#------------------------------------------------------------------------------ #$Date: 2021-09-08 01:56:17 +0300 (Wed, 08 Sep 2021) $ #$Revision: 269037 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708232.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_7708232 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 'C42 H56 N2 O2 Se2' _chemical_formula_weight 778.80 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 71.613(2) _cell_angle_beta 89.239(2) _cell_angle_gamma 72.347(2) _cell_formula_units_Z 2 _cell_length_a 10.2947(3) _cell_length_b 13.2430(4) _cell_length_c 16.0604(5) _cell_measurement_reflns_used 4175 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.57 _cell_measurement_theta_min 2.27 _cell_volume 1971.70(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 296(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.991 _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 0.0645 _diffrn_reflns_av_unetI/netI 0.0763 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 32548 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.138 _diffrn_reflns_theta_min 1.707 _exptl_absorpt_coefficient_mu 1.911 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6151 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour RED _exptl_crystal_density_diffrn 1.312 _exptl_crystal_description NEEDLE _exptl_crystal_F_000 812 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 3.180 _refine_diff_density_min -1.256 _refine_diff_density_rms 0.121 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 415 _refine_ls_number_reflns 8653 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.107 _refine_ls_R_factor_all 0.1050 _refine_ls_R_factor_gt 0.0707 _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^)+(0.1022P)^2^+2.2302P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1911 _refine_ls_wR_factor_ref 0.2112 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5772 _reflns_number_total 8653 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01565f3.cif _cod_data_source_block shelx_CCDC5 _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 7708232 _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 T1_a.res in P-1 shelx.res created by SHELXL-2016/6 at 14:04:20 on 27-Jul-2019 CELL 0.71073 10.2947 13.2430 16.0604 71.613 89.239 72.347 ZERR 2.00 0.0003 0.0004 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O SE UNIT 84 112 4 4 4 MERG 2 OMIT 0 0 1 OMIT -2 3 3 OMIT 2 5 0 EADP C39 C40 C41 C42 FMAP 2 PLAN 5 ACTA BOND $H L.S. 50 TEMP 20.00 WGHT 0.102200 2.230200 FVAR 0.46740 SE1 5 0.503172 0.328797 0.251776 11.00000 0.03040 0.03573 = 0.03001 -0.01432 -0.00717 -0.00173 SE2 5 0.373944 0.277967 0.369866 11.00000 0.04504 0.03068 = 0.03293 -0.00525 -0.00566 -0.01207 O1 4 0.739129 0.121978 0.545145 11.00000 0.02087 0.04664 = 0.04214 -0.01391 -0.00494 -0.00904 AFIX 83 H021 2 0.724828 0.141138 0.491450 11.00000 -1.50000 AFIX 0 O2 4 0.267845 0.350190 0.084264 11.00000 0.02518 0.04681 = 0.05227 -0.02829 0.00105 -0.01446 AFIX 83 H2O2 2 0.252674 0.389342 0.116180 11.00000 -1.50000 AFIX 0 N2 3 0.134026 0.409159 0.222007 11.00000 0.02704 0.03004 = 0.03768 -0.01843 -0.00631 -0.00027 AFIX 43 H0N2 2 0.195745 0.346036 0.228177 11.00000 -1.20000 AFIX 0 N1 3 0.775750 0.225709 0.373986 11.00000 0.02910 0.02427 = 0.03965 -0.00874 -0.01079 -0.00499 AFIX 43 H0N1 2 0.720804 0.189719 0.369363 11.00000 -1.20000 AFIX 0 C11 1 1.051854 0.068437 0.677228 11.00000 0.02549 0.02106 = 0.02519 -0.01032 -0.00180 -0.00542 AFIX 43 H11 2 1.084141 0.043634 0.736333 11.00000 -1.20000 AFIX 0 C33 1 -0.092696 0.294131 0.025282 11.00000 0.02206 0.03058 = 0.03326 -0.00839 0.00241 -0.01164 C32 1 0.030518 0.248897 -0.006455 11.00000 0.02673 0.02955 = 0.02679 -0.01220 -0.00183 -0.00854 AFIX 43 H32 2 0.030626 0.206109 -0.042588 11.00000 -1.20000 AFIX 0 C13 1 1.091761 0.128735 0.526327 11.00000 0.02707 0.01699 = 0.03106 -0.00700 0.00172 -0.00428 AFIX 43 H13 2 1.148927 0.146751 0.482602 11.00000 -1.20000 AFIX 0 C12 1 1.142442 0.092606 0.613845 11.00000 0.02495 0.01860 = 0.03471 -0.01324 0.00032 -0.00548 C31 1 0.153018 0.263896 0.012643 11.00000 0.01887 0.02888 = 0.03043 -0.00770 0.00284 -0.00982 C29 1 0.028757 0.375227 0.101165 11.00000 0.02463 0.03179 = 0.03284 -0.01454 0.00253 -0.00766 C8 1 0.957803 0.138931 0.501748 11.00000 0.02580 0.01895 = 0.03063 -0.00980 -0.00518 -0.00218 C10 1 0.915700 0.079437 0.656797 11.00000 0.02183 0.02283 = 0.03286 -0.01149 0.00159 -0.00385 C6 1 0.726865 0.343539 0.350985 11.00000 0.03493 0.02238 = 0.02614 -0.00813 0.00089 -0.00652 C30 1 0.150497 0.329682 0.066472 11.00000 0.02385 0.03046 = 0.03398 -0.01092 -0.00189 -0.01075 C7 1 0.919183 0.164667 0.405589 11.00000 0.02999 