#------------------------------------------------------------------------------ #$Date: 2020-04-28 23:24:00 +0300 (Tue, 28 Apr 2020) $ #$Revision: 251238 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557937.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_1557937 loop_ _publ_author_name 'Zhai, Yi-Jie' 'Huo, Guang-Ming' 'Zhang, Qiang' 'Li, Ding' 'Wang, Da-Cheng' 'Qi, Jian-Zhao' 'Han, Wen-Bo' 'Gao, Jin-Ming' _publ_section_title ; Phaeosphaones: Tyrosinase Inhibitory Thiodiketopiperazines from an Endophytic Phaeosphaeria fuckelii ; _journal_name_full 'Journal of Natural Products' _journal_paper_doi 10.1021/acs.jnatprod.0c00046 _journal_year 2020 _chemical_absolute_configuration syn _chemical_formula_moiety 'C20 H27 N3 O3 S2' _chemical_formula_sum 'C20 H27 N3 O3 S2' _chemical_formula_weight 421.56 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2019-04-17 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.8333(3) _cell_length_b 10.2552(3) _cell_length_c 20.8770(7) _cell_measurement_reflns_used 9731 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 74.789 _cell_measurement_theta_min 4.236 _cell_volume 2105.29(11) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 149.99 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0647 _diffrn_reflns_av_unetI/netI 0.0431 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 24561 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.841 _diffrn_reflns_theta_min 4.235 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.505 _exptl_absorpt_correction_T_max 0.7538 _exptl_absorpt_correction_T_min 0.5385 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1420 before and 0.0927 after correction. The Ratio of minimum to maximum transmission is 0.7144. The \l/2 correction factor is Not present.' _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.330 _exptl_crystal_description block _exptl_crystal_F_000 896 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.381 _refine_diff_density_min -0.216 _refine_diff_density_rms 0.051 _refine_ls_abs_structure_details ; Flack x determined using 1642 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.057(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 259 _refine_ls_number_reflns 4310 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.0394 _refine_ls_R_factor_gt 0.0359 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.6822P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0879 _refine_ls_wR_factor_ref 0.0898 _reflns_Friedel_coverage 0.750 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 4015 _reflns_number_total 4310 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file np0c00046_si_003.cif _cod_data_source_block cu_0416_10_0m _cod_database_code 1557937 _shelxl_version_number 2013-4 _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_estimated_absorpt_t_max 0.885 _shelx_estimated_absorpt_t_min 0.705 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C1(H1A), C6(H6) 2.b Aromatic/amide H refined with riding coordinates: N1(H1), N5(H5), C5(H5A), C8(H8), C9(H9), C13(H13), C20(H20) 2.c Idealised Me refined as rotating group: C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B, H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C) ; _shelx_res_file ; TITL cu_0416_10_0m