#------------------------------------------------------------------------------ #$Date: 2020-01-29 08:22:09 +0200 (Wed, 29 Jan 2020) $ #$Revision: 247339 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557176.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_1557176 loop_ _publ_author_name 'Morris, LaQuze L.' 'Alvarado, Clarisa A.' 'Goncalves, Julia M.' 'Singh, Ravi P.' 'Lovely, Carl J.' 'Yousufuddin, Muhammed' _publ_section_title ; [4-(4-Methoxyphenyl)-8-oxo-3-(phenylselanyl)spiro[4.5]deca-3,6,9-trien-2-yl]methylcyanamide ; _journal_coeditor_code BV4028 _journal_issue 1 _journal_name_full IUCrData _journal_page_first x200078 _journal_paper_doi 10.1107/S2414314620000784 _journal_volume 5 _journal_year 2020 _chemical_formula_iupac 'C25 H22 N2 O2 Se' _chemical_formula_moiety 'C25 H22 N2 O2 Se' _chemical_formula_sum 'C25 H22 N2 O2 Se' _chemical_formula_weight 461.40 _chemical_name_systematic '[4-(4-Methoxyphenyl)-8-oxo-3-(phenylselanyl)spiro[4.5]deca-3,6,9-trien-2-yl]methylcyanamide' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 103.356(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.209(7) _cell_length_b 6.343(3) _cell_length_c 27.080(14) _cell_measurement_reflns_used 3960 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 22.69 _cell_measurement_theta_min 2.46 _cell_volume 2207.5(19) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2008) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_av_unetI/netI 0.0450 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 22486 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.323 _diffrn_reflns_theta_min 2.456 _exptl_absorpt_coefficient_mu 1.724 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_correction_T_min 0.466 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.388 _exptl_crystal_description needle _exptl_crystal_F_000 944 _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.336 _refine_diff_density_min -0.377 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 322 _refine_ls_number_reflns 5498 _refine_ls_number_restraints 222 _refine_ls_restrained_S_all 1.017 _refine_ls_R_factor_all 0.0797 _refine_ls_R_factor_gt 0.0412 _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^)+(0.0440P)^2^+0.3647P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0937 _refine_ls_wR_factor_ref 0.1076 _reflns_number_gt 3448 _reflns_number_total 5498 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bv4028sup1.cif _cod_data_source_block I _cod_original_cell_volume 2207.4(19) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557176 _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_estimated_absorpt_t_min 0.378 _shelx_estimated_absorpt_t_max 0.846 _shelx_hkl_file ; 2 0 0 893.31 31.50 -2 0 0 998.70 31.40 -3 0 0 18.20 1.20 3 0 0 20.40 1.30 3 0 0 19.70 1.10 -4 0 0 3091.09 101.89 4 0 0 3090.59 102.19 4 0 0 3118.79 101.59 5 0 0 13.40 1.60 -5 0 0 18.20 1.70 5 0 0 18.60 1.10 6 0 0 39.20 2.80 6 0 0 39.80 1.90 -6 0 0 39.70 2.40 -7 0 0 553.64 19.40 7 0 0 542.75 19.90 7 0 0 544.55 18.40 8 0 0 707.33 23.50 8 0 0 679.43 25.20 -8 0 0 703.93 24.70 -9 0 0 20.70 2.50 9 0 0 17.70 1.40 9 0 0 18.80 2.90 -10 0 0 6.40 1.80 10 0 0 7.20 2.60 11 0 0 211.78 10.20 -11 0 0 178.98 8.80 12 0 0 78.79 6.70 -12 0 0 83.59 5.50 -13 0 0 13.20 3.20 13 0 0 10.70 3.30 14 0 0 64.29 6.80 -14 0 0 57.99 5.80 -15 0 0 75.79 6.70 15 0 0 63.09 7.20 -16 0 0 8.90 3.80 16 0 0 17.70 5.30 -17 0 0 4.70 3.80 17 0 0 4.40 4.80 0 -1 0 -1.30 0.30 0 -1 0 -1.30 0.30 0 1 0 -1.10 0.20 0 1 0 -1.20 0.20 1 -1 0 209.18 7.50 -1 -1 0 205.18 7.40 1 -1 0 204.38 7.40 1 -1 0 209.78 7.40 -1 -1 0 218.28 7.50 1 1 0 222.08 7.30 -2 -1 0 102.59 4.00 2 -1 0 101.59 4.10 2 -1 0 99.49 3.90 2 -1 0 101.29 3.90 2 1 0 104.39 3.90 2 1 0 99.49 3.80 -3 -1 0 2904.11 94.19 3 -1 0 2846.42 93.79 3 -1 0 2869.41 94.39 3 -1 0 2819.02 94.19 3 1 0 2901.21 93.79 3 1 0 2874.91 93.99 -3 1 0 2820.12 93.99 -4 -1 0 282.07 10.50 4 -1 0 286.37 10.80 4 -1 0 296.77 10.10 4 1 0 291.57 10.40 -4 1 0 296.07 10.40 4 1 0 282.17 10.00 -5 -1 0 123.69 5.10 5 -1 0 118.79 4.50 5 -1 0 117.69 5.40 5 1 0 121.99 5.10 -5 1 0 115.69 4.90 5 1 0 116.29 4.60 -6 -1 0 160.58 6.80 6 -1 0 167.78 6.20 6 -1 0 155.28 7.20 -6 1 0 173.78 6.80 6 1 0 166.98 6.20 6 1 0 171.68 6.90 7 -1 0 187.28 6.80 -7 -1 0 172.78 7.60 7 -1 0 191.28 8.30 7 1 0 181.98 7.90 -7 1 0 180.28 7.50 7 1 0 190.18 7.20 8 -1 0 22.50 3.00 8 -1 0 21.70 1.60 -8 -1 0 20.90 2.50 8 1 0 22.00 2.30 8 1 0 19.30 2.50 -8 1 0 20.90 2.40 9 -1 0 10.60 2.50 -9 -1 0 15.00 2.30 9 -1 0 16.30 1.50 9 1 0 13.30 2.00 9 1 0 14.90 2.40 -9 1 0 12.20 2.10 -10 -1 0 -0.50 1.40 10 -1 0 1.60 2.10 -10 1 0 0.20 1.40 10 1 0 0.60 1.70 11 -1 0 11.00 3.20 -11 -1 0 7.30 2.30 -11 1 0 4.40 1.90 11 1 0 4.50 2.40 -12 -1 0 18.60 3.30 12 -1 0 19.00 4.00 12 1 0 18.60 3.90 -12 1 0 13.70 2.80 13 -1 0 12.40 3.60 -13 -1 0 9.00 2.80 13 1 0 6.60 3.20 -13 1 0 9.30 3.00 -14 -1 0 -0.90 2.80 14 -1 0 -5.90 2.60 14 1 0 -2.20 2.90 -14 1 0 0.60 2.30 15 -1 0 -3.80 3.20 -15 -1 0 2.10 3.00 -15 1 0 0.50 2.50 15 1 0 -1.20 3.40 -16 -1 0 2.50 3.30 16 -1 0 3.40 3.90 16 1 0 2.80 4.10 -16 1 0 3.50 3.40 -17 -1 0 2.90 3.30 -17 1 0 -1.50 3.00 0 -2 0 972.20 32.70 0 -2 0 969.90 32.80 0 2 0 978.30 32.10 1 -2 0 1954.50 64.99 1 -2 0 2001.50 65.19 -1 -2 0 2037.80 65.19 -1 -2 0 1928.01 65.19 1 -2 0 1938.81 64.99 1 2 0 1936.51 64.49 -2 -2 0 256.27 9.30 2 -2 0 248.48 9.20 2 -2 0 239.78 9.00 -2 -2 0 259.77 9.30 2 -2 0 240.38 9.20 2 2 0 247.18 8.80 3 -2 0 999.30 33.80 