0.02733 = 0.03557 -0.01196 -0.00545 0.00018 AFIX 23 H7A 2 0.974420 0.207912 0.371642 11.00000 -1.20000 H7B 2 0.943342 0.094393 0.393313 11.00000 -1.20000 AFIX 0 C34 1 -0.090037 0.356110 0.080086 11.00000 0.02074 0.03452 = 0.03266 -0.01283 0.00392 -0.00382 AFIX 43 H34 2 -0.170227 0.385796 0.103452 11.00000 -1.20000 AFIX 0 C9 1 0.870471 0.115148 0.566521 11.00000 0.02117 0.01978 = 0.03741 -0.01026 -0.00713 -0.00168 C1 1 0.600975 0.403431 0.299478 11.00000 0.03234 0.02941 = 0.02439 -0.00778 -0.00133 -0.00607 C18 1 1.290798 0.083502 0.638459 11.00000 0.02166 0.02558 = 0.03440 -0.01096 0.00299 -0.00774 C5 1 0.795307 0.400888 0.381848 11.00000 0.03921 0.02534 = 0.03466 -0.00635 -0.00488 -0.00879 AFIX 43 H5 2 0.878949 0.362372 0.415430 11.00000 -1.20000 AFIX 0 C36 1 0.396196 0.133009 0.049183 11.00000 0.02205 0.04106 = 0.05047 -0.01742 0.00551 -0.00655 AFIX 33 H00D 2 0.412770 0.173521 0.085865 11.00000 -1.50000 H00E 2 0.365295 0.072451 0.083736 11.00000 -1.50000 H00F 2 0.479330 0.103476 0.024917 11.00000 -1.50000 AFIX 0 C28 1 0.021120 0.452050 0.154195 11.00000 0.02635 0.03734 = 0.04780 -0.02127 -0.00335 -0.00363 AFIX 23 H28A 2 0.021153 0.524725 0.114964 11.00000 -1.20000 H28B 2 -0.064354 0.462456 0.181566 11.00000 -1.20000 AFIX 0 C27 1 0.142575 0.469861 0.276946 11.00000 0.03347 0.03014 = 0.03876 -0.01609 0.00842 -0.01310 C39 1 -0.224353 0.277069 0.001141 11.00000 0.05548 0.14884 = 0.14182 -0.06036 -0.00064 -0.05723 C35 1 0.285527 0.212752 -0.026362 11.00000 0.02525 0.03570 = 0.03423 -0.01292 0.00293 -0.00426 C14 1 0.822500 0.048375 0.729370 11.00000 0.02660 0.03962 = 0.03207 -0.01132 0.00484 -0.01037 C2 1 0.547798 0.517960 0.282358 11.00000 0.03818 0.03015 = 0.03351 -0.00284 -0.00240 -0.00327 AFIX 43 H2 2 0.464486 0.557363 0.248549 11.00000 -1.20000 AFIX 0 C20 1 1.388822 0.025795 0.583133 11.00000 0.02631 0.03515 = 0.03788 -0.01309 0.00037 -0.00687 AFIX 33 H212 2 1.361501 0.066385 0.521738 11.00000 -1.50000 H112 2 1.480044 0.024207 0.596864 11.00000 -1.50000 H00I 2 1.386586 -0.049511 0.595991 11.00000 -1.50000 AFIX 0 C22 1 0.245366 0.424236 0.348467 11.00000 0.04026 0.03518 = 0.02752 -0.01252 0.00794 -0.01863 C15 1 0.694279 0.149802 0.720406 11.00000 0.02966 0.04957 = 0.05053 -0.02220 0.00886 -0.00704 AFIX 33 H00K 2 0.646509 0.173739 0.663146 11.00000 -1.50000 H00L 2 0.635224 0.128781 0.764811 11.00000 -1.50000 H00M 2 0.721233 0.210070 0.727677 11.00000 -1.50000 AFIX 0 C26 1 0.053782 0.579852 0.261437 11.00000 0.03071 0.04065 = 0.06215 -0.02717 0.00693 -0.01029 AFIX 43 H26 2 -0.015025 0.612133 0.215255 11.00000 -1.20000 AFIX 0 C4 1 0.739952 0.516479 0.363054 11.00000 0.05549 0.02913 = 0.03933 -0.01238 0.00111 -0.01666 AFIX 43 H4 2 0.787652 0.554531 0.383704 11.00000 -1.20000 AFIX 0 C37 1 0.336333 0.306462 -0.083769 11.00000 0.03057 0.05415 = 0.03891 -0.00969 0.00886 -0.01207 AFIX 33 H01A 2 0.350699 0.350406 -0.049427 11.00000 -1.50000 H01B 2 0.420945 0.274571 -0.105559 11.00000 -1.50000 H01C 2 0.269356 0.353436 -0.132481 11.00000 -1.50000 AFIX 0 C17 1 0.892687 0.015209 0.821293 11.00000 0.03257 0.06928 = 0.03339 -0.01117 0.01037 -0.01539 AFIX 33 H01D 2 0.830995 -0.003491 0.864506 11.00000 -1.50000 H01E 2 0.973076 -0.048541 0.830115 11.00000 -1.50000 H01F 2 0.918215 0.076760 0.827177 11.00000 -1.50000 AFIX 0 C3 1 0.616020 0.574807 0.314489 11.00000 0.05934 0.02105 = 0.04589 -0.00864 -0.00489 -0.00300 AFIX 43 H3 2 0.578522 0.651624 0.303385 11.00000 -1.20000 AFIX 0 C16 1 0.780435 -0.051052 0.722846 11.00000 0.03537 0.04044 = 0.04940 -0.01177 0.01573 -0.01611 AFIX 33 H01G 2 0.735909 -0.031883 0.665293 11.00000 -1.50000 H01H 2 0.860413 -0.115358 0.732625 11.00000 -1.50000 H01I 2 0.718731 -0.067966 0.766550 11.00000 -1.50000 AFIX 0 C23 1 0.257064 0.486104 0.401032 11.00000 0.05832 0.05097 = 0.03385 -0.02289 0.00735 -0.02470 AFIX 43 H23 2 0.325624 0.455354 0.447301 11.00000 -1.20000 AFIX 0 C21 1 1.299167 0.202167 0.619421 11.00000 0.03188 0.03517 = 0.07180 -0.02328 0.00036 -0.01287 AFIX 33 H01J 2 1.269045 0.244928 0.558677 11.00000 -1.50000 H01K 2 1.241632 0.237788 0.656298 11.00000 -1.50000 H01L 2 1.392068 0.198117 0.631364 11.00000 -1.50000 AFIX 0 C19 1 1.338267 0.016503 0.734079 11.00000 0.02929 0.06520 = 0.03594 -0.02482 -0.00372 -0.01102 AFIX 33 H01M 2 1.278585 0.050645 0.770875 11.00000 -1.50000 H01N 2 1.336462 -0.058717 0.745629 11.00000 -1.50000 H01O 2 1.429920 0.015002 0.746501 11.00000 -1.50000 AFIX 0 C25 1 0.069817 0.639536 0.315560 11.00000 0.04799 0.03777 = 0.07884 -0.03753 0.02239 -0.01151 AFIX 43 H25 2 0.012515 0.712751 0.303972 11.00000 -1.20000 AFIX 0 C24 1 0.168079 0.593514 0.385904 11.00000 0.07639 0.06281 = 0.05452 -0.04287 0.02084 -0.03249 AFIX 43 H24 2 0.174665 0.633941 