in P212121 #19 REM reset to P212121 #19 CELL 1.54178 9.8333 10.2552 20.877 90 90 90 ZERR 4 0.0003 0.0003 0.0007 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H N O S UNIT 80 108 12 12 8 L.S. 4 PLAN 20 SIZE 0.05 0.1 0.15 TEMP -123.16 BOND fmap 2 ACTA REM REM REM WGHT 0.042000 0.682200 FVAR 0.23261 S1 5 0.220214 -0.006362 0.092140 11.00000 0.01947 0.03364 = 0.02408 -0.00097 -0.00192 0.00242 S2 5 0.851551 0.184270 0.075813 11.00000 0.02819 0.03034 = 0.02838 0.00379 0.00325 -0.00902 O1 4 0.564243 0.060116 0.238492 11.00000 0.02688 0.03650 = 0.01625 -0.00749 -0.00016 -0.00038 O2 4 0.473674 -0.079364 -0.001425 11.00000 0.02859 0.02603 = 0.01442 -0.00192 -0.00096 -0.00625 O3 4 0.575399 0.244404 0.137323 11.00000 0.02468 0.01594 = 0.03437 -0.00499 -0.00293 0.00000 N1 3 0.558325 0.066627 0.067142 11.00000 0.02501 0.01952 = 0.01439 0.00325 -0.00234 -0.00393 AFIX 43 H1 2 0.587438 0.112710 0.034335 11.00000 -1.20000 AFIX 0 N2 3 0.426468 -0.047958 0.169905 11.00000 0.02014 0.02660 = 0.01428 0.00025 0.00057 -0.00040 N5 3 0.874756 -0.237405 0.095409 11.00000 0.02377 0.02540 = 0.02408 -0.00893 0.00174 0.00196 AFIX 43 H5 2 0.896259 -0.299369 0.068065 11.00000 -1.20000 AFIX 0 C1 1 0.381155 -0.240777 0.098463 11.00000 0.02785 0.02214 = 0.02081 -0.00020 0.00231 -0.00559 AFIX 13 H1A 2 0.374243 -0.257840 0.051415 11.00000 -1.20000 AFIX 0 C2 1 0.839325 -0.126845 0.186862 11.00000 0.01555 0.01897 = 0.02233 -0.00087 0.00150 -0.00167 C3 1 0.478752 -0.035747 0.053456 11.00000 0.01695 0.02045 = 0.01711 0.00171 -0.00252 0.00150 C4 1 0.884082 -0.246740 0.160677 11.00000 0.01624 0.01905 = 0.02693 -0.00286 0.00171 -0.00231 C5 1 0.883805 -0.213426 0.291618 11.00000 0.02385 0.03515 = 0.02329 0.00294 0.00070 -0.00074 AFIX 43 H5A 2 0.884232 -0.203741 0.336873 11.00000 -1.20000 AFIX 0 C6 1 0.757424 0.094747 0.137086 11.00000 0.01963 0.01901 = 0.01794 -0.00029 -0.00096 -0.00398 AFIX 13 H6 2 0.783669 0.130401 0.179921 11.00000 -1.20000 AFIX 0 C7 1 0.803257 -0.044880 0.133807 11.00000 0.01509 0.02068 = 0.02192 -0.00283 0.00250 -0.00058 C8 1 0.839142 -0.111118 0.253815 11.00000 0.02043 0.02359 = 0.02339 -0.00334 0.00117 0.00024 AFIX 43 H8 2 0.808996 -0.031935 0.272687 11.00000 -1.20000 AFIX 0 C9 1 0.928486 -0.331193 0.264528 11.00000 0.02196 0.02596 = 0.03786 0.00971 -0.00079 0.00231 AFIX 43 H9 2 0.958932 -0.399437 0.291754 11.00000 -1.20000 AFIX 0 C10 1 0.386085 -0.090847 0.106112 11.00000 0.01677 0.02229 = 0.01554 -0.00003 -0.00099 -0.00140 C11 1 0.529479 0.035057 0.183566 11.00000 0.01967 0.02180 = 0.01680 -0.00316 -0.00025 0.00496 C12 1 0.601360 0.109463 0.129457 11.00000 0.02235 0.01669 = 0.01843 -0.00298 -0.00089 0.00163 C13 1 0.928946 -0.349558 0.198965 11.00000 0.01947 0.01940 = 0.04011 -0.00116 0.00159 0.00034 AFIX 43 H13 2 0.958755 -0.429368 0.180619 11.00000 -1.20000 AFIX 0 C14 1 0.260737 -0.312787 0.129514 11.00000 0.03254 0.02896 = 0.03137 0.00354 -0.00070 -0.01115 AFIX 137 H14A 2 0.277361 -0.322443 0.175554 11.00000 -1.50000 H14B 2 0.251032 -0.399168 0.109966 11.00000 -1.50000 H14C 2 0.177126 -0.262612 0.122797 11.00000 -1.50000 AFIX 0 C15 1 0.348374 -0.096046 0.225269 11.00000 0.02904 0.03898 = 0.01531 0.00139 0.00196 -0.00465 AFIX 137 H15A 2 0.255095 -0.115778 0.211881 11.00000 -1.50000 H15B 2 0.346800 -0.029079 0.258749 