3 -2 0 1009.60 34.20 -3 -2 0 1005.40 34.10 3 -2 0 992.90 33.80 -3 -2 0 1005.20 33.80 3 2 0 1006.00 33.60 4 -2 0 242.58 9.20 4 -2 0 248.68 9.90 4 -2 0 250.57 9.50 -4 -2 0 245.18 9.60 4 2 0 260.27 9.30 4 2 0 249.48 9.10 5 -2 0 60.49 3.10 5 -2 0 62.19 3.80 -5 -2 0 54.49 3.40 5 -2 0 62.19 3.40 5 2 0 64.19 3.30 -5 2 0 63.19 3.30 5 2 0 63.79 3.00 -6 -2 0 8.30 1.70 6 -2 0 4.40 1.10 6 -2 0 5.70 1.80 -6 2 0 6.70 1.40 6 2 0 4.70 1.30 6 2 0 5.10 1.10 -7 -2 0 162.28 7.40 7 -2 0 169.38 6.60 7 -2 0 153.88 7.80 7 2 0 165.18 7.10 -7 2 0 160.28 6.90 7 2 0 161.98 6.50 8 -2 0 130.59 7.20 8 -2 0 136.69 5.80 -8 -2 0 134.09 6.70 8 2 0 140.29 5.80 8 2 0 137.89 6.60 -8 2 0 143.79 6.40 -9 -2 0 37.50 3.70 9 -2 0 37.10 2.60 9 -2 0 39.50 4.60 -9 2 0 38.40 3.50 9 2 0 35.10 3.60 9 2 0 44.50 2.80 -10 -2 0 26.20 3.40 10 -2 0 26.70 4.10 -10 2 0 27.80 3.10 10 2 0 30.60 3.70 11 -2 0 128.79 8.30 -11 -2 0 132.79 7.50 -11 2 0 130.79 6.80 11 2 0 129.29 7.50 -12 -2 0 50.89 5.20 12 -2 0 45.80 5.70 -12 2 0 59.89 5.00 12 2 0 43.70 5.00 13 -2 0 2.10 3.00 -13 -2 0 -0.30 2.30 -13 2 0 2.70 2.40 13 2 0 -2.10 2.70 14 -2 0 18.80 4.80 -14 -2 0 18.50 4.10 -14 2 0 11.10 3.20 14 2 0 11.40 3.90 -15 -2 0 13.00 4.00 15 -2 0 11.10 4.70 -15 2 0 11.70 3.50 15 2 0 12.30 4.20 -16 -2 0 1.60 3.50 16 -2 0 3.70 4.50 -16 2 0 2.10 3.40 16 2 0 3.20 4.10 0 -3 0 0.20 0.90 0 -3 0 0.40 0.80 0 3 0 0.00 0.50 -1 -3 0 -0.30 0.80 1 -3 0 -0.80 0.90 -1 -3 0 0.00 0.80 1 -3 0 0.50 0.80 1 3 0 -0.10 0.50 -1 3 0 0.40 0.50 -1 3 0 1.50 0.60 2 -3 0 46.10 3.00 2 -3 0 50.59 2.80 -2 -3 0 48.10 3.10 2 -3 0 52.19 3.10 -2 -3 0 51.49 3.20 2 3 0 47.90 2.40 3 -3 0 187.38 7.80 3 -3 0 189.18 7.60 -3 -3 0 189.38 8.00 3 -3 0 205.28 8.10 -3 -3 0 191.38 7.90 3 3 0 182.58 7.30 4 -3 0 2.50 1.40 -4 -3 0 3.00 1.40 4 -3 0 2.40 1.20 4 -3 0 0.40 0.90 4 3 0 3.20 1.10 4 3 0 4.70 1.20 5 -3 0 144.99 7.20 5 -3 0 151.48 6.70 -5 -3 0 159.98 7.10 5 -3 0 148.79 6.60 5 3 0 152.38 6.40 5 3 0 149.39 6.40 6 -3 0 8.20 2.20 -6 -3 0 8.90 1.90 6 -3 0 5.80 1.50 6 -3 0 7.60 1.80 6 3 0 4.60 1.50 6 3 0 4.30 1.40 7 -3 0 60.79 5.20 -7 -3 0 40.90 4.00 7 -3 0 49.30 3.20 -7 3 0 42.80 3.10 7 3 0 48.60 3.30 7 3 0 44.40 3.00 8 -3 0 2.30 1.40 8 -3 0 0.40 1.90 -8 -3 0 -1.00 1.50 8 3 0 1.10 1.30 -8 3 0 1.50 1.50 8 3 0 1.40 1.60 9 -3 0 26.60 3.90 9 -3 0 27.10 2.70 -9 -3 0 21.50 3.30 9 3 0 26.60 2.70 9 3 0 24.10 3.10 -9 3 0 26.60 3.00 -10 -3 0 16.90 3.20 10 -3 0 14.20 3.30 10 3 0 12.20 2.80 -10 3 0 17.60 2.80 11 -3 0 17.20 4.10 -11 -3 0 21.10 3.60 -11 3 0 25.10 3.30 11 3 0 30.10 3.90 -12 -3 0 6.00 2.90 12 -3 0 6.90 3.50 12 3 0 0.50 2.50 -12 3 0 2.20 2.30 -13 -3 0 9.00 3.40 13 -3 0 3.70 3.90 13 3 0 7.40 3.30 -13 3 0 4.00 2.60 14 -3 0 5.80 4.50 -14 -3 0 -1.90 2.70 -14 3 0 0.40 2.60 14 3 0 0.10 3.30 15 -3 0 3.50 4.30 -15 -3 0 0.00 3.20 -15 3 0 7.00 3.30 15 3 0 2.40 4.00 -16 -3 0 -0.20 3.60 -16 3 0 1.80 3.20 0 -4 0 18.40 2.30 0 -4 0 15.60 2.40 0 4 0 16.90 1.50 -1 -4 0 141.49 6.50 -1 -4 0 132.89 6.50 1 -4 0 135.39 6.60 1 -4 0 131.29 6.20 -1 4 0 138.89 5.40 1 4 0 132.29 5.30 -2 -4 0 -0.80 1.30 2 -4 0 0.00 1.30 -2 -4 0 -1.10 1.10 2 -4 0 0.50 1.20 2 4 0 -1.10 0.80 -2 4 0 -0.40 0.70 -2 4 0 -1.30 0.60 -3 -4 0 81.49 4.70 -3 -4 0 75.99 4.60 3 -4 0 82.29 4.40 3 -4 0 84.69 4.70 3 -4 0 76.19 4.60 -3 4 0 81.79 3.70 3 4 0 79.29 3.90 -3 4 0 79.59 3.80 4 -4 0 3.80 1.70 4 -4 0 5.10 1.60 -4 -4 0 6.40 1.90 4 -4 0 7.30 1.90 -4 -4 0 4.30 1.70 4 4 0 7.70 1.50 4 4 0 3.20 1.60 5 -4 0 1.40 1.60 5 -4 0 2.40 1.50 -5 -4 0 4.20 1.70 5 -4 0 1.10 1.40 5 4 0 3.90 1.30 5 4 0 2.50 1.50 6 -4 0 57.49 4.00 -6 -4 0 60.29 4.90 6 -4 0 58.99 4.00 6 -4 0 59.49 5.30 6 4 0 49.00 3.70 6 4 0 55.69 3.60 7 -4 0 42.60 3.90 7 -4 0 30.30 3.30 7 -4 0 28.50 3.90 -7 -4 0 40.30 4.30 7 4 0 39.40 3.50 7 4 0 37.60 3.30 8 -4 0 55.59 4.00 -8 -4 0 51.19 4.80 8 -4 0 58.39 5.80 8 4 0 60.79 4.00 -8 4 0 49.99 3.80 8 4 0 53.59 4.20 -9 -4 0 55.79 5.50 9 -4 0 78.49 6.90 9 -4 0 71.39 4.60 9 4 0 66.79 4.70 -9 4 0 67.09 4.50 9 4 0 65.79 4.30 10 -4 0 1.10 3.10 -10 -4 0 0.70 2.30 -10 4 0 1.40 2.00 10 4 0 6.80 2.50 11 -4 0 13.70 4.20 -11 -4 0 18.30 3.70 -11 4 0 13.50 2.90 12 -4 0 20.20 4.80 -12 -4 0 10.70 3.70 -12 4 0 14.20 3.10 13 -4 0 2.60 4.20 -13 -4 0 0.10 2.90 -13 4 0 1.00 2.40 -14 -4 0 0.20 3.60 14 -4 0 1.20 3.90 15 -4 0 8.90 5.10 -15 -4 0 1.00 3.80 0 -5 0 0.30 1.60 0 -5 0 1.10 1.70 0 5 0 -0.80 0.90 -1 -5 0 27.00 3.20 1 -5 0 20.10 3.20 1 -5 0 19.60 2.80 -1 -5 0 25.30 3.20 -1 5 0 23.90 2.10 1 5 0 22.60 2.10 -2 -5 0 21.50 2.90 -2 -5 0 20.70 3.20 2 -5 0 19.90 3.10 2 -5 0 18.00 2.60 -2 5 0 21.80 2.10 2 5 0 26.70 2.30 -3 -5 0 62.79 4.80 3 -5 0 65.39 4.30 -3 -5 0 58.89 4.40 3 -5 0 55.89 4.40 -3 5 0 61.49 3.40 -3 5 0 61.49 3.30 4 -5 0 15.20 2.90 -4 -5 0 4.10 2.10 4 -5 0 8.00 2.10 -4 5 0 10.40 1.80 4 5 0 11.70 2.50 -4 5 0 13.40 1.70 5 -5 0 12.60 2.30 -5 -5 0 12.20 2.80 5 -5 0 14.90 3.00 5 -5 0 15.10 2.80 -5 5 0 14.00 2.10 5 5 0 11.90 2.40 6 -5 0 4.90 2.30 6 -5 0 11.20 2.40 -6 -5 0 11.20 2.80 6 -5 0 8.60 2.80 6 5 0 9.60 2.50 7 -5 0 45.40 4.50 7 -5 0 35.50 4.00 7 -5 0 46.50 5.20 -7 -5 0 48.20 5.00 7 5 0 51.49 4.40 -8 -5 0 3.80 2.80 8 -5 0 3.30 2.90 8 -5 0 5.70 2.40 8 -5 0 5.40 2.50 8 5 0 3.90 2.10 9 -5 0 7.20 3.30 -9 -5 0 -1.40 2.20 9 -5 0 3.00 2.30 9 5 0 -2.30 1.90 -9 5 0 1.70 2.10 10 -5 0 8.60 3.60 -10 -5 0 8.40 3.50 -10 5 0 5.90 2.40 10 5 0 4.10 2.20 11 -5 0 9.70 4.20 -11 -5 0 14.70 3.80 12 -5 0 -0.30 3.70 -12 -5 0 -5.90 2.50 -13 -5 0 5.40 3.70 13 -5 0 1.50 3.80 0 -6 0 73.89 5.40 0 -6 0 58.79 5.10 -1 -6 0 19.90 3.40 1 -6 