0.422772 11.00000 -1.20000 AFIX 0 C38 1 0.263565 0.144486 -0.082022 11.00000 0.03334 0.06350 = 0.04786 -0.03333 0.00151 -0.00692 AFIX 33 H01P 2 0.231501 0.085036 -0.046690 11.00000 -1.50000 H01Q 2 0.196862 0.192069 -0.130740 11.00000 -1.50000 H01R 2 0.348450 0.113204 -0.103818 11.00000 -1.50000 AFIX 0 C40 1 -0.213482 0.204102 -0.050685 11.00000 0.05548 0.14884 = 0.14182 -0.06036 -0.00064 -0.05723 AFIX 33 H11S 2 -0.172810 0.231160 -0.103865 11.00000 -1.50000 H11T 2 -0.157362 0.129640 -0.017463 11.00000 -1.50000 H01U 2 -0.303034 0.202919 -0.065238 11.00000 -1.50000 AFIX 0 C41 1 -0.325414 0.390232 -0.048311 11.00000 0.05548 0.14884 = 0.14182 -0.06036 -0.00064 -0.05723 AFIX 33 H01V 2 -0.333839 0.439897 -0.014618 11.00000 -1.50000 H01W 2 -0.293589 0.420827 -0.104247 11.00000 -1.50000 H11W 2 -0.413002 0.381848 -0.057477 11.00000 -1.50000 AFIX 0 C42 1 -0.287464 0.231975 0.082203 11.00000 0.05548 0.14884 = 0.14182 -0.06036 -0.00064 -0.05723 AFIX 33 H01$ 2 -0.296141 0.278902 0.118263 11.00000 -1.50000 H01 2 -0.376403 0.230545 0.066541 11.00000 -1.50000 H01T 2 -0.230731 0.157266 0.114317 11.00000 -1.50000 AFIX 0 HKLF 4 REM T1_a.res in P-1 REM R1 = 0.0707 for 5772 Fo > 4sig(Fo) and 0.1050 for all 8653 data REM 415 parameters refined using 0 restraints END WGHT 0.1022 2.2392 REM Highest difference peak 3.180, deepest hole -1.256, 1-sigma level 0.121 Q1 1 -0.2565 0.3195 -0.0998 11.00000 0.05 2.37 Q2 1 -0.2006 0.1472 0.0336 11.00000 0.05 2.01 Q3 1 -0.3538 0.3357 0.0370 11.00000 0.05 1.79 Q4 1 0.2927 0.3175 0.3744 11.00000 0.05 0.55 Q5 1 0.5351 0.3835 0.2121 11.00000 0.05 0.54 ; _shelx_res_checksum 32714 _shelx_hkl_file ; -1 0 0 11.50 2.20 1 0 0 16.70 2.50 -2 0 0 727.83 23.60 -2 0 0 742.43 19.00 2 0 0 767.22 24.00 2 0 0 751.42 27.30 2 0 0 708.33 24.50 -3 0 0 46.50 7.70 -3 0 0 44.50 4.80 -3 0 0 52.89 8.10 -3 0 0 50.29 4.90 3 0 0 73.19 10.00 3 0 0 57.89 8.80 -4 0 0 38.80 7.80 -4 0 0 38.20 5.70 -4 0 0 34.40 5.20 -4 0 0 36.30 7.90 4 0 0 30.90 7.80 -5 0 0 337.07 21.60 -5 0 0 354.46 21.70 -5 0 0 323.97 15.40 -5 0 0 333.67 16.30 -5 0 0 319.67 14.20 5 0 0 360.66 23.30 -6 0 0 4.60 3.30 -6 0 0 5.60 5.10 -6 0 0 10.50 4.90 -6 0 0 -2.60 5.30 -6 0 0 3.30 4.10 -6 0 0 0.10 4.90 6 0 0 1.40 5.80 -7 0 0 287.57 18.40 -7 0 0 342.07 30.70 -7 0 0 324.17 18.90 -7 0 0 357.86 25.70 -7 0 0 308.87 34.00 7 0 0 285.87 28.90 -8 0 0 807.02 34.70 -8 0 0 827.22 45.20 -8 0 0 784.32 35.00 -8 0 0 709.73 41.30 -8 0 0 821.12 51.09 8 0 0 794.42 45.40 -9 0 0 463.55 43.60 -9 0 0 482.95 50.59 -9 0 0 517.35 33.70 -9 0 0 510.95 29.70 9 0 0 571.84 49.99 -10 0 0 24.30 15.20 -10 0 0 35.40 12.20 -10 0 0 19.90 14.00 10 0 0 58.79 18.90 -11 0 0 15.30 10.30 -11 0 0 10.50 15.50 -11 0 0 -9.70 11.60 11 0 0 31.30 17.50 -12 0 0 6.00 11.40 12 0 0 3.10 15.50 12 -1 0 20.00 17.50 11 -1 0 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3 237.18 34.50 -7 7 -3 85.59 23.10 -7 7 -3 96.89 25.70 7 -7 3 83.49 21.50 -8 7 -3 38.40 19.90 -8 7 -3 34.50 18.60 8 -7 3 34.60 18.80 12 6 -3 37.80 19.90 -12 -6 3 47.00 22.30 -12 -6 3 38.60 19.30 -12 -6 3 23.50 18.50 11 6 -3 12.90 14.40 -11 -6 3 1.20 12.40 -11 -6 3 33.20 17.80 10 6 -3 31.60 15.70 -10 -6 3 35.70 16.90 -10 -6 3 21.10 15.30 9 6 -3 249.08 35.40 -9 -6 3 311.17 39.70 -9 -6 3 214.18 31.90 -9 -6 3 255.67 32.00 8 6 -3 1.50 7.80 -8 -6 3 3.60 9.50 -8 -6 3 1.10 8.00 -8 -6 3 -3.60 7.60 7 6 -3 144.79 24.90 -7 -6 3 101.69 21.00 -7 -6 3 133.89 22.20 -7 -6 3 118.09 20.60 6 6 -3 37.90 10.60 6 6 -3 43.60 14.30 6 6 -3 46.50 12.90 -6 -6 3 69.89 16.90 -6 -6 3 43.60 12.90 -6 -6 3 46.50 12.70 5 6 -3 465.35 32.80 5 6 -3 446.86 29.40 5 6 -3 492.15 30.10 5 6 -3 450.65 26.60 -5 -6 3 447.46 29.40 -5 -6 3 499.15 34.20 -5 -6 3 452.45 39.90 -5 -6 3 427.06 28.60 4 6 -3 60.99 11.10 4 6 -3 60.89 13.60 4 6 -3 68.19 13.20 4 6 -3 78.29 14.50 -4 -6 3 80.29 17.80 -4 -6 3 55.79 14.10 -4 -6 3 54.99 12.30 -4 -6 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623.34 39.20 4 -6 3 710.63 36.50 4 -6 3 641.84 41.10 -5 6 -3 172.18 27.00 -5 6 -3 168.68 25.90 -5 6 -3 128.39 23.70 5 -6 3 233.28 30.10 5 -6 3 199.28 27.30 5 -6 3 148.39 24.90 -6 6 -3 -8.70 8.70 -6 6 -3 1.20 12.10 -6 6 -3 10.70 11.60 6 -6 3 -8.00 8.80 6 -6 3 -0.90 11.10 -7 6 -3 10.90 12.70 -7 6 -3 17.00 14.60 7 -6 3 7.40 11.10 -8 6 -3 16.00 14.10 -8 6 -3 2.50 13.20 8 -6 3 25.20 16.20 -9 6 -3 -0.80 15.20 9 -6 3 14.00 15.40 13 5 -3 5.00 15.60 -13 -5 3 5.40 17.20 12 5 -3 100.29 31.10 -12 -5 3 44.60 20.60 -12 -5 3 58.29 23.90 -12 -5 3 53.09 21.80 11 5 -3 93.89 25.80 -11 -5 3 61.69 21.60 -11 -5 3 90.39 22.00 10 5 -3 229.58 36.00 -10 -5 3 262.57 33.90 -10 -5 3 288.17 40.50 9 5 -3 157.48 29.00 -9 -5 3 170.68 28.80 -9 -5 3 153.88 24.20 8 5 -3 0.40 7.30 -8 -5 3 -3.70 6.60 -8 -5 3 -7.80 6.90 -8 -5 3 -7.70 6.00 7 5 -3 -0.90 6.90 -7 -5 3 2.00 7.00 -7 -5 3 3.30 7.70 -7 -5 3 -4.30 7.30 6 5 -3 32.30 11.60 6 5 -3 29.90 10.10 6 5 -3 45.10 10.60 -6 -5 3 25.80 11.40 -6 -5 3 39.50 12.40 -6 -5 3 46.90 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7.50 2 -5 3 10.30 6.80 2 -5 3 13.20 8.10 2 -5 3 8.00 6.90 -3 5 -3 2.00 5.80 -3 5 -3 5.40 6.70 3 -5 3 1.70 6.10 3 -5 3 -3.40 4.40 3 -5 3 3.40 6.30 3 -5 3 0.10 5.20 -4 5 -3 474.65 33.00 -4 5 -3 408.36 30.30 -4 5 -3 449.26 38.30 4 -5 3 402.76 36.20 4 -5 3 392.96 25.60 4 -5 3 445.96 37.70 4 -5 3 378.76 35.80 -5 5 -3 100.69 19.80 -5 5 -3 89.89 18.50 5 -5 3 100.19 19.80 5 -5 3 94.19 16.10 5 -5 3 75.39 18.00 5 -5 3 97.79 19.30 -6 5 -3 203.08 29.80 -6 5 -3 200.78 27.30 -6 5 -3 210.18 29.60 6 -5 3 228.48 30.90 6 -5 3 207.28 29.20 -7 5 -3 255.87 33.60 -7 5 -3 310.77 40.30 7 -5 3 256.77 34.40 -8 5 -3 81.69 24.50 -8 5 -3 45.40 17.60 8 -5 3 47.90 19.00 -9 5 -3 -3.00 11.70 -9 5 -3 5.10 13.20 9 -5 3 2.90 12.70 13 4 -3 34.40 20.20 12 4 -3 30.70 17.70 -12 -4 3 65.29 21.40 -12 -4 3 24.70 17.20 11 4 -3 52.99 19.80 -11 -4 3 77.59 22.40 -11 -4 3 74.29 20.80 10 4 -3 246.18 36.40 -10 -4 3 211.48 29.90 -10 -4 3 282.07 37.50 9 4 -3 14.60 12.20 -9 -4 3 22.10 13.00 -9 -4 3 18.60 11.80 8 4 -3 51.59 17.00 -8 -4 3 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29.20 -4 -7 -18 115.99 32.10 -5 -7 -18 86.29 27.80 4 -8 -18 7.90 17.00 3 -8 -18 7.80 17.20 3 -8 -18 22.60 17.30 2 -8 -18 11.50 17.90 2 -8 -18 41.80 20.70 1 -8 -18 101.89 27.50 1 -8 -18 146.89 35.40 0 -8 -18 26.00 18.60 0 -8 -18 32.70 20.20 -1 -8 -18 30.30 19.40 -1 -8 -18 11.70 15.90 -2 -8 -18 8.20 15.80 -2 -8 -18 5.40 13.00 -3 -8 -18 47.90 21.10 -3 -8 -18 45.30 22.00 -4 -8 -18 -6.20 13.20 -4 -8 -18 8.20 15.10 -5 -8 -18 5.80 14.80 3 -9 -18 126.69 34.00 3 -9 -18 133.79 33.10 2 -9 -18 29.80 20.70 2 -9 -18 54.59 25.10 1 -9 -18 74.09 25.50 1 -9 -18 69.69 24.80 0 -9 -18 67.49 23.50 0 -9 -18 -0.60 14.80 -1 -9 -18 -4.10 13.00 -1 -9 -18 14.00 14.80 -2 -9 -18 2.90 13.00 -2 -9 -18 4.30 13.90 -3 -9 -18 75.89 25.10 -3 -9 -18 44.20 21.00 -4 -9 -18 68.39 24.60 -4 -9 -18 75.39 23.60 -5 -9 -18 246.88 45.30 -6 -9 -18 193.08 46.10 2 -10 -18 18.70 19.20 2 -10 -18 10.70 17.20 1 -10 -18 0.80 12.90 1 -10 -18 7.40 16.90 0 -10 -18 -5.30 14.30 0 -10 -18 0.40 15.40 -1 -10 -18 3.40 16.50 -1 -10 -18 -4.30 12.40 -2 -10 -18 5.50 16.60 -2 -10 -18 16.30 16.00 -3 -10 -18 58.79 23.60 -3 -10 -18 73.59 25.00 -4 -10 -18 48.70 21.40 -4 -10 -18 52.09 22.30 -5 -10 -18 99.19 30.70 -6 -10 -18 -4.80 16.10 1 -11 -18 24.90 19.70 0 -11 -18 22.20 18.10 -1 -11 -18 5.70 15.70 -2 -11 -18 0.80 12.30 -3 -11 -18 1.80 14.50 -4 -11 -18 53.29 21.60 0 -12 -18 29.70 21.50 -1 -12 -18 -4.70 15.00 -2 -12 -18 46.20 21.80 -3 -12 -18 71.69 25.00 -4 -12 -18 243.08 39.50 2 1 -19 43.40 22.70 1 1 -19 8.80 17.70 0 1 -19 7.80 17.90 4 0 -19 32.50 22.50 3 0 -19 35.00 22.30 2 0 -19 5.60 18.30 1 0 -19 -0.20 13.90 0 0 -19 27.20 21.80 -1 0 -19 61.79 26.40 4 -1 -19 50.49 26.00 3 -1 -19 9.50 15.60 2 -1 -19 4.90 15.20 1 -1 -19 -18.20 10.40 0 -1 -19 6.60 17.10 -1 -1 -19 51.59 23.70 -2 -1 -19 110.29 32.50 4 -2 -19 6.50 15.90 3 -2 -19 -4.30 14.10 2 -2 -19 13.20 16.20 1 -2 -19 110.39 31.60 0 -2 -19 70.69 26.00 -1 -2 -19 146.49 35.00 -2 -2 -19 30.80 19.10 -3 -2 -19 14.70 18.20 4 -3 -19 11.80 17.90 3 -3 -19 9.70 15.10 2 -3 -19 17.10 17.60 1 -3 -19 13.70 16.60 1 -3 -19 1.60 13.30 0 -3 -19 35.20 20.90 0 -3 -19 69.19 25.40 -1 -3 -19 16.40 20.10 -1 -3 -19 17.30 28.80 -2 -3 -19 -4.50 15.30 -3 -3 -19 28.40 19.00 -4 -3 -19 13.10 17.90 4 -4 -19 20.10 20.50 3 -4 -19 -1.00 15.80 2 -4 -19 3.10 13.50 2 -4 -19 -3.40 13.60 1 -4 -19 12.70 16.80 1 -4 -19 -9.90 11.40 0 -4 -19 134.49 33.00 0 -4 -19 117.69 31.80 -1 -4 -19 83.69 27.20 -1 -4 -19 33.50 18.30 -2 -4 -19 65.49 23.80 -3 -4 -19 63.99 25.60 -4 -4 -19 20.30 19.40 4 -5 -19 -16.70 13.80 3 -5 -19 68.19 27.50 2 -5 -19 41.30 21.50 2 -5 -19 35.70 22.50 1 -5 -19 150.58 33.60 1 -5 -19 92.19 29.30 0 -5 -19 170.78 35.60 0 -5 -19 86.69 28.20 -1 -5 -19 74.99 25.10 -1 -5 -19 63.19 27.20 -2 -5 -19 -8.70 10.30 -2 -5 -19 4.90 15.80 -3 -5 -19 8.50 15.50 -4 -5 -19 5.30 15.70 4 -6 -19 -4.50 15.70 3 -6 -19 -4.00 13.00 2 -6 -19 10.60 17.60 2 -6 -19 10.70 14.00 1 -6 -19 1.40 14.10 1 -6 -19 5.70 16.60 0 -6 -19 2.30 16.00 0 -6 -19 13.50 17.10 -1 -6 -19 -1.20 14.20 -1 -6 -19 4.60 15.40 -2 -6 -19 78.99 26.00 -2 -6 -19 59.49 26.10 -3 -6 -19 16.00 17.60 -3 -6 -19 -14.80 13.50 -4 -6 -19 4.60 14.40 3 -7 -19 -8.40 13.60 2 -7 -19 26.30 21.80 2 -7 -19 28.90 17.60 1 -7 -19 112.19 30.60 1 -7 -19 110.99 30.70 0 -7 -19 152.18 34.40 0 -7 -19 163.88 36.50 -1 -7 -19 209.78 41.20 -1 -7 -19 109.19 28.10 -2 -7 -19 -1.30 13.60 -2 -7 -19 23.10 18.60 -3 -7 -19 24.70 18.70 -3 -7 -19 6.80 