#------------------------------------------------------------------------------ #$Date: 2019-02-20 05:31:34 +0200 (Wed, 20 Feb 2019) $ #$Revision: 213722 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021522.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_2021522 loop_ _publ_author_name 'Raju, Saravanan' 'Butcher, Ray J.' 'Singh, Harkesh B.' _publ_section_title ; Isolation and structure of an 18-membered macrocycle containing two diselenide linkages and its precursor ; _journal_coeditor_code FN3298 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619002341 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac 'C22 H28 N2 O4 Se2' _chemical_formula_moiety 'C22 H28 N2 O4 Se2' _chemical_formula_sum 'C22 H28 N2 O4 Se2' _chemical_formula_weight 542.38 _chemical_name_systematic ; Di-tert-butyl 2,2'-[diselane-1,2-diylbis(2,1-phenylene)]dicarbamate ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 99.440(5) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.1780(7) _cell_length_b 9.3386(5) _cell_length_c 28.9009(18) _cell_measurement_reflns_used 9904 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.6780 _cell_measurement_theta_min 2.4620 _cell_volume 4839.7(4) _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 ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku CCD dual source' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0790 _diffrn_reflns_av_unetI/netI 0.0488 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 37302 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.877 _diffrn_reflns_theta_min 2.459 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 3.084 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.75418 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2015)' ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.489 _exptl_crystal_description prism _exptl_crystal_F_000 2192 _exptl_crystal_size_max 0.158 _exptl_crystal_size_mid 0.095 _exptl_crystal_size_min 0.086 _refine_diff_density_max 0.847 _refine_diff_density_min -0.671 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 285 _refine_ls_number_reflns 5769 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.128 _refine_ls_R_factor_all 0.0761 _refine_ls_R_factor_gt 0.0535 _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^)+(0.0295P)^2^+17.3868P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0997 _refine_ls_wR_factor_ref 0.1071 _reflns_number_gt 4483 _reflns_number_total 5769 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file fn3298sup1.cif _cod_data_source_block 3 _cod_database_code 2021522 _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 3 -0.03 0.16 0 0 -3 0.01 0.07 0 0 -4 60.48 1.89 0 0 4 65.87 2.08 0 0 4 0.15 0.17 0 0 4 -0.09 0.16 0 0 -4 37.79 1.22 0 0 -4 0.46 0.23 0 0 5 -0.31 0.28 0 0 5 -0.07 0.18 0 0 -5 0.18 0.27 0 0 5 0.45 0.46 0 0 -5 -0.28 0.29 0 0 -5 -0.07 0.17 0 0 6 2168.41 12.76 0 0 -6 2129.30 13.31 0 0 -7 0.43 0.44 0 0 -7 0.21 0.27 0 0 -7 0.89 0.44 0 0 7 0.83 0.61 0 0 -7 0.16 0.46 0 0 7 0.17 0.35 0 0 7 0.57 0.41 0 0 -8 797.82 6.56 0 0 -8 819.21 9.57 0 0 -8 823.38 12.19 0 0 8 832.48 8.33 0 0 8 828.68 9.01 0 0 -8 790.36 10.41 0 0 8 818.48 10.38 0 0 -9 -0.10 0.31 0 0 9 -0.16 0.51 0 0 -9 -0.74 0.45 0 0 -9 0.30 0.61 0 0 9 0.26 0.48 0 0 -9 -0.66 0.46 0 0 -9 0.73 0.63 0 0 9 0.54 0.54 0 0 -10 901.97 9.36 0 0 -10 974.86 14.89 0 0 10 965.14 12.63 0 0 -10 984.67 11.74 0 0 10 998.94 10.20 0 0 -10 931.34 8.01 0 0 10 977.60 10.95 0 0 -10 937.66 12.87 0 0 11 -0.57 0.51 0 0 -11 -0.38 0.38 0 0 11 -0.16 0.43 0 0 -11 0.85 0.75 0 0 -11 0.72 0.61 0 0 -11 -0.30 0.60 0 0 11 -0.43 0.64 0 0 -11 0.09 0.48 0 0 -12 230.66 7.02 0 0 -12 229.61 6.29 0 0 12 237.27 5.87 0 0 12 241.18 5.52 0 0 -12 217.11 5.04 0 0 -12 223.98 7.91 0 0 -12 223.93 4.36 0 0 -13 -0.78 0.84 0 0 13 -0.64 0.66 0 0 -13 -0.01 0.42 0 0 13 0.36 0.52 0 0 -13 0.95 0.71 0 0 13 -0.22 0.60 0 0 -13 0.10 0.55 0 0 -13 -0.18 0.90 0 0 -14 147.06 5.43 0 0 14 160.28 4.93 0 0 -14 148.98 3.89 0 0 -14 130.63 5.72 0 0 14 158.71 5.10 0 0 -14 136.28 4.32 0 0 -15 -0.91 0.80 0 0 15 0.25 0.63 0 0 -15 1.20 1.14 0 0 -15 1.31 0.60 0 0 15 -0.07 0.63 0 0 -15 0.45 0.80 0 0 -16 282.04 9.10 0 0 16 267.59 7.16 0 0 16 274.95 6.91 0 0 -16 274.83 5.55 0 0 -16 288.82 8.20 0 0 -17 0.12 0.85 0 0 -17 0.46 0.49 0 0 17 0.37 0.69 0 0 -17 0.02 0.73 0 0 -17 -0.45 1.02 0 0 17 -0.10 0.76 0 0 18 115.71 4.86 0 0 18 108.41 4.83 0 0 -18 108.48 5.38 0 0 -18 118.76 6.37 0 0 -18 107.41 3.73 0 0 -18 113.05 4.55 0 0 -19 0.17 0.64 0 0 19 0.39 0.81 0 0 -19 -0.22 0.88 0 0 19 0.14 0.79 0 0 -19 3.01 1.66 0 0 -19 0.95 1.12 0 0 20 3.78 1.23 0 0 -20 1.76 1.16 0 0 20 4.42 1.33 0 0 -20 6.08 1.46 0 0 -20 4.42 0.98 0 0 -21 1.49 1.19 0 0 -21 0.51 1.39 0 0 -21 0.98 0.79 0 0 21 -0.61 0.97 0 0 -21 0.50 0.87 0 0 22 3.83 1.39 0 0 -22 0.54 0.72 0 0 -22 0.85 0.90 0 0 -22 2.54 1.49 0 0 23 0.32 0.92 0 0 -23 -0.14 1.49 0 0 -23 -0.37 0.96 0 0 -23 -0.50 0.72 0 0 -23 2.12 1.66 0 0 -24 0.83 1.35 0 0 -24 1.99 0.96 0 0 -24 1.91 1.51 0 0 -24 3.36 1.32 0 0 -24 1.97 0.77 0 0 24 3.69 1.45 0 0 -25 -0.10 0.61 0 0 25 -0.02 0.97 0 0 -25 1.09 1.10 0 0 26 2.34 1.34 0 0 -26 0.41 0.72 0 0 -26 -1.08 1.65 0 0 -26 1.51 1.17 0 0 -27 2.16 2.15 0 0 27 2.11 1.37 0 