#------------------------------------------------------------------------------ #$Date: 2020-02-25 04:07:18 +0200 (Tue, 25 Feb 2020) $ #$Revision: 248427 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557373.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_1557373 loop_ _publ_author_name 'Xu, Niansheng' 'Zheng, Aibin' 'Wei, Yuefang' 'Yuan, Yi' 'Zhang, Jing' 'Lei, Ming' 'Wang, Peng' _publ_section_title ; D-\p-D molecular semiconductors for perovskite solar cells: the superior role of helical versus planar \p-linker ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D0SC00362J _journal_year 2020 _chemical_formula_moiety 'C48 H36 N2 O4 S' _chemical_formula_sum 'C48 H36 N2 O4 S' _chemical_formula_weight 736.85 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-05-31 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-08-24 deposited with the CCDC. 2020-02-24 downloaded from the CCDC. ; _cell_angle_alpha 99.6290(10) _cell_angle_beta 101.0490(10) _cell_angle_gamma 97.5620(10) _cell_formula_units_Z 2 _cell_length_a 9.2973(3) _cell_length_b 11.5371(4) _cell_length_c 17.8524(6) _cell_measurement_reflns_used 9425 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 26.34 _cell_measurement_theta_min 2.65 _cell_volume 1826.25(11) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _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 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 169.99 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_unetI/netI 0.0314 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 21478 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.373 _diffrn_reflns_theta_min 2.265 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.140 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6906 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1023 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.9265. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.340 _exptl_crystal_description plate _exptl_crystal_F_000 772 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.456 _refine_diff_density_min -0.295 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 500 _refine_ls_number_reflns 7441 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0566 _refine_ls_R_factor_gt 0.0453 _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^)+(0.0566P)^2^+0.9892P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1154 _refine_ls_wR_factor_ref 0.1241 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6128 _reflns_number_total 7441 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00362j2.cif _cod_data_source_block 190530_a_25_0m _cod_database_code 1557373 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.985 _shelx_estimated_absorpt_t_min 0.959 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C9(H9), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47) 2.b Idealised Me refined as rotating group: C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B, H48C) ; _shelx_res_file ; TITL 