16.10 -4 -7 -19 6.80 16.60 3 -8 -19 33.30 20.90 2 -8 -19 49.60 23.70 1 -8 -19 74.29 26.60 1 -8 -19 40.20 23.00 0 -8 -19 40.80 21.70 0 -8 -19 7.90 16.00 -1 -8 -19 10.50 16.70 -1 -8 -19 7.70 16.10 -2 -8 -19 3.60 15.10 -2 -8 -19 3.20 14.50 -3 -8 -19 -11.40 11.60 -3 -8 -19 -9.40 12.30 -4 -8 -19 50.69 21.40 2 -9 -19 -11.50 11.40 1 -9 -19 18.90 17.90 1 -9 -19 0.80 14.70 0 -9 -19 9.40 15.70 0 -9 -19 10.10 17.90 -1 -9 -19 41.30 20.50 -1 -9 -19 17.20 16.10 -2 -9 -19 -7.00 15.10 -2 -9 -19 -8.10 13.00 -3 -9 -19 4.90 17.90 -3 -9 -19 -0.10 15.60 -4 -9 -19 7.00 15.10 -4 -9 -19 6.90 16.10 1 -10 -19 165.08 37.30 1 -10 -19 154.08 35.20 0 -10 -19 34.90 21.10 0 -10 -19 31.70 22.30 -1 -10 -19 20.20 20.00 -1 -10 -19 -11.10 13.80 -2 -10 -19 7.70 15.60 -2 -10 -19 -4.40 16.10 -3 -10 -19 7.40 18.20 -3 -10 -19 33.50 21.50 -4 -10 -19 26.40 21.30 -4 -10 -19 42.90 23.70 -1 -11 -19 7.20 15.70 -2 -11 -19 7.60 17.70 2 -2 -20 -2.90 13.60 1 -2 -20 43.20 21.80 0 -2 -20 1.60 17.80 -1 -2 -20 -10.10 14.60 2 -3 -20 -7.10 12.70 1 -3 -20 29.10 20.80 0 -3 -20 47.50 24.20 -1 -3 -20 166.58 37.30 -2 -3 -20 87.09 29.80 2 -4 -20 -14.30 13.50 1 -4 -20 30.20 19.70 0 -4 -20 127.29 34.70 -1 -4 -20 80.19 29.10 -2 -4 -20 53.99 25.80 2 -5 -20 54.19 23.20 1 -5 -20 5.40 15.90 0 -5 -20 -2.10 13.80 -1 -5 -20 20.20 19.00 -2 -5 -20 25.60 19.10 -3 -5 -20 127.49 34.80 2 -6 -20 22.50 17.60 1 -6 -20 5.80 16.90 0 -6 -20 137.39 34.40 -1 -6 -20 113.39 30.10 -2 -6 -20 7.00 17.10 -3 -6 -20 39.60 22.30 1 -7 -20 73.39 26.20 0 -7 -20 11.40 17.60 -1 -7 -20 -1.30 14.10 -2 -7 -20 0.50 15.90 -3 -7 -20 0.20 18.50 1 -8 -20 -4.50 13.70 0 -8 -20 63.29 25.50 -1 -8 -20 48.90 24.30 -2 -8 -20 19.50 19.10 -1 -9 -20 12.10 18.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 27873 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.50317(5) 0.32880(4) 0.25178(4) 0.03312(18) Uani 1 1 d . . . . . Se2 Se 0.37394(6) 0.27797(4) 0.36987(4) 0.03736(19) Uani 1 1 d . . . . . O1 O 0.7391(3) 0.1220(3) 0.5451(3) 0.0370(9) Uani 1 1 d . . . . . H021 H 0.724828 0.141138 0.491450 0.055 Uiso 1 1 calc R U . . . O2 O 0.2678(4) 0.3502(3) 0.0843(3) 0.0377(9) Uani 1 1 d . . . . . H2O2 H 0.252674 0.389342 0.116180 0.057 Uiso 1 1 calc R U . . . N2 N 0.1340(4) 0.4092(4) 0.2220(3) 0.0317(10) Uani 1 1 d . . . . . H0N2 H 0.195745 0.346036 0.228177 0.038 Uiso 1 1 calc R U . . . N1 N 0.7758(4) 0.2257(3) 0.3740(3) 0.0321(10) Uani 1 1 d . . . . . H0N1 H 0.720804 0.189719 0.369363 0.039 Uiso 1 1 calc R U . . . C11 C 1.0519(5) 0.0684(4) 0.6772(3) 0.0236(10) Uani 1 1 d . . . . . H11 H 1.084141 0.043634 0.736333 0.028 Uiso 1 1 calc R U . . . C33 C -0.0927(5) 0.2941(4) 0.0253(3) 0.0283(11) Uani 1 1 d . . . . . C32 C 0.0305(5) 0.2489(4) -0.0065(3) 0.0270(11) Uani 1 1 d . . . . . H32 H 0.030626 0.206109 -0.042588 0.032 Uiso 1 1 calc R U . . . C13 C 1.0918(5) 0.1287(4) 0.5263(3) 0.0259(11) Uani 1 1 d . . . . . H13 H 1.148927 0.146751 0.482602 0.031 Uiso 1 1 calc R U . . . C12 C 1.1424(5) 0.0926(4) 0.6138(3) 0.0253(11) Uani 1 1 d . . . . . C31 C 0.1530(5) 0.2639(4) 0.0126(3) 0.0260(11) Uani 1 1 d . . . . . C29 C 0.0288(5) 0.3752(4) 0.1012(4) 0.0291(11) Uani 1 1 d . . . . . C8 C 0.9578(5) 0.1389(4) 0.5017(3) 0.0258(11) Uani 1 1 d . . . . . C10 C 0.9157(5) 0.0794(4) 0.6568(3) 0.0260(11) Uani 1 1 d . . . . . C6 C 0.7269(5) 0.3435(4) 0.3510(3) 0.0283(11) Uani 1 1 d . . . . . C30 C 0.1505(5) 0.3297(4) 0.0665(3) 0.0288(11) Uani 1 1 d . . . . . C7 C 0.9192(5) 0.1647(4) 0.4056(4) 0.0326(12) Uani 1 1 d . . . . . H7A H 0.974420 0.207912 0.371642 0.039 Uiso 1 1 calc R U . . . H7B H 0.943342 0.094393 0.393313 0.039 Uiso 1 1 calc R U . . . C34 C -0.0900(5) 0.3561(4) 0.0801(3) 0.0300(12) Uani 1 1 d . . . . . H34 H -0.170227 0.385796 0.103452 0.036 Uiso 1 1 calc R U . . . C9 C 0.8705(5) 0.1151(4) 0.5665(4) 0.0269(11) Uani 1 1 d . . . . . C1 C 0.6010(5) 0.4034(4) 0.2995(3) 0.0298(12) Uani 1 1 d . . . . . C18 C 1.2908(5) 0.0835(4) 0.6385(3) 0.0269(11) Uani 1 1 d . . . . . C5 C 0.7953(6) 0.4009(4) 0.3818(4) 0.0342(13) Uani 1 1 d . . . . . H5 H 0.878949 0.362372 0.415430 0.041 Uiso 1 1 calc R U . . . C36 C 0.3962(5) 0.1330(5) 0.0492(4) 0.0381(14) Uani 1 1 d . . . . . H00D H 0.412770 0.173521 0.085865 0.057 Uiso 1 1 calc R U . . . H00E H 0.365295 0.072451 0.083736 0.057 Uiso 1 1 calc R U . . . H00F H 0.479330 0.103476 0.024917 0.057 Uiso 1 1 calc R U . . . C28 C 0.0211(6) 0.4520(5) 0.1542(4) 0.0368(13) Uani 1 1 d . . . . . H28A H 0.021153 0.524725 0.114964 0.044 Uiso 1 1 calc R U . . . H28B H -0.064354 0.462456 0.181566 0.044 Uiso 1 1 calc R U . . . C27 C 0.1426(5) 0.4699(4) 0.2769(4) 0.0323(12) Uani 1 1 d . . . . . C39 C -0.2244(9) 0.2771(11) 0.0011(8) 0.1062(19) Uani 1 1 d . . . . . C35 C 0.2855(5) 0.2128(4) -0.0264(4) 