0 23.50 3.40 -1 -6 0 22.90 3.40 1 -6 0 19.30 3.30 2 -6 0 3.10 2.10 -2 -6 0 -0.90 2.00 2 -6 0 3.20 2.10 -2 -6 0 2.90 2.20 3 -6 0 47.90 4.40 3 -6 0 42.70 4.90 -3 -6 0 50.29 5.00 -3 -6 0 50.59 5.00 -3 6 0 45.30 3.30 4 -6 0 21.20 3.50 4 -6 0 19.80 3.10 -4 -6 0 18.10 3.50 4 6 0 24.70 3.60 -4 6 0 23.60 2.60 -4 6 0 21.70 2.40 -5 -6 0 9.50 2.90 5 -6 0 1.90 2.80 5 -6 0 6.80 2.90 5 6 0 4.70 2.60 -5 6 0 6.30 1.90 -5 6 0 5.40 1.70 6 -6 0 0.10 2.40 -6 -6 0 -1.50 2.30 -6 6 0 -0.50 1.60 6 6 0 2.20 2.20 -6 6 0 1.80 1.70 7 -6 0 5.10 2.90 -7 -6 0 6.30 2.90 7 6 0 3.20 2.40 -7 6 0 7.50 2.10 -7 6 0 11.00 2.40 8 -6 0 7.50 3.40 8 -6 0 7.50 2.90 -8 -6 0 11.20 3.50 8 6 0 3.40 2.50 9 -6 0 3.30 3.50 -9 -6 0 0.30 2.80 9 -6 0 -4.10 2.20 9 6 0 2.90 2.60 10 -6 0 2.70 3.60 -10 -6 0 -4.00 2.70 10 6 0 1.00 2.80 11 -6 0 12.00 4.60 -11 -6 0 17.00 4.40 -12 -6 0 4.00 4.10 0 -7 0 0.10 2.80 0 -7 0 2.50 2.40 1 -7 0 2.10 2.90 1 -7 0 3.60 2.50 -1 -7 0 -0.70 1.90 -1 -7 0 2.90 3.00 -2 -7 0 2.20 2.60 2 -7 0 -3.10 2.10 -2 -7 0 0.80 2.30 3 -7 0 -0.80 2.80 -3 -7 0 -2.50 2.20 3 7 0 -2.90 2.30 4 -7 0 11.30 3.60 -4 -7 0 7.00 3.10 4 7 0 8.90 3.30 -5 -7 0 3.50 2.80 5 -7 0 5.60 3.30 5 7 0 6.40 3.00 6 -7 0 1.90 3.00 -6 -7 0 1.20 2.50 6 7 0 2.20 2.80 -7 -7 0 -0.20 2.70 7 -7 0 0.00 3.00 7 7 0 1.70 3.10 8 -7 0 7.40 3.70 -8 -7 0 7.50 3.90 8 7 0 5.70 3.20 -9 -7 0 7.20 3.90 -9 7 0 2.80 2.30 9 7 0 -0.30 2.80 0 -8 0 4.80 3.70 1 -8 0 16.60 4.10 1 8 0 6.60 3.10 2 -8 0 1.30 3.10 2 8 0 -3.30 2.40 3 -8 0 0.30 3.00 3 8 0 -4.70 2.40 -4 -8 0 5.20 3.50 4 -8 0 3.10 3.70 4 8 0 2.10 3.00 5 -8 0 4.10 3.70 -5 -8 0 2.30 3.60 5 8 0 -2.40 3.00 17 0 -1 -3.50 3.80 -17 0 1 -2.20 3.60 -16 0 1 0.80 2.80 16 0 -1 -4.30 3.80 -15 0 1 -0.20 3.00 15 0 -1 1.70 3.90 -14 0 1 -0.70 2.50 14 0 -1 -0.70 3.30 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3 -3 3 205.98 8.30 3 -3 3 204.48 7.70 -3 -3 -3 206.18 8.60 3 -3 3 195.28 8.50 3 3 3 188.48 7.90 3 3 3 201.38 7.30 4 -3 3 2.80 1.20 4 -3 3 4.40 1.20 -4 -3 -3 6.40 1.60 4 -3 3 1.00 1.30 4 3 3 4.90 1.00 4 3 3 1.60 1.10 5 -3 3 41.90 4.00 5 -3 3 49.90 3.00 -5 -3 -3 47.60 3.50 5 -3 3 46.40 3.20 5 3 3 41.50 3.00 5 3 3 44.20 2.60 -6 -3 -3 372.36 14.70 6 -3 3 387.36 15.30 6 -3 3 369.76 14.10 6 3 3 377.46 13.90 -6 3 -3 358.56 13.60 6 3 3 381.46 13.60 7 -3 3 27.60 2.80 -7 -3 -3 17.40 2.80 7 -3 3 24.80 3.50 -7 3 -3 29.40 2.60 7 3 3 29.50 2.70 7 3 3 27.70 2.70 8 -3 3 121.49 6.10 8 -3 3 129.29 7.60 -8 -3 -3 120.49 6.90 8 3 3 130.59 6.20 8 3 3 135.19 6.10 -8 3 -3 133.89 6.10 9 -3 3 138.69 6.50 -9 -3 -3 131.49 7.40 9 -3 3 129.59 8.10 -9 3 -3 136.09 6.40 9 3 3 138.19 6.80 9 3 3 129.39 6.30 -10 -3 -3 44.10 4.70 10 -3 3 39.70 5.30 10 3 3 43.90 4.30 -10 3 -3 44.10 3.80 10 3 3 49.20 3.90 11 -3 3 0.20 3.30 -11 -3 -3 5.90 3.00 -11 3 -3 4.50 2.10 11 3 3 2.30 2.40 -12 -3 -3 59.29 6.00 12 -3 3 59.09 7.00 12 3 3 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3.30 6 4 -3 36.50 3.40 -5 -4 3 3.60 1.80 5 -4 -3 1.90 1.60 5 -4 -3 2.90 1.60 -5 -4 3 2.70 1.70 5 -4 -3 2.90 1.70 5 4 -3 2.30 1.50 4 -4 -3 4.10 1.70 4 -4 -3 4.90 1.60 -4 -4 3 4.40 1.70 -4 -4 3 0.40 1.40 4 -4 -3 1.30 1.40 4 4 -3 1.20 1.20 -3 -4 3 1.60 1.30 3 -4 -3 0.90 1.50 3 -4 -3 2.80 1.30 -3 -4 3 2.00 1.60 3 -4 -3 0.40 1.20 3 4 -3 1.10 1.10 2 -4 -3 7.50 1.80 -2 -4 3 8.90 1.80 -2 -4 3 5.90 1.70 2 -4 -3 9.20 1.90 -2 4 3 10.90 1.20 2 4 -3 7.70 1.30 -2 4 3 10.50 1.20 -1 -4 3 -0.40 1.40 1 -4 -3 0.00 1.10 1 -4 -3 -0.80 1.10 -1 -4 3 2.40 1.20 1 4 -3 1.00 0.90 -1 4 3 1.80 0.70 0 -4 3 24.90 2.80 0 -4 -3 18.20 2.40 0 -4 3 22.30 2.40 0 -4 -3 19.70 2.50 0 4 3 19.50 1.40 0 4 -3 22.90 1.90 1 -4 3 5.30 1.40 -1 -4 -3 9.20 2.10 -1 -4 -3 8.00 1.80 1 -4 3 6.60 1.80 -1 4 -3 4.10 1.10 1 4 3 9.10 1.00 2 -4 3 2.90 1.20 2 -4 3 4.30 1.70 -2 -4 -3 2.00 1.60 -2 4 -3 2.50 1.10 2 4 3 5.90 1.00 -2 4 -3 2.70 1.00 2 4 3 2.90 1.40 3 -4 3 63.29 3.50 3 -4 3 71.79 4.40 -3 -4 -3 57.39 4.10 3 4 3 63.29 3.00 3 4 3 56.39 3.70 -3 4 -3 60.19 3.30 -3 4 -3 59.29 3.20 4 -4 3 1.70 1.70 4 -4 3 1.20 1.20 -4 -4 -3 4.20 1.80 4 -4 3 1.00 1.60 -4 4 -3 5.20 1.50 4 4 3 3.90 1.10 4 4 3 3.40 1.50 5 -4 3 24.70 3.10 -5 -4 -3 22.40 3.10 5 -4 3 18.20 2.90 5 -4 3 14.80 2.20 5 4 3 15.80 2.30 6 -4 3 85.69 5.20 6 -4 3 77.69 6.50 -6 -4 -3 84.39 5.50 6 -4 3 86.99 4.90 6 4 3 91.29 5.00 -7 -4 -3 1.70 1.90 7 -4 3 1.40 1.70 7 -4 3 1.70 2.20 7 4 3 -0.30 1.60 -7 4 -3 -0.30 1.30 -8 -4 -3 12.20 2.80 8 -4 3 12.80 2.60 8 -4 3 14.90 3.40 8 4 3 16.30 2.60 -8 4 -3 13.80 2.30 9 -4 3 4.40 3.10 9 -4 3 9.00 2.50 -9 -4 -3 9.90 2.90 9 4 3 5.60 2.10 -9 4 -3 12.00 2.30 10 -4 3 3.10 3.00 -10 -4 -3 -0.10 2.30 10 4 3 2.90 2.10 -10 4 -3 -0.90 1.60 11 -4 3 -4.10 2.60 -11 -4 -3 5.10 3.20 12 -4 3 11.30 4.40 -12 -4 -3 12.00 3.50 -13 -4 -3 8.40 3.50 13 -4 3 3.40 4.30 14 -4 3 -3.50 3.90 -14 -4 -3 -6.10 2.60 14 -5 -3 8.40 4.60 -14 -5 3 6.30 4.10 13 -5 -3 8.40 4.40 -13 -5 3 11.20 3.90 -13 5 3 1.90 2.90 12 -5 -3 6.30 3.90 -12 -5 3 6.10 3.20 -12 5 3 0.00 2.50 -11 -5 3 1.30 3.00 11 -5 -3 2.80 3.30 -11 5 3 3.40 2.40 10 -5 -3 6.10 3.60 -10 -5 3 11.60 3.70 -10 5 3 14.60 3.10 9 -5 -3 -1.80 2.30 -9 -5 3 1.50 2.30 9 -5 -3 0.80 2.60 9 -5 -3 0.10 2.40 9 5 -3 0.50 1.90 -8 -5 3 -2.30 1.80 8 -5 -3 2.60 2.40 8 -5 -3 1.40 2.50 8 -5 -3 1.30 2.00 8 5 -3 5.30 2.20 7 -5 -3 0.00 1.80 -7 -5 3 1.20 2.10 7 -5 -3 0.80 2.30 7 -5 -3 1.20 1.90 7 5 -3 -1.90 1.50 6 -5 -3 147.19 7.60 6 -5 -3 164.98 7.90 -6 -5 3 150.38 7.90 6 -5 -3 135.69 7.90 6 5 -3 151.38 7.30 6 5 -3 154.08 7.40 5 -5 -3 -2.40 1.30 5 -5 -3 3.10 2.00 -5 -5 3 1.20 1.70 