#------------------------------------------------------------------------------ #$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301806 $ #$URL: svn://www.crystallography.net/cod/cif/2/23/90/2239038.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2239038 loop_ _publ_author_name 'Takouachet, Radhwane' 'Benali-Cherif, Rim' 'Benali-Cherif, Nourredine' _publ_section_title ; Cytosinium hydrogen selenite ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o186 _journal_page_last o187 _journal_paper_doi 10.1107/S1600536814001275 _journal_volume 70 _journal_year 2014 _chemical_formula_iupac 'C4 H6 N3 O +, H Se O3 -' _chemical_formula_moiety 'C4 H6 N3 O +, H O3 Se -' _chemical_formula_sum 'C4 H7 N3 O4 Se' _chemical_formula_weight 240.09 _chemical_name_common ; Cytosinium hydrogen selenite ; _chemical_name_systematic ; 6-Amino-2-methylidene-2,3-dihydropyrimidin-1-ium hydrogen selenite ; _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.0051(3) _cell_length_b 8.6342(2) _cell_length_c 12.7131(3) _cell_measurement_reflns_used 5415 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.51 _cell_measurement_theta_min 3.75 _cell_volume 768.93(4) _computing_cell_refinement 'DENZO and SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Hooft, 1998)' _computing_data_reduction 'DENZO and SCALEPACK (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'Platon (Spek, 2009)' _computing_publication_material 'SHELXL-2013 (Sheldrick, 2008) and Platon (Spek, 2009)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2008)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w - \q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0673 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 4568 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.995 _diffrn_reflns_theta_min 3.746 _exptl_absorpt_coefficient_mu 4.863 _exptl_absorpt_correction_T_max 0.3690 _exptl_absorpt_correction_T_min 0.2954 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Blessing, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.074 _exptl_crystal_description prism _exptl_crystal_F_000 472 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.455 _refine_diff_density_min -0.492 _refine_ls_abs_structure_details ; Flack parameter determined using 518 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack -0.02(3) _refine_ls_extinction_coef 0.018(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 125 _refine_ls_number_reflns 1494 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0513 _refine_ls_R_factor_gt 0.0416 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.8215P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0929 _refine_ls_wR_factor_ref 0.0977 _reflns_number_gt 1283 _reflns_number_total 1494 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file su2689sup1.cif _cod_data_source_block I _cod_database_code 2239038 _cod_database_fobs_code 2239038 #BEGIN Tags that were not found in dictionaries: _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_hkl_checksum 41568 _shelx_hkl_file ; -9 2 -2 473.70 141.97 -9 2 -1 281.27 198.37 -9 1 -2 310.35 210.07 -9 1 -1 472.77 157.35 -9 0 0 207.30 181.40 8 -6 -4 -121.45 130.42 8 -6 -3 -88.62 158.95 8 -6 -2 -45.52 140.05 8 -6 -1 -137.34 145.27 8 -6 0 185.45 157.81 8 -5 -6 56.92 73.49 8 -5 -5 40.73 44.31 8 -5 -4 443.12 187.27 -8 5 -4 143.83 150.05 -8 5 -3 -28.02 138.42 8 -5 -3 128.23 144.21 -8 5 -2 874.36 184.24 8 -5 -2 621.55 142.29 -8 5 -1 228.23 178.11 8 -5 -1 68.50 127.42 8 -5 0 310.32 138.27 8 -4 -8 626.51 147.20 8 -4 -7 98.64 128.85 8 -4 -6 94.68 87.93 8 -4 -5 19.13 35.64 -8 4 -5 121.01 138.13 8 -4 -4 153.40 112.07 -8 4 -4 783.54 183.51 8 -4 -4 1175.54 141.52 8 -4 -3 212.43 145.57 -8 4 -3 -30.13 152.11 8 -4 -3 -28.71 94.98 -8 4 -2 1585.00 195.84 8 -4 -2 1085.11 158.58 -8 4 -1 396.98 145.46 8 -4 -1 267.71 113.59 8 -4 0 1116.06 164.04 8 -3 -8 402.58 158.92 8 -3 -7 73.85 