#------------------------------------------------------------------------------ #$Date: 2021-09-08 01:56:17 +0300 (Wed, 08 Sep 2021) $ #$Revision: 269037 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708228.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7708228 loop_ _publ_author_name 'Upadhyay, Aditya' 'Jha, Raushan Kumar' 'BATABYAL, MONOJIT' 'Dutta, Tanoy' 'Koner, Apurba Lal' 'Kumar, Sangit' _publ_section_title ; Janus-Faced Oxidant and Antioxidant Profiles of Organo Diselenides ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT01565F _journal_year 2021 _chemical_formula_sum 'C2.24 H1.92 N0.16 O0.32 Se0.16' _chemical_formula_weight 48.83 _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' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2021-08-20 deposited with the CCDC. 2021-09-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.71(3) _cell_angle_gamma 90 _cell_formula_units_Z 50 _cell_length_a 24.107(13) _cell_length_b 8.995(4) _cell_length_c 11.722(6) _cell_measurement_reflns_used 3539 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.67 _cell_measurement_theta_min 2.42 _cell_volume 2541(2) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1532 _diffrn_reflns_av_unetI/netI 0.1444 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 18783 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.507 _diffrn_reflns_theta_min 2.417 _exptl_absorpt_coefficient_mu 2.948 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_correction_T_min 0.5826 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.596 _exptl_crystal_description rod _exptl_crystal_F_000 1224 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.941 _refine_diff_density_min -1.001 _refine_diff_density_rms 0.163 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 163 _refine_ls_number_reflns 3869 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.1784 _refine_ls_R_factor_gt 0.0720 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+23.0918P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1128 _refine_ls_wR_factor_ref 0.1523 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1964 _reflns_number_total 3869 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01565f3.cif _cod_data_source_block shelx_CCDC1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7708228 _shelx_shelxl_version_number 2016/6 _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_res_file ; TITL F1_a.res in C2/c shelx.res created by SHELXL-2016/6 at 18:54:36 on 04-Sep-2018 CELL 0.71073 24.1069 8.9949 11.7219 90.000 91.708 90.000 ZERR 50.00 0.0129 0.0038 0.0057 0.000 0.031 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O SE UNIT 112 96 8 16 8 MERG 2 FMAP 2 PLAN 15 ACTA BOND $H L.S. 20 TEMP 20.00 WGHT 0.020700 23.091799 FVAR 0.24120 SE1 5 0.453506 0.544009 0.725211 11.00000 0.02420 0.03687 = 0.04455 -0.00646 -0.01208 0.00506 O002 4 0.301705 0.605976 0.760512 11.00000 0.03113 0.04919 = 0.02308 -0.00613 -0.00179 0.00716 AFIX 83 H002 2 0.327341 0.560157 0.732414 11.00000 -1.50000 AFIX 0 O1 4 0.122840 0.665573 0.461324 11.00000 0.02705 0.04804 = 0.04030 -0.00301 -0.00799 0.01172 N004 3 0.352024 0.448935 0.603345 11.00000 0.02015 0.02859 = 0.02277 0.00262 -0.00327 -0.00006 C005 1 0.396295 0.362257 0.562760 11.00000 0.02028 0.02838 = 0.02273 0.00258 -0.00145 0.00683 C006 1 0.260973 0.553312 0.575036 11.00000 0.02079 0.02949 = 0.02424 0.00692 0.00213 0.00047 C007 1 0.215919 0.567763 0.498465 11.00000 0.02534 0.03352 = 0.02157 0.00258 -0.00382 0.00126 AFIX 43 H007 2 0.217289 0.526093 0.425994 11.00000 -1.20000 AFIX 0 C008 1 0.388660 0.248375 0.482297 11.00000 0.02930 0.03333 = 0.03049 0.00272 -0.00442 0.00012 AFIX 43 H008 2 0.353529 0.228005 0.451246 11.00000 -1.20000 AFIX 0 C009 1 0.448752 0.389504 0.610848 11.00000 0.02935 0.02560 = 0.03067 -0.00021 -0.00625 -0.00143 C00A 1 0.434528 0.165986 0.449443 11.00000 0.03569 0.03154 = 0.03232 -0.00466 -0.00099 0.00978 AFIX 43 H00A 2 0.429903 0.089724 0.396438 11.00000 -1.20000 AFIX 0 C00B 1 0.168934 0.644751 0.530943 11.00000 0.01809 0.03042 = 0.03733 0.00298 -0.00103 0.00266 C00C 1 0.309549 0.473224 0.537140 11.00000 0.02412 0.03254 = 0.01778 0.00240 0.00035 0.00068 AFIX 43 H00C 2 0.309855 0.438440 0.462447 11.00000 -1.20000 AFIX 0 C00D 1 0.211773 0.694001 0.714214 11.00000 0.03235 0.04004 = 0.02066 -0.00573 0.00496 0.00339 AFIX 43 H00D 2 0.210358 0.737718 0.785966 11.00000 -1.20000 AFIX 0 C00E 1 0.258821 0.614939 0.683812 11.00000 0.02494 0.03507 = 0.02205 0.00444 -0.00005 0.00025 C00F 1 0.167756 0.707391 0.638849 11.00000 0.03269 0.03375 = 0.03606 0.00190 0.00640 0.00386 AFIX 43 H00F 2 0.136424 0.759491 0.660333 11.00000 -1.20000 AFIX 0 C00G 1 0.122340 0.598359 0.350940 11.00000 0.03091 0.05041 = 0.03196 0.00349 -0.00842 0.00974 AFIX 33 H00B 2 0.088020 0.621268 0.311142 11.00000 -1.50000 H00E 2 0.152765 0.636081 0.308558 11.00000 -1.50000 H00G 2 0.125899 0.492539 0.358907 11.00000 -1.50000 AFIX 0 C00H 1 0.485812 0.196221 0.494187 11.00000 0.02530 0.04798 = 0.04422 0.00136 0.00646 0.01347 AFIX 43 H00H 2 0.516076 0.141666 0.470128 11.00000 -1.20000 AFIX 0 C00I 1 0.493889 0.306747 0.574957 11.00000 0.02615 0.03879 = 0.04875 0.00173 -0.00801 0.00425 AFIX 43 H00I 2 0.529281 0.325781 0.605198 11.00000 -1.20000 AFIX 0 HKLF 4 REM F1_a.res in C2/c REM R1 = 0.0720 for 1964 Fo > 4sig(Fo) and 0.1784 for all 3869 data REM 163 parameters refined using 0 restraints END WGHT 0.0195 23.0096 REM Highest difference peak 0.941, deepest hole -1.001, 1-sigma level 0.163 Q1 1 0.4113 0.5461 0.7967 11.00000 0.05 0.94 Q2 1 0.4681 0.4093 0.6919 11.00000 0.05 0.74 Q3 1 0.4596 0.5047 0.6814 11.00000 0.05 0.73 Q4 1 0.4984 0.5475 0.6595 11.00000 0.05 0.71 Q5 1 0.4201 0.6509 0.7929 11.00000 0.05 0.71 Q6 1 0.4791 0.5479 0.5937 11.00000 0.05 0.68 Q7 1 0.4422 0.6814 0.7021 11.00000 0.05 0.67 Q8 1 0.5033 0.4771 0.7007 11.00000 0.05 0.66 Q9 1 0.4490 0.3227 0.6482 11.00000 0.05 0.64 Q10 1 0.4903 0.3799 0.4186 11.00000 0.05 0.64 Q11 1 0.4320 0.4307 0.7860 11.00000 0.05 0.63 Q12 1 0.3978 0.3359 0.6201 11.00000 0.05 0.59 Q13 1 0.5029 0.5875 0.7009 11.00000 0.05 0.59 Q14 1 0.5493 0.2334 0.7430 11.00000 0.05 0.59 Q15 1 0.2790 0.7703 0.7172 11.00000 0.05 0.58 ; _shelx_res_checksum 3833 _shelx_hkl_file ; 4 0 0 334.37 21.20 4 0 0 325.37 22.90 -4 0 0 324.57 21.00 -4 0 0 330.57 23.70 6 0 0 3.60 7.20 6 0 0 1.20 5.50 -6 0 0 12.90 8.60 -8 0 0 385.66 35.70 8 0 0 346.87 30.00 8 0 0 445.26 28.40 -10 0 0 1057.59 69.39 10 0 0 932.71 65.49 -12 0 0 2525.35 149.99 12 0 0 2583.44 146.79 12 0 0 2031.20 142.69 14 0 0 554.84 46.60 -14 0 0 566.04 52.39 16 0 0 95.19 23.90 16 0 0 119.79 29.30 -16 0 0 172.48 33.70 -18 0 0 653.93 66.79 18 0 0 665.23 57.99 20 0 0 888.61 74.69 -20 0 0 750.82 76.39 22 0 0 259.47 48.40 -22 0 0 264.17 54.79 24 0 0 340.67 66.29 -24 0 0 320.37 61.99 -26 0 0 72.69 42.80 -30 0 0 68.59 60.79 -32 0 0 190.48 86.89 -34 0 0 -138.39 86.09 1 -1 0 3463.85 210.58 -1 -1 0 4007.80 211.98 -1 -1 0 3965.40 211.08 1 1 0 3460.15 211.08 3 -1 0 1067.89 64.59 -3 -1 0 1235.98 67.59 3 -1 0 1150.68 66.89 -3 -1 0 1134.69 65.59 -3 1 0 1156.68 64.69 3 1 0 1153.28 67.09 3 1 0 1014.10 65.49 -3 1 0 1135.49 66.89 -5 -1 0 622.14 37.10 5 -1 0 606.34 39.70 -5 -1 0 671.03 40.70 5 1 0 594.64 39.50 5 1 0 591.84 37.30 -5 1 0 514.75 39.20 -7 -1 0 943.01 57.99 7 -1 0 965.30 61.39 -7 -1 0 1003.60 63.29 7 1 0 959.40 61.69 -7 1 0 921.01 62.09 9 -1 0 2264.27 132.69 -9 -1 0 2473.15 128.79 -9 -1 0 2034.70 133.79 9 1 0 2416.46 133.29 -9 1 0 1913.41 135.69 9 1 0 1982.30 127.69 11 -1 0 1684.73 96.59 -11 -1 0 1486.55 98.39 -11 -1 0 1459.25 90.19 11 -1 0 1368.26 89.69 11 1 0 1320.67 94.39 11 1 0 1536.75 90.69 -11 1 0 1564.74 98.19 -13 -1 0 932.81 57.09 -13 -1 0 946.41 67.49 13 -1 0 797.02 56.19 -13 1 0 894.41 65.89 13 1 0 738.23 56.49 15 -1 0 167.58 22.30 -15 -1 0 179.58 22.50 -15 -1 0 195.48 34.20 15 -1 0 165.68 26.30 -15 1 0 169.78 30.60 15 1 0 149.99 27.10 17 -1 0 18.50 14.70 17 -1 0 14.20 18.90 -17 -1 0 48.50 26.30 -17 1 0 -12.20 23.10 17 1 0 50.59 25.20 17 1 0 3.30 23.00 -19 -1 0 416.76 51.89 19 -1 0 351.56 43.80 19 1 0 261.57 38.60 19 1 0 416.46 49.80 -19 1 0 309.07 47.50 21 -1 0 2340.87 142.79 -21 -1 0 2057.99 149.19 -21 1 0 1910.41 146.09 21 1 0 1985.30 141.59 23 -1 0 78.29 38.40 -23 -1 0 62.19 41.80 -23 1 0 93.19 40.80 23 1 0 49.99 39.00 25 -1 0 229.28 50.69 -25 -1 0 119.89 54.59 -25 1 0 168.98 52.59 27 -1 0 -60.49 49.99 -27 1 0 -32.50 41.60 -29 -1 0 66.99 60.19 -29 1 0 73.19 63.89 -31 -1 0 206.58 80.89 -31 1 0 -88.59 65.39 -33 -1 0 -15.80 86.69 -33 1 0 -49.50 87.39 0 -2 0 1391.46 80.19 0 -2 0 1358.06 78.89 0 -2 0 1396.16 78.89 0 2 0 1366.56 80.39 -2 -2 0 72.39 7.80 -2 -2 0 65.99 8.10 2 -2 0 69.99 5.70 2 -2 0 72.29 6.80 2 2 0 69.39 7.50 -2 2 0 69.79 5.80 2 2 0 52.09 6.80 -4 -2 0 586.04 39.50 4 -2 0 601.64 39.20 4 -2 0 661.53 36.70 4 2 0 623.54 38.30 6 -2 0 307.47 20.40 -6 -2 0 343.17 27.10 -6 -2 0 328.57 23.10 6 -2 0 309.27 25.20 -6 2 0 295.87 20.50 -6 2 0 301.27 25.00 6 2 0 363.36 24.00 6 2 0 371.06 26.20 -8 -2 0 1613.94 104.69 8 -2 0 1645.94 103.19 -8 -2 0 1647.24 99.19 8 2 0 1752.42 103.79 -8 2 0 1659.73 103.49 8 2 0 1689.13 99.99 -8 2 0 1740.73 97.19 -10 -2 0 2332.07 137.19 -10 -2 0 2279.17 144.49 10 -2 0 2405.66 142.19 -10 2 0 2295.67 142.99 10 2 0 2137.49 141.29 10 2 0 2600.24 138.89 -10 2 0 2279.47 134.49 -12 -2 0 1249.57 76.99 -12 -2 0 1139.19 85.79 12 -2 0 1252.97 