#------------------------------------------------------------------------------ #$Date: 2021-09-08 01:56:17 +0300 (Wed, 08 Sep 2021) $ #$Revision: 269037 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708231.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_7708231 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 'C30 H28 N2 O2 Se2' _chemical_formula_weight 606.46 _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _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 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 12.7891(7) _cell_length_b 97.971(7) _cell_length_c 8.3096(5) _cell_measurement_reflns_used 8589 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.70 _cell_measurement_theta_min 2.93 _cell_volume 10411.6(11) _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-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _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 0.0652 _diffrn_reflns_av_unetI/netI 0.0879 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 138 _diffrn_reflns_limit_k_min -134 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 26090 _diffrn_reflns_point_group_measured_fraction_full 0.936 _diffrn_reflns_point_group_measured_fraction_max 0.908 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.045 _diffrn_reflns_theta_min 2.495 _exptl_absorpt_coefficient_mu 2.872 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_correction_T_min 0.5972 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour rectangle _exptl_crystal_density_diffrn 1.548 _exptl_crystal_description yellow _exptl_crystal_F_000 4896 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.549 _refine_diff_density_min -0.443 _refine_diff_density_rms 0.092 _refine_ls_abs_structure_details ; Flack x determined using 1524 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.027(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 331 _refine_ls_number_reflns 6937 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0965 _refine_ls_R_factor_gt 0.0498 _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^)+(0.0284P)^2^+3.2372P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0752 _refine_ls_wR_factor_ref 0.0847 _reflns_Friedel_coverage 0.712 _reflns_Friedel_fraction_full 0.865 _reflns_Friedel_fraction_max 0.806 _reflns_number_gt 4808 _reflns_number_total 6937 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01565f3.cif _cod_data_source_block shelx_CCDC4 _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_database_code 7708231 _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 FINAL_a.res in Fdd2 shelx.res created by SHELXL-2016/6 at 14:27:06 on 26-Jun-2019 CELL 0.71073 12.7891 97.9705 8.3096 90.000 90.000 90.000 ZERR 16.00 0.0007 0.0066 0.0005 0.000 0.000 0.000 LATT -4 SYMM - X, - Y, Z SYMM 1/4 + X, 1/4 - Y, 1/4 + Z SYMM 1/4 - X, 1/4 + Y, 1/4 + Z SFAC C H N O SE UNIT 480 448 32 32 32 MERG 2 FMAP 2 PLAN 2 ACTA BOND $H L.S. 10 TEMP 20.00 WGHT 0.028400 3.237200 FVAR 0.10565 SE01 5 0.445768 0.440857 0.849374 11.00000 0.04234 0.02940 = 0.03958 -0.00066 -0.02164 -0.00147 SE02 5 0.535824 0.434221 0.616243 11.00000 0.02699 0.03534 = 0.05181 0.00512 -0.01331 0.00333 O003 4 0.389282 0.401283 0.534831 11.00000 0.03996 0.03086 = 0.05371 0.01003 0.00072 