#------------------------------------------------------------------------------ #$Date: 2021-09-08 01:56:17 +0300 (Wed, 08 Sep 2021) $ #$Revision: 269037 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708229.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_7708229 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 'C3.71 H2.86 N0.29 O0.29 Se0.29' _chemical_formula_weight 78.62 _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 68.735(2) _cell_angle_beta 68.016(2) _cell_angle_gamma 89.905(2) _cell_formula_units_Z 28 _cell_length_a 12.5499(8) _cell_length_b 12.6715(7) _cell_length_c 16.6217(11) _cell_measurement_reflns_used 3867 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 22.77 _cell_measurement_theta_min 2.37 _cell_volume 2256.5(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 296(2) _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.971 _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 0.0986 _diffrn_reflns_av_unetI/netI 0.1269 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.971 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 29227 _diffrn_reflns_point_group_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.971 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.197 _diffrn_reflns_theta_min 2.658 _exptl_absorpt_coefficient_mu 3.303 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6151 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour golden _exptl_crystal_density_diffrn 1.620 _exptl_crystal_density_meas 1.620 _exptl_crystal_density_method '\f and \w scans' _exptl_crystal_description rectangular _exptl_crystal_F_000 812 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.695 _refine_diff_density_min -0.904 _refine_diff_density_rms 0.125 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 581 _refine_ls_number_reflns 11863 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.984 _refine_ls_R_factor_all 0.1097 _refine_ls_R_factor_gt 0.0601 _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^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1199 _refine_ls_wR_factor_ref 0.1421 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7148 _reflns_number_total 11863 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01565f3.cif _cod_data_source_block shelx_CCDC2 _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 7708229 _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 TT_a.res in P-1 shelx.res created by SHELXL-2016/6 at 16:31:20 on 10-Aug-2017 CELL 0.71073 12.5499 12.6715 16.6217 68.735 68.016 89.905 ZERR 28.00 0.0008 0.0007 0.0011 0.002 0.002 0.002 LATT 1 SFAC C H N O SE UNIT 104 80 8 8 8 MERG 2 FMAP 2 PLAN 20 ACTA BOND $H L.S. 10 TEMP 23.00 WGHT 0.031900 FVAR 0.43569 SE01 5 -0.093742 0.798554 0.537582 11.00000 0.02997 0.02730 = 0.03053 -0.00889 -0.01202 0.01077 SE02 5 0.068483 0.712681 0.536677 11.00000 0.03471 0.03284 = 0.03471 -0.01807 -0.01967 0.01550 SE03 5 0.216036 0.932290 -0.038039 11.00000 0.03425 0.03498 = 0.03104 -0.01813 -0.00695 -0.00426 SE04 5 0.301620 1.090519 -0.034428 11.00000 0.04042 0.02930 = 0.03190 -0.01158 -0.01505 -0.00343 O005 4 0.328574 0.643209 0.583974 11.00000 0.03759 0.03504 = 0.04398 -0.02542 -0.02094 0.01791 AFIX 147 H005 2 0.298045 0.646275 0.547509 11.00000 -1.50000 AFIX 0 O006 4 0.354582 1.393981 -0.069298 11.00000 0.04095 0.04002 = 0.05199 -0.01491 -0.03026 0.00550 AFIX 147 H006 2 0.352824 1.326578 -0.037614 11.00000 -1.50000 AFIX 0 O007 4 0.206055 0.701049 -0.107982 11.00000 0.03240 0.04980 = 0.04888 -0.03198 -0.00398 -0.01017 AFIX 147 H007 2 0.175092 0.715694 -0.061024 11.00000 -1.50000 AFIX 0 N008 3 0.239631 0.565222 0.492822 11.00000 0.02586 0.02814 = 0.02944 -0.01296 -0.01076 0.00542 O009 4 -0.396112 0.806069 0.604946 11.00000 0.03377 0.02196 = 0.05856 -0.00092 -0.00929 0.01177 AFIX 147 H009 2 -0.333424 0.835749 0.560311 11.00000 -1.50000 AFIX 0 N00A 3 0.034324 0.751838 0.012619 11.00000 0.02745 0.02542 = 0.02942 -0.01215 -0.00754 0.00230 N00B 3 0.432561 1.216947 0.020779 11.00000 0.03162 0.02875 = 0.03700 -0.02021 -0.01655 0.00582 N00C 3 -0.226318 0.974095 0.480413 11.00000 0.02725 0.02465 = 0.02898 -0.00990 -0.01368 0.00629 C00D 1 -0.029575 0.939089 0.426090 11.00000 0.03454 0.02879 = 0.02350 -0.01555 -0.01206 0.00985 C00E 1 -0.418389 1.004699 0.563283 11.00000 0.02852 0.02086 = 0.03175 -0.00871 -0.01685 0.00668 C00F 1 0.068742 0.892121 0.068490 11.00000 0.02931 0.03311 = 0.02913 -0.01344 -0.01244 0.00458 C00G 1 -0.008132 0.801642 0.080193 11.00000 0.02664 0.02604 = 0.03280 -0.01367 -0.01561 0.00829 C00H 1 0.349567 1.022580 0.068973 11.00000 0.02669 0.03125 = 0.02928 -0.01328 -0.00607 0.00168 C00I 1 -0.299227 1.044050 0.495559 11.00000 0.02847 0.02183 = 0.03101 -0.01099 -0.01466 0.00543 AFIX 43 H00I 2 -0.274066 1.122401 0.461676 11.00000 -1.20000 AFIX 0 C00J 1 0.006143 0.640741 -0.068668 11.00000 0.02761 0.02167 = 0.02411 -0.00653 -0.01070 0.00405 C00K 1 0.084156 0.966762 0.363070 11.00000 0.03516 0.02894 = 0.03463 -0.01621 -0.01365 0.01066 AFIX 43 H00K 2 0.137027 0.917574 0.373456 11.00000 -1.20000 AFIX 0 C00L 1 -0.038376 0.694806 -0.001649 11.00000 0.02621 0.02642 = 0.02587 -0.00816 -0.00778 0.00583 AFIX 43 H00L 2 -0.118127 0.688791 0.030840 11.00000 -1.20000 AFIX 0 C00M 1 -0.111531 1.011532 0.412882 11.00000 0.02837 0.02736 = 0.03468 -0.01776 -0.01693 