#------------------------------------------------------------------------------ #$Date: 2021-05-18 09:47:04 +0300 (Tue, 18 May 2021) $ #$Revision: 265292 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022379.cif $ #------------------------------------------------------------------------------ # # 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_2022379 loop_ _publ_author_name 'Saravanan, Raju' 'Singh, Harkesh B.' 'Butcher, Ray J.' _publ_section_title ; Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and bis(2-aminophenyl) telluride: structural and theoretical analysis ; _journal_coeditor_code ZO3004 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229621005015 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'C12 H12 N2 Se' _chemical_formula_moiety 'C12 H12 N2 Se' _chemical_formula_sum 'C12 H12 N2 Se' _chemical_formula_weight 263.20 _chemical_name_systematic ; Bis(2-aminophenyl) selenide ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 92.643(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.4557(2) _cell_length_b 7.0530(2) _cell_length_c 18.0521(5) _cell_measurement_reflns_used 9148 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.1670 _cell_measurement_theta_min 2.6940 _cell_volume 1075.45(5) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2015\\) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2015\\) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2015\\) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2008\\) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008\\) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b\\) ; _computing_structure_solution ; SHELXT2018 (Sheldrick, 2015a\\) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.909 _diffrn_measurement_device_type 'Rigaku Saturn 724 Dual Source CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0732 _diffrn_reflns_av_unetI/netI 0.0413 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 14393 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.188 _diffrn_reflns_theta_min 2.259 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 3.457 _exptl_absorpt_correction_T_max 0.557 _exptl_absorpt_correction_T_min 0.382 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; (NUMABS; Rigaku, 1999\\) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.626 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.280 _exptl_crystal_size_min 0.170 _refine_diff_density_max 1.577 _refine_diff_density_min -0.827 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 152 _refine_ls_number_reflns 3168 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0577 _refine_ls_R_factor_gt 0.0475 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+1.7514P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1246 _refine_ls_wR_factor_ref 0.1324 _reflns_number_gt 2695 _reflns_number_total 3168 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zo3004sup1.cif _cod_data_source_block 3 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2022379 _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_file ; 0 0 -2 1700.10 9.41 0 0 -2 1799.77 9.66 0 0 3 -0.03 0.13 0 0 3 0.01 0.11 0 0 -3 0.55 0.35 0 0 -3 0.76 0.37 0 0 4 822.52 9.21 0 0 4 781.29 9.03 0 0 5 -0.20 0.48 0 0 5 0.43 0.42 0 0 -5 -0.03 0.19 0 0 6 21.29 1.93 0 0 6 19.35 1.80 0 0 7 0.36 0.57 0 0 7 0.07 0.54 0 0 -7 1.30 0.92 0 0 -8 207.25 6.69 0 0 8 201.40 6.58 0 0 9 -0.53 0.86 0 0 -9 -0.13 0.27 0 0 -9 0.10 0.72 0 0 9 -0.24 0.73 0 0 -10 112.37 2.69 0 0 10 124.60 5.82 0 0 10 131.52 6.05 0 0 -11 0.07 0.33 0 0 11 -0.08 0.97 0 0 11 0.41 0.98 0 0 11 0.58 1.09 0 0 12 682.32 15.67 0 0 12 715.11 15.34 0 0 12 679.22 14.90 0 0 13 0.16 1.08 0 0 13 0.22 1.42 0 0 -13 0.17 0.23 0 0 13 0.52 1.26 0 0 14 557.67 14.88 0 0 14 543.52 15.37 0 0 14 586.36 15.29 0 0 15 3.26 1.81 0 0 15 -1.09 1.93 0 0 15 -0.28 1.29 0 0 16 440.33 14.31 0 0 16 427.57 14.06 0 0 16 405.86 14.31 0 0 17 0.06 1.56 0 0 17 1.02 1.96 0 0 17 1.66 1.87 0 0 18 68.27 6.30 0 0 18 62.37 6.43 0 0 18 62.80 6.03 0 0 19 -2.19 2.36 0 0 19 3.83 2.69 0 0 19 -2.62 2.05 0 0 20 -4.28 2.57 0 0 20 -2.86 2.25 0 0 -20 -5.05 2.90 0 0 20 3.19 2.84 0 0 -21 3.99 2.78 0 0 21 1.63 2.09 0 0 21 -0.84 2.82 0 0 21 -3.05 2.95 0 0 22 11.03 3.64 0 0 22 4.14 2.87 0 0 -22 7.15 3.10 0 0 22 10.40 4.43 0 0 -23 -3.78 3.39 0 0 23 4.27 3.22 0 0 23 1.74 2.57 0 0 23 -1.34 2.87 0 0 24 94.02 9.00 0 0 24 90.96 9.36 0 0 24 98.49 9.12 0 0 -24 89.57 9.00 0 0 25 -4.20 3.87 0 0 -25 -4.89 3.86 0 0 25 2.19 2.87 0 0 25 -4.28 3.34 0 0 26 42.93 6.73 0 0 26 41.44 6.86 0 -1 0 -0.07 0.12 0 -1 0 0.03 0.10 0 1 -1 2.01 0.38 0 1 1 0.05 0.11 0 -1 -1 3.34 0.58 0 -1 1 -0.05 0.12 0 1 1 -0.06 0.10 0 1 -1 3.40 0.58 0 -1 -1 0.00 0.09 0 1 1 3.20 0.52 0 -1 1 -0.22 0.22 0 1 -2 1861.07 13.23 0 -1 2 1742.54 10.71 0 -1 -2 1159.59 9.87 0 1 2 1865.69 12.66 0 -1 -2 1225.75 10.19 0 1 -2 1738.82 12.86 0 1 -2 1786.08 12.96 0 -1 3 83.65 3.08 0 1 -3 188.43 4.67 0 -1 3 179.57 4.48 0 1 -3 201.12 4.79 0 -1 -3 -0.07 0.20 0 -1 3 182.54 4.53 0 1 -3 205.33 4.83 0 1 -3 193.55 4.16 0 -1 -3 -0.05 0.17 0 1 3 186.45 4.32 0 -1 3 -0.05 0.16 0 1 3 189.72 4.35 0 1 -4 1457.82 14.12 0 1 -4 1476.29 12.72 0 -1 4 1454.67 14.12 0 1 -4 1388.59 13.85 0 1 4 1403.16 12.95 0 -1 4 1601.02 14.57 0 -1 4 1505.27 14.25 0 -1 4 490.43 7.30 0 1 -4 1504.34 14.33 0 1 4 1348.81 12.71 0 -1 -5 3.39 0.84 0 -1 5 29.34 2.23 0 1 -5 30.77 2.28 0 -1 5 37.41 2.43 0 -1 5 33.62 2.32 0 1 5 28.63 2.03 0 -1 -5 3.61 0.78 0 1 -5 34.94 2.19 0 -1 6 2026.96 19.24 0 -1 -6 2029.38 18.43 0 -1 6 1975.89 19.47 0 -1 6 2063.49 19.42 0 1 -6 1816.62 18.74 0 1 6 1827.70 17.36 0 -1 -6 2009.17 18.30 0 1 -6 1965.53 17.66 0 1 -7 -0.52 0.71 0 -1 7 180.11 6.13 0 -1 -7 178.53 5.91 0 1 -7 -0.29 0.53 0 -1 -7 179.85 5.93 0 -1 7 175.99 6.06 0 1 -7 177.96 5.76 0 1 7 162.70 5.58 0 -1 7 170.76 6.16 0 1 -8 562.45 11.69 0 -1 8 745.51 13.68 0 1 -8 562.61 11.76 0 -1 -8 745.76 12.91 0 -1 -8 731.99 12.84 0 -1 8 751.11 13.36 0 -1 8 778.56 13.56 0 1 8 696.01 12.40 0 1 -8 749.53 12.55 0 1 -9 757.86 13.47 0 -1 9 738.68 14.36 0 -1 9 703.58 13.53 0 -1 9 702.65 13.68 0 1 9 703.34 13.14 0 1 10 254.23 8.40 0 1 -10 285.25 8.85 0 -1 10 280.32 9.36 0 -1 10 295.77 9.34 0 1 10 266.58 8.59 0 -1 10 278.55 9.03 0 1 -11 70.12 4.67 0 -1 11 71.21 4.88 0 -1 11 70.87 4.87 0 -1 11 64.17 4.91 0 1 11 68.87 4.70 0 1 11 57.79 4.29 0 -1 12 68.34 5.23 0 1 12 61.04 4.63 0 -1 12 65.38 4.88 0 1 12 67.07 4.84 0 -1 12 69.44 5.16 0 1 -12 61.51 4.63 0 -1 13 6.79 1.97 0 1 13 5.57 1.81 0 -1 13 5.85 2.00 0 1 -13 6.92 1.77 0 1 13 3.82 1.57 0 -1 13 4.34 1.65 0 -1 14 2.14 1.76 0 1 -14 0.64 1.56 0 1 14 4.32 1.80 0 1 14 3.34 1.74 0 -1 14 3.70 1.65 0 -1 14 4.74 1.94 0 1 15 7.99 2.24 0 -1 15 8.93 2.45 0 1 -15 2.12 0.71 0 -1 15 7.17 2.22 0 1 15 6.57 2.09 0 -1 15 5.16 2.00 0 1 -15 3.74 1.88 0 1 -16 36.84 4.36 0 -1 16 42.59 4.83 0 1 16 36.92 4.36 0 -1 16 40.29 4.65 0 -1 16 33.19 4.44 0 1 16 29.07 3.92 0 -1 17 12.95 3.20 0 1 17 11.97 2.68 0 1 -17 14.74 3.21 0 -1 17 12.13 2.95 0 -1 17 15.56 3.30 0 1 17 14.32 3.11 0 1 18 301.41 13.47 0 1 18 265.39 12.05 0 -1 18 305.42 13.04 0 1 -18 297.91 12.69 0 -1 18 295.75 13.38 0 1 18 287.29 12.57 0 -1 18 317.44 13.34 0 1 19 53.52 5.77 0 -1 19 57.31 6.16 0 1 19 50.04 5.60 0 -1 19 52.86 6.12 0 1 19 53.84 5.94 0 -1 19 59.75 6.19 0 1 -19 53.09 5.95 0 -1 20 203.34 11.46 0 1 20 183.37 10.81 0 -1 20 218.60 11.89 0 1 20 190.91 10.96 0 1 -20 195.81 11.09 0 -1 20 208.82 12.09 0 1 20 188.65 11.48 0 -1 21 19.20 4.25 0 1 21 14.89 3.60 0 1 -21 15.51 3.64 0 1 21 14.17 3.93 0 -1 21 11.88 3.51 0 -1 21 19.32 4.41 0 1 21 19.40 4.10 0 1 22 110.47 9.11 0 -1 22 116.78 9.42 0 1 -22 113.94 9.30 0 1 22 97.44 9.01 0 -1 22 118.17 10.08 0 -1 22 110.12 9.25 0 1 22 91.86 8.33 0 1 -23 27.06 5.28 0 1 23 16.96 4.91 0 -1 23 32.94 5.51 0 -1 23 19.06 4.81 0 -1 23 14.59 4.24 0 1 23 27.91 5.31 0 1 23 29.22 5.22 0 -1 24 37.67 6.05 0 1 24 32.67 5.29 0 -1 24 48.25 6.85 0 -1 -24 34.24 5.90 0 1 24 44.43 6.82 0 1 24 35.57 5.81 0 -1 24 32.31 6.43 0 1 -24 36.32 6.05 0 1 25 16.52 5.01 0 -1 25 11.76 3.96 0 1 25 18.00 4.51 0 1 25 20.11 5.02 0 -1 -25 13.72 4.40 0 -1 25 28.82 5.92 0 1 -25 18.55 5.13 0 1 26 -2.33 3.48 0 1 26 -0.43 3.20 0 -2 0 1721.44 15.88 0 -2 0 1645.46 13.63 0 2 0 1772.62 16.10 0 2 0 1624.31 13.67 0 2 1 1008.66 11.33 0 -2 -1 1028.36 12.27 0 2 1 1079.91 12.55 0 -2 1 1028.29 10.63 0 2 -1 1103.14 12.92 0 -2 1 1119.13 13.06 0 2 1 1018.57 12.09 0 2 -1 1045.45 10.63 0 2 2 740.40 10.45 