5 -5 -3 0.20 1.60 -5 -5 3 0.80 2.00 5 5 -3 2.60 1.80 4 -5 -3 2.70 2.00 4 -5 -3 -0.10 1.60 4 -5 -3 2.80 1.80 -4 -5 3 1.50 2.10 -4 -5 3 3.00 1.70 4 5 -3 3.70 1.70 -4 5 3 3.40 1.30 -3 -5 3 122.79 7.00 3 -5 -3 123.19 6.80 -3 -5 3 122.39 6.60 3 -5 -3 125.39 6.60 -3 5 3 123.09 5.30 3 5 -3 128.99 6.00 -3 5 3 128.79 5.20 -2 -5 3 238.88 10.90 2 -5 -3 237.28 10.60 2 -5 -3 239.38 10.50 -2 -5 3 241.78 10.40 -2 5 3 249.88 9.00 2 5 -3 252.97 9.60 1 -5 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13.20 4.30 14 -4 -5 4.00 4.20 14 4 -5 10.50 3.90 -14 4 5 12.20 3.60 13 -4 -5 4.30 4.00 -13 -4 5 5.20 3.30 13 4 -5 9.40 3.50 -13 4 5 7.20 3.20 12 -4 -5 4.00 3.20 -12 -4 5 -0.70 2.60 12 4 -5 0.60 2.90 -12 4 5 1.90 2.30 11 -4 -5 11.10 3.60 -11 -4 5 6.40 2.90 11 4 -5 7.90 2.90 -11 4 5 6.40 2.60 -10 -4 5 13.40 3.10 10 -4 -5 12.70 3.60 10 4 -5 15.40 3.10 -10 4 5 18.10 3.20 9 -4 -5 3.40 2.40 -9 -4 5 1.20 2.00 9 -4 -5 -0.90 2.30 9 4 -5 0.00 2.00 -9 4 5 3.30 2.00 9 4 -5 1.70 1.80 8 -4 -5 12.30 3.10 -8 -4 5 9.80 2.50 8 -4 -5 11.70 2.80 8 -4 -5 11.90 2.20 8 4 -5 13.40 2.30 8 4 -5 11.10 2.60 7 -4 -5 50.29 4.80 7 -4 -5 58.59 4.30 -7 -4 5 48.60 4.50 -7 -4 5 58.19 4.20 7 -4 -5 55.29 3.90 7 4 -5 55.99 4.20 -6 -4 5 21.30 2.80 6 -4 -5 14.30 2.30 6 -4 -5 15.10 2.60 -6 -4 5 21.60 3.00 6 -4 -5 16.30 2.80 6 4 -5 19.70 2.70 -5 -4 5 -0.10 1.40 5 -4 -5 2.00 1.60 -5 -4 5 1.80 1.70 5 -4 -5 -0.80 1.40 5 -4 -5 3.10 1.70 5 4 -5 1.50 1.50 -4 -4 5 1.00 1.40 4 -4 -5 1.80 1.60 -4 -4 5 4.60 1.80 4 -4 -5 3.20 1.40 4 -4 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23 74.59 5.40 0 1 23 60.59 6.00 0 1 -23 50.29 4.10 1 -1 23 2.10 2.30 -1 -1 -23 3.90 1.60 -1 -1 -23 0.60 1.70 -1 1 -23 -1.10 1.40 1 1 23 -2.20 2.10 -2 -1 -23 15.70 2.60 2 -1 23 22.30 3.90 -2 -1 -23 16.30 2.50 -2 1 -23 12.40 2.10 2 1 23 15.20 3.60 3 -1 23 110.79 7.60 -3 -1 -23 103.09 5.90 -3 1 -23 112.39 5.50 3 1 23 110.79 7.60 4 -1 23 32.20 4.70 -4 -1 -23 40.70 4.00 -4 1 -23 37.90 3.40 4 1 23 41.90 5.40 5 -1 23 13.10 3.60 -5 1 -23 15.60 2.50 5 1 23 8.70 3.30 6 -1 23 20.30 4.20 -6 1 -23 25.20 3.00 6 1 23 25.60 4.40 7 -1 23 29.70 4.90 -7 1 -23 34.20 3.60 7 1 23 20.90 4.20 8 -1 23 5.00 3.30 -8 1 -23 4.10 2.30 8 1 23 3.30 3.20 9 -1 23 9.90 3.60 -9 1 -23 8.70 2.80 9 1 23 17.00 4.20 10 -1 23 16.60 4.40 -10 1 -23 7.80 2.90 -10 1 -23 12.30 2.90 10 1 23 8.80 3.70 15 -2 -23 0.50 3.80 -15 -2 23 -0.30 3.50 -15 2 23 5.80 3.60 14 -2 -23 4.30 3.90 -14 -2 23 -4.10 3.10 -14 2 23 5.40 3.50 14 2 -23 7.80 4.00 13 -2 -23 2.70 3.70 -13 -2 23 3.60 3.40 13 2 -23 5.50 3.80 -13 2 23 13.20 3.80 12 -2 -23 5.70 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10.70 3.80 3 2 -32 4.00 3.50 -3 2 32 3.00 3.20 -2 -2 32 2.80 3.10 -2 2 32 -2.70 2.60 2 2 -32 -2.40 2.60 -1 -2 32 11.70 4.30 -1 2 32 9.50 3.90 1 2 -32 11.70 3.20 0 -2 32 8.30 4.20 0 2 -32 15.20 3.70 0 2 32 8.40 3.90 1 -2 32 2.50 3.30 -1 2 -32 7.60 3.20 1 2 32 3.40 3.10 2 -2 32 1.90 3.70 -2 2 -32 3.60 2.70 2 2 32 7.50 3.30 3 -2 32 18.90 5.30 3 2 32 20.90 4.60 -3 2 -32 18.40 3.60 8 -3 -32 -5.50 3.90 8 3 -32 4.00 4.40 7 -3 -32 -5.60 3.40 7 3 -32 2.60 3.70 6 -3 -32 5.70 4.20 -6 -3 32 -0.70 3.30 6 3 -32 4.50 3.90 -6 3 32 4.50 3.90 5 -3 -32 4.10 3.60 -5 -3 32 -5.50 3.00 5 3 -32 3.80 3.80 -5 3 32 -2.50 3.40 -4 -3 32 0.60 3.60 4 -3 -32 -3.20 3.10 4 3 -32 0.80 3.60 -4 3 32 7.00 4.30 -3 -3 32 -0.90 3.40 3 -3 -32 -5.10 2.90 -3 3 32 3.80 3.90 3 3 -32 -2.80 2.80 -2 -3 32 0.30 3.80 2 -3 -32 -0.40 3.30 -2 3 32 1.50 4.00 2 3 -32 4.50 3.60 -1 -3 32 1.20 3.40 1 -3 -32 0.50 3.10 1 3 -32 4.40 2.90 -1 3 32 -0.20 4.00 0 -3 32 -2.70 3.70 0 -3 -32 -0.60 3.20 0 3 32 -4.90 3.80 0 3 -32 -7.00 2.50 1 -3 32 0.60 3.80 -1 3 -32 -1.60 2.50 1 3 32 4.30 4.70 10 0 -33 -2.40 3.50 9 0 -33 -4.60 3.00 8 0 -33 3.60 3.80 7 0 -33 1.00 3.50 6 0 -33 0.90 3.20 -6 0 33 -2.70 2.50 5 0 -33 -2.10 3.10 -5 0 33 -0.10 2.60 -4 0 33 2.80 2.70 4 0 -33 -2.20 2.90 3 0 -33 -2.70 3.00 -3 0 33 1.50 3.10 -2 0 33 -3.60 2.30 -1 0 33 1.30 3.40 0 0 33 3.20 3.10 1 0 33 -1.20 2.90 2 0 33 -2.30 2.90 3 0 33 -5.20 3.40 10 -1 -33 2.40 3.40 10 1 -33 7.00 4.40 -10 1 33 3.60 3.60 9 -1 -33 1.90 4.00 9 1 -33 -2.40 2.90 8 1 -33 4.50 3.80 7 1 -33 -3.80 3.50 -6 -1 33 35.00 4.70 -6 1 33 30.60 4.10 6 1 -33 37.90 5.70 -5 -1 33 3.40 2.90 -5 1 33 4.80 2.70 5 1 -33 -0.80 3.30 -4 -1 33 6.60 3.60 -4 1 33 6.30 3.10 4 1 -33 5.50 3.80 -3 -1 33 9.10 3.60 -3 1 33 5.80 3.10 3 1 -33 8.70 3.60 -2 -1 33 19.40 4.50 2 1 -33 11.70 3.80 -2 1 33 14.60 3.50 -1 -1 33 12.20 4.20 1 1 -33 9.70 3.60 -1 1 33 13.30 3.80 0 -1 33 -3.00 2.70 0 1 33 -0.80 3.00 0 1 -33 0.00 2.90 1 -1 33 12.00 4.40 -1 1 -33 7.40 3.20 1 1 33 9.30 3.20 2 -1 33 16.50 4.40 2 1 33 14.60 4.00 -2 1 -33 12.80 3.40 9 -2 -33 7.90 4.30 9 2 -33 1.70 4.50 -9 2 33 4.70 2.80 8 -2 -33 4.40 4.00 8 2 -33 3.70 4.00 7 -2 -33 -0.20 3.30 7 2 -33 -0.90 3.60 6 -2 -33 -2.60 3.00 -6 -2 33 -0.30 2.80 6 2 -33 -1.60 3.70 -6 2 33 -3.10 2.50 5 -2 -33 4.50 3.50 -5 -2 33 5.80 3.40 5 2 -33 5.80 4.00 -5 2 33 2.70 2.90 -4 -2 33 -1.20 3.20 -4 2 33 -2.30 3.00 4 2 -33 -1.60 3.50 -3 -2 33 2.90 3.30 -3 2 33 1.60 3.50 3 2 -33 8.10 3.50 -2 -2 33 2.30 3.50 -2 2 33 5.20 3.60 2 2 -33 0.30 2.80 -1 -2 33 -0.10 3.50 -1 2 33 -1.90 3.00 1 2 -33 0.40 3.10 0 -2 33 -5.60 2.70 0 2 -33 -1.40 2.80 0 2 33 2.00 2.90 1 -2 33 2.50 4.10 -1 2 -33 -2.70 2.90 1 2 33 -2.90 3.20 6 -3 -33 11.70 4.20 -6 -3 33 14.20 4.00 6 3 -33 15.10 5.00 -6 3 33 18.50 4.70 5 -3 -33 -4.60 2.70 -5 -3 33 1.00 3.50 5 3 -33 5.80 4.10 -5 3 33 5.70 4.20 -4 -3 33 -2.60 3.10 4 -3 -33 -1.40 3.50 -4 3 33 -4.10 3.60 4 3 -33 -3.50 3.40 3 -3 -33 6.10 3.80 -3 -3 33 6.10 4.10 3 3 -33 5.00 4.10 -3 3 33 8.60 4.70 -2 -3 33 5.40 4.20 2 -3 -33 13.20 4.00 -2 3 33 6.00 4.50 2 3 -33 11.40 3.80 -1 -3 33 9.30 4.60 1 -3 -33 2.30 3.30 -1 3 33 5.70 4.80 1 3 -33 1.10 3.00 9 0 -34 3.70 3.70 8 0 -34 10.50 4.00 7 0 -34 12.10 4.10 6 0 -34 2.20 3.50 -6 0 34 7.30 3.10 -5 0 34 30.10 4.30 5 0 -34 24.40 5.00 4 0 -34 16.60 4.60 -4 0 34 14.00 3.60 -3 0 34 8.60 3.50 -2 0 34 4.30 3.00 -1 0 34 24.80 4.80 0 0 34 7.70 3.50 1 0 34 0.70 3.10 8 1 -34 -0.80 3.30 7 1 -34 -6.90 3.60 -6 -1 34 -1.20 2.50 -6 1 34 6.80 3.10 6 1 -34 3.30 3.90 -5 -1 34 1.40 3.00 -5 1 34 0.50 2.80 5 1 -34 2.90 3.60 -4 -1 34 -4.20 2.70 4 1 -34 -0.60 3.50 -4 1 34 -1.10 2.60 -3 -1 34 0.00 3.20 -3 1 34 5.60 3.20 3 1 -34 -2.70 3.10 -2 -1 34 1.10 3.40 -2 1 34 -3.50 2.50 2 1 -34 4.20 3.10 -1 -1 34 -0.70 3.40 -1 1 34 3.10 2.90 1 1 -34 -1.60 2.80 0 -1 34 3.50 4.00 0 1 -34 0.80 3.00 0 1 34 0.10 2.60 1 -1 34 -0.30 3.10 -1 1 -34 3.80 3.10 1 1 34 2.80 3.20 7 -2 -34 10.50 4.20 7 2 -34 5.20 4.40 6 -2 -34 2.90 3.70 -6 -2 34 5.50 3.20 -6 2 34 0.40 2.90 6 2 -34 1.40 3.50 -5 -2 34 -0.20 3.20 5 2 -34 2.60 4.10 -5 2 34 6.70 3.40 -4 -2 34 7.00 3.70 -4 2 34 1.00 3.10 4 2 -34 9.80 4.10 -3 -2 34 9.60 3.70 -3 2 34 7.20 3.70 3 2 -34 12.00 4.30 -2 -2 34 -3.20 3.30 2 2 -34 5.40 3.70 -2 2 34 -5.80 2.70 -1 -2 34 7.40 3.80 -1 2 34 8.30 3.80 1 2 -34 8.20 3.90 0 -2 34 16.60 5.00 0 2 34 10.20 4.10 0 2 -34 13.00 3.80 7 0 -35 -1.80 3.50 -6 0 35 0.40 3.00 6 0 -35 0.30 3.60 -5 0 35 -1.30 2.90 -4 0 35 2.70 3.20 -3 0 35 1.60 3.30 -2 0 35 -4.50 2.60 -1 0 35 -4.40 3.10 0 0 35 -3.50 2.80 7 1 -35 -0.90 4.20 -6 -1 35 8.40 3.60 6 1 -35 7.70 4.30 -6 1 35 10.50 3.40 -5 -1 35 1.70 3.30 5 1 -35 2.30 3.70 -5 1 35 0.00 3.00 -4 -1 35 -4.10 2.80 4 1 -35 2.40 3.60 -4 1 35 3.00 3.10 -3 -1 35 7.70 3.80 -3 1 35 11.20 3.40 3 1 -35 8.70 3.90 -2 -1 35 7.80 3.80 2 1 -35 11.90 3.90 -2 1 35 5.90 3.50 -1 -1 35 0.50 3.50 1 1 -35 -1.60 3.30 -1 1 35 2.90 3.20 -5 -2 35 4.80 3.50 -4 -2 35 -3.40 2.90 -3 -2 35 -1.30 3.60 -5 0 36 -0.20 3.10 -4 0 36 11.00 3.90 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 23975 _shelx_res_file ; TITL morris1_0m_a.res in P2(1)/c shelx.res created by SHELXL-2018/3 at 14:12:57 on 21-Jan-2020 CELL 0.71073 13.2088 6.3426 27.0801 90.000 103.356 90.000 ZERR 4.000 0.0066 0.0032 0.0135 0.000 0.008 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O Se UNIT 100 88 8 8 4 SIZE 0.10 0.18 0.70 temp 23 L.S. 25 acta conf BOND $H htab EQIV $1 x, y-1, z HTAB C2 N2_$1 EQIV $2 -x+2, -y+1, -z+1 HTAB C3 O2A_$2 HTAB C3 O2B_$2 EQIV $3 -x+1, -y+2, -z+1 HTAB C12 O2A_$3 EQIV $4 -x+1, y-1/2, -z+1/2 HTAB C19 Se1A_$4 simu .01 se1a se1b delu .01 se1a se1b simu .01 o2a o2b delu .01 o2a o2b simu .01 c18 > c23a delu .01 c18 > c23a WGHT 0.044000 0.364700 FVAR 0.35299 0.55530 PART 1 SE1A 5 0.630804 0.494117 0.267709 21.00000 0.04609 0.09038 = 0.05301 -0.01048 0.00497 0.02203 PART 2 SE1B 5 0.637652 0.522816 0.265676 -21.00000 0.08139 0.08124 = 0.04642 0.00663 0.01622 0.03814 PART 0 O1 4 0.431900 1.126540 0.408210 11.00000 0.07730 0.07008 = 0.11994 -0.01283 0.04393 0.01608 part 1 21.0 O2A 4 0.868214 0.680011 0.564827 21.00000 0.07539 0.13961 = 0.05714 -0.02250 0.01827 0.00798 part 2 -21.0 O2B 4 0.883992 0.623401 0.568164 -21.00000 0.07173 0.16967 = 0.05493 -0.03943 0.02126 -0.01205 part 0 N1 3 0.900742 0.428083 0.311717 11.00000 0.04763 0.03612 = 0.06763 -0.00059 0.02498 0.00358 N2 3 0.908033 0.814598 0.315717 11.00000 0.13076 0.03926 = 0.14937 0.00272 0.09203 -0.00249 C1 1 0.726980 0.439225 0.329392 11.00000 0.03992 0.04271 = 0.04866 0.00095 0.01336 0.00044 C2 1 0.823967 0.312033 0.332757 11.00000 0.04224 0.03792 = 0.05016 0.00098 0.01419 0.00029 AFIX 13 H2 2 0.806314 0.179735 0.314056 11.00000 -1.20000 AFIX 0 C3 1 0.859010 0.264582 0.389486 11.00000 0.05303 0.04953 = 0.05601 0.00391 0.01240 0.00523 AFIX 23 H3A 2 0.934144 0.274277 0.400499 11.00000 -1.20000 H3B 2 0.837873 0.123490 0.396611 11.00000 -1.20000 AFIX 0 C4 1 0.806225 0.431675 0.417683 11.00000 0.04948 0.05081 = 0.04555 0.00415 0.01363 -0.00506 C5 1 0.715649 0.508102 0.374306 11.00000 0.03993 0.04635 = 0.04818 -0.00072 0.01495 -0.00278 C6 1 0.636599 0.662015 0.383022 11.00000 0.04347 0.04985 = 0.04553 -0.00783 0.01252 -0.00423 C7 1 0.629171 0.858614 0.359826 11.00000 0.05038 0.05234 = 0.06379 -0.00462 0.02054 -0.00462 AFIX 43 H7 2 0.672234 0.890191 0.338088 11.00000 -1.20000 AFIX 0 C8 1 0.559286 1.007791 0.368376 11.00000 0.06031 0.04810 = 0.07931 -0.00240 0.01962 -0.00193 AFIX 43 H8 2 0.554882 1.138108 0.352278 11.00000 -1.20000 AFIX 0 C9 1 0.496066 0.962673 0.400885 11.00000 0.05159 0.05610 = 0.06874 -0.01656 0.01796 -0.00221 C10 1 0.499456 0.769735 0.423479 11.00000 0.05172 0.07396 = 0.06073 -0.00776 0.02479 -0.00353 AFIX 43 H10 2 0.455269 0.739109 0.444734 11.00000 -1.20000 AFIX 0 C11 1 0.569916 0.618608 0.414390 11.00000 0.05630 0.05713 = 0.05685 -0.00244 0.02078 -0.00060 AFIX 43 H11 2 0.572089 0.486786 0.429638 11.00000 -1.20000 AFIX 0 C12 1 0.362781 1.089536 0.440329 11.00000 0.07246 0.11595 = 0.10100 -0.02457 0.03585 0.02412 AFIX 137 H12D 2 0.313342 0.983074 0.425567 11.00000 -1.50000 H12E 2 0.326669 1.217622 0.444198 11.00000 -1.50000 H12F 2 0.401554 1.042867 0.472958 11.00000 -1.50000 AFIX 0 C13 1 0.770074 0.331172 0.460390 11.00000 0.05853 0.06526 = 0.05657 0.00975 0.01455 -0.00891 AFIX 43 H13 2 0.728124 0.212131 0.453276 11.00000 -1.20000 