121.70 8 -3 -6 998.01 166.60 8 -3 -5 30.98 85.38 -8 3 -5 55.35 123.59 8 -3 -5 306.42 109.68 8 -3 -4 779.12 126.14 8 -3 -4 588.35 113.34 -8 3 -4 647.82 147.48 8 -3 -3 176.57 115.62 8 -3 -3 77.89 131.35 -8 3 -3 331.20 153.86 8 -3 -2 457.27 92.79 -8 3 -2 860.39 156.73 8 -3 -2 314.18 121.50 8 -3 -1 73.13 110.29 -8 3 -1 75.93 160.14 8 -3 0 999.16 124.62 8 -2 -9 44.19 156.30 8 -2 -8 1.74 134.63 8 -2 -7 -98.84 139.87 8 -2 -6 225.97 119.15 8 -2 -5 255.95 129.61 8 -2 -5 28.07 101.01 8 -2 -4 104.46 97.48 8 -2 -4 316.35 93.63 -8 2 -4 -199.98 151.68 -8 2 -3 -50.72 116.66 8 -2 -3 -92.87 89.65 8 -2 -3 62.24 81.73 8 -2 -2 6.69 80.27 8 -2 -2 51.07 64.85 -8 2 -2 86.71 176.10 -8 2 -1 367.03 208.84 8 -2 -1 126.69 106.19 8 -2 -1 113.25 87.67 8 -2 0 39.04 66.86 8 -2 0 55.08 57.25 8 -1 -9 -1.26 124.66 8 -1 -8 682.57 116.57 8 1 -7 94.37 103.93 8 -1 -7 -9.70 119.13 8 -1 -6 828.14 137.12 8 1 -6 546.82 121.41 8 1 -5 64.68 94.32 8 -1 -5 316.23 122.48 8 -1 -4 520.75 108.65 8 1 -4 497.35 84.15 8 -1 -4 190.40 91.00 8 1 -3 10.18 68.59 8 -1 -3 81.13 80.37 8 -1 -3 185.34 83.52 -8 1 -3 14.51 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7 -5 -8 167.54 210.71 7 -5 -7 931.28 222.92 -7 5 -7 168.71 121.47 -7 5 -6 -155.54 122.93 7 -5 -6 -13.48 119.64 -7 5 -6 179.38 124.62 -7 5 -5 1841.87 235.00 -7 5 -5 1923.21 226.31 7 -5 -5 754.85 319.88 -7 5 -4 -48.25 108.32 7 -5 -4 50.41 84.25 -7 5 -4 283.42 156.71 7 -5 -3 2844.07 240.45 -7 5 -3 3047.31 336.75 -7 5 -2 -151.08 140.26 7 -5 -2 62.13 110.95 7 -5 -1 2133.82 194.92 -7 5 -1 2259.00 233.70 7 -5 0 195.64 113.86 7 -4 -10 222.47 144.45 7 -4 -9 198.61 119.73 7 -4 -8 -92.23 123.55 -7 4 -8 -21.96 134.83 7 -4 -7 111.53 106.65 -7 4 -7 207.84 110.43 7 -4 -6 179.65 111.78 7 -4 -6 -55.22 101.52 -7 4 -6 112.67 113.39 -7 4 -6 139.32 118.84 7 -4 -5 114.27 109.00 7 -4 -5 250.90 104.35 -7 4 -5 31.79 144.52 -7 4 -5 164.14 95.87 7 -4 -4 112.04 120.36 -7 4 -4 -102.27 115.75 -7 4 -4 299.60 97.27 7 -4 -4 56.19 122.73 -7 4 -3 79.19 125.80 7 -4 -3 226.37 115.92 7 -4 -2 423.35 128.45 -7 4 -2 -66.05 136.98 -7 4 -1 3.71 119.34 7 -4 -1 96.08 90.71 7 -4 0 124.22 97.46 7 -3 -11 280.89 176.27 7 -3 -10 102.48 119.65 7 -3 -9 445.40 122.08 -7 3 -9 283.35 107.29 7 -3 -8 -59.70 107.32 -7 3 -8 -57.46 98.03 7 -3 -7 139.93 131.97 7 -3 -7 198.78 144.92 -7 3 -7 474.81 110.62 7 -3 -6 185.84 106.74 -7 3 -6 -7.94 92.73 7 -3 -6 -21.37 166.47 7 3 -6 -32.40 64.79 7 -3 -5 303.81 124.70 -7 3 -5 735.58 117.68 7 -3 -5 650.65 130.39 -7 3 -5 659.57 140.07 7 3 -5 517.19 93.08 -7 3 -4 -101.33 100.85 7 -3 -4 -75.76 114.60 7 -3 -4 33.09 110.88 7 3 -4 16.85 51.56 7 -3 -3 718.19 106.77 7 -3 -3 977.61 136.03 7 3 -3 687.41 59.72 7 3 -3 724.12 65.24 -7 3 -3 732.85 287.10 -7 3 -2 -100.99 101.49 7 -3 -2 14.51 95.04 -7 3 -1 1086.18 163.79 7 -3 -1 894.18 120.66 7 -3 0 817.38 101.23 7 2 -9 366.74 120.88 -7 2 -9 747.23 152.16 7 2 -8 145.24 112.05 -7 2 -8 250.56 102.56 7 -2 -8 -34.57 133.29 7 -2 -8 122.17 112.53 7 2 -7 811.61 111.28 7 -2 -7 1127.95 122.14 -7 2 -7 1395.81 147.99 7 -2 -7 1176.74 167.40 7 -2 -6 106.90 104.13 7 2 -6 71.24 69.41 7 -2 -6 205.65 105.81 -7 2 -6 147.31 82.89 7 2 -5 2126.40 124.11 7 -2 -5 3181.79 344.92 -7 2 -5 2845.74 244.55 7 -2 -5 2111.81 199.62 7 -2 -4 198.18 88.12 -7 2 -4 331.75 123.63 7 2 -4 159.06 70.86 7 2 -4 198.38 66.86 7 -2 -4 266.02 119.64 7 -2 -3 2719.67 269.31 7 2 -3 3401.97 214.73 -7 2 -3 3526.78 403.06 7 2 -3 2835.68 174.75 7 -2 -3 4006.55 313.55 -7 2 -2 116.32 134.38 7 -2 -2 161.19 96.70 7 -2 -2 46.51 68.54 -7 2 -1 3186.73 280.31 7 -2 -1 3250.90 222.75 7 -2 0 54.77 71.68 7 1 -10 -83.29 114.96 -7 1 -9 296.55 116.41 7 -1 -9 173.64 111.26 7 1 -9 227.69 123.80 7 -1 -8 124.44 100.14 -7 1 -8 110.11 86.53 7 1 -8 23.69 78.89 -7 -1 -8 18.03 19.18 -7 1 -7 1308.79 131.75 7 -1 -7 899.00 180.24 7 1 -7 989.13 118.26 7 -1 -7 1285.29 188.63 -7 1 -6 243.94 77.59 7 -1 -6 108.30 92.20 7 -1 -6 243.29 120.65 7 1 -6 31.42 59.32 7 -1 -5 930.77 124.30 7 -1 -5 1422.51 145.44 7 1 -5 1005.19 105.97 7 -1 -4 143.41 76.27 7 1 -4 100.96 65.86 7 -1 -4 160.48 88.57 7 1 -4 23.30 49.04 -7 1 -3 1938.46 236.72 7 1 -3 1428.44 112.30 7 -1 -3 1636.42 143.00 7 -1 -3 1229.83 146.70 7 1 -3 1025.68 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5 -6 832.37 122.59 6 -5 -6 694.92 104.94 -6 5 -6 705.20 186.83 6 5 -6 427.24 95.43 6 5 -5 41.51 73.13 -6 5 -5 82.75 126.05 6 -5 -5 312.23 124.41 -6 5 -5 154.80 101.30 6 5 -4 1299.27 129.31 -6 5 -4 1796.38 170.12 -6 5 -4 1721.58 152.91 6 -5 -4 1821.77 173.53 -6 5 -3 665.63 146.84 6 5 -3 686.68 67.50 6 -5 -3 596.62 149.23 -6 5 -3 978.47 177.95 6 -5 -2 482.14 110.65 6 -5 -1 574.56 120.38 6 -5 0 906.08 118.50 6 -4 -11 177.38 163.51 6 4 -10 244.54 146.44 -6 4 -10 693.13 114.19 6 -4 -10 697.33 203.92 6 4 -9 506.39 128.20 6 -4 -9 49.74 140.50 -6 4 -9 129.50 148.32 6 4 -8 992.92 120.54 -6 4 -8 1039.09 150.36 6 -4 -8 1297.37 154.47 6 -4 -8 746.24 118.18 6 -4 -7 608.34 128.03 -6 4 -7 868.71 133.18 6 -4 -7 909.08 182.97 6 4 -7 366.20 86.00 6 -4 -6 3032.63 277.19 -6 4 -6 2707.28 204.26 6 -4 -6 2102.86 194.17 6 4 -6 2237.18 193.89 -6 4 -6 3054.12 194.82 6 -4 -5 1353.05 179.64 6 -4 -5 901.83 150.81 6 4 -5 1018.18 97.10 -6 4 -5 1382.25 152.16 -6 4 -5 1169.00 126.19 6 4 -4 2247.84 177.48 -6 4 -4 3208.56 208.56 6 -4 -4 2918.69 218.35 -6 4 -4 2937.97 310.99 6 -4 -3 990.21 159.30 -6 4 -3 1064.30 136.38 6 4 -3 815.76 81.56 -6 4 -3 920.95 180.24 6 -4 -2 3035.71 207.72 -6 4 -2 2987.58 263.18 6 -4 -1 1948.11 184.29 6 -4 0 4972.30 434.72 -6 3 -11 -57.57 121.66 6 3 -10 160.83 123.47 -6 3 -10 454.26 149.09 6 3 -9 -79.40 109.47 -6 -3 -9 234.01 49.96 6 -3 -9 -233.32 124.61 -6 3 -9 83.03 119.02 6 -3 -8 1651.81 259.34 -6 3 -8 1532.60 143.46 6 3 -8 752.92 124.00 6 -3 -8 1219.30 195.15 6 -3 -7 481.30 104.77 6 3 -7 267.64 80.05 -6 3 -7 932.26 131.93 6 -3 -7 716.71 137.11 6 3 -6 835.22 119.41 -6 3 -6 1040.64 110.69 6 -3 -6 870.63 156.15 6 -3 -6 1036.69 132.56 6 -3 -5 816.01 107.84 6 3 -5 694.80 103.35 6 -3 -5 1044.64 264.64 -6 3 -5 968.59 161.94 -6 3 -5 1512.13 416.32 6 -3 -4 2274.58 226.56 -6 3 -4 3097.48 215.93 6 -3 -4 3040.08 227.96 -6 3 -4 3140.27 309.73 6 3 -4 2478.59 175.77 -6 3 -3 1358.59 137.35 -6 3 -3 1497.57 129.96 6 -3 -3 1591.43 171.98 6 3 -3 967.65 101.72 6 3 -2 4251.31 253.58 6 3 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156.50 -5 -9 1 604.53 95.74 5 -9 1 732.29 186.98 -5 -9 2 674.93 120.96 5 -9 2 649.13 197.63 -5 -9 3 582.37 90.16 5 -9 3 694.22 169.59 -5 -9 4 1119.32 118.18 5 -9 4 1215.65 234.27 -5 -9 5 154.55 108.21 5 -9 5 269.32 167.16 -5 -9 6 340.08 126.73 5 -9 6 210.53 135.04 -5 -9 7 253.75 92.99 5 -9 7 100.96 86.54 5 -10 1 447.68 176.17 5 -10 2 828.69 184.85 5 -10 3 336.13 202.85 6 0 010776.46 672.41 6 0 0 9429.84 570.14 6 0 1 1807.24 134.50 6 0 1 1455.35 126.19 -6 0 1 3064.04 312.20 6 0 2 8515.18 700.39 -6 0 2 8510.99 887.26 6 0 3 3653.23 318.51 -6 0 3 4252.15 410.15 6 0 4 8450.71 578.48 -6 0 4 9500.17 857.38 6 0 5 3906.47 235.21 -6 0 5 3749.67 389.39 6 0 6 2697.62 248.73 6 0 7 960.75 84.09 6 0 8 2018.64 186.91 6 0 9 450.48 85.29 6 0 10 1843.68 201.90 6 0 11 376.14 122.29 6 0 12 788.66 119.96 6 1 0 3389.34 190.45 6 1 0 2579.24 152.21 -6 1 0 3649.76 348.60 -6 -1 1 1436.07 184.86 -6 1 1 1269.05 174.32 6 -1 1 1279.13 104.78 -6 -1 2 2695.84 368.24 -6 1 2 2878.70 263.85 6 -1 2 2890.30 180.45 -6 -1 3 518.39 140.53 6 -1 3 457.66 81.88 -6 -1 4 2986.95 215.62 6 -1 4 2675.91 211.90 -6 -1 5 551.26 129.86 6 -1 5 448.22 71.88 6 1 6 1376.81 141.61 -6 -1 6 1679.03 171.11 6 -1 6 1748.13 152.30 6 1 7 420.96 69.42 6 1 7 721.39 132.20 -6 -1 7 519.72 129.98 6 -1 7 556.18 89.36 6 1 8 1031.14 92.31 6 1 8 946.09 143.18 -6 -1 8 763.12 125.63 6 -1 8 1103.06 151.73 6 1 9 497.72 91.02 6 1 9 536.43 122.88 -6 -1 9 601.69 141.67 6 -1 9 490.58 84.44 6 1 10 679.84 96.45 6 1 10 542.93 118.66 -6 -1 10 642.29 146.94 6 -1 10 595.07 113.13 