82.09 -12 2 0 1260.37 72.89 12 2 0 1213.38 82.09 -12 2 0 1222.08 84.19 -14 -2 0 232.88 27.20 14 -2 0 274.57 32.40 -14 -2 0 246.78 35.00 14 2 0 320.07 35.70 14 2 0 269.27 28.00 -14 2 0 288.27 36.30 -14 2 0 293.87 21.10 16 -2 0 20.80 16.80 16 -2 0 11.60 13.50 -16 -2 0 14.00 22.90 -16 -2 0 19.10 14.90 -16 2 0 1.70 20.50 16 2 0 7.80 23.60 -16 2 0 3.30 6.40 16 2 0 -7.90 17.00 -18 -2 0 8.00 17.10 18 -2 0 -23.60 22.90 -18 -2 0 6.50 23.60 18 -2 0 7.20 14.30 18 2 0 -31.70 26.70 18 2 0 1.30 20.00 -18 2 0 25.70 25.30 20 -2 0 655.33 61.79 -20 -2 0 665.43 73.89 20 2 0 607.34 60.69 -20 2 0 650.83 64.59 20 2 0 592.84 56.29 -22 -2 0 560.44 73.99 22 -2 0 676.03 67.59 -22 2 0 534.35 69.19 -22 2 0 532.05 41.00 22 2 0 520.65 61.49 -24 -2 0 39.00 44.60 24 -2 0 84.89 45.20 -24 2 0 72.79 17.70 -24 2 0 33.50 38.50 -26 -2 0 -37.90 49.99 26 -2 0 53.09 49.30 -26 2 0 19.20 27.50 -26 2 0 33.00 47.00 28 -2 0 47.40 56.59 -28 -2 0 -1.00 53.49 -28 2 0 -30.60 51.89 -28 2 0 26.30 18.20 -30 -2 0 188.48 78.39 -30 2 0 139.59 25.80 -30 2 0 -28.10 66.99 -32 -2 0 84.29 78.39 -32 2 0 125.69 26.90 -32 2 0 61.29 80.69 -34 -2 0 -127.99 84.29 -34 2 0 -25.30 28.30 -34 2 0 124.69 99.29 -1 -3 0 2725.83 155.78 1 -3 0 3017.80 154.18 -1 -3 0 2465.25 155.58 1 -3 0 2603.24 155.78 1 -3 0 2624.94 153.48 -1 -3 0 2797.92 154.18 -1 3 0 2694.03 153.78 1 3 0 2671.73 155.88 3 -3 0 65.79 9.10 -3 -3 0 76.59 10.80 3 -3 0 88.19 7.20 -3 -3 0 80.49 10.40 -3 3 0 85.39 7.70 3 3 0 82.49 10.00 -3 3 0 80.69 8.90 3 3 0 81.19 9.00 -3 3 0 67.69 7.00 3 3 0 87.79 9.30 5 -3 0 75.19 11.20 -5 -3 0 43.30 10.70 5 -3 0 58.49 6.60 -5 -3 0 42.60 9.30 -5 3 0 46.00 6.50 5 3 0 65.09 10.60 -5 3 0 62.89 6.60 5 3 0 72.09 10.90 7 -3 0 26.10 4.70 7 -3 0 26.40 10.30 -7 -3 0 29.50 10.90 -7 -3 0 34.10 12.10 -7 3 0 37.60 10.30 7 3 0 37.60 10.10 7 3 0 42.70 10.40 -7 3 0 28.60 6.20 -7 3 0 26.80 5.10 9 -3 0 1214.48 79.69 -9 -3 0 1302.07 76.49 -9 -3 0 1286.27 82.99 9 3 0 1264.57 77.29 -9 3 0 1224.98 80.39 9 3 0 1171.08 81.59 -9 3 0 1244.48 73.29 -11 -3 0 1042.10 69.19 -11 -3 0 882.91 58.39 11 -3 0 852.81 62.59 11 3 0 939.01 60.49 11 3 0 912.21 63.39 -11 3 0 830.52 63.79 -11 3 0 879.21 54.59 -13 -3 0 245.28 34.10 13 -3 0 274.17 31.30 -13 -3 0 260.47 26.40 -13 3 0 242.08 19.50 13 3 0 219.08 28.90 15 -3 0 -0.20 19.20 -15 -3 0 47.10 23.60 -15 -3 0 16.70 18.90 15 3 0 41.90 24.00 -15 3 0 17.20 21.90 -15 3 0 12.50 7.10 15 3 0 0.70 11.70 15 3 0 -4.10 16.80 17 -3 0 105.89 27.40 -17 -3 0 65.39 31.90 -17 -3 0 145.29 28.10 -17 3 0 102.99 14.70 -17 3 0 115.19 28.50 17 3 0 103.39 28.50 17 3 0 96.89 31.80 19 -3 0 52.29 20.30 -19 -3 0 102.29 25.60 -19 -3 0 71.39 36.10 19 -3 0 12.30 33.40 -19 3 0 65.19 12.30 -19 3 0 67.79 32.90 19 3 0 64.19 29.70 19 3 0 102.99 37.80 -21 -3 0 39.80 31.90 21 -3 0 56.39 34.10 -21 -3 0 60.69 26.00 -21 3 0 31.40 31.90 21 3 0 53.09 32.20 21 3 0 -41.10 41.60 -21 3 0 34.90 12.70 -23 -3 0 127.69 50.49 23 -3 0 116.99 42.90 -23 3 0 157.08 23.60 -25 -3 0 45.70 46.50 25 -3 0 -30.70 46.10 -25 3 0 6.10 44.70 -25 3 0 67.09 21.20 27 -3 0 47.00 58.39 -27 -3 0 -62.29 51.79 -27 3 0 24.00 46.90 -27 3 0 43.60 17.70 -29 -3 0 57.79 68.69 -29 3 0 