0.00897 C00N 1 -0.491525 1.085661 0.576588 11.00000 0.03893 0.02464 = 0.03355 -0.01308 -0.01338 0.00729 AFIX 43 H00N 2 -0.463424 1.163179 0.540373 11.00000 -1.20000 AFIX 0 C00O 1 0.351527 0.458642 0.574647 11.00000 0.02357 0.02434 = 0.03039 -0.01169 -0.00908 0.01029 C00P 1 0.285938 0.473682 0.517135 11.00000 0.02589 0.02427 = 0.03065 -0.01165 -0.00844 0.00356 AFIX 43 H00P 2 0.276655 0.416108 0.496976 11.00000 -1.20000 AFIX 0 C00Q 1 0.413068 1.100876 0.082119 11.00000 0.02502 0.03144 = 0.02952 -0.01689 -0.00637 0.00803 C00R 1 0.544321 1.404701 -0.065294 11.00000 0.03180 0.03009 = 0.02868 -0.01670 -0.01263 0.00378 C00S 1 -0.462021 0.888377 0.616897 11.00000 0.03091 0.02979 = 0.03130 -0.00250 -0.01438 0.00618 C00T 1 0.094355 0.651454 0.441288 11.00000 0.02987 0.01827 = 0.03601 -0.01100 -0.01470 0.00385 C00U 1 0.180003 0.581358 0.432605 11.00000 0.03058 0.02746 = 0.03212 -0.01392 -0.01678 0.00527 C00V 1 0.525244 1.284439 -0.004241 11.00000 0.02678 0.03593 = 0.03788 -0.02101 -0.01318 0.00858 AFIX 43 H00V 2 0.581983 1.255547 0.017342 11.00000 -1.20000 AFIX 0 C00W 1 -0.605319 1.052040 0.642984 11.00000 0.03240 0.03481 = 0.04187 -0.02008 -0.01155 0.00987 AFIX 43 H00W 2 -0.653546 1.106405 0.651270 11.00000 -1.20000 AFIX 0 C00X 1 0.648541 1.474056 -0.092327 11.00000 0.03069 0.03787 = 0.04142 -0.01875 -0.01327 0.00612 AFIX 43 H00X 2 0.703915 1.442461 -0.070027 11.00000 -1.20000 AFIX 0 C00Y 1 0.037283 0.945732 0.132355 11.00000 0.03558 0.02965 = 0.03484 -0.01486 -0.01498 0.00398 AFIX 43 H00Y 2 0.086879 1.007149 0.123518 11.00000 -1.20000 AFIX 0 C00Z 1 0.446800 1.062434 0.157365 11.00000 0.02849 0.04346 = 0.04214 -0.01893 -0.01638 0.00805 AFIX 43 H00Z 2 0.489066 1.113388 0.167064 11.00000 -1.20000 AFIX 0 C010 1 0.321171 0.909249 0.129138 11.00000 0.03664 0.03353 = 0.04267 -0.01677 -0.01476 0.00548 AFIX 43 H010 2 0.279476 0.857709 0.119545 11.00000 -1.20000 AFIX 0 C011 1 0.370213 0.542195 0.607339 11.00000 0.02944 0.03056 = 0.03118 -0.01467 -0.00965 0.01211 C012 1 0.124432 0.646686 -0.120496 11.00000 0.02995 0.02436 = 0.03001 -0.00972 -0.00695 -0.00386 C013 1 -0.073518 1.114910 0.331836 11.00000 0.04161 0.02511 = 0.02993 -0.00890 -0.01879 0.00944 AFIX 43 H013 2 -0.125390 1.165308 0.321340 11.00000 -1.20000 AFIX 0 C014 1 0.670497 1.587561 -0.150996 11.00000 0.04297 0.02942 = 0.03924 -0.01251 -0.01410 -0.00095 AFIX 43 H014 2 0.741714 1.631615 -0.171094 11.00000 -1.20000 AFIX 0 C015 1 -0.037878 0.529655 -0.147721 11.00000 0.04105 0.03238 = 0.04099 -0.01681 -0.02367 0.00537 AFIX 43 H015 2 -0.091727 0.489321 -0.156326 11.00000 -1.20000 AFIX 0 C016 1 -0.075489 0.578592 -0.081835 11.00000 0.02811 0.03146 = 0.03629 -0.01527 -0.01574 0.00681 AFIX 43 H016 2 -0.154597 0.570747 -0.046007 11.00000 -1.20000 AFIX 0 C017 1 -0.646491 0.935999 0.697064 11.00000 0.03448 0.03531 = 0.03057 -0.00878 -0.01416 0.00507 AFIX 43 H017 2 -0.722342 0.912761 0.742532 11.00000 -1.20000 AFIX 0 C018 1 0.401094 0.359056 0.596943 11.00000 0.03142 0.02794 = 0.04139 -0.01050 -0.01071 0.00703 AFIX 43 H018 2 0.393656 0.305470 0.572442 11.00000 -1.20000 AFIX 0 C019 1 0.079536 0.540566 -0.200785 11.00000 0.04089 0.03601 = 0.03165 -0.01788 -0.01334 0.00378 AFIX 43 H019 2 0.104283 0.509353 -0.246258 11.00000 -1.20000 AFIX 0 C01A 1 0.036333 0.676052 0.381997 11.00000 0.03672 0.03256 = 0.03596 -0.01356 -0.01960 0.00813 AFIX 43 H01A 2 -0.021072 0.722657 0.387762 11.00000 -1.20000 AFIX 0 C01B 1 -0.113985 0.764075 0.157517 11.00000 0.03179 0.03283 = 0.03696 -0.01468 -0.01011 0.00521 AFIX 43 H01B 2 -0.165085 0.703999 0.166146 11.00000 -1.20000 AFIX 0 C01C 1 0.160324 0.597432 -0.186795 11.00000 0.02675 0.03958 = 0.03762 -0.01965 -0.00135 -0.00401 AFIX 43 H01C 2 0.239259 0.602867 -0.221905 11.00000 -1.20000 AFIX 0 C01D 1 -0.575739 0.855039 0.683828 11.00000 0.03761 0.02842 = 0.03498 0.00078 -0.01200 0.00624 AFIX 43 H01D 2 -0.604457 0.777619 0.720003 11.00000 -1.20000 AFIX 0 C01E 1 0.458693 1.454603 -0.094536 11.00000 0.04353 0.03314 = 0.03187 -0.01882 -0.01944 0.00796 C01F 1 0.041156 1.140476 0.268409 11.00000 0.03436 0.03392 = 0.02335 -0.00301 -0.00729 -0.00240 AFIX 43 H01F 2 0.065247 1.207641 0.214412 11.00000 -1.20000 AFIX 0 C01G 1 0.476244 0.421523 0.687235 11.00000 0.03168 0.05738 = 0.03506 -0.01571 -0.01608 0.01695 AFIX 43 H01G 2 0.515935 0.407898 0.726486 11.00000 -1.20000 AFIX 0 C01H 1 0.460540 0.338473 0.654198 11.00000 0.03141 0.03367 = 0.04413 -0.00690 -0.01534 0.01320 AFIX 43 H01H 2 0.489987 0.270115 0.670787 11.00000 -1.20000 AFIX 0 C01I 1 0.433886 0.522976 0.662554 11.00000 0.03893 0.04474 = 0.03056 -0.01717 -0.01487 0.01362 AFIX 43 H01I 2 0.447848 0.578922 0.682835 11.00000 -1.20000 AFIX 0 C01J 1 0.120741 1.069106 0.283042 11.00000 0.03677 0.03794 = 0.02799 -0.01282 -0.00487 -0.00063 AFIX 43 H01J 2 0.198012 1.088726 0.240174 11.00000 -1.20000 AFIX 0 C01K 1 0.585059 1.636042 -0.180097 11.00000 0.05992 0.02907 = 0.03305 -0.01260 -0.02189 0.00691 AFIX 43 H01K 2 0.599022 1.713270 -0.219223 11.00000 -1.20000 AFIX 0 C01L 1 -0.068246 0.906245 0.208556 11.00000 0.03434 0.04685 = 0.04005 -0.02953 -0.01273 0.01226 AFIX 43 H01L 2 -0.089290 0.940784 0.251849 11.00000 -1.20000 AFIX 0 C01M 1 0.354794 0.871409 0.204567 11.00000 0.03961 0.03204 = 0.04322 -0.01091 -0.01596 0.00898 AFIX 43 H01M 2 0.335190 0.794786 0.245810 11.00000 -1.20000 