190530_a_25_0m_a.res in P-1 190530_a_25_0m.res created by SHELXL-2016/6 at 12:59:02 on 31-May-2019 REM Old TITL 190530_A_25_0m in P-1 REM SHELXT solution in P-1 REM R1 0.140, Rweak 0.007, Alpha 0.060, Orientation as input REM Formula found by SHELXT: C48 N6 S CELL 0.71073 9.2973 11.5371 17.8524 99.629 101.049 97.562 ZERR 2 0.0003 0.0004 0.0006 0.001 0.001 0.001 LATT 1 SFAC C H N O S UNIT 96 72 4 8 2 L.S. 4 0 0 PLAN 20 SIZE 0.11 0.23 0.3 TEMP -103.16 BOND $H htab list 4 fmap 2 53 acta REM REM REM WGHT 0.056600 0.989200 FVAR 0.37144 S1 5 0.617082 0.379934 0.422741 11.00000 0.02284 0.04302 = 0.02954 0.01097 0.00546 0.00318 O1 4 -0.274880 0.399062 0.661083 11.00000 0.06069 0.04562 = 0.08738 0.01673 0.05097 0.02172 O2 4 0.523321 -0.080666 0.691402 11.00000 0.06255 0.04567 = 0.05185 0.01485 0.00302 0.02523 O3 4 0.846263 0.918286 0.150490 11.00000 0.11278 0.02616 = 0.07054 0.00776 0.04672 0.00333 O4 4 0.792338 0.067908 -0.062808 11.00000 0.07262 0.04073 = 0.04198 0.00144 0.02453 0.01885 N1 3 0.174027 0.206731 0.541759 11.00000 0.03122 0.04323 = 0.03281 0.01710 0.01609 0.01459 N2 3 0.639877 0.437667 0.135155 11.00000 0.03500 0.02963 = 0.03658 0.00948 0.02019 0.00661 C1 1 0.434156 0.331612 0.430573 11.00000 0.02441 0.02921 = 0.03152 0.00694 0.00878 0.00540 C2 1 0.378764 0.295471 0.492780 11.00000 0.03107 0.03388 = 0.02837 0.00907 0.01012 0.00835 AFIX 43 H2 2 0.443845 0.299689 0.541543 11.00000 -1.20000 AFIX 0 C3 1 0.228124 0.253763 0.481695 11.00000 0.03187 0.03085 = 0.02781 0.00923 0.01335 0.01075 C4 1 0.124155 0.250507 0.409531 11.00000 0.02841 0.02803 = 0.02960 0.00817 0.01176 0.00902 C5 1 0.182009 0.289664 0.348186 11.00000 0.02675 0.02382 = 0.02807 0.00582 0.00949 0.00824 C6 1 0.336589 0.327528 0.361757 11.00000 0.02612 0.02481 = 0.02857 0.00704 0.01021 0.00764 C7 1 0.403601 0.359802 0.302342 11.00000 0.02520 0.02500 = 0.02907 0.00708 0.00865 0.00669 C8 1 0.556250 0.391098 0.324761 11.00000 0.02674 0.03080 = 0.02899 0.00758 0.00775 0.00692 C9 1 0.636982 0.419976 0.268745 11.00000 0.02316 0.03198 = 0.03620 0.01046 0.01012 0.00564 AFIX 43 H9 2 0.741989 0.443192 0.282608 11.00000 -1.20000 AFIX 0 C10 1 0.559687 0.413636 0.193563 11.00000 0.02985 0.02778 = 0.03203 0.00801 0.01431 0.00754 C11 1 0.399965 0.382297 0.170222 11.00000 0.02809 0.02711 = 0.02943 0.00786 0.01037 0.00796 C12 1 0.321666 0.355533 0.227670 11.00000 0.02875 0.02316 = 0.02670 0.00674 0.00962 0.00878 C13 1 -0.030517 0.210068 0.394574 11.00000 0.02909 0.03651 = 0.03566 0.01122 0.01386 0.00635 AFIX 43 H13 2 -0.073637 0.179495 0.432920 11.00000 -1.20000 AFIX 0 C14 1 -0.119058 0.215103 0.323926 11.00000 0.02168 0.04372 = 0.04212 0.01084 0.00932 0.00370 AFIX 43 H14 2 -0.223511 0.190703 0.315377 11.00000 -1.20000 AFIX 0 C15 1 -0.059306 0.255272 0.264198 11.00000 0.02347 0.03702 = 0.03219 0.00585 0.00050 0.00944 AFIX 43 H15 2 -0.123703 0.258413 0.216613 11.00000 -1.20000 AFIX 0 C16 1 0.091578 0.289975 0.274275 11.00000 0.02669 0.02623 = 0.02924 0.00700 0.00847 0.00803 C17 1 0.162802 