0.01010 AFIX 147 H003 2 0.401964 0.409246 0.511517 11.00000 -1.50000 AFIX 0 N004 3 0.238162 0.449841 0.693655 11.00000 0.03172 0.01713 = 0.02560 -0.00350 -0.00259 0.00202 N005 3 0.355890 0.425247 0.394594 11.00000 0.02566 0.02650 = 0.02740 -0.00139 0.00243 0.00516 O006 4 0.318289 0.474811 0.698249 11.00000 0.06192 0.02497 = 0.04082 0.00002 -0.01662 -0.00923 AFIX 147 H006 2 0.313917 0.466674 0.720331 11.00000 -1.50000 AFIX 0 C007 1 0.233473 0.436122 0.745155 11.00000 0.03233 0.01835 = 0.01962 -0.00195 0.00197 0.00399 C02 1 0.147192 0.427585 0.722561 11.00000 0.02733 0.02083 = 0.02382 -0.00218 0.00361 0.00384 AFIX 43 H02 2 0.087791 0.431181 0.673875 11.00000 -1.20000 AFIX 0 C01 1 0.340181 0.447096 0.244369 11.00000 0.02928 0.02612 = 0.02605 -0.00002 0.00073 0.00140 AFIX 43 H01 2 0.288768 0.443348 0.178710 11.00000 -1.20000 AFIX 0 C00A 1 0.368719 0.460588 0.219489 11.00000 0.03852 0.02502 = 0.02228 0.00249 0.01215 0.00979 C00B 1 0.385015 0.438816 0.363694 11.00000 0.02882 0.01872 = 0.02945 0.00262 0.00803 0.00719 C00C 1 0.233426 0.408666 0.849420 11.00000 0.05504 0.02037 = 0.02360 0.00064 0.00354 0.00300 C00D 1 0.320591 0.430427 0.823514 11.00000 0.03772 0.02798 = 0.01815 -0.00476 -0.00466 -0.00021 C00E 1 0.269356 0.420356 0.344808 11.00000 0.03733 0.02444 = 0.03344 0.00120 -0.00283 0.00528 AFIX 43 H00E 2 0.224079 0.426062 0.288735 11.00000 -1.20000 AFIX 0 C00F 1 0.238403 0.406350 0.371520 11.00000 0.03518 0.02241 = 0.02771 -0.00181 0.00056 -0.00091 C00G 1 0.146027 0.414007 0.769344 11.00000 0.04016 0.02098 = 0.02718 -0.00551 0.01367 -0.00097 C00H 1 0.317903 0.417020 0.877063 11.00000 0.05041 0.02502 = 0.02497 0.00696 -0.01108 0.00583 AFIX 43 H00H 2 0.374963 0.413580 0.933354 11.00000 -1.20000 AFIX 0 C00I 1 0.245586 0.478024 0.586812 11.00000 0.03803 0.02444 = 0.02188 -0.00342 -0.00235 0.00154 C00J 1 0.181937 0.453813 0.576083 11.00000 0.03068 0.02051 = 0.03809 -0.00162 -0.00545 -0.00366 AFIX 43 H00J 2 0.141404 0.447403 0.522034 11.00000 -1.20000 AFIX 0 C00K 1 0.107184 0.472109 0.404035 11.00000 0.03413 0.02769 = 0.03516 0.00439 -0.00668 0.00035 AFIX 43 H00K 2 0.063586 0.465614 0.357575 11.00000 -1.20000 AFIX 0 C00L 1 0.178421 0.467995 0.522592 11.00000 0.02925 0.01795 = 0.03149 -0.00073 0.00246 0.00349 C00M 1 0.447084 0.466403 0.315829 11.00000 0.03506 0.02291 = 0.04144 0.00263 0.01230 0.00194 C00N 1 0.299077 0.397384 0.463236 11.00000 0.03975 0.02677 = 0.02701 0.00109 0.00986 0.00471 C00O 1 0.099802 0.485430 0.354413 11.00000 0.04062 0.02681 = 0.03663 0.01107 0.00334 0.00987 AFIX 43 H00O 2 0.050702 0.487944 0.277362 11.00000 -1.20000 AFIX 0 C00P 1 0.266643 0.383949 0.483079 11.00000 0.05182 0.02374 = 0.04310 0.00114 0.00922 0.00930 AFIX 43 H00P 2 0.306928 0.377956 0.543816 11.00000 -1.20000 AFIX 0 C00Q 1 0.144906 0.401439 0.305564 11.00000 0.05747 0.02788 = 0.03761 0.00091 -0.00611 -0.00537 AFIX 43 H00Q 2 0.102966 0.407358 0.246505 11.00000 -1.20000 AFIX 0 C00R 1 0.314729 0.468953 0.092551 11.00000 0.05201 0.03406 = 0.04268 0.01056 -0.00067 0.00682 AFIX 137 H00A 2 0.279578 0.476513 0.142313 11.00000 -1.50000 H00B 2 0.264628 0.463377 0.037058 11.00000 -1.50000 H00C 2 0.365512 0.472310 0.017237 11.00000 -1.50000 AFIX 0 C00S 1 0.238504 0.491315 0.533385 11.00000 0.05711 0.02019 = 0.02921 -0.00158 0.00100 -0.00695 AFIX 43 H00S 2 0.283631 0.497878 0.574811 11.00000 -1.20000 AFIX 0 C00T 1 0.494179 0.458196 0.431113 11.00000 0.02583 0.02662 = 0.04354 -0.00176 -0.00087 -0.00195 AFIX 43 H00T 2 0.547619 0.461848 0.493620 11.00000 -1.20000 AFIX 0 C00U 1 0.165644 0.495006 0.419688 11.00000 0.05819 0.01635 = 0.03221 0.00137 0.00846 0.00277 AFIX 43 H00U 2 0.160960 0.504059 0.386794 11.00000 -1.20000 AFIX 0 C00V 1 0.175428 0.379468 0.413511 11.00000 0.06696 0.01918 = 0.04068 -0.00378 0.01530 -0.00753 AFIX 43 H00V 2 0.155494 0.370404 0.426318 11.00000 -1.20000 AFIX 0 C00W 1 0.464776 0.444880 0.456294 11.00000 0.02266 0.02708 = 0.03698 -0.00325 0.00290 0.00697 C00X 1 0.113124 0.388093 0.325507 11.00000 0.05534 0.03280 = 0.04352 -0.00909 -0.00242 -0.01375 AFIX 43 H00X 2 0.050915 0.385010 0.280368 11.00000 -1.20000 AFIX 0 C00Y 1 0.478501 0.481290 0.298179 11.00000 0.05148 0.03039 = 0.04955 -0.00028 0.01168 -0.00645 AFIX 137 H00D 2 0.496993 0.483091 0.188242 11.00000 -1.50000 H00F 2 0.537384 0.483158 0.366362 11.00000 -1.50000 H00G 2 0.420970 0.487024 0.328784 11.00000 -1.50000 AFIX 0 C00Z 1 0.236522 0.393903 0.903286 11.00000 0.07951 0.02335 = 0.05194 0.00803 -0.00740 0.00282 AFIX 137 H00I 2 0.299974 0.392247 0.961839 11.00000 -1.50000 H00L 2 0.233992 0.388045 0.810757 11.00000 -1.50000 H00M 2 0.177561 0.392060 0.971405 11.00000 -1.50000 AFIX 0 C010 1 0.054678 0.405079 0.730182 11.00000 0.04532 0.02050 = 0.04967 -0.00253 0.01353 -0.00251 AFIX 137 H01A 2 -0.000698 0.410539 0.686153 11.00000 -1.50000 H01B 2 0.030665 0.400647 0.826362 11.00000 -1.50000 H01C 2 0.075417 0.398318 0.652886 11.00000 -1.50000 AFIX 0 HKLF 4 REM FINAL_a.res in Fdd2 REM R1 = 0.0498 for 4808 Fo > 4sig(Fo) and 0.0965 for all 6937 data REM 331 parameters refined using 1 restraints END WGHT 0.0276 3.8486 REM Highest difference peak 0.549, deepest hole -0.443, 1-sigma level 0.092 Q1 1 0.4289 0.4507 0.7966 11.00000 0.05 0.55 Q2 1 0.4868 0.4484 0.8827 11.00000 0.05 0.54 ; _shelx_res_checksum 41741 _shelx_hkl_file ; -2 2 0 128.19 6.20 -2 2 0 124.09 7.20 -2 2 0 130.09 7.00 2 -2 0 127.79 7.10 2 -2 0 119.69 7.30 2 -2 0 124.59 6.20 -4 4 0 47.70 3.50 -4 4 0 37.70 5.10 4 -4 0 50.09 6.00 4 -4 0 41.10 3.80 4 -4 0 40.90 6.20 -4 4 0 36.60 6.10 -6 6 0 36.30 4.00 -6 6 0 37.70 6.20 6 -6 0 52.09 8.20 -8 8 0 772.82 36.00 -8 8 0 777.02 39.90 8 -8 0 756.92 41.70 -10 10 0 651.53 34.90 10 -10 0 572.84 37.90 -12 12 0 6.60 11.10 12 -12 0 3.50 15.40 -1 1 -1 408.36 19.50 1 -1 -1 377.36 19.50 -1 1 -1 401.66 19.30 -3 3 -1 1180.28 54.49 3 -3 -1 1192.98 53.49 3 -3 -1 1149.89 52.09 -3 3 -1 1225.08 53.59 -3 3 -1 1121.09 54.09 3 -3 -1 1174.98 52.49 3 -3 -1 1190.18 52.39 3 -3 1 995.10 53.89 3 -3 1 1055.19 54.29 5 -5 -1 601.34 29.70 5 -5 -1 611.74 29.40 -5 5 -1 605.04 29.40 -5 5 -1 616.14 31.30 5 -5 -1 609.04 30.10 -5 5 -1 626.34 27.70 -5 5 1 595.54 28.70 -5 5 1 571.14 28.60 5 -5 1 560.04 31.60 7 -7 -1 427.76 25.40 -7 7 -1 402.56 23.00 -7 7 -1 424.16 25.60 -7 7 1 469.45 23.40 7 -7 1 473.15 27.90 -7 7 1 467.35 23.40 -9 9 -1 246.88 15.90 -9 9 -1 265.57 20.30 9 -9 -1 236.98 22.90 -9 9 1 266.47 16.50 9 -9 1 228.58 21.30 11 -11 -1 120.69 18.30 -11 11 -1 95.19 16.70 -11 11 1 143.49 13.80 11 -11 1 90.99 18.20 -13 13 -1 50.29 15.10 13 -13 -1 9.30 17.10 13 -13 1 24.50 18.00 0 0 -2 -7.10 1.70 0 0 -2 -9.00 2.00 2 -2 -2 1353.06 69.09 -2 2 -2 1407.06 68.99 -2 2 -2 1366.96 69.09 2 -2 2 1663.93 69.39 2 -2 2 1568.84 68.79 4 -4 -2 4161.98 187.98 4 -4 -2 4034.20 186.78 4 -4 -2 4027.90 186.88 -4 4 -2 4121.59 190.38 4 -4 -2 4192.18 189.88 -4 4 -2 4150.88 190.08 4 -4 2 4455.15 191.28 6 -6 -2 2283.17 104.79 -6 6 -2 2311.57 104.09 6 -6 -2 2246.98 103.39 6 -6 -2 2221.68 105.89 6 -6 -2 2303.57 104.59 -6 6 -2 2246.88 107.49 6 -6 2 2330.27 108.79 -8 8 -2 41.70 10.60 8 -8 -2 48.70 8.50 8 -8 2 32.50 11.60 10 -10 -2 64.49 13.20 10 -10 2 93.39 18.10 12 -12 -2 4.90 14.20 -12 12 -2 6.70 14.50 12 -12 2 -2.60 16.10 -14 14 -2 122.69 22.70 -1 1 -3 2601.54 117.49 -1 1 -3 2687.53 117.89 1 -1 3 2393.86 116.79 -3 3 -3 991.30 47.30 3 -3 3 902.71 47.20 5 -5 -3 391.66 20.70 5 -5 -3 387.46 17.90 -5 5 -3 390.16 24.20 5 -5 -3 385.06 17.90 -5 5 -3 368.66 22.10 5 -5 3 336.37 24.30 7 -7 -3 593.74 29.20 7 -7 -3 590.44 28.90 7 -7 -3 560.14 28.50 -7 7 -3 567.84 34.30 -7 7 -3 513.25 30.10 7 -7 3 578.34 35.60 9 -9 -3 42.60 9.70 9 -9 -3 36.60 4.70 -9 9 -3 50.69 14.30 9 -9 -3 37.90 5.70 9 -9 3 21.70 14.80 11 -11 -3 46.30 13.50 -11 11 -3 6.80 14.10 11 -11 3 -30.50 16.70 -13 13 -3 50.49 19.90 -15 15 -3 26.50 23.70 0 0 -4 5082.39 228.88 0 0 -4 5018.10 229.08 -2 2 -4 1351.66 65.39 -4 4 -4 376.56 23.90 6 -6 -4 20.10 3.40 6 -6 -4 38.20 7.50 -6 6 -4 8.40 9.90 6 -6 -4 16.60 3.40 8 -8 -4 1210.58 58.29 8 -8 -4 1210.58 57.49 8 -8 -4 1215.78 57.19 -8 8 -4 1161.78 63.49 10 -10 -4 188.18 19.50 -10 10 -4 241.78 26.90 -12 12 -4 -31.80 16.50 -14 14 -4 82.09 26.40 -16 16 -4 -45.90 27.10 1 -1 -5 1842.62 84.49 -1 1 -5 1832.02 86.09 1 -1 -5 1744.43 84.59 3 -3 -5 287.57 15.80 -5 5 -5 107.99 17.00 5 -5 -5 108.59 13.70 7 -7 -5 188.38 10.80 7 -7 -5 171.78 11.00 7 -7 -5 165.98 15.20 -7 7 -5 170.98 20.30 -9 9 -5 268.57 26.10 9 -9 -5 269.47 18.80 9 -9 -5 240.88 17.90 -11 11 -5 151.18 27.60 -13 13 -5 35.60 25.30 -15 15 -5 77.29 32.50 0 0 -6 -13.10 6.10 2 -2 -6 568.34 30.30 -2 2 -6 572.84 34.10 4 -4 -6 1102.39 50.09 -4 4 -6 995.40 56.49 -6 6 -6 373.26 30.90 6 -6 -6 391.96 27.00 -8 8 -6 20.20 16.80 8 -8 -6 28.50 12.40 -12 12 -6 46.50 23.30 -14 14 -6 92.89 35.60 1 -1 -7 97.19 14.20 -1 1 -7 99.19 15.40 3 -3 -7 460.45 26.30 -3 3 -7 445.66 33.40 5 -5 -7 187.88 22.90 -5 5 -7 153.98 24.30 -7 7 -7 192.28 28.30 7 -7 -7 200.28 23.60 -9 9 -7 1.80 20.30 -11 11 -7 -4.30 27.30 -13 13 -7 -8.10 33.70 0 0 -8 954.60 53.19 -2 2 -8 100.89 19.00 -4 4 -8 75.79 18.50 4 -4 -8 68.89 18.80 6 -6 -8 34.60 17.10 -6 6 -8 31.80 19.70 8 -8 -8 199.78 29.40 -8 8 -8 162.68 29.10 -10 10 -8 164.18 36.20 -12 12 -8 29.90 31.90 1 -1 -9 115.59 19.50 -1 1 -9 100.39 20.90 -3 3 -9 165.38 27.00 3 -3 -9 203.88 31.70 -5 5 -9 17.80 22.60 5 -5 -9 9.80 21.00 7 -7 -9 10.40 22.40 -7 7 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22.30 37.40 -6-128 0 -80.59 37.70 6 128 0 6.70 32.00 6 128 0 21.60 43.00 4 130 0 39.20 37.70 4 130 0 81.59 30.60 -4-130 0 28.50 35.60 2 132 0 48.40 36.50 2 132 0 21.50 28.40 0 134 0 57.69 41.40 0 134 0 -42.40 30.30 -2 136 0 114.29 41.70 -2 136 0 34.50 37.30 5 129 -1 141.29 37.10 5 129 -1 149.88 47.00 -5-129 -1 172.48 46.80 -5-129 1 103.29 37.50 5 129 1 230.28 49.70 5 129 1 89.99 37.90 3 131 -1 28.10 38.30 3 