AFIX 0 C14 1 0.793992 0.400900 0.507892 11.00000 0.06790 0.09925 = 0.04903 0.01268 0.02100 -0.00492 AFIX 43 H14 2 0.769986 0.326985 0.532572 11.00000 -1.20000 AFIX 0 C15 1 0.856456 0.588947 0.522547 11.00000 0.05286 0.10783 = 0.05320 -0.00987 0.01220 0.00055 C16 1 0.895949 0.690152 0.482928 11.00000 0.05294 0.07003 = 0.06450 -0.01305 0.01195 -0.00753 AFIX 43 H16 2 0.937462 0.809446 0.490864 11.00000 -1.20000 AFIX 0 C17 1 0.874837 0.618208 0.435613 11.00000 0.04871 0.05575 = 0.05515 0.00175 0.01190 -0.00560 AFIX 43 H17 2 0.904369 0.687637 0.412135 11.00000 -1.20000 AFIX 66 PART 1 C18 1 0.689776 0.338493 0.221301 21.00000 0.04514 0.06449 = 0.04059 0.00273 0.00905 0.00842 C19 1 0.643436 0.140591 0.214492 21.00000 0.05908 0.06973 = 0.05444 -0.00353 0.01666 0.01139 AFIX 43 H19A 2 0.592557 0.104961 0.231710 21.00000 -1.20000 AFIX 65 C20 1 0.673139 -0.004058 0.181948 21.00000 0.06789 0.07956 = 0.06087 -0.00884 0.01780 0.00860 AFIX 43 H20A 2 0.642134 -0.136467 0.177392 21.00000 -1.20000 AFIX 65 C21 1 0.749183 0.049195 0.156213 21.00000 0.06624 0.07353 = 0.05321 -0.00629 0.02055 0.00786 AFIX 43 H21A 2 0.769056 -0.047586 0.134438 21.00000 -1.20000 AFIX 65 C22 1 0.795524 0.247096 0.163022 21.00000 0.06647 0.07453 = 0.05371 -0.01114 0.01956 0.01387 AFIX 43 H22A 2 0.846402 0.282725 0.145803 21.00000 -1.20000 AFIX 65 C23 1 0.765822 0.391747 0.195566 21.00000 0.05744 0.07532 = 0.04867 -0.00318 0.02523 0.00701 AFIX 43 H23A 2 0.796827 0.524156 0.200121 21.00000 -1.20000 AFIX 66 PART 2 C18A 1 0.684893 0.322224 0.222819 -21.00000 0.05070 0.06329 = 0.04444 -0.00133 0.00896 0.01004 C19A 1 0.659914 0.114149 0.209092 -21.00000 0.06275 0.06398 = 0.05465 -0.00666 0.01770 0.00816 AFIX 43 H19B 2 0.612225 0.041799 0.223214 -21.00000 -1.20000 AFIX 65 C20A 1 0.706211 0.014209 0.174259 -21.00000 0.07016 0.07102 = 0.05533 -0.00711 0.02114 0.01012 AFIX 43 H20B 2 0.689498 -0.125007 0.165074 -21.00000 -1.20000 AFIX 65 C21A 1 0.777488 0.122344 0.153152 -21.00000 0.06638 0.07019 = 0.05361 -0.00772 0.01826 0.00851 AFIX 43 H21B 2 0.808463 0.055477 0.129846 -21.00000 -1.20000 AFIX 65 C22A 1 0.802468 0.330418 0.166879 -21.00000 0.07251 0.07576 = 0.05679 -0.00928 0.01997 0.00807 AFIX 43 H22B 2 0.850157 0.402767 0.152757 -21.00000 -1.20000 AFIX 65 C23A 1 0.756172 0.430360 0.201712 -21.00000 0.06182 0.07626 = 0.05364 -0.00780 0.01927 0.01368 AFIX 43 H23B 2 0.772885 0.569577 0.210896 -21.00000 -1.20000 AFIX 0 PART 0 C24 1 0.904892 0.635516 0.313938 11.00000 0.06413 0.04770 = 0.06975 0.00364 0.03617 0.00075 C25 1 0.986476 0.311249 0.299360 11.00000 0.05849 0.05428 = 0.09072 -0.00488 0.03785 0.00490 AFIX 137 H25A 2 1.026422 0.403648 0.283148 11.00000 -1.50000 H25B 2 0.959357 0.197260 0.276855 11.00000 -1.50000 H25C 2 1.030196 0.255783 0.329927 11.00000 -1.50000 AFIX 0 HKLF 4 REM morris1_0m_a.res in P2(1)/c REM wR2 = 0.1076, GooF = S = 1.029, Restrained GooF = 1.017 for all data REM R1 = 0.0412 for 3448 Fo > 4sig(Fo) and 0.0797 for all 5498 data REM 322 parameters refined using 222 restraints END WGHT 0.0438 0.3686 REM Instructions for potential hydrogen bonds HTAB C2 N2_$1 HTAB C3 O2A_$2 HTAB C3 O2B_$2 HTAB C12 O2A_$3 HTAB C19 Se1A_$4 REM Highest difference peak 0.336, deepest hole -0.377, 1-sigma level 0.046 Q1 1 0.6762 0.4910 0.2980 11.00000 0.05 0.34 Q2 1 0.6122 0.4317 0.2993 11.00000 0.05 0.29 Q3 1 0.6259 0.5554 0.2970 11.00000 0.05 0.26 Q4 1 0.7466 0.4772 0.3986 11.00000 0.05 0.25 Q5 1 0.6723 0.5311 0.2377 11.00000 0.05 0.23 Q6 1 0.7636 0.3697 0.3307 11.00000 0.05 0.22 Q7 1 0.5983 0.4997 0.4395 11.00000 0.05 0.21 Q8 1 0.4040 0.9049 0.4494 11.00000 0.05 0.21 Q9 1 0.8283 -0.0637 0.1191 11.00000 0.05 0.20 Q10 1 0.7023 0.4189 0.3502 11.00000 0.05 0.20 Q11 1 0.9534 0.2913 0.2593 11.00000 0.05 0.19 Q12 1 0.6846 0.2529 0.2189 11.00000 0.05 0.19 Q13 1 0.5682 0.4912 0.2976 11.00000 0.05 0.19 Q14 1 0.9374 0.4125 0.0838 11.00000 0.05 0.18 Q15 1 0.9965 0.3637 0.2596 11.00000 0.05 0.18 Q16 1 0.9133 1.0061 0.5786 11.00000 0.05 0.18 Q17 1 0.4976 0.6252 0.4474 11.00000 0.05 0.18 Q18 1 0.7521 0.5309 0.3352 11.00000 0.05 0.17 Q19 1 0.8499 0.5023 0.4295 11.00000 0.05 0.17 Q20 1 0.8251 0.2604 0.3598 11.00000 0.05 0.16 ; _shelx_res_checksum 51528 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Se1A 0.6308(3) 0.4941(10) 0.26771(16) 0.0642(7) Uani d 0.555(14) A 1 Se Se1B 0.6377(4) 0.5228(12) 0.2657(2) 0.0694(9) Uani d 0.445(14) A 2 O O1 0.43190(15) 1.1265(3) 0.40821(9) 0.0857(6) Uani d 1 . . O O2A 0.868(2) 0.680(5) 0.5648(13) 0.090(4) Uani d 0.555(14) A 1 O O2B 0.884(3) 0.623(6) 0.5682(15) 0.098(6) Uani d 0.445(14) A 2 N N1 0.90074(14) 0.4281(3) 0.31172(8) 0.0486(5) Uani d 1 . . N N2 0.9080(2) 0.8146(4) 0.31572(12) 0.0968(10) Uani d 1 . . C C1 0.72698(16) 0.4392(3) 0.32939(9) 0.0433(5) Uani d 1 . . C C2 0.82397(16) 0.3120(3) 0.33276(8) 0.0429(5) Uani d 1 . . H H2 0.806314 0.179735 0.314056 0.051 Uiso calc 1 . . C C3 0.85901(19) 0.2646(4) 0.38949(9) 0.0529(6) Uani d 1 . . H H3A 0.934144 0.274277 0.400499 0.063 Uiso calc 1 . . H H3B 0.837873 0.123490 0.396611 0.063 Uiso calc 1 . . C C4 0.80622(18) 0.4317(4) 0.41768(9) 0.0482(6) Uani d 1 . . C C5 0.71565(17) 0.5081(3) 0.37431(9) 0.0440(5) Uani d 1 . . C C6 0.63660(17) 0.6620(4) 0.38302(8) 0.0459(5) Uani d 1 . . C C7 0.62917(18) 0.8586(4) 0.35983(9) 0.0543(6) Uani d 1 . . H H7 0.672234 0.890191 0.338088 0.065 Uiso calc 1 . . C C8 0.5593(2) 1.0078(4) 0.36838(12) 0.0620(7) Uani d 1 . . H H8 0.554882 1.138108 