# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_cumapa _shelx_title ' cupromakopavonite in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1923.46 _exptl_crystal_F_000 2886.00 _reflns_d_resolution_high 0.7498 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 13.3801 _cell_length_b 4.0007 _cell_length_c 31.0829 _cell_angle_alpha 90.000 _cell_angle_beta 93.064 _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 15867.08 13929.17 689.38 o 4 0 0 78879.03 67047.98 5750.97 o 6 0 0 5934.90 5285.22 1294.78 o 8 0 0 184786.02 175726.81 8344.29 o 10 0 0 7682.94 6410.46 1461.91 o 12 0 0 1851.92 2338.87 1307.76 o 14 0 0 257688.05 239568.59 7312.89 o 16 0 0 6943.80 5767.54 5120.61 o 1 1 0 47457.93 49611.58 3054.16 o 3 1 0 120566.52 122143.00 5125.14 o 5 1 0 8010.33 8592.06 728.76 o 7 1 0 349704.88 331838.53 7918.09 o 9 1 0 84003.66 72247.86 2866.19 o 11 1 0 63607.23 63520.40 3488.84 o 13 1 0 47028.29 44911.82 4190.73 o 15 1 0 2029.61 5192.21 1661.73 o 17 1 0 159.93 3016.08 1709.07 o 0 2 0 3699695.75 3986946.00 406833.56 o 2 2 0 13717.81 15159.85 926.88 o 4 2 0 42664.20 40146.14 1699.12 o 6 2 0 5676.66 6310.02 855.79 o 8 2 0 126435.05 111224.54 4681.47 o 10 2 0 6145.66 6801.63 1221.45 o 12 2 0 1933.65 1945.02 1408.78 o 14 2 0 193381.06 168586.36 19132.93 o 16 2 0 4585.48 4140.86 2048.40 o 1 3 0 28201.44 30304.32 3003.49 o 3 3 0 50912.52 48314.05 2172.42 o 5 3 0 5642.25 5533.27 1043.49 o 7 3 0 174608.28 158302.11 4343.58 o 9 3 0 40195.05 36153.49 2459.46 o 11 3 0 37068.57 36031.00 3005.54 o 13 3 0 27078.58 27435.97 3395.77 o 0 4 0 1165140.63 1146380.38 89128.20 o 2 4 0 8779.72 7389.95 1315.28 o 4 4 0 13921.78 16550.68 1770.23 o 6 4 0 4543.16 6034.57 1615.59 o 8 4 0 50364.21 49397.33 3166.46 o 10 4 0 3447.83 5715.14 1523.67 o 1 5 0 12592.18 14982.33 2112.55 o 3 5 0 14997.82 15339.66 2177.26 o -16 0 1 3821.26 11765.34 5866.22 o -14 0 1 35767.04 34550.82 3788.37 o -12 0 1 52957.96 52186.18 3379.54 o -10 0 1 458.13 2621.98 1151.56 o -8 0 1 406.64 395.58 783.88 o -6 0 1 12373.23 12724.09 1292.67 o -4 0 1 1332642.75 1312574.63 38350.42 o -2 0 1 9469.08 7869.36 610.65 o 2 0 1 4133.03 3793.91 452.27 o 4 0 1 114481.13 107524.61 6990.29 o 6 0 1 1905.26 1404.90 348.83 o 8 0 1 70271.77 65051.12 2785.07 o 10 0 1 14975.77 12728.56 1758.47 o 12 0 1 15094.74 16508.76 2620.61 o 14 0 1 299.51 2357.45 3750.00 o 16 0 1 22.43 3092.10 4440.79 o -17 1 1 37782.88 38220.43 3353.63 o -15 1 1 39576.88 32681.62 2958.44 o -13 1 1 48620.37 41579.14 3799.94 o -11 1 1 644825.06 608443.69 14876.39 o -9 1 1 8773.41 8545.65 833.12 o -7 1 1 108699.31 97256.45 4682.99 o -5 1 1 30372.71 30384.39 1805.23 o -3 1 1 126456.37 130293.81 4296.10 o -1 1 1 5685.09 5515.51 630.96 o 1 1 1 102.96 154.02 265.02 o 3 1 1 759410.38 859125.44 