83.49 21.90 -29 3 0 -6.90 62.49 -31 -3 0 91.19 72.49 -31 3 0 -50.69 84.39 -31 3 0 61.79 25.60 -33 -3 0 108.79 84.59 -33 3 0 -68.29 90.29 -33 3 0 -12.20 28.50 0 -4 0 7.40 4.70 0 -4 0 6.60 4.50 0 -4 0 5.00 6.10 0 -4 0 4.40 3.70 0 4 0 6.40 5.20 -2 -4 0 246.98 19.30 -2 -4 0 233.18 16.40 2 -4 0 222.78 15.90 2 -4 0 219.28 17.20 2 -4 0 205.88 19.10 -2 -4 0 229.18 19.40 2 4 0 231.88 19.50 -2 4 0 233.08 15.90 4 -4 0 65.59 7.70 4 -4 0 83.59 10.60 -4 -4 0 81.29 13.80 -4 -4 0 75.79 13.00 -4 4 0 55.69 7.60 4 4 0 71.29 10.30 -4 4 0 51.39 7.90 4 4 0 60.09 11.00 -4 4 0 67.49 8.40 6 -4 0 38.70 10.50 6 -4 0 46.90 7.10 -6 -4 0 50.09 12.70 -6 -4 0 35.50 12.40 6 4 0 48.00 9.80 -6 4 0 51.39 7.30 -6 4 0 34.50 6.40 6 4 0 50.09 11.30 -8 -4 0 88.09 17.10 -8 -4 0 99.29 19.70 8 -4 0 64.99 9.40 8 -4 0 96.69 17.60 -8 4 0 90.19 16.00 8 4 0 95.39 16.40 -8 4 0 103.49 10.70 -8 4 0 95.49 10.00 10 -4 0 195.18 24.50 -10 -4 0 192.28 28.70 10 -4 0 161.08 14.40 -10 -4 0 182.78 22.50 -10 4 0 150.08 14.60 -10 4 0 181.98 22.80 10 4 0 182.28 22.40 10 4 0 156.08 23.50 -10 4 0 180.68 15.40 -12 -4 0 130.19 21.50 -12 -4 0 137.39 28.50 12 -4 0 101.79 22.10 -12 4 0 100.89 11.80 12 4 0 94.49 23.10 -12 4 0 114.69 22.90 12 4 0 126.29 22.90 -14 -4 0 9.60 14.60 -14 -4 0 4.90 23.10 14 -4 0 5.70 17.80 14 4 0 -1.20 22.10 14 4 0 -20.40 17.70 -14 4 0 14.90 20.40 14 4 0 -8.20 10.20 -14 4 0 9.80 7.00 -16 -4 0 48.10 22.80 -16 -4 0 28.60 27.20 16 -4 0 6.00 19.30 16 4 0 -15.40 28.00 -16 4 0 -11.90 22.80 16 4 0 -20.10 14.20 16 4 0 -0.80 22.40 -16 4 0 16.40 7.00 -18 -4 0 34.50 29.50 18 -4 0 67.39 25.30 -18 -4 0 56.09 26.70 -18 4 0 16.80 28.30 18 4 0 -3.30 24.60 18 4 0 68.99 37.20 -18 4 0 40.70 10.90 20 -4 0 130.69 35.60 -20 -4 0 134.49 41.70 -20 -4 0 134.99 31.70 20 -4 0 170.58 47.20 -20 4 0 109.89 17.10 20 4 0 36.20 36.60 22 -4 0 147.89 43.40 -22 -4 0 200.68 39.50 -22 -4 0 196.38 63.19 -22 4 0 125.89 19.70 -24 -4 0 -4.40 30.50 -24 -4 0 -12.00 47.70 -24 4 0 -8.60 45.20 -24 4 0 1.70 24.90 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-50.89 72.49 -12 -2 -15 36.40 21.40 -12 2 -15 8.10 22.60 -12 2 -15 21.60 73.29 -12 2 -15 34.90 20.80 -13 -3 15 -12.50 52.69 -13 -3 15 -35.50 57.59 13 3 -15 9.80 22.30 -11 -3 15 60.09 47.00 -11 -3 15 -18.70 62.09 11 3 -15 8.00 19.40 -9 -3 15 -59.49 50.69 -9 -3 15 100.59 42.40 9 3 -15 1.30 17.50 -7 -3 15 -11.30 39.90 -7 -3 15 -12.10 51.79 7 3 -15 30.00 17.70 5 -3 -15 -63.09 32.70 -5 -3 15 124.99 62.79 -5 -3 15 -61.59 42.20 5 3 -15 -13.10 34.20 5 3 -15 11.90 17.20 -3 -3 15 -51.69 37.90 3 -3 -15 -25.60 35.90 3 3 -15 8.50 35.50 3 3 -15 15.50 17.40 -1 -3 15 3.70 36.70 1 -3 -15 94.69 42.20 1 -3 -15 49.10 16.00 1 3 -15 36.70 41.80 1 3 -15 43.10 19.30 -1 -3 -15 16.10 44.50 1 -3 15 -18.90 34.50 -1 -3 -15 -9.80 15.20 -1 3 -15 -23.00 44.30 -1 3 -15 18.90 15.70 -3 -3 -15 155.68 50.89 -3 -3 -15 64.79 20.00 3 -3 15 17.60 38.00 -3 3 -15 125.99 50.99 -3 3 -15 35.90 15.60 -5 -3 -15 3.40 19.30 -5 -3 -15 26.50 52.09 -5 3 -15 63.49 54.09 -5 3 -15 -9.00 16.50 7 -3 15 -9.70 35.90 -7 -3 -15 82.79 59.99 -7 3 -15 39.00 52.79 -7 3 -15 -10.10 17.90 -9 -3 -15 46.90 60.79 9 -3 15 -31.20 40.00 -9 3 -15 