6 1 11 124.84 82.06 6 1 11 220.70 87.49 -6 -1 11 26.07 114.22 6 -1 11 -131.51 79.64 6 1 12 160.80 88.46 -6 -1 12 281.38 136.80 6 -1 12 710.15 184.71 6 -1 13 136.93 110.97 -6 2 0 -84.47 114.11 -6 -2 1 9.88 80.85 6 -2 1 25.17 63.88 -6 -2 2 119.24 93.92 6 -2 2 78.79 75.12 -6 -2 3 -92.73 108.66 6 -2 3 -71.36 49.79 6 2 4 175.62 103.56 -6 -2 4 242.95 87.27 6 -2 4 226.47 76.50 6 2 5 43.23 91.99 -6 -2 5 -75.07 108.02 6 -2 5 4.47 62.07 -6 -2 6 17.76 124.08 6 -2 6 143.19 77.27 6 2 7 254.58 129.98 -6 -2 7 -29.25 93.57 6 -2 7 98.59 62.17 6 2 8 638.28 124.74 -6 -2 8 83.62 111.26 6 -2 8 584.61 143.05 6 2 9 303.92 134.89 -6 -2 9 162.61 124.31 6 -2 9 83.29 75.33 6 2 10 25.76 85.94 -6 -2 10 45.32 117.94 6 -2 10 -52.53 91.48 6 2 11 16.17 108.47 -6 -2 11 311.89 231.06 6 -2 11 124.79 132.19 -6 -2 12 103.53 137.14 6 -2 12 122.81 102.35 6 -2 13 20.28 142.49 6 -3 1 1370.41 168.92 6 3 2 3389.48 320.67 6 -3 2 4045.09 235.52 6 3 3 1004.78 126.85 -6 -3 3 1184.97 122.28 6 -3 3 1202.02 135.58 6 3 4 2673.42 223.15 -6 -3 4 2417.64 214.91 6 -3 4 2423.22 252.58 6 3 5 1141.02 126.85 -6 -3 5 1039.18 170.57 6 -3 5 1051.61 125.13 6 3 6 663.66 156.22 -6 -3 6 932.97 318.77 6 -3 6 929.98 111.99 6 3 7 610.55 142.95 -6 -3 7 835.68 155.62 6 -3 7 662.76 110.95 6 3 8 1720.93 260.37 -6 -3 8 1828.62 228.03 6 -3 8 1565.83 159.81 6 3 9 173.41 142.67 -6 -3 9 200.08 102.91 6 -3 9 216.75 121.70 6 3 10 572.00 114.37 -6 -3 10 552.82 164.49 6 -3 10 471.05 116.26 -6 -3 11 352.04 146.10 6 -3 11 173.16 121.86 -6 -3 12 382.56 181.59 6 -3 12 214.26 133.14 6 -3 13 14.94 146.45 6 4 1 1028.56 159.63 6 -4 1 1398.22 123.73 6 4 2 2421.49 275.88 6 -4 2 2973.50 200.65 6 4 3 1067.80 118.97 6 -4 3 1204.66 122.83 6 4 4 2375.06 258.05 6 -4 4 2863.96 250.88 6 4 5 822.29 184.07 6 -4 5 1178.88 310.07 6 4 6 2733.42 356.58 6 -4 6 2946.09 234.64 6 4 7 870.96 152.04 -6 -4 7 874.09 111.78 6 -4 7 813.13 141.39 6 4 8 1297.08 170.30 -6 -4 8 1165.63 151.02 6 -4 8 919.54 138.15 -6 -4 9 311.16 125.82 -6 -4 9 534.05 128.54 6 -4 9 219.16 109.47 -6 -4 10 809.25 139.53 -6 -4 10 852.64 212.83 6 -4 10 884.34 144.00 -6 -4 11 74.73 146.17 -6 -4 11 339.01 134.36 6 -4 11 289.82 184.43 -6 -4 12 820.44 148.35 6 -4 12 466.07 193.64 6 5 0 834.11 122.44 6 5 1 434.55 150.98 6 -5 1 775.82 124.03 6 5 2 571.00 137.56 6 -5 2 909.62 142.70 6 5 3 880.49 130.74 6 -5 3 758.80 128.06 6 5 4 1773.56 149.61 -6 -5 4 1632.77 163.47 6 -5 4 2086.23 206.74 6 5 5 121.94 133.35 -6 -5 5 208.52 69.06 6 -5 5 285.12 137.41 6 5 6 431.02 112.86 -6 -5 6 503.69 102.05 6 -5 6 539.44 132.04 -6 -5 7 199.26 114.27 6 -5 7 605.47 150.49 -6 -5 8 406.00 119.34 6 -5 8 872.82 178.53 -6 -5 9 120.90 92.75 6 -5 9 41.77 118.11 6 -5 10 89.98 122.72 -6 -5 11 252.39 120.54 6 -5 11 23.53 152.21 6 6 0 373.15 114.52 6 6 1 27.48 132.58 6 -6 1 111.47 142.68 6 6 2 112.05 112.06 6 -6 2 88.56 125.07 6 6 3 60.26 116.37 -6 -6 3 53.23 63.57 6 -6 3 103.73 111.07 -6 -6 4 205.59 77.09 6 -6 4 223.30 136.32 -6 -6 5 208.73 89.93 6 -6 5 13.57 101.16 -6 -6 6 -75.73 99.58 6 -6 6 139.58 93.15 -6 -6 7 195.62 111.37 6 -6 7 215.48 123.56 -6 -6 8 201.50 129.80 6 -6 8 247.89 162.44 -6 -6 9 -2.56 88.72 6 -6 9 55.77 145.69 -6 -6 10 144.85 108.14 6 -6 10 394.33 187.55 6 7 0 220.25 130.20 6 -7 1 472.64 131.29 -6 -7 2 1331.92 95.96 6 -7 2 2889.34 889.10 -6 -7 3 408.23 63.35 6 -7 3 828.60 159.38 -6 -7 4 829.69 106.27 6 -7 4 1224.19 197.78 -6 -7 5 638.56 114.02 6 -7 5 550.74 143.21 -6 -7 6 775.33 108.22 6 -7 6 701.51 170.39 -6 -7 7 319.10 148.93 6 -7 7 5977.64 1805.17 -6 -7 8 283.52 137.27 6 -7 8 260.98 167.21 -6 -7 9 214.10 140.50 6 -7 9 321.25 131.97 6 -8 1 636.24 175.17 6 -8 2 618.98 142.12 6 -8 3 296.17 166.20 6 -8 4 782.33 130.79 6 -8 5 279.87 133.94 6 -8 6 633.23 240.21 6 -8 7 4.45 91.84 6 -9 1 328.54 162.69 6 -9 2 78.49 94.14 6 -9 3 267.10 127.27 6 -9 4 53.21 134.87 7 0 0 59.24 48.56 7 0 0 -11.41 51.49 7 0 1 -93.79 43.11 7 0 1 -18.20 32.97 -7 0 1 21.70 116.88 7 0 2 