#------------------------------------------------------------------------------ #$Date: 2019-11-10 18:53:09 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225958 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515858.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_4515858 loop_ _publ_author_name 'Li, Sheng-Yong' 'Sun, Zuo-Bang' 'Zhao, Cui-Hua' _publ_section_title ; Impact of the 2,2'-Bithienyl Framework on the Charge-Transfer Emission of Triarylborane-Based o,o'-Substituted Biaryls. ; _journal_issue 10 _journal_name_full 'ACS omega' _journal_page_first 12730 _journal_page_last 12736 _journal_paper_doi 10.1021/acsomega.8b02004 _journal_volume 3 _journal_year 2018 _chemical_formula_moiety 'C40 H40 B N S2' _chemical_formula_sum 'C40 H40 B N S2' _chemical_formula_weight 609.66 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P -2n 2a' _space_group_name_H-M_alt 'P 21 c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2018-07-27 _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 8.0507(5) _cell_length_b 16.7900(10) _cell_length_c 25.3603(12) _cell_measurement_reflns_used 3282 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 21.155 _cell_measurement_theta_min 2.555 _cell_volume 3428.0(3) _computing_cell_refinement 'SAINT V8.30C (?, 2016)' _computing_data_reduction 'SAINT V8.30C (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution ; Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008; Palatinus et al., 2012) ; _diffrn_ambient_temperature 298.15 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.710 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_unetI/netI 0.0390 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 23744 _diffrn_reflns_point_group_measured_fraction_full 0.962 _diffrn_reflns_point_group_measured_fraction_max 0.962 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.553 _exptl_absorpt_coefficient_mu 0.184 _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.181 _exptl_crystal_description block _exptl_crystal_F_000 1296 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.373 _refine_diff_density_min -0.389 _refine_diff_density_rms 0.040 _refine_ls_abs_structure_details ; Flack x determined using 1734 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.01(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 403 _refine_ls_number_reflns 5823 _refine_ls_number_restraints 31 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0610 _refine_ls_R_factor_gt 0.0447 _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^)+(0.0557P)^2^+0.8603P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1054 _refine_ls_wR_factor_ref 0.1147 _reflns_Friedel_coverage 0.793 _reflns_Friedel_fraction_full 0.923 _reflns_Friedel_fraction_max 0.923 _reflns_number_gt 4681 _reflns_number_total 5823 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao8b02004_si_002.cif _cod_data_source_block p _cod_database_code 4515858 _shelx_shelxl_version_number 2014/7 _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 0.985 _shelx_estimated_absorpt_t_min 0.982 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints C4 \\sim C5: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.004 C3 \\sim C4: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.004 C1 \\sim C6: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.004 C1 \\sim C2: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.004 C13 \\sim C14: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.004 3.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C12(H12A,H12B) 3.