AFIX 0 C01N 1 0.207441 0.536421 0.364101 11.00000 0.04168 0.03698 = 0.04728 -0.02435 -0.02089 0.01136 AFIX 43 H01N 2 0.264581 0.489561 0.358009 11.00000 -1.20000 AFIX 0 C01O 1 0.065071 0.630107 0.313683 11.00000 0.04358 0.04993 = 0.04924 -0.02543 -0.02967 0.01003 AFIX 43 H01O 2 0.026272 0.646344 0.273660 11.00000 -1.20000 AFIX 0 C01P 1 0.480535 1.571360 -0.151801 11.00000 0.06136 0.03936 = 0.03872 -0.01786 -0.03374 0.01254 AFIX 43 H01P 2 0.423638 1.605375 -0.170832 11.00000 -1.20000 AFIX 0 C01Q 1 -0.143959 0.815440 0.221839 11.00000 0.03735 0.04482 = 0.03730 -0.02312 -0.00219 0.00434 AFIX 43 H01Q 2 -0.214667 0.789345 0.273957 11.00000 -1.20000 AFIX 0 C01R 1 0.417233 0.948286 0.217570 11.00000 0.04278 0.04899 = 0.04662 -0.01749 -0.02648 0.01431 AFIX 43 H01R 2 0.439928 0.922910 0.267811 11.00000 -1.20000 AFIX 0 C01S 1 0.148921 0.561782 0.304194 11.00000 0.04798 0.05639 = 0.05347 -0.03939 -0.02944 0.01853 AFIX 43 H01S 2 0.167181 0.532057 0.257882 11.00000 -1.20000 AFIX 0 HKLF 4 REM TT_a.res in P-1 REM R1 = 0.0601 for 7148 Fo > 4sig(Fo) and 0.1097 for all 11863 data REM 581 parameters refined using 0 restraints END WGHT 0.0297 0.0000 REM Highest difference peak 0.695, deepest hole -0.904, 1-sigma level 0.125 Q1 1 0.2200 1.0443 -0.0526 11.00000 0.05 0.70 Q2 1 0.0734 0.6534 0.5174 11.00000 0.05 0.63 Q3 1 -0.0162 0.6563 0.5399 11.00000 0.05 0.58 Q4 1 -0.0995 0.7356 0.5255 11.00000 0.05 0.57 Q5 1 0.1956 1.0036 0.0330 11.00000 0.05 0.55 Q6 1 0.3826 1.1468 -0.0261 11.00000 0.05 0.55 Q7 1 0.1582 0.7679 0.5321 11.00000 0.05 0.53 Q8 1 0.2998 1.0104 -0.0499 11.00000 0.05 0.52 Q9 1 0.2244 1.0010 -0.0202 11.00000 0.05 0.51 Q10 1 -0.1794 0.7617 0.5116 11.00000 0.05 0.50 Q11 1 0.0767 0.7250 0.6200 11.00000 0.05 0.49 Q12 1 -0.0194 0.5695 -0.0634 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7.30 33.30 4 13 20 -12.40 32.60 -5 -13 -20 16.90 19.40 -5 -13 -20 -18.00 30.30 5 13 20 14.00 30.30 -6 -13 -20 143.99 51.69 6 13 20 162.28 52.99 -6 0 -21 4.70 23.60 -7 0 -21 103.39 34.70 -8 0 -21 38.60 28.40 8 0 21 31.90 29.60 -4 -1 -21 3.10 19.40 -5 -1 -21 -1.70 21.10 -6 -1 -21 56.69 25.50 -7 -1 -21 203.98 46.80 -8 -1 -21 -14.80 17.20 -9 -1 -21 16.90 23.80 -10 -1 -21 30.30 29.90 -2 -2 -21 20.10 22.80 -3 -2 -21 26.50 23.90 -4 -2 -21 41.10 26.70 -5 -2 -21 140.29 35.30 -6 -2 -21 14.20 19.40 -7 -2 -21 23.90 19.70 -8 -2 -21 22.60 22.10 -9 -2 -21 51.49 28.70 -10 -2 -21 27.70 24.00 -11 -2 -21 29.70 27.20 1 3 21 34.20 38.60 -2 -3 -21 133.99 42.90 -2 -3 -21 87.69 37.90 -2 -3 -21 111.19 31.60 2 3 21 92.29 42.80 -3 -3 -21 197.98 41.50 -3 -3 -21 225.08 51.79 -3 -3 -21 390.66 69.69 3 3 21 258.67 60.99 -4 -3 -21 -5.90 23.80 -4 -3 -21 7.90 24.30 -4 -3 -21 11.40 16.50 4 3 21 -9.60 31.80 -5 -3 -21 66.69 26.60 -5 -3 -21 173.18 46.00 -5 -3 -21 81.59 41.00 5 3 21 96.59 38.50 -6 -3 -21 2.80 24.20 -6 -3 -21 9.10 17.20 -6 -3 -21 17.20 30.80 6 3 21 -10.40 28.80 -7 -3 -21 2.70 26.30 -7 -3 -21 1.40 19.10 -7 -3 -21 -26.40 24.50 7 3 21 -2.80 31.40 -8 -3 -21 164.48 49.30 -8 -3 -21 156.88 46.80 -8 -3 -21 108.29 32.60 8 3 21 121.09 44.60 -9 -3 -21 91.39 51.09 -9 -3 -21 58.89 25.50 9 3 21 73.99 40.00 -10 -3 -21 31.40 24.70 -11 -3 -21 8.40 20.90 -1 -4 -21 1.30 16.40 -1 -4 -21 19.40 27.60 -1 -4 -21 -10.70 28.20 1 4 21 28.30 34.60 -2 -4 -21 -19.50 22.30 -2 -4 -21 -6.50 14.50 -2 -4 -21 36.70 33.40 2 4 21 -40.10 25.80 -3 -4 -21 57.49 24.20 -3 -4 -21 276.57 57.89 -3 -4 -21 65.69 32.90 3 4 21 86.59 39.90 -4 -4 -21 12.30 16.30 -4 -4 -21 -6.10 22.00 -4 -4 -21 61.89 34.00 4 4 21 41.10 31.70 -5 -4 -21 38.40 27.90 -5 -4 -21 35.30 19.70 -5 -4 -21 89.19 38.20 5 4 21 37.60 35.70 -6 -4 -21 36.50 22.20 -6 -4 -21 84.49 37.10 -6 -4 -21 98.99 37.10 6 4 21 69.09 39.80 -7 -4 -21 45.20 29.70 -7 -4 -21 101.39 31.10 -7 -4 -21 20.30 24.90 7 4 21 15.30 32.30 -8 -4 -21 -10.20 23.90 -8 -4 -21 -9.90 15.70 -8 -4 -21 38.20 30.80 8 4 21 -5.70 28.40 -9 -4 -21 -15.80 20.90 -9 -4 -21 -36.00 21.70 -9 -4 -21 13.50 19.70 9 4 21 -22.30 29.40 -10 -4 -21 -25.30 26.30 -10 -4 -21 29.00 32.30 -10 -4 -21 29.10 24.00 10 4 21 38.50 34.40 -11 -4 -21 29.10 24.10 11 4 21 -9.20 28.90 12 4 21 33.50 36.90 -1 -5 -21 143.09 30.40 -1 -5 -21 210.08 47.50 -1 -5 -21 92.49 41.20 1 5 21 118.39 45.90 -2 -5 -21 -2.50 22.70 -2 -5 -21 -14.90 14.00 -2 -5 -21 -36.70 22.70 2 5 21 -23.60 26.70 -3 -5 -21 15.50 17.00 -3 -5 -21 -5.00 25.30 -3 -5 -21 -2.00 22.30 3 5 21 17.20 28.70 -4 -5 -21 132.29 38.40 -4 -5 -21 136.29 32.40 -4 -5 -21 146.09 44.90 4 5 21 123.69 49.00 -5 -5 -21 104.09 28.10 -5 -5 -21 151.38 45.80 -5 -5 -21 78.69 33.90 5 5 21 251.77 56.79 -6 -5 -21 9.40 28.20 -6 -5 -21 14.10 25.60 -6 -5 -21 29.00 21.10 6 5 21 21.30 32.10 -7 -5 -21 52.59 29.90 -7 -5 -21 53.79 32.70 -7 -5 -21 6.50 17.90 7 5 21 14.70 34.20 -8 -5 -21 98.99 36.50 -8 -5 -21 29.90 21.20 -8 -5 -21 83.79 39.20 8 5 21 122.59 43.20 -9 -5 -21 218.18 44.60 -9 -5 -21 163.28 48.40 -9 -5 -21 316.67 58.09 9 5 21 100.19 44.80 -10 -5 -21 8.40 20.00 -10 -5 -21 45.90 36.10 -10 -5 -21 13.70 28.40 10 5 21 21.90 34.30 -11 -5 -21 -1.90 21.10 -11 -5 -21 -1.70 29.60 -11 -5 -21 30.20 32.30 11 5 21 26.50 36.30 12 5 21 56.89 38.00 0 -6 -21 -32.60 30.80 0 -6 -21 -13.10 23.70 0 6 21 -12.00 29.50 -1 -6 -21 15.00 15.80 -1 -6 -21 56.39 36.40 -1 -6 -21 57.29 29.00 1 6 21 -0.90 28.10 -2 -6 -21 25.60 22.80 -2 -6 -21 11.50 14.40 -2 -6 -21 55.69 36.00 2 6 21 32.20 