9.49 28.23 7 0 2 37.65 34.52 -7 0 2 40.11 127.91 7 0 3 62.46 39.35 7 0 3 -22.37 29.58 -7 0 3 -37.82 98.67 7 0 4 87.30 32.92 -7 0 4 -144.18 109.80 7 0 5 27.30 42.01 -7 0 5 -101.24 103.43 7 0 6 72.50 54.32 -7 0 6 -33.40 121.11 7 0 7 4.38 55.86 -7 0 7 205.59 128.87 7 0 8 97.95 57.67 -7 0 8 206.95 136.11 -7 0 9 80.35 194.84 -7 0 10 124.49 159.61 -7 0 11 -69.82 156.33 -7 1 0 -14.91 109.05 -7 -1 1 2004.45 222.18 -7 1 1 2163.53 243.65 7 -1 1 2008.58 153.12 -7 -1 2 60.93 127.10 -7 1 2 212.56 160.21 7 -1 2 81.93 60.30 -7 -1 3 1958.08 197.60 -7 1 3 1841.66 142.88 7 -1 3 1781.36 133.16 -7 -1 4 222.49 111.93 -7 1 4 35.63 108.34 7 -1 4 110.39 54.83 -7 -1 5 1275.02 174.28 -7 1 5 1076.07 169.37 7 -1 5 1170.85 132.05 -7 -1 6 115.49 128.61 7 -1 6 169.80 60.90 -7 -1 7 1058.77 178.32 7 -1 7 1327.49 160.74 -7 -1 8 5.09 112.33 7 -1 8 116.53 67.60 -7 -1 9 423.82 134.44 7 -1 9 405.69 95.81 -7 -1 10 -260.57 158.11 -7 2 0 136.87 143.95 -7 -2 1 3317.63 300.36 -7 2 1 2584.61 280.65 7 -2 1 2907.20 244.13 -7 -2 2 187.46 101.22 -7 2 2 38.44 132.36 7 -2 2 137.83 64.95 -7 -2 3 3236.96 341.24 -7 2 3 3589.41 351.25 7 -2 3 3890.72 291.82 -7 -2 4 274.48 129.22 7 -2 4 74.83 76.30 -7 -2 5 2920.18 298.01 7 -2 5 3057.27 238.62 -7 -2 6 -3.24 127.21 7 -2 6 67.73 81.64 -7 -2 7 1874.21 253.48 7 -2 7 1736.61 149.75 -7 -2 8 124.24 127.73 7 -2 8 196.74 94.42 -7 -2 9 935.76 170.75 7 -2 9 987.56 156.32 -7 -2 10 -82.91 110.89 7 -2 10 -62.55 90.01 -7 3 0 448.31 143.90 -7 3 1 616.92 180.70 7 -3 1 796.90 106.76 7 -3 2 95.84 76.68 7 -3 3 666.29 143.88 -7 -3 4 -135.14 112.93 7 -3 4 78.66 94.35 7 3 5 667.89 144.21 -7 -3 5 680.83 154.87 7 -3 5 757.08 119.98 7 3 6 278.74 135.65 -7 -3 6 129.97 104.71 7 -3 6 -5.91 99.51 -7 -3 7 179.34 115.68 7 -3 7 139.63 83.54 -7 -3 8 1544.16 948.69 7 -3 8 91.07 103.40 -7 -3 9 458.56 148.53 7 -3 9 477.58 116.54 -7 -3 10 -212.03 149.75 7 -3 10 -74.67 103.18 -7 4 0 27.58 118.11 7 -4 1 77.74 122.88 7 -4 2 127.52 86.45 7 -4 3 64.09 88.16 7 -4 4 13.62 119.52 7 -4 5 -21.64 112.50 7 -4 6 -43.65 93.84 7 -4 7 68.60 109.77 7 -4 8 320.34 104.93 7 -4 9 37.10 80.93 7 -4 10 20.97 137.04 7 -5 1 1824.40 201.23 7 -5 2 43.30 83.31 7 -5 3 2538.71 237.17 7 -5 4 -82.35 109.57 7 -5 5 2259.99 348.70 7 -5 6 67.03 99.11 7 -5 7 690.01 122.45 7 -5 8 -4.39 146.34 7 -5 9 263.75 153.65 7 -6 1 1996.51 273.64 7 -6 2 62.54 97.55 7 -6 3 1106.16 217.55 7 -6 4 81.71 110.98 7 -6 5 790.01 184.23 7 -6 6 86.53 95.51 7 -6 7 245.72 188.54 7 -6 8 -40.88 115.68 7 -7 1 501.73 148.45 7 -7 2 47.24 103.28 7 -7 3 179.86 106.97 7 -7 4 114.20 75.53 7 -7 5 159.78 97.56 7 -7 6 40.38 74.45 7 -8 1 -33.65 115.02 7 -8 2 65.29 108.29 7 -8 3 109.23 144.57 8 0 0 1266.55 97.06 -8 0 1 748.13 182.31 -8 0 2 2067.09 259.72 -8 0 3 621.20 187.68 -8 0 4 2094.91 293.91 -8 0 5 220.87 134.51 -8 0 6 1539.55 263.58 -8 0 7 45.46 138.08 -8 0 8 919.73 186.09 -8 1 0 1331.57 176.72 -8 -1 1 325.12 157.84 -8 1 1 433.74 114.05 8 -1 1 228.60 82.84 -8 -1 2 1099.76 188.70 -8 1 2 827.36 159.58 8 -1 2 645.12 90.73 -8 -1 3 127.71 106.53 -8 1 3 24.40 130.12 8 -1 3 17.28 48.85 -8 -1 4 649.65 170.60 -8 1 4 655.64 156.40 -8 -1 5 159.83 127.62 -8 1 5 194.24 149.50 -8 -1 6 788.75 159.27 -8 1 6 416.33 226.16 -8 -1 7 82.62 125.39 -8 1 7 -178.06 213.06 -8 -1 8 397.34 147.11 -8 1 8 164.29 187.90 -8 2 0 -6.78 117.00 -8 2 1 -333.86 128.22 8 -2 1 -4.07 77.13 -8 -2 2 76.89 123.78 -8 2 2 113.88 135.92 8 -2 2 -18.69 72.60 -8 -2 3 73.80 142.90 -8 2 3 273.15 146.27 8 -2 3 8.69 74.14 -8 -2 4 314.76 147.84 -8 2 4 -9.97 168.33 8 -2 4 1.47 61.14 -8 -2 5 13.99 127.18 -8 2 5 145.43 150.47 -8 -2 6 177.02 135.49 -8 2 6 -82.11 186.34 -8 -2 7 -23.41 130.23 -8 2 7 4.78 144.37 -8 3 0 567.59 163.81 -8 3 1 291.34 157.02 8 -3 1 222.05 95.25 -8 3 2 696.42 210.09 8 -3 2 612.35 116.90 -8 3 3 -109.16 190.64 8 -3 3 79.40 64.39 -8 3 4 878.21 168.36 8 -3 4 898.62 129.92 8 -3 5 -24.32 98.73 -8 -3 6 445.76 195.84 -8 -3 7 277.82 305.93 -8 4 0 1096.18 