0.322985 0.211297 11.00000 0.02878 0.02564 = 0.02846 0.00674 0.01017 0.00851 C18 1 0.087037 0.320930 0.136275 11.00000 0.02633 0.03847 = 0.03094 0.00910 0.00384 0.00778 AFIX 43 H18 2 -0.018391 0.301471 0.123305 11.00000 -1.20000 AFIX 0 C19 1 0.163738 0.347186 0.079067 11.00000 0.03747 0.04251 = 0.02676 0.01129 0.00480 0.00795 AFIX 43 H19 2 0.108584 0.345094 0.028082 11.00000 -1.20000 AFIX 0 C20 1 0.316243 0.375856 0.094463 11.00000 0.03652 0.03502 = 0.02765 0.01015 0.01176 0.00654 AFIX 43 H20 2 0.365053 0.391282 0.054144 11.00000 -1.20000 AFIX 0 C21 1 0.060678 0.255181 0.573743 11.00000 0.02819 0.03721 = 0.02762 0.00785 0.01109 0.00825 C22 1 0.045024 0.373799 0.575065 11.00000 0.03605 0.03340 = 0.03724 0.00580 0.01534 0.00276 AFIX 43 H22 2 0.112480 0.424310 0.555912 11.00000 -1.20000 AFIX 0 C23 1 -0.068633 0.418286 0.604228 11.00000 0.04650 0.03082 = 0.05147 0.00719 0.02248 0.00914 AFIX 43 H23 2 -0.079818 0.498924 0.604083 11.00000 -1.20000 AFIX 0 C24 1 -0.166147 0.346352 0.633604 11.00000 0.03630 0.03845 = 0.04566 0.00441 0.01989 0.01181 C25 1 -0.151057 0.227801 0.632647 11.00000 0.03333 0.03862 = 0.04203 0.01070 0.01816 0.00620 AFIX 43 H25 2 -0.217481 0.177795 0.652702 11.00000 -1.20000 AFIX 0 C26 1 -0.038360 0.182960 0.602214 11.00000 0.03470 0.03425 = 0.03925 0.01215 0.01586 0.01056 AFIX 43 H26 2 -0.029028 0.101668 0.600893 11.00000 -1.20000 AFIX 0 C27 1 -0.358477 0.335517 0.703653 11.00000 0.04863 0.05352 = 0.08263 0.01645 0.04323 0.01648 AFIX 137 H27A 2 -0.408467 0.258354 0.671128 11.00000 -1.50000 H27B 2 -0.432981 0.381442 0.719349 11.00000 -1.50000 H27C 2 -0.292177 0.322519 0.750114 11.00000 -1.50000 AFIX 0 C28 1 0.259795 0.133890 0.582695 11.00000 0.02732 0.03279 = 0.02921 0.01105 0.01173 0.00629 C29 1 0.292730 0.151794 0.663019 11.00000 0.03608 0.03598 = 0.03151 0.00926 0.01439 0.00959 AFIX 43 H29 2 0.255751 0.213187 0.692314 11.00000 -1.20000 AFIX 0 C30 1 0.379384 0.081059 0.701589 11.00000 0.04089 0.03953 = 0.02784 0.01131 0.00963 0.00729 AFIX 43 H30 2 0.399955 0.093226 0.756810 11.00000 -1.20000 AFIX 0 C31 1 0.435322 -0.006967 0.659096 11.00000 0.03497 0.03164 = 0.04285 0.01352 0.00853 0.00773 C32 1 0.400605 -0.026986 0.578460 11.00000 0.04154 0.03305 = 0.04002 0.00658 0.01649 0.01246 AFIX 43 H32 2 0.437095 -0.088675 0.549146 11.00000 -1.20000 AFIX 0 C33 1 0.313374 0.042393 0.540862 11.00000 0.03739 0.03588 = 0.02892 0.00615 0.01165 0.00666 AFIX 43 H33 2 0.289346 0.027674 0.485570 11.00000 -1.20000 AFIX 0 C34 1 0.576716 -0.052366 0.772268 11.00000 0.08936 0.05367 = 0.05959 0.01584 -0.01373 0.02458 AFIX 137 H34A 2 0.632270 0.029283 0.787321 11.00000 -1.50000 H34B 2 0.642398 -0.107965 0.787950 11.00000 -1.50000 H34C 2 0.492835 -0.058617 0.798107 11.00000 -1.50000 AFIX 0 C35 1 0.699023 0.559479 0.137641 11.00000 0.03565 0.02817 = 0.02725 0.00835 0.01472 0.00713 C36 1 0.847943 0.605277 0.168249 11.00000 0.03581 0.03632 = 0.04722 0.01177 0.01506 0.00824 AFIX 43 H36 2 0.913608 0.554452 0.186307 11.00000 -1.20000 AFIX 0 