data_2105878 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0777 _cell_length_b 11.6013 _cell_length_c 11.4241 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.9324 _[local]_cod_data_source_file xk5015cmpd_1_42.5_kbarsup6.hkl _[local]_cod_data_source_block cmpd_1_42.5_kbar _shelx_title ' S3PDCD in P 21 21 21 - Second crystal - 42.5 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.03 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 0 2 0 10801.39 9475.30 105.85 o 1 2 0 7582.08 8152.94 250.38 o 1 3 0 3750.76 3660.66 62.51 o 0 4 0 1076.34 1231.86 29.26 o 1 4 0 6016.90 6132.96 90.21 o 2 4 0 11004.18 11596.08 425.41 o 1 5 0 729.85 732.68 27.05 o 2 5 0 13640.38 14704.35 347.57 o 0 6 0 2165.69 1919.16 48.05 o 1 6 0 5012.63 4646.66 76.44 o 2 6 0 2374.11 2259.44 84.08 o 1 7 0 14303.61 13899.33 157.02 o 2 7 0 1310.45 1294.35 62.52 o 0 8 0 40013.98 39057.59 445.24 o 1 8 0 1472.04 1415.34 48.14 o 2 8 0 0.75 8.71 15.31 o 1 9 0 933.37 744.41 71.13 o 2 9 0 523.99 548.06 51.84 o 0 10 0 1731.08 1605.40 79.62 o 1 10 0 188.00 178.20 49.43 o 0 1 1 12279.85 12236.22 178.43 o -1 2 1 11184.76 12317.49 213.91 o 0 2 1 11685.95 11445.22 114.45 o 1 2 1 10907.51 11841.75 210.96 o -1 3 1 4902.71 4875.13 77.77 o 0 3 1 2944.79 2645.19 32.55 o 1 3 1 4682.19 4546.28 79.31 o -2 4 1 13923.72 16662.71 571.33 o -1 4 1 12613.70 12753.20 158.16 o 0 4 1 267.15 270.04 10.48 o 1 4 1 12709.36 12792.18 157.60 o 2 4 1 13754.35 16775.14 565.75 o -2 5 1 9593.26 9928.55 186.19 o -1 5 1 2043.90 2124.05 48.16 o 0 5 1 410.25 377.16 14.53 o 1 5 1 2139.28 2038.26 46.85 o 2 5 1 9314.86 9753.51 186.78 o -2 6 1 5068.61 4881.03 114.19 o -1 6 1 6128.81 5675.03 88.92 o 0 6 1 13757.25 12751.49 116.64 o 1 6 1 6246.72 5653.02 82.32 o 2 6 1 5091.24 4862.28 113.21 o -2 7 1 212.36 263.31 27.92 o -1 7 1 3890.19 3506.33 62.31 o 0 7 1 4156.80 4135.16 63.02 o 1 7 1 3920.14 3543.96 76.73 o 2 7 1 157.55 128.61 24.92 o -2 8 1 1592.60 1612.75 83.65 o -1 8 1 2800.34 2645.96 101.36 o 0 8 1 13667.12 13299.05 168.37 o 1 8 1 2739.29 2569.01 71.39 o 2 8 1 1577.73 1651.49 98.46 o -2 9 1 1392.25 1473.59 115.64 o -1 9 1 2593.91 2770.00 115.09 o 0 9 1 5166.86 4785.79 106.36 o 1 9 1 2530.41 2507.25 95.01 o 2 9 1 1469.92 1524.07 76.67 o -2 10 1 706.84 683.82 91.32 o -1 10 1 4246.50 3606.02 172.89 o 0 10 1 1196.86 1269.76 78.97 o 1 10 1 4096.57 3699.14 178.43 o 2 10 1 733.64 556.80 84.49 o -2 11 1 6087.02 5445.44 237.50 o -1 11 1 1110.36 897.39 107.82 o 0 11 1 240.65 254.70 46.06 o 1 11 1 1037.11 787.86 105.13 o 2 11 1 6068.71 5187.83 335.30 o 0 12 1 211.70 147.12 85.32 o 0 0 2 1399.85 1560.44 33.48 o -1 