48901.36 o 5 1 1 12399.76 11772.50 960.55 o 7 1 1 42187.17 41140.95 1564.27 o 9 1 1 4453.07 4380.95 657.43 o 11 1 1 24142.23 24026.75 2374.67 o 13 1 1 2675.96 3157.46 1402.04 o 15 1 1 17033.81 19580.44 2516.13 o 17 1 1 27320.30 30935.21 4573.89 o -16 2 1 2530.80 1701.41 1885.08 o -14 2 1 26303.56 25460.35 4512.42 o -12 2 1 39112.02 36199.61 3188.98 o -10 2 1 415.96 -44.71 833.23 o -8 2 1 88.52 422.92 731.76 o -6 2 1 12043.54 12817.67 1094.33 o -4 2 1 817015.13 798965.13 23144.43 o -2 2 1 7323.74 6991.58 663.62 o 0 2 1 1.65 446.62 485.25 o 2 2 1 1947.71 2695.69 547.90 o 4 2 1 73619.09 71376.18 2867.84 o 6 2 1 570.24 944.62 610.93 o 8 2 1 51813.01 47268.19 2908.47 o 10 2 1 9756.50 9775.65 1318.99 o 12 2 1 9401.03 9206.38 2050.69 o 14 2 1 121.59 1135.99 1457.67 o 16 2 1 15.63 2077.65 1748.88 o -13 3 1 26927.59 26019.80 3330.96 o -11 3 1 357324.47 315329.50 12651.68 o -9 3 1 3448.03 3424.01 1271.87 o -7 3 1 48472.75 48038.29 2612.70 o -5 3 1 7058.02 8496.18 1154.99 o -3 3 1 62385.80 61822.52 2252.78 o -1 3 1 5648.29 6192.87 1087.79 o 1 3 1 1259.15 1727.60 728.69 o 3 3 1 300270.25 287779.53 4583.33 o 5 3 1 5654.49 6425.80 1106.39 o 7 3 1 23883.11 23673.16 2033.74 o 9 3 1 2876.71 4501.36 1256.43 o 11 3 1 10958.21 12755.72 2016.29 o 13 3 1 316.46 801.57 1670.46 o -10 4 1 542.07 1689.85 1363.02 o -8 4 1 14.91 1265.59 994.88 o -6 4 1 8418.49 10753.60 1868.58 o -4 4 1 265361.72 265637.13 12407.20 o -2 4 1 3787.84 5101.92 1303.63 o 0 4 1 166.63 1147.82 1294.03 o 2 4 1 298.05 12.81 806.56 o 4 4 1 21809.67 22318.21 1956.04 o 6 4 1 3.01 -160.29 1048.20 o 8 4 1 25041.63 27622.97 2636.53 o -3 5 1 26314.95 28620.43 2792.03 o -1 5 1 3573.51 6991.45 2057.44 o 1 5 1 2275.59 3471.00 1725.09 o 3 5 1 94093.40 93986.45 4356.92 o -16 0 2 12971.61 15767.53 5800.43 o -14 0 2 331.22 64.19 1395.13 o -12 0 2 31392.12 34042.74 2914.45 o -10 0 2 19463.37 17117.83 2004.51 o -8 0 2 191562.08 175444.81 4524.88 o -6 0 2 4691.39 4617.70 953.95 o -2 0 2 12527.53 12870.07 645.47 o 2 0 2 1313.93 1945.01 254.98 o 4 0 2 70835.06 62808.87 5227.90 o 6 0 2 85057.41 70668.33 3923.31 o 8 0 2 40529.21 33867.97 1388.47 o 10 0 2 67943.61 56662.55 7620.61 o 12 0 2 9902.39 9894.72 2417.76 o 14 0 2 294267.41 294013.00 16929.81 o 16 0 2 10475.79 15098.67 6008.77 o -17 1 2 7031.02 11511.51 2271.92 o -15 1 2 94103.95 86640.17 5745.01 o -13 1 2 6041.62 6544.66 1691.83 o -11 1 2 14071.44 13922.99 1416.26 o -9 1 2 91992.80 84939.12 2648.71 o -7 1 2 103157.28 99133.58 4773.69 o -5 1 2 11143.31 11189.85 701.87 o -3 1 2 99875.66 93989.23 1431.05 o -1 1 2 3189.04 4205.64 400.03 o 1 1 2 86.61 158.72 344.03 o 5 1 2 874.66 978.54 435.58 o 7 1 2 545054.00 491484.13 8139.44 o 9 1 2 10083.97 9186.48 826.05 o 11 1 2 3170.77 4220.61 1445.51 o 13 1 2 187.29 1473.26 