0.0326(12) Uani 1 1 d . . . . . C14 C 0.8225(5) 0.0484(5) 0.7294(4) 0.0329(12) Uani 1 1 d . . . . . C2 C 0.5478(6) 0.5180(4) 0.2824(4) 0.0375(13) Uani 1 1 d . . . . . H2 H 0.464486 0.557363 0.248549 0.045 Uiso 1 1 calc R U . . . C20 C 1.3888(5) 0.0258(5) 0.5831(4) 0.0335(12) Uani 1 1 d . . . . . H212 H 1.361501 0.066385 0.521738 0.050 Uiso 1 1 calc R U . . . H112 H 1.480044 0.024207 0.596864 0.050 Uiso 1 1 calc R U . . . H00I H 1.386586 -0.049511 0.595991 0.050 Uiso 1 1 calc R U . . . C22 C 0.2454(6) 0.4242(4) 0.3485(4) 0.0322(12) Uani 1 1 d . . . . . C15 C 0.6943(6) 0.1498(5) 0.7204(4) 0.0431(15) Uani 1 1 d . . . . . H00K H 0.646509 0.173739 0.663146 0.065 Uiso 1 1 calc R U . . . H00L H 0.635224 0.128781 0.764811 0.065 Uiso 1 1 calc R U . . . H00M H 0.721233 0.210070 0.727677 0.065 Uiso 1 1 calc R U . . . C26 C 0.0538(6) 0.5799(5) 0.2614(4) 0.0422(15) Uani 1 1 d . . . . . H26 H -0.015025 0.612133 0.215255 0.051 Uiso 1 1 calc R U . . . C4 C 0.7400(6) 0.5165(4) 0.3631(4) 0.0402(14) Uani 1 1 d . . . . . H4 H 0.787652 0.554531 0.383704 0.048 Uiso 1 1 calc R U . . . C37 C 0.3363(6) 0.3065(5) -0.0838(4) 0.0429(15) Uani 1 1 d . . . . . H01A H 0.350699 0.350406 -0.049427 0.064 Uiso 1 1 calc R U . . . H01B H 0.420945 0.274571 -0.105559 0.064 Uiso 1 1 calc R U . . . H01C H 0.269356 0.353436 -0.132481 0.064 Uiso 1 1 calc R U . . . C17 C 0.8927(6) 0.0152(6) 0.8213(4) 0.0467(16) Uani 1 1 d . . . . . H01D H 0.830995 -0.003491 0.864506 0.070 Uiso 1 1 calc R U . . . H01E H 0.973076 -0.048541 0.830115 0.070 Uiso 1 1 calc R U . . . H01F H 0.918215 0.076760 0.827177 0.070 Uiso 1 1 calc R U . . . C3 C 0.6160(7) 0.5748(5) 0.3145(4) 0.0449(16) Uani 1 1 d . . . . . H3 H 0.578522 0.651624 0.303385 0.054 Uiso 1 1 calc R U . . . C16 C 0.7804(6) -0.0511(5) 0.7228(4) 0.0416(14) Uani 1 1 d . . . . . H01G H 0.735909 -0.031883 0.665293 0.062 Uiso 1 1 calc R U . . . H01H H 0.860413 -0.115358 0.732625 0.062 Uiso 1 1 calc R U . . . H01I H 0.718731 -0.067966 0.766550 0.062 Uiso 1 1 calc R U . . . C23 C 0.2571(7) 0.4861(5) 0.4010(4) 0.0437(15) Uani 1 1 d . . . . . H23 H 0.325624 0.455354 0.447301 0.052 Uiso 1 1 calc R U . . . C21 C 1.2992(6) 0.2022(5) 0.6194(5) 0.0443(15) Uani 1 1 d . . . . . H01J H 1.269045 0.244928 0.558677 0.066 Uiso 1 1 calc R U . . . H01K H 1.241632 0.237788 0.656298 0.066 Uiso 1 1 calc R U . . . H01L H 1.392068 0.198117 0.631364 0.066 Uiso 1 1 calc R U . . . C19 C 1.3383(6) 0.0165(6) 0.7341(4) 0.0423(15) Uani 1 1 d . . . . . H01M H 1.278585 0.050645 0.770875 0.063 Uiso 1 1 calc R U . . . H01N H 1.336462 -0.058717 0.745629 0.063 Uiso 1 1 calc R U . . . H01O H 1.429920 0.015002 0.746501 0.063 Uiso 1 1 calc R U . . . C25 C 0.0698(7) 0.6395(5) 0.3156(5) 0.0509(17) Uani 1 1 d . . . . . H25 H 0.012515 0.712751 0.303972 0.061 Uiso 1 1 calc R U . . . C24 C 0.1681(8) 0.5935(6) 0.3859(5) 0.0564(19) Uani 1 1 d . . . . . H24 H 0.174665 0.633941 0.422772 0.068 Uiso 1 1 calc R U . . . C38 C 0.2636(6) 0.1445(6) -0.0820(4) 0.0464(16) Uani 1 1 d . . . . . H01P H 0.231501 0.085036 -0.046690 0.070 Uiso 1 1 calc R U . . . H01Q H 0.196862 0.192069 -0.130740 0.070 Uiso 1 1 calc R U . . . H01R H 0.348450 0.113204 -0.103818 0.070 Uiso 1 1 calc R U . . . C40 C -0.2135(9) 0.2041(9) -0.0507(8) 0.1062(19) Uani 1 1 d . . . . . H11S H -0.172810 0.231160 -0.103865 0.159 Uiso 1 1 calc R U . . . H11T H -0.157362 0.129640 -0.017463 0.159 Uiso 1 1 calc R U . . . H01U H -0.303034 0.202919 -0.065238 0.159 Uiso 1 1 calc R U . . . C41 C -0.3254(9) 0.3902(9) -0.0483(8) 0.1062(19) Uani 1 1 d . . . . . H01V H -0.333839 0.439897 -0.014618 0.159 Uiso 1 1 calc R U . . . H01W H -0.293589 0.420827 -0.104247 0.159 Uiso 1 1 calc R U . . . H11W H -0.413002 0.381848 -0.057477 0.159 Uiso 1 1 calc R U . . . C42 C -0.2875(9) 0.2320(10) 0.0822(7) 0.1062(19) Uani 1 1 d . . . . . H01$ H -0.296141 0.278902 0.118263 0.159 Uiso 1 1 calc R U . . . H01 H -0.376403 0.230545 0.066541 0.159 Uiso 1 1 calc R U . . . H01T H -0.230731 0.157266 0.114317 0.159 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 0.0304(3) 0.0357(3) 0.0300(3) -0.0143(2) -0.0072(2) -0.0017(2) Se2 0.0450(4) 0.0307(3) 0.0329(3) -0.0053(2) -0.0057(3) -0.0121(3) O1 0.0209(18) 0.047(2) 0.042(2) -0.0139(18) -0.0049(17) -0.0090(17) O2 0.0252(19) 0.047(2) 0.052(3) -0.028(2) 0.0011(18) -0.0145(17) N2 0.027(2) 0.030(2) 0.038(3) -0.018(2) -0.006(2) -0.0003(19) N1 0.029(2) 0.024(2) 0.040(3) -0.0087(19) -0.011(2) -0.0050(18) C11 0.025(3) 0.021(2) 0.025(3) -0.010(2) -0.002(2) -0.005(2) C33 0.022(3) 0.031(3) 0.033(3) -0.008(2) 0.002(2) -0.012(2) C32 0.027(3) 0.030(3) 0.027(3) -0.012(2) -0.002(2) -0.009(2) C13 0.027(3) 0.017(2) 0.031(3) -0.007(2) 0.002(2) -0.004(2) C12 0.025(3) 0.019(2) 