#------------------------------------------------------------------------------ #$Date: 2024-07-27 01:09:43 +0300 (Sat, 27 Jul 2024) $ #$Revision: 293553 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572173.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_1572173 loop_ _publ_author_name 'Bhattacharya, Debkanta' 'Scher\"ubl, Maximilian' 'Daniliuc, Constantin Gabriel' 'Studer, Armido' _publ_section_title ; Intermolecular radical oxyalkylation of arynes with alkenes and TEMPO ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC04369C _journal_year 2024 _chemical_formula_sum 'C28 H46 N2 O4' _chemical_formula_weight 474.67 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method 'APEX4 v2021.4-0' _audit_update_record ; 2024-06-25 deposited with the CCDC. 2024-07-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.5570(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.4757(2) _cell_length_b 7.6251(2) _cell_length_c 30.9076(7) _cell_measurement_reflns_used 9905 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 66.5255 _cell_measurement_theta_min 4.3876 _cell_volume 2666.98(10) _computing_cell_refinement 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_data_collection 'Bruker APEX4 v2021.4-0 Photon III' _computing_data_reduction 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 1242)' _computing_publication_material 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device 'Bruker D8 Venture Photon III' _diffrn_measurement_device_type 'single crystal diffractometer' _diffrn_measurement_method 'phi/omega scans' _diffrn_radiation_monochromator 'MX mirror' _diffrn_radiation_probe 'single crystal' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0765 _diffrn_reflns_av_unetI/netI 0.0309 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 50846 _diffrn_reflns_theta_full 66.64 _diffrn_reflns_theta_max 66.64 _diffrn_reflns_theta_min 2.90 _diffrn_source 'Cu ImS' _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_type 'micro focus tube' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 0.616 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_correction_T_min 0.87 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). "Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination" J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.182 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.152 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.052 _refine_diff_density_max 0.256 _refine_diff_density_min -0.197 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 316 _refine_ls_number_reflns 4704 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0499 _refine_ls_R_factor_gt 0.0379 _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^)+(0.0300P)^2^+1.4241P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0829 _refine_ls_wR_factor_ref 0.0893 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3884 _reflns_number_total 4704 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04369c2.cif _cod_data_source_block stu10233_4a _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 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 1572173 _shelx_res_file ; TITL stu10233.res in P2(1)/n stu10233.res created by SHELXL-2018/3 at 07:45:50 on 08-Nov-2021 CELL 1.54178 11.4757 7.6251 30.9076 90.000 99.557 90.000 ZERR 4.000 0.0002 0.0002 0.0007 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O UNIT 112 184 8 16 LIST 4 SIZE 0.052 0.06 0.152 TEMP -173.150 ACTA CONF L.S. 20 BOND $H FMAP 2 PLAN 20 HTAB WGHT 0.030000 1.424100 FVAR 0.70031 N1 3 0.234253 0.590110 0.611613 11.00000 0.01871 0.01493 = 0.01351 0.00306 0.00215 0.00139 N2 3 0.663418 0.068256 0.621090 11.00000 0.01444 0.01701 = 0.01687 -0.00197 0.00697 0.00075 O1 4 0.296444 0.520768 0.739736 11.00000 0.02658 0.02360 = 0.01793 -0.00045 0.00647 -0.00174 O2 4 0.459548 0.646475 0.721899 11.00000 0.02145 0.02108 = 0.02183 -0.00368 0.00003 -0.00310 O3 4 0.240222 0.460423 0.646813 11.00000 0.01475 0.01752 = 0.01601 0.00396 0.00066 -0.00057 O4 4 0.570894 0.153389 0.640804 11.00000 0.01646 0.02198 = 0.01416 -0.00083 0.00473 0.00396 C1 1 0.378099 0.246494 0.681208 11.00000 0.01663 0.01748 = 0.01534 -0.00078 0.00317 0.00003 AFIX 23 H1A 2 0.317216 0.204910 0.698041 11.00000 -1.20000 H1B 2 0.367488 0.180968 0.653175 11.00000 -1.20000 AFIX 0 C2 1 0.357876 0.442589 0.671162 11.00000 0.01205 0.01842 = 0.01633 0.00110 0.00116 -0.00019 AFIX 13 H2 2 0.417647 0.488549 0.653887 11.00000 -1.20000 AFIX 0 C3 1 0.365603 0.540163 0.714667 11.00000 0.01668 0.01435 = 0.01850 0.00310 -0.00064 0.00124 C4 1 0.473212 0.743188 0.762823 11.00000 0.03295 0.02916 = 0.02681 -0.01178 -0.00329 -0.00414 AFIX 137 H4A 2 0.403541 0.817108 0.763226 11.00000 -1.50000 H4B 2 0.543866 0.817176 0.765454 11.00000 -1.50000 H4C 2 0.481464 0.660647 0.787447 11.00000 -1.50000 AFIX 0 C11 1 0.499304 0.204484 0.706985 11.00000 0.01761 0.01361 = 0.01721 0.00128 0.00247 -0.00058 C12 1 0.593768 0.151760 0.686479 11.00000 0.01911 0.01521 = 0.01408 -0.00066 0.00348 -0.00085 C13 1 0.701537 0.101506 0.710824 11.00000 0.01761 0.02165 = 0.01892 -0.00097 0.00493 0.00109 AFIX 43 H13 2 0.763403 0.061337 0.696377 11.00000 -1.20000 AFIX 0 C14 1 0.718450 0.110196 0.756265 11.00000 0.01821 0.02283 = 0.01981 0.00081 0.00109 0.00181 AFIX 43 H14 2 0.792364 0.077496 0.772956 11.00000 -1.20000 AFIX 0 C15 1 0.627619 0.166537 0.777338 11.00000 0.02415 0.02308 = 0.01439 0.00049 0.00238 -0.00037 AFIX 43 H15 2 0.639461 0.174464 0.808435 11.00000 -1.20000 AFIX 0 C16 1 0.519022 0.211412 0.752705 11.00000 0.01914 0.02037 = 