0 -2 2 781.01 9.34 0 -2 -2 747.17 10.67 0 2 2 779.17 10.85 0 2 -2 794.93 11.33 0 2 -2 775.41 9.26 0 2 2 738.57 10.45 0 2 3 907.03 12.07 0 2 3 836.70 11.45 0 -2 3 944.56 10.72 0 2 -3 705.78 11.17 0 -2 -3 -0.28 0.44 0 2 -3 883.19 10.30 0 -2 -3 -0.09 0.37 0 -2 3 950.69 12.89 0 2 3 833.53 11.40 0 2 -4 85.06 4.08 0 -2 4 83.01 3.50 0 -2 4 90.44 4.23 0 2 -4 78.21 3.94 0 2 4 79.80 3.69 0 -2 -4 50.42 2.99 0 2 4 84.97 3.89 0 -2 -4 43.94 2.82 0 2 -4 84.31 4.13 0 -2 4 87.04 3.46 0 2 4 80.57 3.71 0 2 5 990.69 13.83 0 2 5 865.50 12.64 0 2 5 1006.73 8.09 0 -2 -5 1025.75 13.91 0 2 -5 929.43 14.16 0 -2 5 931.86 12.42 0 2 -5 980.71 14.43 0 -2 5 1045.10 14.85 0 -2 -5 1028.50 13.89 0 2 5 879.37 12.77 0 2 -5 853.14 13.55 0 -2 5 1069.40 12.73 0 -2 6 1.33 0.88 0 2 -6 1.15 0.81 0 2 -6 -0.89 0.88 0 -2 -6 1.12 0.80 0 2 6 1.44 0.81 0 2 6 1.32 0.58 0 -2 -6 0.71 0.86 0 -2 6 1.23 0.79 0 2 6 1.31 0.86 0 -2 6 1.94 0.77 0 -2 6 1.31 0.86 0 -2 -7 55.71 3.68 0 -2 -7 59.24 3.80 0 -2 7 54.87 3.79 0 2 -7 57.39 3.45 0 -2 7 65.54 4.15 0 2 7 50.18 3.42 0 2 7 59.83 2.64 0 -2 7 59.75 3.96 0 -2 7 55.58 3.40 0 2 7 56.28 3.59 0 -2 8 98.78 5.40 0 2 8 97.77 3.73 0 -2 8 104.53 5.47 0 2 -8 88.99 4.52 0 2 8 88.34 4.71 0 -2 8 95.79 5.21 0 -2 9 420.32 11.26 0 2 -9 402.59 10.06 0 -2 9 416.39 11.27 0 -2 9 400.14 11.28 0 -2 10 59.01 4.60 0 -2 10 67.79 4.74 0 2 10 53.41 4.06 0 2 -10 58.59 4.13 0 -2 10 71.60 4.98 0 -2 11 410.18 12.45 0 -2 11 445.42 12.58 0 -2 11 448.83 12.79 0 2 -11 426.70 11.46 0 2 -12 183.09 7.85 0 -2 12 196.32 8.76 0 -2 12 189.98 8.66 0 -2 12 168.08 8.37 0 -2 13 235.03 10.07 0 2 -13 214.68 8.88 0 -2 13 223.29 9.96 0 -2 13 224.13 9.78 0 -2 14 342.93 12.46 0 -2 14 342.54 12.80 0 2 14 282.62 10.91 0 2 14 292.17 10.99 0 -2 14 330.20 12.27 0 2 -14 323.92 11.38 0 2 15 130.65 7.71 0 -2 15 146.07 8.44 0 -2 15 143.98 8.74 0 -2 15 144.40 8.52 0 2 -15 141.62 7.87 0 -2 16 150.97 9.24 0 2 -16 150.38 8.48 0 -2 16 170.52 9.54 0 -2 16 161.33 9.21 0 2 16 135.34 8.09 0 2 16 133.91 8.15 0 -2 17 229.11 11.39 0 2 17 185.36 9.83 0 -2 17 202.99 11.18 0 2 -17 210.77 10.49 0 2 17 173.16 9.55 0 -2 17 215.37 11.07 0 -2 18 63.87 6.38 0 2 18 52.39 5.53 0 -2 18 57.90 6.23 0 -2 18 70.09 6.79 0 2 -18 61.16 5.98 0 2 18 58.27 5.86 0 -2 19 8.14 3.15 0 -2 19 -0.72 2.28 0 2 -19 1.32 2.04 0 2 19 2.47 2.15 0 -2 19 4.74 3.10 0 2 19 4.35 2.43 0 -2 20 4.84 2.57 0 -2 20 5.47 2.81 0 2 20 6.26 2.89 0 -2 20 5.94 3.17 0 2 -20 4.70 2.67 0 2 20 5.53 2.96 0 -2 21 10.26 3.75 0 2 -21 6.25 2.84 0 2 21 5.28 2.90 0 2 21 12.44 3.80 0 -2 21 17.08 4.23 0 -2 21 6.47 2.94 0 2 21 7.66 2.94 0 2 22 13.85 3.79 0 2 22 12.45 4.02 0 -2 22 19.83 4.73 0 2 22 21.29 4.60 0 -2 22 18.37 4.69 0 2 -22 13.92 3.57 0 -2 22 19.23 4.42 0 2 23 9.65 4.11 0 2 23 11.76 3.66 0 -2 23 6.03 3.47 0 2 -23 12.64 3.91 0 -2 23 10.17 4.00 0 -2 23 4.54 3.27 0 2 23 15.79 4.11 0 2 24 25.26 5.02 0 -2 24 39.28 6.38 0 2 -24 38.19 6.01 0 -2 24 33.40 6.04 0 2 24 24.72 5.48 0 2 24 25.70 5.12 0 -2 24 33.44 6.34 0 2 25 21.98 5.12 0 -2 25 18.61 5.02 0 -2 25 19.05 5.30 0 2 -25 17.43 4.64 0 2 25 23.17 5.29 0 -3 0 -0.45 0.73 0 3 0 0.79 0.75 0 -3 0 0.74 0.73 0 3 0 1.24 0.76 0 -3 1 73.11 3.52 0 3 1 76.49 3.79 0 -3 -1 74.32 4.19 0 3 -1 74.80 4.20 0 -3 1 82.66 4.44 0 3 1 78.90 4.28 0 3 1 74.68 4.08 0 3 -1 77.02 3.62 0 3 2 1.02 0.81 0 -3 2 1.52 0.81 0 -3 -2 2.76 1.13 0 3 -2 2.24 1.02 0 3 2 3.04 1.03 0 3 2 1.68 0.80 0 -3 2 0.68 0.74 0 3 2 1.48 0.95 0 3 -2 2.35 0.83 0 3 3 125.23 5.33 0 3 3 122.86 5.26 0 -3 3 145.52 5.99 0 3 -3 132.78 4.78 0 3 3 129.93 5.58 0 -3 -3 124.59 5.48 0 3 3 128.86 5.44 0 -3 3 130.83 4.71 0 3 -4 113.06 4.50 0 -3 4 121.03 4.66 0 3 4 97.05 4.81 0 -3 4 112.59 5.50 0 -3 -4 113.44 5.33 0 3 4 101.57 4.90 0 3 4 108.58 5.17 0 3 5 2033.48 22.47 0 -3 5 2533.75 26.38 0 -3 5 2164.41 21.53 0 -3 5 2471.90 21.50 0 3 5 2051.40 22.51 0 3 6 256.52 8.27 0 -3 6 337.43 9.92 0 -3 6 326.12 8.14 0 -3 6 261.48 7.76 0 3 6 249.68 8.19 0 -3 7 1260.43 17.71 0 -3 7 1577.63 22.09 0 -3 7 1529.53 18.48 0 3 7 1219.74 18.43 0 3 7 1219.51 18.38 0 3 8 84.51 5.08 0 3 8 84.21 5.16 0 -3 8 107.92 5.18 0 -3 8 100.70 5.83 0 3 9 519.98 12.94 0 3 9 512.48 12.78 0 -3 9 657.87 13.25 0 -3 9 675.05 15.49 0 3 9 626.98 8.84 0 -3 10 73.66 5.46 0 -3 10 76.04 