9.20 19.30 -9 3 -15 6.50 58.69 -9 3 -15 36.00 19.00 -11 -3 -15 -25.80 71.79 -11 3 -15 62.69 22.40 -11 3 -15 -25.40 63.39 -10 -4 15 33.20 59.19 -10 -4 15 -75.69 50.39 10 4 -15 24.40 21.60 -8 -4 15 32.20 51.09 -8 -4 15 -31.90 48.80 8 4 -15 11.00 18.70 -6 -4 15 69.29 48.20 -6 -4 15 63.39 48.20 -4 -4 15 -9.20 48.70 4 -4 -15 -34.80 36.80 4 4 -15 -10.00 15.40 4 4 -15 -64.19 40.10 -2 -4 15 -45.60 43.90 2 -4 -15 10.40 39.60 2 4 -15 -19.90 44.30 2 4 -15 18.90 18.60 0 -4 -15 48.70 44.20 0 -4 15 -47.80 42.10 0 4 -15 70.59 45.20 0 4 -15 -0.30 15.70 -2 -4 -15 -45.70 45.30 2 -4 15 -42.40 41.50 -2 -4 -15 54.79 20.00 -2 4 -15 61.99 44.70 -2 4 -15 36.90 17.60 4 -4 15 14.70 40.20 -4 -4 -15 29.90 19.60 -4 -4 -15 117.59 56.89 -4 4 -15 66.49 19.80 -4 4 -15 46.90 49.80 6 -4 15 -32.50 40.10 -6 -4 -15 2.60 55.39 -6 4 -15 24.70 18.00 -6 4 -15 43.70 51.39 8 -4 15 -19.50 44.40 -8 -4 -15 -22.30 61.29 -8 4 -15 66.09 59.09 -8 4 -15 -12.20 27.80 -8 4 -15 -26.20 20.70 -10 -4 -15 73.09 67.99 -10 4 -15 -5.70 19.20 -10 4 -15 4.10 57.99 -10 4 -15 29.60 23.30 -7 -5 15 -51.49 55.29 -7 -5 15 63.19 57.49 7 5 -15 49.40 21.70 -5 -5 15 -78.69 56.39 -5 -5 15 27.00 54.89 5 5 -15 32.80 20.40 3 -5 -15 -16.00 38.50 -3 -5 15 -0.10 50.19 -3 -5 15 -7.00 53.99 3 5 -15 -62.99 41.40 3 5 -15 -8.60 18.20 1 -5 -15 138.79 44.30 -1 -5 15 20.40 51.69 1 5 -15 91.09 23.40 1 5 -15 159.58 55.69 1 -5 15 71.39 49.60 -1 -5 -15 49.40 46.80 -1 5 -15 78.29 51.69 -3 -5 -15 -0.30 49.30 3 -5 15 32.70 45.50 -3 5 -15 -7.70 57.89 -3 5 -15 -6.60 22.80 5 -5 15 81.29 47.50 -5 -5 -15 24.40 20.40 -5 -5 -15 84.29 57.19 -5 5 -15 84.19 24.90 -5 5 -15 -30.60 62.99 10 0 -16 29.90 20.60 -10 0 16 -81.79 51.49 -8 0 16 -106.59 59.69 6 0 -16 1.20 15.80 -4 0 16 22.30 56.39 4 0 -16 -11.40 37.50 4 0 -16 15.10 15.90 2 0 -16 -13.80 14.60 2 0 -16 26.60 43.50 0 0 -16 -9.60 16.10 0 0 -16 34.10 46.00 -2 0 -16 73.59 19.60 -2 0 -16 67.69 50.89 -4 0 -16 98.09 60.59 -6 0 -16 -29.60 51.69 -6 0 -16 13.40 20.00 -8 0 -16 -11.80 20.30 -9 -1 16 -7.40 60.49 -9 1 16 37.00 62.79 9 1 -16 45.30 19.40 -7 -1 16 16.50 46.70 -7 1 16 -13.80 59.79 7 1 -16 42.70 19.10 -5 -1 16 0.00 53.49 5 -1 -16 -0.30 17.60 5 -1 -16 -57.89 38.00 -5 1 16 12.50 45.00 5 1 -16 -11.70 35.30 5 1 -16 18.00 16.60 3 -1 -16 13.50 16.60 3 -1 -16 -37.40 40.80 3 1 -16 35.20 17.00 3 1 -16 -17.00 41.20 1 -1 -16 39.80 45.60 1 -1 -16 29.40 16.40 1 1 -16 5.90 42.10 1 1 -16 24.00 15.70 -1 -1 -16 76.59 50.99 -1 -1 -16 30.80 17.50 -1 1 -16 0.70 54.99 -1 1 -16 51.69 18.60 -3 -1 -16 36.30 54.29 -3 -1 -16 69.29 21.20 -3 1 -16 29.60 51.79 -3 1 -16 44.70 18.20 -5 -1 -16 52.59 19.40 -5 -1 -16 -52.29 54.39 -5 1 -16 76.59 60.09 -5 1 -16 15.50 19.50 -7 -1 -16 24.70 21.90 -7 -1 -16 -93.99 53.49 -7 1 -16 26.80 18.70 -7 1 -16 -9.50 58.69 -8 -2 16 -91.89 64.09 8 2 -16 5.60 19.40 6 2 -16 3.80 18.80 -4 -2 16 -41.10 56.29 4 -2 -16 -3.30 43.50 4 2 -16 4.70 16.90 4 2 -16 63.19 42.20 2 -2 -16 60.69 46.60 2 -2 -16 28.80 17.60 2 2 -16 2.80 17.40 2 2 -16 -9.30 42.40 0 -2 -16 16.20 15.80 0 -2 -16 33.90 53.99 0 2 -16 5.20 18.70 0 2 -16 0.70 43.60 -2 -2 -16 31.20 58.29 -2 -2 -16 32.50 18.50 -2 2 -16 42.70 19.50 -2 2 -16 