0.352278 0.074 Uiso calc 1 . . C C9 0.4961(2) 0.9627(4) 0.40089(11) 0.0582(7) Uani d 1 . . C C10 0.49946(19) 0.7697(4) 0.42348(9) 0.0602(7) Uani d 1 . . H H10 0.455269 0.739109 0.444734 0.072 Uiso calc 1 . . C C11 0.56992(19) 0.6186(4) 0.41439(9) 0.0555(6) Uani d 1 . . H H11 0.572089 0.486786 0.429638 0.067 Uiso calc 1 . . C C12 0.3628(3) 1.0895(6) 0.44033(13) 0.0939(10) Uani d 1 . . H H12D 0.313342 0.983074 0.425567 0.141 Uiso calc 1 . . H H12E 0.326669 1.217622 0.444198 0.141 Uiso calc 1 . . H H12F 0.401554 1.042867 0.472958 0.141 Uiso calc 1 . . C C13 0.7701(2) 0.3312(4) 0.46039(10) 0.0599(7) Uani d 1 . . H H13 0.728124 0.212131 0.453276 0.072 Uiso calc 1 . . C C14 0.7940(2) 0.4009(5) 0.50789(10) 0.0708(8) Uani d 1 . . H H14 0.769986 0.326985 0.532572 0.085 Uiso calc 1 . . C C15 0.8565(2) 0.5889(6) 0.52255(11) 0.0713(8) Uani d 1 . . C C16 0.8959(2) 0.6902(4) 0.48293(10) 0.0628(7) Uani d 1 . . H H16 0.937462 0.809446 0.490864 0.075 Uiso calc 1 . . C C17 0.87484(18) 0.6182(4) 0.43561(9) 0.0532(6) Uani d 1 . . H H17 0.904369 0.687637 0.412135 0.064 Uiso calc 1 . . C C18 0.6898(7) 0.3385(11) 0.2213(4) 0.0502(15) Uani d 0.555(14) A 1 C C19 0.6434(6) 0.1406(12) 0.2145(3) 0.0605(15) Uani d 0.555(14) A 1 H H19A 0.592557 0.104961 0.231710 0.073 Uiso calc 0.555(14) A 1 C C20 0.6731(7) -0.0041(8) 0.1819(3) 0.0690(16) Uani d 0.555(14) A 1 H H20A 0.642134 -0.136467 0.177392 0.083 Uiso calc 0.555(14) A 1 C C21 0.7492(6) 0.0492(13) 0.1562(2) 0.0632(17) Uani d 0.555(14) A 1 H H21A 0.769056 -0.047586 0.134438 0.076 Uiso calc 0.555(14) A 1 C C22 0.7955(5) 0.2471(15) 0.1630(3) 0.0640(16) Uani d 0.555(14) A 1 H H22A 0.846402 0.282725 0.145803 0.077 Uiso calc 0.555(14) A 1 C C23 0.7658(7) 0.3917(11) 0.1956(3) 0.0584(14) Uani d 0.555(14) A 1 H H23A 0.796827 0.524156 0.200121 0.070 Uiso calc 0.555(14) A 1 C C18A 0.6849(10) 0.3222(15) 0.2228(5) 0.0531(18) Uani d 0.445(14) A 2 C C19A 0.6599(8) 0.1141(15) 0.2091(4) 0.0598(17) Uani d 0.445(14) A 2 H H19B 0.612225 0.041799 0.223214 0.072 Uiso calc 0.445(14) A 2 C C20A 0.7062(8) 0.0142(10) 0.1743(4) 0.0644(19) Uani d 0.445(14) A 2 H H20B 0.689498 -0.125007 0.165074 0.077 Uiso calc 0.445(14) A 2 C C21A 0.7775(7) 0.1223(17) 0.1532(3) 0.0627(19) Uani d 0.445(14) A 2 H H21B 0.808463 0.055477 0.129846 0.075 Uiso calc 0.445(14) A 2 C C22A 0.8025(6) 0.3304(18) 0.1669(4) 0.0675(18) Uani d 0.445(14) A 2 H H22B 0.850157 0.402767 0.152757 0.081 Uiso calc 0.445(14) A 2 C C23A 0.7562(9) 0.4304(12) 0.2017(5) 0.0629(18) Uani d 0.445(14) A 2 H H23B 0.772885 0.569577 0.210896 0.076 Uiso calc 0.445(14) A 2 C C24 0.9049(2) 0.6355(4) 0.31394(10) 0.0572(6) Uani d 1 . . C C25 0.9865(2) 0.3112(4) 0.29936(11) 0.0645(7) Uani d 1 . . H H25A 1.026422 0.403648 0.283148 0.097 Uiso calc 1 . . H H25B 0.959357 0.197260 0.276855 0.097 Uiso calc 1 . . H H25C 1.030196 0.255783 0.329927 0.097 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 Se1A 0.0461(8) 0.0904(17) 0.0530(12) 0.0220(7) 0.0050(6) -0.0105(10) Se1B 0.081(2) 0.0812(14) 0.0464(10) 0.0381(14) 0.0162(11) 0.0066(9) O1 0.0773(14) 0.0701(13) 0.1199(17) 0.0161(11) 0.0439(13) -0.0128(12) O2A 0.075(7) 0.140(10) 0.057(4) 0.008(5) 0.018(4) -0.023(6) O2B 0.072(10) 0.170(19) 0.055(7) -0.012(11) 0.021(7) -0.039(11) N1 0.0476(11) 0.0361(10) 0.0676(13) 0.0036(8) 0.0250(10) -0.0006(9) N2 0.131(2) 0.0393(14) 0.149(3) -0.0025(13) 0.092(2) 0.0027(15) C1 0.0399(12) 0.0427(12) 0.0487(13) 0.0004(9) 0.0134(10) 0.0010(10) C2 0.0422(12) 0.0379(12) 0.0502(13) 0.0003(9) 0.0142(10) 0.0010(10) C3 0.0530(14) 0.0495(14) 0.0560(14) 0.0052(11) 0.0124(11) 0.0039(11) C4 0.0495(14) 0.0508(13) 0.0455(13) -0.0051(11) 0.0136(10) 0.0041(11) C5 0.0399(11) 0.0464(13) 0.0482(12) -0.0028(10) 0.0149(10) -0.0007(11) C6 0.0435(13) 0.0499(13) 0.0455(12) -0.0042(10) 0.0125(10) -0.0078(11) C7 0.0504(14) 0.0523(15) 0.0638(15) -0.0046(11) 0.0205(12) -0.0046(12) C8 0.0603(16) 0.0481(15) 0.0793(19) -0.0019(12) 0.0196(14) -0.0024(13) C9 0.0516(15) 0.0561(16) 0.0687(17) -0.0022(12) 0.0180(13) -0.0166(13) C10 0.0517(15) 0.0740(18) 0.0607(16) -0.0035(13) 0.0248(12) -0.0078(14) C11 0.0563(15) 0.0571(15) 0.0568(15) -0.0006(12) 0.0208(12) -0.0024(12) C12 0.072(2) 0.116(3) 0.101(3) 0.024(2) 0.0358(19) -0.025(2) C13 0.0585(16) 0.0653(16) 0.0566(16) -0.0089(13) 0.0145(12) 0.0097(13) C14 0.0679(18) 0.099(2) 0.0490(16) -0.0049(17) 0.0210(13) 0.0127(16) C15 0.0529(16) 0.108(2) 0.0532(17) 0.0005(16) 0.0122(13) -0.0099(17) C16 0.0529(15) 0.0700(17) 0.0645(17) -0.0075(13) 0.0120(12) -0.0131(14) C17 0.0487(14) 0.0558(15) 0.0551(15) -0.0056(11) 0.0119(11) 0.0018(12) C18 0.045(3) 0.064(3) 0.041(3) 0.008(3) 0.009(2) 0.003(3) C19 0.059(3) 0.070(3) 0.054(3) 0.011(3) 0.017(2) -0.004(3) C20 0.068(4) 0.080(3) 0.061(3) 0.009(3) 0.018(3) -0.009(3) C21 0.066(4) 0.074(4) 0.053(3) 0.008(3) 0.021(3) -0.006(3) C22 0.066(3) 0.075(4) 0.054(3) 0.014(3) 0.020(2) -0.011(3) C23 0.057(3) 0.075(3) 0.049(3) 0.007(3) 0.025(2) -0.003(3) C18A 0.051(3) 0.063(3) 0.044(3) 0.010(3) 0.009(3) -0.001(3) C19A 0.063(3) 0.064(3) 0.055(3) 0.008(3) 0.018(3) -0.007(3) C20A 0.070(4) 0.071(3) 0.055(3) 0.010(3) 0.021(3) -0.007(3) C21A 0.066(4) 0.070(4) 0.054(3) 0.009(3) 0.018(3) -0.008(3) C22A 0.073(3) 0.076(4) 0.057(3) 0.008(3) 0.020(3) -0.009(4) C23A 0.062(3) 0.076(3) 0.054(3) 0.014(3) 0.019(3) -0.008(3) C24 0.0641(16) 0.0477(16) 0.0697(17) 0.0007(12) 0.0362(13) 0.0036(12) C25 0.0585(16) 0.0543(15) 0.091(2) 0.0049(12) 0.0378(14) -0.0049(14) 