#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2004266.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2004266_Fobs loop_ _publ_author_name 'Frydenvang, K.' 'Castiglione, M.' _publ_section_title ; Muscarinic Antagonist: 8,8-Dimethyl-3',3'-diphenylspiro(8-azoniabicyclo[3.2.1]octane-3,2'-1',3'-dioxolane)-4'-one Iodide ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2644 _journal_page_last 2647 _journal_volume 51 _journal_year 1995 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 992.00 _[local]_cod_data_source_file jz1064sup2.hkl _[local]_cod_data_source_block BVT44Me #BEGIN Tags that were not found in dictionaries: _shelx_title ' BVT44Me' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.17 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1 0 0 1703.22 1861.14 52.92 o 2 0 0 2172.08 1973.88 58.52 o 3 0 0 13172.29 12704.52 347.53 o 4 0 0 18953.21 17404.14 476.73 o 5 0 0 37093.77 34053.75 907.69 o 6 0 0 14082.36 13337.95 367.01 o 7 0 0 1420.73 1331.75 47.15 o 8 0 0 2473.17 2532.66 80.93 o 9 0 0 6912.75 6598.17 174.80 o 10 0 0 12081.85 11893.97 330.46 o 11 0 0 3875.84 3939.23 124.89 o 12 0 0 17.58 24.74 16.55 o 13 0 0 346.23 338.30 27.24 o 14 0 0 2907.49 3168.76 97.91 o 15 0 0 5193.45 5572.57 152.39 o 16 0 0 2257.19 2275.81 70.25 o 17 0 0 69.49 50.68 10.60 o 1 1 0 525.85 518.79 16.89 o 2 1 0 16362.31 15855.18 436.82 o 3 1 0 14116.93 13920.09 381.14 o 4 1 0 13525.43 13667.54 377.35 o 5 1 0 468.66 508.45 25.60 o 6 1 0 1007.62 921.91 36.46 o 7 1 0 12594.30 12436.03 339.77 o 8 1 0 2161.90 2152.47 71.19 o 9 1 0 1792.12 1693.24 60.59 o 10 1 0 178.74 181.26 21.03 o 11 1 0 239.80 235.65 23.62 o 12 1 0 3320.72 3313.05 109.81 o 13 1 0 202.66 225.82 23.88 o 14 1 0 18.73 23.44 14.05 o 15 1 0 15.32 16.03 12.41 o 16 1 0 46.72 77.06 13.01 o 17 1 0 395.10 390.36 18.79 o 0 2 0 35491.63 31021.09 821.58 o 1 2 0 144.14 166.44 10.43 o 2 2 0 1155.91 1219.87 37.49 o 3 2 0 36.44 61.97 13.01 o 4 2 0 17588.32 17635.13 485.86 o 5 2 0 3361.98 3297.53 97.83 o 6 2 0 1595.94 1539.30 54.21 o 7 2 0 1505.92 1574.81 55.42 o 8 2 0 2225.28 2268.74 75.42 o 9 2 0 2637.02 2469.83 81.97 o 10 2 0 6332.64 6400.36 189.19 o 11 2 0 1072.38 1046.20 48.96 o 12 2 0 17.68 72.23 18.36 o 13 2 0 1048.84 1110.50 50.42 o 14 2 0 1083.09 1079.04 45.94 o 15 2 0 376.74 422.69 25.60 o 16 2 0 478.16 489.66 25.25 