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C25(H25), C28(H28), C34(H34), C37(H37) 3.c Idealised Me refined as rotating group: C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C32(H32A,H32B, H32C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C) ; _shelx_res_file ; p.res created by SHELXL-2014/7 TITL Integration of 150705a CELL 0.71 8.0507 16.79 25.3603 90 90 90 ZERR 4 0.0005 0.001 0.0012 0 0 0 LATT -1 SYMM 0.5+X,-Y,-Z SYMM 0.5+X,0.5+Y,0.5-Z SYMM +X,0.5-Y,0.5+Z SFAC C H B N S UNIT 160 160 4 4 8 SIMU 0.001 0.004 1.7 C4 C5 SIMU 0.001 0.004 1.7 C3 C4 SIMU 0.001 0.004 1.7 C1 C6 SIMU 0.001 0.004 1.7 C1 C2 SIMU 0.001 0.004 1.7 C13 C14 L.S. 4 0 0 PLAN 20 SIZE 0.09 0.08 0.1 TEMP 25 fmap 2 53 acta OMIT -3 50 REM REM REM WGHT 0.055700 0.860300 FVAR 0.42137 B1 3 -0.530487 -0.300758 -0.847862 11.00000 0.03340 0.04303 = 0.03643 -0.00720 0.00389 0.00444 C1 1 -0.887717 -0.414194 -0.510610 11.00000 0.07821 0.14305 = 0.06487 0.03989 -0.00270 -0.02612 AFIX 43 H1 2 -0.956260 -0.394729 -0.484053 11.00000 -1.20000 AFIX 0 C2 1 -0.923872 -0.484086 -0.535924 11.00000 0.07862 0.14483 = 0.06699 0.04128 -0.00342 -0.02995 AFIX 43 H2 2 -1.020112 -0.511449 -0.526803 11.00000 -1.20000 AFIX 0 C3 1 -0.821885 -0.515302 -0.574622 11.00000 0.09804 0.09381 = 0.05769 0.02077 -0.01525 -0.04152 AFIX 43 H3 2 -0.846823 -0.563668 -0.590646 11.00000 -1.20000 AFIX 0 C4 1 -0.681220 -0.472554 -0.588945 11.00000 0.09325 0.09026 = 0.05224 0.02218 -0.01387 -0.04016 AFIX 43 H4 2 -0.612072 -0.492325 -0.615244 11.00000 -1.20000 AFIX 0 C5 1 -0.642290 -0.401341 -0.564869 11.00000 0.08768 0.08606 = 0.04614 0.02364 -0.01411 -0.03918 C6 1 -0.746962 -0.373581 -0.525615 11.00000 0.07622 0.13980 = 0.06117 0.03991 -0.00254 -0.02439 AFIX 43 H6 2 -0.721262 -0.325896 -0.508835 11.00000 -1.20000 AFIX 0 C7 1 -0.487551 -0.356164 -0.578011 11.00000 0.06649 0.06560 = 0.03751 0.00704 -0.00696 -0.01808 AFIX 23 H7A 2 -0.495738 -0.302869 -0.563478 11.00000 -1.20000 H7B 2 -0.393341 -0.382234 -0.561559 11.00000 -1.20000 AFIX 0 C8 1 -0.115332 -0.107720 -0.586479 11.00000 0.07891 0.06434 = 0.10794 -0.02965 0.03782 -0.02654 AFIX 43 H8 2 -0.078019 -0.059129 -0.573458 11.00000 -1.20000 AFIX 0 C9 1 -0.062427 -0.176633 -0.563434 11.00000 0.05553 0.10148 = 0.05891 -0.02421 0.01503 -0.02628 AFIX 43 H9 2 0.010161 -0.175211 -0.534922 11.00000 -1.20000 AFIX 0 C10 1 -0.118750 -0.249146 -0.583245 11.00000 0.04347 0.06923 = 0.04905 -0.00284 0.00186 -0.00986 AFIX 43 H10 2 -0.084010 -0.296348 -0.567542 11.00000 -1.20000 AFIX 0 C11 1 -0.225143 -0.251987 -0.625749 11.00000 0.03619 0.05036 = 0.05016 0.00139 0.00908 -0.00218 C12 1 -0.284576 -0.330999 -0.647814 11.00000 0.04161 0.05157 = 0.04423 -0.00218 -0.00038 0.00018 AFIX 23 H12A 2 -0.272410 -0.330002 -0.685861 11.00000 -1.20000 H12B 2 -0.213471 -0.372994 -0.634380 11.00000 -1.20000 AFIX 0 C13 1 -0.275564 -0.180704 -0.648558 11.00000 0.05502 0.05392 = 0.10233 0.00250 0.01327 -0.00468 AFIX 43 H13 2 -0.345830 -0.181429 -0.677662 11.00000 -1.20000 AFIX 0 C14 1 -0.222020 -0.108813 -0.628295 11.00000 0.05738 0.05532 = 0.10561 0.00215 0.01418 -0.00430 AFIX 43 H14 2 -0.258564 -0.061265 -0.643103 11.00000 -1.20000 AFIX 0 C15 1 -0.808326 -0.229132 -0.678701 11.00000 0.05351 0.05075 = 0.05848 0.00978 0.02165 0.01065 AFIX 43 H15 2 -0.894746 -0.194317 -0.670899 11.00000 -1.20000 AFIX 0 C16 1 -0.701053 -0.257444 -0.642493 11.00000 0.06097 0.05114 = 0.03990 0.00347 0.01741 0.00081 AFIX 43 H16 2 -0.704821 -0.243890 -0.606957 11.00000 -1.20000 AFIX 0 C17 1 -0.581410 -0.310276 -0.664403 11.00000 0.04074 0.03710 = 0.04094 0.00602 0.00488 -0.00592 C18 1 -0.602064 -0.320117 -0.718230 11.00000 0.03266 0.03756 = 0.03970 0.00565 0.00268 0.00029 C19 1 -0.518421 -0.374806 -0.754384 11.00000 0.03325 0.03600 = 0.04246 0.00098 -0.00719 -0.00092 C20 1 -0.498947 -0.370990 -0.808429 11.00000 0.04087 0.03905 = 0.03963 -0.00790 -0.00250 0.00490 C21 1 -0.425463 -0.443248 -0.827840 11.00000 0.06731 0.04639 = 0.05047 -0.01396 -0.01250 0.01131 AFIX 43 H21 2 -0.405253 -0.452355 -0.863439 11.00000 -1.20000 AFIX 0 C22 1 -0.388285 -0.496805 -0.789886 11.00000 0.07414 0.04060 = 0.06830 -0.01259 -0.01225 0.01433 AFIX 43 H22 2 -0.337381 -0.545594 -0.796235 11.00000 -1.20000 AFIX 0 C23 1 -0.777436 -0.169256 -0.873174 11.00000 0.05199 0.05732 = 0.06368 -0.00014 -0.01070 0.00901 AFIX 137 H23A 2 -0.845739 -0.204357 -0.852613 11.00000 -1.50000 H23B 2 -0.751276 -0.194103 -0.906240 11.00000 -1.50000 H23C 2 -0.836119 -0.120406 -0.879497 11.00000 -1.50000 AFIX 0 C24 1 -0.619251 -0.151842 -0.843634 11.00000 0.04083 0.04044 = 0.03507 0.00328 0.00398 0.00179 C25 1 -0.597623 -0.074738 -0.824963 11.00000 0.04430 0.04161 = 0.06030 -0.00076 0.00622 0.00206 AFIX 43 H25 2 -0.678900 -0.036870 -0.832072 11.00000 -1.20000 AFIX 0 C26 1 -0.459377 -0.052360 -0.796169 11.00000 0.05545 0.04494 = 0.06216 -0.00870 0.00739 -0.00656 C27 1 -0.440179 0.032736 -0.777525 11.00000 0.07414 0.05232 = 0.12209 -0.02228 -0.00411 -0.00800 AFIX 137 H27A 2 -0.419917 0.066735 -0.807272 11.00000 -1.50000 H27B 2 -0.348387 0.036130 -0.753467 11.00000 -1.50000 H27C 2 -0.540050 0.049340 -0.760005 11.00000 -1.50000 AFIX 0 C28 1 -0.339549 -0.109774 -0.786937 11.00000 0.04831 0.05588 = 0.05399 -0.00422 -0.00225 -0.01094 AFIX 43 H28 2 -0.244336 -0.095666 -0.768390 11.00000 -1.20000 AFIX 0 C29 1 -0.356564 -0.187728 -0.804409 11.00000 0.03699 0.04929 = 0.04221 0.00226 0.00437 -0.00408 C30 1 -0.500154 -0.211325 -0.832095 11.00000 0.03578 0.04153 = 0.03285 0.00232 0.00627 -0.00172 C31 1 -0.211100 -0.242532 -0.794418 11.00000 0.03716 0.06341 = 0.06865 0.00188 -0.00333 -0.00210 AFIX 137 H31A 2 -0.251234 -0.295056 -0.786583 11.00000 -1.50000 H31B 2 -0.147706 -0.222943 -0.765097 11.00000 -1.50000 H31C 2 -0.141925 -0.244422 -0.825227 11.00000 -1.50000 AFIX 0 C32 1 -0.310469 -0.269819 -0.940926 11.00000 0.06691 0.11999 = 0.06074 -0.02133 0.02128 -0.02537 AFIX 137 H32A 2 -0.329583 -0.227941 -0.915877 11.00000 -1.50000 H32B 2 -0.279224 -0.247122 -0.974225 11.00000 -1.50000 H32C 2 -0.222875 -0.303709 -0.928424 11.00000 -1.50000 AFIX 0 C33 1 -0.467044 -0.317995 -0.947603 11.00000 0.05619 0.06041 = 0.03972 -0.00172 0.00750 0.00335 C34 1 -0.497088 -0.354307 -0.995860 11.00000 0.06083 0.07196 = 0.03859 -0.00761 0.00976 0.01014 AFIX 43 H34 2 -0.420436 -0.347364 -1.022908 11.00000 -1.20000 AFIX 0 C35 1 -0.635982 -0.400263 -1.005334 11.00000 0.05837 0.05224 = 0.04223 -0.00812 -0.00718 0.01738 C36 1 -0.661346 -0.441689 -1.057749 11.00000 0.08096 0.08830 = 0.04843 -0.02324 -0.01424 0.01893 AFIX 137 H36A 2 -0.694148 -0.495906 -1.051740 11.00000 -1.50000 H36B 2 -0.559485 -0.440733 -1.077420 11.00000 -1.50000 H36C 2 -0.746485 -0.414696 -1.077321 11.00000 -1.50000 AFIX 0 C37 1 -0.748767 -0.408494 -0.964844 11.00000 0.05199 0.04641 = 0.04980 -0.00632 -0.01143 0.00060 AFIX 43 H37 2 -0.845148 -0.437734 -0.970667 11.00000 -1.20000 AFIX 0 C38 1 -0.722731 -0.374133 -0.915096 11.00000 0.04644 0.04275 = 0.03981 -0.00024 -0.00300 0.00403 C39 1 -0.853460 -0.385909 -0.872829 11.00000 0.05637 0.06502 = 0.05723 -0.00271 0.00132 -0.01266 AFIX 137 