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 Se1A C18 101.2(4) C18A Se1B C1 98.1(5) C9 O1 C12 117.8(2) C24 N1 C25 119.50(19) C24 N1 C2 120.49(18) C25 N1 C2 118.50(18) C5 C1 C2 113.3(2) C5 C1 Se1A 123.6(2) C2 C1 Se1A 123.1(2) C5 C1 Se1B 123.5(3) C2 C1 Se1B 122.7(2) N1 C2 C1 111.31(17) N1 C2 C3 114.34(18) C1 C2 C3 102.90(17) N1 C2 H2 109.4 C1 C2 H2 109.4 C3 C2 H2 109.4 C2 C3 C4 106.98(18) C2 C3 H3A 110.3 C4 C3 H3A 110.3 C2 C3 H3B 110.3 C4 C3 H3B 110.3 H3A C3 H3B 108.6 C13 C4 C17 111.3(2) C13 C4 C5 113.1(2) C17 C4 C5 107.56(19) C13 C4 C3 110.4(2) C17 C4 C3 112.87(19) C5 C4 C3 101.28(18) C1 C5 C6 126.2(2) C1 C5 C4 111.1(2) C6 C5 C4 122.2(2) C11 C6 C7 117.8(2) C11 C6 C5 122.4(2) C7 C6 C5 119.7(2) C8 C7 C6 121.3(2) C8 C7 H7 119.3 C6 C7 H7 119.3 C9 C8 C7 119.6(2) C9 C8 H8 120.2 C7 C8 H8 120.2 C10 C9 C8 120.8(2) C10 C9 O1 124.5(2) C8 C9 O1 114.7(2) C9 C10 C11 119.4(2) C9 C10 H10 120.3 C11 C10 H10 120.3 C6 C11 C10 121.0(2) C6 C11 H11 119.5 C10 C11 H11 119.5 O1 C12 H12D 109.5 O1 C12 H12E 109.5 H12D C12 H12E 109.5 O1 C12 H12F 109.5 H12D C12 H12F 109.5 H12E C12 H12F 109.5 C14 C13 C4 124.2(3) C14 C13 H13 117.9 C4 C13 H13 117.9 C13 C14 C15 122.1(3) C13 C14 H14 119.0 C15 C14 H14 119.0 O2B C15 C16 127(2) O2A C15 C16 118.7(17) O2B C15 C14 116(2) O2A C15 C14 124.6(17) C16 C15 C14 116.2(2) C17 C16 C15 122.1(3) C17 C16 H16 118.9 C15 C16 H16 118.9 C16 C17 C4 124.0(2) C16 C17 H17 118.0 C4 C17 H17 118.0 C19 C18 C23 120.0 C19 C18 Se1A 108.8(5) C23 C18 Se1A 131.2(5) C20 C19 C18 120.0 C20 C19 H19A 120.0 C18 C19 H19A 120.0 C19 C20 C21 120.0 C19 C20 H20A 120.0 C21 C20 H20A 120.0 C20 C21 C22 120.0 C20 C21 H21A 120.0 C22 C21 H21A 120.0 C23 C22 C21 120.0 C23 C22 H22A 120.0 C21 C22 H22A 120.0 C22 C23 C18 120.0 C22 C23 H23A 120.0 C18 C23 H23A 120.0 C19A C18A C23A 120.0 C19A C18A Se1B 134.5(7) C23A C18A Se1B 105.5(7) C20A C19A C18A 120.0 C20A C19A H19B 120.0 C18A C19A H19B 120.0 C21A C20A C19A 120.0 C21A C20A H20B 120.0 C19A C20A H20B 120.0 C20A C21A C22A 120.0 C20A C21A H21B 120.0 C22A C21A H21B 120.0 C21A C22A C23A 120.0 C21A C22A H22B 120.0 C23A C22A H22B 120.0 C22A C23A C18A 120.0 C22A C23A H23B 120.0 C18A C23A H23B 120.0 N2 C24 N1 179.7(4) N1 C25 H25A 109.5 N1 C25 H25B 109.5 H25A C25 H25B 109.5 N1 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Se1A C1 1.883(4) Se1A C18 1.901(6) Se1B C18A 1.921(9) Se1B C1 1.926(5) O1 C9 1.384(3) O1 C12 1.418(4) O2A C15 1.26(3) O2B C15 1.22(4) N1 C24 1.318(3) N1 C25 1.456(3) N1 C2 1.470(3) N2 C24 1.137(3) C1 C5 1.333(3) C1 C2 1.499(3) C2 C3 1.528(3) C2 H2 0.9800 C3 C4 1.562(3) C3 H3A 0.9700 C3 H3B 0.9700 C4 C13 1.492(3) C4 C17 1.501(3) C4 C5 1.548(3) C5 C6 1.488(3) C6 C11 1.385(3) C6 C7 1.389(3) C7 C8 1.378(3) C7 H7 0.9300 C8 C9 1.376(4) C8 H8 0.9300 C9 C10 1.364(4) C10 C11 1.397(3) C10 H10 0.9300 C11 H11 0.9300 C12 H12D 0.9600 C12 H12E 0.9600 C12 H12F 0.9600 C13 C14 1.328(4) C13 H13 0.9300 C14 C15 1.452(4) C14 H14 0.9300 C15 C16 1.447(4) C16 C17 1.328(3) C16 H16 0.9300 C17 H17 0.9300 C18 C19 1.3900 C18 C23 1.3900 C19 C20 1.3900 C19 H19A 0.9300 C20 C21 1.3900 C20 H20A 0.9300 C21 C22 1.3900 C21 H21A 0.9300 C22 C23 1.3900 C22 H22A 0.9300 C23 H23A 0.9300 C18A C19A 1.3900 C18A C23A 1.3900 C19A C20A 1.3900 C19A H19B 0.9300 C20A C21A 1.3900 C20A H20B 0.9300 C21A C22A 1.3900 C21A H21B 0.9300 C22A C23A 1.3900 C22A H22B 0.9300 C23A H23B 0.9300 C25 H25A 0.9600 C25 H25B 0.9600 C25 H25C 0.9600 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 C2 H2 N2 1_545 0.98 2.67 3.411(4) 132.4 yes C3 H3A O2A 3_766 0.97 2.58 3.55(3) 175.6 yes C3 H3A O2B 3_766 0.97 2.44 3.40(4) 167.8 yes C12 H12E O2A 3_676 0.96 2.61 3.36(3) 134.8 yes C19 H19A Se1A 2_645 0.93 3.04 3.876(8) 151.0 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 C18 Se1A C1 C5 -176.5(3) C18 Se1A C1 C2 3.1(5) C24 N1 C2 C1 30.3(3) C25 N1 C2 C1 -163.8(2) C24 N1 C2 C3 -85.8(3) C25 N1 C2 C3 80.2(3) C5 C1 C2 N1 -109.0(2) Se1A C1 C2 N1 71.3(3) Se1B C1 C2 N1 63.7(4) C5 C1 C2 C3 13.9(2) Se1A C1 C2 C3 -165.8(3) Se1B C1 C2 C3 -173.4(3) N1 C2 C3 C4 100.3(2) C1 C2 C3 C4 -20.6(2) C2 C3 C4 C13 139.8(2) C2 C3 C4 C17 -95.0(2) C2 C3 C4 C5 19.7(2) C2 C1 C5 C6 170.7(2) Se1A C1 C5 C6 -9.6(4) Se1B C1 C5 C6 -1.9(4) C2 C1 C5 C4 -1.2(3) Se1A C1 C5 C4 178.5(3) Se1B C1 C5 C4 -173.9(3) C13 C4 C5 C1 -129.8(2) C17 C4 C5 C1 106.9(2) C3 C4 C5 C1 -11.7(2) C13 C4 C5 C6 57.9(3) C17 C4 C5 C6 -65.4(3) C3 C4 C5 C6 175.99(19) C1 C5 C6 C11 125.9(3) C4 C5 C6 C11 -63.1(3) C1 C5 C6 C7 -55.1(3) C4 C5 C6 C7 115.9(2) C11 C6 C7 C8 1.2(4) C5 C6 C7 C8 -177.8(2) C6 C7 C8 C9 0.6(4) C7 C8 C9 C10 -2.1(4) C7 C8 C9 O1 177.6(2) C12 O1 C9 C10 -1.8(4) C12 O1 C9 C8 178.5(3) C8 C9 C10 C11 1.6(4) O1 C9 C10 C11 -178.0(2) C7 C6 C11 C10 -1.7(4) C5 C6 C11 C10 177.3(2) C9 C10 C11 C6 0.3(4) C17 C4 C13 C14 1.3(4) C5 C4 C13 C14 -119.9(3) C3 C4 C13 C14 127.4(3) C4 C13 C14 C15 1.8(5) C13 C14 C15 O2B -171.4(16) C13 C14 C15 O2A 168.6(13) C13 C14 C15 C16 -3.2(4) O2B C15 C16 C17 168.1(17) O2A C15 C16 C17 -171.0(13) C14 C15 C16 C17 1.3(4) C15 C16 C17 C4 2.0(4) C13 C4 C17 C16 -3.2(3) C5 C4 C17 C16 121.2(3) C3 C4 C17 C16 -128.0(3) C23 C18 C19 C20 0.0 Se1A C18 C19 C20 179.8(7) C18 C19 C20 C21 0.0 C19 C20 C21 C22 0.0 C20 C21 C22 C23 0.0 C21 C22 C23 C18 0.0 C19 C18 C23 C22 0.0 Se1A C18 C23 C22 -179.8(8) C23A C18A C19A C20A 0.0 Se1B C18A C19A C20A 176.7(11) C18A C19A C20A C21A 0.0 C19A C20A C21A C22A 0.0 C20A C21A C22A C23A 0.0 C21A C22A C23A C18A 0.0 C19A C18A C23A C22A 0.0 Se1B C18A C23A C22A -177.6(8) _cod_database_fobs_code 1557176