o 17 2 0 193.39 192.90 13.62 o 1 3 0 38681.20 36631.93 990.60 o 2 3 0 55253.33 52504.69 1426.99 o 3 3 0 14083.27 13892.85 380.19 o 4 3 0 17663.97 17699.69 488.79 o 5 3 0 1725.09 1868.73 61.45 o 6 3 0 14949.57 16163.23 444.15 o 7 3 0 17371.73 17239.94 469.40 o 8 3 0 5005.50 4654.71 139.37 o 9 3 0 4671.34 4636.01 139.72 o 10 3 0 134.83 156.35 21.20 o 11 3 0 3875.36 3945.18 127.31 o 12 3 0 5198.43 5302.18 162.47 o 13 3 0 3981.61 4100.41 129.89 o 14 3 0 1645.00 1727.37 62.32 o 15 3 0 6.54 23.79 12.15 o 16 3 0 1958.74 1927.25 60.68 o 17 3 0 2776.05 2829.51 76.80 o 0 4 0 8471.29 7972.15 219.36 o 1 4 0 2832.72 2669.62 76.02 o 2 4 0 5678.04 5576.19 154.63 o 3 4 0 1408.23 1324.86 43.44 o 4 4 0 97.36 87.48 14.22 o 5 4 0 6608.81 6928.28 191.09 o 6 4 0 11651.70 12797.26 348.73 o 7 4 0 28.07 57.83 17.58 o 8 4 0 1553.49 1778.23 66.20 o 9 4 0 2029.13 2123.86 78.52 o 10 4 0 348.74 363.47 29.56 o 11 4 0 1682.21 1666.00 67.49 o 12 4 0 99.01 74.30 19.65 o 13 4 0 5.40 28.62 16.46 o 14 4 0 525.31 510.43 29.99 o 15 4 0 68.64 79.30 14.22 o 16 4 0 175.55 215.48 16.72 o 17 4 0 4.42 15.77 8.36 o 1 5 0 468.38 435.87 20.43 o 2 5 0 8518.88 7971.63 221.94 o 3 5 0 4398.08 4360.71 123.08 o 4 5 0 173.20 170.83 16.81 o 5 5 0 104.33 112.39 17.50 o 6 5 0 3409.09 3476.12 108.77 o 7 5 0 4482.84 4778.22 146.70 o 8 5 0 7434.68 7637.04 221.25 o 9 5 0 138.17 154.71 24.31 o 10 5 0 266.52 319.60 29.22 o 11 5 0 3471.05 3716.08 123.94 o 12 5 0 683.36 696.00 40.34 o 13 5 0 3488.49 3663.24 118.60 o 14 5 0 233.29 231.34 21.38 o 15 5 0 5.73 10.77 11.64 o 16 5 0 1352.23 1366.83 44.73 o 0 6 0 1029.30 880.62 32.84 o 1 6 0 15736.49 14705.12 410.36 o 2 6 0 5220.86 5088.00 143.51 o 3 6 0 735.41 683.85 30.43 o 4 6 0 24668.13 25324.23 694.28 o 5 6 0 9205.95 8832.17 243.84 o 6 6 0 9189.64 9510.59 265.21 o 7 6 0 32.37 39.65 21.20 o 8 6 0 2209.93 2378.21 89.90 o 9 6 0 4550.60 4869.93 155.58 o 10 6 0 8811.25 9099.28 266.33 o 11 6 0 5895.35 5723.15 176.43 o 12 6 0 9.89 12.15 17.24 o 13 6 0 1548.47 1638.85 64.47 o 14 6 0 4095.11 4002.41 115.24 o 15 6 0 2149.98 2030.77 64.82 o 16 6 0 1139.17 1216.77 39.48 o 1 7 0 944.36 904.15 35.60 o 2 7 0 2023.07 2015.60 65.94 o 3 7 0 76.67 83.43 15.51 o 4 7 0 1951.41 2160.75 72.57 o 5 7 0 741.54 764.87 38.18 o 6 7 0 88.19 102.74 21.55 o 7 7 0 1275.97 1453.89 64.64 o 8 7 0 578.15 667.13 43.96 o 9 7 0 84.40 