0 28 4.23 1.69 0 0 -28 -1.14 1.84 0 0 -29 -2.13 2.22 0 0 29 -0.29 1.25 0 0 -30 16.47 4.01 0 0 -31 -2.87 3.11 0 0 -32 27.67 4.94 0 0 -33 2.58 3.19 0 0 -34 19.29 5.08 0 0 -35 2.90 3.44 0 0 -36 6.74 3.85 0 0 -37 0.30 3.32 0 2 0 1426.47 13.19 0 2 0 185.81 5.51 0 -2 0 1433.04 12.84 0 -2 0 1492.36 7.61 0 2 0 1510.95 7.73 0 -2 -1 -0.23 0.39 0 2 1 17.02 0.86 0 -2 -1 18.30 0.88 0 -2 -1 15.87 1.46 0 2 -1 17.22 0.88 0 2 -1 14.21 1.22 0 -2 -1 16.98 1.48 0 -2 1 16.81 0.84 0 -2 1 10.90 1.09 0 2 1 0.05 0.41 0 -2 1 17.15 1.41 0 2 -1 18.29 1.59 0 2 1 17.36 1.16 0 2 1 14.38 1.40 0 -2 -1 17.85 1.22 0 -2 1 16.58 1.32 0 2 -2 197.64 3.14 0 -2 -2 198.15 3.64 0 2 2 196.63 3.51 0 2 -2 194.58 5.06 0 2 2 197.19 3.09 0 -2 2 197.18 3.07 0 -2 -2 196.23 5.17 0 -2 -2 195.53 3.14 0 -2 2 200.76 4.29 0 -2 -2 193.96 5.01 0 -2 2 202.54 4.59 0 -2 2 196.89 4.65 0 2 -2 190.67 4.22 0 2 2 193.57 5.89 0 2 -3 57.43 1.86 0 2 3 59.39 3.25 0 2 3 53.19 3.13 0 -2 3 63.24 2.74 0 -2 -3 56.01 1.80 0 2 -3 59.92 2.90 0 -2 -3 57.33 3.37 0 2 -3 53.66 2.21 0 -2 -3 58.76 3.19 0 -2 3 60.50 2.32 0 -2 -3 57.16 1.88 0 2 3 58.06 1.76 0 2 -3 56.78 2.56 0 -2 3 58.25 2.60 0 -2 -3 59.34 2.97 0 2 -4 1199.00 13.25 0 -2 -4 1274.87 15.20 0 -2 4 1208.35 10.06 0 2 -4 1207.09 10.19 0 2 4 1181.81 14.57 0 -2 4 1215.98 12.28 0 -2 -4 1239.67 7.80 0 -2 4 1240.00 12.51 0 2 4 1207.52 14.89 0 2 4 1227.31 13.36 0 -2 -4 1197.65 15.74 0 -2 -4 1253.60 13.84 0 -2 -4 1236.26 9.55 0 -2 5 3.98 0.91 0 2 5 4.63 0.44 0 2 -5 6.80 0.81 0 2 -5 3.74 0.81 0 -2 -5 5.05 0.53 0 2 -5 5.34 1.07 0 -2 -5 6.18 1.36 0 -2 5 5.29 0.73 0 -2 -5 6.40 1.15 0 -2 5 5.40 1.00 0 2 5 5.10 1.22 0 2 5 6.09 0.98 0 2 5 5.15 1.12 0 -2 -5 6.64 1.21 0 -2 -6 1.26 0.63 0 -2 6 1.67 0.61 0 2 6 3.12 1.01 0 -2 6 2.11 0.47 0 -2 -6 3.93 0.94 0 2 6 2.61 0.87 0 2 -6 2.39 0.73 0 2 -6 3.38 0.89 0 -2 6 1.91 0.60 0 2 6 2.14 0.83 0 -2 -6 3.25 1.20 0 2 -6 2.10 0.46 0 -2 -7 36.77 3.09 0 2 -7 38.37 2.44 0 2 7 37.59 2.59 0 2 -7 35.08 2.64 0 2 7 35.54 2.95 0 -2 -7 39.57 2.78 0 2 7 36.15 2.72 0 -2 7 37.32 2.48 0 -2 7 38.29 2.53 0 2 -7 33.40 1.60 0 -2 7 35.01 1.63 0 -2 -7 35.61 2.76 0 -2 -8 135.81 5.46 0 2 8 123.25 5.50 0 2 -8 124.71 4.47 0 2 -8 125.32 5.06 0 2 8 131.32 4.92 0 -2 -8 129.91 4.06 0 2 8 135.19 5.27 0 2 -8 133.89 3.15 0 -2 -8 144.42 6.34 0 -2 8 131.21 3.08 0 -2 8 142.35 5.04 0 -2 -8 133.11 5.17 0 2 -9 2.71 0.90 0 -2 9 4.64 1.15 0 2 9 3.02 0.96 0 2 9 4.18 1.17 0 -2 -9 2.48 0.94 0 -2 -9 1.77 0.61 0 -2 9 2.84 0.56 0 2 -9 2.76 0.52 0 -2 -9 3.00 1.18 0 -2 -9 3.13 0.96 0 -2 9 0.12 0.44 0 2 -9 3.64 1.15 0 2 -10 98.93 4.88 0 2 10 90.35 4.33 0 -2 10 101.47 4.62 0 -2 -10 97.27 3.91 0 2 -10 97.71 4.18 0 2 10 107.63 4.92 0 -2 10 96.21 2.58 0 -2 -10 96.51 5.48 0 -2 -10 103.28 4.84 0 -2 -10 95.64 4.85 0 2 -10 99.40 2.64 0 2 11 11.11 1.65 0 -2 -11 11.42 1.75 0 2 -11 11.38 1.65 0 -2 11 11.71 1.74 0 -2 11 11.12 1.35 0 -2 -11 12.40 1.91 0 -2 -11 11.77 1.53 0 2 -11 9.58 1.67 0 -2 11 11.32 0.93 0 -2 -11 13.90 2.31 0 2 11 13.05 1.88 0 -2 11 14.91 1.83 0 2 -11 12.26 0.94 0 -2 -12 0.58 1.01 0 -2 -12 -0.88 0.93 0 2 12 0.35 0.22 0 -2 12 0.46 0.76 0 -2 -12 -0.38 0.89 0 2 12 0.66 0.73 0 -2 -12 0.82 1.19 0 -2 12 0.98 0.68 0 2 -12 -0.27 0.90 0 2 -12 3.30 1.47 0 -2 12 0.70 0.38 0 2 -12 0.17 0.29 0 2 12 -0.55 0.72 0 2 -13 142.69 3.09 0 2 -13 146.27 5.57 0 -2 13 127.28 2.88 0 2 13 141.05 5.72 0 2 -13 144.92 6.55 0 -2 -13 144.06 5.56 0 -2 -13 151.13 6.36 0 -2 -13 145.82 7.40 0 -2 13 140.92 4.74 0 -2 13 145.48 5.84 0 -2 -13 154.11 6.63 0 2 13 143.26 2.59 0 2 13 152.25 6.62 0 -2 14 5.16 1.18 0 -2 -14 4.09 1.39 0 2 -14 3.84 0.58 0 -2 14 2.99 0.51 0 -2 -14 3.14 1.16 0 2 14 3.10 0.48 0 2 14 3.41 1.20 0 -2 -14 3.25 1.54 0 -2 -14 4.08 1.41 0 2 -14 1.98 0.95 0 2 -14 3.68 1.16 0 2 -15 6.54 1.52 0 -2 -15 9.41 1.86 0 2 -15 6.91 0.75 0 2 15 7.36 0.72 0 2 15 6.61 1.48 0 -2 15 4.44 0.58 0 -2 -15 5.83 1.44 0 -2 -15 5.79 1.41 0 -2 15 6.95 1.28 0 2 -15 5.51 1.61 0 -2 -16 60.16 4.09 0 2 16 69.70 2.25 0 2 -16 63.39 4.91 0 -2 -16 60.72 4.54 0 -2 16 51.86 1.70 0 -2 -16 62.42 4.52 0 2 16 63.31 4.13 0 2 -16 59.92 3.88 0 -2 16 69.41 3.63 0 2 -16 52.28 1.83 0 2 -17 25.57 1.27 0 -2 17 36.84 2.74 0 -2 -17 34.88 3.57 0 2 -17 35.34 3.03 0 2 17 36.78 1.78 0 2 17 37.22 3.20 0 2 -17 32.46 3.66 0 -2 -17 35.31 3.61 0 -2 -17 36.59 3.39 0 2 -18 21.82 1.12 0 -2 -18 29.08 3.13 0 2 -18 33.26 3.88 0 -2 -18 31.58 3.45 0 -2 18 38.65 2.92 0 2 18 33.69 1.79 0 2 18 34.15 3.15 0 2 -18 28.40 2.89 0 -2 -19 58.35 4.66 0 2 19 58.53 4.21 0 2 19 66.64 2.55 0 2 -19 67.25 5.52 0 -2 19 67.55 3.79 0 2 -19 68.94 4.43 0 -2 -19 63.66 4.74 0 -2 -20 18.64 2.87 0 -2 20 16.53 2.05 0 -2 -20 16.87 2.76 0 2 20 19.83 1.50 0 2 20 23.53 2.79 0 2 -20 17.17 2.33 0 2 -20 18.13 3.06 0 2 -21 57.29 5.42 0 -2 -21 72.76 5.39 0 2 21 66.80 2.79 0 -2 -21 64.30 5.01 0 2 -21 62.59 4.45 0 -2 21 75.11 4.22 0 2 21 72.79 4.81 0 -2 -22 7.95 2.27 0 -2 -22 7.41 2.20 0 -2 -22 10.86 1.80 0 2 22 12.45 2.17 0 -2 22 13.80 1.99 0 2 -22 11.42 2.88 0 2 22 7.81 1.12 0 2 -22 12.67 2.17 0 -2 23 88.24 4.58 0 -2 -23 70.40 4.22 0 2 -23 80.69 5.18 0 2 23 81.46 5.23 0 2 23 80.58 3.30 0 -2 -23 76.67 5.86 0 2 -23 77.51 6.56 0 2 -24 11.21 2.94 0 2 24 19.49 2.77 0 -2 24 18.44 2.34 0 -2 -24 12.20 2.72 0 -2 -24 18.11 2.28 0 2 -24 15.91 2.67 0 2 -25 32.51 4.72 0 2 25 35.11 3.65 0 -2 -25 43.41 4.86 0 2 -25 38.84 3.93 0 -2 25 40.54 3.25 0 -2 -25 32.31 3.00 0 -2 26 39.91 3.16 0 2 -26 40.17 5.24 0 2 -26 42.56 4.11 0 2 26 41.71 3.98 0 -2 -26 48.64 5.08 0 -2 -26 44.03 3.47 0 2 27 40.45 4.03 0 -2 -27 40.36 3.46 0 -2 -27 48.40 5.18 0 2 -27 51.58 4.56 0 2 -27 41.35 5.65 0 -2 27 44.66 3.35 0 -2 -28 55.00 5.67 0 -2 -28 50.17 3.74 0 2 28 57.27 4.73 0 2 -28 56.45 6.66 0 2 -28 65.02 5.22 0 2 -29 11.95 3.87 0 -2 -29 7.96 2.56 0 2 29 16.30 2.78 0 2 -29 13.61 2.77 0 2 -30 23.36 3.47 0 -2 -30 28.22 4.58 0 2 -30 18.90 4.70 0 2 30 22.80 3.20 0 -2 -31 3.85 2.89 0 2 -31 15.22 3.02 0 2 -31 13.76 4.32 0 2 -32 7.48 2.35 0 -2 -32 7.66 3.11 0 2 -32 5.02 3.75 0 2 -33 0.63 1.79 0 -2 -33 8.41 3.49 0 2 -33 9.64 4.11 0 2 -34 4.60 2.36 0 2 -34 4.54 2.95 0 -2 -34 0.23 2.79 0 2 -35 2.58 3.80 0 -2 -35 -0.96 2.78 0 -2 -36 6.25 3.83 0 2 -36 3.57 4.51 0 2 -37 -1.59 3.84 0 -2 -37 -8.76 3.95 0 -4 0 819.17 7.84 0 4 0 846.73 7.87 0 4 0 800.53 16.18 0 -4 0 798.21 11.97 0 -4 0 831.97 13.16 0 4 0 822.98 11.87 0 -4 0 814.34 13.17 0 -4 -1 5.79 1.17 0 4 1 8.59 0.91 0 -4 -1 6.13 1.47 0 -4 1 5.12 0.74 0 4 1 4.04 1.33 0 4 -1 7.51 1.73 0 -4 -1 5.64 1.47 0 4 1 8.61 1.72 0 -4 -1 5.76 1.52 0 -4 1 5.70 1.32 0 4 -1 5.22 0.73 0 -4 -1 6.82 0.86 0 4 -1 5.66 1.52 0 4 1 5.14 1.64 0 4 -1 6.26 1.67 0 -4 1 6.34 1.50 0 -4 1 7.11 1.49 0 4 2 422.35 11.97 0 4 -2 469.75 6.28 0 -4 -2 432.18 9.67 0 -4 -2 414.62 8.16 0 4 -2 418.16 10.69 0 -4 2 448.86 5.98 0 -4 2 431.21 9.18 0 -4 2 435.73 9.33 0 -4 -2 430.16 10.75 0 4 -2 435.18 11.76 0 4 2 437.27 8.08 0 -4 -2 440.18 6.17 0 -4 -2 429.12 9.85 0 -4 2 414.93 9.11 0 4 2 447.86 5.95 0 4 -2 448.77 9.34 0 4 3 55.41 2.87 0 -4 3 54.77 3.32 0 4 3 54.50 4.43 0 -4 -3 54.33 2.90 0 -4 -3 57.96 3.67 0 -4 -3 53.55 3.84 0 4 3 55.61 4.56 0 -4 -3 56.66 2.31 0 4 -3 60.02 2.38 0 -4 3 59.38 3.54 0 4 -3 56.11 3.48 0 4 -3 61.46 4.25 0 -4 3 52.86 3.44 0 -4 -3 55.77 3.70 0 4 -4 72.19 2.70 0 -4 4 69.35 3.96 0 4 4 75.35 3.15 0 -4 -4 71.94 4.58 0 -4 4 69.73 3.66 0 -4 4 71.14 3.91 0 4 4 72.24 5.07 0 -4 -4 78.88 4.61 0 -4 -4 70.12 2.68 0 4 4 70.09 4.93 0 4 -4 78.70 5.02 0 -4 -4 72.47 3.26 0 4 -4 69.56 3.80 0 -4 -4 72.01 4.07 0 -4 -5 10.47 1.32 0 -4 5 9.06 1.39 0 4 5 9.04 2.08 0 4 -5 12.45 2.11 0 4 5 10.08 2.25 0 4 5 11.18 1.25 0 -4 -5 10.04 1.12 0 -4 5 10.47 1.75 0 4 -5 9.82 1.55 0 -4 -5 12.70 2.06 0 -4 -5 11.34 1.73 0 -4 5 9.66 1.61 0 4 -5 11.05 1.19 0 4 -6 255.26 5.54 0 -4 -6 259.09 5.78 0 -4 6 260.32 7.72 0 4 6 244.72 9.08 0 4 -6 256.93 8.96 0 -4 6 273.63 7.04 0 4 6 243.21 9.40 0 -4 -6 264.04 9.08 0 4 6 269.09 5.38 0 4 -6 260.38 7.53 0 -4 -6 259.77 5.57 0 -4 -6 259.92 7.85 0 4 7 32.58 1.78 0 -4 -7 31.03 2.84 0 4 -7 31.31 3.31 0 4 7 31.46 3.43 0 -4 -7 31.44 1.88 0 -4 -7 31.00 2.14 0 -4 7 32.23 2.90 0 4 -7 34.64 2.95 0 -4 7 34.25 2.57 0 4 -7 32.68 2.15 0 4 7 35.01 3.79 0 -4 8 493.54 11.11 0 -4 8 520.79 9.46 0 4 -8 499.63 12.67 0 -4 -8 535.69 15.67 0 -4 -8 496.51 11.19 0 4 -8 497.21 10.97 0 4 8 515.99 6.35 0 4 8 472.15 12.42 0 -4 -8 505.61 8.96 0 4 8 502.63 14.07 0 4 -8 481.09 8.36 0 -4 -8 491.95 7.01 0 -4 -9 12.72 2.02 0 -4 -9 13.25 1.59 0 -4 -9 11.04 2.63 0 -4 9 9.93 1.47 0 4 9 10.78 2.47 0 4 -9 11.82 1.97 0 4 9 11.73 2.17 0 4 -9 8.08 1.19 0 4 9 10.12 0.87 0 4 -9 7.19 1.63 0 -4 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233.94 11.51 4 -4 -10 227.44 7.34 -4 4 10 226.14 6.49 -4 4 9 99.99 5.84 -4 4 9 92.27 4.26 4 4 -9 96.09 5.19 4 4 -9 87.28 7.00 -4 -4 9 101.07 5.06 4 4 -9 92.85 5.65 4 -4 -9 98.57 4.68 -4 4 9 87.96 5.81 4 -4 -9 95.93 2.79 -4 4 8 120.84 5.03 -4 4 8 123.96 4.96 4 4 -8 126.83 5.79 4 4 -8 129.13 8.35 4 4 -8 132.71 6.82 -4 4 8 118.25 2.94 4 -4 -8 127.82 5.20 -4 4 8 117.39 6.49 4 -4 -8 111.35 2.56 -4 -4 8 134.06 5.72 -4 4 7 13.71 1.01 4 4 -7 19.84 2.86 4 4 -7 17.74 2.33 -4 -4 7 18.43 2.21 -4 4 7 13.93 1.76 -4 4 7 16.34 1.87 4 4 -7 17.54 3.10 -4 4 7 16.98 2.57 4 -4 -7 18.73 2.08 -4 4 6 390.69 8.82 4 4 -6 385.99 11.90 4 4 -6 399.78 9.61 4 4 -6 379.29 5.11 -4 4 6 382.32 8.64 4 -4 -6 396.28 8.84 4 4 -6 417.94 14.31 -4 4 6 372.45 11.02 -4 -4 6 403.48 9.67 -4 -4 5 58.87 3.87 4 4 -5 47.20 3.38 4 4 -5 47.56 1.63 -4 4 5 54.33 3.30 4 4 -5 55.04 5.22 -4 -4 5 50.83 4.27 4 4 -5 53.88 4.57 4 -4 -5 52.38 3.27 -4 4 5 50.15 3.29 -4 4 5 46.25 3.95 -4 -4 4 286.88 10.98 4 4 -4 285.74 11.75 -4 4 4 267.50 7.44 4 4 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5.96 4 4 4 182.19 10.20 -4 -4 -4 175.41 3.76 4 -4 5 4.29 1.21 -4 -4 -5 6.25 1.55 -4 4 -5 4.95 1.50 -4 4 -5 2.36 0.82 -4 -4 -5 4.99 0.97 4 4 5 2.84 1.76 -4 4 -5 4.82 1.28 4 -4 5 2.97 1.03 -4 -4 -5 2.22 1.75 4 -4 5 4.88 1.06 -4 4 -6 197.52 6.46 -4 -4 -6 199.42 4.81 -4 -4 -6 192.35 7.31 4 4 6 208.17 10.66 4 -4 6 193.60 5.85 4 -4 6 200.50 6.49 4 -4 6 193.18 6.60 -4 4 -6 190.19 7.19 -4 4 -6 182.43 6.29 -4 -4 -7 92.22 5.04 -4 -4 -7 91.14 3.07 4 -4 7 87.36 4.38 4 -4 7 88.33 4.22 -4 4 -7 83.43 5.05 -4 4 -7 88.56 4.53 4 4 7 89.29 7.12 4 -4 8 229.79 7.00 -4 4 -8 242.95 8.54 -4 -4 -8 243.80 4.68 4 -4 8 249.19 7.21 -4 4 -8 239.59 7.71 -4 -4 -8 258.77 8.51 4 4 8 257.70 11.87 -4 4 -9 109.71 5.83 -4 -4 -9 102.80 5.45 -4 -4 -9 110.28 2.98 4 -4 9 117.42 4.27 -4 4 -9 108.45 5.41 4 -4 9 