213.55 -8 4 1 546.90 165.70 8 -4 1 192.35 105.53 -8 4 2 1794.82 282.83 8 -4 2 1194.58 244.00 8 -4 3 19.14 66.17 8 -4 4 560.82 144.89 8 -4 5 290.91 122.20 8 -4 6 575.48 128.24 -8 5 0 447.73 224.67 -8 5 1 427.96 176.07 8 -5 1 -89.38 106.23 8 -5 2 483.93 121.41 8 -5 3 5569.70 1099.83 8 -5 4 -52.33 101.14 8 -5 5 132.84 154.08 8 -5 6 53.76 121.80 8 -6 1 -82.86 142.98 8 -6 2 46.14 103.64 8 -6 3 95.27 105.94 8 -6 4 -42.02 65.70 -9 0 1 -116.47 174.73 -9 0 2 116.23 141.79 -9 0 3 -29.71 159.23 -9 1 0 223.92 188.42 -9 -1 1 699.10 187.40 -9 1 1 62.09 152.71 -9 -1 2 -115.41 135.34 -9 1 2 211.74 195.08 -9 -1 3 12.66 205.94 -9 1 3 -86.33 160.75 -9 2 0 -89.16 136.05 -9 2 1 316.97 159.64 -9 2 2 333.68 196.76 ; _shelx_res_checksum 37646 _shelx_res_file ; TITL RACYSE P C A 21 R 0.05 CELL 0.71073 7.00510 8.63420 12.71310 90.00000 90.00000 90.00000 ZERR 4 0.00030 0.00020 0.00030 0.00000 0.00000 0.00000 LATT -1 SYMM -X, -Y, Z+ 0.50000 SYMM -X+ 0.50000, Y, Z+ 0.50000 SYMM X+ 0.50000, -Y, Z SFAC C H N O SE UNIT 16 28 12 16 4 OMIT 7 6 -7 L.S. 7 OMIT 0 52 FMAP 2 PLAN 99 BOND $H CONF ACTA DFIX 0.86 .02 N1 H1A N2 H2A N3 H3A N3 H3B DFIX 1.33 .02 H3A H3B DFIX 0.82 .02 O2 H2 HTAB EQIV $1 X+1/2, -Y, Z HTAB N1 SE1_$1 HTAB N1 O3_$1 EQIV $2 X+1/2, -Y+1, Z HTAB N2 O4_$2 EQIV $3 -X+1, -Y+1, Z+1/2 HTAB N3 SE1_$3 HTAB N3 O2_$3 HTAB N3 O4_$3 HTAB N3 O3_$2 EQIV $4 -X+3/2, Y, Z+1/2 HTAB C3 O1_$4 EQIV $5 -X+1, -Y, Z+1/2 HTAB C4 O2_$5 EQIV $6 X-1/2, -Y+1, Z HTAB O2 SE1_$6 HTAB O2 O4_$6 WGHT 0.040400 0.821500 EXTI 0.018058 FVAR 2.12443 O1 4 0.936981 0.031585 0.050192 11.00000 0.06257 0.03911 = 0.04819 -0.00553 0.00651 0.00381 N1 3 0.826885 -0.038392 0.212684 11.00000 0.05054 0.02247 = 0.04457 0.00286 -0.00534 0.00058 H1A 2 0.832247 -0.133524 0.194280 11.00000 -1.20000 N2 3 0.853404 0.219982 0.166940 11.00000 0.05106 0.02294 = 0.03501 0.00412 -0.00126 -0.00018 H2A 2 0.884956 0.300064 0.130094 11.00000 -1.20000 N3 3 0.777458 0.414792 0.281777 11.00000 0.06230 0.02900 = 0.04887 -0.00369 0.00350 0.00164 H3A 2 0.732005 0.455105 0.336836 11.00000 -1.20000 H3B 2 0.817383 0.488540 0.244678 11.00000 -1.20000 C1 1 0.877878 0.066565 0.136482 11.00000 0.03844 0.02450 = 0.04694 -0.00362 -0.00379 -0.00105 C2 1 0.790055 0.266073 0.261886 11.00000 0.04291 0.02995 = 0.03545 -0.00116 -0.00181 0.00381 C3 1 0.748458 0.152722 0.338305 11.00000 0.04982 0.03632 = 0.03588 -0.00170 0.00039 -0.00394 AFIX 43 H3 2 0.708835 0.179855 0.405648 11.00000 -1.20000 AFIX 0 C4 1 0.768613 0.002877 0.309534 11.00000 0.04463 0.03509 = 0.04240 0.00945 -0.00284 -0.00314 AFIX 43 H4 2 0.741281 -0.074249 0.358327 11.00000 -1.20000 AFIX 0 SE1 5 0.431275 0.367946 0.024523 11.00000 0.04249 0.02332 = 0.04746 -0.00078 -0.00181 0.00305 O2 4 0.246028 0.311415 -0.057856 11.00000 0.04585 0.03460 = 0.05272 -0.00892 -0.00208 0.00238 H2 2 0.146766 0.350339 -0.038028 11.00000 -1.50000 O3 4 0.346106 0.343859 0.143062 11.00000 0.09846 0.02199 = 0.04060 0.00150 -0.00117 0.00513 O4 4 0.417993 0.561472 0.008363 11.00000 0.05227 0.02260 = 0.05481 -0.00109 0.00288 -0.00126 HKLF 4 REM RACYSE P C A 21 R 0.05 REM R1 = 0.0416 for 1283 Fo > 4sig(Fo) and 0.0513 for all 1494 data REM 125 parameters refined using 7 restraints END WGHT 0.0406 0.8146 REM Instructions for potential hydrogen bonds HTAB N1 Se1_$1 HTAB N1 O3_$1 HTAB N2 O4_$2 HTAB N3 Se1_$3 HTAB N3 O2_$3 HTAB N3 O4_$3 HTAB N3 Se1_$2 HTAB N3 O3_$2 HTAB C3 O1_$4 HTAB C4 O2_$5 HTAB O2 Se1_$6 HTAB O2 O4_$6 REM Highest difference peak 0.455, deepest hole -0.492, 1-sigma level 0.095 Q1 1 0.4276 0.3660 0.1004 11.00000 0.05 0.45 Q2 1 0.4341 0.3655 -0.0481 11.00000 0.05 0.45 Q3 1 0.6071 0.3645 0.0683 11.00000 0.05 0.38 Q4 1 0.5866 0.3600 -0.0214 11.00000 0.05 0.36 Q5 1 0.9357 0.1005 0.0596 11.00000 0.05 0.35 Q6 1 0.9674 0.1841 0.0131 11.00000 0.05 0.32 Q7 1 0.2857 0.3482 0.2225 11.00000 0.05 0.32 Q8 1 0.2856 0.3448 -0.1784 11.00000 0.05 0.31 Q9 1 0.9588 0.1201 -0.0116 11.00000 0.05 0.30 Q10 1 0.5170 0.3638 0.1518 11.00000 0.05 0.29 Q11 1 0.3243 0.3563 -0.1179 11.00000 0.05 0.29 Q12 1 0.7894 -0.1444 0.3273 11.00000 0.05 0.29 Q13 1 0.3183 0.3538 0.1693 11.00000 0.05 0.25 Q14 1 0.4905 0.5249 -0.0197 11.00000 0.05 0.25 Q15 1 1.0316 0.1732 0.0726 11.00000 0.05 0.25 Q16 1 0.1532 0.2164 0.0301 11.00000 0.05 0.25 Q17 1 0.6493 0.4412 -0.0005 11.00000 0.05 0.25 Q18 1 0.4992 0.5429 0.0645 11.00000 0.05 0.25 Q19 1 0.1665 0.3681 -0.1351 11.00000 0.05 0.24 Q20 1 0.6671 0.1676 0.2221 11.00000 0.05 0.24 Q21 1 0.6223 0.3751 0.2140 11.00000 0.05 0.23 Q22 1 0.4376 0.3795 -0.1169 11.00000 0.05 0.23 Q23 1 0.8851 0.3764 0.4004 11.00000 0.05 0.23 Q24 1 0.8619 0.3962 0.3417 11.00000 0.05 0.23 Q25 1 0.4164 0.6270 0.0228 11.00000 0.05 0.22 Q26 1 0.8006 0.1783 0.3374 11.00000 0.05 0.22 Q27 1 0.6811 -0.1777 0.2040 11.00000 0.05 0.22 Q28 1 0.8486 0.6491 0.2760 11.00000 0.05 0.22 Q29 1 1.0834 0.0840 0.1559 11.00000 0.05 0.21 Q30 1 0.7141 -0.1484 0.2217 11.00000 0.05 0.21 Q31 1 0.2900 0.6311 0.0207 11.00000 0.05 0.21 Q32 1 0.7719 0.1479 0.2642 11.00000 0.05 0.21 Q33 1 0.6855 -0.2025 0.2775 11.00000 0.05 0.20 Q34 1 0.7918 -0.0155 0.2575 11.00000 0.05 0.20 Q35 1 1.0819 0.0890 0.0208 11.00000 0.05 0.20 Q36 1 0.8167 0.0831 0.3191 11.00000 0.05 0.20 Q37 1 0.4320 0.4949 0.0999 11.00000 0.05 0.19 Q38 1 0.7301 0.1901 0.3250 11.00000 0.05 0.19 Q39 1 0.7636 0.4539 0.2992 11.00000 0.05 0.19 Q40 1 0.8134 -0.0216 0.3134 11.00000 0.05 0.19 Q41 1 0.9917 0.0237 0.0173 11.00000 0.05 0.19 Q42 1 0.6561 0.0206 0.3014 11.00000 0.05 0.19 Q43 1 0.7410 0.0379 0.3840 11.00000 0.05 0.19 Q44 1 0.7080 0.4665 0.3929 11.00000 0.05 0.19 Q45 1 0.8059 0.0602 0.2410 11.00000 0.05 0.18 Q46 1 0.9557 0.0468 0.2024 11.00000 0.05 0.18 Q47 1 0.2153 0.3464 0.0118 11.00000 0.05 0.18 Q48 1 0.6574 0.5024 0.2455 11.00000 0.05 0.18 Q49 1 0.2772 0.2458 -0.1454 11.00000 0.05 0.18 Q50 1 0.6544 -0.1108 0.2566 11.00000 0.05 0.18 Q51 1 1.0427 0.0551 0.1059 11.00000 0.05 0.17 Q52 1 0.7681 0.1693 0.1846 11.00000 0.05 0.17 Q53 1 0.2526 0.2625 -0.1777 11.00000 0.05 0.17 Q54 1 0.6328 -0.2349 0.3392 11.00000 0.05 0.17 Q55 1 0.5324 0.4628 -0.0686 11.00000 0.05 0.16 Q56 1 0.7624 0.0223 0.1635 11.00000 0.05 0.16 Q57 1 0.4118 0.4729 -0.0678 11.00000 0.05 0.16 Q58 1 0.9056 0.1459 0.1514 11.00000 0.05 0.16 Q59 1 0.6942 0.0837 0.2273 11.00000 0.05 0.16 Q60 1 0.6961 0.2398 0.4027 11.00000 0.05 0.16 Q61 1 0.5261 0.4853 0.1144 11.00000 0.05 0.16 Q62 1 0.1567 0.3818 0.1760 11.00000 0.05 0.16 Q63 1 0.2244 0.4517 0.0243 11.00000 0.05 0.16 Q64 1 0.0872 0.3905 0.0392 11.00000 0.05 0.16 Q65 1 0.6587 0.1384 0.3755 11.00000 0.05 0.15 Q66 1 0.7148 -0.0377 0.3346 11.00000 0.05 0.15 Q67 1 0.5260 0.2354 0.0331 11.00000 0.05 0.15 Q68 1 0.8119 -0.2482 0.3036 11.00000 0.05 0.15 Q69 1 0.1619 0.4624 0.0759 11.00000 0.05 0.15 Q70 1 0.8091 0.2560 0.2931 11.00000 0.05 0.15 Q71 1 0.8384 -0.2171 0.2360 11.00000 0.05 0.15 Q72 1 0.7889 0.3611 0.1487 11.00000 0.05 0.15 Q73 1 0.8107 0.2409 0.1485 11.00000 0.05 0.14 Q74 1 0.5079 0.2238 0.0558 11.00000 0.05 0.14 Q75 1 0.7087 0.3500 0.4095 11.00000 0.05 0.14 Q76 1 0.3082 0.4030 0.1067 11.00000 0.05 0.14 Q77 1 0.8699 0.5646 0.2970 11.00000 0.05 0.13 Q78 1 0.7925 0.4697 0.1599 11.00000 0.05 0.13 Q79 1 0.9552 -0.1772 0.1735 11.00000 0.05 0.13 Q80 1 0.7647 0.1647 0.4174 11.00000 0.05 0.13 Q81 1 0.8734 0.0804 0.4203 11.00000 0.05 0.13 Q82 1 0.8966 0.3853 0.1055 11.00000 0.05 0.12 Q83 1 0.8528 0.0042 0.0319 11.00000 0.05 0.12 Q84 1 0.0711 0.2251 -0.0826 11.00000 0.05 0.12 Q85 1 0.4577 0.3782 0.2316 11.00000 0.05 0.12 Q86 1 0.6636 -0.0264 0.2053 11.00000 0.05 0.12 Q87 1 0.3612 0.1960 0.0172 11.00000 0.05 0.12 Q88 1 0.1687 0.3610 -0.0874 11.00000 0.05 0.12 Q89 1 0.6943 0.2587 0.2687 11.00000 0.05 0.11 Q90 1 0.6579 0.0470 0.1262 11.00000 0.05 0.11 Q91 1 1.0174 -0.0950 0.2578 11.00000 0.05 0.11 Q92 1 1.0560 -0.1180 0.0266 11.00000 0.05 0.11 