63.09 23.70 o 10 7 0 0.05 -20.69 18.88 o 11 7 0 472.40 528.44 37.23 o 12 7 0 542.77 556.71 36.03 o 13 7 0 303.17 266.94 24.74 o 14 7 0 6.13 46.29 13.19 o 15 7 0 17.62 -7.67 11.03 o 16 7 0 41.19 31.55 9.57 o 0 8 0 562.42 444.75 25.25 o 1 8 0 9233.62 8596.10 240.65 o 2 8 0 1226.60 1170.75 45.77 o 3 8 0 3045.25 3002.67 95.67 o 4 8 0 4037.55 3778.74 117.22 o 5 8 0 1623.88 1610.07 63.61 o 6 8 0 6320.84 6667.98 198.33 o 7 8 0 1162.26 1294.34 65.51 o 8 8 0 1024.98 1073.52 58.44 o 9 8 0 4622.78 4684.02 154.63 o 10 8 0 2395.54 2528.44 95.16 o 11 8 0 1086.64 1139.54 54.65 o 12 8 0 284.50 228.41 25.08 o 13 8 0 218.94 239.10 22.58 o 14 8 0 1925.89 1796.50 60.33 o 15 8 0 2234.13 2280.81 66.45 o 1 9 0 963.42 811.76 37.67 o 2 9 0 6799.62 6474.57 188.24 o 3 9 0 9824.84 9805.71 276.07 o 4 9 0 4500.32 4762.28 146.44 o 5 9 0 336.47 402.43 34.39 o 6 9 0 1947.35 2228.41 89.38 o 7 9 0 5203.09 5947.76 192.73 o 8 9 0 9634.14 10339.76 304.52 o 9 9 0 1528.31 1508.70 69.99 o 10 9 0 11.65 23.70 20.00 o 11 9 0 3062.77 3120.49 108.17 o 12 9 0 4830.88 4846.31 148.08 o 13 9 0 2956.72 3035.77 96.10 o 14 9 0 367.24 361.14 21.72 o 15 9 0 676.90 619.38 24.05 o 0 10 0 1000.54 978.54 45.16 o 1 10 0 118.53 127.48 19.91 o 2 10 0 85.79 79.30 19.31 o 3 10 0 101.50 98.78 22.07 o 4 10 0 2271.86 2375.97 90.42 o 5 10 0 40.72 99.47 26.37 o 6 10 0 37.04 26.29 25.86 o 7 10 0 4.27 12.41 27.32 o 8 10 0 79.26 39.30 26.03 o 9 10 0 16.02 -14.31 21.98 o 10 10 0 202.41 206.26 26.55 o 11 10 0 74.19 80.42 19.65 o 12 10 0 62.03 69.99 16.89 o 13 10 0 28.10 32.58 13.45 o 14 10 0 147.25 136.70 14.14 o 1 11 0 1186.12 1192.81 57.32 o 2 11 0 6073.24 5935.44 185.05 o 3 11 0 7874.96 7461.81 227.29 o 4 11 0 675.93 766.94 48.96 o 5 11 0 141.06 179.62 30.86 o 6 11 0 118.98 146.35 31.46 o 7 11 0 3859.50 4240.04 151.78 o 8 11 0 5760.92 6012.75 192.21 o 9 11 0 624.96 606.36 42.06 o 10 11 0 23.57 17.41 18.10 o 11 11 0 225.83 276.33 24.13 o 12 11 0 3773.69 3607.13 112.05 o 13 11 0 1191.28 1187.64 43.53 o 0 12 0 13424.63 13370.09 383.12 o 1 12 0 687.91 654.54 44.30 o 2 12 0 1020.60 955.01 54.30 o 3 12 0 28.58 83.09 25.94 o 4 12 0 4039.39 4296.50 148.25 o 5 12 0 4382.74 4580.15 158.33 o 6 12 0 4022.95 4386.05 154.11 o 7 12 0 960.55 1037.66 61.37 o 8 12 0 327.45 365.54 35.86 o 9 12 0 2997.86 3078.35 107.74 o 10 12 0 3709.49 3577.66 116.10 o 11 12 0 657.36 