11.00000 -1.50000 H15C 2 0.391260 -0.175280 0.242020 11.00000 -1.50000 AFIX 0 C16 1 0.517067 -0.299373 0.119896 11.00000 0.02915 0.02186 = 0.03343 0.00199 0.00585 0.00081 AFIX 137 H16A 2 0.591786 -0.254205 0.098155 11.00000 -1.50000 H16B 2 0.519410 -0.392252 0.108906 11.00000 -1.50000 H16C 2 0.526939 -0.289143 0.166336 11.00000 -1.50000 AFIX 0 C17 1 0.435856 0.281259 0.139433 11.00000 0.02933 0.02448 = 0.06106 -0.00941 -0.00577 0.00832 AFIX 137 H17A 2 0.391565 0.256639 0.099158 11.00000 -1.50000 H17B 2 0.428950 0.375811 0.145408 11.00000 -1.50000 H17C 2 0.391016 0.236691 0.175184 11.00000 -1.50000 AFIX 0 C18 1 0.157073 -0.077787 0.019272 11.00000 0.02292 0.04724 = 0.02390 -0.00111 -0.00550 -0.00444 AFIX 137 H18A 2 0.226057 -0.069811 -0.014379 11.00000 -1.50000 H18B 2 0.074098 -0.032311 0.005964 11.00000 -1.50000 H18C 2 0.136666 -0.170147 0.026537 11.00000 -1.50000 AFIX 0 C19 1 0.837993 0.351705 0.101972 11.00000 0.03599 0.02576 = 0.06772 0.01458 0.00124 -0.00611 AFIX 137 H19A 2 0.905970 0.404752 0.079626 11.00000 -1.50000 H19B 2 0.853858 0.356435 0.148257 11.00000 -1.50000 H19C 2 0.746798 0.384745 0.092223 11.00000 -1.50000 AFIX 0 C20 1 0.826507 -0.115977 0.079348 11.00000 0.02006 0.02487 = 0.02069 -0.00222 -0.00034 -0.00014 AFIX 43 H20 2 0.811536 -0.085882 0.036894 11.00000 -1.20000 AFIX 0 HKLF 4 REM cu_0416_10_0m in P212121 #19 REM R1 = 0.0359 for 4015 Fo > 4sig(Fo) and 0.0394 for all 4310 data REM 259 parameters refined using 0 restraints END WGHT 0.0420 0.6822 REM Highest difference peak 0.381, deepest hole -0.216, 1-sigma level 0.051 Q1 1 0.3018 -0.0521 0.0955 11.00000 0.05 0.38 Q2 1 0.6830 0.1150 0.1326 11.00000 0.05 0.31 Q3 1 0.3012 0.0442 0.0906 11.00000 0.05 0.31 Q4 1 0.9514 0.1533 0.0733 11.00000 0.05 0.28 Q5 1 0.9442 0.2001 0.0800 11.00000 0.05 0.27 Q6 1 0.6076 -0.2642 0.1132 11.00000 0.05 0.25 Q7 1 0.7777 0.2315 0.0721 11.00000 0.05 0.25 Q8 1 0.8177 0.1788 0.0252 11.00000 0.05 0.24 Q9 1 0.7620 0.1659 0.0718 11.00000 0.05 0.24 Q10 1 0.6259 0.0681 0.0370 11.00000 0.05 0.23 Q11 1 0.6473 0.2870 0.1403 11.00000 0.05 0.22 Q12 1 0.2091 -0.0841 0.0608 11.00000 0.05 0.21 Q13 1 0.1271 -0.0356 0.0995 11.00000 0.05 0.21 Q14 1 0.0593 -0.0207 0.0224 11.00000 0.05 0.21 Q15 1 0.1610 -0.0163 0.0489 11.00000 0.05 0.20 Q16 1 0.3724 0.0004 0.1755 11.00000 0.05 0.19 Q17 1 0.3669 0.2328 0.1336 11.00000 0.05 0.18 Q18 1 0.3970 -0.1398 0.0009 11.00000 0.05 0.18 Q19 1 0.5521 -0.0975 -0.0132 11.00000 0.05 0.18 Q20 1 0.3900 -0.0401 -0.0006 11.00000 0.05 0.18 ; _shelx_res_checksum 43719 _shelx_hkl_file ; -1 0 0 -0.10 0.12 1 0 0 -0.03 0.12 -2 0 0 34.77 2.22 2 0 0 33.36 2.21 -3 0 0 0.10 0.33 3 0 0 0.16 0.31 4 0 0 306.19 19.01 5 0 0 -0.54 0.62 5 0 0 0.55 0.57 -6 0 0 14.50 2.24 -6 0 0 12.49 2.26 -6 0 0 12.93 1.72 6 0 0 12.80 1.38 -6 0 0 14.52 2.32 6 0 0 14.32 2.08 7 0 0 -0.89 0.59 -7 0 0 -0.80 1.55 -7 0 0 1.43 1.59 -7 0 0 -0.14 1.29 8 0 0 0.53 0.57 -8 0 0 -0.03 1.30 -8 0 0 -0.50 1.62 -8 0 0 -0.10 1.60 9 0 0 0.78 0.62 -9 0 0 -0.96 1.59 -9 0 0 -1.01 1.66 10 0 0 44.93 2.89 -10 0 0 37.21 3.88 -10 0 0 40.90 4.20 -11 0 0 1.84 1.21 -11 0 0 0.49 1.20 11 0 0 0.68 0.43 11 0 0 -0.67 1.19 -12 0 0 1.25 1.21 0 1 0 0.14 0.11 0 1 0 0.06 0.08 1 1 0 0.36 0.21 -1 -1 0 0.01 0.20 1 -1 0 0.17 0.10 -1 1 0 0.34 0.12 -1 1 0 0.35 0.07 2 1 0 863.94 