Q93 1 0.7188 -0.1582 0.4066 11.00000 0.05 0.11 Q94 1 0.3693 0.6136 -0.0613 11.00000 0.05 0.10 Q95 1 0.9501 -0.0824 0.4030 11.00000 0.05 0.10 Q96 1 0.7178 0.2272 0.5250 11.00000 0.05 0.10 Q97 1 0.2003 0.2518 -0.0622 11.00000 0.05 0.10 Q98 1 0.6128 0.2412 0.3594 11.00000 0.05 0.10 Q99 1 0.9468 0.1962 0.4602 11.00000 0.05 0.10 ; _shelxl_version_number 2.013 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy O O1 0.9370(10) 0.0316(8) 0.0502(5) 0.050(2) Uani d 1 N N1 0.8269(12) -0.0384(8) 0.2127(7) 0.0392(19) Uani d 1 H H1A 0.832(17) -0.134(5) 0.194(8) 0.047 Uiso d 1 N N2 0.8534(12) 0.2200(8) 0.1669(6) 0.0363(17) Uani d 1 H H2A 0.885(14) 0.300(8) 0.130(7) 0.044 Uiso d 1 N N3 0.7775(19) 0.4148(8) 0.2818(10) 0.047(3) Uani d 1 H H3A 0.732(17) 0.455(9) 0.337(5) 0.056 Uiso d 1 H H3B 0.817(16) 0.489(8) 0.245(6) 0.056 Uiso d 1 C C1 0.8779(14) 0.0666(10) 0.1365(8) 0.037(2) Uani d 1 C C2 0.7901(14) 0.2661(10) 0.2619(8) 0.036(2) Uani d 1 C C3 0.7485(14) 0.1527(10) 0.3383(8) 0.041(2) Uani d 1 H H3 0.7088 0.1799 0.4056 0.049 Uiso calc 1 C C4 0.7686(17) 0.0029(10) 0.3095(8) 0.041(2) Uani d 1 H H4 0.7413 -0.0742 0.3583 0.049 Uiso calc 1 Se Se1 0.43127(11) 0.36795(7) 0.02452(11) 0.0378(4) Uani d 1 O O2 0.2460(11) 0.3114(7) -0.0579(6) 0.0444(16) Uani d 1 H H2 0.147(10) 0.350(12) -0.038(10) 0.067 Uiso d 1 O O3 0.3461(15) 0.3439(7) 0.1431(6) 0.054(2) Uani d 1 O O4 0.4180(9) 0.5615(6) 0.0084(8) 0.0432(19) Uani d 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.063(4) 0.039(3) 0.048(6) 0.004(3) 0.007(3) -0.006(3) N1 0.051(5) 0.022(3) 0.045(5) 0.001(3) -0.005(4) 0.003(3) N2 0.051(4) 0.023(4) 0.035(4) 0.000(3) -0.001(3) 0.004(3) N3 0.062(8) 0.029(3) 0.049(5) 0.002(5) 0.004(5) -0.004(4) C1 0.038(5) 0.024(4) 0.047(6) -0.001(4) -0.004(4) -0.004(4) C2 0.043(7) 0.030(4) 0.035(6) 0.004(4) -0.002(5) -0.001(4) C3 0.050(6) 0.036(5) 0.036(5) -0.004(4) 0.000(4) -0.002(4) C4 0.045(6) 0.035(5) 0.042(6) -0.003(4) -0.003(5) 0.009(4) Se1 0.0425(5) 0.0233(4) 0.0475(5) 0.0031(3) -0.0018(7) -0.0008(7) O2 0.046(4) 0.035(3) 0.053(4) 0.002(3) -0.002(3) -0.009(3) O3 0.098(6) 0.022(3) 0.041(4) 0.005(3) -0.001(4) 0.002(3) O4 0.052(3) 0.023(3) 0.055(5) -0.001(2) 0.003(4) -0.001(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C4 N1 C1 123.3(7) C4 N1 H1A 121(7) C1 N1 H1A 115(7) C2 N2 C1 124.9(8) C2 N2 H2A 110(7) C1 N2 H2A 125(7) C2 N3 H3A 126(6) C2 N3 H3B 128(6) H3A N3 H3B 106(5) O1 C1 N1 124.3(9) O1 C1 N2 122.1(9) N1 C1 N2 113.6(8) N3 C2 N2 119.0(9) N3 C2 C3 122.2(10) N2 C2 C3 118.7(8) C4 C3 C2 117.2(9) C4 C3 H3 121.4 C2 C3 H3 121.4 N1 C4 C3 122.2(8) N1 C4 H4 118.9 C3 C4 H4 118.9 O3 Se1 O4 102.6(4) O3 Se1 O2 104.3(5) O4 Se1 O2 99.4(4) Se1 O2 H2 110(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.211(11) N1 C4 1.345(14) N1 C1 1.374(13) N1 H1A 0.85(3) N2 C2 1.346(11) N2 C1 1.391(11) N2 H2A 0.86(3) N3 C2 1.312(12) N3 H3A 0.84(3) N3 H3B 0.84(3) C2 C3 1.409(13) C3 C4 1.352(12) C3 H3 0.9300 C4 H4 0.9300 Se1 O3 1.634(8) Se1 O4 1.686(6) Se1 O2 1.738(7) O2 H2 0.81(3) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1A Se1 4 0.85(3) 3.04(6) 3.789(9) 148(9) N1 H1A O3 4 0.85(3) 1.93(3) 2.785(10) 176(10) N2 H2A O4 4_565 0.86(3) 1.97(5) 2.798(12) 160(10) N3 H3A Se1 2_665 0.84(3) 3.06(3) 3.896(12) 174(7) N3 H3A O2 2_665 0.84(3) 2.42(7) 3.126(12) 141(8) N3 H3A O4 2_665 0.84(3) 2.42(4) 3.196(17) 152(8) N3 H3B O3 4_565 0.84(3) 1.95(4) 2.772(12) 166(12) O2 H2 Se1 4_465 0.81(3) 2.97(6) 3.691(7) 149(10) O2 H2 O4 4_465 0.81(3) 1.87(3) 2.682(10) 180(14) C3 H3 O1 3_655 0.93 2.46 3.168(12) 133 C4 H4 O2 2_655 0.93 2.31 3.196(11) 159 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C4 N1 C1 O1 177.3(10) C4 N1 C1 N2 -3.4(14) C2 N2 C1 O1 -179.4(10) C2 N2 C1 N1 1.3(13) C1 N2 C2 N3 178.4(10) C1 N2 C2 C3 1.5(15) N3 C2 C3 C4 -179.2(12) N2 C2 C3 C4 -2.4(15) C1 N1 C4 C3 2.7(17) C2 C3 C4 N1 0.4(16) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139086318