0.01841 0.00011 0.00562 0.00168 AFIX 43 H16 2 0.456692 0.247709 0.767403 11.00000 -1.20000 AFIX 0 C21 1 0.154627 0.735294 0.621607 11.00000 0.01521 0.01731 = 0.01868 -0.00008 0.00349 0.00191 C22 1 0.138291 0.860052 0.581996 11.00000 0.02076 0.01900 = 0.02345 0.00425 0.00541 0.00249 AFIX 23 H22A 2 0.081912 0.953573 0.586740 11.00000 -1.20000 H22B 2 0.214967 0.916510 0.580103 11.00000 -1.20000 AFIX 0 C23 1 0.093122 0.768826 0.538785 11.00000 0.02293 0.02465 = 0.01961 0.00675 0.00409 0.00334 AFIX 23 H23A 2 0.013688 0.719101 0.539332 11.00000 -1.20000 H23B 2 0.086916 0.854046 0.514344 11.00000 -1.20000 AFIX 0 C24 1 0.178627 0.623607 0.532078 11.00000 0.02226 0.02862 = 0.01567 0.00123 0.00289 0.00170 AFIX 23 H24A 2 0.255419 0.676652 0.528800 11.00000 -1.20000 H24B 2 0.147879 0.561201 0.504450 11.00000 -1.20000 AFIX 0 C25 1 0.199003 0.489767 0.569829 11.00000 0.02111 0.02109 = 0.01478 -0.00225 0.00118 0.00212 C26 1 0.034296 0.677163 0.632141 11.00000 0.01907 0.02556 = 0.02084 0.00172 0.00626 0.00277 AFIX 137 H26A 2 -0.016380 0.638581 0.605132 11.00000 -1.50000 H26B 2 -0.003198 0.775781 0.644829 11.00000 -1.50000 H26C 2 0.045681 0.580034 0.653185 11.00000 -1.50000 AFIX 0 C27 1 0.218836 0.835830 0.661177 11.00000 0.02354 0.01982 = 0.02440 -0.00367 0.00278 0.00162 AFIX 137 H27A 2 0.217044 0.767424 0.687902 11.00000 -1.50000 H27B 2 0.179658 0.948856 0.663459 11.00000 -1.50000 H27C 2 0.301054 0.855796 0.657591 11.00000 -1.50000 AFIX 0 C28 1 0.091270 0.369348 0.568638 11.00000 0.03104 0.02063 = 0.02326 -0.00094 -0.00313 -0.00298 AFIX 137 H28A 2 0.096792 0.307433 0.596691 11.00000 -1.50000 H28B 2 0.089362 0.283863 0.544854 11.00000 -1.50000 H28C 2 0.018898 0.439893 0.563610 11.00000 -1.50000 AFIX 0 C29 1 0.305484 0.378238 0.563702 11.00000 0.03470 0.03263 = 0.01901 -0.00548 0.00100 0.01375 AFIX 137 H29A 2 0.376137 0.452369 0.566754 11.00000 -1.50000 H29B 2 0.291509 0.325091 0.534428 11.00000 -1.50000 H29C 2 0.317181 0.285637 0.585989 11.00000 -1.50000 AFIX 0 C31 1 0.715140 0.204498 0.595392 11.00000 0.01735 0.01626 = 0.01834 0.00004 0.00488 -0.00184 C32 1 0.808121 0.109826 0.573625 11.00000 0.01844 0.02279 = 0.02132 0.00234 0.00731 0.00002 AFIX 23 H32A 2 0.841992 0.193806 0.554667 11.00000 -1.20000 H32B 2 0.872950 0.069399 0.596676 11.00000 -1.20000 AFIX 0 C33 1 0.758330 -0.046673 0.546158 11.00000 0.02466 0.02313 = 0.02383 -0.00389 0.01068 0.00230 AFIX 23 H33A 2 0.822155 -0.105673 0.533721 11.00000 -1.20000 H33B 2 0.697524 -0.006906 0.521575 11.00000 -1.20000 AFIX 0 C34 1 0.703827 -0.174202 0.575062 11.00000 0.02450 0.01696 = 0.02620 -0.00349 0.00755 0.00035 AFIX 23 H34A 2 0.767284 -0.222249 0.597566 11.00000 -1.20000 H34B 2 0.668317 -0.273299 0.556772 11.00000 -1.20000 AFIX 0 C35 1 0.608744 -0.091338 0.598141 11.00000 0.01783 0.01679 = 0.01865 -0.00075 0.00356 -0.00147 C36 1 0.778283 0.338176 0.628274 11.00000 0.02563 0.02055 = 0.02468 -0.00123 0.00420 -0.00589 AFIX 137 H36A 2 0.720262 0.396907 0.643248 11.00000 -1.50000 H36B 2 0.818328 0.425420 0.612657 11.00000 -1.50000 H36C 2 0.836606 0.277614 0.649929 11.00000 -1.50000 AFIX 0 C37 1 0.627044 0.305324 0.561517 11.00000 0.02384 0.01974 = 0.02171 0.00321 0.00574 0.00174 AFIX 137 H37A 2 0.596024 0.227119 0.537152 11.00000 -1.50000 H37B 2 0.667159 0.404945 0.550366 11.00000 -1.50000 H37C 2 0.561724 0.348256 0.575412 11.00000 -1.50000 AFIX 0 C38 1 0.493340 -0.061409 0.565864 11.00000 0.02046 0.02269 = 0.02172 -0.00194 0.00272 -0.00391 AFIX 137 H38A 2 0.441043 0.015103 0.579446 11.00000 -1.50000 H38B 2 0.454206 -0.174257 0.558455 11.00000 -1.50000 H38C 2 0.511191 -0.005989 0.539113 11.00000 -1.50000 AFIX 0 C39 1 0.582337 -0.217377 0.633899 11.00000 0.02521 0.01895 = 0.02559 0.00321 0.00537 -0.00244 AFIX 137 H39A 2 0.653134 -0.230849 0.656219 11.00000 -1.50000 H39B 2 0.559202 -0.331851 0.620810 11.00000 -1.50000 H39C 2 0.517787 -0.170037 0.647538 11.00000 -1.50000 AFIX 0 HKLF 4 REM stu10233.res in P2(1)/n REM wR2 = 0.089307, GooF = S = 1.04612, Restrained GooF = 1.04612 for all data REM R1 = 0.037872 for 3884 Fo > 4sig(Fo) and 0.049879 for all 4704 data REM 316 parameters refined using 0 restraints END WGHT 0.0300 1.4241 REM Instructions for potential hydrogen bonds HTAB C27 O1 REM Highest difference peak 0.256, deepest hole -0.197, 1-sigma level 0.041 Q1 1 0.4416 0.2149 0.6937 11.00000 0.05 0.26 Q2 1 0.1453 0.7970 0.6024 11.00000 0.05 0.20 Q3 1 0.2140 0.5482 0.5889 11.00000 0.05 0.19 Q4 1 0.6673 0.2413 0.5778 11.00000 0.05 0.19 Q5 1 0.3853 0.3422 0.6759 11.00000 0.05 0.19 Q6 1 0.5030 0.1698 0.7283 11.00000 0.05 0.18 Q7 1 0.6237 -0.0135 0.6062 11.00000 0.05 0.17 Q8 1 0.6525 -0.1252 0.5861 11.00000 0.05 0.17 Q9 1 0.5573 -0.0785 0.5837 11.00000 0.05 0.17 Q10 1 0.7443 0.2640 0.6118 11.00000 0.05 0.17 Q11 1 0.2522 0.4425 0.5697 11.00000 0.05 0.16 Q12 1 0.1864 0.5426 0.5505 11.00000 0.05 0.16 Q13 1 0.5401 0.1574 0.6970 11.00000 0.05 0.16 Q14 1 0.7579 0.1580 0.5835 11.00000 0.05 0.15 Q15 1 0.7967 0.0112 0.5606 11.00000 0.05 0.15 Q16 1 0.1896 0.6648 0.6129 11.00000 0.05 0.15 Q17 1 0.5725 0.2776 0.5337 11.00000 0.05 0.15 Q18 1 0.5603 0.1338 0.7615 11.00000 0.05 0.15 Q19 1 0.3636 0.4986 0.6914 11.00000 0.05 0.14 Q20 1 0.0992 0.6938 0.6235 11.00000 0.05 0.14 ; _shelx_res_checksum 68972 _shelx_hkl_file ; -1 0 0 0.00 2.10 2 0 0 5905.91 223.18 3 0 0 3.30 5.00 -3 0 0 10.80 5.10 -3 0 0 0.80 5.40 -3 0 0 3.10 4.90 -4 0 0 686.83 34.30 4 0 0 676.53 32.40 -4 0 0 697.13 32.20 -4 0 0 695.13 32.20 -5 0 0 0.60 7.10 -5 0 0 0.50 5.60 5 0 0 4.20 6.50 -5 0 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28.40 11.30 -5 -1 -28 14.70 10.50 -5 -1 -28 9.10 11.30 -5 -1 -28 27.90 10.50 -5 -1 -28 25.50 13.50 -5 -1 -28 19.20 27.00 -5 1 -28 30.20 15.20 -5 1 -28 -16.70 16.30 -5 1 -28 40.40 18.00 5 1 28 23.40 11.90 5 1 28 15.80 8.70 -5 1 -28 20.50 10.70 -5 1 -28 35.30 14.80 -6 -1 -28 10.50 10.10 -6 -1 -28 2.30 8.80 -6 -1 -28 -0.50 6.20 6 -1 28 1.80 7.60 -6 -1 -28 -0.30 6.00 -6 1 -28 0.20 6.70 -6 1 -28 8.20 16.90 6 1 28 -2.50 5.70 6 1 28 5.40 10.70 -6 1 -28 2.10 6.40 -9 -2 28 24.10 10.40 -9 -2 28 7.90 9.60 9 -2 -28 -3.90 10.10 -9 2 28 1.80 8.90 9 2 -28 11.80 7.90 9 2 -28 -5.10 16.80 9 2 -28 19.60 7.80 -9 2 28 5.60 7.80 9 2 -28 3.00 11.80 -8 -2 28 4.30 14.20 8 -2 -28 9.20 12.10 8 -2 -28 55.19 34.30 -8 -2 28 4.90 7.50 8 2 -28 3.90 8.10 8 2 -28 8.40 32.20 -8 2 28 24.60 13.50 8 2 -28 17.60 8.10 -8 2 28 11.70 6.70 8 2 -28 10.30 8.90 -7 -2 28 90.59 11.80 7 -2 -28 59.49 31.10 7 -2 -28 74.19 26.30 -7 2 28 94.69 12.10 7 2 -28 85.99 13.20 7 2 -28 90.49 15.50 7 2 -28 66.79 13.20 -7 2 28 73.99 12.70 7 2 -28 80.09 37.50 -6 -2 28 46.00 9.90 6 -2 -28 41.80 20.10 6 -2 -28 38.80 13.60 6 2 -28 37.10 12.50 6 2 -28 39.50 20.60 -6 2 28 51.19 12.20 6 2 -28 44.60 12.70 -6 2 28 -23.50 41.70 6 2 -28 43.60 12.90 5 -2 -28 181.68 21.10 5 -2 -28 199.98 22.60 5 -2 -28 229.08 26.00 -5 -2 28 205.78 19.00 5 2 -28 257.87 27.50 5 2 -28 223.98 20.70 -5 2 28 205.48 31.10 -5 2 28 226.48 19.30 5 2 -28 193.58 22.20 5 2 -28 232.08 23.60 -5 2 28 182.68 41.40 5 2 -28 236.48 21.10 -5 2 28 247.08 22.00 4 -2 -28 49.60 16.50 -4 -2 28 16.10 10.80 4 -2 -28 7.40 11.50 4 -2 -28 24.60 12.00 4 -2 -28 24.30 13.50 4 2 -28 22.50 13.10 -4 2 28 14.40 8.60 4 2 -28 21.40 12.70 4 2 -28 23.60 15.30 -4 2 28 5.80 34.50 -4 2 28 21.30 10.80 4 2 -28 49.20 11.50 4 2 -28 23.70 12.80 3 -2 -28 37.60 17.50 3 -2 -28 62.59 14.70 3 -2 -28 55.09 13.70 3 -2 -28 70.19 12.80 3 2 -28 39.20 13.10 3 2 -28 73.79 40.80 3 2 -28 48.40 14.40 -3 2 28 58.09 15.40 -2 -2 28 12.40 10.90 2 -2 -28 16.20 12.40 2 -2 -28 3.40 10.50 2 2 -28 -7.10 13.10 2 2 -28 1.50 11.00 2 2 -28 -1.70 12.90 2 2 -28 7.10 19.50 -2 2 28 2.10 7.50 1 -2 -28 128.89 18.20 1 -2 -28 103.49 21.00 -1 -2 28 171.98 17.50 1 2 -28 169.48 21.50 1 2 -28 105.79 22.50 -1 2 28 171.98 17.30 -1 2 28 199.38 23.30 0 -2 -28 45.80 15.50 0 -2 -28 71.39 14.90 0 -2 -28 56.79 15.00 0 -2 -28 15.80 16.20 0 -2 28 14.80 13.10 0 2 28 47.10 11.00 0 2 -28 54.79 13.70 0 2 28 46.20 12.60 0 2 -28 79.19 20.40 0 2 -28 47.10 13.10 0 2 -28 55.69 16.00 0 2 -28 30.90 13.00 0 2 -28 30.00 13.40 -1 -2 -28 317.97 30.10 -1 -2 -28 285.47 26.50 -1 -2 -28 291.07 25.50 -1 -2 -28 292.77 31.20 -1 2 -28 318.77 24.30 -1 2 -28 297.67 23.70 1 2 28 326.27 23.30 1 2 28 291.97 25.00 -1 2 -28 290.47 25.30 -1 2 -28 348.47 27.50 -2 -2 -28 491.45 38.30 -2 -2 -28 505.65 36.40 -2 -2 -28 500.85 32.30 -2 -2 -28 513.15 32.00 2 -2 28 464.65 29.70 -2 2 -28 529.75 33.70 2 2 28 544.95 32.70 -2 2 -28 526.35 31.90 2 2 28 537.35 31.00 -2 2 -28 509.85 31.50 -2 2 -28 526.95 30.70 -3 -2 -28 1.70 13.20 -3 -2 -28 20.90 10.90 -3 -2 -28 6.40 19.70 3 -2 28 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15.80 7 -3 -28 102.49 20.60 7 3 -28 49.50 12.40 -7 3 28 71.09 17.00 7 3 -28 68.09 31.60 7 3 -28 61.09 10.40 -7 3 28 51.49 10.80 6 -3 -28 118.69 20.40 -6 -3 28 81.19 11.70 6 3 -28 75.49 15.70 -6 3 28 83.19 12.90 -6 3 28 64.39 31.30 -6 3 28 89.89 11.70 6 3 -28 74.79 13.50 6 3 -28 86.19 14.10 6 3 -28 78.09 35.20 5 -3 -28 43.70 17.80 -5 -3 28 45.50 10.80 5 -3 -28 41.30 12.60 5 3 -28 38.10 12.30 -5 3 28 40.20 11.20 5 3 -28 26.40 13.30 -5 3 28 34.10 9.30 5 3 -28 49.10 12.50 -5 3 28 108.19 34.40 5 3 -28 37.40 12.80 4 -3 -28 42.10 13.20 4 -3 -28 35.80 12.10 -4 -3 28 56.59 13.10 4 -3 -28 18.60 16.70 4 3 -28 67.29 13.90 4 3 -28 65.49 12.20 4 3 -28 60.59 14.90 4 3 -28 51.09 13.50 -4 3 28 95.29 30.90 -4 3 28 43.00 10.30 -4 3 28 60.09 11.10 3 -3 -28 14.30 11.20 3 -3 -28 20.40 9.00 3 -3 -28 1.70 15.70 3 3 -28 -2.90 12.40 3 3 -28 18.70 12.00 -3 3 28 11.60 8.40 3 3 -28 7.90 11.10 -3 3 28 1.60 10.00 3 3 -28 -15.10 12.80 -3 3 28 -55.69 27.30 3 3 -28 17.20 11.30 2 -3 -28 -3.60 18.20 2 -3 -28 22.10 12.20 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12.60 -1 -1 -33 23.30 12.60 -1 -1 -33 14.80 10.70 -1 -1 -33 20.70 8.00 1 -1 33 36.60 16.70 1 1 33 -1.50 10.40 -1 1 -33 -10.00 27.00 -1 1 -33 13.30 10.80 -1 1 -33 18.50 10.20 -1 1 -33 18.70 16.70 -2 -1 -33 128.09 15.20 -2 -1 -33 134.89 16.90 -2 -1 -33 154.58 14.90 2 -1 33 130.89 15.10 -2 1 -33 139.89 13.90 2 1 33 112.49 13.70 -2 1 -33 120.39 22.30 -2 1 -33 108.79 13.30 2 1 33 126.69 12.30 -2 1 -33 148.09 14.80 -3 -1 -33 6.70 8.00 3 -1 33 13.80 7.90 -3 -1 -33 -6.30 8.00 -3 -1 -33 4.70 8.30 -3 -1 -33 -0.10 13.30 -3 1 -33 -0.60 19.00 3 1 33 -2.90 6.80 -3 1 -33 6.40 9.50 -3 1 -33 21.00 10.90 -3 1 -33 2.30 5.50 3 1 33 29.90 20.10 -7 -2 33 92.89 10.70 7 2 -33 99.09 12.60 7 2 -33 155.28 36.70 -7 2 33 111.09 12.30 -7 2 33 89.29 10.20 7 2 -33 105.19 11.20 6 -2 -33 5.60 10.20 -6 -2 33 -5.20 4.90 6 2 -33 -4.50 6.20 6 2 -33 -7.20 10.70 6 2 -33 15.00 29.80 6 2 -33 -10.10 8.10 -6 2 33 -6.70 6.80 -6 2 33 1.40 5.70 5 -2 -33 199.78 19.30 5 -2 -33 189.08 17.30 -5 -2 33 150.38 15.30 5 2 -33 198.38 17.90 -5 2 33 175.28 16.80 5 2 -33 174.98 22.40 -5 2 33 170.38 15.90 5 2 -33 235.78 25.40 4 -2 -33 36.00 12.30 -4 -2 33 24.50 8.70 4 -2 -33 20.60 7.60 -4 2 33 40.20 8.20 -4 2 33 33.80 11.90 4 2 -33 38.80 14.30 4 2 -33 55.29 19.00 4 2 -33 38.90 17.30 -3 -2 33 30.20 9.10 3 -2 -33 17.70 8.30 3 2 -33 48.50 22.10 -3 2 33 13.50 7.00 3 2 -33 37.80 11.70 3 2 -33 33.90 13.40 -3 2 33 28.10 6.90 3 2 -33 15.40 10.20 2 -2 -33 37.40 11.70 2 -2 -33 33.20 