54.70 2 -1 0 869.00 54.63 -2 -1 0 932.10 54.71 3 -1 0 2.69 0.36 3 1 0 1.65 0.45 3 -1 0 1.80 0.32 -3 1 0 1.53 0.32 4 -1 0 253.77 15.52 4 -1 0 251.04 15.48 4 1 0 245.15 15.59 5 1 0 28.12 2.31 5 -1 0 31.15 2.20 -6 -1 0 5.16 1.01 6 -1 0 1.97 1.13 6 -1 0 5.40 1.26 -6 1 0 3.75 2.13 -6 -1 0 5.21 1.70 -6 -1 0 2.87 1.93 6 1 0 3.65 1.44 6 1 0 4.61 0.90 -6 1 0 2.21 1.41 -6 -1 0 3.76 1.54 6 -1 0 4.14 0.76 -6 1 0 3.00 1.76 -7 1 0 3.99 2.18 -7 -1 0 5.79 0.98 -7 -1 0 4.81 1.97 -7 -1 0 7.82 1.72 -7 1 0 5.37 2.00 7 1 0 5.44 0.86 -7 -1 0 4.78 1.65 7 -1 0 5.73 0.98 8 -1 0 51.89 3.82 -8 -1 0 48.02 4.65 -8 1 0 43.64 4.61 -8 1 0 55.89 4.20 8 -1 0 50.34 3.49 -8 -1 0 59.88 4.62 -8 1 0 55.78 4.90 8 1 0 49.90 3.51 -9 1 0 1.53 1.25 9 -1 0 0.98 0.56 9 1 0 0.21 0.65 -9 -1 0 1.02 1.70 -9 -1 0 0.85 1.54 -9 1 0 -0.35 1.81 -9 1 0 0.94 1.63 10 1 0 0.31 0.86 -10 1 0 -0.34 1.39 -10 -1 0 -0.90 1.49 10 1 0 -0.33 0.59 -10 1 0 -0.50 1.59 -10 -1 0 -0.75 1.46 10 -1 0 -0.12 0.48 11 -1 0 19.69 1.37 11 1 0 19.91 1.50 11 -1 0 15.23 2.34 -11 -1 0 16.79 2.51 -11 1 0 15.89 2.28 -11 1 0 14.86 2.80 -12 -1 0 7.05 1.28 -12 1 0 8.49 1.76 12 1 0 9.79 1.70 0 2 0 2.92 0.41 0 2 0 2.83 0.32 1 -2 0 1.51 0.23 1 2 0 1.59 0.39 -1 2 0 1.54 0.23 -1 2 0 1.84 0.24 -2 2 0 41.34 2.50 2 2 0 38.94 2.62 2 -2 0 38.08 2.49 3 2 0 151.04 9.25 3 -2 0 142.70 9.10 4 -2 0 696.55 43.44 4 -2 0 701.76 43.43 4 2 0 717.11 43.61 5 -2 0 39.50 2.66 5 2 0 39.00 3.01 -6 2 0 0.95 1.32 6 -2 0 -0.08 0.54 -6 2 0 -0.72 1.52 6 2 0 0.71 0.86 -6 -2 0 1.12 1.24 -6 -2 0 -0.28 0.79 6 -2 0 2.02 1.22 -6 -2 0 -0.95 2.05 -6 2 0 5.20 2.81 -6 -2 0 1.84 1.59 7 2 0 1.71 0.84 -7 2 0 1.99 1.31 -7 2 0 1.35 2.30 -7 2 0 1.15 1.72 7 -2 0 2.08 0.66 -7 -2 0 0.58 1.34 -7 -2 0 0.47 1.81 8 -2 0 37.35 2.88 -8 -2 0 43.05 3.86 -8 -2 0 41.94 3.02 -8 -2 0 33.78 4.21 -8 2 0 39.56 3.56 -8 2 0 36.40 4.42 8 2 0 40.62 2.82 8 -2 0 40.86 2.73 -8 2 0 32.65 4.04 -9 2 0 2.35 2.35 9 2 0 3.38 0.78 9 -2 0 2.95 0.65 -9 -2 0 1.58 1.99 -9 -2 0 3.13 1.68 -9 2 0 3.67 1.35 -9 2 0 1.02 1.72 10 2 0 4.23 0.79 -10 2 0 2.92 1.51 10 -2 0 0.64 1.88 -10 2 0 4.25 2.16 -10 -2 0 2.37 1.42 -10 2 0 3.11 1.13 10 -2 0 4.52 0.76 11 -2 0 8.40 0.84 -11 2 0 8.91 2.03 -11 2 0 7.69 1.76 -11 -2 0 10.98 1.97 12 2 0 4.20 1.31 -12 -2 0 3.71 1.04 0 3 0 0.22 0.26 0 3 0 0.00 0.22 -1 3 0 570.03 34.33 1 -3 0 576.84 34.34 1 3 0 562.40 34.42 -1 3 0 521.72 34.34 2 3 0 227.70 14.02 2 -3 0 217.37 13.89 -2 3 0 229.09 13.88 3 3 0 95.03 5.80 3 -3 0 83.33 5.56 4 3 0 45.89 3.35 4 -3 0 47.87 3.05 -5 -3 0 25.91 2.77 -5 -3 0 28.24 2.69 5 -3 0 26.65 2.03 5 3 0 30.85 2.82 -5 3 0 24.46 3.84 -5 3 0 26.85 4.26 -5 -3 0 28.31 2.30 -5 -3 0 33.86 2.96 -6 -3 0 126.17 8.12 -6 3 0 102.69 8.68 6 -3 0 128.59 7.81 -6 -3 0 131.01 8.24 -6 -3 0 123.84 8.30 -6 -3 0 129.34 7.99 -6 -3 0 129.79 8.15 6 3 0 113.06 7.90 -6 3 0 124.14 8.39 7 3 0 11.39 1.62 -7 -3 0 12.59 2.19 -7 3 0 14.41 2.44 7 -3 0 13.15 1.24 -7 -3 0 12.84 1.63 -7 -3 0 12.50 2.44 -7 3 0 12.89 2.83 7 -3 0 10.60 1.36 -8 3 0 82.35 7.07 8 -3 0 74.71 4.77 -8 3 0 66.06 5.92 8 3 0 66.77 4.84 -8 -3 0 75.11 5.02 -8 3 0 77.85 5.48 -8 -3 0 71.41 5.46 -8 -3 0 75.10 5.64 8 -3 0 70.92 4.84 -9 3 0 15.19 3.41 9 -3 0 22.09 1.94 -9 3 0 19.14 3.15 9 3 0 22.87 1.99 9 -3 0 22.96 1.71 -9 -3 0 22.92 2.94 -9 3 0 22.26 2.68 -10 3 0 18.70 2.05 -10 -3 0 17.36 2.50 -10 3 