108.25 4.65 4 4 9 101.82 7.48 4 -4 10 64.03 3.52 -4 4 -10 63.46 4.51 4 4 10 62.85 5.84 -4 -4 -10 62.28 4.38 -4 -4 -10 55.43 1.86 -4 4 -10 60.68 4.30 4 -4 10 65.89 3.13 4 -4 11 2.26 0.75 4 -4 11 1.98 0.85 -4 4 -11 6.66 1.78 -4 4 -11 0.83 1.24 -4 -4 -11 1.49 1.20 4 4 11 4.95 2.11 4 -4 12 152.69 5.10 -4 -4 -12 157.39 6.84 -4 4 -12 134.89 6.69 -4 4 -12 147.22 7.03 4 -4 12 151.12 4.37 4 4 12 155.62 9.07 -4 4 -13 4.57 1.75 4 -4 13 3.98 1.05 -4 4 -13 5.19 1.74 4 -4 13 3.40 0.87 -4 -4 -13 2.49 1.28 4 4 13 6.22 2.29 4 -4 13 2.79 0.72 4 -4 14 92.97 3.06 4 -4 14 87.37 2.91 -4 4 -14 99.30 6.24 4 4 14 109.47 7.97 4 -4 14 104.04 3.99 -4 4 -14 103.33 6.12 -4 -4 -14 109.53 5.75 -4 4 -15 4.14 1.89 -4 4 -15 3.24 1.64 -4 -4 -15 2.52 1.26 4 -4 15 2.79 0.58 4 -4 15 3.60 0.87 4 4 15 5.95 2.14 4 -4 15 3.15 0.59 -4 4 -16 31.34 3.80 -4 -4 -16 39.65 3.60 -4 4 -16 40.56 4.22 4 -4 16 18.45 1.12 4 -4 16 35.92 2.22 4 -4 16 17.35 1.02 4 4 16 37.41 4.81 4 4 17 6.16 2.39 -4 -4 -17 4.29 1.48 4 -4 17 5.94 1.01 4 -4 17 6.09 0.94 -4 4 -17 9.89 2.45 -4 4 -17 8.68 2.40 -4 -4 -18 61.72 5.07 4 -4 18 45.80 2.12 -4 -4 -18 61.18 4.61 -4 4 -18 62.74 5.28 4 4 18 67.76 6.32 -4 4 -18 51.15 5.12 -4 -4 -19 13.02 2.77 4 4 19 5.49 2.42 4 -4 19 6.46 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-22 2 11 -1.54 3.06 -22 2 11 -0.82 2.37 22 -2 -11 1.66 2.58 22 2 -11 3.99 2.64 22 2 -10 -0.30 4.20 -22 2 10 1.05 2.50 -22 -2 10 3.08 3.19 -22 2 10 2.66 3.24 22 -2 -10 1.41 2.19 22 2 -10 0.46 2.08 -22 -2 10 0.87 2.51 22 2 -9 1.27 3.60 -22 2 9 -1.56 2.37 -22 -2 9 0.30 2.82 -22 2 9 0.54 2.80 22 -2 -9 -0.89 2.22 -22 -2 9 0.90 2.61 22 2 -9 3.66 2.64 22 2 -8 7.31 5.34 -22 2 8 -1.39 2.58 -22 -2 8 4.82 3.09 -22 2 8 7.09 4.25 -22 -2 8 4.62 2.43 22 -2 -8 4.78 2.54 22 2 -8 2.27 2.22 22 2 -7 6.15 4.61 -22 2 7 1.41 2.79 -22 -2 7 1.37 2.97 -22 2 7 5.94 3.91 -22 -2 7 4.55 2.78 22 -2 -7 2.72 2.67 22 2 -7 1.94 2.33 22 2 -6 -0.84 3.55 -22 2 6 7.03 3.40 -22 -2 6 3.60 3.43 -22 -2 6 2.72 2.49 -22 2 6 0.77 2.95 22 -2 -6 4.85 2.85 22 2 -6 0.67 2.36 22 2 -5 -2.49 3.95 -22 2 5 0.83 2.49 -22 -2 5 5.12 3.41 -22 -2 5 -2.42 2.46 -22 2 5 0.60 2.82 22 -2 -5 2.01 2.64 22 2 -5 -1.28 1.92 22 2 -4 0.85 3.38 -22 2 4 -3.37 3.29 -22 2 4 1.95 2.51 -22 -2 4 -0.90 3.02 -22 -2 4 -0.16 2.51 -22 2 4 -0.49 2.76 22 -2 -4 -1.02 2.15 22 2 -4 1.87 2.19 22 2 -3 2.92 4.29 -22 2 3 -1.95 3.50 -22 2 3 1.11 2.29 -22 -2 3 -1.46 2.60 -22 -2 3 1.47 2.84 -22 2 3 -2.44 2.99 22 -2 -3 3.28 2.70 22 2 -3 -0.45 2.24 22 2 -2 -0.83 3.75 -22 2 2 2.45 3.49 -22 2 2 3.86 2.70 -22 -2 2 -0.34 2.32 -22 -2 2 -2.37 2.85 -22 2 2 4.55 3.32 22 -2 -2 2.86 2.69 22 2 -2 3.37 2.40 22 2 -1 -2.68 4.22 -22 2 1 -6.62 4.22 -22 2 1 -2.26 3.09 -22 -2 1 -1.34 2.18 -22 -2 1 2.23 2.92 -22 2 1 -1.74 2.90 22 -2 -1 5.55 3.10 22 2 -1 -1.66 2.00 22 2 0 3.80 4.55 -22 2 0 -1.46 3.42 -22 2 0 -0.47 2.65 -22 -2 0 1.13 2.37 -22 -2 0 0.97 3.12 -22 2 0 -0.31 2.76 22 -2 0 2.78 2.62 22 2 0 -0.27 2.04 22 2 1 -0.29 3.25 -22 2 -1 6.71 3.42 -22 2 -1 0.19 2.43 -22 -2 -1 3.93 2.86 -22 -2 -1 1.01 3.03 -22 2 -1 2.16 2.85 22 -2 1 -0.25 2.47 22 2 1 -0.67 2.17 22 2 2 0.10 3.24 22 -2 2 5.13 3.65 -22 2 -2 7.46 3.87 -22 2 -2 2.29 2.57 -22 -2 -2 5.18 2.44 -22 -2 -2 2.03 2.88 22 -2 2 6.20 2.99 22 2 2 2.37 2.30 22 2 3 7.45 4.39 22 -2 3 2.60 3.10 -22 2 -3 1.04 3.30 -22 2 -3 6.94 3.42 -22 -2 -3 -2.72 2.59 22 -2 3 1.12 2.27 22 2 3 -0.12 2.07 22 2 4 1.80 2.29 22 2 4 2.03 3.44 22 -2 4 1.48 3.03 -22 2 -4 0.18 3.26 -22 2 -4 0.40 2.41 -22 -2 -4 3.09 2.94 -22 -2 -4 1.43 3.24 22 -2 4 1.41 2.46 22 2 5 2.88 4.16 22 -2 5 5.13 3.80 -22 2 -5 5.21 3.84 -22 -2 -5 -0.47 2.25 -22 2 -5 6.10 3.53 22 -2 5 1.09 2.58 22 2 6 2.54 4.46 22 -2 6 -1.91 3.40 -22 -2 -6 2.53 3.11 -22 2 -6 4.74 3.42 -22 -2 -6 2.07 2.64 -22 2 -6 4.69 2.98 22 -2 6 0.49 2.45 22 2 7 1.34 3.97 22 -2 7 -5.80 3.91 -22 -2 -7 0.83 3.00 -22 2 -7 2.61 2.90 -22 2 -7 -1.13 2.67 -22 -2 -7 -0.93 2.50 22 -2 7 1.37 2.72 -22 4 13 7.75 4.81 -22 -4 13 2.04 2.50 -22 -4 13 6.15 3.96 -22 4 13 0.27 3.78 22 -4 -13 2.53 2.75 -22 4 12 11.34 4.75 -22 -4 12 5.08 3.27 -22 -4 12 10.41 4.85 -22 4 12 2.42 3.24 22 -4 -12 7.82 3.43 22 4 -12 -4.27 5.09 -22 4 11 0.93 4.01 -22 -4 11 2.20 2.55 -22 -4 11 6.88 4.27 -22 4 11 -6.51 4.13 22 -4 -11 1.15 2.91 22 4 -11 6.78 6.25 -22 4 10 0.37 3.44 -22 -4 10 12.04 3.85 -22 -4 10 5.51 3.78 -22 4 10 8.45 4.33 22 -4 -10 15.61 4.14 22 4 -10 9.75 5.30 -22 4 9 3.45 3.53 -22 -4 9 7.89 3.23 -22 -4 9 -0.96 3.11 -22 4 9 3.50 3.38 22 -4 -9 1.97 2.93 22 4 -9 0.33 4.20 22 4 -8 9.22 5.62 -22 4 8 14.58 4.87 -22 -4 8 3.71 3.07 -22 -4 8 12.79 4.66 -22 4 8 12.96 4.48 22 -4 -8 12.83 3.91 22 4 -7 2.73 5.36 -22 4 7 6.82 4.12 -22 -4 7 0.22 2.65 -22 -4 7 0.44 3.39 -22 4 7 2.80 3.91 22 -4 -7 2.05 2.85 22 4 -6 21.24 7.30 -22 4 6 23.46 5.60 -22 -4 6 17.99 4.33 -22 -4 6 21.84 5.45 -22 4 6 22.36 5.60 22 -4 -6 10.66 3.52 22 4 -5 4.82 5.22 -22 4 5 5.86 4.14 -22 -4 5 4.77 3.59 -22 -4 5 5.29 3.48 -22 4 5 5.44 4.09 22 -4 -5 6.15 4.03 22 4 -4 22.24 7.28 -22 4 4 20.91 5.55 -22 -4 4 23.32 5.01 -22 -4 4 28.32 6.22 22 -4 -4 28.09 5.28 -22 4 4 21.22 5.40 22 4 -3 1.22 4.40 -22 4 3 -0.15 3.57 -22 -4 3 1.45 2.62 -22 -4 3 -1.18 2.96 -22 4 3 3.06 3.30 22 -4 -3 7.75 3.72 -22 -4 2 21.29 4.84 -22 4 2 13.64 4.37 -22 -4 2 