33.70 -3 -6 -21 31.50 26.30 -3 -6 -21 37.90 18.50 -3 -6 -21 54.99 35.30 3 6 21 47.40 32.80 -4 -6 -21 -24.30 19.70 -4 -6 -21 -1.70 14.40 -4 -6 -21 27.90 26.20 4 6 21 33.50 30.80 -5 -6 -21 11.20 22.40 -5 -6 -21 -8.40 13.90 -5 -6 -21 -14.40 21.90 5 6 21 15.60 28.30 -6 -6 -21 9.40 16.40 -6 -6 -21 12.60 24.80 -6 -6 -21 19.20 26.30 6 6 21 40.50 33.50 -7 -6 -21 3.10 26.90 -7 -6 -21 9.00 17.00 -7 -6 -21 23.20 24.50 7 6 21 10.60 32.40 -8 -6 -21 25.30 26.90 -8 -6 -21 12.40 29.50 -8 -6 -21 31.80 20.40 8 6 21 21.60 31.90 -9 -6 -21 29.80 21.30 -9 -6 -21 5.40 22.90 -9 -6 -21 -7.10 25.90 9 6 21 -10.10 26.30 -10 -6 -21 34.00 33.20 -10 -6 -21 51.19 31.60 -10 -6 -21 12.60 19.80 10 6 21 79.09 41.20 -11 -6 -21 5.80 34.20 -11 -6 -21 7.20 28.00 -11 -6 -21 28.00 20.10 11 6 21 -4.20 29.00 12 6 21 29.70 33.00 0 -7 -21 4.20 22.60 0 -7 -21 48.60 38.90 0 7 21 -13.30 31.80 -1 -7 -21 19.00 24.30 -1 -7 -21 4.60 29.70 1 7 21 -11.40 30.40 -2 -7 -21 86.09 31.40 -2 -7 -21 78.09 43.70 2 7 21 55.69 37.80 -3 -7 -21 99.99 19.00 -3 -7 -21 133.39 43.00 -3 -7 -21 136.49 35.20 3 7 21 103.49 44.30 -4 -7 -21 59.09 30.70 -4 -7 -21 47.90 37.00 -4 -7 -21 34.80 15.60 4 7 21 137.89 46.00 -5 -7 -21 88.79 21.60 -5 -7 -21 67.79 29.50 -5 -7 -21 103.39 41.40 5 7 21 97.89 42.70 -6 -7 -21 55.99 32.30 -6 -7 -21 10.30 22.70 -6 -7 -21 6.90 14.90 6 7 21 -7.30 30.40 -7 -7 -21 53.39 20.40 -7 -7 -21 149.19 38.30 -7 -7 -21 74.29 41.50 7 7 21 27.60 34.50 -8 -7 -21 40.90 19.40 -8 -7 -21 63.69 31.80 -8 -7 -21 -9.40 30.50 8 7 21 -3.10 30.30 -9 -7 -21 -5.50 15.50 -9 -7 -21 -7.30 26.70 -9 -7 -21 -12.20 19.90 9 7 21 13.00 32.40 -10 -7 -21 261.57 61.99 -10 -7 -21 332.87 58.99 -10 -7 -21 198.18 40.90 10 7 21 289.27 62.29 -11 -7 -21 156.28 53.39 -11 -7 -21 107.89 37.60 -11 -7 -21 148.39 35.60 11 7 21 125.39 49.60 0 -8 -21 -1.60 35.70 0 8 21 -6.10 33.10 -1 -8 -21 5.40 26.70 -1 -8 -21 -7.30 19.90 1 8 21 -10.50 29.50 -2 -8 -21 23.50 31.20 -2 -8 -21 -8.50 20.90 2 8 21 -31.90 24.10 -3 -8 -21 11.70 21.20 -3 -8 -21 20.20 28.90 3 8 21 8.30 32.20 -4 -8 -21 51.69 25.70 -4 -8 -21 79.99 38.80 4 8 21 41.60 38.10 -5 -8 -21 64.29 37.40 -5 -8 -21 40.80 24.70 5 8 21 30.50 31.40 -6 -8 -21 27.20 21.60 -6 -8 -21 23.00 29.80 6 8 21 25.30 31.30 -7 -8 -21 21.40 31.70 -7 -8 -21 44.50 25.80 7 8 21 70.29 37.20 -8 -8 -21 65.19 38.50 -8 -8 -21 35.00 26.20 -8 -8 -21 51.19 16.50 8 8 21 49.60 37.00 -9 -8 -21 2.10 21.40 -9 -8 -21 13.50 33.60 -9 -8 -21 -7.70 13.20 9 8 21 11.40 32.10 -10 -8 -21 5.60 15.60 -10 -8 -21 32.50 25.60 -10 -8 -21 16.90 32.10 10 8 21 -20.90 24.30 -11 -8 -21 15.90 19.30 -11 -8 -21 11.60 23.90 11 8 21 -20.60 28.30 -1 -9 -21 33.60 27.00 -1 -9 -21 92.99 43.00 1 9 21 86.89 40.10 -2 -9 -21 -8.90 28.50 -2 -9 -21 -4.30 18.00 2 9 21 0.90 28.30 -3 -9 -21 106.59 47.00 -3 -9 -21 125.09 33.10 3 9 21 129.79 48.20 -4 -9 -21 -12.00 17.90 -4 -9 -21 16.70 29.00 4 9 21 -37.70 27.00 -5 -9 -21 -6.50 27.30 -5 -9 -21 -13.90 16.40 5 9 21 -30.40 26.60 -6 -9 -21 321.17 69.19 -6 -9 -21 361.76 56.99 6 9 21 283.57 63.19 -7 -9 -21 56.79 37.30 -7 -9 -21 146.99 35.40 7 9 21 111.09 45.00 -8 -9 -21 48.80 36.60 -8 -9 -21 47.10 24.90 8 9 21 61.59 36.30 -9 -9 -21 28.90 25.90 -9 -9 -21 44.00 34.50 9 9 21 58.99 37.80 -10 -9 -21 -15.90 27.50 -10 -9 -21 30.00 27.60 10 9 21 17.40 31.90 -1 -10 -21 34.00 36.20 1 10 21 -26.10 27.60 -2 -10 -21 4.60 20.10 -2 -10 -21 -24.80 25.30 2 10 21 12.80 31.50 -3 -10 -21 23.30 35.50 -3 -10 -21 29.70 24.00 3 10 21 -4.60 29.70 -4 -10 -21 20.20 22.70 -4 -10 -21 12.60 32.70 4 10 21 56.29 40.10 -5 -10 -21 35.30 34.10 -5 -10 -21 -9.40 18.00 5 10 21 -15.60 29.80 -6 -10 -21 95.39 30.60 -6 -10 -21 100.89 41.50 6 10 21 93.69 44.50 -7 -10 -21 41.70 25.10 -7 -10 -21 -9.70 29.60 7 10 21 3.40 29.10 -8 -10 -21 0.50 19.70 -8 -10 -21 -3.60 29.50 8 10 21 -1.20 27.60 -9 -10 -21 5.60 30.30 -9 -10 -21 5.70 20.40 9 10 21 14.70 33.20 -2 -11 -21 72.69 43.50 2 11 21 28.10 36.30 -3 -11 -21 18.60 33.00 -3 -11 -21 48.50 24.80 3 11 21 26.80 36.60 -4 -11 -21 123.19 45.40 -4 -11 -21 192.28 38.70 4 11 21 215.58 59.79 -5 -11 -21 215.28 41.20 -5 -11 -21 254.57 63.99 5 11 21 178.68 54.69 -6 -11 -21 5.70 27.90 -6 -11 -21 43.00 22.20 6 11 21 -4.40 33.30 -7 -11 -21 19.50 20.90 -7 -11 -21 45.80 36.80 7 11 21 37.30 40.20 -8 -11 -21 -5.60 28.80 -8 -11 -21 9.60 19.60 8 11 21 21.40 37.20 -5 -12 -21 0.20 29.80 5 12 21 2.00 31.50 -5 -3 -22 32.90 23.70 -5 -3 -22 20.60 32.80 -6 -3 -22 -10.90 16.40 -7 -3 -22 70.99 27.50 -8 -3 -22 23.70 22.60 3 4 22 18.50 37.40 -4 -4 -22 -7.40 27.80 -4 -4 -22 7.70 17.00 -4 -4 -22 -1.60 26.60 4 4 22 23.50 33.50 -5 -4 -22 31.10 22.00 -5 -4 -22 34.20 31.50 -5 -4 -22 29.20 31.30 5 4 22 49.00 41.00 -6 -4 -22 12.40 25.30 -6 -4 -22 -2.40 17.00 -6 -4 -22 20.10 24.60 6 4 22 36.50 37.30 -7 -4 -22 45.00 30.00 -7 -4 -22 -22.60 15.40 -7 -4 -22 39.10 32.10 7 4 22 28.60 35.80 -8 -4 -22 -2.30 26.60 -8 -4 -22 5.50 19.60 -8 -4 -22 44.60 32.60 8 4 22 11.50 32.60 -9 -4 -22 10.90 31.20 -9 -4 -22 7.50 20.90 -9 -4 -22 31.80 34.20 9 4 22 0.30 30.60 10 4 22 8.20 29.10 -3 -5 -22 197.58 55.99 -3 -5 -22 129.19 40.60 -3 -5 -22 105.79 30.90 3 5 22 202.48 54.39 -4 -5 -22 28.20 34.70 -4 -5 -22 -3.90 14.50 -4 -5 -22 41.10 29.40 4 5 22 40.30 36.80 -5 -5 -22 17.60 27.30 -5 -5 -22 9.50 26.80 -5 -5 -22 9.70 18.00 5 5 22 0.60 29.70 -6 -5 -22 60.19 36.20 -6 -5 -22 44.30 22.70 -6 -5 -22 -16.30 23.80 6 5 22 -33.40 30.40 -7 -5 -22 -0.30 24.00 -7 -5 -22 0.10 18.90 -7 -5 -22 19.30 27.60 7 5 22 -21.30 33.00 -8 -5 -22 32.20 29.40 -8 -5 -22 62.39 25.70 -8 -5 -22 32.70 34.90 8 5 22 30.00 35.20 -9 -5 -22 41.90 32.60 -9 -5 -22 9.90 26.90 -9 -5 -22 29.00 25.50 9 5 22 24.40 34.00 -10 -5 -22 177.98 51.39 -10 -5 -22 75.49 36.80 10 5 22 151.58 50.99 -3 -6 -22 16.10 15.80 -3 -6 -22 39.40 26.80 -3 -6 -22 20.00 33.70 3 6 22 40.20 40.50 -4 -6 -22 9.50 29.80 -4 -6 -22 -2.10 23.90 -4 -6 -22 8.70 15.90 4 6 22 15.50 32.60 -5 -6 -22 -17.20 25.40 -5 -6 -22 12.50 17.70 -5 -6 -22 -35.00 19.20 5 6 22 0.80 33.10 -6 -6 -22 11.60 31.80 -6 -6 -22 11.50 26.20 -6 -6 -22 -2.00 17.40 6 6 22 -12.40 32.20 -7 -6 -22 31.90 34.70 -7 -6 -22 19.40 25.50 -7 -6 -22 3.80 18.20 7 6 22 -9.80 33.00 -8 -6 -22 44.00 31.50 -8 -6 -22 99.39 29.60 -8 -6 -22 28.40 33.40 8 6 22 93.39 44.20 -9 -6 -22 66.69 28.50 -9 -6 -22 108.69 39.50 -9 -6 -22 64.59 36.60 9 6 22 59.99 40.30 -10 -6 -22 7.80 25.90 -10 -6 -22 26.90 35.10 10 6 22 -12.00 29.80 -3 -7 -22 73.29 43.80 -3 -7 -22 20.80 27.90 3 7 22 9.30 34.00 -4 -7 -22 22.00 14.60 -4 -7 -22 24.50 25.40 -4 -7 -22 95.79 46.50 4 7 22 69.29 38.40 -5 -7 -22 16.20 34.50 -5 -7 -22 10.70 22.80 -5 -7 -22 -30.90 11.60 5 7 22 40.70 35.80 -6 -7 -22 63.49 39.30 -6 -7 -22 86.59 22.70 -6 -7 -22 58.49 31.50 6 7 22 67.49 39.40 -7 -7 -22 36.50 18.90 -7 -7 -22 48.60 33.50 -7 -7 -22 54.79 29.30 7 7 22 30.90 35.30 -8 -7 -22 96.69 46.70 -8 -7 -22 96.09 26.20 -8 -7 -22 63.39 32.60 8 7 22 130.49 48.40 -9 -7 -22 78.09 26.80 -9 -7 -22 105.19 36.50 -9 -7 -22 208.48 60.09 9 7 22 143.29 49.40 10 7 22 -15.10 34.20 -3 -8 -22 32.70 36.80 -3 -8 -22 89.59 32.10 3 8 22 71.49 43.10 -4 -8 -22 -25.30 19.40 -4 -8 -22 -22.10 28.60 4 8 22 0.60 33.10 -5 -8 -22 41.90 26.40 -5 -8 -22 16.30 32.90 5 8 22 79.69 43.20 -6 -8 -22 55.79 41.50 -6 -8 -22 74.49 32.50 6 8 22 29.70 34.10 -7 -8 -22 74.99 44.50 -7 -8 -22 78.39 32.20 7 8 22 39.50 37.60 -8 -8 -22 37.40 14.50 -8 -8 -22 84.19 43.40 -8 -8 -22 129.79 37.40 8 8 22 146.79 52.59 -9 -8 -22 35.30 16.20 -9 -8 -22 54.09 39.60 -9 -8 -22 79.89 33.70 9 8 22 77.99 42.80 -3 -9 -22 27.70 37.10 3 9 22 7.30 36.40 -4 -9 -22 84.19 42.70 -4 -9 -22 73.49 30.80 4 9 22 43.60 40.20 -5 -9 -22 198.38 57.49 -5 -9 -22 208.08 45.70 5 9 22 317.37 67.39 -6 -9 -22 18.70 37.90 -6 -9 -22 9.70 20.30 6 9 22 23.90 34.20 -7 -9 -22 -28.40 26.90 -7 -9 -22 16.20 22.60 7 9 22 21.60 32.60 -8 -9 -22 1.20 31.80 -8 -9 -22 34.00 25.70 8 9 22 -4.30 31.00 -5 -10 -22 233.28 61.29 5 10 22 115.19 51.89 -6 -10 -22 -23.70 27.80 -6 -10 -22 6.50 20.00 6 10 22 1.20 32.80 7 10 22 -0.80 32.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 21775 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 Se01 Se -0.09374(4) 0.79855(4) 0.53758(3) 0.03005(13) Uani 1 1 d . . . . . Se02 Se 0.06848(4) 0.71268(4) 0.53668(3) 0.03077(13) Uani 1 1 d . . . . . Se03 Se 0.21604(5) 0.93229(5) -0.03804(3) 0.03376(14) Uani 1 1 d . . . . . Se04 Se 0.30162(5) 1.09052(4) -0.03443(3) 0.03380(14) Uani 1 1 d . . . . . O005 O 0.3286(3) 0.6432(3) 0.5840(3) 0.0343(8) Uani 1 1 d . . . . . H005 H 0.298045 0.646275 0.547509 0.052 Uiso 1 1 calc R U . . . O006 O 0.3546(3) 1.3940(3) -0.0693(3) 0.0415(9) Uani 1 1 d . . . . . H006 H 0.352824 1.326578 -0.037614 0.062 Uiso 1 1 calc R U . . . O007 O 0.2061(3) 0.7010(3) -0.1080(3) 0.0437(10) Uani 1 1 d . . . . . H007 H 0.175092 0.715694 -0.061024 0.066 Uiso 1 1 calc R U . . . N008 N 0.2396(3) 0.5652(3) 0.4928(3) 0.0274(9) Uani 1 1 d . . . . . O009 O -0.3961(3) 0.8061(3) 0.6049(3) 0.0456(10) Uani 1 1 d . . . . . H009 H -0.333424 0.835749 0.560311 0.068 Uiso 1 1 calc R U . . . N00A N 0.0343(4) 0.7518(3) 0.0126(3) 0.0282(9) Uani 1 1 d . . . . . N00B N 0.4326(4) 1.2169(3) 0.0208(3) 0.0293(9) Uani 1 1 d . . . . . N00C N -0.2263(3) 0.9741(3) 0.4804(3) 0.0264(8) Uani 1 1 d . . . . . C00D C -0.0296(4) 0.9391(4) 0.4261(3) 0.0272(10) Uani 1 1 d . . . . . C00E C -0.4184(4) 1.0047(4) 0.5633(3) 0.0260(10) Uani 1 1 d . . . . . C00F C 0.0687(4) 0.8921(4) 0.0685(3) 0.0299(11) Uani 1 1 d . . . . . C00G C -0.0081(4) 0.8016(4) 0.0802(3) 0.0266(10) Uani 1 1 d . . . . . C00H C 0.3496(4) 1.0226(4) 0.0690(3) 0.0303(11) Uani 1 1 d . . . . . C00I C -0.2992(4) 1.0441(4) 0.4956(3) 0.0260(10) Uani 1 1 d . . . . . H00I H -0.274066 1.122401 0.461676 0.031 Uiso 1 1 calc R U . . . C00J C 0.0061(4) 0.6407(4) -0.0687(3) 0.0251(10) Uani 1 1 d . . . . . C00K C 0.0842(5) 0.9668(4) 0.3631(3) 0.0319(11) Uani 1 1 d . . . . . H00K H 0.137027 0.917574 0.373456 0.038 Uiso 1 1 calc R U . . . C00L C -0.0384(4) 0.6948(4) -0.0016(3) 0.0277(10) Uani 1 1 d . . . . . H00L H -0.118127 0.688791 0.030840 0.033 Uiso 1 1 calc R U . . . C00M C -0.1115(4) 1.0115(4) 0.4129(3) 0.0270(10) Uani 1 1 d . . . . . C00N C -0.4915(5) 1.0857(4) 0.5766(3) 0.0322(11) Uani 1 1 d . . . . . H00N H -0.463424 1.163179 0.540373 0.039 Uiso 1 1 calc R U . . . C00O C 0.3515(4) 0.4586(4) 0.5746(3) 0.0264(10) Uani 1 1 d . . . . . C00P C 0.2859(4) 0.4737(4) 0.5171(3) 0.0276(10) Uani 1 1 d . . . . . H00P H 0.276655 0.416108 0.496976 0.033 Uiso 1 1 calc R U . . . C00Q C 0.4131(4) 1.1009(4) 0.0821(3) 0.0286(10) Uani 1 1 d . . . . . C00R C 0.5443(4) 1.4047(4) -0.0653(3) 0.0284(11) Uani 1 1 d . . . . . C00S C -0.4620(5) 0.8884(4) 0.6169(3) 0.0330(11) Uani 1 1 d . . . . . C00T C 0.0944(4) 0.6515(4) 0.4413(3) 0.0275(10) Uani 1 1 d . . . . . C00U C 0.1800(4) 0.5814(4) 0.4326(3) 0.0280(10) Uani 1 1 d . . . . . C00V C 0.5252(4) 1.2844(4) -0.0042(4) 0.0314(11) Uani 1 1 d . . . . . H00V H 0.581983 1.255547 0.017342 0.038 Uiso 1 1 calc R U . . . C00W C -0.6053(5) 1.0520(5) 0.6430(4) 0.0359(12) Uani 1 1 d . . . . . H00W H -0.653546 1.106405 0.651270 0.043 Uiso 1 1 calc R U . . . C00X C 0.6485(5) 1.4741(5) -0.0923(4) 0.0360(12) Uani 1 1 d . . . . . H00X H 0.703915 1.442461 -0.070027 0.043 Uiso 1 1 calc R U . . . C00Y C 0.0373(5) 0.9457(4) 0.1324(3) 0.0324(11) Uani 1 1 d . . . . . H00Y H 0.086879 1.007149 0.123518 0.039 Uiso 1 1 calc R U . . . C00Z C 0.4468(5) 1.0624(5) 0.1574(4) 0.0366(12) Uani 1 1 d . . . . . H00Z H 0.489066 1.113388 0.167064 0.044 Uiso 1 1 calc R U . . . C010 C 0.3212(5) 0.9092(5) 0.1291(4) 0.0374(12) Uani 1 1 d . . . . . H010 H 0.279476 0.857709 0.119545 0.045 Uiso 1 1 calc R U . . . C011 C 0.3702(4) 0.5422(4) 0.6073(3) 0.0304(11) Uani 1 1 d . . . . . C012 C 0.1244(4) 0.6467(4) -0.1205(3) 0.0300(11) Uani 1 1 d . . . . . C013 C -0.0735(5) 1.1149(4) 0.3318(3) 0.0314(11) Uani 1 1 d . . . . . H013 H -0.125390 1.165308 0.321340 0.038 Uiso 1 1 calc R U . . . C014 C 0.6705(5) 1.5876(5) -0.1510(4) 0.0382(13) Uani 1 1 d . . . . . H014 H 0.741714 1.631615 -0.171094 0.046 Uiso 1 1 calc R U . . . C015 C -0.0379(5) 0.5297(5) -0.1477(4) 0.0351(12) Uani 1 1 d . . . . . H015 H -0.091727 0.489321 -0.156326 0.042 Uiso 1 1 calc R U . . . C016 C -0.0755(4) 0.5786(4) -0.0818(3) 0.0304(11) Uani 1 1 d . . . . . H016 H -0.154597 0.570747 -0.046007 0.037 Uiso 1 1 calc R U . . . C017 C -0.6465(5) 0.9360(5) 0.6971(4) 0.0344(11) Uani 1 1 d . . . . . H017 H -0.722342 0.912761 0.742532 0.041 Uiso 1 1 calc R U . . . C018 C 0.4011(5) 0.3591(5) 0.5969(4) 0.0358(12) Uani 1 1 d . . . . . H018 H 0.393656 0.305470 0.572442 0.043 Uiso 1 1 calc R U . . . C019 C 0.0795(5) 0.5406(5) -0.2008(4) 0.0351(12) Uani 1 1 d . . . . . H019 H 0.104283 0.509353 -0.246258 0.042 Uiso 1 1 calc R U . . . C01A C 0.0363(5) 0.6761(4) 0.3820(3) 0.0334(11) Uani 1 1 d . . . . . H01A H -0.021072 0.722657 0.387762 0.040 Uiso 1 1 calc R U . . . C01B C -0.1140(5) 0.7641(5) 0.1575(4) 0.0347(11) Uani 1 1 d . . . . . H01B H -0.165085 0.703999 0.166146 0.042 Uiso 1 1 calc R U . . . C01C C 0.1603(5) 0.5974(5) -0.1868(4) 0.0369(12) Uani 1 1 d . . . . . H01C H 0.239259 0.602867 -0.221905 0.044 Uiso 1 1 calc R U . . . C01D C -0.5757(5) 0.8550(5) 0.6838(4) 0.0385(12) Uani 1 1 d . . . . . H01D H -0.604457 0.777619 0.720003 0.046 Uiso 1 1 calc R U . . . C01E C 0.4587(5) 1.4546(4) -0.0945(3) 0.0329(11) Uani 1 1 d . . . . . C01F C 0.0412(5) 1.1405(5) 0.2684(3) 0.0344(12) Uani 1 1 d . . . . . H01F H 0.065247 1.207641 0.214412 0.041 Uiso 1 1 calc R U . . . C01G C 0.4762(5) 0.4215(5) 0.6872(4) 0.0412(13) Uani 1 1 d . . . . . H01G H 0.515935 0.407898 0.726486 0.049 Uiso 1 1 calc R U . . . C01H C 0.4605(5) 0.3385(5) 0.6542(4) 0.0389(12) Uani 1 1 d . . . . . H01H H 0.489987 0.270115 0.670787 0.047 Uiso 1 1 calc R U . . . C01I C 0.4339(5) 0.5230(5) 0.6626(3) 0.0370(12) Uani 1 1 d . . . . . H01I H 0.447848 0.578922 0.682835 0.044 Uiso 1 1 calc R U . . . C01J C 0.1207(5) 1.0691(5) 0.2830(3) 0.0368(12) Uani 1 1 d . . . . . H01J H 0.198012 1.088726 0.240174 0.044 Uiso 1 1 calc R U . . . C01K C 0.5851(5) 1.6360(5) -0.1801(4) 0.0395(13) Uani 1 1 d . . . . . H01K H 0.599022 1.713270 -0.219223 0.047 Uiso 1 1 calc R U . . . C01L C -0.0682(5) 0.9062(5) 0.2086(4) 0.0373(12) Uani 1 1 d . . . . . H01L H -0.089290 0.940784 0.251849 0.045 Uiso 1 1 calc R U . . . C01M C 0.3548(5) 0.8714(5) 0.2046(4) 0.0397(13) Uani 1 1 d . . . . . H01M H 0.335190 0.794786 0.245810 0.048 Uiso 1 1 calc R U . . . C01N C 0.2074(5) 0.5364(5) 0.3641(4) 0.0386(12) Uani 1 1 d . . . . . H01N H 0.264581 0.489561 0.358009 0.046 Uiso 1 1 calc R U . . . C01O C 0.0651(5) 0.6301(5) 0.3137(4) 0.0422(14) Uani 1 1 d . . . . . H01O H 0.026272 0.646344 0.273660 0.051 Uiso 1 1 calc R U . . . C01P C 0.4805(6) 1.5714(5) -0.1518(4) 0.0413(14) Uani 1 1 d . . . . . H01P H 0.423638 1.605375 -0.170832 0.050 Uiso 1 1 calc R U . . . C01Q C -0.1440(5) 0.8154(5) 0.2218(4) 0.0417(13) Uani 1 1 d . . . . . H01Q H -0.214667 0.789345 0.273957 0.050 Uiso 1 1 calc R U . . . C01R C 0.4172(5) 0.9483(5) 0.2176(4) 0.0438(14) Uani 1 1 d . . . . . H01R H 0.439928 0.922910 0.267811 0.053 Uiso 1 1 calc R U . . . C01S C 0.1489(5) 0.5618(5) 0.3042(4) 0.0442(14) Uani 1 1 d . . . . . H01S H 0.167181 0.532057 0.257882 0.053 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 0.0300(3) 0.0273(3) 0.0305(3) -0.0089(2) -0.0120(2) 0.0108(2) Se02 0.0347(3) 0.0328(3) 0.0347(3) -0.0181(2) -0.0197(2) 0.0155(2) Se03 0.0342(3) 0.0350(3) 0.0310(3) -0.0181(2) -0.0069(2) -0.0043(2) Se04 0.0404(3) 0.0293(3) 0.0319(3) -0.0116(2) -0.0151(2) -0.0034(2) O005 0.038(2) 0.035(2) 0.044(2) -0.0254(17) -0.0209(17) 0.0179(16) O006 0.041(2) 0.040(2) 0.052(2) -0.0149(19) -0.0303(19) 0.0055(17) O007 0.032(2) 0.050(2) 0.049(2) -0.032(2) -0.0040(17) -0.0102(17) N008 0.026(2) 0.028(2) 0.029(2) -0.0130(18) -0.0108(17) 0.0054(17) O009 0.034(2) 0.0220(19) 0.059(3) -0.0009(18) -0.0093(19) 0.0118(16) N00A 0.027(2) 0.025(2) 0.029(2) -0.0121(18) -0.0075(17) 0.0023(17) N00B 0.032(2) 0.029(2) 0.037(2) -0.0202(19) -0.0165(19) 0.0058(18) N00C 0.027(2) 0.025(2) 0.029(2) -0.0099(17) -0.0137(18) 0.0063(16) C00D 