0 15.38 2.58 -10 3 0 27.60 4.75 10 -3 0 18.63 1.44 -11 -3 0 1.83 0.99 11 3 0 3.37 1.03 -11 3 0 0.00 0.97 0 4 0 30.08 2.05 0 4 0 30.14 2.01 -1 4 0 45.74 2.92 1 4 0 48.22 3.08 1 4 0 47.27 2.97 -1 4 0 42.04 2.94 2 4 0 23.75 1.89 -2 4 0 24.05 1.60 2 -4 0 23.22 1.59 3 4 0 117.92 7.72 3 -4 0 121.02 7.47 -4 -4 0 19.91 2.25 -4 -4 0 16.98 1.68 4 -4 0 14.46 1.43 4 -4 0 19.70 1.47 4 4 0 15.99 2.11 -4 -4 0 18.58 2.05 4 -4 0 16.67 1.62 5 -4 0 2.01 0.57 -5 -4 0 4.09 1.36 5 -4 0 2.41 0.62 -5 -4 0 2.02 0.79 -5 -4 0 1.92 1.14 -5 -4 0 2.41 1.08 -5 4 0 2.24 2.23 -5 4 0 0.43 2.00 -5 -4 0 3.39 1.16 -6 -4 0 74.56 5.18 6 -4 0 71.03 4.81 -6 -4 0 76.37 5.23 -6 4 0 71.35 5.53 -6 4 0 65.56 5.92 -6 -4 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1.16 0 2 -23 8.09 1.50 0 2 -23 10.12 1.95 0 -2 -23 9.44 1.79 1 2 -23 3.96 0.90 1 2 -23 4.94 1.63 -1 -2 -23 2.88 1.95 -1 -2 -23 6.01 1.28 -1 2 -23 3.29 1.42 -1 2 -23 5.28 0.98 1 -2 -23 6.55 1.28 2 2 -23 4.37 1.50 -2 -2 -23 4.37 1.20 -2 -2 -23 4.69 1.02 2 2 -23 2.80 0.83 -2 2 -23 4.17 1.34 2 -2 -23 8.19 3.42 2 -2 -23 4.92 1.13 3 2 -23 28.31 2.86 -3 -2 -23 32.18 2.61 3 2 -23 25.23 2.48 -3 2 -23 26.82 2.93 3 -2 -23 33.03 2.49 -4 -2 -23 17.16 1.85 4 -2 -23 17.63 1.71 -4 2 -23 15.48 2.29 5 2 -23 2.43 1.03 -5 -2 -23 2.58 0.89 -5 2 -23 2.26 1.16 5 -2 -23 2.98 0.88 0 3 -23 10.49 1.51 0 -3 -23 11.77 1.66 0 3 -23 11.28 2.40 -1 -3 -23 4.46 1.01 1 3 -23 5.43 1.58 1 3 -23 4.37 0.88 -1 3 -23 4.64 1.54 1 -3 -23 4.49 0.96 -1 3 -23 3.36 0.91 -2 -3 -23 15.32 1.79 -2 -3 -23 15.35 1.67 2 3 -23 15.19 2.40 -2 3 -23 13.64 2.51 2 -3 -23 10.74 1.57 3 3 -23 5.14 1.00 -3 3 -23 5.83 1.30 4 3 -23 1.64 1.32 -4 -3 -23 2.86 0.90 -4 3 -23 1.65 1.42 4 -3 -23 0.29 0.70 5 3 -23 3.09 1.03 -5 -3 -23 4.86 0.85 5 -3 -23 2.72 0.69 -5 3 -23 3.86 1.33 0 4 -23 10.67 2.49 0 4 -23 15.14 1.49 0 -4 -23 11.42 1.47 1 4 -23 1.20 0.76 -1 -4 -23 3.07 0.61 2 4 -23 1.87 0.67 -2 4 -23 2.04 0.86 3 4 -23 9.77 1.50 3 4 -23 13.25 2.10 -3 -4 -23 11.10 1.36 -3 4 -23 12.12 1.66 -3 4 -23 11.20 1.91 3 -4 -23 10.70 1.25 -4 -4 -23 5.57 0.86 4 4 -23 5.71 1.27 4 -4 -23 3.76 0.70 -4 4 -23 3.82 1.35 0 5 -23 7.05 1.34 0 -5 -23 6.05 0.96 0 -5 -23 5.68 1.06 -1 -5 -23 4.42 0.79 1 5 -23 6.67 1.86 1 5 -23 4.73 0.90 -1 -5 -23 6.43 1.02 1 -5 -23 4.22 0.78 1 -5 -23 5.41 0.88 -1 5 -23 6.49 1.71 -1 5 -23 4.87 1.00 -2 -5 -23 17.37 1.74 2 5 -23 20.68 2.71 2 5 -23 23.47 1.86 -2 -5 -23 19.82 1.74 2 -5 -23 25.32 1.76 -2 5 -23 21.11 1.88 2 -5 -23 21.74 1.73 -2 5 -23 20.56 2.77 3 5 -23 2.29 1.66 -3 -5 -23 3.83 0.89 3 -5 -23 1.79 0.52 3 -5 -23 2.47 0.59 -3 5 -23 2.84 0.91 -3 5 -23 4.12 1.42 0 -6 -23 6.35 0.92 0 6 -23 8.64 1.34 1 6 -23 1.96 0.70 -1 -6 -23 1.42 0.54 1 -6 -23 1.33 0.48 -1 6 -23 1.92 0.78 0 0 -24 1.89 1.50 0 0 -24 3.03 1.25 1 0 -24 31.54 2.93 -1 0 -24 33.61 3.36 1 0 -24 25.95 3.15 -1 0 -24 29.66 2.99 2 0 -24 3.95 2.35 -2 0 -24 2.15 2.18 3 0 -24 0.83 1.55 -3 0 -24 1.39 1.50 -3 0 -24 -1.55 1.61 3 0 -24 0.31 1.44 4 0 -24 1.97 1.36 4 0 -24 1.92 1.89 -4 0 -24 2.35 1.66 -4 0 -24 0.92 1.48 0 1 -24 21.04 2.54 0 -1 -24 21.59 2.83 1 1 -24 4.74 1.27 -1 1 -24 4.06 1.28 1 -1 -24 2.89 1.10 -1 1 -24 6.44 2.67 -2 -1 -24 17.13 2.23 2 1 -24 11.85 1.76 -2 -1 -24 14.23 2.41 -2 1 -24 23.60 3.96 2 -1 -24 15.60 2.10 -3 -1 -24 2.84 1.65 3 1 -24 4.96 1.28 -3 -1 -24 4.07 1.93 3 -1 -24 