11.01 4.63 -22 4 2 11.88 4.20 22 -4 -2 15.63 4.13 22 4 -1 4.95 5.21 -22 -4 1 0.94 2.81 -22 4 1 0.79 3.57 -22 -4 1 2.31 3.84 -22 4 1 3.12 3.23 22 -4 -1 2.36 3.17 22 4 0 28.53 7.56 -22 -4 0 16.30 4.53 -22 4 0 32.39 6.26 -22 -4 0 18.54 5.07 22 -4 0 16.96 4.17 22 4 1 2.86 5.09 -22 -4 -1 5.56 3.76 -22 4 -1 3.74 3.84 -22 -4 -1 4.78 3.30 22 -4 1 8.58 3.99 -22 4 -2 47.70 7.69 -22 -4 -2 42.53 6.20 -22 -4 -2 40.31 6.70 22 -4 2 41.68 6.14 22 4 2 49.60 9.43 -23 1 15 -2.04 2.58 -23 -1 15 1.83 2.42 -23 -1 15 -7.51 4.06 -23 1 15 -3.06 4.27 23 -1 -15 -3.86 3.13 23 1 -15 3.60 2.89 -23 -1 14 1.26 3.07 -23 -1 14 -3.08 3.92 -23 1 14 -2.38 3.21 23 -1 -14 -2.96 2.94 23 1 -14 3.17 2.66 -23 1 14 -4.63 3.88 23 1 -13 -0.93 4.11 -23 -1 13 1.67 2.78 -23 -1 13 -1.25 2.92 -23 1 13 -2.29 2.61 -23 1 13 5.30 3.88 23 -1 -13 -2.36 2.82 23 1 -13 -1.51 2.43 23 1 -12 5.26 4.79 -23 -1 12 8.99 4.10 -23 1 12 2.97 2.69 -23 -1 12 5.32 4.28 -23 1 12 2.19 3.50 23 -1 -12 -1.55 2.72 23 1 -12 -1.49 2.64 23 1 -11 0.17 4.10 -23 -1 11 6.42 3.10 -23 1 11 8.92 3.84 -23 -1 11 1.93 3.33 -23 1 11 2.35 3.60 23 -1 -11 3.21 2.82 23 1 -11 6.01 2.74 23 1 -10 6.43 4.94 -23 -1 10 -0.84 2.60 -23 1 10 0.94 2.65 -23 -1 10 6.91 3.85 -23 1 10 0.72 3.25 23 -1 -10 6.92 3.43 23 1 -10 1.36 2.41 23 1 -9 5.12 4.98 -23 -1 9 -2.89 2.79 -23 1 9 0.65 2.69 -23 -1 9 10.04 4.51 -23 1 9 3.71 4.16 23 -1 -9 8.15 3.48 23 1 -9 -2.94 3.01 23 1 -8 2.58 3.86 -23 -1 8 -0.35 2.33 -23 1 8 2.99 2.90 -23 -1 8 2.61 3.40 -23 1 8 -1.76 3.38 23 -1 -8 -2.08 2.65 23 1 -8 -0.79 2.67 23 1 -7 4.13 4.62 -23 1 7 6.88 3.40 -23 -1 7 -0.62 2.79 -23 -1 7 -0.80 3.05 -23 1 7 1.06 3.15 23 -1 -7 0.86 2.41 23 1 -7 4.61 2.58 23 1 -6 2.80 3.86 -23 1 6 -0.97 2.50 -23 -1 6 0.63 2.69 -23 -1 6 2.35 3.48 -23 1 6 -0.74 3.07 23 -1 -6 -1.68 2.50 23 1 -6 -0.99 2.47 23 1 -5 3.17 3.84 -23 1 5 5.03 3.34 -23 -1 5 2.56 2.89 -23 -1 5 2.08 3.30 -23 1 5 -0.61 3.68 23 -1 -5 2.46 2.76 23 1 -5 3.70 2.92 23 1 -4 -0.43 3.66 -23 1 4 -1.83 2.68 -23 -1 4 2.50 3.11 -23 -1 4 0.06 2.86 -23 1 4 0.59 3.19 23 -1 -4 0.64 2.84 23 1 -4 -2.13 2.16 23 1 -3 1.73 3.67 -23 1 3 3.37 2.70 -23 -1 3 6.00 3.02 -23 -1 3 2.15 3.65 -23 1 3 9.89 4.53 23 -1 -3 4.45 2.81 23 1 -3 2.31 2.48 23 1 -2 3.97 3.95 -23 1 2 2.98 3.10 -23 1 2 1.16 3.52 -23 -1 2 2.86 2.47 -23 -1 2 5.67 4.09 -23 1 2 0.29 3.03 23 -1 -2 7.75 3.19 23 1 -2 4.23 2.78 23 1 -1 4.52 4.03 23 -1 -1 9.24 4.62 -23 1 1 8.54 3.68 -23 1 1 10.02 4.15 -23 -1 1 9.17 3.35 -23 -1 1 5.23 3.66 -23 1 1 11.63 4.47 23 -1 -1 12.48 3.75 23 1 -1 7.29 3.22 23 1 0 4.01 3.93 23 -1 0 10.76 4.61 -23 1 0 6.89 3.22 -23 1 0 9.58 4.25 -23 -1 0 3.18 2.75 -23 -1 0 4.90 3.32 -23 1 0 4.04 4.06 23 -1 0 8.83 3.65 23 1 0 3.64 2.62 23 1 1 3.05 3.40 23 -1 1 -0.20 3.04 -23 -1 -1 -1.68 2.64 -23 1 -1 1.04 3.27 -23 1 -1 4.22 2.99 -23 -1 -1 -0.18 2.93 -23 1 -1 4.59 3.71 23 -1 1 4.60 2.80 23 1 1 2.00 2.39 23 1 2 3.55 4.33 23 -1 2 10.07 4.70 -23 -1 -2 7.69 3.28 -23 1 -2 12.06 4.58 -23 1 -2 14.59 4.07 -23 -1 -2 8.64 4.24 23 -1 2 9.25 3.46 23 1 2 4.47 2.50 23 1 3 -2.55 3.86 23 -1 3 4.67 3.31 -23 -1 -3 12.81 4.60 -23 -1 -3 4.23 2.53 -23 1 -3 3.33 3.50 -23 1 -3 5.02 3.33 23 -1 3 6.79 2.75 23 1 3 6.99 3.04 23 3 -10 14.97 6.70 -23 3 10 18.90 5.79 -23 -3 10 9.60 4.45 -23 -3 10 9.39 3.48 -23 3 10 2.78 3.35 23 -3 -10 10.13 3.81 23 3 -10 15.66 4.11 23 3 -9 11.07 6.24 -23 3 9 5.96 4.02 -23 -3 9 3.26 3.03 -23 -3 9 7.34 3.91 -23 3 9 1.76 3.51 23 -3 -9 14.91 4.34 23 3 -9 12.41 3.58 23 3 -8 0.62 4.37 -23 3 8 6.40 4.32 -23 -3 8 2.32 2.58 -23 -3 8 4.13 3.75 -23 3 8 4.37 4.09 23 -3 -8 3.22 3.09 23 3 -8 4.37 2.54 23 3 -7 2.82 5.00 -23 3 7 8.89 4.21 -23 -3 7 11.76 3.85 -23 -3 7 7.40 3.86 -23 3 7 15.80 5.18 23 -3 -7 9.01 3.56 23 3 -7 10.49 3.18 23 3 -6 1.14 4.96 -23 3 6 11.40 5.23 -23 -3 6 4.15 2.80 -23 -3 6 2.46 3.17 -23 3 6 6.02 4.26 23 -3 -6 6.14 3.35 23 3 -6 3.64 2.81 23 3 -5 12.70 5.66 -23 3 5 13.34 5.18 -23 -3 5 13.42 4.18 -23 -3 5 8.03 4.07 -23 3 5 14.54 5.15 23 -3 -5 11.99 3.92 23 3 -5 12.60 3.24 23 3 -4 2.99 4.10 -23 3 4 -6.91 4.51 -23 -3 4 8.36 3.74 -23 3 4 0.85 3.14 23 -3 -4 4.43 3.28 23 3 -4 2.68 2.61 23 3 -3 -0.24 3.88 -23 3 3 2.01 3.36 -23 -3 3 11.42 3.81 -23 -3 3 11.95 4.40 -23 3 3 11.57 4.87 23 -3 -3 11.08 3.60 23 3 -3 8.24 3.10 23 3 -2 7.15 5.45 -23 3 2 11.00 4.61 -23 -3 2 0.49 2.75 -23 -3 2 2.26 3.02 -23 3 2 5.28 4.07 23 -3 -2 0.28 2.83 23 3 -2 1.89 2.09 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 70949 _shelx_res_file ; TITL shelxt_a.res in C2/c shelx.res created by SHELXL-2018/3 at 10:24:51 on 12-Feb-2019 CELL 0.71073 18.1780 9.3386 28.9009 90.000 99.440 90.000 ZERR 8.00 0.0007 0.0005 0.0018 0.000 0.005 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O SE UNIT 176 224 16 32 16 TEMP -173.15 L.S. 10 acta conf bond $h htab HTAB N1 Se1 HTAB N2 Se2 EQIV $1 -x+2, -y+1, -z+1 HTAB C2 Se2_$1 HTAB C5 O2 HTAB C9 O2 EQIV $2 -x+3/2, -y+1/2, -z+1 HTAB C10 Se1_$2 HTAB C11 O2 HTAB C16 O5 EQIV $3 -x+3/2, y+1/2, -z+1/2 HTAB C20 O2_$3 HTAB C21 O5 HTAB C22 O2 HTAB C22 O5 mpla 10 c1 c2 c3 c4 c5 c6 n1 c7 o2 o3 mpla 4 n1 c7 o2 o3 mpla 6 c1 c2 c3 c4 c5 c6 mpla 6 c12 c13 c14 c15 c16 c17 mpla 4 n2 c18 o5 o6 omit 2 0 0 WGHT 0.029500 17.386799 FVAR 0.07855 SE1 5 0.863386 0.282156 0.492188 11.00000 0.02644 0.02515 = 0.03474 0.00124 0.00028 -0.00019 SE2 5 0.863110 0.523891 0.513580 11.00000 0.03143 0.02628 = 0.04245 -0.00391 -0.00323 -0.00377 N1 3 0.749701 0.286347 0.397806 11.00000 0.01983 0.04182 = 0.03012 -0.00195 0.00444 -0.00022 H1N 2 0.746402 0.290368 0.425061 11.00000 0.03112 O2 4 0.685326 0.282045 0.323736 11.00000 0.02666 0.09355 = 0.03240 -0.00101 0.00325 -0.00362 O3 4 0.627635 0.282022 0.386850 11.00000 0.01731 0.07151 = 0.03339 -0.00410 0.00219 0.00130 N2 3 0.744554 0.612697 0.428429 11.00000 0.02345 0.03312 = 0.03181 0.00410 0.00564 0.00344 H2N 2 0.787215 0.591697 0.432824 11.00000 0.03532 O5 4 0.650910 0.714965 0.377319 11.00000 0.02643 0.07025 = 0.04537 0.01658 0.01127 0.01556 O6 4 0.766441 0.682568 0.360020 11.00000 0.02451 0.05048 = 0.02986 0.00578 0.00776 0.00346 C1 1 0.881109 0.294546 0.428817 11.00000 0.02342 0.01973 = 0.03891 -0.00034 0.00305 0.00088 C2 1 0.954650 0.297991 0.421682 11.00000 0.02081 0.03786 = 0.05342 0.00182 0.00072 -0.00450 AFIX 43 H2A 2 0.993426 0.300576 0.448064 11.00000 -1.20000 AFIX 0 C3 1 0.972760 0.297756 0.377513 11.00000 0.02513 0.05266 = 0.06040 0.00678 0.01559 0.00010 AFIX 43 H3A 2 1.023413 0.299498 0.373123 11.00000 -1.20000 AFIX 0 C4 1 0.916135 0.294950 0.339725 11.00000 0.03667 0.06221 = 0.04448 0.00286 0.01687 0.00182 AFIX 43 H4A 2 0.928125 0.295193 0.308944 11.00000 -1.20000 AFIX 0 C5 1 0.842505 0.291797 0.345327 11.00000 0.02682 0.05013 = 0.03794 -0.00623 0.00732 -0.00153 AFIX 43 H5A 2 0.804348 0.289842 0.318596 11.00000 -1.20000 AFIX 0 C6 1 0.823771 0.291467 0.390290 11.00000 0.02143 0.02768 = 0.03901 -0.00281 0.00583 -0.00078 C7 1 0.686875 0.282898 0.365266 11.00000 0.02168 0.03432 = 0.03708 -0.00095 0.00570 0.00268 C8 1 0.551656 0.272009 0.359060 11.00000 0.01762 0.05884 = 0.03367 0.00037 0.00009 -0.00027 C9 1 0.544363 0.136347 0.331241 11.00000 0.03043 0.05835 = 0.08937 -0.01379 0.00069 -0.00867 AFIX 137 H9A 2 0.561861 0.055707 0.351834 11.00000 -1.50000 H9B 2 0.574485 0.143015 0.306137 11.00000 -1.50000 H9C 2 0.491961 0.121370 0.317512 11.00000 -1.50000 AFIX 0 C10 1 0.503934 0.268005 0.396572 11.00000 0.01800 0.16485 = 0.04330 0.00171 0.00408 0.00193 AFIX 137 H10A 2 0.515967 0.182433 0.415966 11.00000 -1.50000 H10B 2 0.451279 0.265243 0.382103 11.00000 -1.50000 H10C 2 0.513294 0.353716 0.416221 11.00000 -1.50000 AFIX 0 C11 1 0.536076 0.402365 0.329017 11.00000 0.03014 0.05675 = 0.08765 0.01452 -0.00224 0.00455 AFIX 137 H11A 2 0.549311 0.488165 0.348096 11.00000 -1.50000 H11B 2 0.482952 0.405413 0.315638 11.00000 -1.50000 H11C 2 0.565753 0.398961 0.303626 11.00000 -1.50000 AFIX 0 C12 1 0.757795 0.554205 0.510476 11.00000 0.03714 0.01469 = 0.03841 -0.00432 0.00480 -0.00088 C13 1 0.728115 0.538195 0.551139 11.00000 0.05296 0.02308 = 0.03172 -0.00327 0.00643 -0.00045 AFIX 43 H13A 2 0.759977 0.513769 0.579473 11.00000 -1.20000 AFIX 0 C14 1 0.653407 0.556961 0.551311 11.00000 0.05804 0.01962 = 0.04204 -0.00157 0.02244 0.00122 AFIX 43 H14A 2 0.633408 0.545968 0.579479 11.00000 -1.20000 AFIX 0 C15 1 0.607673 0.592102 0.509890 11.00000 0.03461 0.02833 = 0.05607 -0.00402 0.02033 -0.00052 AFIX 43 H15A 2 0.555700 0.604075 0.509593 11.00000 -1.20000 AFIX 0 C16 1 0.636401 0.610168 0.468762 11.00000 0.03242 0.02087 = 0.04545 0.00098 0.01197 -0.00025 AFIX 43 H16A 2 0.604120 0.634318 0.440563 11.00000 -1.20000 AFIX 0 C17 1 0.712422 0.593055 0.468608 11.00000 0.03424 0.01653 = 0.03750 -0.00168 0.00924 -0.00071 C18 1 0.713844 0.674530 0.387305 11.00000 0.02891 0.02967 = 0.03110 -0.00159 0.00887 -0.00053 C19 1 0.747723 0.734048 0.311325 11.00000 0.02966 0.04993 = 0.02660 0.01012 0.00376 -0.00243 C20 1 0.820480 0.712851 0.293344 11.00000 0.03921 0.09246 = 0.03551 0.00773 0.01243 -0.00380 AFIX 137 H20A 2 0.835116 0.611875 0.296517 11.00000 -1.50000 H20B 2 0.859253 0.772179 0.311612 11.00000 -1.50000 H20C 2 0.814250 0.740755 0.260242 11.00000 -1.50000 AFIX 0 C21 1 0.726657 0.889875 0.310932 11.00000 0.08180 0.05081 = 0.06230 0.02145 0.02843 0.01329 AFIX 137 H21A 2 0.765875 0.943841 0.330904 11.00000 -1.50000 H21B 2 0.679515 0.900699 0.322864 11.00000 -1.50000 H21C 2 0.720857 0.926599 0.278774 11.00000 -1.50000 AFIX 0 C22 1 0.687555 0.641077 0.284240 11.00000 0.04345 0.07913 = 0.03524 0.00697 0.00088 -0.01246 AFIX 137 H22A 2 0.700412 0.540007 0.289997 11.00000 -1.50000 H22B 2 0.683372 0.661512 0.250650 11.00000 -1.50000 H22C 2 0.639848 0.661397 0.294502 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelxt_a.res in C2/c REM wR2 = 0.1071, GooF = S = 1.128, Restrained GooF = 1.128 for all data REM R1 = 0.0535 for 4483 Fo > 4sig(Fo) and 0.0761 for all 5769 data REM 285 parameters refined using 0 restraints END WGHT 0.0291 17.5255 REM Instructions for potential hydrogen bonds HTAB N1 Se1 HTAB N2 Se2 HTAB C2 Se2_$1 HTAB C5 O2 HTAB C9 O2 HTAB C11 O2 HTAB C16 O5 HTAB C20 O2_$3 HTAB C21 O5 HTAB C22 O2 HTAB C22 O5 REM Highest difference peak 0.847, deepest hole -0.671, 1-sigma level 0.102 Q1 1 0.6240 0.5078 0.4878 11.00000 0.05 0.85 Q2 1 0.8691 0.2705 0.4627 11.00000 0.05 0.62 Q3 1 0.8512 0.1653 0.4823 11.00000 0.05 0.54 Q4 1 0.8568 0.5236 0.4789 11.00000 0.05 0.51 Q5 1 0.8565 0.4012 0.5032 11.00000 0.05 0.50 Q6 1 0.8640 0.5232 0.5534 