1 2 2398.17 2655.74 89.23 o 0 1 2 9171.85 9407.06 114.53 o 1 1 2 2455.56 2743.03 134.76 o -1 2 2 1343.78 1390.07 50.56 o 0 2 2 1719.16 1861.75 32.25 o 1 2 2 1396.31 1530.19 52.39 o -1 3 2 1062.58 1093.73 29.50 o 0 3 2 198.62 157.45 9.93 o 1 3 2 1014.37 1043.52 36.39 o -2 4 2 8713.31 9547.30 208.76 o -1 4 2 20387.21 19910.79 233.17 o 0 4 2 550.06 535.30 14.34 o 1 4 2 20229.81 19755.31 253.10 o 2 4 2 8840.02 9388.49 268.29 o -2 5 2 3321.31 3224.99 84.65 o -1 5 2 192.47 242.57 18.01 o 0 5 2 1811.65 1595.38 29.63 o 1 5 2 144.60 138.84 12.70 o 2 5 2 3271.44 2997.45 101.99 o -2 6 2 8070.22 7917.77 186.62 o -1 6 2 3757.45 3742.91 91.97 o 0 6 2 82.66 70.16 12.41 o 1 6 2 3752.55 3753.18 80.33 o 2 6 2 7814.59 8014.91 206.91 o -2 7 2 4103.75 4552.44 138.29 o -1 7 2 5490.19 5581.80 106.63 o 0 7 2 18049.42 16487.66 190.14 o 1 7 2 5515.18 5465.67 100.60 o 2 7 2 4134.93 4346.00 192.88 o -2 8 2 2884.07 2919.63 115.33 o -1 8 2 6295.40 6179.43 123.47 o 0 8 2 390.28 438.32 33.12 o 1 8 2 6408.22 6354.42 133.76 o 2 8 2 2797.25 2595.53 127.24 o -2 9 2 114.52 111.79 31.44 o -1 9 2 911.86 827.78 64.49 o 0 9 2 944.55 983.23 48.11 o 1 9 2 975.18 935.07 67.67 o 2 9 2 121.15 157.85 34.64 o -2 10 2 2819.53 2757.43 114.73 o -1 10 2 505.00 598.63 62.62 o 0 10 2 17.45 24.85 14.20 o 1 10 2 537.62 602.81 61.37 o 2 10 2 2755.10 2512.21 119.47 o -2 11 2 3986.86 3822.86 201.83 o -1 11 2 144.92 302.15 70.92 o 0 11 2 1570.44 1446.62 115.21 o 1 11 2 139.55 215.28 67.90 o 2 11 2 3921.18 3658.99 202.87 o -1 12 2 3284.19 3251.77 261.15 o 0 12 2 589.25 764.07 113.83 o 1 12 2 3169.05 3417.62 295.43 o 1 0 3 25287.83 27846.13 765.90 o -1 1 3 10509.95 10609.14 242.15 o 0 1 3 4399.08 4462.84 54.04 o 1 1 3 10140.50 10525.82 246.61 o -1 2 3 9541.06 9489.48 140.66 o 0 2 3 15508.27 15240.96 168.22 o 1 2 3 9791.39 9470.79 153.56 o -2 3 3 1249.92 1298.53 79.43 o -1 3 3 11796.93 11465.67 163.91 o 0 3 3 4905.30 4945.10 63.91 o 1 3 3 11529.63 11239.38 204.90 o 2 3 3 1245.78 1248.72 116.02 o -2 4 3 16788.31 17383.84 318.83 o -1 4 3 211.70 235.14 17.14 o 0 4 3 3345.95 3453.87 54.54 o 1 4 3 249.02 294.61 30.22 o 2 4 3 16839.50 17533.06 391.87 o -2 5 3 4677.72 4968.54 137.93 o -1 5 3 10424.67 10775.76 201.36 o 0 5 3 1143.01 1039.33 33.43 o 1 5 3 10634.26 10859.84 171.92 o 2 5 3 4712.57 5350.74 141.38 o -2 6 3 202.92 209.68 33.46 o -1 6 3 7152.75 7289.47 134.33 o 0 6 3 3749.46 3542.86 71.90 o 1 6 3 7009.03 7062.91 120.53 o 2 6 3 236.25 286.26 36.65 o -2 7 3 4633.96 4860.34 144.89 o -1 7 3 4063.82 3953.36 90.70 o 0 7 3 534.23 589.68 35.04 o 1 7 3 4207.18 4230.72 98.49 o 2 7 3 4596.84 4648.09 143.59 o -2 