131 -1 -12.30 34.40 3 131 1 -14.90 38.80 3 131 1 -38.10 45.40 1 133 -1 111.89 43.10 1 133 -1 -20.30 26.30 1 133 1 23.00 41.70 1 133 1 -39.00 30.10 -1 135 -1 61.49 44.40 -1 135 -1 49.20 35.90 -1 135 1 -14.80 43.80 -1 135 1 10.60 28.60 6 128 -2 88.69 36.60 6 128 2 43.90 43.70 4 130 -2 30.20 39.00 4 130 -2 -26.30 36.90 -4-130 -2 53.39 43.30 4 130 2 -3.60 34.50 4 130 2 -50.09 41.60 2 132 -2 22.20 43.80 2 132 -2 -12.10 32.40 2 132 2 18.10 35.20 2 132 2 3.10 39.20 0 134 -2 3.90 40.90 0 134 -2 18.60 31.60 0 134 2 92.19 41.70 0 134 2 93.49 36.40 3 131 -3 38.30 37.70 3 131 -3 -17.20 35.70 3 131 3 -16.60 32.80 3 131 3 11.40 44.30 1 133 -3 -11.20 24.30 1 133 3 -71.19 40.90 1 133 3 17.20 33.70 6 130 0 37.70 34.20 -4-132 0 66.79 39.40 4 132 0 88.29 37.50 4 132 0 57.89 38.40 2 134 0 89.49 28.40 2 134 0 25.10 37.90 0 136 0 10.40 31.80 0 136 0 147.49 43.90 -5-131 -1 67.99 43.60 5 131 -1 47.60 33.30 5 131 -1 68.59 43.70 5 131 1 103.49 42.50 5 131 1 75.79 38.10 3 133 -1 47.50 38.50 3 133 -1 66.59 33.00 3 133 1 18.70 34.90 3 133 1 69.39 38.70 1 135 -1 -0.40 29.50 1 135 -1 20.90 43.40 1 135 1 11.10 32.60 1 135 1 35.80 37.60 -1 137 -1 -6.20 41.80 -1 137 1 21.20 32.20 4 132 -2 78.69 47.30 4 132 -2 100.39 38.80 4 132 2 87.79 39.40 2 134 -2 -22.20 37.90 2 134 -2 61.29 30.50 2 134 2 44.30 43.00 2 134 2 16.40 36.70 0 136 -2 34.10 33.40 4 134 0 13.50 39.20 4 134 0 55.99 42.20 -4-134 0 14.00 41.30 2 136 0 131.29 36.40 2 136 0 83.49 47.40 0 138 0 30.70 42.00 3 135 -1 24.70 31.10 3 135 -1 13.10 41.30 3 135 1 -2.40 39.70 3 135 1 71.89 44.20 1 137 -1 29.70 43.80 1 137 1 49.10 34.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 3294 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' 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 Se01 Se 0.44577(4) 0.44086(2) 0.84937(7) 0.03710(16) Uani 1 1 d . . . . . Se02 Se 0.53582(4) 0.43422(2) 0.61624(8) 0.03805(16) Uani 1 1 d . . . . . O003 O 0.3893(3) 0.40128(4) 0.5348(5) 0.0415(10) Uani 1 1 d . . . . . H003 H 0.401964 0.409246 0.511517 0.062 Uiso 1 1 calc R U . . . N004 N 0.2382(3) 0.44984(4) 0.6937(5) 0.0248(9) Uani 1 1 d . . . . . N005 N 0.3559(3) 0.42525(4) 0.3946(5) 0.0265(10) Uani 1 1 d . . . . . O006 O 0.3183(3) 0.47481(4) 0.6982(5) 0.0426(10) Uani 1 1 d . . . . . H006 H 0.313917 0.466674 0.720331 0.064 Uiso 1 1 calc R U . . . C007 C 0.2335(4) 0.43612(4) 0.7452(6) 0.0234(11) Uani 1 1 d . . . . . C02 C 0.1472(4) 0.42759(5) 0.7226(6) 0.0240(11) Uani 1 1 d . . . . . H02 H 0.087791 0.431181 0.673875 0.029 Uiso 1 1 calc R U . . . C01 C 0.3402(4) 0.44710(5) 0.2444(6) 0.0271(11) Uani 1 1 d . . . . . H01 H 0.288768 0.443348 0.178710 0.033 Uiso 1 1 calc R U . . . C00A C 0.3687(4) 0.46059(5) 0.2195(6) 0.0286(12) Uani 1 1 d . . . . . C00B C 0.3850(3) 0.43882(4) 0.3637(7) 0.0257(11) Uani 1 1 d . . . . . C00C C 0.2334(4) 0.40867(5) 0.8494(7) 0.0330(12) Uani 1 1 d . . . . . C00D C 0.3206(4) 0.43043(5) 0.8235(6) 0.0279(12) Uani 1 1 d . . . . . C00E C 0.2694(4) 0.42036(5) 0.3448(7) 0.0317(12) Uani 1 1 d . . . . . H00E H 0.224079 0.426062 0.288735 0.038 Uiso 1 1 calc R U . . . C00F C 0.2384(4) 0.40635(4) 0.3715(7) 0.0284(12) Uani 1 1 d . . . . . C00G C 0.1460(4) 0.41401(5) 0.7693(6) 0.0294(12) Uani 1 1 d . . . . . C00H C 0.3179(4) 0.41702(5) 0.8771(7) 0.0335(13) Uani 