11.00000 0.05 0.46 Q7 1 0.6346 0.7494 0.4783 11.00000 0.05 0.46 Q8 1 0.6336 0.4588 0.5351 11.00000 0.05 0.44 Q9 1 0.8838 0.2745 0.5276 11.00000 0.05 0.43 Q10 1 0.5203 0.2888 0.4295 11.00000 0.05 0.42 Q11 1 0.8522 0.2752 0.5313 11.00000 0.05 0.42 Q12 1 0.6245 0.6344 0.4893 11.00000 0.05 0.40 Q13 1 0.6391 0.5925 0.5208 11.00000 0.05 0.38 Q14 1 0.7484 0.5195 0.5689 11.00000 0.05 0.37 Q15 1 0.5153 0.5656 0.5464 11.00000 0.05 0.35 Q16 1 0.6251 0.5669 0.6182 11.00000 0.05 0.35 Q17 1 0.9103 0.4155 0.5286 11.00000 0.05 0.34 Q18 1 0.5992 0.2937 0.3706 11.00000 0.05 0.34 Q19 1 0.8958 0.1784 0.5009 11.00000 0.05 0.34 Q20 1 0.8872 0.5882 0.4892 11.00000 0.05 0.34 ; _shelx_res_checksum 94375 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 Se Se1 0.86339(2) 0.28216(4) 0.49219(2) 0.02931(11) Uani d 1 Se Se2 0.86311(2) 0.52389(4) 0.51358(2) 0.03443(12) Uani d 1 N N1 0.74970(17) 0.2863(4) 0.39781(13) 0.0306(7) Uani d 1 H H1N 0.746(2) 0.290(4) 0.4251(15) 0.031(12) Uiso d 1 O O2 0.68533(16) 0.2820(4) 0.32374(11) 0.0510(9) Uani d 1 O O3 0.62763(14) 0.2820(4) 0.38685(10) 0.0410(7) Uani d 1 N N2 0.74455(19) 0.6127(4) 0.42843(12) 0.0293(7) Uani d 1 H H2N 0.787(2) 0.592(5) 0.4328(15) 0.035(13) Uiso d 1 O O5 0.65091(15) 0.7150(4) 0.37732(11) 0.0467(8) Uani d 1 O O6 0.76644(14) 0.6826(3) 0.36002(9) 0.0346(7) Uani d 1 C C1 0.8811(2) 0.2945(4) 0.42882(14) 0.0276(8) Uani d 1 C C2 0.9546(2) 0.2980(5) 0.42168(16) 0.0380(10) Uani d 1 H H2A 0.993426 0.300576 0.448064 0.046 Uiso calc 1 C C3 0.9728(2) 0.2978(5) 0.37751(17) 0.0451(11) Uani d 1 H H3A 1.023413 0.299498 0.373123 0.054 Uiso calc 1 C C4 0.9161(2) 0.2950(5) 0.33972(17) 0.0466(11) Uani d 1 H H4A 0.928125 0.295193 0.308944 0.056 Uiso calc 1 C C5 0.8425(2) 0.2918(5) 0.34533(15) 0.0381(10) Uani d 1 H H5A 0.804348 0.289842 0.318596 0.046 Uiso calc 1 C C6 0.8238(2) 0.2915(4) 0.39029(14) 0.0293(8) Uani d 1 C C7 0.6869(2) 0.2829(4) 0.36527(15) 0.0309(9) Uani d 1 C C8 0.5517(2) 0.2720(5) 0.35906(14) 0.0372(10) Uani d 1 C C9 0.5444(3) 0.1363(6) 0.3312(2) 0.0604(15) Uani d 1 H H9A 0.561861 0.055707 0.351834 0.091 Uiso calc 1 H H9B 0.574485 0.143015 0.306137 0.091 Uiso calc 1 H H9C 0.491961 0.121370 0.317512 0.091 Uiso calc 1 C C10 0.5039(2) 0.2680(8) 0.39657(18) 0.075(2) Uani d 1 H H10A 0.515967 0.182433 0.415966 0.113 Uiso calc 1 H H10B 0.451279 0.265243 0.382103 0.113 Uiso calc 1 H H10C 0.513294 0.353716 0.416221 0.113 Uiso calc 1 C C11 0.5361(3) 0.4024(6) 0.3290(2) 0.0595(15) Uani d 1 H H11A 0.549311 0.488165 0.348096 0.089 Uiso calc 1 H H11B 0.482952 0.405413 0.315638 0.089 Uiso calc 1 H H11C 0.565753 0.398961 0.303626 0.089 Uiso calc 1 C C12 0.7578(2) 0.5542(4) 0.51048(14) 0.0302(9) Uani d 1 C C13 0.7281(3) 0.5382(4) 0.55114(14) 0.0360(10) Uani d 1 H H13A 0.759977 0.513769 0.579473 0.043 Uiso calc 1 C C14 0.6534(3) 0.5570(4) 0.55131(15) 0.0383(10) Uani d 1 H H14A 0.633408 0.545968 0.579479 0.046 Uiso calc 1 C C15 0.6077(2) 0.5921(4) 0.50989(16) 0.0382(10) Uani d 1 H H15A 0.555700 0.604075 0.509593 0.046 Uiso calc 1 C C16 0.6364(2) 0.6102(4) 0.46876(15) 0.0323(9) Uani d 1 H H16A 0.604120 0.634318 0.440563 0.039 Uiso calc 1 C C17 0.7124(2) 0.5931(4) 0.46861(14) 0.0290(9) Uani d 1 C C18 0.7138(2) 0.6745(4) 0.38731(14) 0.0295(8) Uani d 1 C C19 0.7477(2) 0.7340(5) 0.31132(14) 0.0355(10) Uani d 1 C C20 0.8205(3) 0.7129(6) 0.29334(16) 0.0550(14) Uani d 1 H H20A 0.835116 0.611875 0.296517 0.083 Uiso calc 1 H H20B 0.859253 0.772179 0.311612 0.083 Uiso calc 1 H H20C 0.814250 0.740755 0.260242 0.083 Uiso calc 1 C C21 0.7267(3) 0.8899(5) 0.31093(19) 0.0631(15) Uani d 1 H H21A 0.765875 0.943841 0.330904 0.095 Uiso calc 1 H H21B 0.679515 0.900699 0.322864 0.095 Uiso calc 1 H H21C 0.720857 0.926599 0.278774 0.095 Uiso calc 1 C C22 0.6876(3) 0.6411(6) 0.28424(16) 0.0532(13) Uani d 1 H H22A 0.700412 0.540007 0.289997 0.080 Uiso calc 1 H H22B 0.683372 0.661512 0.250650 0.080 Uiso calc 1 H H22C 0.639848 0.661397 0.294502 0.080 Uiso calc 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 0.02644(19) 0.0251(2) 0.0347(2) -0.00019(17) 0.00028(16) 0.00124(16) Se2 0.0314(2) 0.0263(2) 0.0424(3) -0.00377(18) -0.00323(17) -0.00391(18) N1 0.0198(15) 0.042(2) 0.030(2) -0.0002(15) 0.0044(14) -0.0020(16) O2 0.0267(15) 0.094(3) 0.0324(18) -0.0036(17) 0.0032(13) -0.0010(17) O3 0.0173(13) 0.072(2) 0.0334(16) 0.0013(14) 0.0022(11) -0.0041(15) N2 0.0235(17) 0.0331(19) 0.0318(19) 0.0034(15) 0.0056(15) 0.0041(14) O5 0.0264(15) 0.070(2) 0.0454(18) 0.0156(15) 0.0113(13) 0.0166(16) O6 0.0245(14) 0.0505(18) 0.0299(15) 0.0035(13) 0.0078(11) 0.0058(13) C1 0.0234(18) 0.0197(18) 0.039(2) 0.0009(16) 0.0031(16) -0.0003(16) C2 0.0208(19) 0.038(2) 0.053(3) -0.0045(18) 0.0007(18) 0.002(2) C3 0.025(2) 0.053(3) 0.060(3) 0.000(2) 0.016(2) 0.007(2) C4 0.037(2) 0.062(3) 0.044(3) 0.002(2) 0.017(2) 0.003(2) C5 0.027(2) 0.050(3) 0.038(2) -0.002(2) 0.0073(18) -0.006(2) C6 0.0214(18) 0.028(2) 0.039(2) -0.0008(16) 0.0058(16) -0.0028(17) C7 0.0217(18) 0.034(2) 0.037(2) 0.0027(17) 0.0057(16) -0.0009(18) C8 0.0176(18) 0.059(3) 0.034(2) -0.0003(19) 0.0001(16) 0.000(2) C9 0.030(2) 0.058(3) 0.089(4) -0.009(2) 0.001(3) -0.014(3) C10 0.018(2) 0.165(7) 0.043(3) 0.002(3) 0.004(2) 0.002(3) C11 