603.17 33.79 o 12 12 0 197.20 199.71 17.93 o 13 12 0 25.46 26.20 10.60 o 1 13 0 510.79 548.53 43.96 o 2 13 0 373.26 336.32 37.06 o 3 13 0 114.75 152.04 29.99 o 4 13 0 271.02 310.81 37.41 o 5 13 0 90.75 104.38 30.43 o 6 13 0 5.73 -46.97 26.12 o 7 13 0 8.61 59.39 25.34 o 8 13 0 0.83 10.77 20.08 o 9 13 0 4.56 -2.15 16.81 o 10 13 0 10.14 31.03 15.60 o 11 13 0 181.51 211.69 18.79 o 12 13 0 38.80 49.82 10.77 o 0 14 0 3202.23 3535.34 129.55 o 1 14 0 1770.02 1708.32 79.21 o 2 14 0 1261.34 1233.23 65.25 o 3 14 0 273.30 257.37 33.96 o 4 14 0 3810.63 3883.90 137.65 o 5 14 0 3367.09 3710.05 133.86 o 6 14 0 1476.50 1590.24 73.78 o 7 14 0 119.11 108.77 24.65 o 8 14 0 485.15 483.28 32.93 o 9 14 0 1269.07 1260.38 52.06 o 10 14 0 1413.28 1377.52 50.51 o 11 14 0 980.52 876.49 34.30 o 1 15 0 738.78 709.88 47.84 o 2 15 0 2983.41 2976.81 111.53 o 3 15 0 1825.27 1825.46 79.99 o 4 15 0 1118.64 1164.80 61.11 o 5 15 0 61.42 52.84 24.91 o 6 15 0 1210.73 1229.70 57.75 o 7 15 0 1783.20 1663.07 66.97 o 8 15 0 1220.04 1218.15 50.08 o 9 15 0 785.96 767.28 33.61 o 10 15 0 17.36 -3.10 10.60 o 0 16 0 17.08 33.96 22.93 o 1 16 0 52.06 60.94 24.13 o 2 16 0 37.50 54.82 22.93 o 3 16 0 101.97 164.97 26.81 o 4 16 0 6.96 8.19 21.63 o 5 16 0 884.44 933.72 50.08 o 6 16 0 52.35 60.08 18.79 o 7 16 0 221.49 199.88 20.51 o 8 16 0 12.90 28.01 11.64 o 1 17 0 685.15 700.57 43.01 o 2 17 0 2085.56 2042.58 79.56 o 3 17 0 1826.81 1941.73 75.33 o 4 17 0 858.48 979.83 47.32 o 5 17 0 34.43 -5.09 15.51 o 6 17 0 1703.48 1588.00 54.04 o 0 18 0 2055.82 2018.79 71.11 o 1 18 0 717.18 636.79 34.65 o 2 18 0 55.20 19.48 17.58 o 3 18 0 241.00 204.36 22.75 o -17 1 1 1392.39 1452.25 46.89 o -16 1 1 441.21 479.92 25.51 o -15 1 1 270.99 296.67 22.67 o -14 1 1 3993.24 4290.12 126.01 o -13 1 1 7082.59 7200.99 209.88 o -12 1 1 3189.97 3084.12 103.26 o -11 1 1 2689.79 2835.63 96.19 o -10 1 1 63.38 119.72 16.98 o -9 1 1 8121.67 7823.90 218.76 o -8 1 1 19354.93 18567.38 514.82 o -7 1 1 6858.27 6230.73 172.56 o -6 1 1 1117.30 1097.74 40.60 o -5 1 1 54.66 44.30 14.22 o -4 1 1 18780.01 18707.01 515.17 o -3 1 1 46771.98 45312.84 1234.87 o -2 1 1 831.20 763.32 27.67 o -1 1 1 123.55 109.55 11.81 o 0 1 1 2088.77 1866.75 51.63 o 1 1 1 7489.48 7183.41 196.52 o 2 1 1 19690.12 18670.81 509.39 o 3 1 1 6259.78 6286.84 171.87 o 4 1 1 5860.27 6156.09 172.04 o 5 1 1 