8 3 1153.09 1161.06 113.81 o -1 8 3 7919.54 7678.08 145.36 o 0 8 3 221.83 249.70 25.87 o 1 8 3 7940.17 7642.56 154.26 o 2 8 3 1288.32 1336.59 66.22 o -2 9 3 2120.71 2236.31 98.74 o -1 9 3 2890.23 2888.89 98.40 o 0 9 3 1985.25 1813.02 60.33 o 1 9 3 2852.46 2897.23 94.84 o 2 9 3 2133.97 2127.81 104.57 o -2 10 3 6572.86 6343.24 251.42 o -1 10 3 1768.17 1827.32 96.41 o 0 10 3 2756.45 2505.77 73.38 o 1 10 3 1814.00 1815.75 96.74 o 2 10 3 6557.05 6307.42 193.18 o 3 10 3 135.10 93.29 87.71 o -2 11 3 1364.92 1147.40 108.71 o -1 11 3 4159.29 3898.46 146.11 o 0 11 3 3208.46 3175.24 117.21 o 1 11 3 4102.35 3921.66 231.76 o 2 11 3 1463.62 1230.03 105.83 o 0 0 4 20841.93 19765.66 233.45 o 1 0 4 9454.56 9404.22 151.01 o -1 1 4 13031.17 12041.23 259.19 o 0 1 4 418.86 430.41 11.94 o 1 1 4 13463.52 12106.75 181.10 o -2 2 4 1324.43 1180.14 113.23 o -1 2 4 7170.37 7400.76 121.07 o 0 2 4 4129.19 4303.53 61.29 o 1 2 4 7313.71 7607.57 123.15 o -2 3 4 1942.67 2022.64 149.11 o -1 3 4 11077.63 10988.35 183.24 o 0 3 4 2695.16 2771.80 53.84 o 1 3 4 11215.78 11049.07 165.32 o 2 3 4 2014.64 2042.52 143.13 o -2 4 4 1407.00 1383.17 77.53 o -1 4 4 2247.96 2307.83 60.41 o 0 4 4 34207.99 33775.40 366.24 o 1 4 4 2283.40 2321.37 63.48 o 2 4 4 1232.09 1348.76 70.49 o -2 5 4 3698.33 3629.88 113.38 o -1 5 4 2508.29 2534.41 68.79 o 0 5 4 284.18 321.67 25.49 o 1 5 4 2417.78 2478.35 60.99 o 2 5 4 3662.98 3604.83 114.52 o -2 6 4 1041.01 1137.98 63.52 o -1 6 4 3917.11 3825.03 94.44 o 0 6 4 846.39 819.48 37.06 o 1 6 4 3869.68 3905.77 86.43 o 2 6 4 1024.88 1173.17 65.23 o -2 7 4 2356.06 2566.63 144.10 o -1 7 4 3442.75 3642.52 88.96 o 0 7 4 88.30 94.92 16.82 o 1 7 4 3361.69 3501.87 94.01 o 2 7 4 2432.93 2477.69 167.51 o -2 8 4 5345.75 5796.60 186.25 o -1 8 4 2491.89 2424.28 77.13 o 0 8 4 5144.55 4839.80 96.24 o 1 8 4 2477.56 2262.76 80.78 o 2 8 4 5426.07 5575.94 150.93 o -2 9 4 3725.14 3566.33 176.67 o -1 9 4 2854.04 2850.02 100.29 o 0 9 4 647.88 679.85 45.26 o 1 9 4 2925.72 2856.90 96.44 o 2 9 4 3948.03 3735.97 128.14 o -2 10 4 6.97 4.42 27.93 o -1 10 4 417.10 498.88 61.55 o 0 10 4 7805.04 7463.84 138.95 o 1 10 4 391.60 445.52 76.93 o 2 10 4 9.78 30.09 28.95 o 3 10 4 2697.47 3238.21 306.60 o -2 11 4 649.32 695.33 165.06 o -1 11 4 5682.49 5839.46 215.52 o 0 11 4 15.12 16.27 30.22 o 1 11 4 5764.51 5479.17 210.47 o 2 11 4 655.91 829.29 187.39 o 1 0 5 20.27 24.22 6.95 o -2 1 5 307.84 389.53 83.73 o -1 1 5 1405.31 1291.48 52.83 o 0 1 5 1544.83 1501.86 23.96 o 1 1 5 1454.93 1458.06 37.20 o -2 2 5 525.71 515.71 65.39 o -1 2 5 9120.88 9592.71 149.60 o 0 2 5 22398.09 20929.67 220.70 o 1 2 5 