C37 1 0.902093 0.724589 0.172783 11.00000 0.04407 0.03875 = 0.05079 0.00285 0.02109 -0.00262 AFIX 43 H37 2 1.004393 0.755695 0.193796 11.00000 -1.20000 AFIX 0 C38 1 0.805004 0.798439 0.146219 11.00000 0.07448 0.02745 = 0.03688 0.00541 0.03104 0.00552 C39 1 0.657405 0.752801 0.114418 11.00000 0.06999 0.03691 = 0.03699 0.01385 0.01497 0.02053 AFIX 43 H39 2 0.592123 0.803133 0.095234 11.00000 -1.20000 AFIX 0 C40 1 0.604293 0.634251 0.110388 11.00000 0.04405 0.03851 = 0.03112 0.00918 0.00725 0.01225 AFIX 43 H40 2 0.502129 0.603306 0.088820 11.00000 -1.20000 AFIX 0 C41 1 0.994981 0.970080 0.192171 11.00000 0.10580 0.03466 = 0.13163 -0.01195 0.07560 -0.01628 AFIX 137 H41A 2 1.066048 0.929749 0.168111 11.00000 -1.50000 H41B 2 1.007277 0.960753 0.246482 11.00000 -1.50000 H41C 2 1.013113 1.055085 0.190365 11.00000 -1.50000 AFIX 0 C42 1 0.673677 0.343975 0.084785 11.00000 0.02191 0.03202 = 0.02696 0.00825 0.00585 0.00682 C43 1 0.642190 0.226377 0.094376 11.00000 0.02938 0.03248 = 0.03187 0.00923 0.01062 0.00383 AFIX 43 H43 2 0.593967 0.210261 0.134771 11.00000 -1.20000 AFIX 0 C44 1 0.679289 0.132357 0.046617 11.00000 0.03676 0.02984 = 0.03820 0.00679 0.00914 0.00378 AFIX 43 H44 2 0.658106 0.053340 0.055047 11.00000 -1.20000 AFIX 0 C45 1 0.747354 0.154066 -0.013435 11.00000 0.03715 0.03459 = 0.03035 0.00088 0.00711 0.00864 C46 1 0.775248 0.270218 -0.025578 11.00000 0.03303 0.04412 = 0.02546 0.00876 0.01035 0.00916 AFIX 43 H46 2 0.819128 0.285263 -0.067629 11.00000 -1.20000 AFIX 0 C47 1 0.740024 0.363843 0.022647 11.00000 0.02841 0.03307 = 0.02836 0.01148 0.00730 0.00766 AFIX 43 H47 2 0.760879 0.442599 0.013719 11.00000 -1.20000 AFIX 0 C48 1 0.783831 -0.048030 -0.044643 11.00000 0.07390 0.03935 = 0.05240 0.00406 0.01962 0.02001 AFIX 137 H48A 2 0.826754 -0.099223 -0.080908 11.00000 -1.50000 H48B 2 0.679549 -0.082236 -0.049245 11.00000 -1.50000 H48C 2 0.839334 -0.042421 0.008727 11.00000 -1.50000 AFIX 0 HKLF 4 REM 190530_a_25_0m_a.res in P-1 REM R1 = 0.0453 for 6128 Fo > 4sig(Fo) and 0.0566 for all 7441 data REM 500 parameters refined using 0 restraints END WGHT 0.0566 0.9892 REM Instructions for potential hydrogen bonds EQIV $1 -x+2, -y+1, -z HTAB C41 O4_$1 EQIV $2 x, y-1, z HTAB C48 O3_$2 REM Highest difference peak 0.456, deepest hole -0.295, 1-sigma level 0.047 Q1 1 -0.0054 0.2947 0.2398 11.00000 0.05 0.46 Q2 1 -0.2065 0.4015 0.7159 11.00000 0.05 0.38 Q3 1 0.0593 0.2061 0.3972 11.00000 0.05 0.30 Q4 1 0.1675 0.2401 0.4419 11.00000 0.05 0.28 Q5 1 0.4773 0.3922 0.1804 11.00000 0.05 0.25 Q6 1 0.3029 0.2446 0.4760 11.00000 0.05 0.24 Q7 1 0.4784 0.4021 0.3184 11.00000 0.05 0.24 Q8 1 0.2637 0.3334 0.3550 11.00000 0.05 0.24 Q9 1 0.5910 0.3926 0.3630 11.00000 0.05 0.24 Q10 1 -0.1200 0.3153 0.6685 11.00000 0.05 0.23 Q11 1 -0.0208 0.2153 0.5620 11.00000 0.05 0.23 Q12 1 0.6018 0.3743 0.5183 11.00000 0.05 0.23 Q13 1 0.1366 0.2850 0.3172 11.00000 0.05 0.23 Q14 1 0.3566 0.3659 0.1383 11.00000 0.05 0.23 Q15 1 0.6650 0.3436 0.0378 11.00000 0.05 0.23 Q16 1 0.2420 