4.03 1.71 -3 1 -24 6.45 3.51 -3 1 -24 4.01 1.26 3 -1 -24 4.37 1.19 4 1 -24 13.73 1.96 -4 -1 -24 14.40 1.99 4 -1 -24 9.31 1.57 -4 1 -24 12.17 2.00 0 2 -24 1.72 1.11 1 2 -24 4.92 1.33 -1 2 -24 3.63 1.31 -2 -2 -24 12.07 1.66 2 -2 -24 10.75 1.64 -3 -2 -24 0.67 1.08 3 2 -24 2.64 1.06 -3 2 -24 4.93 1.25 3 -2 -24 6.66 1.53 4 2 -24 3.25 1.05 -4 -2 -24 3.08 0.93 -4 2 -24 1.67 1.12 4 -2 -24 4.38 0.85 0 -3 -24 31.75 2.65 0 3 -24 36.87 3.13 -1 -3 -24 21.04 1.88 -1 -3 -24 16.62 1.75 1 3 -24 24.59 2.44 1 3 -24 19.28 1.93 1 -3 -24 19.96 1.84 -1 3 -24 19.35 2.01 -1 3 -24 14.12 2.65 -2 -3 -24 15.29 1.79 2 3 -24 12.82 1.74 -2 -3 -24 15.00 1.59 2 3 -24 10.79 2.06 2 -3 -24 15.61 1.52 -2 3 -24 15.59 2.28 3 3 -24 3.07 0.96 -3 -3 -24 2.52 0.76 3 -3 -24 2.50 0.70 -3 3 -24 2.90 1.37 0 -4 -24 0.75 0.57 0 -4 -24 1.68 0.79 0 4 -24 0.44 0.73 0 4 -24 1.99 2.14 1 4 -24 19.54 1.74 -1 -4 -24 19.84 1.65 1 4 -24 20.84 2.60 -1 4 -24 14.86 1.80 -1 4 -24 19.16 2.98 2 4 -24 9.66 1.41 -2 -4 -24 12.18 1.39 2 4 -24 10.66 2.11 2 -4 -24 11.70 1.20 -2 4 -24 10.43 2.40 -2 4 -24 9.89 1.65 3 4 -24 15.48 2.05 -3 4 -24 16.01 2.10 3 -4 -24 14.04 1.26 0 -5 -24 -0.59 0.45 0 5 -24 0.44 1.49 0 -5 -24 -0.10 0.49 0 5 -24 0.06 0.74 0 0 -25 2.22 1.60 0 0 -25 0.41 1.55 -1 0 -25 -1.41 1.57 1 0 -25 3.01 1.77 -1 0 -25 0.17 1.23 1 0 -25 -0.96 1.25 -2 0 -25 0.02 1.32 -2 0 -25 1.73 1.63 2 0 -25 -0.09 1.62 2 0 -25 0.12 1.28 3 0 -25 2.72 1.91 0 -1 -25 4.48 1.97 0 -1 -25 3.22 1.27 -1 -1 -25 2.45 1.21 1 1 -25 0.10 1.46 1 -1 -25 1.78 2.89 1 -1 -25 -0.03 1.09 -1 1 -25 2.65 1.57 -2 -1 -25 4.66 1.21 2 1 -25 4.93 1.22 -2 1 -25 2.89 1.16 2 -1 -25 4.18 1.17 -3 -1 -25 1.50 1.14 3 1 -25 0.99 1.12 -3 1 -25 1.16 1.19 3 -1 -25 -0.03 1.06 0 2 -25 2.54 1.55 0 -2 -25 1.39 0.92 -1 -2 -25 0.47 0.86 1 2 -25 0.77 1.13 1 -2 -25 1.81 0.91 -1 2 -25 1.17 1.88 2 2 -25 3.03 1.22 -2 -2 -25 3.09 0.90 2 -2 -25 1.62 0.80 -2 2 -25 1.64 1.14 3 2 -25 8.56 1.62 -3 -2 -25 9.06 1.47 -3 2 -25 7.91 1.62 3 -2 -25 7.85 1.34 0 3 -25 -0.53 1.04 0 -3 -25 -0.07 0.58 0 -3 -25 -0.27 0.67 1 3 -25 0.87 1.12 -1 -3 -25 1.80 0.75 -1 3 -25 1.68 1.08 1 -3 -25 1.79 0.71 2 3 -25 1.83 1.07 -2 -3 -25 2.76 0.77 2 -3 -25 1.05 0.66 -2 3 -25 2.02 1.34 0 1 -26 0.90 1.57 0 -1 -26 -0.74 1.88 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 28405 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.22021(7) -0.00636(8) 0.09214(4) 0.02573(18) Uani 1 1 d . . . . . S2 S 0.85155(8) 0.18427(8) 0.07581(4) 0.02897(19) Uani 1 1 d . . . . . O1 O 0.5642(2) 0.0601(2) 0.23849(10) 0.0265(5) Uani 1 1 d . . . . . O2 O 0.4737(2) -0.0794(2) -0.00143(10) 0.0230(4) Uani 1 1 d . . . . . O3 O 0.5754(2) 0.24440(19) 0.13732(11) 0.0250(5) Uani 1 1 d . . . . . N1 N 0.5583(2) 0.0666(2) 0.06714(12) 0.0196(5) Uani 1 1 d . . . . . H1 H 0.5874 0.1127 0.0343 0.024 Uiso 1 1 calc R . . . . N2 N 0.4265(2) -0.0480(2) 0.16991(12) 0.0203(5) Uani 1 1 d . . . . . N5 N 0.8748(2) -0.2374(2) 0.09541(13) 0.0244(5) Uani 1 1 d . . . . . H5 H 0.8963 -0.2994 0.0681 0.029 Uiso 1 1 calc R . . . . C1 C 0.3812(3) -0.2408(3) 0.09846(15) 0.0236(6) Uani 1 1 d . . . . . H1A H 0.3742 -0.2578 0.0514 0.028 Uiso 1 1 calc R . . . . C2 C 0.8393(3) -0.1268(3) 0.18686(14) 0.0189(6) Uani 1 1 d . . . . . C3 C 0.4788(3) -0.0357(3) 0.05346(14) 0.0182(6) Uani 1 1 d . . . . . C4 C 0.8841(3) -0.2467(3) 