4.76 0 3 10 58.72 4.54 0 3 10 68.77 3.27 0 3 10 55.76 4.51 0 -3 11 269.06 10.53 0 -3 11 264.12 9.21 0 3 11 235.27 6.56 0 -3 11 256.72 10.45 0 3 11 208.80 8.81 0 3 11 194.17 4.70 0 -3 12 6.13 1.75 0 -3 12 7.49 2.36 0 3 12 3.95 0.67 0 3 12 1.94 1.39 0 3 12 4.62 1.27 0 -3 12 4.66 1.54 0 -3 13 87.67 6.47 0 -3 13 72.79 6.26 0 3 13 65.12 5.25 0 -3 13 78.61 5.51 0 -3 14 35.81 4.47 0 3 -14 27.52 3.68 0 3 14 25.50 3.50 0 -3 14 26.27 4.06 0 3 -15 3.68 1.83 0 -3 15 9.10 2.71 0 3 15 5.18 2.10 0 -3 15 4.91 2.49 0 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0 4 2 46.84 3.89 0 -4 -2 49.00 4.07 0 4 -2 41.74 3.19 0 4 2 45.25 3.77 0 -4 2 48.47 3.40 0 -4 2 48.79 4.00 0 -4 -3 350.37 10.56 0 4 -3 339.71 8.80 0 -4 3 368.96 9.10 0 4 3 336.04 10.14 0 4 3 328.80 9.98 0 -4 -4 13.31 0.85 0 4 4 17.13 2.53 0 -4 4 19.11 2.24 0 -4 4 19.33 2.80 0 4 4 18.03 2.48 0 4 -4 17.65 2.13 0 -4 -4 17.13 2.63 0 4 -5 278.62 8.27 0 4 5 265.88 9.21 0 4 5 281.79 9.57 0 4 6 5.12 1.72 0 4 6 3.82 1.44 0 -4 6 5.15 1.77 0 -4 6 5.48 1.54 0 -4 7 14.88 2.04 0 4 7 14.85 2.41 0 -4 7 17.31 2.77 0 4 7 12.64 2.27 0 -4 8 9.75 2.50 0 4 8 8.43 1.82 0 4 8 8.63 2.12 0 -4 8 8.32 1.89 0 4 9 150.05 7.59 0 4 9 152.35 7.63 0 -4 9 207.50 7.84 0 -4 9 214.60 9.63 0 -4 10 2.14 1.76 0 -4 10 0.83 1.26 0 4 10 0.05 1.38 0 4 10 0.02 1.30 0 -4 11 335.28 12.66 0 4 11 254.85 10.40 0 -4 11 328.81 10.61 0 4 11 249.55 10.35 0 -4 12 23.36 3.20 0 4 12 21.09 3.38 0 4 12 25.43 3.64 0 -4 12 25.29 3.71 0 4 13 250.79 6.20 0 -4 13 376.80 12.23 0 4 13 272.94 11.32 0 -4 13 360.91 13.86 0 -4 14 38.78 4.38 0 -4 14 38.38 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10.27 -10 -1 6 129.48 10.35 10 -1 -5 51.18 6.93 10 1 -5 42.34 6.19 -10 1 5 42.23 6.24 -10 -1 5 47.05 6.47 10 -1 -4 139.04 10.61 10 1 -4 150.52 10.94 -10 1 4 123.47 10.00 -10 -1 4 126.55 10.26 10 -1 -4 128.69 8.69 10 -1 -3 38.12 6.11 10 1 -3 33.31 5.66 -10 1 3 27.99 5.98 -10 -1 3 32.09 5.38 10 -1 -3 26.08 4.48 10 -1 -2 292.62 15.35 10 1 -2 298.82 15.00 -10 1 2 278.08 14.79 -10 -1 2 261.73 14.37 10 -1 -2 295.93 13.25 10 -1 -1 29.83 5.54 10 1 -1 32.80 5.40 -10 1 1 29.98 5.25 -10 -1 1 26.76 5.05 10 -1 -1 35.82 5.18 10 -1 0 177.82 12.05 10 1 0 181.54 11.79 -10 1 0 157.09 11.26 -10 -1 0 167.31 11.52 10 -1 0 187.88 10.86 10 1 1 21.16 4.61 -10 1 -1 13.25 3.71 -10 -1 -1 15.07 4.05 10 -1 1 22.16 4.29 10 1 2 -1.05 2.46 -10 1 -2 0.66 2.48 -10 -1 -2 4.77 3.22 10 -1 2 5.99 3.10 10 1 3 -0.41 2.73 -10 1 -3 1.21 2.61 -10 -1 -3 7.31 3.07 10 1 3 2.06 2.52 10 -1 3 1.64 2.58 10 1 4 15.55 4.33 -10 1 -4 15.02 4.24 -10 -1 -4 7.95 2.91 10 1 4 9.20 3.20 10 -1 4 11.94 3.67 -10 1 -5 0.66 2.72 -10 -1 -5 -0.14 2.37 10 1 5 2.04 2.62 10 -1 5 -2.45 2.73 -10 1 -6 76.11 7.91 -10 -1 -6 77.06 7.85 10 1 6 91.10 7.73 10 -1 6 101.80 8.87 -10 1 -7 17.48 4.48 -10 -1 -7 15.72 4.03 10 1 7 20.93 4.33 10 -1 7 18.51 4.62 -10 1 -8 50.83 6.60 -10 -1 -8 43.54 6.12 10 1 8 70.10 7.16 10 -1 8 57.40 7.18 -10 1 -9 58.08 6.97 -10 -1 -9 68.74 7.41 10 1 9 83.38 8.18 10 -1 9 88.81 8.84 -10 1 -10 21.32 4.49 -10 -1 -10 19.27 4.15 10 1 10 21.32 4.91 10 -1 10 31.36 5.81 -10 1 -11 5.86 3.24 10 1 11 4.63 3.53 10 -1 11 6.83 3.85 10 -1 12 33.04 6.53 10 1 12 25.87 5.33 10 1 13 0.55 3.70 -10 -2 15 12.54 4.27 -10 2 15 3.58 3.19 -10 -2 15 7.13 3.35 -10 -2 14 25.30 4.83 -10 2 14 29.30 5.55 -10 2 14 27.25 5.63 -10 2 14 24.50 5.33 -10 -2 14 24.71 5.42 -10 2 13 52.46 7.21 -10 2 13 48.98 6.87 -10 2 13 60.41 7.28 10 -2 -12 43.37 6.54 -10 2 12 44.23 6.71 -10 2 12 35.50 5.89 -10 2 12 35.95 5.97 10 -2 -11 162.31 12.53 -10 2 11 137.08 11.12 -10 2 11 137.83 10.49 -10 2 11 134.77 10.09 10 -2 -10 46.37 7.02 -10 2 10 39.79 6.42 -10 2 10 33.22 5.43 -10 2 10 41.45 5.71 -10 2 9 90.73 9.03 -10 2 9 70.92 7.24 -10 2 9 76.59 7.32 10 -2 -8 51.30 7.18 -10 2 8 38.15 6.14 -10 2 8 37.00 5.24 -10 2 8 39.96 5.48 10 -2 -7 48.42 7.12 -10 2 7 41.63 6.04 -10 2 7 30.68 4.60 -10 2 7 38.04 5.10 10 -2 -6 67.48 8.02 10 2 -6 82.92 8.34 -10 2 6 56.91 6.93 -10 2 6 59.74 6.11 10 -2 -5 10.88 4.05 10 2 -5 11.10 3.91 -10 2 5 3.93 3.30 10 -2 -4 45.35 6.41 10 2 -4 29.74 5.17 -10 2 4 24.70 5.17 10 -2 -4 36.03 5.17 10 -2 -3 4.29 2.96 10 -2 -3 0.45 2.59 10 2 -3 5.21 3.42 -10 2 3 2.63 3.15 10 2 -2 38.12 5.94 10 -2 -2 