639.64 608.00 29.56 o 6 1 1 20753.18 20206.67 561.45 o 7 1 1 9182.41 8740.64 238.06 o 8 1 1 6769.00 6510.77 185.74 o 9 1 1 585.82 506.98 29.13 o 10 1 1 1517.87 1540.94 61.45 o 11 1 1 4113.68 4104.03 130.49 o 12 1 1 8385.46 8105.49 234.18 o 13 1 1 2644.56 2628.51 90.76 o 14 1 1 90.76 121.70 17.58 o 15 1 1 1708.91 1675.23 56.11 o 16 1 1 1955.93 1946.47 59.64 o -17 2 1 511.71 519.82 23.62 o -16 2 1 1398.51 1454.66 49.65 o -15 2 1 4591.61 4732.89 133.34 o -14 2 1 2421.02 2439.15 81.02 o -13 2 1 495.40 518.53 33.87 o -12 2 1 2019.62 1965.26 74.30 o -11 2 1 7610.17 7736.07 223.84 o -10 2 1 8331.05 8232.54 236.34 o -9 2 1 3692.57 3366.57 104.55 o -8 2 1 73.10 75.59 14.57 o -7 2 1 2483.90 2465.69 77.75 o -6 2 1 6138.50 5738.23 161.52 o -5 2 1 8961.12 9193.06 249.09 o -4 2 1 27131.29 27723.04 762.45 o -3 2 1 6840.61 7131.35 194.79 o -2 2 1 375.17 393.47 18.27 o -1 2 1 22844.35 22479.29 622.13 o 0 2 1 1776.44 1577.92 44.91 o 1 2 1 10208.29 10088.77 281.07 o 2 2 1 9197.35 8561.45 237.98 o 3 2 1 19479.18 19173.05 525.60 o 4 2 1 12210.30 12062.39 332.70 o 5 2 1 9176.13 9136.86 247.63 o 6 2 1 2548.40 2648.76 85.33 o 7 2 1 9.68 11.72 14.14 o 8 2 1 3136.94 2830.89 91.71 o 9 2 1 7783.96 7833.90 222.46 o 10 2 1 8378.67 8111.52 234.79 o 11 2 1 960.31 967.94 47.15 o 12 2 1 11.50 26.81 16.89 o 13 2 1 3804.67 3947.33 125.41 o 14 2 1 3216.72 3191.52 96.97 o 15 2 1 1143.53 1159.80 42.92 o 16 2 1 727.43 716.69 29.13 o -17 3 1 459.34 443.03 21.12 o -16 3 1 550.16 585.76 28.44 o -15 3 1 307.26 340.72 24.05 o -14 3 1 36.21 73.44 17.07 o -13 3 1 3.77 1.47 15.77 o -12 3 1 191.00 238.58 24.56 o -11 3 1 28.73 13.45 16.46 o -10 3 1 1.37 0.09 15.43 o -9 3 1 180.90 183.07 19.65 o -8 3 1 395.58 447.51 27.06 o -7 3 1 1095.52 1146.44 45.68 o -6 3 1 186.48 201.43 21.72 o -5 3 1 483.94 497.59 26.72 o -4 3 1 3475.41 3523.01 102.22 o -3 3 1 1334.32 1169.11 39.39 o -2 3 1 298.26 332.44 17.50 o -1 3 1 7.62 26.29 10.43 o 0 3 1 579.23 544.30 20.86 o 1 3 1 188.49 157.30 12.50 o 2 3 1 5077.74 4842.01 133.77 o 3 3 1 342.15 382.43 19.57 o 4 3 1 6999.97 7111.78 196.43 o 5 3 1 732.82 747.28 33.36 o 6 3 1 2184.39 2360.19 79.30 o 7 3 1 205.03 242.80 23.01 o 8 3 1 10.75 20.17 15.86 o 9 3 1 328.89 296.59 26.81 o 10 3 1 691.41 700.31 39.73 o 11 3 1 453.43 475.61 33.53 o 12 3 1 411.64 432.68 31.55 o 13 3 1 24.78 28.62 16.46 o 14 3 1 