0.035(3) 0.029(3) 0.023(2) -0.016(2) -0.012(2) 0.010(2) C00E 0.029(3) 0.021(2) 0.032(2) -0.009(2) -0.017(2) 0.0067(19) C00F 0.029(3) 0.033(3) 0.029(2) -0.013(2) -0.012(2) 0.005(2) C00G 0.027(3) 0.026(2) 0.033(2) -0.014(2) -0.016(2) 0.0083(19) C00H 0.027(3) 0.031(3) 0.029(2) -0.013(2) -0.006(2) 0.002(2) C00I 0.028(3) 0.022(2) 0.031(2) -0.011(2) -0.015(2) 0.0054(19) C00J 0.028(3) 0.022(2) 0.024(2) -0.0065(19) -0.011(2) 0.0040(19) C00K 0.035(3) 0.029(3) 0.035(3) -0.016(2) -0.014(2) 0.011(2) C00L 0.026(3) 0.026(3) 0.026(2) -0.008(2) -0.008(2) 0.006(2) C00M 0.028(3) 0.027(3) 0.035(3) -0.018(2) -0.017(2) 0.009(2) C00N 0.039(3) 0.025(3) 0.034(3) -0.013(2) -0.013(2) 0.007(2) C00O 0.024(2) 0.024(2) 0.030(2) -0.012(2) -0.009(2) 0.0103(19) C00P 0.026(2) 0.024(2) 0.031(2) -0.012(2) -0.008(2) 0.0036(19) C00Q 0.025(3) 0.031(3) 0.030(2) -0.017(2) -0.006(2) 0.008(2) C00R 0.032(3) 0.030(3) 0.029(2) -0.017(2) -0.013(2) 0.004(2) C00S 0.031(3) 0.030(3) 0.031(3) -0.003(2) -0.014(2) 0.006(2) C00T 0.030(3) 0.018(2) 0.036(3) -0.011(2) -0.015(2) 0.0038(19) C00U 0.031(3) 0.027(3) 0.032(2) -0.014(2) -0.017(2) 0.005(2) C00V 0.027(3) 0.036(3) 0.038(3) -0.021(2) -0.013(2) 0.009(2) C00W 0.032(3) 0.035(3) 0.042(3) -0.020(2) -0.012(2) 0.010(2) C00X 0.031(3) 0.038(3) 0.041(3) -0.019(3) -0.013(2) 0.006(2) C00Y 0.036(3) 0.030(3) 0.035(3) -0.015(2) -0.015(2) 0.004(2) C00Z 0.028(3) 0.043(3) 0.042(3) -0.019(3) -0.016(2) 0.008(2) C010 0.037(3) 0.034(3) 0.043(3) -0.017(3) -0.015(3) 0.005(2) C011 0.029(3) 0.031(3) 0.031(3) -0.015(2) -0.010(2) 0.012(2) C012 0.030(3) 0.024(3) 0.030(2) -0.010(2) -0.007(2) -0.004(2) C013 0.042(3) 0.025(3) 0.030(3) -0.009(2) -0.019(2) 0.009(2) C014 0.043(3) 0.029(3) 0.039(3) -0.013(2) -0.014(3) -0.001(2) C015 0.041(3) 0.032(3) 0.041(3) -0.017(2) -0.024(3) 0.005(2) C016 0.028(3) 0.031(3) 0.036(3) -0.015(2) -0.016(2) 0.007(2) C017 0.034(3) 0.035(3) 0.031(3) -0.009(2) -0.014(2) 0.005(2) C018 0.031(3) 0.028(3) 0.041(3) -0.011(2) -0.011(2) 0.007(2) C019 0.041(3) 0.036(3) 0.032(3) -0.018(2) -0.013(2) 0.004(2) C01A 0.037(3) 0.033(3) 0.036(3) -0.014(2) -0.020(2) 0.008(2) C01B 0.032(3) 0.033(3) 0.037(3) -0.015(2) -0.010(2) 0.005(2) C01C 0.027(3) 0.040(3) 0.038(3) -0.020(2) -0.001(2) -0.004(2) C01D 0.038(3) 0.028(3) 0.035(3) 0.001(2) -0.012(2) 0.006(2) C01E 0.044(3) 0.033(3) 0.032(3) -0.019(2) -0.019(2) 0.008(2) C01F 0.034(3) 0.034(3) 0.023(2) -0.003(2) -0.007(2) -0.002(2) C01G 0.032(3) 0.057(4) 0.035(3) -0.016(3) -0.016(2) 0.017(3) C01H 0.031(3) 0.034(3) 0.044(3) -0.007(3) -0.015(3) 0.013(2) C01I 0.039(3) 0.045(3) 0.031(3) -0.017(2) -0.015(2) 0.014(3) C01J 0.037(3) 0.038(3) 0.028(3) -0.013(2) -0.005(2) -0.001(2) C01K 0.060(4) 0.029(3) 0.033(3) -0.013(2) -0.022(3) 0.007(3) C01L 0.034(3) 0.047(3) 0.040(3) -0.030(3) -0.013(2) 0.012(2) C01M 0.040(3) 0.032(3) 0.043(3) -0.011(2) -0.016(3) 0.009(2) C01N 0.042(3) 0.037(3) 0.047(3) -0.024(3) -0.021(3) 0.011(2) C01O 0.044(3) 0.050(4) 0.049(3) -0.025(3) -0.030(3) 0.010(3) C01P 0.061(4) 0.039(3) 0.039(3) -0.018(3) -0.034(3) 0.013(3) C01Q 0.037(3) 0.045(3) 0.037(3) -0.023(3) -0.002(2) 0.004(3) C01R 0.043(3) 0.049(4) 0.047(3) -0.017(3) -0.026(3) 0.014(3) C01S 0.048(4) 0.056(4) 0.053(3) -0.039(3) -0.029(3) 0.019(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 C00D Se01 Se02 102.44(15) . . ? C00T Se02 Se01 102.27(15) . . ? C00F Se03 Se04 102.48(14) . . ? C00H Se04 Se03 102.39(15) . . ? C011 O005 H005 109.5 . . ? C01E O006 H006 109.5 . . ? C012 O007 H007 109.5 . . ? C00P N008 C00U 121.3(4) . . ? C00S O009 H009 109.5 . . ? C00L N00A C00G 119.9(4) . . ? C00V N00B C00Q 121.7(4) . . ? C00I N00C C00M 122.6(4) . . ? C00K C00D C00M 121.6(4) . . ? C00K C00D Se01 124.5(4) . . ? C00M C00D Se01 113.9(4) . . ? C00S C00E C00N 119.1(5) . . ? C00S C00E C00I 122.0(4) . . ? C00N C00E C00I 118.9(4) . . ? C00Y C00F C00G 120.4(5) . . ? C00Y C00F Se03 124.0(4) . . ? C00G C00F Se03 115.5(3) . . ? C01B C00G C00F 119.2(4) . . ? C01B C00G N00A 125.3(4) . . ? C00F C00G N00A 115.5(4) . . ? C010 C00H C00Q 120.6(5) . . ? C010 C00H Se04 125.1(4) . . ? C00Q C00H Se04 114.2(4) . . ? N00C C00I C00E 122.3(4) . . ? N00C C00I H00I 118.9 . . ? C00E C00I H00I 118.9 . . ? C012 C00J C016 118.5(4) . . ? C012 C00J C00L 123.6(4) . . ? C016 C00J C00L 117.9(4) . . ? C00D C00K C01J 119.9(5) . . ? C00D C00K H00K 120.0 . . ? C01J C00K H00K 120.0 . . ? N00A C00L C00J 119.5(4) . . ? N00A C00L H00L 120.3 . . ? C00J C00L H00L 120.3 . . ? N00C C00M C00D 117.1(4) . . ? N00C C00M C013 124.8(4) . . ? C00D C00M C013 118.0(5) . . ? C00W C00N C00E 120.9(5) . . ? C00W C00N H00N 119.5 . . ? C00E C00N H00N 119.5 . . ? C018 C00O C011 118.4(4) . . ? C018 C00O C00P 119.1(4) . . ? C011 C00O C00P 122.5(4) . . ? N008 C00P C00O 121.8(4) . . ? N008 C00P H00P 119.1 . . ? C00O C00P H00P 119.1 . . ? C00Z C00Q C00H 119.1(5) . . ? C00Z C00Q N00B 123.6(4) . . ? C00H C00Q N00B 117.1(4) . . ? C01E C00R C00X 118.9(5) . . ? C01E C00R C00V 121.5(4) . . ? C00X C00R C00V 119.6(5) . . ? O009 C00S C01D 118.6(5) . . ? O009 C00S C00E 121.6(5) . . ? C01D C00S C00E 119.8(5) . . ? C01A C00T C00U 120.3(4) . . ? C01A C00T Se02 124.1(4) . . ? C00U C00T Se02 115.6(3) . . ? C01N C00U C00T 119.8(4) . . ? C01N C00U N008 123.3(5) . . ? C00T C00U N008 116.8(4) . . ? N00B C00V C00R 121.9(5) . . ? N00B C00V H00V 119.0 . . ? C00R C00V H00V 119.0 . . ? C00N