8.70 2 -2 -33 11.20 12.00 2 -2 -33 25.00 21.20 2 -2 -33 -0.10 12.50 2 2 -33 21.60 10.30 -2 2 33 33.50 8.20 2 2 -33 29.30 9.70 -2 2 33 9.40 7.70 2 2 -33 40.20 12.00 2 2 -33 50.29 11.90 1 -2 -33 34.00 12.20 1 -2 -33 29.10 9.10 1 -2 -33 31.60 8.60 1 -2 -33 20.90 23.10 1 2 -33 2.90 11.60 -1 2 33 34.30 9.20 -1 2 33 9.80 9.80 1 2 -33 23.70 11.60 1 2 -33 31.90 9.00 1 2 -33 30.50 10.70 0 -2 -33 7.10 9.70 0 -2 -33 22.60 17.60 0 -2 -33 -7.90 24.00 0 -2 -33 16.20 7.90 0 2 -33 -2.30 25.60 0 2 33 13.50 7.10 0 2 -33 8.70 11.00 0 2 -33 -1.30 10.10 -1 -2 -33 12.10 7.10 -1 -2 -33 8.50 10.50 -1 -2 -33 8.00 6.80 -1 2 -33 4.00 6.80 1 2 33 11.10 7.70 -1 2 -33 -2.10 5.80 -1 2 -33 6.90 7.20 1 2 33 3.90 8.80 -1 2 -33 3.50 18.10 -2 -2 -33 107.39 11.30 -2 -2 -33 142.49 19.70 -2 2 -33 56.69 32.50 -2 2 -33 152.08 20.20 2 2 33 129.09 12.00 -2 2 -33 97.29 12.40 2 2 33 133.99 12.10 -2 2 -33 119.79 12.60 -3 -2 -33 5.10 5.70 -3 -2 -33 4.90 5.50 -3 -2 -33 13.50 7.70 -3 2 -33 -2.20 8.30 3 2 33 1.60 7.00 -3 2 -33 -3.00 5.90 -3 2 -33 23.70 17.70 3 2 33 6.30 7.30 5 -3 -33 46.80 9.60 5 3 -33 24.40 8.70 5 3 -33 42.40 10.40 -5 3 33 52.19 7.30 -5 3 33 31.10 6.70 5 3 -33 63.29 9.90 5 3 -33 61.19 21.60 -4 3 33 6.20 7.80 -4 3 33 14.00 7.70 4 3 -33 -0.20 9.60 4 3 -33 16.30 15.90 4 3 -33 12.70 9.60 3 -3 -33 -0.90 5.90 3 3 -33 2.10 6.80 3 3 -33 21.40 10.80 -3 3 33 13.90 8.60 3 3 -33 5.80 9.50 -3 3 33 16.40 8.50 2 -3 -33 30.80 9.50 2 -3 -33 36.40 8.70 2 3 -33 40.30 8.80 2 3 -33 49.50 10.10 2 3 -33 21.40 11.80 -2 3 33 57.49 9.10 -2 3 33 53.39 11.90 1 -3 -33 238.28 19.70 1 -3 -33 293.37 22.10 1 -3 -33 225.98 19.10 -1 3 33 295.47 21.80 1 3 -33 240.28 27.40 1 3 -33 219.58 17.60 1 3 -33 267.07 20.40 1 3 -33 192.08 19.30 -1 3 33 236.78 16.60 0 -3 -33 12.70 6.80 0 -3 -33 14.00 7.10 0 3 33 6.90 5.40 0 3 -33 13.90 7.20 0 3 -33 6.60 6.50 0 3 33 6.20 5.80 0 3 -33 19.80 9.90 -1 -3 -33 143.09 13.30 -1 3 -33 111.49 12.10 -1 3 -33 151.88 12.90 -1 3 -33 108.89 21.80 -1 3 -33 156.48 14.20 2 -4 -33 -2.10 4.70 2 4 -33 5.00 8.70 2 4 -33 -5.50 5.80 -2 4 33 5.30 4.50 2 4 -33 0.40 8.20 7 0 -34 7.90 8.50 -7 0 34 5.00 11.50 -7 0 34 1.50 4.50 7 0 -34 -3.00 9.20 7 0 -34 7.20 11.50 -6 0 34 40.80 10.30 6 0 -34 2.50 9.70 6 0 -34 9.30 17.10 6 0 -34 23.50 8.20 -6 0 34 15.10 7.10 -5 0 34 -11.70 24.60 -5 0 34 12.00 7.00 5 0 -34 6.00 12.70 5 0 -34 -6.60 9.10 5 0 -34 -4.00 7.00 4 0 -34 0.30 18.10 4 0 -34 9.60 10.20 -4 0 34 6.60 7.00 4 0 -34 6.00 6.90 4 0 -34 -8.20 9.00 3 0 -34 11.60 11.80 -3 0 34 -3.00 7.60 3 0 -34 -9.00 8.50 3 0 -34 3.70 10.40 3 0 -34 5.00 6.90 2 0 -34 1.20 6.30 2 0 -34 0.70 7.30 2 0 -34 15.00 10.80 2 0 -34 -2.50 10.40 1 0 -34 9.80 10.30 1 0 -34 -4.80 7.80 -1 0 34 9.30 7.20 1 0 -34 2.50 9.50 1 0 -34 8.40 10.20 0 0 34 15.70 8.10 0 0 -34 24.00 8.10 0 0 -34 14.70 8.60 0 0 -34 17.50 7.90 0 0 -34 5.60 11.90 -1 0 -34 4.00 9.20 -1 0 -34 -3.10 5.60 -1 0 -34 -12.50 11.20 -1 0 -34 5.50 9.10 1 0 34 -0.70 12.40 -2 0 -34 137.39 13.70 -2 0 -34 133.39 13.10 -2 0 -34 147.09 16.20 -2 0 -34 138.89 17.50 2 0 34 145.09 14.50 -3 0 -34 -3.20 8.20 -3 0 -34 -13.60 5.00 -3 0 -34 -2.10 9.90 3 0 34 5.20 6.90 -3 0 -34 9.30 9.80 -7 -1 34 23.60 5.70 7 1 -34 10.60 7.60 7 1 -34 17.30 5.90 -7 1 34 9.30 6.60 7 1 -34 -2.40 12.60 7 1 -34 15.40 22.10 -6 -1 34 137.19 13.00 6 -1 -34 119.39 12.00 -6 1 34 128.69 11.50 -6 1 34 87.49 12.80 6 1 -34 143.89 19.60 6 1 -34 136.29 13.20 6 1 -34 123.89 14.00 5 -1 -34 42.40 8.70 5 -1 -34 18.10 16.80 -5 -1 34 40.50 8.50 5 -1 -34 44.60 10.20 5 1 -34 28.80 9.40 5 1 -34 43.60 9.10 -5 1 34 39.30 8.50 -5 1 34 45.30 7.60 5 1 -34 50.79 13.10 4 -1 -34 -2.30 8.60 4 -1 -34 -7.70 10.30 4 -1 -34 10.80 11.60 4 -1 -34 0.80 6.70 -4 -1 34 7.60 9.20 4 1 -34 -2.00 10.40 4 1 -34 -7.30 10.30 -4 1 34 8.30 7.20 4 1 -34 7.40 9.60 -4 1 34 25.00 16.40 4 1 -34 8.80 9.80 -3 -1 34 18.50 10.00 3 -1 -34 2.60 11.30 3 -1 -34 21.90 10.80 3 -1 -34 15.20 9.70 3 1 -34 17.60 8.40 -3 1 34 6.20 11.20 3 1 -34 15.60 10.80 3 1 -34 14.90 8.10 3 1 -34 29.60 9.80 2 -1 -34 73.79 12.50 -2 -1 34 62.09 12.50 2 -1 -34 78.89 13.30 2 -1 -34 64.19 12.90 2 1 -34 58.49 19.00 -2 1 34 91.19 18.90 2 1 -34 94.79 12.40 2 1 -34 46.40 12.60 2 1 -34 84.29 12.50 1 -1 -34 49.80 9.30 1 -1 -34 58.39 12.60 1 -1 -34 39.60 10.40 -1 -1 34 83.59 16.30 1 -1 -34 58.79 11.40 1 1 -34 13.30 13.20 1 1 -34 30.10 13.10 1 1 -34 13.60 12.00 -1 1 34 60.19 12.20 1 1 -34 41.60 9.40 1 1 -34 47.40 15.80 -1 1 34 40.20 13.80 0 -1 -34 46.40 9.70 0 -1 -34 53.19 10.20 0 -1 34 48.40 8.80 0 -1 -34 30.10 10.20 0 1 -34 24.60 25.40 0 1 -34 33.10 10.80 0 1 34 49.80 17.90 0 1 34 49.20 9.00 0 1 -34 38.40 10.80 0 1 -34 41.50 9.00 1 -1 34 87.39 10.50 -1 -1 -34 99.89 12.50 -1 -1 -34 40.30 9.50 -1 -1 -34 57.39 11.50 -1 1 -34 86.89 16.90 -1 1 -34 65.39 11.80 1 1 34 61.99 12.10 -1 1 -34 63.59 11.10 1 1 34 74.69 10.50 -2 -1 -34 76.49 10.00 -2 -1 -34 54.39 10.40 2 -1 34 75.99 10.10 -2 -1 -34 67.29 10.40 -2 1 -34 78.99 10.90 -2 1 -34 104.99 16.30 2 1 34 87.29 10.60 -6 -2 34 44.20 10.70 6 -2 -34 28.00 7.80 -6 2 34 27.30 7.60 6 2 -34 87.49 30.30 6 2 -34 47.50 8.70 -6 2 34 31.80 9.70 5 -2 -34 74.39 14.30 -5 -2 34 53.69 8.80 5 -2 -34 66.09 11.30 5 2 -34 46.10 9.40 5 2 -34 33.50 8.90 5 2 -34 39.60 22.60 -5 2 34 83.49 14.20 -5 2 34 56.49 9.40 -4 -2 34 39.70 8.50 4 -2 -34 30.60 7.40 4 -2 -34 26.40 8.80 -4 2 34 40.30 7.40 4 2 -34 38.50 9.20 4 2 -34 18.70 10.80 -4 2 34 19.40 10.20 4 2 -34 24.20 11.30 3 -2 -34 43.90 8.40 -3 -2 34 53.09 11.10 3 -2 -34 24.80 9.90 3 -2 -34 19.90 11.40 3 2 -34 48.10 9.80 -3 2 34 44.50 7.90 3 2 -34 54.29 9.70 -3 2 34 55.99 8.90 2 -2 -34 38.80 8.40 2 -2 -34 33.30 11.70 2 -2 -34 21.40 