9177.72 9658.54 134.39 o 2 2 5 552.97 527.08 97.28 o -2 3 5 3241.86 3150.22 311.58 o -1 3 5 3619.08 3561.71 79.00 o 0 3 5 4031.20 3827.52 65.93 o 1 3 5 3566.80 3358.89 79.98 o 2 3 5 3314.02 3243.79 186.99 o -2 4 5 1383.51 1528.75 86.53 o -1 4 5 15165.19 15507.69 249.22 o 0 4 5 2532.65 2449.50 54.29 o 1 4 5 15233.29 15858.86 212.33 o 2 4 5 1327.41 1546.52 92.45 o -2 5 5 7176.69 7594.63 189.64 o -1 5 5 4662.38 4921.41 108.21 o 0 5 5 8116.91 8411.94 120.79 o 1 5 5 4554.40 4792.09 103.47 o 2 5 5 7238.21 7646.08 190.13 o -2 6 5 2062.53 2158.19 91.51 o -1 6 5 3630.64 3646.43 87.92 o 0 6 5 3814.81 3642.30 75.57 o 1 6 5 3422.47 3533.47 86.44 o 2 6 5 2104.86 2065.34 92.31 o -3 7 5 8413.19 8284.51 385.94 o -2 7 5 2151.67 2380.43 119.96 o -1 7 5 2106.02 2263.71 73.18 o 0 7 5 1381.28 1312.65 46.59 o 1 7 5 2135.11 2308.49 79.71 o 2 7 5 2021.58 2154.14 128.85 o 3 7 5 8552.58 8297.27 418.23 o -3 8 5 4659.85 4893.20 290.65 o -2 8 5 2182.16 2303.82 141.84 o -1 8 5 165.93 192.85 30.89 o 0 8 5 1706.16 1645.37 57.19 o 1 8 5 154.49 204.74 35.27 o 2 8 5 2105.08 2244.15 96.03 o 3 8 5 4699.91 3628.53 284.67 o -3 9 5 175.62 133.96 75.35 o -2 9 5 1338.03 1483.90 94.79 o -1 9 5 3744.36 3755.26 121.12 o 0 9 5 2692.82 2615.59 73.33 o 1 9 5 3919.20 3875.38 118.54 o 2 9 5 1273.57 1317.57 124.61 o 3 9 5 158.54 99.97 81.53 o -2 10 5 477.68 439.69 66.70 o -1 10 5 3153.17 3642.58 142.97 o 0 10 5 4459.61 4502.06 108.71 o 1 10 5 3114.65 3359.81 136.93 o 2 10 5 461.48 451.30 66.57 o 0 11 5 203.97 168.68 72.26 o 0 0 6 4331.48 4136.15 82.52 o 1 0 6 2468.02 2177.48 57.52 o 2 0 6 737.27 940.92 120.80 o -2 1 6 7387.16 6319.33 263.54 o -1 1 6 1314.40 1264.44 51.35 o 0 1 6 2362.80 2505.52 53.45 o 1 1 6 1284.73 1257.03 45.96 o -2 2 6 12325.14 12901.06 331.50 o -1 2 6 1101.02 1112.53 47.22 o 0 2 6 6028.66 5431.80 124.38 o 1 2 6 1151.06 1200.58 44.60 o 2 2 6 12698.41 12345.23 495.18 o -2 3 6 3005.34 2782.53 121.97 o -1 3 6 1161.16 1135.48 46.07 o 0 3 6 14843.59 14638.02 183.41 o 1 3 6 1113.51 1132.33 41.08 o 2 3 6 2945.83 2977.86 188.58 o -2 4 6 84.33 72.68 26.76 o -1 4 6 17500.61 17609.89 261.46 o 0 4 6 133.83 147.48 18.11 o 1 4 6 17433.06 17533.67 253.79 o 2 4 6 72.95 121.65 33.74 o -2 5 6 216.37 213.49 37.19 o -1 5 6 632.35 562.09 42.87 o 0 5 6 3113.31 2950.98 93.83 o 1 5 6 677.19 720.86 42.69 o 2 5 6 232.22 208.52 36.99 o -2 6 6 13284.93 13602.61 912.04 o -1 6 6 2663.45 2710.50 79.35 o 0 6 6 8442.02 8188.60 131.71 o 1 6 6 2702.38 2849.24 79.95 o 2 6 6 12784.63 13362.90 415.97 o -3 7 6 2972.57 3090.29 219.68 o -2 7 6 4685.12 4545.51 366.87 o -1 7 6 127.71 140.10 26.63 o 0 7 6 349.08 375.27 