36.80 61.29 -4 -2 -16 93.39 65.09 -4 -2 -16 7.70 19.20 -4 2 -16 -1.30 55.29 -4 2 -16 34.70 18.10 -6 -2 -16 22.10 20.40 -6 -2 -16 -28.10 54.49 -6 2 -16 72.59 63.19 -6 2 -16 41.00 20.40 -7 -3 16 -18.80 64.99 -5 -3 16 65.49 60.89 3 -3 -16 98.69 49.99 -3 -3 16 -21.60 49.60 3 3 -16 33.90 20.00 3 3 -16 -3.00 46.00 1 -3 -16 64.29 48.80 1 3 -16 63.39 42.40 1 3 -16 7.70 18.40 -1 -3 -16 -16.90 50.99 -1 -3 -16 28.10 19.10 -1 3 -16 38.00 19.20 -1 3 -16 73.09 59.99 -3 -3 -16 30.70 18.10 -3 -3 -16 -61.19 56.49 -3 3 -16 60.19 54.09 -3 3 -16 -6.40 17.40 -5 -3 -16 -52.09 68.39 -5 -3 -16 -0.10 20.50 -5 3 -16 0.70 17.00 -5 3 -16 90.29 61.29 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 8745 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_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Se1 Se 0.45351(2) 0.54401(6) 0.72521(5) 0.03547(19) Uani 1 1 d . . . . . O002 O 0.30171(16) 0.6060(4) 0.7605(3) 0.0345(9) Uani 1 1 d . . . . . H002 H 0.327341 0.560157 0.732414 0.052 Uiso 1 1 calc R U . . . O1 O 0.12284(16) 0.6656(4) 0.4613(3) 0.0386(10) Uani 1 1 d . . . . . N004 N 0.35202(17) 0.4489(5) 0.6033(3) 0.0239(9) Uani 1 1 d . . . . . C005 C 0.3963(2) 0.3623(6) 0.5628(4) 0.0238(11) Uani 1 1 d . . . . . C006 C 0.2610(2) 0.5533(6) 0.5750(4) 0.0248(11) Uani 1 1 d . . . . . C007 C 0.2159(2) 0.5678(6) 0.4985(4) 0.0269(11) Uani 1 1 d . . . . . H007 H 0.217289 0.526093 0.425994 0.032 Uiso 1 1 calc R U . . . C008 C 0.3887(2) 0.2484(6) 0.4823(4) 0.0311(12) Uani 1 1 d . . . . . H008 H 0.353529 0.228005 0.451246 0.037 Uiso 1 1 calc R U . . . C009 C 0.4488(2) 0.3895(6) 0.6108(4) 0.0287(12) Uani 1 1 d . . . . . C00A C 0.4345(2) 0.1660(6) 0.4494(5) 0.0332(13) Uani 1 1 d . . . . . H00A H 0.429903 0.089724 0.396438 0.040 Uiso 1 1 calc R U . . . C00B C 0.1689(2) 0.6448(6) 0.5309(5) 0.0286(12) Uani 1 1 d . . . . . C00C C 0.3095(2) 0.4732(6) 0.5371(4) 0.0248(11) Uani 1 1 d . . . . . H00C H 0.309855 0.438440 0.462447 0.030 Uiso 1 1 calc R U . . . C00D C 0.2118(2) 0.6940(6) 0.7142(4) 0.0309(13) Uani 1 1 d . . . . . H00D H 0.210358 0.737718 0.785966 0.037 Uiso 1 1 calc R U . . . C00E C 0.2588(2) 0.6149(6) 0.6838(4) 0.0274(12) Uani 1 1 d . . . . . C00F C 0.1678(2) 0.7074(6) 0.6388(5) 0.0341(13) Uani 1 1 d . . . . . H00F H 0.136424 0.759491 0.660333 0.041 Uiso 1 1 calc R U . . . C00G C 0.1223(2) 0.5984(7) 0.3509(4) 0.0379(14) Uani 1 1 d . . . . . H00B H 0.088020 0.621268 0.311142 0.057 Uiso 1 1 calc R U . . . H00E H 0.152765 0.636081 0.308558 0.057 Uiso 1 1 calc R U . . . H00G H 0.125899 0.492539 0.358907 0.057 Uiso 1 1 calc R U . . . C00H C 0.4858(2) 0.1962(7) 0.4942(5) 0.0391(14) Uani 1 1 d . . . . . H00H H 0.516076 0.141666 0.470128 0.047 Uiso 1 1 calc R U . . . C00I C 0.4939(2) 0.3067(6) 0.5750(5) 0.0381(14) Uani 1 1 d . . . . . H00I H 0.529281 0.325781 0.605198 0.046 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se1 0.0242(3) 0.0369(3) 0.0446(3) -0.0065(3) -0.0121(2) 0.0051(3) O002 0.031(2) 0.049(2) 0.0231(18) -0.0061(17) -0.0018(17) 0.0072(18) O1 0.027(2) 0.048(2) 0.040(2) -0.0030(19) -0.0080(19) 0.0117(18) N004 0.020(2) 0.029(2) 0.023(2) 0.0026(18) -0.0033(17) -0.0001(19) C005 