59.32 55.68 15.08 o 15 3 1 31.16 43.01 11.81 o 16 3 1 3.76 30.08 10.00 o -17 4 1 154.12 192.81 13.62 o -16 4 1 1590.17 1683.42 55.59 o -15 4 1 2874.77 3023.96 90.93 o -14 4 1 2369.96 2417.51 79.99 o -13 4 1 6.69 7.24 16.29 o -12 4 1 906.43 934.67 47.06 o -11 4 1 6837.05 6934.92 205.40 o -10 4 1 9771.65 9740.47 278.40 o -9 4 1 5603.56 5706.34 168.76 o -8 4 1 7.32 23.19 15.00 o -7 4 1 11574.98 12041.62 327.27 o -6 4 1 6802.31 6733.66 190.74 o -5 4 1 30500.39 31156.06 847.96 o -4 4 1 11041.69 10851.65 298.91 o -3 4 1 253.48 288.74 18.19 o -2 4 1 6088.59 5678.84 156.96 o -1 4 1 51091.14 47522.54 1297.10 o 0 4 1 31035.18 29424.04 788.83 o 1 4 1 3076.80 2914.15 83.18 o 2 4 1 55.46 81.28 12.33 o 3 4 1 6985.48 6397.25 175.66 o 4 4 1 6972.82 6507.23 179.71 o 5 4 1 16496.22 16940.60 461.64 o 6 4 1 16604.79 17908.45 490.69 o 7 4 1 571.31 612.65 35.86 o 8 4 1 4884.68 5117.30 155.75 o 9 4 1 7217.56 7461.90 219.70 o 10 4 1 7934.38 8171.51 239.79 o 11 4 1 919.10 1018.96 50.08 o 12 4 1 67.49 57.66 18.45 o 13 4 1 3362.47 3519.30 114.03 o 14 4 1 2919.67 2909.58 89.04 o 15 4 1 2807.70 2751.76 82.49 o 16 4 1 109.30 117.65 12.15 o -17 5 1 587.39 566.11 23.53 o -16 5 1 1079.29 1133.60 41.11 o -15 5 1 344.38 407.95 24.48 o -14 5 1 2698.62 2821.41 89.21 o -13 5 1 2400.73 2473.02 88.00 o -12 5 1 3684.48 3713.32 122.48 o -11 5 1 336.98 333.91 29.39 o -10 5 1 1428.13 1503.10 63.78 o -9 5 1 2577.47 2620.32 93.17 o -8 5 1 9194.53 9662.03 272.28 o -7 5 1 5536.67 5696.17 168.94 o -6 5 1 1132.63 1080.33 46.46 o -5 5 1 2773.56 3009.82 92.48 o -4 5 1 3537.91 3213.32 96.19 o -3 5 1 8664.24 8454.31 233.06 o -2 5 1 20934.34 20241.66 570.68 o -1 5 1 1800.82 1632.13 51.46 o 0 5 1 189.94 164.37 14.14 o 1 5 1 15061.25 14424.22 399.41 o 2 5 1 5315.87 4877.26 136.79 o 3 5 1 27728.08 27524.37 758.66 o 4 5 1 997.31 1149.97 43.27 o 5 5 1 674.49 658.94 32.67 o 6 5 1 797.26 748.84 38.27 o 7 5 1 11992.18 13414.14 369.33 o 8 5 1 5665.16 5924.15 181.18 o 9 5 1 24.19 45.42 19.91 o 10 5 1 208.82 176.61 25.51 o 11 5 1 4183.75 4009.13 131.36 o 12 5 1 1691.49 1744.96 69.64 o 13 5 1 1186.42 1253.58 53.09 o 14 5 1 156.44 147.65 17.50 o 15 5 1 243.18 252.03 18.70 o 16 5 1 526.64 479.40 20.69 o -16 6 1 8.93 9.22 10.60 o -15 6 1 26.96 16.98 12.15 o -14 6 1 173.97 181.69 20.51 o -13 6 1 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