0.035(3) -0.013(2) 0.000(2) -0.005(2) C31 0.019(2) 0.029(3) 0.030(3) -0.008(2) 0.003(2) -0.010(2) C29 0.025(3) 0.032(3) 0.033(3) -0.015(2) 0.003(2) -0.008(2) C8 0.026(3) 0.019(2) 0.031(3) -0.010(2) -0.005(2) -0.002(2) C10 0.022(2) 0.023(2) 0.033(3) -0.011(2) 0.002(2) -0.004(2) C6 0.035(3) 0.022(2) 0.026(3) -0.008(2) 0.001(2) -0.007(2) C30 0.024(3) 0.030(3) 0.034(3) -0.011(2) -0.002(2) -0.011(2) C7 0.030(3) 0.027(3) 0.036(3) -0.012(2) -0.005(2) 0.000(2) C34 0.021(3) 0.035(3) 0.033(3) -0.013(2) 0.004(2) -0.004(2) C9 0.021(2) 0.020(2) 0.037(3) -0.010(2) -0.007(2) -0.002(2) C1 0.032(3) 0.029(3) 0.024(3) -0.008(2) -0.001(2) -0.006(2) C18 0.022(2) 0.026(2) 0.034(3) -0.011(2) 0.003(2) -0.008(2) C5 0.039(3) 0.025(3) 0.035(3) -0.006(2) -0.005(2) -0.009(2) C36 0.022(3) 0.041(3) 0.050(4) -0.017(3) 0.006(3) -0.007(2) C28 0.026(3) 0.037(3) 0.048(4) -0.021(3) -0.003(3) -0.004(2) C27 0.033(3) 0.030(3) 0.039(3) -0.016(2) 0.008(2) -0.013(2) C39 0.055(3) 0.149(5) 0.142(5) -0.060(4) -0.001(3) -0.057(3) C35 0.025(3) 0.036(3) 0.034(3) -0.013(2) 0.003(2) -0.004(2) C14 0.027(3) 0.040(3) 0.032(3) -0.011(2) 0.005(2) -0.010(2) C2 0.038(3) 0.030(3) 0.034(3) -0.003(2) -0.002(3) -0.003(2) C20 0.026(3) 0.035(3) 0.038(3) -0.013(2) 0.000(2) -0.007(2) C22 0.040(3) 0.035(3) 0.028(3) -0.013(2) 0.008(2) -0.019(3) C15 0.030(3) 0.050(4) 0.051(4) -0.022(3) 0.009(3) -0.007(3) C26 0.031(3) 0.041(3) 0.062(4) -0.027(3) 0.007(3) -0.010(3) C4 0.055(4) 0.029(3) 0.039(3) -0.012(2) 0.001(3) -0.017(3) C37 0.031(3) 0.054(4) 0.039(3) -0.010(3) 0.009(3) -0.012(3) C17 0.033(3) 0.069(4) 0.033(3) -0.011(3) 0.010(3) -0.015(3) C3 0.059(4) 0.021(3) 0.046(4) -0.009(2) -0.005(3) -0.003(3) C16 0.035(3) 0.040(3) 0.049(4) -0.012(3) 0.016(3) -0.016(3) C23 0.058(4) 0.051(4) 0.034(3) -0.023(3) 0.007(3) -0.025(3) C21 0.032(3) 0.035(3) 0.072(5) -0.023(3) 0.000(3) -0.013(3) C19 0.029(3) 0.065(4) 0.036(3) -0.025(3) -0.004(3) -0.011(3) C25 0.048(4) 0.038(3) 0.079(5) -0.038(3) 0.022(4) -0.012(3) C24 0.076(5) 0.063(4) 0.055(4) -0.043(4) 0.021(4) -0.032(4) C38 0.033(3) 0.064(4) 0.048(4) -0.033(3) 0.002(3) -0.007(3) C40 0.055(3) 0.149(5) 0.142(5) -0.060(4) -0.001(3) -0.057(3) C41 0.055(3) 0.149(5) 0.142(5) -0.060(4) -0.001(3) -0.057(3) C42 0.055(3) 0.149(5) 0.142(5) -0.060(4) -0.001(3) -0.057(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 C1 Se1 Se2 99.16(16) . . ? C22 Se2 Se1 96.39(16) . . ? C9 O1 H021 109.5 . . ? C30 O2 H2O2 109.5 . . ? C27 N2 C28 120.1(4) . . ? C27 N2 H0N2 120.0 . . ? C28 N2 H0N2 120.0 . . ? C6 N1 C7 120.2(4) . . ? C6 N1 H0N1 119.9 . . ? C7 N1 H0N1 119.9 . . ? C10 C11 C12 123.8(5) . . ? C10 C11 H11 118.1 . . ? C12 C11 H11 118.1 . . ? C34 C33 C32 117.1(5) . . ? C34 C33 C39 121.1(6) . . ? C32 C33 C39 121.9(6) . . ? C31 C32 C33 123.9(5) . . ? C31 C32 H32 118.0 . . ? C33 C32 H32 118.0 . . ? C12 C13 C8 122.1(5) . . ? C12 C13 H13 119.0 . . ? C8 C13 H13 119.0 . . ? C13 C12 C11 116.9(4) . . ? C13 C12 C18 120.6(5) . . ? C11 C12 C18 122.5(5) . . ? C32 C31 C30 117.2(5) . . ? C32 C31 C35 121.0(5) . . ? C30 C31 C35 121.7(4) . . ? C34 C29 C30 119.2(5) . . ? C34 C29 C28 119.0(5) . . ? C30 C29 C28 121.7(5) . . ? C9 C8 C13 119.4(5) . . ? C9 C8 C7 122.9(5) . . ? C13 C8 C7 117.5(5) . . ? C11 C10 C9 116.8(5) . . ? C11 C10 C14 121.3(5) . . ? C9 C10 C14 121.9(4) . . ? C5 C6 C1 119.0(5) . . ? C5 C6 N1 121.5(5) . . ? C1 C6 N1 119.3(5) . . ? O2 C30 C31 119.2(5) . . ? O2 C30 C29 120.2(5) . . ? C31 C30 C29 120.7(5) . . ? N1 C7 C8 116.6(5) . . ? N1 C7 H7A 108.2 . . ? C8 C7 H7A 108.2 . . ? N1 C7 H7B 108.2 . . ? C8 C7 H7B 108.2 . . ? H7A C7 H7B 107.3 . . ? C33 C34 C29 122.0(5) . . ? C33 C34 H34 119.0 . . ? C29 C34 H34 119.0 . . ? O1 C9 C8 121.2(5) . . ? O1 C9 C10 117.7(5) . . ? C8 C9 C10 121.1(4) . . ? C2 C1 C6 119.5(5) . . ? C2 C1 Se1 119.5(4) . . ? C6 C1 Se1 121.0(4) . . ? C19 C18 C20 107.3(4) . . ? C19 C18 C21 109.3(5) . . ? C20 C18 C21 108.8(5) . . ? C19 C18 C12 112.6(4) . . ? C20 C18 C12 110.3(4) . . ? C21 C18 C12 108.4(4) . . ? C6 C5 C4 120.3(5) . . ? C6 C5 H5 119.8 . . ? C4 C5 H5 119.8 . . ? C35 C36 H00D 109.5 . . ? C35 C36 H00E 109.5 . . ? H00D C36 H00E 109.5 . . ? C35 C36 H00F 109.5 . . ? H00D C36 H00F 109.5 . . ? H00E C36 H00F 109.5 . . ? N2 C28 C29 112.6(4) . . ? N2 C28 H28A 109.1 . . ? C29 C28 H28A 109.1 . . ? N2 C28 H28B 109.1 . . ? C29 C28 H28B 109.1 . . ? H28A C28 H28B 107.8 . . ? N2 C27 C26 121.3(5) . . ? N2 C27 C22 120.5(5) . . ? C26 C27 C22 118.1(5) . . ? C40 C39 C42 107.4(9) . . ? C40 C39 C41 108.4(9) . . ? C42 C39 C41 105.7(9) . . ? C40 C39 C33 116.4(8) . . ? C42 C39 C33 109.8(8) . . ? C41 C39 C33 108.5(8) . . ? C38 C35 C37 108.5(5) . . ? C38 C35 C36 107.2(5) . . ? C37 C35 C36 109.8(5) . . ? C38 C35 C31 112.3(5) . . ? C37 C35 C31 