24.19 5.09 -10 2 2 28.35 5.30 10 -2 -2 36.22 5.33 10 2 -1 51.53 6.45 10 -2 -1 51.22 6.24 10 2 0 72.08 7.52 -10 2 0 61.28 7.51 10 -2 0 76.22 7.46 10 2 1 125.88 9.68 -10 2 -1 106.14 9.44 10 -2 1 141.65 10.16 10 2 2 104.48 8.62 -10 2 -2 83.51 8.50 10 -2 2 89.53 8.35 10 2 3 48.48 6.09 10 -2 3 54.88 6.88 10 2 4 94.62 8.59 -10 2 -4 85.45 8.48 10 -2 4 110.96 9.41 10 2 5 33.24 5.38 -10 2 -5 18.70 4.22 10 -2 5 36.77 5.78 10 2 6 16.93 4.31 -10 2 -6 8.66 3.66 10 -2 6 24.07 5.31 10 2 7 36.35 5.72 -10 2 -7 38.82 6.18 10 -2 7 43.99 6.60 -10 2 -8 2.17 2.53 10 -2 8 15.31 5.55 -10 2 -9 6.76 3.51 10 -2 9 16.38 4.83 -10 2 -10 -0.16 2.54 10 -2 10 -2.94 4.10 -10 2 -11 7.29 3.80 10 -2 11 2.44 3.87 -10 2 -12 2.35 2.85 -10 3 13 64.78 8.24 -10 3 13 63.51 7.80 -10 3 13 80.34 8.94 -10 3 12 4.06 3.22 -10 3 12 1.17 2.60 -10 3 12 -0.60 2.68 10 -3 -11 10.77 4.80 -10 3 11 6.34 3.21 -10 3 11 11.07 3.80 -10 3 11 5.61 3.32 10 -3 -10 1.53 3.05 -10 3 10 0.56 2.80 -10 3 10 -1.87 2.44 -10 3 10 -1.44 2.78 10 -3 -9 7.59 3.74 -10 3 9 12.67 4.12 -10 3 9 13.75 3.78 -10 3 9 7.67 3.05 10 -3 -8 5.79 3.44 -10 3 8 4.26 3.69 -10 3 8 4.77 2.86 10 -3 -7 79.27 8.60 -10 3 7 69.56 7.99 -10 3 7 65.37 6.87 10 -3 -6 52.31 7.15 -10 3 6 43.69 6.83 -10 3 6 37.12 5.16 10 -3 -5 246.05 14.75 -10 3 5 213.00 13.85 10 -3 -4 11.13 3.98 10 -3 -4 22.53 5.34 -10 3 4 13.26 4.15 10 -3 -3 69.78 8.19 10 3 -3 85.86 8.12 -10 3 3 64.67 7.97 10 -3 -3 85.66 8.27 10 -3 -2 -1.24 2.99 10 -3 -2 -0.76 2.64 10 3 -2 2.33 2.55 -10 3 2 -3.14 3.25 10 3 -1 154.66 10.85 -10 3 1 143.15 11.22 10 -3 -1 167.64 11.39 10 -3 0 5.08 3.27 10 3 0 -1.86 3.13 -10 3 0 2.05 3.12 10 -3 1 14.73 4.47 10 3 1 17.48 4.15 -10 3 -1 12.61 3.92 10 3 2 1.84 2.83 -10 3 -2 -1.30 2.67 10 -3 2 1.15 2.63 10 3 3 7.46 3.41 -10 3 -3 -0.44 2.58 10 -3 3 2.60 3.12 10 3 4 -0.17 2.53 -10 3 -4 -0.01 2.69 10 -3 4 2.91 2.97 10 3 5 0.62 2.38 -10 3 -5 -1.38 2.70 -10 3 -6 -0.58 3.07 10 -3 6 -4.48 3.76 -10 3 -7 38.92 6.09 10 -3 7 43.29 6.89 -10 3 -8 6.72 3.18 10 -3 8 10.23 5.64 -10 3 -9 41.07 6.31 10 -3 9 67.72 8.70 -10 3 -10 -1.85 3.03 -10 3 -11 49.90 7.29 -10 3 -12 4.19 3.31 -10 4 11 108.91 10.08 10 -4 -10 5.63 3.97 -10 4 10 2.27 3.13 -10 4 10 1.25 2.62 10 -4 -9 73.10 8.85 -10 4 9 63.79 8.22 -10 4 9 52.19 7.04 10 -4 -8 3.73 3.97 -10 4 8 -0.44 2.86 -10 4 8 -0.62 2.64 10 -4 -7 36.68 6.36 -10 4 7 41.18 6.82 -10 4 7 38.07 5.84 10 -4 -6 3.51 3.67 -10 4 6 5.79 3.49 -10 4 6 -1.63 2.54 10 -4 -5 37.98 6.46 -10 4 5 31.97 6.14 -10 4 5 37.90 5.65 10 -4 -4 30.02 5.99 -10 4 4 29.06 5.86 10 -4 -3 9.68 4.22 10 -4 -3 -0.49 3.09 -10 4 3 4.11 3.27 10 -4 -2 4.40 3.90 -10 4 2 4.56 3.13 -10 4 1 56.09 7.63 10 -4 -1 71.08 8.18 10 -4 0 6.08 3.92 -10 4 0 0.98 2.80 10 4 1 182.34 11.14 10 -4 1 186.65 12.73 10 -4 2 15.19 4.97 -10 4 -2 11.24 4.47 -10 4 -3 87.68 9.25 10 -4 3 116.65 10.57 -10 4 -4 12.18 4.26 10 -4 4 14.09 4.83 -10 4 -5 46.39 6.98 10 -4 5 81.50 9.32 -10 4 -6 0.65 2.77 10 -4 6 -0.43 3.41 -10 4 -7 17.90 5.08 -10 4 -8 -2.47 2.90 -10 5 9 2.31 3.05 -10 5 8 13.80 3.92 -10 5 7 43.32 6.55 10 -5 -6 14.68 4.45 -10 5 6 7.19 3.41 10 -5 -5 44.47 6.71 -10 5 5 38.48 6.08 10 -5 -4 10.83 4.40 10 -5 -3 47.99 7.41 10 -5 -2 67.82 8.17 10 -5 -1 80.24 9.30 10 -5 0 40.30 7.04 -11 0 9 -3.52 3.35 11 0 -8 1.44 3.12 -11 0 8 6.25 4.12 11 0 -7 6.26 3.54 -11 0 7 2.01 4.28 11 0 -6 0.38 3.26 -11 0 6 -1.27 3.18 11 0 -5 189.10 13.32 -11 0 5 168.13 12.58 11 0 -4 -3.15 3.23 -11 0 4 0.35 2.77 11 0 -3 230.16 14.35 -11 0 3 220.51 14.16 11 0 -2 0.23 3.19 -11 0 2 -4.15 3.45 11 0 -1 99.19 9.81 -11 0 1 85.10 8.87 11 0 0 -1.11 3.32 -11 0 0 -6.12 3.17 11 0 1 22.01 5.68 -11 0 -1 22.35 5.22 11 0 2 0.61 3.38 -11 0 -2 4.39 2.77 11 0 3 18.95 4.72 -11 0 -3 21.21 4.85 -11 0 -4 0.14 2.72 -11 0 -5 21.80 4.73 11 0 5 27.29 5.24 -11 0 -6 2.42 2.95 11 0 6 -0.28 2.90 -11 0 -7 22.29 4.79 11 0 7 24.22 5.43 -11 0 -8 -0.46 2.92 11 0 8 -2.93 3.61 -11 0 -9 30.73 5.86 11 0 9 32.34 6.06 -11 0 -10 4.80 3.39 11 0 10 -3.85 3.90 -11 1 9 56.92 7.87 11 -1 -8 43.97 7.04 11 1 -8 49.20 7.35 -11 1 8 30.08 5.66 11 1 -7 35.17 5.94 -11 1 7 33.18 6.04 11 -1 -6 33.51 6.32 11 1 -6 40.47 6.69 -11 1 6 34.58 6.30 11 -1 -5 26.52 5.57 11 1 -5 18.37 4.99 -11 1 5 16.71 4.51 11 -1 -4 0.30 3.09 11 1 -4 0.96 3.07 -11 1 4 -1.00 3.50 11 -1 -3 19.73 5.24 11 1 -3 13.95 4.82 -11 1 3 10.27 3.97 -11 -1 3 16.28 4.65 11 -1 -2 7.54 4.06 11 1 -2 7.32 4.05 -11 1 2 10.55 4.34 -11 -1 2 6.14 3.49 11 -1 -1 18.82 4.14 11 -1 -1 20.71 5.03 11 1 -1 18.88 4.53 -11 1 1 14.38 4.30 -11 -1 1 21.22 4.58 11 -1 0 6.81 3.57 11 -1 0 2.19 3.29 11 1 0 5.09 3.79 -11 1 0 -1.40 3.20 -11 -1 0 -0.60 3.09 11 -1 1 96.84 9.57 11 1 1 107.20 9.94 -11 1 -1 87.34 9.13 -11 -1 -1 86.32 9.04 11 -1 1 90.30 8.35 11 1 2 24.04 5.23 -11 1 -2 26.04 5.25 -11 -1 -2 20.87 5.04 11 -1 2 23.48 4.85 11 1 3 149.10 11.50 -11 1 -3 129.97 10.94 -11 -1 -3 139.59 11.10 11 -1 3 156.66 10.92 11 1 4 14.02 4.59 -11 1 -4 17.98 4.75 -11 -1 -4 21.59 5.04 11 -1 4 23.22 4.98 11 1 5 132.07 10.94 -11 1 -5 111.82 10.33 -11 -1 -5 101.95 9.65 11 -1 5 118.62 9.88 11 1 6 30.01 5.64 -11 1 -6 23.86 5.13 -11 -1 -6 21.73 5.06 11 -1 6 28.79 5.43 -11 1 -7 4.94 3.51 -11 -1 -7 3.23 3.00 11 -1 7 5.91 3.93 -11 1 -8 2.06 2.79 -11 -1 -8 -1.90 2.86 11 -1 8 6.14 3.80 -11 1 -9 0.94 3.04 11 -1 9 -1.09 3.55 -11 1 -10 -0.87 2.84 -11 2 7 15.00 4.82 11 -2 -6 150.90 12.25 11 2 -6 148.61 11.92 -11 2 6 120.36 10.96 11 -2 -5 57.57 7.97 11 2 -5 50.19 7.11 -11 2 5 42.81 6.76 11 -2 -4 54.47 7.77 11 2 -4 69.16 8.34 -11 2 4 52.60 7.64 11 -2 -3 72.17 8.37 11 2 -3 82.12 8.80 -11 2 3 74.62 8.72 11 -2 -3 78.30 8.08 11 -2 -2 23.26 4.97 11 -2 -2 17.50 4.78 11 2 -2 16.18 4.81 -11 2 2 6.90 3.17 11 -2 -1 54.38 7.80 11 2 -1 57.16 7.37 11 -2 -1 74.87 7.95 11 -2 0 47.78 7.53 11 2 0 47.47 6.74 -11 2 0 44.96 6.89 11 -2 0 45.57 6.11 11 2 1 34.04 5.88 -11 2 -1 23.91 5.25 11 -2 1 32.89 5.65 11 -2 2 20.92 4.73 11 2 2 27.12 5.38 -11 2 -2 9.78 3.98 11 2 3 7.54 3.89 -11 2 -3 1.00 2.84 11 -2 3 0.36 2.99 11 2 4 2.29 2.98 -11 2 -4 4.02 3.71 11 -2 4 -2.30 3.65 11 2 5 0.38 2.81 -11 2 -5 3.64 3.06 11 -2 5 9.27 4.28 11 2 6 18.31 4.96 -11 2 -6 19.54 5.36 11 -2 6 17.55 4.96 11 2 7 26.02 5.67 -11 2 -7 18.97 4.97 11 -2 7 29.04 5.89 -11 2 -8 15.56 4.54 11 -3 -3 -2.49 3.74 11 3 -3 -2.26 3.50 11 -3 -2 4.88 3.37 11 3 -2 -3.09 3.36 11 -3 -1 -1.75 3.68 11 3 -1 3.66 3.63 11 3 0 54.15 7.16 11 -3 0 62.23 7.75 11 -3 1 2.82 3.27 11 3 1 3.07 2.96 11 3 2 48.20 6.74 11 -3 2 45.40 6.85 11 -3 3 2.83 3.67 11 3 3 0.07 2.83 11 -3 4 127.93 11.19 11 -3 5 0.71 3.57 11 -4 -2 79.29 9.19 0 0 0 0.00 0.00 TITL HBS-RS-266B_Mo in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 8.455728 7.052996 18.052144 90.0000 92.6431 90.0000 ZERR 20.00 0.000240 0.000220 0.000511 0.0000 0.0027 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N Se UNIT 20.00 20.00 20.00 20.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 47719 _shelx_res_file ; TITL hbs-rs-266b_mo_a.res in P2(1)/n shelx.res created by SHELXL-2018/3 at 14:01:18 on 24-May-2020 REM Old TITL HBS-RS-266B_Mo in P21/n #14 REM SHELXT solution in P2(1)/n REM R1 0.130, Rweak 0.040, Alpha 0.060, Orientation as input REM Formula found by SHELXT: C14 Se CELL 0.71073 8.455728 7.052996 18.052144 90 92.6431 90 ZERR 4 0.00024 0.00022 0.000511 0 0.0027 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N Se UNIT 48 48 8 4 temp -173.15 L.S. 15 conf BOND $H ACTA htab EQIV $1 -x+1, -y+2, -z+1 HTAB N1 N2_$1 HTAB N1 Se1 HTAB N2 Se1 EQIV $2 -x+3/2, y-1/2, -z+3/2 HTAB C8 Se1_$2 OMIT 1 1 6 OMIT 0 3 1 OMIT 2 1 3 OMIT 2 1 11 OMIT -1 3 3 OMIT -1 3 6 OMIT 3 2 0 OMIT -4 0 4 OMIT 0 1 5 OMIT -3 1 2 OMIT 3 0 1 OMIT 1 4 1 OMIT 0 1 1 OMIT 1 2 2 OMIT 2 0 2 OMIT -1 0 1 OMIT 4 1 1 OMIT 4 1 0 mpla 3 c6 h1a h1b n1 mpla 3 c12 h2a h2b n2 dfix 0.85 n1 h1a n1 h1b n2 h2a n2 h2b WGHT 0.071800 1.751400 FVAR 0.43879 SE1 4 0.511470 0.818051 0.712951 11.00000 0.02233 0.03051 = 0.02851 0.00240 0.00909 0.00105 N1 3 0.409000 0.811300 0.544063 11.00000 0.03694 0.03388 = 0.03192 0.00527 0.00278 -0.00171 H1A 2 0.382132 0.806777 0.497133 11.00000 0.12236 H1B 2 0.478150 0.884976 0.564862 11.00000 0.04734 N2 3 0.666781 1.159626 0.628182 11.00000 0.03306 0.03148 = 0.03865 0.00259 0.00822 0.00692 H2A 2 0.725934 1.257627 0.626209 11.00000 0.11979 H2B 2 0.592940 1.168970 0.659291 11.00000 0.03682 C1 1 0.415264 0.617847 0.654354 11.00000 0.01780 0.02593 = 0.03355 0.00416 0.00774 0.00193 C2 1 0.374382 0.451028 0.690352 11.00000 0.02511 0.02862 = 0.04777 0.00974 0.01346 