1 1 d . . . . . H00H H 0.374963 0.413580 0.933354 0.040 Uiso 1 1 calc R U . . . C00I C 0.2456(4) 0.47802(5) 0.5868(7) 0.0281(11) Uani 1 1 d . . . . . C00J C 0.1819(4) 0.45381(5) 0.5761(7) 0.0298(13) Uani 1 1 d . . . . . H00J H 0.141404 0.447403 0.522034 0.036 Uiso 1 1 calc R U . . . C00K C 0.1072(4) 0.47211(5) 0.4040(7) 0.0323(13) Uani 1 1 d . . . . . H00K H 0.063586 0.465614 0.357575 0.039 Uiso 1 1 calc R U . . . C00L C 0.1784(4) 0.46799(5) 0.5226(6) 0.0262(11) Uani 1 1 d . . . . . C00M C 0.4471(4) 0.46640(5) 0.3158(7) 0.0331(14) Uani 1 1 d . . . . . C00N C 0.2991(4) 0.39738(5) 0.4632(7) 0.0312(12) Uani 1 1 d . . . . . C00O C 0.0998(4) 0.48543(4) 0.3544(8) 0.0347(12) Uani 1 1 d . . . . . H00O H 0.050702 0.487944 0.277362 0.042 Uiso 1 1 calc R U . . . C00P C 0.2666(4) 0.38395(5) 0.4831(8) 0.0396(14) Uani 1 1 d . . . . . H00P H 0.306928 0.377956 0.543816 0.047 Uiso 1 1 calc R U . . . C00Q C 0.1449(5) 0.40144(5) 0.3056(7) 0.0410(15) Uani 1 1 d . . . . . H00Q H 0.102966 0.407358 0.246505 0.049 Uiso 1 1 calc R U . . . C00R C 0.3147(4) 0.46895(5) 0.0926(8) 0.0429(14) Uani 1 1 d . . . . . H00A H 0.279578 0.476513 0.142313 0.064 Uiso 1 1 calc R U . . . H00B H 0.264628 0.463377 0.037058 0.064 Uiso 1 1 calc R U . . . H00C H 0.365512 0.472310 0.017237 0.064 Uiso 1 1 calc R U . . . C00S C 0.2385(5) 0.49132(5) 0.5334(7) 0.0355(13) Uani 1 1 d . . . . . H00S H 0.283631 0.497878 0.574811 0.043 Uiso 1 1 calc R U . . . C00T C 0.4942(4) 0.45820(5) 0.4311(7) 0.0320(13) Uani 1 1 d . . . . . H00T H 0.547619 0.461848 0.493620 0.038 Uiso 1 1 calc R U . . . C00U C 0.1656(4) 0.49501(5) 0.4197(7) 0.0356(13) Uani 1 1 d . . . . . H00U H 0.160960 0.504059 0.386794 0.043 Uiso 1 1 calc R U . . . C00V C 0.1754(5) 0.37947(5) 0.4135(7) 0.0423(15) Uani 1 1 d . . . . . H00V H 0.155494 0.370404 0.426318 0.051 Uiso 1 1 calc R U . . . C00W C 0.4648(4) 0.44488(5) 0.4563(7) 0.0289(12) Uani 1 1 d . . . . . C00X C 0.1131(4) 0.38809(5) 0.3255(7) 0.0439(15) Uani 1 1 d . . . . . H00X H 0.050915 0.385010 0.280368 0.053 Uiso 1 1 calc R U . . . C00Y C 0.4785(5) 0.48129(5) 0.2982(8) 0.0438(16) Uani 1 1 d . . . . . H00D H 0.496993 0.483091 0.188242 0.066 Uiso 1 1 calc R U . . . H00F H 0.537384 0.483158 0.366362 0.066 Uiso 1 1 calc R U . . . H00G H 0.420970 0.487024 0.328784 0.066 Uiso 1 1 calc R U . . . C00Z C 0.2365(5) 0.39390(5) 0.9033(8) 0.0516(17) Uani 1 1 d . . . . . H00I H 0.299974 0.392247 0.961839 0.077 Uiso 1 1 calc R U . . . H00L H 0.233992 0.388045 0.810757 0.077 Uiso 1 1 calc R U . . . H00M H 0.177561 0.392060 0.971405 0.077 Uiso 1 1 calc R U . . . C010 C 0.0547(4) 0.40508(5) 0.7302(8) 0.0385(14) Uani 1 1 d . . . . . H01A H -0.000698 0.410539 0.686153 0.058 Uiso 1 1 calc R U . . . H01B H 0.030665 0.400647 0.826362 0.058 Uiso 1 1 calc R U . . . H01C H 0.075417 0.398318 0.652886 0.058 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 Se01 0.0423(3) 0.0294(3) 0.0396(3) -0.0007(3) -0.0216(3) -0.0015(2) Se02 0.0270(3) 0.0353(3) 0.0518(4) 0.0051(3) -0.0133(3) 0.0033(2) O003 0.040(2) 0.031(2) 0.054(3) 0.0100(18) 0.001(2) 0.0101(17) N004 0.032(2) 0.0171(19) 0.026(2) -0.0035(16) -0.003(2) 0.0020(17) N005 0.026(2) 0.026(2) 0.027(3) -0.0014(18) 0.002(2) 0.0052(16) O006 0.062(3) 0.025(2) 0.041(3) 0.0000(17) -0.017(2) -0.0092(18) C007 