109.5(4) . . ? C36 C35 C31 109.6(4) . . ? C17 C14 C10 112.2(4) . . ? C17 C14 C16 108.1(5) . . ? C10 C14 C16 109.7(4) . . ? C17 C14 C15 106.5(5) . . ? C10 C14 C15 110.1(5) . . ? C16 C14 C15 110.1(5) . . ? C3 C2 C1 121.2(5) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C18 C20 H212 109.5 . . ? C18 C20 H112 109.5 . . ? H212 C20 H112 109.5 . . ? C18 C20 H00I 109.5 . . ? H212 C20 H00I 109.5 . . ? H112 C20 H00I 109.5 . . ? C23 C22 C27 120.5(5) . . ? C23 C22 Se2 119.3(5) . . ? C27 C22 Se2 120.1(4) . . ? C14 C15 H00K 109.5 . . ? C14 C15 H00L 109.5 . . ? H00K C15 H00L 109.5 . . ? C14 C15 H00M 109.5 . . ? H00K C15 H00M 109.5 . . ? H00L C15 H00M 109.5 . . ? C25 C26 C27 119.5(6) . . ? C25 C26 H26 120.2 . . ? C27 C26 H26 120.2 . . ? C3 C4 C5 120.8(6) . . ? C3 C4 H4 119.6 . . ? C5 C4 H4 119.6 . . ? C35 C37 H01A 109.5 . . ? C35 C37 H01B 109.5 . . ? H01A C37 H01B 109.5 . . ? C35 C37 H01C 109.5 . . ? H01A C37 H01C 109.5 . . ? H01B C37 H01C 109.5 . . ? C14 C17 H01D 109.5 . . ? C14 C17 H01E 109.5 . . ? H01D C17 H01E 109.5 . . ? C14 C17 H01F 109.5 . . ? H01D C17 H01F 109.5 . . ? H01E C17 H01F 109.5 . . ? C4 C3 C2 119.1(5) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C14 C16 H01G 109.5 . . ? C14 C16 H01H 109.5 . . ? H01G C16 H01H 109.5 . . ? C14 C16 H01I 109.5 . . ? H01G C16 H01I 109.5 . . ? H01H C16 H01I 109.5 . . ? C22 C23 C24 120.9(6) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C18 C21 H01J 109.5 . . ? C18 C21 H01K 109.5 . . ? H01J C21 H01K 109.5 . . ? C18 C21 H01L 109.5 . . ? H01J C21 H01L 109.5 . . ? H01K C21 H01L 109.5 . . ? C18 C19 H01M 109.5 . . ? C18 C19 H01N 109.5 . . ? H01M C19 H01N 109.5 . . ? C18 C19 H01O 109.5 . . ? H01M C19 H01O 109.5 . . ? H01N C19 H01O 109.5 . . ? C24 C25 C26 121.9(6) . . ? C24 C25 H25 119.1 . . ? C26 C25 H25 119.1 . . ? C25 C24 C23 119.1(6) . . ? C25 C24 H24 120.5 . . ? C23 C24 H24 120.5 . . ? C35 C38 H01P 109.5 . . ? C35 C38 H01Q 109.5 . . ? H01P C38 H01Q 109.5 . . ? C35 C38 H01R 109.5 . . ? H01P C38 H01R 109.5 . . ? H01Q C38 H01R 109.5 . . ? C39 C40 H11S 109.5 . . ? C39 C40 H11T 109.5 . . ? H11S C40 H11T 109.5 . . ? C39 C40 H01U 109.5 . . ? H11S C40 H01U 109.5 . . ? H11T C40 H01U 109.5 . . ? C39 C41 H01V 109.5 . . ? C39 C41 H01W 109.5 . . ? H01V C41 H01W 109.5 . . ? C39 C41 H11W 109.5 . . ? H01V C41 H11W 109.5 . . ? H01W C41 H11W 109.5 . . ? C39 C42 H01$ 109.5 . . ? C39 C42 H01 109.5 . . ? H01$ C42 H01 109.5 . . ? C39 C42 H01T 109.5 . . ? H01$ C42 H01T 109.5 . . ? H01 C42 H01T 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 Se1 C1 1.918(5) . ? Se1 Se2 2.3432(9) . ? Se2 C22 1.913(5) . ? O1 C9 1.369(6) . ? O1 H021 0.8200 . ? O2 C30 1.368(6) . ? O2 H2O2 0.8200 . ? N2 C27 1.387(7) . ? N2 C28 1.450(7) . ? N2 H0N2 0.8600 . ? N1 C6 1.411(6) . ? N1 C7 1.459(6) . ? N1 H0N1 0.8600 . ? C11 C10 1.397(7) . ? C11 C12 1.400(7) . ? C11 H11 0.9300 . ? C33 C34 1.385(7) . ? C33 C32 1.394(7) . ? C33 C39 1.514(9) . ? C32 C31 1.387(7) . ? C32 H32 0.9300 . ? C13 C12 1.386(7) . ? C13 C8 1.394(7) . ? C13 H13 0.9300 . ? C12 C18 1.542(7) . ? C31 C30 1.403(7) . ? C31 C35 1.548(7) . ? C29 C34 1.388(7) . ? C29 C30 1.407(7) . ? C29 C28 1.504(7) . ? C8 C9 1.389(8) . ? C8 C7 1.504(7) . ? C10 C9 1.412(7) . ? C10 C14 1.535(8) . ? C6 C5 1.375(7) . ? C6 C1 1.409(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C34 H34 0.9300 . ? C1 C2 1.383(7) . ? C18 C19 1.511(7) . ? C18 C20 1.526(7) . ? C18 C21 1.533(7) . ? C5 C4 1.394(7) . ? C5 H5 0.9300 . ? C36 C35 1.544(7) . ? C36 H00D 0.9600 . ? C36 H00E 0.9600 . ? C36 H00F 0.9600 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C27 C26 1.410(7) . ? C27 C22 1.418(8) . ? C39 C40 1.442(14) . ? C39 C42 1.482(15) . ? C39 C41 1.511(15) . ? C35 C38 1.519(8) . ? C35 C37 1.524(8) . ? C14 C17 1.524(8) . ? C14 C16 1.538(8) . ? C14 C15 1.541(7) . ? C2 C3 1.379(8) . ? C2 H2 0.9300 . ? C20 H212 0.9600 . ? C20 H112 0.9600 . ? C20 H00I 0.9600 . ? C22 C23 1.377(8) . ? C15 H00K 0.9600 . ? C15 H00L 0.9600 . ? C15 H00M 0.9600 . ? C26 C25 1.387(8) . ? C26 H26 0.9300 . ? C4 C3 1.372(8) . ? C4 H4 0.9300 . ? C37 H01A 0.9600 . ? C37 H01B 0.9600 . ? C37 H01C 0.9600 . ? C17 H01D 0.9600 . ? C17 H01E 0.9600 . ? C17 H01F 0.9600 . ? C3 H3 0.9300 . ? C16 H01G 0.9600 . ? C16 H01H 0.9600 . ? C16 H01I 0.9600 . ? C23 C24 1.385(9) . ? C23 H23 0.9300 . ? C21 H01J 0.9600 . ? C21 H01K 0.9600 . ? C21 H01L 0.9600 . ? C19 H01M 0.9600 . ? C19 H01N 0.9600 . ? C19 H01O 0.9600 . ? C25 C24 1.376(10) . ? C25 H25 0.9300 . ? C24 H24 0.9300 . ? C38 H01P 0.9600 . ? C38 H01Q 0.9600 . ? C38 H01R 0.9600 . ? C40 H11S 0.9600 . ? C40 H11T 0.9600 . ? C40 H01U 0.9600 . ? C41 H01V 0.9600 . ? C41 H01W 0.9600 . ? C41 H11W 0.9600 . ? C42 H01$ 0.9600 . ? C42 H01 0.9600 . ? C42 H01T 0.9600 . ?