0.00555 AFIX 43 H2 2 0.397311 0.437362 0.742090 11.00000 -1.20000 AFIX 0 C3 1 0.300508 0.305583 0.650760 11.00000 0.03218 0.02446 = 0.06337 0.00855 0.02041 0.00111 AFIX 43 H3 2 0.269982 0.193213 0.675358 11.00000 -1.20000 AFIX 0 C4 1 0.271407 0.324753 0.575244 11.00000 0.02211 0.02733 = 0.07106 -0.00989 0.01285 -0.00320 AFIX 43 H4 2 0.223860 0.223470 0.547598 11.00000 -1.20000 AFIX 0 C5 1 0.311325 0.491662 0.539346 11.00000 0.02447 0.03345 = 0.04324 -0.00400 0.00666 0.00192 AFIX 43 H5 2 0.290883 0.502654 0.487335 11.00000 -1.20000 AFIX 0 C6 1 0.380920 0.643140 0.578573 11.00000 0.01872 0.02897 = 0.03556 0.00225 0.00787 0.00074 C7 1 0.711283 0.831822 0.665877 11.00000 0.01735 0.02718 = 0.02679 -0.00010 0.00644 0.00128 C8 1 0.808557 0.671095 0.666402 11.00000 0.02462 0.03012 = 0.03455 -0.00256 0.00178 0.00513 AFIX 43 H8 2 0.774217 0.557629 0.689027 11.00000 -1.20000 AFIX 0 C9 1 0.954312 0.675491 0.634324 11.00000 0.02612 0.04124 = 0.03858 -0.00241 0.00543 0.00945 AFIX 43 H9 2 1.019774 0.566000 0.634625 11.00000 -1.20000 AFIX 0 C10 1 1.002746 0.841724 0.601923 11.00000 0.02350 0.05149 = 0.03454 -0.00197 0.00747 0.00604 AFIX 43 H10 2 1.102199 0.845802 0.579549 11.00000 -1.20000 AFIX 0 C11 1 0.909019 1.002254 0.601489 11.00000 0.02695 0.03827 = 0.03070 0.00292 0.00570 -0.00544 AFIX 43 H11 2 0.944985 1.115175 0.579032 11.00000 -1.20000 AFIX 0 C12 1 0.760450 1.000292 0.634040 11.00000 0.02497 0.03101 = 0.02247 0.00008 0.00393 -0.00119 HKLF 4 REM hbs-rs-266b_mo_a.res in P2(1)/n REM wR2 = 0.1324, GooF = S = 1.024, Restrained GooF = 1.023 for all data REM R1 = 0.0475 for 2695 Fo > 4sig(Fo) and 0.0577 for all 3168 data REM 152 parameters refined using 4 restraints END WGHT 0.0715 1.7544 REM Instructions for potential hydrogen bonds HTAB N1 N2_$1 HTAB N1 Se1 HTAB N2 Se1 HTAB C8 Se1_$2 REM Highest difference peak 1.577, deepest hole -0.827, 1-sigma level 0.129 Q1 1 0.4801 0.7409 0.6871 11.00000 0.05 1.58 Q2 1 0.7925 0.5216 0.6687 11.00000 0.05 1.02 Q3 1 0.5997 0.8177 0.6918 11.00000 0.05 0.88 Q4 1 0.5361 0.7127 0.7394 11.00000 0.05 0.84 Q5 1 0.9497 0.7561 0.6046 11.00000 0.05 0.77 Q6 1 0.5175 0.8205 0.7747 11.00000 0.05 0.77 Q7 1 0.4283 0.8180 0.7316 11.00000 0.05 0.74 Q8 1 0.5301 0.9369 0.7500 11.00000 0.05 0.70 Q9 1 0.3823 0.3739 0.7423 11.00000 0.05 0.70 Q10 1 0.4801 0.9134 0.6808 11.00000 0.05 0.69 Q11 1 0.9779 0.9377 0.5801 11.00000 0.05 0.68 Q12 1 0.4893 0.9585 0.7475 11.00000 0.05 0.66 Q13 1 0.3116 0.2992 0.6112 11.00000 0.05 0.50 Q14 1 0.9642 0.3211 0.6577 11.00000 0.05 0.48 Q15 1 0.8701 0.6753 0.6482 11.00000 0.05 0.46 Q16 1 0.3745 0.5443 0.6719 11.00000 0.05 0.46 Q17 1 0.8559 1.1052 0.5969 11.00000 0.05 0.45 Q18 1 0.7753 0.7911 0.6669 11.00000 0.05 0.44 Q19 1 0.8204 0.9986 0.6146 11.00000 0.05 0.43 Q20 1 0.7375 0.9031 0.6475 11.00000 0.05 0.43 ; _shelx_res_checksum 34059 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 _atom_site_disorder_assembly _atom_site_disorder_group Se Se1 0.51147(3) 0.81805(4) 0.71295(2) 0.02687(13) Uani d 1 . . N N1 0.4090(4) 0.8113(4) 0.54406(18) 0.0342(6) Uani d 1 . . H H1A 0.382(11) 0.807(12) 0.4971(16) 0.12(3) Uiso d 1 . . H H1B 0.478(5) 0.885(6) 0.565(2) 0.047(13) Uiso d 1 . . N N2 0.6668(4) 1.1596(4) 0.62818(18) 0.0342(6) Uani d 1 . . H H2A 0.726(9) 1.258(8) 0.626(5) 0.12(3) Uiso d 1 . . H H2B 0.593(4) 1.169(6) 0.659(2) 0.037(12) Uiso d 1 . . C C1 0.4153(3) 0.6178(5) 0.65435(17) 0.0256(6) Uani d 1 . . C C2 0.3744(4) 0.4510(5) 0.6904(2) 0.0335(7) Uani d 1 . . H H2 0.397311 0.437362 0.742090 0.040 Uiso calc 1 . . C C3 0.3005(4) 0.3056(5) 0.6508(3) 0.0394(9) Uani d 1 . . H H3 0.269982 0.193213 0.675358 0.047 Uiso calc 1 . . C C4 0.2714(4) 0.3248(5) 0.5752(3) 0.0398(9) Uani d 1 . . H H4 0.223860 0.223470 0.547598 0.048 Uiso calc 1 . . C C5 0.3113(4) 0.4917(5) 0.5393(2) 0.0336(7) Uani d 1 . . H H5 0.290883 0.502654 0.487335 0.040 Uiso calc 1 . . C C6 0.3809(3) 0.6431(5) 0.57857(18) 0.0275(6) Uani d 1 . . C C7 0.7113(3) 0.8318(4) 0.66588(17) 0.0236(6) Uani d 1 . . C C8 0.8086(4) 0.6711(5) 0.6664(2) 0.0298(6) Uani d 1 . . H H8 0.774217 0.557629 0.689027 0.036 Uiso calc 1 . . C C9 0.9543(4) 0.6755(5) 0.6343(2) 0.0352(7) Uani d 1 . . H H9 1.019774 0.566000 