C00W C017 119.2(5) . . ? C00N C00W H00W 120.4 . . ? C017 C00W H00W 120.4 . . ? C014 C00X C00R 121.3(5) . . ? C014 C00X H00X 119.4 . . ? C00R C00X H00X 119.4 . . ? C01L C00Y C00F 119.0(5) . . ? C01L C00Y H00Y 120.5 . . ? C00F C00Y H00Y 120.5 . . ? C01R C00Z C00Q 119.7(5) . . ? C01R C00Z H00Z 120.2 . . ? C00Q C00Z H00Z 120.2 . . ? C00H C010 C01M 120.0(5) . . ? C00H C010 H010 120.0 . . ? C01M C010 H010 120.0 . . ? O005 C011 C01I 119.1(4) . . ? O005 C011 C00O 120.9(4) . . ? C01I C011 C00O 120.0(5) . . ? O007 C012 C01C 118.8(5) . . ? O007 C012 C00J 120.9(4) . . ? C01C C012 C00J 120.2(4) . . ? C01F C013 C00M 119.5(5) . . ? C01F C013 H013 120.2 . . ? C00M C013 H013 120.2 . . ? C00X C014 C01K 119.2(5) . . ? C00X C014 H014 120.4 . . ? C01K C014 H014 120.4 . . ? C019 C015 C016 120.1(5) . . ? C019 C015 H015 119.9 . . ? C016 C015 H015 119.9 . . ? C015 C016 C00J 120.3(5) . . ? C015 C016 H016 119.9 . . ? C00J C016 H016 119.9 . . ? C01D C017 C00W 120.5(5) . . ? C01D C017 H017 119.7 . . ? C00W C017 H017 119.7 . . ? C01H C018 C00O 121.4(5) . . ? C01H C018 H018 119.3 . . ? C00O C018 H018 119.3 . . ? C01C C019 C015 120.4(5) . . ? C01C C019 H019 119.8 . . ? C015 C019 H019 119.8 . . ? C00T C01A C01O 119.0(5) . . ? C00T C01A H01A 120.5 . . ? C01O C01A H01A 120.5 . . ? C01Q C01B C00G 120.4(5) . . ? C01Q C01B H01B 119.8 . . ? C00G C01B H01B 119.8 . . ? C019 C01C C012 120.4(5) . . ? C019 C01C H01C 119.8 . . ? C012 C01C H01C 119.8 . . ? C017 C01D C00S 120.4(5) . . ? C017 C01D H01D 119.8 . . ? C00S C01D H01D 119.8 . . ? O006 C01E C01P 118.3(5) . . ? O006 C01E C00R 122.4(5) . . ? C01P C01E C00R 119.2(5) . . ? C01J C01F C013 121.7(5) . . ? C01J C01F H01F 119.2 . . ? C013 C01F H01F 119.2 . . ? C01I C01G C01H 120.9(5) . . ? C01I C01G H01G 119.6 . . ? C01H C01G H01G 119.6 . . ? C018 C01H C01G 119.1(5) . . ? C018 C01H H01H 120.4 . . ? C01G C01H H01H 120.4 . . ? C01G C01I C011 120.1(5) . . ? C01G C01I H01I 120.0 . . ? C011 C01I H01I 120.0 . . ? C01F C01J C00K 119.3(5) . . ? C01F C01J H01J 120.4 . . ? C00K C01J H01J 120.4 . . ? C01P C01K C014 120.7(5) . . ? C01P C01K H01K 119.6 . . ? C014 C01K H01K 119.6 . . ? C00Y C01L C01Q 121.1(5) . . ? C00Y C01L H01L 119.5 . . ? C01Q C01L H01L 119.5 . . ? C01R C01M C010 119.5(5) . . ? C01R C01M H01M 120.3 . . ? C010 C01M H01M 120.3 . . ? C00U C01N C01S 119.7(5) . . ? C00U C01N H01N 120.2 . . ? C01S C01N H01N 120.2 . . ? C01S C01O C01A 121.3(5) . . ? C01S C01O H01O 119.4 . . ? C01A C01O H01O 119.4 . . ? C01K C01P C01E 120.5(5) . . ? C01K C01P H01P 119.7 . . ? C01E C01P H01P 119.7 . . ? C01B C01Q C01L 120.0(5) . . ? C01B C01Q H01Q 120.0 . . ? C01L C01Q H01Q 120.0 . . ? C01M C01R C00Z 121.2(5) . . ? C01M C01R H01R 119.4 . . ? C00Z C01R H01R 119.4 . . ? C01O C01S C01N 119.9(5) . . ? C01O C01S H01S 120.1 . . ? C01N C01S H01S 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 Se01 C00D 1.936(5) . ? Se01 Se02 2.3045(7) . ? Se02 C00T 1.931(5) . ? Se03 C00F 1.926(5) . ? Se03 Se04 2.3065(7) . ? Se04 C00H 1.938(5) . ? O005 C011 1.361(6) . ? O005 H005 0.8200 . ? O006 C01E 1.354(6) . ? O006 H006 0.8200 . ? O007 C012 1.354(5) . ? O007 H007 0.8200 . ? N008 C00P 1.296(6) . ? N008 C00U 1.420(6) . ? O009 C00S 1.355(6) . ? O009 H009 0.8200 . ? N00A C00L 1.304(6) . ? N00A C00G 1.417(6) . ? N00B C00V 1.281(6) . ? N00B C00Q 1.410(6) . ? N00C C00I 1.293(6) . ? N00C C00M 1.402(6) . ? C00D C00K 1.369(7) . ? C00D C00M 1.403(7) . ? C00E C00S 1.397(7) . ? C00E C00N 1.398(7) . ? C00E C00I 1.445(7) . ? C00F C00Y 1.397(7) . ? C00F C00G 1.409(6) . ? C00G C01B 1.387(7) . ? C00H C010 1.372(7) . ? C00H C00Q 1.399(6) . ? C00I H00I 0.9300 . ? C00J C012 1.395(7) . ? C00J C016 1.419(6) . ? C00J C00L 1.452(6) . ? C00K C01J 1.398(7) . ? C00K H00K 0.9300 . ? C00L H00L 0.9300 . ? C00M C013 1.414(7) . ? C00N C00W 1.386(7) . ? C00N H00N 0.9300 . ? C00O C018 1.396(7) . ? C00O C011 1.409(6) . ? C00O C00P 1.444(7) . ? C00P H00P 0.9300 . ? C00Q C00Z 1.391(7) . ? C00R C01E 1.399(7) . ? C00R C00X 1.401(7) . ? C00R C00V 1.452(7) . ? C00S C01D 1.388(7) . ? C00T C01A 1.383(7) . ? C00T C00U 1.392(7) . ? C00U C01N 1.384(7) . ? C00V H00V 0.9300 . ? C00W C017 1.390(7) . ? C00W H00W 0.9300 . ? C00X C014 1.370(8) . ? C00X H00X 0.9300 . ? C00Y C01L 1.377(7) . ? C00Y H00Y 0.9300 . ? C00Z C01R 1.380(8) . ? C00Z H00Z 0.9300 . ? C010 C01M 1.393(8) . ? C010 H010 0.9300 . ? C011 C01I 1.388(7) . ? C012 C01C 1.390(7) . ? C013 C01F 1.380(7) . ? C013 H013 0.9300 . ? C014 C01K 1.390(8) . ? C014 H014 0.9300 . ? C015 C019 1.381(8) . ? C015 C016 1.382(7) . ? C015 H015 0.9300 . ? C016 H016 0.9300 . ? C017 C01D 1.380(8) . ? C017 H017 0.9300 . ? C018 C01H 1.372(7) . ? C018 H018 0.9300 . ? C019 C01C 1.379(7) . ? C019 H019 0.9300 . ? C01A C01O 1.389(7) . ? C01A H01A 0.9300 . ? C01B C01Q 1.382(7) . ? C01B H01B 0.9300 . ? C01C H01C 0.9300 . ? C01D H01D 0.9300 . ? C01E C01P 1.398(8) . ? C01F C01J 1.376(8) . ? C01F H01F 0.9300 . ? C01G C01I 1.372(8) . ? C01G C01H 1.396(8) . ? C01G H01G 0.9300 . ? C01H H01H 0.9300 . ? C01I H01I 0.9300 . ? C01J H01J 0.9300 . ? C01K C01P 1.370(8) . ? C01K H01K 0.9300 . ? C01L C01Q 1.392(8) . ? C01L H01L 0.9300 . ? C01M C01R 1.375(8) . ? C01M H01M 0.9300 . ? C01N C01S 1.396(8) . ? C01N H01N 0.9300 . ? C01O C01S 1.361(8) . ? C01O H01O 0.9300 . ? C01P H01P 0.9300 . ? C01Q H01Q 0.9300 . ? C01R H01R 0.9300 . ? C01S H01S 0.9300 . ?