0.16068(15) 0.0207(6) Uani 1 1 d . . . . . C5 C 0.8838(3) -0.2134(3) 0.29162(16) 0.0274(7) Uani 1 1 d . . . . . H5A H 0.8842 -0.2037 0.3369 0.033 Uiso 1 1 calc R . . . . C6 C 0.7574(3) 0.0947(3) 0.13709(14) 0.0189(6) Uani 1 1 d . . . . . H6 H 0.7837 0.1304 0.1799 0.023 Uiso 1 1 calc R . . . . C7 C 0.8033(3) -0.0449(3) 0.13381(14) 0.0192(6) Uani 1 1 d . . . . . C8 C 0.8391(3) -0.1111(3) 0.25382(15) 0.0225(6) Uani 1 1 d . . . . . H8 H 0.8090 -0.0319 0.2727 0.027 Uiso 1 1 calc R . . . . C9 C 0.9285(3) -0.3312(3) 0.26453(17) 0.0286(7) Uani 1 1 d . . . . . H9 H 0.9589 -0.3994 0.2918 0.034 Uiso 1 1 calc R . . . . C10 C 0.3861(3) -0.0908(3) 0.10611(13) 0.0182(6) Uani 1 1 d . . . . . C11 C 0.5295(3) 0.0351(3) 0.18357(14) 0.0194(6) Uani 1 1 d . . . . . C12 C 0.6014(3) 0.1095(3) 0.12946(14) 0.0192(6) Uani 1 1 d . . . . . C13 C 0.9289(3) -0.3496(3) 0.19896(17) 0.0263(7) Uani 1 1 d . . . . . H13 H 0.9588 -0.4294 0.1806 0.032 Uiso 1 1 calc R . . . . C14 C 0.2607(3) -0.3128(3) 0.12951(17) 0.0310(7) Uani 1 1 d . . . . . H14A H 0.2774 -0.3224 0.1756 0.046 Uiso 1 1 calc GR . . . . H14B H 0.2510 -0.3992 0.1100 0.046 Uiso 1 1 calc GR . . . . H14C H 0.1771 -0.2626 0.1228 0.046 Uiso 1 1 calc GR . . . . C15 C 0.3484(3) -0.0960(3) 0.22527(14) 0.0278(7) Uani 1 1 d . . . . . H15A H 0.2551 -0.1158 0.2119 0.042 Uiso 1 1 calc GR . . . . H15B H 0.3468 -0.0291 0.2587 0.042 Uiso 1 1 calc GR . . . . H15C H 0.3913 -0.1753 0.2420 0.042 Uiso 1 1 calc GR . . . . C16 C 0.5171(3) -0.2994(3) 0.11990(17) 0.0282(7) Uani 1 1 d . . . . . H16A H 0.5918 -0.2542 0.0982 0.042 Uiso 1 1 calc GR . . . . H16B H 0.5194 -0.3923 0.1089 0.042 Uiso 1 1 calc GR . . . . H16C H 0.5269 -0.2891 0.1663 0.042 Uiso 1 1 calc GR . . . . C17 C 0.4359(4) 0.2813(3) 0.1394(2) 0.0383(9) Uani 1 1 d . . . . . H17A H 0.3916 0.2566 0.0992 0.057 Uiso 1 1 calc GR . . . . H17B H 0.4290 0.3758 0.1454 0.057 Uiso 1 1 calc GR . . . . H17C H 0.3910 0.2367 0.1752 0.057 Uiso 1 1 calc GR . . . . C18 C 0.1571(3) -0.0778(4) 0.01927(16) 0.0314(7) Uani 1 1 d . . . . . H18A H 0.2261 -0.0698 -0.0144 0.047 Uiso 1 1 calc GR . . . . H18B H 0.0741 -0.0323 0.0060 0.047 Uiso 1 1 calc GR . . . . H18C H 0.1367 -0.1701 0.0265 0.047 Uiso 1 1 calc GR . . . . C19 C 0.8380(4) 0.3517(3) 0.1020(2) 0.0432(10) Uani 1 1 d . . . . . H19A H 0.9060 0.4048 0.0796 0.065 Uiso 1 1 calc GR . . . . H19B H 0.8539 0.3564 0.1483 0.065 Uiso 1 1 calc GR . . . . H19C H 0.7468 0.3847 0.0922 0.065 Uiso 1 1 calc GR . . . . C20 C 0.8265(3) -0.1160(3) 0.07935(15) 0.0219(6) Uani 1 1 d . . . . . H20 H 0.8115 -0.0859 0.0369 0.026 Uiso 1 1 calc R . . . . 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 S1 0.0195(3) 0.0336(4) 0.0241(4) -0.0010(3) -0.0019(3) 0.0024(3) S2 0.0282(4) 0.0303(4) 0.0284(4) 0.0038(3) 0.0033(3) -0.0090(3) O1 0.0269(11) 0.0365(12) 0.0163(11) -0.0075(9) -0.0002(8) -0.0004(9) O2 0.0286(11) 0.0260(10) 0.0144(11) -0.0019(8) -0.0010(8) -0.0062(8) O3 0.0247(11) 0.0159(9) 0.0344(13) -0.0050(8) -0.0029(9) 0.0000(8) N1 0.0250(12) 0.0195(11) 0.0144(12) 0.0032(9) -0.0023(10) -0.0039(9) N2 0.0201(12) 0.0266(12) 0.0143(12) 0.0002(9) 0.0006(9) -0.0004(9) N5 0.0238(12) 0.0254(12) 0.0241(14) -0.0089(10) 0.0017(11) 0.0020(9) C1 0.0279(15) 0.0221(13) 0.0208(15) -0.0002(11) 0.0023(13) -0.0056(11) C2 0.0155(13) 0.0190(12) 