8.20 -2 -2 34 29.00 9.10 2 2 -34 30.60 8.10 -2 2 34 12.70 8.70 2 2 -34 28.00 11.30 -2 2 34 35.50 8.60 2 2 -34 24.40 8.50 2 2 -34 4.80 10.70 1 -2 -34 13.10 10.10 1 -2 -34 12.70 9.70 1 -2 -34 6.00 7.80 1 -2 -34 0.70 5.80 1 2 -34 18.30 10.00 1 2 -34 7.50 8.50 -1 2 34 10.60 10.90 1 2 -34 0.10 5.90 1 2 -34 11.90 12.30 0 -2 -34 24.00 7.50 0 -2 -34 37.10 11.50 0 -2 -34 43.50 9.10 0 2 -34 44.30 9.20 0 2 -34 23.80 9.70 0 2 -34 20.10 12.00 0 2 -34 29.30 15.30 0 2 34 35.10 13.70 0 2 34 17.10 9.50 -1 -2 -34 0.10 9.00 -1 -2 -34 11.40 8.20 -1 -2 -34 4.80 8.70 -1 2 -34 5.10 6.50 -1 2 -34 0.70 5.60 -1 2 -34 15.90 13.50 1 2 34 -14.70 8.30 1 2 34 5.30 7.10 -1 2 -34 7.50 20.70 -2 -2 -34 10.40 9.90 -2 -2 -34 -3.30 8.60 -2 -2 -34 10.40 7.30 -2 2 -34 6.10 9.90 -2 2 -34 -6.80 22.60 2 2 34 11.00 5.40 -2 2 -34 10.10 8.40 2 2 34 -0.30 7.60 -2 2 -34 -0.90 7.90 4 -3 -34 62.69 10.20 4 -3 -34 41.30 11.80 4 3 -34 112.09 22.20 4 3 -34 88.39 11.30 -4 3 34 68.89 9.90 4 3 -34 88.29 16.50 -4 3 34 76.49 9.50 3 -3 -34 11.70 7.60 3 -3 -34 2.60 9.40 3 3 -34 12.60 10.30 -3 3 34 0.30 7.00 3 3 -34 1.90 9.50 -3 3 34 -2.70 7.60 3 3 -34 10.40 6.70 2 -3 -34 -5.80 9.20 2 -3 -34 17.60 8.40 -2 3 34 26.40 10.20 -2 3 34 11.80 7.60 2 3 -34 17.50 7.00 2 3 -34 12.10 6.80 2 3 -34 25.30 8.20 1 -3 -34 31.10 7.70 1 -3 -34 43.60 10.80 1 -3 -34 20.30 6.20 -1 3 34 31.20 7.20 1 3 -34 10.30 9.90 -1 3 34 26.70 7.60 1 3 -34 31.20 9.40 0 -3 -34 3.40 5.80 0 -3 -34 -7.40 5.60 0 3 34 11.90 5.80 0 3 -34 1.10 6.90 0 3 -34 8.20 7.70 0 3 34 3.80 4.70 0 3 -34 23.70 11.80 -6 0 35 4.50 6.20 6 0 -35 -10.90 9.50 6 0 -35 -8.10 6.20 6 0 -35 10.90 14.60 5 0 -35 -1.20 6.70 5 0 -35 14.90 8.90 -5 0 35 15.60 7.10 5 0 -35 17.60 14.00 4 0 -35 7.80 9.20 4 0 -35 7.30 10.60 4 0 -35 -0.70 9.80 4 0 -35 -0.60 9.00 -4 0 35 7.90 11.80 3 0 -35 27.30 9.10 3 0 -35 21.50 9.00 3 0 -35 12.70 7.20 3 0 -35 18.20 10.40 2 0 -35 -3.80 6.50 2 0 -35 6.40 9.80 2 0 -35 -4.90 5.70 2 0 -35 3.20 7.20 -2 0 35 5.50 8.50 1 0 -35 49.30 11.90 1 0 -35 60.99 12.80 1 0 -35 60.29 10.40 1 0 -35 55.69 11.10 0 0 -35 -1.10 6.50 0 0 -35 9.40 9.60 0 0 35 1.50 6.80 0 0 -35 -1.00 5.90 -1 0 -35 190.08 14.80 1 0 35 168.98 12.80 -1 0 -35 138.69 13.30 -1 0 -35 149.39 15.60 -1 0 -35 184.68 15.20 -2 0 -35 7.60 6.40 -2 0 -35 -13.30 12.80 -2 0 -35 13.40 6.20 -2 0 -35 4.40 5.60 6 -1 -35 31.40 10.00 -6 -1 35 56.29 7.30 6 1 -35 78.49 20.30 6 1 -35 68.39 8.90 -6 1 35 41.10 6.90 -6 1 35 57.99 9.00 6 1 -35 63.19 12.60 5 -1 -35 19.10 6.40 5 -1 -35 6.00 7.20 -5 -1 35 8.10 4.80 5 1 -35 9.20 14.70 -5 1 35 15.20 8.90 -5 1 35 7.80 5.10 5 1 -35 15.00 7.70 5 1 -35 16.80 9.10 4 -1 -35 121.19 15.20 -4 -1 35 95.39 10.10 4 -1 -35 94.09 12.30 4 1 -35 100.99 12.60 4 1 -35 59.89 12.30 4 1 -35 71.69 12.40 -4 1 35 84.09 12.10 -4 1 35 128.19 14.90 -3 -1 35 287.57 18.40 3 -1 -35 285.47 19.60 3 -1 -35 271.67 19.50 3 -1 -35 279.07 19.60 3 -1 -35 295.27 20.50 -3 1 35 275.17 21.10 3 1 -35 271.77 22.40 3 1 -35 316.37 22.60 3 1 -35 264.97 20.70 2 -1 -35 -0.20 10.10 2 -1 -35 12.40 10.10 2 -1 -35 25.10 7.90 -2 -1 35 0.10 7.20 2 -1 -35 9.30 8.70 -2 1 35 -4.50 10.40 2 1 -35 12.80 7.60 2 1 -35 0.10 10.30 2 1 -35 14.00 10.00 -2 1 35 39.00 10.90 2 1 -35 11.80 7.00 1 -1 -35 18.40 9.70 1 -1 -35 13.10 12.10 1 -1 -35 16.00 7.20 1 -1 -35 -1.80 6.20 1 1 -35 1.60 9.40 1 1 -35 7.30 8.80 1 1 -35 9.30 7.10 -1 1 35 -11.50 10.50 1 1 -35 19.90 11.00 0 -1 35 13.50 8.10 0 -1 -35 26.00 8.30 0 -1 -35 17.20 7.50 0 -1 -35 21.20 8.10 0 1 35 29.60 8.10 0 1 -35 15.40 7.40 0 1 -35 17.70 11.70 0 1 -35 25.70 10.30 0 1 -35 15.20 7.30 -1 -1 -35 24.70 7.60 -1 -1 -35 18.40 9.80 -1 -1 -35 16.00 6.40 -1 1 -35 19.20 12.90 1 1 35 16.60 5.60 -1 1 -35 10.00 8.20 -1 1 -35 25.10 7.20 -1 1 -35 17.70 6.90 -5 -2 35 58.59 10.90 5 -2 -35 61.89 10.70 5 2 -35 88.59 11.70 -5 2 35 78.69 9.10 5 2 -35 59.49 9.20 -5 2 35 64.89 9.00 5 2 -35 100.19 21.00 -4 -2 35 18.50 12.20 4 -2 -35 14.90 6.20 -4 2 35 -5.10 9.20 4 2 -35 10.90 11.10 -4 2 35 4.40 6.90 4 2 -35 28.10 9.90 4 2 -35 15.10 6.60 3 -2 -35 100.49 14.60 3 -2 -35 99.59 12.10 3 -2 -35 103.39 11.30 -3 2 35 107.79 12.70 3 2 -35 134.29 16.50 3 2 -35 72.09 11.40 3 2 -35 77.79 12.10 -3 2 35 128.29 14.50 2 -2 -35 340.97 23.00 2 -2 -35 344.57 21.20 -2 2 35 378.76 21.50 2 2 -35 340.67 21.60 -2 2 35 357.96 23.20 2 2 -35 356.66 23.20 2 2 -35 376.26 22.50 1 -2 -35 7.90 8.90 1 -2 -35 28.40 7.30 1 -2 -35 19.50 13.60 -1 2 35 13.20 5.30 -1 2 35 13.20 9.00 1 2 -35 20.30 9.40 1 2 -35 20.70 7.70 1 2 -35 24.20 7.50 0 -2 -35 35.40 7.90 0 -2 -35 46.00 8.60 0 -2 -35 17.80 10.20 0 2 -35 40.00 7.80 0 2 35 41.40 7.30 0 2 -35 32.30 7.60 0 2 -35 29.20 13.10 5 0 -36 0.60 10.80 -4 0 36 192.38 14.50 4 0 -36 178.28 16.60 3 0 -36 17.30 12.40 3 0 -36 -5.50 8.40 3 0 -36 -11.20 11.90 -3 0 36 7.30 6.70 3 0 -36 -4.70 8.60 -2 0 36 249.88 16.80 2 0 -36 257.27 21.30 1 0 -36 -1.40 6.00 1 0 -36 -0.50 6.60 -1 0 36 -3.90 6.40 1 0 -36 12.90 10.10 0 0 -36 224.38 16.50 0 0 -36 228.98 19.30 -4 -1 36 -7.70 8.30 4 -1 -36 16.00 7.20 4 -1 -36 13.60 5.90 4 1 -36 3.10 6.50 -4 1 36 6.10 4.60 4 1 -36 4.20 7.60 -4 1 36 -0.90 10.30 4 1 -36 11.00 6.90 3 -1 -36 1.00 6.60 3 -1 -36 20.60 8.20 3 -1 -36 3.20 9.60 -3 -1 36 9.40 7.10 3 -1 -36 9.00 7.80 3 1 -36 12.60 6.90 3 1 -36 15.80 7.30 3 1 -36 29.50 12.20 3 1 -36 5.30 6.10 -3 1 36 8.10 6.90 -3 1 36 21.70 18.30 2 -1 -36 66.29 18.10 2 -1 -36 53.69 9.20 2 -1 -36 60.29 12.90 2 -1 -36 40.20 8.00 2 1 -36 34.30 10.10 2 1 -36 48.70 8.40 2 1 -36 65.79 11.60 -2 1 36 60.79 7.70 1 -1 -36 17.30 6.00 1 -1 -36 14.20 10.80 1 -1 -36 3.00 5.70 -1 -1 36 7.70 8.80 1 1 -36 5.60 8.30 1 1 -36 9.50 9.10 -1 1 36 7.80 6.30 1 1 -36 0.10 5.30 0 -1 -36 99.49 12.60 0 1 -36 133.99 15.