1633.29 o 15 1 2 10305.33 11282.35 2010.92 o 17 1 2 42829.52 42231.87 6582.29 o -16 2 2 10082.51 14628.49 2828.68 o -14 2 2 182.21 2160.07 1538.80 o -12 2 2 24331.55 22975.04 2753.91 o -10 2 2 17133.50 14192.57 1573.19 o -8 2 2 123652.54 114020.61 3640.68 o -6 2 2 4040.05 4176.24 724.31 o -4 2 2 2065.94 1990.32 584.22 o -2 2 2 6254.32 6333.06 646.74 o 0 2 2 7092.09 7735.27 731.85 o 2 2 2 1511.78 1722.00 503.52 o 4 2 2 45172.57 42501.31 1908.34 o 6 2 2 58888.80 63069.36 7751.01 o 8 2 2 22693.38 22237.80 1671.67 o 10 2 2 47025.97 41116.77 2232.13 o 12 2 2 6192.89 7254.96 1931.16 o 14 2 2 220139.31 187815.52 13293.88 o 16 2 2 8188.49 10114.10 2686.40 o -13 3 2 2962.68 6368.08 2068.64 o -11 3 2 6028.77 7165.16 2098.69 o -9 3 2 36949.27 34476.84 3298.24 o -7 3 2 40381.36 40255.07 2445.78 o -5 3 2 10687.00 10417.90 1239.40 o -3 3 2 25635.67 25713.75 1501.31 o -1 3 2 1912.52 3210.25 831.00 o 1 3 2 11.18 197.51 605.05 o 3 3 2 1069.03 1536.59 852.31 o 5 3 2 227.83 10.92 729.08 o 7 3 2 250848.05 227166.33 5393.66 o 9 3 2 2109.85 2563.58 1147.44 o 11 3 2 2729.35 4562.19 1634.88 o 13 3 2 90.39 2042.02 1753.27 o -10 4 2 11361.48 13882.44 2117.73 o -8 4 2 43901.38 40900.20 2929.72 o -6 4 2 1854.75 2242.07 1208.16 o -4 4 2 87.07 1022.08 928.02 o -2 4 2 1804.59 1691.23 1324.68 o 0 4 2 4013.45 5396.73 1365.84 o 2 4 2 1783.59 1980.98 1054.09 o 4 4 2 19052.26 20486.18 2736.12 o 6 4 2 25526.91 26332.45 2492.38 o 8 4 2 5093.12 6759.52 1602.45 o 10 4 2 17187.04 17176.25 2286.70 o -3 5 2 3158.02 6661.19 1567.29 o 3 5 2 1261.82 3917.05 1277.58 o -16 0 3 46022.29 46677.60 8947.36 o -14 0 3 835.03 408.10 1458.31 o -12 0 3 2446.76 1926.46 1385.09 o -10 0 3 71310.02 63352.25 3360.37 o -8 0 3 72963.00 74263.42 3421.05 o -6 0 3 6199.57 6132.46 1080.27 o -4 0 3 504633.72 549193.63 30148.93 o -2 0 3 295.47 632.16 383.57 o 0 0 3 535.21 446.15 396.54 o 2 0 3 195331.98 235165.69 16587.73 o 4 0 3 12449.07 14470.28 1559.22 o 8 0 3 15085.28 11390.32 1409.05 o 10 0 3 609426.00 560633.69 21995.58 o 12 0 3 36335.59 33979.69 3558.11 o 14 0 3 78103.29 68015.30 9605.26 o 16 0 3 27915.39 32258.75 8278.50 o -17 1 3 532.73 3622.78 1605.98 o -15 1 3 1368.75 2661.58 1425.38 o -13 1 3 43779.30 35920.13 4122.80 o -11 1 3 299760.75 280183.41 16659.79 o -9 1 3 32641.34 27958.22 1318.36 o -7 1 3 4130.18 4850.70 736.18 o -5 1 3 423908.00 435522.16 19640.06 o -3 1 3 1487.04 1344.85 355.73 o 1 1 3 54075.60 55904.54 2333.32 o 3 1 3 2922351.75 3102162.25 191168.08 o 5 1 3 16534.39 16516.12 1254.50 o 7 1 3 4944.52 5884.26 722.23 o 9 1 3 16899.08 16687.64 1005.59 o 11 1 3 37802.31 34089.26 2651.36 o 13 1 3 85971.59 77885.27 4223.36 o 15 1 3 338.05 982.77 1284.85 o -16 2 3 36333.77 36500.45 3824.97 o -14 2 3 330.66 3300.06 2157.93 o -12 2 3 1316.42 1480.62 