32.47 o 1 7 6 135.52 120.69 27.08 o 2 7 6 4706.95 4878.76 143.68 o 3 7 6 2934.47 2445.60 219.68 o -3 8 6 230.27 202.14 80.94 o -2 8 6 3570.28 2976.79 120.05 o -1 8 6 3269.31 3568.17 104.84 o 0 8 6 1103.21 1225.41 56.10 o 1 8 6 3241.31 3753.06 114.62 o 2 8 6 3576.60 3399.26 231.40 o 3 8 6 209.57 254.37 91.30 o -3 9 6 8984.63 8034.92 459.30 o -2 9 6 438.62 348.60 56.44 o -1 9 6 874.91 834.40 63.49 o 0 9 6 1889.02 1878.71 70.51 o 1 9 6 828.85 851.04 75.81 o 2 9 6 456.82 462.15 60.91 o 3 9 6 9129.70 8152.94 486.01 o -1 10 6 2210.38 2704.92 182.81 o 0 10 6 304.80 316.06 47.22 o 1 10 6 2169.64 2488.26 270.71 o 1 0 7 668.36 649.72 52.97 o 2 0 7 17849.68 20460.69 656.65 o -2 1 7 8867.82 9146.09 359.62 o -1 1 7 6267.67 6557.53 206.07 o 0 1 7 329.17 326.15 32.58 o 1 1 7 6279.39 6408.85 132.93 o -2 2 7 5710.55 4326.86 565.75 o -1 2 7 10477.97 10597.28 194.55 o 0 2 7 3579.08 3618.82 71.67 o 1 2 7 10278.66 10382.09 193.24 o 2 2 7 5557.68 5085.77 279.88 o -2 3 7 786.59 794.52 74.93 o -1 3 7 1121.67 1077.37 51.14 o 0 3 7 5024.18 4759.54 87.28 o 1 3 7 1264.01 1172.92 47.38 o 2 3 7 813.28 885.48 84.23 o -2 4 7 187.12 246.85 47.58 o -1 4 7 2001.82 2015.04 71.39 o 0 4 7 524.64 570.00 35.70 o 1 4 7 2045.98 2126.82 65.37 o 2 4 7 184.73 223.32 49.33 o -2 5 7 1467.89 1680.74 344.27 o -1 5 7 2267.92 2335.91 73.55 o 0 5 7 5787.37 5600.42 150.49 o 1 5 7 2218.34 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2720.46 2469.31 98.90 o 1 3 9 938.83 940.32 78.21 o 2 3 9 87.84 100.61 45.67 o -2 4 9 368.32 403.68 129.38 o -1 4 9 486.38 521.87 84.54 o 0 4 9 1354.41 1381.06 82.83 o 1 4 9 522.60 632.92 73.78 o 2 4 9 337.41 433.59 61.72 o -2 5 9 955.41 902.27 115.74 o -1 5 9 3856.72 4127.92 184.32 o 0 5 9 6319.49 6416.73 160.66 o 1 5 9 4113.72 4081.01 149.10 o 2 5 9 1035.58 1150.46 100.50 o -2 6 9 462.53 351.29 144.73 o -1 6 9 7823.95 8113.92 175.52 o 0 6 9 4217.51 4114.37 120.20 o 1 6 9 7583.01 7937.55 250.53 o 2 6 9 470.06 588.72 78.24 o -2 7 9 3596.76 4603.74 358.43 o -1 7 9 2159.44 2136.91 98.78 o 0 7 9 7.43 3.20 21.99 o 1 7 9 2187.59 2163.10 107.06 o 2 7 9 3614.67 4136.47 360.82 o -1 8 9 2197.32 2181.67 231.64 o 0 8 9 99.93 104.03 54.38 o -2 4 10 558.25 571.36 99.76 o -1 4 10 2860.56 3170.46 184.37 o 0 4 10 1272.42 1083.78 119.86 o 2 4 10 575.95 587.28 140.34 o -2 5 10 1055.91 1108.38 198.15 o -1 5 10 1918.39 1928.39 163.07 o 0 5 10 2426.22 2401.00 116.56 o 1 5 10 1892.74 1892.98 162.15 o 2 5 10 1093.55 1322.32 146.65 o -1 6 10 495.80 457.54 150.11 o 0 6 10 15.27 21.49 34.87 o 1 6 10 552.34 624.08 106.28 o 2 6 10 1576.13 1914.94 269.92 o 1 7 10 471.23 458.10 125.99 o