93 179.86 o -4 0 2 2117.36 2735.43 98.22 o -2 0 2 167745.38 188019.67 903.70 o 0 0 2 24023.22 21974.77 57.29 o 2 0 2 114070.62 94230.42 2968.39 o 4 0 2 4772.25 5266.00 268.77 o 6 0 2 18067.91 16898.56 534.19 o 8 0 2 53019.70 50510.14 373.30 o 10 0 2 46379.64 45377.51 1036.09 o 12 0 2 9643.05 9951.91 339.47 o 14 0 2 9549.01 9050.23 193.83 o 16 0 2 6780.83 6169.95 228.34 o 18 0 2 12129.73 11107.85 2292.19 o -21 1 2 1744.30 3202.72 597.88 o -19 1 2 3126.01 3719.51 374.94 o -17 1 2 2219.20 1684.50 175.52 o -15 1 2 133.97 526.77 220.92 o -13 1 2 2719.77 2784.61 303.94 o -11 1 2 14635.34 14078.43 206.89 o -9 1 2 9640.71 8826.05 159.85 o -7 1 2 8185.46 7407.92 231.01 o -5 1 2 1953.36 2406.09 244.80 o -3 1 2 5613.81 5335.77 73.23 o -1 1 2 17451.06 15992.85 116.91 o 1 1 2 22926.14 20912.88 1137.26 o 3 1 2 472.43 812.78 84.61 o 5 1 2 817.05 1476.39 81.45 o 7 1 2 5026.00 5753.09 185.80 o 9 1 2 11992.14 11746.68 311.69 o 11 1 2 6152.12 6501.57 151.42 o 13 1 2 788.46 567.88 228.73 o 15 1 2 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