0.634625 0.042 Uiso calc 1 . . C C10 1.0027(4) 0.8417(6) 0.6019(2) 0.0363(8) Uani d 1 . . H H10 1.102199 0.845802 0.579549 0.044 Uiso calc 1 . . C C11 0.9090(4) 1.0023(5) 0.60149(18) 0.0318(7) Uani d 1 . . H H11 0.944985 1.115175 0.579032 0.038 Uiso calc 1 . . C C12 0.7605(4) 1.0003(5) 0.63404(16) 0.0261(6) 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 Se1 0.02233(18) 0.03051(19) 0.02851(18) 0.00105(11) 0.00909(11) 0.00240(11) N1 0.0369(16) 0.0339(15) 0.0319(14) -0.0017(12) 0.0028(12) 0.0053(12) N2 0.0331(15) 0.0315(15) 0.0387(15) 0.0069(12) 0.0082(12) 0.0026(12) C1 0.0178(12) 0.0259(13) 0.0336(14) 0.0019(10) 0.0077(10) 0.0042(12) C2 0.0251(14) 0.0286(15) 0.0478(18) 0.0055(12) 0.0135(13) 0.0097(14) C3 0.0322(17) 0.0245(15) 0.063(2) 0.0011(12) 0.0204(16) 0.0086(15) C4 0.0221(15) 0.0273(16) 0.071(3) -0.0032(11) 0.0129(15) -0.0099(16) C5 0.0245(14) 0.0335(16) 0.0432(18) 0.0019(12) 0.0067(13) -0.0040(14) C6 0.0187(12) 0.0290(14) 0.0356(15) 0.0007(10) 0.0079(11) 0.0023(12) C7 0.0173(12) 0.0272(14) 0.0268(13) 0.0013(10) 0.0064(10) -0.0001(11) C8 0.0246(14) 0.0301(16) 0.0346(16) 0.0051(11) 0.0018(12) -0.0026(13) C9 0.0261(15) 0.0412(19) 0.0386(18) 0.0095(13) 0.0054(13) -0.0024(14) C10 0.0235(15) 0.051(2) 0.0345(16) 0.0060(13) 0.0075(12) -0.0020(15) C11 0.0269(14) 0.0383(17) 0.0307(15) -0.0054(12) 0.0057(11) 0.0029(13) C12 0.0250(13) 0.0310(15) 0.0225(12) -0.0012(11) 0.0039(10) 0.0001(11) 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' 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 Se1 C7 . . 98.72(12) y C6 N1 H1A . . 112(6) ? C6 N1 H1B . . 117(3) ? H1A N1 H1B . . 126(7) ? C12 N2 H2A . . 109(6) ? C12 N2 H2B . . 116(3) ? H2A N2 H2B . . 114(7) ? C2 C1 C6 . . 121.3(3) ? C2 C1 Se1 . . 118.1(2) ? C6 C1 Se1 . . 120.6(2) ? C3 C2 C1 . . 120.0(3) ? C3 C2 H2 . . 120.0 ? C1 C2 H2 . . 120.0 ? C4 C3 C2 . . 119.6(3) ? C4 C3 H3 . . 120.2 ? C2 C3 H3 . . 120.2 ? C3 C4 C5 . . 120.4(3) ? C3 C4 H4 . . 119.8 ? C5 C4 H4 . . 119.8 ? C4 C5 C6 . . 121.1(4) ? C4 C5 H5 . . 119.5 ? C6 C5 H5 . . 119.5 ? N1 C6 C5 . . 120.7(3) ? N1 C6 C1 . . 121.7(3) ? C5 C6 C1 . . 117.6(3) ? C12 C7 C8 . . 120.5(3) ? C12 C7 Se1 . . 120.6(2) ? C8 C7 Se1 . . 118.9(2) ? C9 C8 C7 . . 120.8(3) ? C9 C8 H8 . . 119.6 ? C7 C8 H8 . . 119.6 ? C10 C9 C8 . . 118.9(3) ? C10 C9 H9 . . 120.6 ? C8 C9 H9 . . 120.6 ? C9 C10 C11 . . 121.1(3) ? C9 C10 H10 . . 119.4 ? C11 C10 H10 . . 119.4 ? C10 C11 C12 . . 120.7(3) ? C10 C11 H11 . . 119.6 ? C12 C11 H11 . . 119.6 ? N2 C12 C7 . . 123.2(3) ? N2 C12 C11 . . 118.7(3) ? C7 C12 C11 . . 118.0(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Se1 C1 . 1.922(3) y Se1 C7 . 1.928(3) y N1 C6 . 1.366(4) ? N1 H1A . 0.87(2) ? N1 H1B . 0.856(19) ? N2 C12 . 1.376(4) ? N2 H2A . 0.85(2) ? N2 H2B . 0.861(19) ? C1 C2 . 1.395(4) ? C1 C6 . 1.397(4) ? C2 C3 . 1.383(6) ? C2 H2 . 0.9500 ? C3 C4 . 1.381(7) ? C3 H3 . 0.9500 ? C4 C5 . 1.393(5) ? C4 H4 . 0.9500 ? C5 C6 . 1.397(5) ? C5 H5 . 0.9500 ? C7 C12 . 1.392(4) ? C7 C8 . 1.400(4) ? C8 C9 . 1.386(5) ? C8 H8 . 0.9500 ? C9 C10 . 1.381(5) ? C9 H9 . 0.9500 ? C10 C11 . 1.382(5) ? C10 H10 . 0.9500 ? C11 C12 . 1.411(4) ? C11 H11 . 0.9500 ? 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 _geom_hbond_publ_flag N1 H1A N2 3_676 0.87(2) 2.29(2) 3.152(5) 171(8) yes N1 H1B Se1 . 0.856(19) 2.72(5) 3.131(3) 111(4) yes N2 H2B Se1 . 0.861(19) 2.76(4) 3.171(3) 111(3) yes C8 H8 Se1 2_646 0.95 3.00 3.599(3) 122.7 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 C1 C2 C3 . . . . 1.0(4) ? Se1 C1 C2 C3 . . . . 178.0(2) ? C1 C2 C3 C4 . . . . 1.7(5) ? C2 C3 C4 C5 . . . . -2.1(5) ? C3 C4 C5 C6 . . . . -0.2(5) ? C4 C5 C6 N1 . . . . -175.1(3) ? C4 C5 C6 C1 . . . . 2.8(4) ? C2 C1 C6 N1 . . . . 174.7(3) ? Se1 C1 C6 N1 . . . . -2.3(4) ? C2 C1 C6 C5 . . . . -3.2(4) ? Se1 C1 C6 C5 . . . . 179.9(2) ? C12 C7 C8 C9 . . . . -1.0(5) ? Se1 C7 C8 C9 . . . . -178.9(3) ? C7 C8 C9 C10 . . . . 0.2(5) ? C8 C9 C10 C11 . . . . 0.4(6) ? C9 C10 C11 C12 . . . . -0.2(5) ? C8 C7 C12 N2 . . . . 176.3(3) ? Se1 C7 C12 N2 . . . . -5.8(4) ? C8 C7 C12 C11 . . . . 1.1(5) ? Se1 C7 C12 C11 . . . . 179.0(2) ? C10 C11 C12 N2 . . . . -175.9(3) ? C10 C11 C12 C7 . . . . -0.5(5) ? _cod_database_fobs_code 2022379