0.032(3) 0.018(2) 0.020(3) -0.002(2) 0.002(2) 0.004(2) C02 0.027(3) 0.021(2) 0.024(3) -0.002(2) 0.004(2) 0.004(2) C01 0.029(3) 0.026(3) 0.026(3) 0.000(2) 0.001(2) 0.001(2) C00A 0.039(3) 0.025(3) 0.022(3) 0.002(2) 0.012(2) 0.010(2) C00B 0.029(2) 0.019(2) 0.029(3) 0.003(2) 0.008(3) 0.0072(18) C00C 0.055(3) 0.020(2) 0.024(3) 0.001(2) 0.004(3) 0.003(2) C00D 0.038(3) 0.028(3) 0.018(3) -0.005(2) -0.005(2) 0.000(2) C00E 0.037(3) 0.024(2) 0.033(3) 0.001(2) -0.003(3) 0.005(2) C00F 0.035(3) 0.022(2) 0.028(3) -0.002(2) 0.001(3) -0.0009(19) C00G 0.040(3) 0.021(2) 0.027(3) -0.006(2) 0.014(3) -0.001(2) C00H 0.050(3) 0.025(3) 0.025(3) 0.007(2) -0.011(3) 0.006(2) C00I 0.038(3) 0.024(2) 0.022(3) -0.003(2) -0.002(3) 0.002(2) C00J 0.031(3) 0.021(2) 0.038(4) -0.002(2) -0.005(3) -0.0037(19) C00K 0.034(3) 0.028(3) 0.035(4) 0.004(2) -0.007(3) 0.000(2) C00L 0.029(3) 0.018(2) 0.031(3) -0.001(2) 0.002(2) 0.003(2) C00M 0.035(3) 0.023(2) 0.041(4) 0.003(2) 0.012(3) 0.002(2) C00N 0.040(3) 0.027(3) 0.027(3) 0.001(2) 0.010(3) 0.005(2) C00O 0.041(3) 0.027(3) 0.037(3) 0.011(3) 0.003(3) 0.010(2) C00P 0.052(4) 0.024(3) 0.043(4) 0.001(2) 0.009(3) 0.009(2) C00Q 0.057(4) 0.028(3) 0.038(4) 0.001(2) -0.006(3) -0.005(3) C00R 0.052(3) 0.034(3) 0.043(4) 0.011(3) -0.001(3) 0.007(2) C00S 0.057(4) 0.020(3) 0.029(3) -0.002(2) 0.001(3) -0.007(2) C00T 0.026(3) 0.027(3) 0.044(4) -0.002(2) -0.001(2) -0.002(2) C00U 0.058(4) 0.016(2) 0.032(3) 0.001(2) 0.008(3) 0.003(2) C00V 0.067(4) 0.019(3) 0.041(4) -0.004(2) 0.015(3) -0.008(3) C00W 0.023(3) 0.027(3) 0.037(3) -0.003(2) 0.003(2) 0.007(2) C00X 0.055(4) 0.033(3) 0.044(4) -0.009(3) -0.002(3) -0.014(3) C00Y 0.051(4) 0.030(3) 0.050(4) 0.000(3) 0.012(3) -0.006(2) C00Z 0.080(4) 0.023(3) 0.052(4) 0.008(3) -0.007(4) 0.003(3) C010 0.045(3) 0.021(3) 0.050(4) -0.003(2) 0.014(3) -0.003(2) 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 C00D Se01 Se02 99.80(15) . . ? C00W Se02 Se01 100.88(15) . . ? C00N O003 H003 109.5 . . ? C00J N004 C007 120.0(4) . . ? C00E N005 C00B 121.8(4) . . ? C00I O006 H006 109.5 . . ? C02 C007 C00D 116.8(4) . . ? C02 C007 N004 124.2(4) . . ? C00D C007 N004 119.0(4) . . ? C00G C02 C007 123.0(5) . . ? C00G C02 H02 118.5 . . ? C007 C02 H02 118.5 . . ? C00A C01 C00B 123.3(5) . . ? C00A C01 H01 118.4 . . ? C00B C01 H01 118.4 . . ? C01 C00A C00M 119.3(5) . . ? C01 C00A C00R 120.2(5) . . ? C00M C00A C00R 120.5(5) . . ? C01 C00B N005 124.6(5) . . ? C01 C00B C00W 116.0(4) . . ? N005 C00B C00W 119.4(4) . . ? C00H C00C C00G 118.9(4) . . ? C00H C00C C00Z 119.9(5) . . ? C00G C00C C00Z 121.2(5) . . ? C00H C00D C007 120.3(4) . . ? C00H C00D Se01 119.4(4) . . ? C007 C00D Se01 120.2(4) . . ? N005 C00E C00F 123.0(5) . . ? N005 C00E H00E 118.5 . . ? C00F C00E H00E 118.5 . . ? C00N C00F C00Q 118.1(4) . . ? C00N C00F C00E 121.9(5) . . ? C00Q C00F C00E 120.0(5) . . ? C02 C00G C00C 118.9(5) . . ? C02 C00G C010 120.6(5) . . ? C00C C00G C010 120.5(4) . . ? C00C C00H C00D 122.0(5) . . ? C00C C00H H00H 119.0 . . ? C00D C00H H00H 119.0 . . ? O006 C00I C00S 119.1(4) . . ? O006 C00I C00L 121.1(4) . . ? C00S C00I C00L 119.8(5) . . ? N004 C00J C00L 122.8(4) . . ? N004 C00J H00J 118.6 . . ? C00L C00J H00J 118.6 . . ? C00O C00K C00L 122.0(5) . . ? C00O C00K H00K 119.0 . . ? C00L