1386.32 o -10 2 3 53697.60 45880.21 2386.43 o -8 2 3 49665.79 48335.41 2296.09 o -6 2 3 4196.37 4295.98 701.31 o -4 2 3 335329.31 321996.13 13467.07 o -2 2 3 38.38 11.30 407.56 o 0 2 3 616.88 961.03 455.07 o 2 2 3 122210.57 130987.12 7420.10 o 4 2 3 4795.16 4722.54 676.50 o 6 2 3 61831.55 62702.61 3537.77 o 8 2 3 7221.46 8031.60 1596.89 o 10 2 3 424554.75 380123.47 14128.29 o 12 2 3 26644.09 25286.62 5680.99 o 14 2 3 59712.64 56096.84 4778.56 o 16 2 3 21841.48 22072.35 4089.91 o -13 3 3 20734.29 21388.28 3131.17 o -11 3 3 156370.45 150872.73 6139.83 o -9 3 3 22343.42 24921.77 2200.24 o -7 3 3 662.14 1069.51 1006.24 o -5 3 3 187459.34 175828.27 6853.78 o -3 3 3 1528.85 1850.30 753.55 o -1 3 3 822.27 1287.16 697.06 o 1 3 3 25304.15 25762.26 2088.99 o 3 3 3 1159433.13 1199561.50 50846.54 o 5 3 3 12094.29 12415.55 1374.74 o 7 3 3 1935.69 1826.43 1094.23 o 9 3 3 12035.58 11824.88 1714.73 o 11 3 3 20647.93 18323.41 2061.97 o 13 3 3 47942.00 48955.93 5969.53 o -10 4 3 25180.45 27692.51 2663.37 o -8 4 3 20727.08 20279.05 2354.83 o -6 4 3 1920.44 2160.99 1300.94 o -4 4 3 125559.75 122868.79 6679.43 o -2 4 3 445.17 351.33 1198.19 o 0 4 3 416.80 -318.39 1016.06 o 2 4 3 52170.52 51477.79 4743.66 o 4 4 3 3.55 712.52 966.37 o 6 4 3 26401.04 27524.85 2553.82 o 8 4 3 872.71 2511.63 1712.42 o 10 4 3 173851.11 159931.72 9328.12 o -3 5 3 757.62 1141.67 1153.90 o 1 5 3 7500.10 7427.18 1628.44 o 3 5 3 344550.63 328735.69 16714.34 o -16 0 4 6545.68 4879.38 4627.19 o -14 0 4 28138.20 29737.20 3282.10 o -12 0 4 137204.98 132235.47 5205.10 o -10 0 4 10250.22 10742.67 1797.81 o -8 0 4 1328545.75 1355351.50 36365.15 o -6 0 4 720.78 810.99 538.51 o -2 0 4 16818.38 15659.00 2178.96 o 0 0 4 3595.28 3637.04 1200.66 o 2 0 4 24759.12 29486.10 2106.50 o 4 0 4 10746.81 9493.46 755.12 o 6 0 4 1150828.50 1154717.38 43407.70 o 8 0 4 115593.87 102602.51 8620.82 o 10 0 4 61948.90 60115.10 4150.22 o 12 0 4 22412.63 21661.78 2364.24 o 14 0 4 1671.34 7039.47 4638.15 o 16 0 4 1572.74 -1480.26 4046.05 o -17 1 4 814.03 3488.09 2005.21 o -15 1 4 71155.84 65392.93 6487.27 o -13 1 4 572.81 1403.44 1302.79 o -11 1 4 8386.78 8598.34 1258.97 o -9 1 4 209793.20 193059.39 8143.38 o -7 1 4 73959.55 72122.79 4154.55 o -5 1 4 2101.27 2151.02 437.94 o -3 1 4 285153.94 270842.09 8157.23 o -1 1 4 1844596.13 1866688.88 89090.13 o 1 1 4 14755.08 14326.67 944.62 o 5 1 4 1630.81 1891.39 346.52 o 7 1 4 88370.04 85062.22 4096.11 o 9 1 4 6376.50 6472.15 937.60 o 11 1 4 28089.59 27073.84 2452.80 o 13 1 4 43687.47 37128.13 3085.24 o 15 1 4 1563.75 3879.35 1526.49 o -16 2 4 5687.92 7057.51 2270.19 o -14 2 4 22819.07 20942.41 2914.64 o -12 2 4 97785.30 83015.59 6329.39 o -10 2 4 7848.22 6637.19 1281.15 o -8 2 4 904610.63 852006.44 35470.30 o -6 2 4 224.64 542.57 505.93 