0.0223(15) -0.0009(11) 0.0015(11) -0.0017(10) C3 0.0170(13) 0.0204(13) 0.0171(15) 0.0017(10) -0.0025(10) 0.0015(10) C4 0.0162(13) 0.0190(13) 0.0269(16) -0.0029(11) 0.0017(11) -0.0023(11) C5 0.0238(15) 0.0351(16) 0.0233(16) 0.0029(13) 0.0007(12) -0.0007(12) C6 0.0196(14) 0.0190(13) 0.0179(15) -0.0003(11) -0.0010(11) -0.0040(10) C7 0.0151(13) 0.0207(13) 0.0219(15) -0.0028(11) 0.0025(11) -0.0006(10) C8 0.0204(13) 0.0236(14) 0.0234(16) -0.0033(11) 0.0012(11) 0.0002(11) C9 0.0220(15) 0.0260(15) 0.038(2) 0.0097(13) -0.0008(13) 0.0023(12) C10 0.0168(13) 0.0223(13) 0.0155(14) 0.0000(10) -0.0010(10) -0.0014(10) C11 0.0197(13) 0.0218(13) 0.0168(14) -0.0032(10) -0.0002(11) 0.0050(10) C12 0.0223(14) 0.0167(13) 0.0184(15) -0.0030(11) -0.0009(11) 0.0016(10) C13 0.0195(14) 0.0194(14) 0.040(2) -0.0012(13) 0.0016(13) 0.0003(10) C14 0.0325(17) 0.0290(15) 0.0314(18) 0.0035(14) -0.0007(13) -0.0111(13) C15 0.0290(16) 0.0390(17) 0.0153(15) 0.0014(12) 0.0020(12) -0.0046(14) C16 0.0292(16) 0.0219(14) 0.0334(18) 0.0020(13) 0.0058(13) 0.0008(12) C17 0.0293(18) 0.0245(15) 0.061(3) -0.0094(16) -0.0058(17) 0.0083(12) C18 0.0229(15) 0.0472(19) 0.0239(17) -0.0011(14) -0.0055(13) -0.0044(14) C19 0.0360(19) 0.0258(16) 0.068(3) 0.0146(17) 0.0012(18) -0.0061(13) C20 0.0201(13) 0.0249(14) 0.0207(16) -0.0022(11) -0.0003(11) -0.0001(10) 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' S S 0.3331 0.5567 '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 C18 S1 C10 104.14(15) . . ? C19 S2 C6 103.22(16) . . ? C12 O3 C17 115.9(2) . . ? C3 N1 C12 127.2(2) . . ? C10 N2 C15 118.3(2) . . ? C11 N2 C10 125.9(2) . . ? C11 N2 C15 115.8(2) . . ? C4 N5 C20 109.2(2) . . ? C14 C1 C10 117.2(3) . . ? C16 C1 C10 109.4(2) . . ? C16 C1 C14 111.1(3) . . ? C4 C2 C7 106.7(3) . . ? C8 C2 C4 118.9(3) . . ? C8 C2 C7 134.4(3) . . ? O2 C3 N1 120.4(3) . . ? O2 C3 C10 120.6(2) . . ? N1 C3 C10 118.8(2) . . ? N5 C4 C2 107.6(3) . . ? N5 C4 C13 130.1(3) . . ? C13 C4 C2 122.2(3) . . ? C8 C5 C9 121.4(3) . . ? C7 C6 S2 107.16(19) . . ? C7 C6 C12 112.6(2) . . ? C12 C6 S2 112.4(2) . . ? C2 C7 C6 126.7(3) . . ? C20 C7 C2 106.7(2) . . ? C20 C7 C6 126.5(3) . . ? C5 C8 C2 118.6(3) . . ? C13 C9 C5 121.2(3) . . ? N2 C10 S1 103.91(18) . . ? N2 C10 C1 113.8(2) . . ? N2 C10 C3 112.4(2) . . ? C1 C10 S1 114.66(19) . . ? C3 C10 S1 103.62(18) . . ? C3 C10 C1 108.1(2) . . ? O1 C11 N2 122.6(3) . . ? O1 C11 C12 117.2(3) . . ? N2 C11 C12 120.1(3) . . ? O3 C12 N1 110.5(2) . . ? O3 C12 C6 105.2(2) . . ? O3 C12 C11 108.5(2) . . ? N1 C12 C6 110.8(2) . . ? N1 C12 C11 112.2(2) . . ? C11 C12 C6 109.4(2) . . ? C9 C13 C4 117.6(3) . . ? C7 C20 N5 109.7(3) . . ? 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 S1 C10 1.870(3) . ? S1 C18 1.799(3) . ? S2 C6 1.826(3) . ? S2 C19 1.807(4) . ? O1 C11 1.224(4) . ? O2 C3 1.231(4) . ? O3 C12 1.417(3) . ? O3 C17 1.424(4) . ? N1 C3 1.340(4) . ? N1 C12 1.437(4) . ? N2 C10 1.458(4) . ? N2 C11 1.354(4) . ? N2 C15 1.473(4) . ? N5 C4 1.369(4) . ? N5 C20 1.374(4) . ? C1 C10 1.547(4) . ? C1 C14 1.539(4) . ? C1 C16 1.532(4) . ? C2 C4 1.416(4) . ? C2 C7 1.435(4) . ? C2 C8 1.407(4) . ? C3 C10 1.536(4) . ? C4 C13 1.395(4) . ? C5 C8 1.384(4) . ? C5 C9 1.404(5) . ? C6 C7 1.503(4) . ? C6 C12 1.550(4) . ? C7 C20 1.370(4) . ? C9 C13 1.382(5) . ? C11 C12 1.536(4) . ?