0.020(3) 0.028(3) 0.023(2) 0.003(2) -0.001(2) 0.007(2) C006 0.021(3) 0.029(3) 0.024(2) 0.007(2) 0.002(2) 0.000(2) C007 0.025(3) 0.034(3) 0.022(2) 0.003(2) -0.004(2) 0.001(2) C008 0.029(3) 0.033(3) 0.030(3) 0.003(2) -0.004(2) 0.000(2) C009 0.029(3) 0.026(3) 0.031(3) 0.000(2) -0.006(2) -0.001(2) C00A 0.036(4) 0.032(3) 0.032(3) -0.005(2) -0.001(3) 0.010(2) C00B 0.018(3) 0.030(3) 0.037(3) 0.003(2) -0.001(2) 0.003(2) C00C 0.024(3) 0.033(3) 0.018(2) 0.002(2) 0.000(2) 0.001(2) C00D 0.032(3) 0.040(3) 0.021(2) -0.006(2) 0.005(2) 0.003(3) C00E 0.025(3) 0.035(3) 0.022(2) 0.004(2) 0.000(2) 0.000(2) C00F 0.033(4) 0.034(3) 0.036(3) 0.002(2) 0.006(3) 0.004(3) C00G 0.031(4) 0.050(4) 0.032(3) 0.003(3) -0.008(3) 0.010(3) C00H 0.025(4) 0.048(4) 0.044(3) 0.001(3) 0.006(3) 0.013(3) C00I 0.026(3) 0.039(3) 0.049(4) 0.002(3) -0.008(3) 0.004(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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C009 Se1 Se1 102.28(17) . 2_656 ? C00E O002 H002 109.5 . . ? C00B O1 C00G 117.8(4) . . ? C00C N004 C005 119.1(4) . . ? C009 C005 C008 120.1(5) . . ? C009 C005 N004 116.9(5) . . ? C008 C005 N004 122.9(5) . . ? C00E C006 C007 120.2(5) . . ? C00E C006 C00C 121.9(5) . . ? C007 C006 C00C 117.9(4) . . ? C00B C007 C006 119.7(5) . . ? C00B C007 H007 120.1 . . ? C006 C007 H007 120.1 . . ? C00A C008 C005 119.0(5) . . ? C00A C008 H008 120.5 . . ? C005 C008 H008 120.5 . . ? C005 C009 C00I 119.5(5) . . ? C005 C009 Se1 116.3(4) . . ? C00I C009 Se1 124.3(4) . . ? C00H C00A C008 120.5(5) . . ? C00H C00A H00A 119.7 . . ? C008 C00A H00A 119.7 . . ? O1 C00B C00F 116.7(5) . . ? O1 C00B C007 123.9(5) . . ? C00F C00B C007 119.4(5) . . ? N004 C00C C006 122.3(4) . . ? N004 C00C H00C 118.9 . . ? C006 C00C H00C 118.9 . . ? C00F C00D C00E 120.1(5) . . ? C00F C00D H00D 119.9 . . ? C00E C00D H00D 119.9 . . ? O002 C00E C006 122.4(5) . . ? O002 C00E C00D 118.2(5) . . ? C006 C00E C00D 119.3(5) . . ? C00D C00F C00B 121.2(5) . . ? C00D C00F H00F 119.4 . . ? C00B C00F H00F 119.4 . . ? O1 C00G H00B 109.5 . . ? O1 C00G H00E 109.5 . . ? H00B C00G H00E 109.5 . . ? O1 C00G H00G 109.5 . . ? H00B C00G H00G 109.5 . . ? H00E C00G H00G 109.5 . . ? C00A C00H C00I 121.1(5) . . ? C00A C00H H00H 119.4 . . ? C00I C00H H00H 119.4 . . ? C00H C00I C009 119.7(6) . . ? C00H C00I H00I 120.1 . . ? C009 C00I H00I 120.1 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Se1 C009 1.932(5) . ? Se1 Se1 2.2989(17) 2_656 ? O002 C00E 1.352(6) . ? O002 H002 0.8200 . ? O1 C00B 1.372(6) . ? O1 C00G 1.428(6) . ? N004 C00C 1.285(6) . ? N004 C005 1.415(6) . ? C005 C009 1.391(7) . ? C005 C008 1.401(7) . ? C006 C00E 1.393(7) . ? C006 C007 1.394(7) . ? C006 C00C 1.456(7) . ? C007 C00B 1.390(7) . ? C007 H007 0.9300 . ? C008 C00A 1.395(7) . ? C008 H008 0.9300 . ? C009 C00I 1.394(8) . ? C00A C00H 1.356(8) . ? C00A H00A 0.9300 . ? C00B C00F 1.386(7) . ? C00C H00C 0.9300 . ? C00D C00F 1.366(8) . ? C00D C00E 1.394(7) . ? C00D H00D 0.9300 . ? C00F H00F 0.9300 . ? C00G H00B 0.9600 . ? C00G H00E 0.9600 . ? C00G H00G 0.9600 . ? C00H C00I 1.383(8) . ? C00H H00H 0.9300 . ? C00I H00I 0.9300 . ?