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 54702 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N N1 0.23425(10) 0.59011(16) 0.61161(4) 0.0158(3) Uani d . . . 1 . . N N2 0.66342(10) 0.06826(15) 0.62109(4) 0.0156(3) Uani d . . . 1 . . O O1 0.29644(9) 0.52077(14) 0.73974(3) 0.0224(2) Uani d . . . 1 . . O O2 0.45955(9) 0.64648(14) 0.72190(3) 0.0219(2) Uani d . . . 1 . . O O3 0.24022(8) 0.46042(13) 0.64681(3) 0.0163(2) Uani d . . . 1 . . O O4 0.57089(8) 0.15339(13) 0.64080(3) 0.0173(2) Uani d . . . 1 . . C C1 0.37810(12) 0.24649(19) 0.68121(5) 0.0164(3) Uani d . . . 1 . . H H1A 0.317216 0.204910 0.698041 0.020000 Uiso calc U . R 1 . . H H1B 0.367488 0.180968 0.653175 0.020000 Uiso calc U . R 1 . . C C2 0.35788(12) 0.44259(19) 0.67116(5) 0.0157(3) Uani d . . . 1 . . H H2 0.417647 0.488549 0.653887 0.019000 Uiso calc U . R 1 . . C C3 0.36560(12) 0.54016(19) 0.71467(5) 0.0169(3) Uani d . . . 1 . . C C4 0.47321(15) 0.7432(2) 0.76282(5) 0.0306(4) Uani d . . . 1 . . H H4A 0.403541 0.817108 0.763226 0.046000 Uiso calc U . R 1 . . H H4B 0.543866 0.817176 0.765454 0.046000 Uiso calc U . R 1 . . H H4C 0.481464 0.660647 0.787447 0.046000 Uiso calc U . R 1 . . C C11 0.49930(12) 0.20448(19) 0.70699(5) 0.0162(3) Uani d . . . 1 . . C C12 0.59377(12) 0.15176(19) 0.68648(4) 0.0161(3) Uani d . . . 1 . . C C13 0.70154(13) 0.1015(2) 0.71082(5) 0.0192(3) Uani d . . . 1 . . H H13 0.763403 0.061337 0.696377 0.023000 Uiso calc U . R 1 . . C C14 0.71845(13) 0.1102(2) 0.75626(5) 0.0205(3) Uani d . . . 1 . . H H14 0.792364 0.077496 0.772956 0.025000 Uiso calc U . R 1 . . C C15 0.62762(13) 0.1665(2) 0.77734(5) 0.0206(3) Uani d . . . 1 . . H H15 0.639461 0.174464 0.808435 0.025000 Uiso calc U . R 1 . . C C16 0.51902(13) 0.2114(2) 0.75271(5) 0.0190(3) Uani d . . . 1 . . H H16 0.456692 0.247709 0.767403 0.023000 Uiso calc U . R 1 . . C C21 0.15463(12) 0.73529(19) 0.62161(5) 0.0170(3) Uani d . . . 1 . . C C22 0.13829(13) 0.8601(2) 0.58200(5) 0.0209(3) Uani d . . . 1 . . H H22A 0.081912 0.953573 0.586740 0.025000 Uiso calc U . R 1 . . H H22B 0.214967 0.916510 0.580103 0.025000 Uiso calc U . R 1 . . C C23 0.09312(14) 0.7688(2) 0.53878(5) 0.0223(3) Uani d . . . 1 . . H H23A 0.013688 0.719101 0.539332 0.027000 Uiso calc U . R 1 . . H H23B 0.086916 0.854046 0.514344 0.027000 Uiso calc U . R 1 . . C C24 0.17863(13) 0.6236(2) 0.53208(5) 0.0222(3) Uani d . . . 1 . . H H24A 0.255419 0.676652 0.528800 0.027000 Uiso calc U . R 1 . . H H24B 0.147879 0.561201 0.504450 0.027000 Uiso calc U . R 1 . . C C25 0.19900(13) 0.4898(2) 0.56983(5) 0.0192(3) Uani d . . . 1 . . C C26 0.03430(13) 0.6772(2) 0.63214(5) 0.0215(3) Uani d . . . 1 . . H H26A -0.016380 0.638581 0.605132 0.032000 Uiso calc U . R 1 . . H H26B -0.003198 0.775781 0.644829 0.032000 Uiso calc U . R 1 . . H H26C 0.045681 0.580034 0.653185 0.032000 Uiso calc U . R 1 . . C C27 0.21884(14) 0.8358(2) 0.66118(5) 0.0227(3) Uani d . . . 1 . . H H27A 0.217044 0.767424 0.687902 0.034000 Uiso calc U . R 1 . . H H27B 0.179658 0.948856 0.663459 0.034000 Uiso calc U . R 1 . . H H27C 0.301054 0.855796 0.657591 0.034000 Uiso calc U . R 1 . . C C28 0.09127(14) 0.3693(2) 0.56864(5) 0.0258(4) Uani d . . . 1 . . H H28A 0.096792 0.307433 0.596691 0.039000 Uiso calc U . R 1 . . H H28B 0.089362 0.283863 0.544854 0.039000 Uiso calc U . R 1 . . H H28C 0.018898 0.439893 0.563610 0.039000 Uiso calc U . R 1 . . C C29 0.30548(15) 0.3782(2) 0.56370(5) 0.0292(4) Uani d . . . 1 . . H H29A 0.376137 0.452369 0.566754 0.044000 Uiso calc U . R 1 . . H H29B 0.291509 0.325091 0.534428 0.044000 Uiso calc U . R 1 . . H H29C 0.317181 0.285637 0.585989 0.044000 Uiso calc U . R 1 . . C C31 0.71514(12) 0.20450(19) 0.59539(5) 0.0171(3) Uani d . . . 1 . . C C32 0.80812(13) 0.1098(2) 0.57362(5) 0.0204(3) Uani d . . . 1 . . H H32A 0.841992 0.193806 0.554667 0.024000 Uiso calc U . R 1 . . H H32B 0.872950 0.069399 0.596676 0.024000 Uiso calc U . R 1 . . C C33 0.75833(14) -0.0467(2) 0.54616(5) 0.0231(3) Uani d . . . 1 . . H H33A 0.822155 -0.105673 0.533721 0.028000 Uiso calc U . R 1 . . H H33B 0.697524 -0.006906 0.521575 0.028000 Uiso calc U . R 1 . . C C34 0.70383(14) -0.1742(2) 0.57506(5) 0.0222(3) Uani d . . . 1 . . H H34A 0.767284 -0.222249 0.597566 0.027000 Uiso calc U . R 1 . . H H34B 0.668317 -0.273299 0.556772 0.027000 Uiso calc U . R 1 . . C C35 0.60874(12) -0.09134(19) 0.59814(5) 0.0177(3) Uani d . . . 1 . . C C36 0.77828(14) 0.3382(2) 0.62827(5) 0.0236(3) Uani d . . . 1 . . H H36A 0.720262 0.396907 0.643248 0.035000 Uiso calc U . R 1 . . H H36B 0.818328 0.425420 0.612657 0.035000 Uiso calc U . R 1 . . H H36C 0.836606 0.277614 0.649929 0.035000 Uiso calc U . R 1 . . C C37 0.62704(13) 0.3053(2) 0.56152(5) 0.0215(3) Uani d . . . 1 . . H H37A 0.596024 0.227119 0.537152 0.032000 Uiso calc U . R 1 . . H H37B 0.667159 0.404945 0.550366 0.032000 Uiso calc U . R 1 . . H H37C 0.561724 0.348256 0.575412 0.032000 Uiso calc U . R 1 . . C C38 0.49334(13) -0.0614(2) 0.56586(5) 0.0217(3) Uani d . . . 1 . . H H38A 0.441043 0.015103 0.579446 0.033000 Uiso calc U . R 1 . . H H38B 0.454206 -0.174257 0.558455 0.033000 Uiso calc U . R 1 . . H H38C 0.511191 -0.005989 0.539113 0.033000 Uiso calc U . R 1 . . C C39 0.58234(14) -0.2174(2) 0.63390(5) 0.0231(3) Uani d . . . 