H39A 2 -0.800292 -0.397799 -0.839873 11.00000 -1.50000 H39B 2 -0.924921 -0.429257 -0.882560 11.00000 -1.50000 H39C 2 -0.917996 -0.338130 -0.869274 11.00000 -1.50000 AFIX 0 C40 1 -0.578655 -0.328862 -0.905054 11.00000 0.04660 0.04060 = 0.03501 -0.00068 -0.00051 0.00359 N1 4 -0.458240 -0.350610 -0.634956 11.00000 0.04577 0.05141 = 0.03698 0.00669 -0.00170 -0.00903 S1 5 -0.445774 -0.464238 -0.729164 11.00000 0.06500 0.03835 = 0.05992 0.00598 -0.01115 0.00890 S2 5 -0.767847 -0.264278 -0.740364 11.00000 0.04220 0.05504 = 0.04860 0.01286 0.00635 0.01072 HKLF 4 REM Integration of 150705a REM R1 = 0.0447 for 4681 Fo > 4sig(Fo) and 0.0610 for all 5823 data REM 403 parameters refined using 31 restraints END WGHT 0.0557 0.8603 REM Highest difference peak 0.373, deepest hole -0.389, 1-sigma level 0.040 Q1 1 -0.8621 -0.5269 -0.5392 11.00000 0.05 0.25 Q2 1 -0.7475 -0.5487 -0.5817 11.00000 0.05 0.18 Q3 1 -0.9765 -0.4522 -0.5190 11.00000 0.05 0.17 Q4 1 -0.2849 -0.2527 -0.9001 11.00000 0.05 0.14 Q5 1 -0.0983 -0.1822 -0.7167 11.00000 0.05 0.14 Q6 1 -0.2475 -0.3980 -0.5616 11.00000 0.05 0.14 Q7 1 -0.0950 -0.2073 -0.8041 11.00000 0.05 0.13 Q8 1 -0.2251 -0.3153 -0.8208 11.00000 0.05 0.13 Q9 1 -0.2126 -0.3965 -0.8989 11.00000 0.05 0.13 Q10 1 -0.5920 -0.4986 -1.0590 11.00000 0.05 0.13 Q11 1 -0.7617 -0.6017 -0.6000 11.00000 0.05 0.13 Q12 1 -1.0318 -0.3352 -0.9193 11.00000 0.05 0.13 Q13 1 -0.8353 -0.2789 -0.9578 11.00000 0.05 0.12 Q14 1 -0.3133 -0.4990 -0.9022 11.00000 0.05 0.12 Q15 1 -0.9717 -0.4202 -0.6033 11.00000 0.05 0.12 Q16 1 -0.6254 -0.1505 -0.6395 11.00000 0.05 0.12 Q17 1 -0.2168 -0.2640 -0.7558 11.00000 0.05 0.12 Q18 1 -0.8351 -0.3387 -0.8395 11.00000 0.05 0.12 Q19 1 -1.0235 -0.1218 -0.7153 11.00000 0.05 0.12 Q20 1 -0.4313 -0.5666 -0.8435 11.00000 0.05 0.12 ; _shelx_res_checksum 7917 _shelx_hkl_file ; 2 0 0 360.743 10.2590 2 2 0 0 356.782 7.87248 3 2 0 0 357.458 8.22882 1 3 0 0 -0.7518 1.10443 1 3 0 0 -2.6138 1.33671 2 -3 0 0 -0.4684 0.96799 3 -4 0 0 644.581 14.3976 3 4 0 0 623.269 18.5614 2 4 0 0 644.199 14.9929 1 -5 0 0 0.72586 1.46372 3 5 0 0 0.89027 1.55594 1 5 0 0 -1.3851 2.05261 2 6 0 0 507.761 13.7717 1 6 0 0 486.713 17.5311 2 7 0 0 -1.4526 2.32138 2 8 0 0 76.4823 9.02414 2 9 0 0 -3.0921 4.18992 2 10 0 0 -3.6923 5.36180 2 1 -1 0 6560.11 146.658 2 2 -1 0 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1 0 10 -29 3.83392 4.61157 1 0 -10 -29 6.68846 6.49802 2 1 10 29 -3.1634 6.99359 2 1 10 29 5.94163 5.86536 3 1 -10 -29 7.84263 6.79595 2 -1 10 -29 9.22132 5.79924 3 -1 10 -29 9.04569 6.23694 1 -1 0 -30 38.9610 6.64848 3 -2 0 -30 7.48570 4.16867 1 -2 0 -30 7.92594 3.83200 3 -3 0 -30 0.76856 3.54036 3 3 0 30 0.08675 4.51558 1 4 0 30 4.30047 5.14774 1 -4 0 -30 6.74891 5.62817 3 -1 -1 -30 0.46479 3.93322 3 -1 1 -30 4.32990 4.61295 3 -2 -1 -30 4.32900 4.59877 3 -2 1 -30 14.0219 5.67877 1 -2 1 -30 9.44971 4.83172 3 2 1 30 4.33240 4.67688 1 -3 -1 -30 3.18611 4.74143 3 -3 1 -30 2.10377 4.99003 1 3 1 30 -0.4992 4.67246 1 -3 1 -30 -1.3706 4.65258 3 -4 -1 -30 13.5345 6.11970 3 4 -1 30 9.31360 5.55747 1 -4 1 -30 10.0036 5.64570 3 -4 1 -30 8.08876 5.99117 1 4 1 30 6.94751 5.35479 1 -1 -2 -30 32.0109 6.23264 3 -1 2 -30 36.3172 6.46352 3 -1 2 -30 35.1102 6.56059 1 -2 -2 -30 -2.1467 2.97664 3 -2 2 -30 6.76665 4.49728 3 2 2 30 3.42269 3.53185 1 -2 2 -30 0.05130 3.48437 1 -3 -2 -30 31.8737 6.73213 3 -3 2 -30 26.3972 6.77336 1 -3 2 -30 17.2364 5.03030 3 3 2 30 20.0475 5.83417 1 -4 -2 -30 4.05080 4.33355 3 4 2 30 1.84645 5.13521 1 -4 2 -30 7.97798 5.95863 1 -4 2 -30 0.02657 3.88940 