o -4 2 4 20662.09 17965.59 1055.56 o -2 2 4 13569.11 14641.63 884.87 o 0 2 4 509.42 1087.82 468.28 o 2 2 4 18883.41 20436.01 1303.94 o 4 2 4 2569.70 2410.27 678.81 o 6 2 4 728022.31 787865.31 55493.50 o 8 2 4 79090.13 71756.12 2633.35 o 10 2 4 46914.13 42490.63 2627.20 o 12 2 4 16163.32 17646.49 2529.07 o 14 2 4 1374.09 3499.99 1616.01 o 16 2 4 1732.04 3004.38 2434.21 o -13 3 4 652.27 2909.25 2234.71 o -11 3 4 4725.00 6299.02 2166.84 o -9 3 4 105085.36 97153.87 3703.68 o -7 3 4 38047.59 34970.23 2745.89 o -5 3 4 892.92 368.36 765.46 o -3 3 4 125143.66 116599.88 4038.70 o -1 3 4 750230.69 810154.69 36876.03 o 1 3 4 10177.69 9423.20 1195.98 o 3 3 4 8595.82 10264.43 1303.60 o 5 3 4 43.60 591.29 776.83 o 7 3 4 43167.23 42892.10 2654.93 o 9 3 4 4602.77 3849.27 1283.05 o 11 3 4 18421.70 18609.89 2045.98 o 13 3 4 25119.49 26998.72 3504.16 o -10 4 4 3781.00 5438.13 1621.10 o -8 4 4 367168.75 330799.84 17549.87 o -6 4 4 54.39 864.00 1140.62 o -4 4 4 5653.66 7464.45 1356.65 o -2 4 4 9015.19 8874.71 1506.09 o 0 4 4 1005.82 1743.17 1111.67 o 2 4 4 11172.19 11967.36 1634.74 o 4 4 4 340.28 950.03 966.17 o 6 4 4 263302.81 249789.52 14084.99 o 8 4 4 31205.37 29683.82 2677.01 o 10 4 4 23635.12 25069.57 2652.02 o -3 5 4 40804.55 41714.55 3169.03 o -1 5 4 214163.66 205193.22 19197.52 o 1 5 4 3735.35 4606.32 1466.56 o 3 5 4 3901.51 6672.56 1615.09 o -16 0 5 11629.77 8442.98 5054.82 o -14 0 5 27218.38 26448.78 3137.29 o -12 0 5 165887.33 168960.02 5926.89 o -10 0 5 21027.09 24300.17 2429.35 o -8 0 5 116715.48 112183.69 4199.56 o -6 0 5 57624.67 47819.50 5078.08 o -4 0 5 4045.79 4847.63 802.88 o -2 0 5 54691.24 50633.84 7782.28 o 0 0 5 579.32 814.14 740.13 o 2 0 5 109839.81 135637.77 9053.79 o 4 0 5 50623.00 53212.95 4923.32 o 6 0 5 196.91 995.41 635.21 o 8 0 5 1922.77 1933.02 552.96 o 10 0 5 28342.23 25792.16 2428.73 o 12 0 5 11962.73 13031.12 1981.57 o 14 0 5 37838.98 41567.95 8135.96 o 16 0 5 5037.81 2993.42 4758.77 o -17 1 5 2230.68 3192.34 1590.23 o -15 1 5 7119.60 9108.43 1885.24 o -13 1 5 45397.56 40109.59 2970.02 o -11 1 5 603.65 213.32 793.88 o -9 1 5 169.16 532.03 598.75 o -7 1 5 72297.40 71162.35 4471.33 o -5 1 5 923624.56 902253.56 49290.80 o -3 1 5 10036.01 10528.42 982.87 o 1 1 5 170628.92 168934.02 10135.37 o 3 1 5 26042.99 26902.95 1885.58 o 5 1 5 18497.82 17122.08 873.15 o 7 1 5 3916.42 4583.55 521.59 o 9 1 5 8268.26 7123.97 1003.16 o 11 1 5 477.08 579.27 1157.75 o 13 1 5 2989.43 5134.80 1478.26 o 15 1 5 333.00 1408.40 1340.41 o -16 2 5 8001.00 6338.30 2143.20 o -14 2 5 21140.16 22081.43 2905.16 o -12 2 5 123620.76 111049.69 15493.12 o -10 2 5 15126.86 14666.31 1622.43 o -8 2 5 71786.31 73979.16 4640.03 o -6 2 5 32569.16 31715.44 1349.67 o -4 2 5 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