1 . . H H39A 0.653134 -0.230849 0.656219 0.035000 Uiso calc U . R 1 . . H H39B 0.559202 -0.331851 0.620810 0.035000 Uiso calc U . R 1 . . H H39C 0.517787 -0.170037 0.647538 0.035000 Uiso calc U . R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0187(6) 0.0149(6) 0.0135(6) 0.0014(5) 0.0021(5) 0.0031(5) N2 0.0144(6) 0.0170(6) 0.0169(6) 0.0007(5) 0.0070(5) -0.0020(5) O1 0.0266(6) 0.0236(6) 0.0179(5) -0.0017(5) 0.0065(4) -0.0005(4) O2 0.0215(5) 0.0211(6) 0.0218(5) -0.0031(4) 0.0000(4) -0.0037(4) O3 0.0148(5) 0.0175(5) 0.0160(5) -0.0006(4) 0.0007(4) 0.0040(4) O4 0.0165(5) 0.0220(5) 0.0142(5) 0.0040(4) 0.0047(4) -0.0008(4) C1 0.0166(7) 0.0175(8) 0.0153(7) 0.0000(6) 0.0032(6) -0.0008(6) C2 0.0120(7) 0.0184(7) 0.0163(7) -0.0002(6) 0.0012(5) 0.0011(6) C3 0.0167(7) 0.0144(7) 0.0185(7) 0.0012(6) -0.0006(6) 0.0031(6) C4 0.0330(9) 0.0292(9) 0.0268(9) -0.0041(7) -0.0033(7) -0.0118(7) C11 0.0176(7) 0.0136(7) 0.0172(7) -0.0006(6) 0.0025(6) 0.0013(6) C12 0.0191(7) 0.0152(7) 0.0141(7) -0.0008(6) 0.0035(6) -0.0007(6) C13 0.0176(7) 0.0217(8) 0.0189(7) 0.0011(6) 0.0049(6) -0.0010(6) C14 0.0182(7) 0.0228(8) 0.0198(8) 0.0018(6) 0.0011(6) 0.0008(6) C15 0.0242(8) 0.0231(8) 0.0144(7) -0.0004(6) 0.0024(6) 0.0005(6) C16 0.0191(7) 0.0204(8) 0.0184(7) 0.0017(6) 0.0056(6) 0.0001(6) C21 0.0152(7) 0.0173(7) 0.0187(7) 0.0019(6) 0.0035(6) -0.0001(6) C22 0.0208(8) 0.0190(8) 0.0235(8) 0.0025(6) 0.0054(6) 0.0043(6) C23 0.0229(8) 0.0246(8) 0.0196(7) 0.0033(6) 0.0041(6) 0.0067(6) C24 0.0223(8) 0.0286(9) 0.0157(7) 0.0017(7) 0.0029(6) 0.0012(6) C25 0.0211(8) 0.0211(8) 0.0148(7) 0.0021(6) 0.0012(6) -0.0023(6) C26 0.0191(8) 0.0256(8) 0.0208(8) 0.0028(6) 0.0063(6) 0.0017(6) C27 0.0235(8) 0.0198(8) 0.0244(8) 0.0016(6) 0.0028(6) -0.0037(6) C28 0.0310(9) 0.0206(8) 0.0233(8) -0.0030(7) -0.0031(7) -0.0009(7) C29 0.0347(9) 0.0326(9) 0.0190(8) 0.0137(8) 0.0010(7) -0.0055(7) C31 0.0173(7) 0.0163(7) 0.0183(7) -0.0018(6) 0.0049(6) 0.0000(6) C32 0.0184(7) 0.0228(8) 0.0213(8) 0.0000(6) 0.0073(6) 0.0023(6) C33 0.0247(8) 0.0231(8) 0.0238(8) 0.0023(6) 0.0107(6) -0.0039(7) C34 0.0245(8) 0.0170(8) 0.0262(8) 0.0003(6) 0.0075(6) -0.0035(6) C35 0.0178(7) 0.0168(7) 0.0186(7) -0.0015(6) 0.0036(6) -0.0008(6) C36 0.0256(8) 0.0205(8) 0.0247(8) -0.0059(6) 0.0042(6) -0.0012(6) C37 0.0238(8) 0.0197(8) 0.0217(8) 0.0017(6) 0.0057(6) 0.0032(6) C38 0.0205(8) 0.0227(8) 0.0217(8) -0.0039(6) 0.0027(6) -0.0019(6) C39 0.0252(8) 0.0190(8) 0.0256(8) -0.0024(6) 0.0054(6) 0.0032(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O3 N1 C25 . . 105.57(10) ? O3 N1 C21 . . 107.49(10) ? C25 N1 C21 . . 117.91(11) ? O4 N2 C31 . . 107.10(10) ? O4 N2 C35 . . 106.44(10) ? C31 N2 C35 . . 119.23(11) ? C3 O2 C4 . . 114.92(12) ? C2 O3 N1 . . 112.13(10) ? C12 O4 N2 . . 113.02(10) ? C11 C1 C2 . . 113.94(12) ? C11 C1 H1A . . 108.800000 ? C2 C1 H1A . . 108.800000 ? C11 C1 H1B . . 108.800000 ? C2 C1 H1B . . 108.800000 ? H1A C1 H1B . . 107.700000 ? O3 C2 C3 . . 109.08(11) ? O3 C2 C1 . . 107.14(11) ? C3 C2 C1 . . 108.15(11) ? O3 C2 H2 . . 110.800000 ? C3 C2 H2 . . 110.800000 ? C1 C2 H2 . . 110.800000 ? O1 C3 O2 . . 124.38(13) ? O1 C3 C2 . . 123.89(13) ? O2 C3 C2 . . 111.71(12) ? O2 C4 H4A . . 109.500000 ? O2 C4 H4B . . 109.500000 ? H4A C4 H4B . . 109.500000 ? O2 C4 H4C . . 109.500000 ? H4A C4 H4C . . 109.500000 ? H4B C4 H4C . . 109.500000 ? C16 C11 C12 . . 117.47(13) ? C16 C11 C1 . . 120.28(13) ? C12 C11 C1 . . 122.21(12) ? C13 C12 O4 . . 123.51(12) ? C13 C12 C11 . . 121.28(13) ? O4 C12 C11 . . 115.21(12) ? C14 C13 C12 . . 119.81(13) ? C14 C13 H13 . . 120.100000 ? C12 C13 H13 . . 120.100000 ? C15 C14 C13 . . 120.06(14) ? C15 C14 H14 . . 120.000000 ? C13 C14 H14 . . 120.000000 ? C14 C15 C16 . . 119.63(14) ? C14 C15 H15 . . 120.200000 ? C16 C15 H15 . . 120.200000 ? C15 C16 C11 . . 121.68(14) ? C15 C16 H16 . . 119.200000 ? C11 C16 H16 . . 119.200000 ? N1 C21 C27 . . 107.84(11) ? N1 C21 C26 . . 115.51(12) ? C27 C21 C26 . . 107.86(12) ? N1 C21 C22 . . 106.90(11) ? C27 C21 C22 . . 107.84(12) ? C26 C21 C22 . . 110.64(12) ? C23 C22 C21 . . 113.31(13) ? C23 C22 H22A . . 108.900000 ? C21 C22 H22A . . 108.900000 ? C23 C22 H22B . . 108.900000 ? C21 C22 H22B . . 108.900000 ? H22A C22 H22B . . 107.700000 ? C24 C23 C22 . . 108.70(12) ? C24 C23 H23A . . 110.000000 ? C22 C23 H23A . . 110.000000 ? C24 C23 H23B . . 110.000000 ? C22 C23 H23B . . 110.000000 ? H23A C23 H23B . . 108.300000 ? C23 C24 C25 . . 113.64(12) ? C23 C24 H24A . . 108.800000 ? C25 C24 H24A . . 108.800000 ? C23 C24 H24B . . 108.800000 ? C25 C24 H24B . . 108.800000 ? H24A C24 H24B . . 107.700000 ? N1 C25 C29 . . 106.53(12) ? N1 C25 C28 . . 115.29(12) ? C29 C25 C28 . . 108.78(13) ? N1 C25 C24 . . 107.48(12) ? C29 C25 C24 . . 107.43(12) ? C28 C25 C24 . . 110.98(12) ? C21 C26 H26A . . 109.500000 ? C21 C26 H26B . . 109.500000 ? H26A C26 H26B . . 109.500000 ? C21 C26 H26C . . 109.500000 ? H26A C26 H26C . . 109.500000 ? H26B C26 H26C . . 109.500000 ? C21 C27 H27A . . 109.500000 ? C21 C27 H27B . . 109.500000 ? H27A C27 H27B . . 109.500000 ? C21 C27 H27C . . 109.500000 ? H27A C27 H27C . . 109.500000 ? H27B C27 H27C . . 109.500000 ? C25 C28 H28A . . 109.500000 ? C25 C28 H28B . . 109.500000 ? H28A C28 H28B . . 109.500000 ? C25 C28 H28C . . 109.500000 ? H28A C28 H28C . . 109.500000 ? H28B C28 H28C . . 109.500000 ? C25 C29 H29A . . 109.500000 ? C25 C29 H29B . . 109.500000 ? H29A C29 H29B . . 109.500000 ? C25 C29 H29C . . 109.500000 ? H29A C29 H29C . . 109.500000 ? H29B C29 H29C . . 109.500000 ? N2 C31 C32 . . 105.88(11) ? N2 C31 C36 . . 107.24(11) ? C32 C31 C36 . . 108.48(12) ? N2 C31 C37 . . 115.93(12) ? C32 C31 C37 . . 111.34(12) ? C36 C31 C37 . . 107.71(12) ? C33 C32 C31 . . 112.97(12) ? C33 C32 H32A . . 109.000000 ? C31 C32 H32A . . 109.000000 ? C33 C32 H32B . . 109.000000 ? C31 C32 H32B . . 109.000000 ? H32A C32 H32B . . 107.800000 ? C32 C33 C34 . . 