3 -1 -3 -30 2.19321 4.63379 3 -1 3 -30 -2.9774 3.90287 3 -1 3 -30 5.34732 3.63064 1 -2 -3 -30 16.3179 5.66341 3 -2 3 -30 20.0655 6.04409 1 -2 3 -30 8.69510 4.70536 3 2 3 30 8.84478 5.05857 1 -3 -3 -30 -1.7469 3.04277 3 3 3 30 -2.4916 4.27730 1 -3 3 -30 0.24165 4.45130 3 -3 3 -30 5.91560 5.51755 1 -4 -3 -30 2.85101 4.08309 3 -4 3 -30 -3.1626 4.86424 3 4 3 30 0.63648 5.01056 1 -4 3 -30 3.79943 5.90082 1 4 3 30 10.3950 7.04625 2 -1 -4 -30 25.0594 5.98035 3 -1 4 -30 17.0449 5.88241 1 -1 4 -30 19.8293 5.59195 3 -2 -4 -30 -1.6982 4.54227 3 -2 4 -30 1.12830 4.78898 3 -2 4 -30 4.21076 5.26552 1 -3 -4 -30 12.1534 4.77440 3 3 4 30 6.49952 5.57385 1 -3 4 -30 12.0685 4.67960 3 3 4 30 1.15180 6.06082 2 -3 4 -30 13.1933 6.21829 1 1 5 30 5.22576 4.92633 3 -1 5 -30 4.16948 4.77330 3 -1 5 -30 11.3475 5.65999 1 2 5 30 -1.3178 6.15174 2 -2 5 -30 13.8772 6.44389 1 2 5 30 19.2562 5.18075 3 -2 5 -30 18.5684 6.01206 3 3 5 30 5.53443 5.67016 3 3 5 30 6.57233 4.34956 1 -3 5 -30 1.00222 4.84285 3 3 5 30 0.43567 6.53654 2 -3 5 -30 3.62949 5.73637 1 1 6 30 4.41323 6.51927 2 -1 6 -30 14.5112 5.65673 3 -1 6 -30 11.5444 5.70791 1 1 6 30 11.1085 5.64413 3 2 6 30 5.20605 7.28602 2 -2 6 -30 17.7507 6.38055 1 2 6 30 13.1526 4.98333 3 -2 6 -30 14.1047 5.05518 3 -3 6 -30 10.8130 6.29330 1 3 6 30 8.77167 5.73720 1 3 6 30 2.76839 7.10593 2 -3 6 -30 5.45164 4.32785 3 3 6 30 7.96570 5.82369 3 0 7 -30 8.93907 5.79956 1 0 -7 -30 3.57229 6.24004 2 1 7 30 16.3667 6.23124 3 -1 7 -30 1.57335 5.19181 1 1 7 30 -0.4515 6.81387 2 2 7 30 -0.1196 3.90683 3 -2 7 -30 11.2802 6.15539 1 -2 7 -30 -1.2581 4.77435 3 2 7 30 6.13721 7.12799 2 0 -8 -30 0.66236 6.25318 2 0 8 -30 6.44290 5.68458 1 1 8 30 -3.3224 6.62530 2 -1 8 -30 11.1502 6.08343 1 1 8 30 11.9254 6.35075 3 -2 8 -30 2.24237 4.53569 1 2 8 30 -1.7608 6.48112 2 2 8 30 -7.1364 5.19172 3 -2 8 -30 2.21008 5.46193 3 0 9 -30 -2.2656 5.18342 1 0 -9 -30 -4.6207 6.16997 2 -2 0 -31 -3.6087 4.82136 1 -2 0 -31 5.46508 5.11026 3 2 0 31 0.18276 4.42917 1 3 0 31 4.29917 5.44839 1 -3 0 -31 -1.1254 4.82844 3 -1 -1 -31 2.58375 4.85829 3 -2 -1 -31 1.47725 4.61262 3 -2 1 -31 7.50788 5.57945 1 2 1 31 4.13796 4.63241 1 -2 1 -31 4.93170 4.81337 3 -3 -1 -31 -0.6031 4.85936 3 -3 1 -31 1.52169 4.87021 3 3 1 31 3.74164 3.97783 1 -3 1 -31 10.3364 6.23965 1 -1 -2 -31 0.38716 4.99062 3 -2 -2 -31 4.23986 3.95776 3 -2 2 -31 1.42042 3.59210 3 -2 2 -31 6.83760 4.27918 1 -3 -2 -31 3.35180 5.19722 3 -3 2 -31 -4.0628 4.86030 3 3 2 31 -0.4380 4.72956 1 -3 2 -31 -3.2031 5.13963 1 -1 -3 -31 0.71903 4.70088 3 -2 -3 -31 6.64995 5.32268 3 -2 3 -31 0.80735 4.81354 3 -2 3 -31 -0.7892 5.21375 1 -3 -3 -31 0.96992 3.73532 3 -3 3 -31 -1.4346 5.23807 1 -3 3 -31 -2.9890 3.26771 3 3 3 31 2.41659 5.13377 1 -1 -4 -31 -1.8130 4.51301 3 -1 4 -31 -1.2221 4.80579 1 -2 -4 -31 5.53493 5.27029 3 -2 4 -31 -0.7927 4.60386 3 -2 4 -31 7.04668 6.00786 1 -3 -4 -31 -0.7762 3.65838 3 3 4 31 -2.6195 4.87864 1 -3 4 -31 -3.9335 5.04533 3 -3 4 -31 -0.2137 5.64348 1 -1 -5 -31 0.94519 4.68091 3 -1 5 -31 9.19136 5.57909 1 -2 -5 -31 1.36422 4.96931 3 -2 5 -31 9.96636 5.58549 3 -2 5 -31 9.53733 6.04647 1 -1 6 -31 8.17153 5.68313 1 -2 6 -31 1.30757 5.21040 3 2 6 31 0.33651 6.78245 2 2 6 31 3.81607 5.61201 3 -2 6 -31 5.16317 5.85960 1 -1 7 -31 7.65670 6.17873 1 1 7 31 -4.4523 6.34535 2 2 0 32 14.8621 5.70408 1 -2 0 -32 22.3836 6.47095 3 -2 -1 -32 15.8475 6.14874 3 -2 1 -32 8.63128 5.80174 3 -2 1 -32 29.6758 7.40854 1 -2 -2 -32 3.16893 3.95878 3 -2 2 -32 -0.4532 5.15244 3 -2 2 -32 3.01473 5.57474 1 -2 -3 -32 2.52572 5.46687 3 -2 3 -32 2.32880 5.34001 3 -2 3 -32 -1.4913 5.42364 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 93835 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y, -z' 'x+1/2, y+1/2, -z+1/2' '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 B1 B -0.5305(6) -0.3008(3) -0.84786(18) 0.0376(10) Uani 1 1 d . . C1 C -0.8877(8) -0.4142(5) -0.5106(2) 0.0954(14) Uani 1 1 d . U H1 H -0.9563 -0.3947 -0.4841 0.114 Uiso 1 1 calc R . C2 C -0.9239(9) -0.4841(5) -0.5359(2) 0.0968(14) Uani 1 1 d . U H2 H -1.0201 -0.5114 -0.5268 0.116 Uiso 1 1 calc R . C3 C -0.8219(8) -0.5153(4) -0.5746(2) 0.0832(12) Uani 1 1 d . U H3 H -0.8468 -0.5637 -0.5906 0.100 Uiso 1 1 calc R . C4 C -0.6812(8) -0.4726(4) -0.5889(2) 0.0786(11) Uani 1 1 d . U H4 H -0.6121 -0.4923 -0.6152 0.094 Uiso 1 1 calc R . C5 C -0.6423(7) -0.4013(4) -0.56487(19) 0.0733(12) Uani 1 1 d . U C6 C -0.7470(8) -0.3736(4) -0.5256(2) 0.0924(14) Uani 1 1 d . U H6 H -0.7213 -0.3259 -0.5088 0.111 Uiso 1 1 calc R . C7 C -0.4876(6) -0.3562(3) -0.57801(16) 0.0565(13) Uani 1 1 d . . H7A H -0.4957 -0.3029 -0.5635 0.068 Uiso 1 1 calc R . H7B H -0.3933 -0.3822 -0.5616 0.068 Uiso 1 1 calc R . C8 C -0.1153(8) -0.1077(4) -0.5865(3) 0.084(2) Uani 1 1 d . . H8 H -0.0780 -0.0591 -0.5735 0.100 Uiso 1 1 calc R . C9 C -0.0624(7) -0.1766(4) -0.5634(2) 0.0720(16) Uani 1 1 d . . H9 H 0.0102 -0.1752 -0.5349 0.086 Uiso 1 1 calc R . C10 C -0.1187(6) -0.2491(3) -0.58324(18) 0.0539(11) Uani 1 1 d . . H10 H -0.0840 -0.2963 -0.5675 0.065 Uiso 1 1 calc R . C11 C -0.2251(5) -0.2520(3) -0.62575(17) 0.0456(11) Uani 1 1 d . . C12 C -0.2846(6) -0.3310(3) -0.64781(17) 0.0458(10) Uani 1 1 d . . H12A H -0.2724 -0.3300 -0.6859 0.055 Uiso 1 1 calc R . H12B H -0.2135 -0.3730 -0.6344 0.055 Uiso 1 1 calc R . C13 C -0.2756(7) -0.1807(3) -0.6486(2) 0.0704(11) Uani 1 1 d . U H13 H -0.3458 -0.1814 -0.6777 0.085 Uiso 1 1 calc R . C14 C -0.2220(7) -0.1088(3) -0.6283(3) 0.0728(11) Uani 1 1 d . U H14 H -0.2586 -0.0613 -0.6431 0.087 Uiso 1 1 calc R . C15 C -0.8083(6) -0.2291(3) -0.67870(19) 0.0542(13) Uani 1 1 d . . H15 H -0.8947 -0.1943 -0.6709 0.065 Uiso 1 1 calc R . C16 C -0.7011(6) -0.2574(3) -0.64249(19) 0.0507(11) Uani 1 1 d . . H16 H -0.7048 -0.2439 -0.6070 0.061 Uiso 1 1 calc R . C17 C -0.5814(5) -0.3103(2) -0.66440(16) 0.0396(10) Uani 1 1 d . . C18 C -0.6021(5) -0.3201(2) -0.71823(15) 0.0366(9) Uani 1 1 d . . C19 C -0.5184(5) -0.3748(2) -0.75438(16) 0.0372(9) Uani 1 1 d . . C20 C -0.4989(5) -0.3710(2) -0.80843(16) 0.0399(10) Uani 1 1 d . . C21 C -0.4255(6) -0.4432(2) -0.82784(19) 0.0547(12) Uani 1 1 d . . H21 H -0.4053 -0.4524 -0.8634 0.066 Uiso 1 1 calc R . C22 C -0.3883(7) -0.4968(3) -0.7899(2) 0.0610(14) Uani 1 1 d . . H22 H -0.3374 -0.5456 -0.7962 0.073 Uiso 1 1 calc R . C23 C -0.7774(7) -0.1693(3) -0.87317(19) 0.0577(12) Uani 1 1 d . . H23A H -0.8457 -0.2044 -0.8526 0.086 Uiso 1 1 calc GR . H23B H -0.7513 -0.1941 -0.9062 0.086 Uiso 1 1 calc GR . H23C H -0.8361 -0.1204 -0.8795 0.086 Uiso 1 1 calc GR . C24 C -0.6193(5) -0.1518(2) -0.84363(15) 0.0388(9) Uani 1 1 d . . C25 C -0.5976(6) -0.0747(2) -0.82496(18) 0.0487(11) Uani 1 1 d . . H25 H -0.6789 -0.0369 -0.8321 0.058 Uiso 1 1 calc R . C26 C -0.4594(7) -0.0524(2) -0.79617(19) 0.0542(12) Uani 1 1 d . . C27 C -0.4402(9) 0.0327(3) -0.7775(3) 0.0828(17) Uani 1 1 d . . H27A H -0.4199 0.0667 -0.8073 0.124 Uiso 1 1 calc GR . H27B H -0.3484 0.0361 -0.7535 0.124 Uiso 1 1 calc GR . H27C H -0.5401 0.0493 -0.7600 0.124 Uiso 1 1 calc GR . C28 C -0.3395(6) -0.1098(3) -0.78694(19) 0.0527(12) Uani 1 1 d . . H28 H -0.2443 -0.0957 -0.7684 0.063 Uiso 1 1 calc R . C29 C -0.3566(5) -0.1877(2) -0.80441(17) 0.0428(10) Uani 1 1 d . . C30 C -0.5002(5) -0.2113(2) -0.83209(15) 0.0367(9) Uani 1 1 d . . C31 C -0.2111(6) -0.2425(3) -0.7944(2) 0.0564(12) Uani 1 1 d . . H31A H -0.2512 -0.2951 -0.7866 0.085 Uiso 1 1 calc GR . H31B H -0.1477 -0.2229 -0.7651 0.085 Uiso 1 1 calc GR . H31C H -0.1419 -0.2444 -0.8252 0.085 Uiso 1 1 calc GR . C32 C -0.3105(7) -0.2698(4) -0.9409(2) 0.0825(19) Uani 1 1 d . . H32A H -0.3296 -0.2279 -0.9159 0.124 Uiso 1 1 calc GR . H32B H -0.2792 -0.2471 -0.9742 0.124 Uiso 1 1 calc GR . H32C H -0.2229 -0.3037 -0.9284 0.124 Uiso 1 1 calc GR . C33 C -0.4670(6) -0.3180(3) -0.94760(16) 0.0521(11) Uani 1 1 d . . C34 C -0.4971(7) -0.3543(3) -0.99586(17) 0.0571(13) Uani 1 1 d . . H34 H -0.4204 -0.3474 -1.0229 0.069 Uiso 1 1 calc R . C35 C -0.6360(6) -0.4003(3) -1.00533(17) 0.0509(12) Uani 1 1 d . . C36 C -0.6613(7) -0.4417(3) -1.05775(19) 0.0726(16) Uani 1 1 d . . H36A H -0.6941 -0.4959 -1.0517 0.109 Uiso 1 1 calc GR . H36B H -0.5595 -0.4407 -1.0774 0.109 Uiso 1 1 calc GR . H36C H -0.7465 -0.4147 -1.0773 0.109 Uiso 1 1 calc GR . C37 C -0.7488(6) -0.4085(2) -0.96484(17) 0.0494(11) Uani 1 1 d . . H37 H -0.8451 -0.4377 -0.9707 0.059 Uiso 1 1 calc R . C38 C -0.7227(5) -0.3741(2) -0.91510(16) 0.0430(10) Uani 1 1 d . . C39 C -0.8535(6) -0.3859(3) -0.87283(19) 0.0595(13) Uani 1 1 d . . H39A H -0.8003 -0.3978 -0.8399 0.089 Uiso 1 1 calc GR . H39B H -0.9249 -0.4293 -0.8826 0.089 Uiso 1 1 calc GR . H39C H -0.9180 -0.3381 -0.8693 0.089 Uiso 1 1 calc GR . C40 C -0.5787(6) -0.3289(2) -0.90505(15) 0.0407(10) Uani 1 1 d . . N1 N -0.4582(5) -0.35061(19) -0.63496(12) 0.0447(8) Uani 1 1 d . . S1 S -0.44577(18) -0.46424(6) -0.72916(5) 0.0544(3) Uani 1 1 d . . S2 S -0.76785(15) -0.26428(7) -0.74036(4) 0.0486(3) Uani 1 1 d . . 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 B1 0.033(3) 0.043(2) 0.036(3) -0.007(2) 0.004(2) 0.004(2) C1 0.078(3) 0.143(4) 0.065(2) 0.040(2) -0.003(2) -0.026(3) C2 0.079(3) 0.145(4) 0.067(3) 0.041(2) -0.003(2) -0.030(3) C3 0.098(3) 0.094(3) 0.058(2) 0.0208(19) -0.015(2) -0.042(2) C4 0.093(3) 0.090(2) 0.0522(19) 0.0222(18) -0.0139(19) -0.040(2) C5 0.088(3) 0.086(2) 0.046(2) 0.0236(19) -0.014(2) -0.039(2) C6 0.076(3) 0.140(4) 0.061(2) 0.040(2) -0.003(2) -0.024(3) C7 0.066(3) 0.066(3) 0.038(2) 0.007(2) -0.007(2) -0.018(3) C8 0.079(4) 0.064(4) 0.108(5) -0.030(4) 0.038(4) -0.027(3) C9 0.056(3) 0.101(4) 0.059(3) -0.024(3) 0.015(3) -0.026(3) C10 0.043(3) 0.069(3) 0.049(3) -0.003(2) 0.002(2) -0.010(2) C11 0.036(3) 0.050(2) 0.050(3) 0.001(2) 0.0091(19) -0.0022(19) C12 0.042(2) 0.052(2) 0.044(2) -0.0022(19) 0.000(2) 0.000(2) C13 0.055(2) 0.054(2) 0.102(3) 0.002(2) 0.013(2) -0.005(2) C14 0.057(3) 0.055(2) 0.106(3) 0.002(2) 0.014(2) -0.004(2) C15 0.054(3) 0.051(3) 0.058(3) 0.010(2) 0.022(2) 0.011(2) C16 0.061(3) 0.051(2) 0.040(3) 0.003(2) 0.017(2) 0.001(2) C17 0.041(3) 0.037(2) 0.041(2) 0.0060(18) 0.005(2) -0.0059(19) C18 0.033(2) 0.038(2) 0.040(2) 0.0056(17) 0.0027(18) 0.0003(18) C19 0.033(2) 0.036(2) 0.042(2) 0.0010(17) -0.0072(18) -0.0009(17) C20 0.041(2) 0.039(2) 0.040(2) -0.0079(17) -0.0025(18) 0.0049(18) C21 0.067(3) 0.046(2) 0.050(3) -0.014(2) -0.013(3) 0.011(2) C22 0.074(4) 0.041(2) 0.068(3) -0.013(2) -0.012(3) 0.014(2) C23 0.052(3) 0.057(3) 0.064(3) 0.000(2) -0.011(3) 0.009(2) C24 0.041(2) 0.040(2) 0.035(2) 0.0033(17) 0.0040(19) 0.0018(19) C25 0.044(3) 0.042(2) 0.060(3) -0.001(2) 0.006(2) 0.002(2) C26 0.055(3) 0.045(2) 0.062(3) -0.009(2) 0.007(3) -0.007(2) C27 