0.030(2) 0.057(3) 0.088(4) 0.005(2) -0.002(3) 0.015(3) C12 0.037(2) 0.0147(18) 0.038(2) -0.0009(16) 0.0048(18) -0.0043(16) C13 0.053(3) 0.023(2) 0.032(2) 0.000(2) 0.006(2) -0.0033(16) C14 0.058(3) 0.0196(19) 0.042(3) 0.0012(19) 0.022(2) -0.0016(17) C15 0.035(2) 0.028(2) 0.056(3) -0.0005(18) 0.020(2) -0.0040(19) C16 0.032(2) 0.0209(19) 0.045(2) -0.0003(17) 0.0120(19) 0.0010(17) C17 0.034(2) 0.0165(17) 0.037(2) -0.0007(16) 0.0092(18) -0.0017(15) C18 0.029(2) 0.030(2) 0.031(2) -0.0005(17) 0.0089(17) -0.0016(16) C19 0.030(2) 0.050(3) 0.027(2) -0.0024(19) 0.0038(17) 0.0101(19) C20 0.039(3) 0.092(4) 0.036(3) -0.004(3) 0.012(2) 0.008(3) C21 0.082(4) 0.051(3) 0.062(3) 0.013(3) 0.028(3) 0.021(3) C22 0.043(3) 0.079(4) 0.035(3) -0.012(3) 0.001(2) 0.007(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 C1 Se1 Se2 101.68(11) C12 Se2 Se1 100.07(11) C7 N1 C6 128.0(4) C7 N1 H1N 120(3) C6 N1 H1N 112(3) C7 O3 C8 120.0(3) C18 N2 C17 128.1(3) C18 N2 H2N 120(3) C17 N2 H2N 112(3) C18 O6 C19 120.4(3) C2 C1 C6 119.6(4) C2 C1 Se1 117.5(3) C6 C1 Se1 122.8(3) C3 C2 C1 121.6(4) C3 C2 H2A 119.2 C1 C2 H2A 119.2 C2 C3 C4 118.6(4) C2 C3 H3A 120.7 C4 C3 H3A 120.7 C3 C4 C5 121.6(4) C3 C4 H4A 119.2 C5 C4 H4A 119.2 C4 C5 C6 120.0(4) C4 C5 H5A 120.0 C6 C5 H5A 120.0 C1 C6 C5 118.6(3) C1 C6 N1 119.3(4) C5 C6 N1 122.2(4) O2 C7 O3 125.7(4) O2 C7 N1 125.1(4) O3 C7 N1 109.2(3) O3 C8 C9 109.7(4) O3 C8 C11 109.5(4) C9 C8 C11 112.7(4) O3 C8 C10 102.0(3) C9 C8 C10 111.0(5) C11 C8 C10 111.4(4) C8 C9 H9A 109.5 C8 C9 H9B 109.5 H9A C9 H9B 109.5 C8 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C8 C10 H10A 109.5 C8 C10 H10B 109.5 H10A C10 H10B 109.5 C8 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C8 C11 H11A 109.5 C8 C11 H11B 109.5 H11A C11 H11B 109.5 C8 C11 H11C 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 C13 C12 C17 120.6(4) C13 C12 Se2 118.0(3) C17 C12 Se2 121.4(3) C14 C13 C12 121.0(4) C14 C13 H13A 119.5 C12 C13 H13A 119.5 C13 C14 C15 118.9(4) C13 C14 H14A 120.5 C15 C14 H14A 120.5 C14 C15 C16 121.0(4) C14 C15 H15A 119.5 C16 C15 H15A 119.5 C15 C16 C17 120.2(4) C15 C16 H16A 119.9 C17 C16 H16A 119.9 C16 C17 N2 122.6(4) C16 C17 C12 118.2(4) N2 C17 C12 119.2(4) O5 C18 O6 126.1(4) O5 C18 N2 125.9(4) O6 C18 N2 108.0(3) O6 C19 C21 110.0(4) O6 C19 C22 110.0(3) C21 C19 C22 113.0(4) O6 C19 C20 102.0(3) C21 C19 C20 111.1(4) C22 C19 C20 110.3(4) C19 C20 H20A 109.5 C19 C20 H20B 109.5 H20A C20 H20B 109.5 C19 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C19 C21 H21A 109.5 C19 C21 H21B 109.5 H21A C21 H21B 109.5 C19 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C19 C22 H22A 109.5 C19 C22 H22B 109.5 H22A C22 H22B 109.5 C19 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Se1 C1 1.914(4) Se1 Se2 2.3408(6) Se2 C12 1.923(4) N1 C7 1.356(5) N1 C6 1.399(5) N1 H1N 0.80(4) O2 C7 1.196(5) O3 C7 1.330(5) O3 C8 1.482(4) N2 C18 1.356(5) N2 C17 1.395(5) N2 H2N 0.79(4) O5 C18 1.194(5) O6 C18 1.338(4) O6 C19 1.473(5) C1 C2 1.386(5) C1 C6 1.395(5) C2 C3 1.370(6) C2 H2A 0.9500 C3 C4 1.373(6) C3 H3A 0.9500 C4 C5 1.375(6) C4 H4A 0.9500 C5 C6 1.396(6) C5 H5A 0.9500 C8 C9 1.495(7) C8 C11 1.495(6) C8 C10 1.496(6) C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C11 H11A 0.9800 C11 H11B 0.9800 C11 H11C 0.9800 C12 C13 1.379(6) C12 C17 1.396(6) C13 C14 1.370(6) C13 H13A 0.9500 C14 C15 1.380(6) C14 H14A 0.9500 C15 C16 1.385(6) C15 H15A 0.9500 C16 C17 1.392(5) C16 H16A 0.9500 C19 C21 1.504(6) C19 C22 1.511(6) C19 C20 1.511(6) C20 H20A 0.9800 C20 H20B 0.9800 C20 H20C 0.9800 C21 H21A 0.9800 C21 H21B 0.9800 C21 H21C 0.9800 C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 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 H1N Se1 . 0.80(4) 2.63(4) 3.141(3) 123(4) yes N2 H2N Se2 . 0.79(4) 2.59(4) 3.106(3) 125(4) yes C2 H2A Se2 5_766 0.95 3.13 3.900(4) 139.8 yes C5 H5A O2 . 0.95 2.19 2.824(5) 122.8 yes C9 H9B O2 . 0.98 2.38 2.941(6) 115.6 yes C10 H10A Se1 7_656 0.98 3.17 3.719(5) 116.9 yes C11 H11C O2 . 0.98 2.42 2.964(6) 114.7 yes C16 H16A O5 . 0.95 2.27 2.871(5) 120.6 yes C20 H20C O2 4_655 0.98 2.46 3.429(6) 170.7 yes C21 H21B O5 . 0.98 2.45 3.019(6) 116.2 yes C22 H22A O2 . 0.98 2.63 3.544(7) 155.3 yes C22 H22C O5 . 0.98 2.42 2.957(6) 113.9 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 C6 C1 C2 C3 -0.3(6) Se1 C1 C2 C3 175.9(3) C1 C2 C3 C4 0.4(7) C2 C3 C4 C5 -0.3(8) C3 C4 C5 C6 0.0(7) C2 C1 C6 C5 0.1(6) Se1 C1 C6 C5 -175.9(3) C2 C1 C6 N1 179.3(4) Se1 C1 C6 N1 3.3(5) C4 C5 C6 C1 0.1(6) C4 C5 C6 N1 -179.1(4) C7 N1 C6 C1 179.9(4) C7 N1 C6 C5 -0.9(7) C8 O3 C7 O2 3.3(7) C8 O3 C7 N1 -177.3(4) C6 N1 C7 O2 0.9(7) C6 N1 C7 O3 -178.5(4) C7 O3 C8 C9 59.9(5) C7 O3 C8 C11 -64.3(5) C7 O3 C8 C10 177.6(4) C17 C12 C13 C14 1.4(6) Se2 C12 C13 C14 -179.4(3) C12 C13 C14 C15 0.2(6) C13 C14 C15 C16 -0.8(6) C14 C15 C16 C17 0.0(6) C15 C16 C17 N2 -178.7(4) C15 C16 C17 C12 1.5(5) C18 N2 C17 C16 13.4(6) C18 N2 C17 C12 -166.9(4) C13 C12 C17 C16 -2.2(5) Se2 C12 C17 C16 178.6(3) C13 C12 C17 N2 178.0(3) Se2 C12 C17 N2 -1.2(5) C19 O6 C18 O5 -5.4(6) C19 O6 C18 N2 174.8(3) C17 N2 C18 O5 -5.4(7) C17 N2 C18 O6 174.4(4) C18 O6 C19 C21 66.8(5) C18 O6 C19 C22 -58.3(5) C18 O6 C19 C20 -175.3(4) _cod_database_fobs_code 2021522