109.06(12) ? C32 C33 H33A . . 109.900000 ? C34 C33 H33A . . 109.900000 ? C32 C33 H33B . . 109.900000 ? C34 C33 H33B . . 109.900000 ? H33A C33 H33B . . 108.300000 ? C33 C34 C35 . . 113.73(12) ? C33 C34 H34A . . 108.800000 ? C35 C34 H34A . . 108.800000 ? C33 C34 H34B . . 108.800000 ? C35 C34 H34B . . 108.800000 ? H34A C34 H34B . . 107.700000 ? N2 C35 C39 . . 106.64(11) ? N2 C35 C34 . . 106.33(11) ? C39 C35 C34 . . 108.54(12) ? N2 C35 C38 . . 115.85(12) ? C39 C35 C38 . . 108.00(12) ? C34 C35 C38 . . 111.21(12) ? C31 C36 H36A . . 109.500000 ? C31 C36 H36B . . 109.500000 ? H36A C36 H36B . . 109.500000 ? C31 C36 H36C . . 109.500000 ? H36A C36 H36C . . 109.500000 ? H36B C36 H36C . . 109.500000 ? C31 C37 H37A . . 109.500000 ? C31 C37 H37B . . 109.500000 ? H37A C37 H37B . . 109.500000 ? C31 C37 H37C . . 109.500000 ? H37A C37 H37C . . 109.500000 ? H37B C37 H37C . . 109.500000 ? C35 C38 H38A . . 109.500000 ? C35 C38 H38B . . 109.500000 ? H38A C38 H38B . . 109.500000 ? C35 C38 H38C . . 109.500000 ? H38A C38 H38C . . 109.500000 ? H38B C38 H38C . . 109.500000 ? C35 C39 H39A . . 109.500000 ? C35 C39 H39B . . 109.500000 ? H39A C39 H39B . . 109.500000 ? C35 C39 H39C . . 109.500000 ? H39A C39 H39C . . 109.500000 ? H39B C39 H39C . . 109.500000 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 O3 . 1.4634(15) ? N1 C25 . 1.4978(18) ? N1 C21 . 1.4999(18) ? N2 O4 . 1.4611(14) ? N2 C31 . 1.4896(18) ? N2 C35 . 1.4933(18) ? O1 C3 . 1.2068(18) ? O2 C3 . 1.3377(18) ? O2 C4 . 1.4500(18) ? O3 C2 . 1.4389(16) ? O4 C12 . 1.3924(16) ? C1 C11 . 1.5179(19) ? C1 C2 . 1.537(2) ? C1 H1A . 0.990000 ? C1 H1B . 0.990000 ? C2 C3 . 1.526(2) ? C2 H2 . 1.000000 ? C4 H4A . 0.980000 ? C4 H4B . 0.980000 ? C4 H4C . 0.980000 ? C11 C16 . 1.395(2) ? C11 C12 . 1.402(2) ? C12 C13 . 1.390(2) ? C13 C14 . 1.387(2) ? C13 H13 . 0.950000 ? C14 C15 . 1.386(2) ? C14 H14 . 0.950000 ? C15 C16 . 1.391(2) ? C15 H15 . 0.950000 ? C16 H16 . 0.950000 ? C21 C27 . 1.526(2) ? C21 C26 . 1.536(2) ? C21 C22 . 1.537(2) ? C22 C23 . 1.519(2) ? C22 H22A . 0.990000 ? C22 H22B . 0.990000 ? C23 C24 . 1.516(2) ? C23 H23A . 0.990000 ? C23 H23B . 0.990000 ? C24 C25 . 1.538(2) ? C24 H24A . 0.990000 ? C24 H24B . 0.990000 ? C25 C29 . 1.526(2) ? C25 C28 . 1.536(2) ? C26 H26A . 0.980000 ? C26 H26B . 0.980000 ? C26 H26C . 0.980000 ? C27 H27A . 0.980000 ? C27 H27B . 0.980000 ? C27 H27C . 0.980000 ? C28 H28A . 0.980000 ? C28 H28B . 0.980000 ? C28 H28C . 0.980000 ? C29 H29A . 0.980000 ? C29 H29B . 0.980000 ? C29 H29C . 0.980000 ? C31 C32 . 1.533(2) ? C31 C36 . 1.534(2) ? C31 C37 . 1.536(2) ? C32 C33 . 1.520(2) ? C32 H32A . 0.990000 ? C32 H32B . 0.990000 ? C33 C34 . 1.523(2) ? C33 H33A . 0.990000 ? C33 H33B . 0.990000 ? C34 C35 . 1.535(2) ? C34 H34A . 0.990000 ? C34 H34B . 0.990000 ? C35 C39 . 1.532(2) ? C35 C38 . 1.537(2) ? C36 H36A . 0.980000 ? C36 H36B . 0.980000 ? C36 H36C . 0.980000 ? C37 H37A . 0.980000 ? C37 H37B . 0.980000 ? C37 H37C . 0.980000 ? C38 H38A . 0.980000 ? C38 H38B . 0.980000 ? C38 H38C . 0.980000 ? C39 H39A . 0.980000 ? C39 H39B . 0.980000 ? C39 H39C . 0.980000 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C25 N1 O3 C2 . . . . 116.43(11) ? C21 N1 O3 C2 . . . . -116.89(11) ? C31 N2 O4 C12 . . . . -117.57(12) ? C35 N2 O4 C12 . . . . 113.87(12) ? N1 O3 C2 C3 . . . . 102.61(12) ? N1 O3 C2 C1 . . . . -140.54(11) ? C11 C1 C2 O3 . . . . 179.97(11) ? C11 C1 C2 C3 . . . . -62.57(15) ? C4 O2 C3 O1 . . . . -1.0(2) ? C4 O2 C3 C2 . . . . -179.68(12) ? O3 C2 C3 O1 . . . . 50.88(18) ? C1 C2 C3 O1 . . . . -65.32(17) ? O3 C2 C3 O2 . . . . -130.43(12) ? C1 C2 C3 O2 . . . . 113.36(13) ? C2 C1 C11 C16 . . . . 86.87(17) ? C2 C1 C11 C12 . . . . -95.45(16) ? N2 O4 C12 C13 . . . . 10.17(19) ? N2 O4 C12 C11 . . . . -169.61(11) ? C16 C11 C12 C13 . . . . 2.5(2) ? C1 C11 C12 C13 . . . . -175.22(14) ? C16 C11 C12 O4 . . . . -177.68(12) ? C1 C11 C12 O4 . . . . 4.6(2) ? O4 C12 C13 C14 . . . . 177.50(13) ? C11 C12 C13 C14 . . . . -2.7(2) ? C12 C13 C14 C15 . . . . 0.9(2) ? C13 C14 C15 C16 . . . . 1.1(2) ? C14 C15 C16 C11 . . . . -1.2(2) ? C12 C11 C16 C15 . . . . -0.5(2) ? C1 C11 C16 C15 . . . . 177.25(14) ? O3 N1 C21 C27 . . . . 70.35(13) ? C25 N1 C21 C27 . . . . -170.61(12) ? O3 N1 C21 C26 . . . . -50.34(14) ? C25 N1 C21 C26 . . . . 68.69(16) ? O3 N1 C21 C22 . . . . -173.92(10) ? C25 N1 C21 C22 . . . . -54.88(15) ? N1 C21 C22 C23 . . . . 55.04(15) ? C27 C21 C22 C23 . . . . 170.77(12) ? C26 C21 C22 C23 . . . . -71.49(16) ? C21 C22 C23 C24 . . . . -57.61(16) ? C22 C23 C24 C25 . . . . 56.54(17) ? O3 N1 C25 C29 . . . . -71.03(14) ? C21 N1 C25 C29 . . . . 168.93(12) ? O3 N1 C25 C28 . . . . 49.74(15) ? C21 N1 C25 C28 . . . . -70.30(16) ? O3 N1 C25 C24 . . . . 174.08(10) ? C21 N1 C25 C24 . . . . 54.03(15) ? C23 C24 C25 N1 . . . . -53.23(16) ? C23 C24 C25 C29 . . . . -167.52(13) ? C23 C24 C25 C28 . . . . 73.68(16) ? O4 N2 C31 C32 . . . . -177.73(10) ? C35 N2 C31 C32 . . . . -56.97(15) ? O4 N2 C31 C36 . . . . 66.59(13) ? C35 N2 C31 C36 . . . . -172.65(12) ? O4 N2 C31 C37 . . . . -53.74(14) ? C35 N2 C31 C37 . . . . 67.01(16) ? N2 C31 C32 C33 . . . . 55.42(15) ? C36 C31 C32 C33 . . . . 170.25(12) ? C37 C31 C32 C33 . . . . -71.39(16) ? C31 C32 C33 C34 . . . . -57.49(17) ? C32 C33 C34 C35 . . . . 56.01(17) ? O4 N2 C35 C39 . . . . -67.78(13) ? C31 N2 C35 C39 . . . . 171.14(12) ? O4 N2 C35 C34 . . . . 176.55(10) ? C31 N2 C35 C34 . . . . 55.46(15) ? O4 N2 C35 C38 . . . . 52.43(14) ? C31 N2 C35 C38 . . . . -68.65(16) ? C33 C34 C35 N2 . . . . -52.42(16) ? C33 C34 C35 C39 . . . . -166.80(13) ? C33 C34 C35 C38 . . . . 74.53(16) ?