0.074(4) 0.052(3) 0.122(5) -0.022(3) -0.004(4) -0.008(3) C28 0.048(3) 0.056(3) 0.054(3) -0.004(2) -0.002(2) -0.011(2) C29 0.037(2) 0.049(2) 0.042(2) 0.0023(19) 0.0044(19) -0.004(2) C30 0.036(2) 0.042(2) 0.033(2) 0.0023(17) 0.0063(17) -0.0017(18) C31 0.037(3) 0.063(3) 0.069(3) 0.002(3) -0.003(2) -0.002(2) C32 0.067(4) 0.120(5) 0.061(3) -0.021(3) 0.021(3) -0.025(4) C33 0.056(3) 0.060(3) 0.040(2) -0.002(2) 0.007(2) 0.003(2) C34 0.061(3) 0.072(3) 0.039(3) -0.008(2) 0.010(2) 0.010(3) C35 0.058(3) 0.052(3) 0.042(3) -0.008(2) -0.007(2) 0.017(2) C36 0.081(4) 0.088(4) 0.048(3) -0.023(3) -0.014(3) 0.019(3) C37 0.052(3) 0.046(2) 0.050(3) -0.006(2) -0.011(2) 0.001(2) C38 0.046(3) 0.043(2) 0.040(2) -0.0002(18) -0.0030(19) 0.004(2) C39 0.056(3) 0.065(3) 0.057(3) -0.003(2) 0.001(2) -0.013(2) C40 0.047(3) 0.041(2) 0.035(2) -0.0007(17) -0.0005(19) 0.0036(19) N1 0.046(2) 0.0514(18) 0.0370(19) 0.0067(15) -0.0017(17) -0.0090(18) S1 0.0650(8) 0.0384(5) 0.0599(7) 0.0060(5) -0.0111(6) 0.0089(6) S2 0.0422(6) 0.0550(6) 0.0486(6) 0.0129(5) 0.0064(6) 0.0107(6) 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' B B 0.0013 0.0007 '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' S S 0.1246 0.1234 '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 C20 B1 C30 122.1(3) C20 B1 C40 113.7(3) C30 B1 C40 124.0(4) C2 C1 C6 118.0(7) C1 C2 C3 122.1(6) C2 C3 C4 118.3(6) C5 C4 C3 121.2(6) C4 C5 C6 118.2(5) C4 C5 C7 122.0(6) C6 C5 C7 119.7(5) C1 C6 C5 122.2(7) N1 C7 C5 112.7(4) C9 C8 C14 121.2(5) C8 C9 C10 119.0(5) C11 C10 C9 121.0(5) C10 C11 C12 121.0(4) C10 C11 C13 118.5(4) C13 C11 C12 120.5(4) N1 C12 C11 114.4(4) C14 C13 C11 120.4(6) C8 C14 C13 119.8(6) C16 C15 S2 112.4(3) C15 C16 C17 112.8(4) C18 C17 C16 112.2(4) C18 C17 N1 123.2(4) N1 C17 C16 124.6(4) C17 C18 C19 129.6(4) C17 C18 S2 110.4(3) C19 C18 S2 119.6(3) C18 C19 S1 117.9(3) C20 C19 C18 130.2(3) C20 C19 S1 111.6(3) C19 C20 B1 130.5(3) C19 C20 C21 110.3(4) C21 C20 B1 118.9(4) C22 C21 C20 114.2(4) C21 C22 S1 111.8(3) C25 C24 C23 117.2(4) C25 C24 C30 120.1(4) C30 C24 C23 122.6(4) C26 C25 C24 122.3(4) C25 C26 C27 120.2(5) C25 C26 C28 117.5(4) C28 C26 C27 122.3(5) C26 C28 C29 122.3(4) C28 C29 C30 120.3(4) C28 C29 C31 116.4(4) C30 C29 C31 123.2(4) C24 C30 B1 121.1(4) C29 C30 B1 121.5(4) C29 C30 C24 117.4(4) C34 C33 C32 118.7(4) C34 C33 C40 120.3(5) C40 C33 C32 120.9(4) C35 C34 C33 122.7(5) C34 C35 C36 121.3(5) C37 C35 C34 117.4(4) C37 C35 C36 121.3(5) C35 C37 C38 122.0(4) C37 C38 C39 118.6(4) C37 C38 C40 120.5(4) C40 C38 C39 120.9(4) C33 C40 B1 120.5(4) C38 C40 B1 122.1(4) C38 C40 C33 117.0(4) C7 N1 C12 112.6(3) C17 N1 C7 116.0(4) C17 N1 C12 116.2(3) C22 S1 C19 92.1(2) C15 S2 C18 92.2(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance B1 C20 1.567(6) B1 C30 1.573(6) B1 C40 1.574(6) C1 C2 1.369(9) C1 C6 1.376(8) C2 C3 1.383(9) C3 C4 1.389(7) C4 C5 1.379(8) C5 C6 1.385(9) C5 C7 1.496(7) C7 N1 1.466(5) C8 C9 1.364(8) C8 C14 1.365(8) C9 C10 1.393(7) C10 C11 1.378(6) C11 C12 1.517(6) C11 C13 1.390(6) C12 N1 1.473(6) C13 C14 1.381(7) C15 C16 1.347(7) C15 S2 1.703(5) C16 C17 1.422(6) C17 C18 1.385(5) C17 N1 1.414(5) C18 C19 1.462(5) C18 S2 1.725(4) C19 C20 1.381(6) C19 S1 1.734(4) C20 C21 1.437(5) C21 C22 1.351(6) C22 S1 1.698(5) C23 C24 1.506(6) C24 C25 1.389(5) C24 C30 1.415(6) C25 C26 1.383(7) C26 C27 1.513(6) C26 C28 1.384(7) C28 C29 1.389(6) C29 C30 1.409(6) C29 C31 1.511(6) C32 C33 1.507(8) C33 C34 1.389(6) C33 C40 1.416(6) C34 C35 1.380(7) C35 C36 1.514(6) C35 C37 1.378(6) C37 C38 1.403(6) C38 C39 1.515(6) C38 C40 1.410(6)