C00K H00K 119.0 . . ? C00K C00L C00I 117.5(4) . . ? C00K C00L C00J 120.5(4) . . ? C00I C00L C00J 122.0(5) . . ? C00T C00M C00A 117.9(5) . . ? C00T C00M C00Y 120.5(5) . . ? C00A C00M C00Y 121.5(5) . . ? O003 C00N C00P 118.0(5) . . ? O003 C00N C00F 122.4(4) . . ? C00P C00N C00F 119.6(5) . . ? C00K C00O C00U 119.3(5) . . ? C00K C00O H00O 120.4 . . ? C00U C00O H00O 120.4 . . ? C00V C00P C00N 120.4(5) . . ? C00V C00P H00P 119.8 . . ? C00N C00P H00P 119.8 . . ? C00X C00Q C00F 122.0(5) . . ? C00X C00Q H00Q 119.0 . . ? C00F C00Q H00Q 119.0 . . ? C00A C00R H00A 109.5 . . ? C00A C00R H00B 109.5 . . ? H00A C00R H00B 109.5 . . ? C00A C00R H00C 109.5 . . ? H00A C00R H00C 109.5 . . ? H00B C00R H00C 109.5 . . ? C00U C00S C00I 120.9(5) . . ? C00U C00S H00S 119.5 . . ? C00I C00S H00S 119.5 . . ? C00W C00T C00M 122.4(5) . . ? C00W C00T H00T 118.8 . . ? C00M C00T H00T 118.8 . . ? C00O C00U C00S 120.5(5) . . ? C00O C00U H00U 119.8 . . ? C00S C00U H00U 119.8 . . ? C00X C00V C00P 121.4(5) . . ? C00X C00V H00V 119.3 . . ? C00P C00V H00V 119.3 . . ? C00T C00W C00B 121.0(5) . . ? C00T C00W Se02 119.5(4) . . ? C00B C00W Se02 119.4(4) . . ? C00V C00X C00Q 118.5(5) . . ? C00V C00X H00X 120.8 . . ? C00Q C00X H00X 120.8 . . ? C00M C00Y H00D 109.5 . . ? C00M C00Y H00F 109.5 . . ? H00D C00Y H00F 109.5 . . ? C00M C00Y H00G 109.5 . . ? H00D C00Y H00G 109.5 . . ? H00F C00Y H00G 109.5 . . ? C00C C00Z H00I 109.5 . . ? C00C C00Z H00L 109.5 . . ? H00I C00Z H00L 109.5 . . ? C00C C00Z H00M 109.5 . . ? H00I C00Z H00M 109.5 . . ? H00L C00Z H00M 109.5 . . ? C00G C010 H01A 109.5 . . ? C00G C010 H01B 109.5 . . ? H01A C010 H01B 109.5 . . ? C00G C010 H01C 109.5 . . ? H01A C010 H01C 109.5 . . ? H01B C010 H01C 109.5 . . ? 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 Se01 C00D 1.911(5) . ? Se01 Se02 2.3456(9) . ? Se02 C00W 1.919(5) . ? O003 C00N 1.353(6) . ? O003 H003 0.8200 . ? N004 C00J 1.274(6) . ? N004 C007 1.412(6) . ? N005 C00E 1.275(6) . ? N005 C00B 1.404(5) . ? O006 C00I 1.349(6) . ? O006 H006 0.8200 . ? C007 C02 1.397(6) . ? C007 C00D 1.406(7) . ? C02 C00G 1.386(6) . ? C02 H02 0.9300 . ? C01 C00A 1.387(7) . ? C01 C00B 1.404(7) . ? C01 H01 0.9300 . ? C00A C00M 1.404(7) . ? C00A C00R 1.504(7) . ? C00B C00W 1.409(7) . ? C00C C00H 1.375(7) . ? C00C C00G 1.402(7) . ? C00C C00Z 1.515(7) . ? C00D C00H 1.387(6) . ? C00E C00F 1.445(6) . ? C00E H00E 0.9300 . ? C00F C00N 1.398(7) . ? C00F C00Q 1.401(7) . ? C00G C010 1.495(7) . ? C00H H00H 0.9300 . ? C00I C00S 1.379(7) . ? C00I C00L 1.410(7) . ? C00J C00L 1.459(6) . ? C00J H00J 0.9300 . ? C00K C00O 1.372(6) . ? C00K C00L 1.401(7) . ? C00K H00K 0.9300 . ? C00M C00T 1.388(7) . ? C00M C00Y 1.520(7) . ? C00N C00P 1.390(7) . ? C00O C00U 1.372(7) . ? C00O H00O 0.9300 . ? C00P C00V 1.374(8) . ? C00P H00P 0.9300 . ? C00Q C00X 1.379(7) . ? C00Q H00Q 0.9300 . ? C00R H00A 0.9600 . ? C00R H00B 0.9600 . ? C00R H00C 0.9600 . ? C00S C00U 1.375(8) . ? C00S H00S 0.9300 . ? C00T C00W 1.374(7) . ? C00T H00T 0.9300 . ? C00U H00U 0.9300 . ? C00V C00X 1.373(8) . ? C00V H00V 0.9300 . ? C00X H00X 0.9300 . ? C00Y H00D 0.9600 . ? C00Y H00F 0.9600 . ? C00Y H00G 0.9600 . ? C00Z H00I 0.9600 . ? C00Z H00L 0.9600 . ? C00Z H00M 0.9600 . ? C010 H01A 0.9600 . ? C010 H01B 0.9600 . ? C010 H01C 0.9600 . ?