0.3640 0.2258 11.00000 0.05 0.23 Q17 1 0.7306 0.4214 0.4379 11.00000 0.05 0.22 Q18 1 0.7041 0.1961 -0.0368 11.00000 0.05 0.22 Q19 1 0.5203 0.3623 0.4320 11.00000 0.05 0.22 Q20 1 0.1441 0.2776 0.3785 11.00000 0.05 0.22 ; _shelx_res_checksum 83928 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.61708(5) 0.37993(4) 0.42274(3) 0.03161(12) Uani 1 1 d . . . . . O1 O -0.27488(19) 0.39906(14) 0.66108(11) 0.0582(5) Uani 1 1 d . . . . . O2 O 0.52332(19) -0.08067(14) 0.69140(10) 0.0525(4) Uani 1 1 d . . . . . O3 O 0.8463(2) 0.91829(13) 0.15049(11) 0.0672(5) Uani 1 1 d . . . . . O4 O 0.79234(19) 0.06791(13) -0.06281(9) 0.0501(4) Uani 1 1 d . . . . . N1 N 0.17403(17) 0.20673(14) 0.54176(9) 0.0326(3) Uani 1 1 d . . . . . N2 N 0.63988(17) 0.43767(13) 0.13516(9) 0.0316(3) Uani 1 1 d . . . . . C1 C 0.43416(19) 0.33161(15) 0.43057(11) 0.0278(4) Uani 1 1 d . . . . . C2 C 0.3788(2) 0.29547(16) 0.49278(11) 0.0300(4) Uani 1 1 d . . . . . H2 H 0.443845 0.299689 0.541543 0.036 Uiso 1 1 calc R . . . . C3 C 0.2281(2) 0.25376(16) 0.48169(10) 0.0283(4) Uani 1 1 d . . . . . C4 C 0.12415(19) 0.25051(15) 0.40953(10) 0.0272(4) Uani 1 1 d . . . . . C5 C 0.18201(19) 0.28966(14) 0.34819(10) 0.0253(3) Uani 1 1 d . . . . . C6 C 0.33659(19) 0.32753(14) 0.36176(10) 0.0254(3) Uani 1 1 d . . . . . C7 C 0.40360(18) 0.35980(14) 0.30234(10) 0.0256(3) Uani 1 1 d . . . . . C8 C 0.55625(19) 0.39110(16) 0.32476(10) 0.0282(4) Uani 1 1 d . . . . . C9 C 0.63698(19) 0.41998(16) 0.26874(11) 0.0294(4) Uani 1 1 d . . . . . H9 H 0.741989 0.443192 0.282608 0.035 Uiso 1 1 calc R . . . . C10 C 0.55969(19) 0.41364(15) 0.19356(11) 0.0283(4) Uani 1 1 d . . . . . C11 C 0.39996(19) 0.38230(15) 0.17022(10) 0.0271(4) Uani 1 1 d . . . . . C12 C 0.32167(19) 0.35553(14) 0.22767(10) 0.0251(3) Uani 1 1 d . . . . . C13 C -0.0305(2) 0.21007(17) 0.39457(11) 0.0323(4) Uani 1 1 d . . . . . H13 H -0.073637 0.179495 0.432920 0.039 Uiso 1 1 calc R . . . . C14 C -0.1191(2) 0.21510(18) 0.32393(12) 0.0354(4) Uani 1 1 d . . . . . H14 H -0.223511 0.190703 0.315377 0.042 Uiso 1 1 calc R . . . . C15 C -0.05931(19) 0.25527(16) 0.26420(11) 0.0314(4) Uani 1 1 d . . . . . H15 H -0.123703 0.258413 0.216613 0.038 Uiso 1 1 calc R . . . . C16 C 0.09158(19) 0.28997(15) 0.27428(10) 0.0265(4) Uani 1 1 d . . . . . C17 C 0.16280(19) 0.32298(15) 0.21130(10) 0.0266(4) Uani 1 1 d . . . . . C18 C 0.0870(2) 0.32093(17) 0.13627(11) 0.0318(4) Uani 1 1 d . . . . . H18 H -0.018391 0.301471 0.123305 0.038 Uiso 1 1 calc R . . . . C19 C 0.1637(2) 0.34719(17) 0.07907(11) 0.0352(4) Uani 1 1 d . . . . . H19 H 0.108584 0.345094 0.028082 0.042 Uiso 1 1 calc R . . . . C20 C 0.3162(2) 0.37586(16) 0.09446(11) 0.0319(4) Uani 1 1 d . . . . . H20 H 0.365053 0.391282 0.054144 0.038 Uiso 1 1 calc R . . . . C21 C 0.0607(2) 0.25518(16) 0.57374(10) 0.0299(4) Uani 1 1 d . . . . . C22 C 0.0450(2) 0.37380(17) 0.57506(12) 0.0350(4) Uani 1 1 d . . . . . H22 H 0.112480 0.424310 0.555912 0.042 Uiso 1 1 calc R . . . . C23 C -0.0686(2) 0.41829(18) 0.60423(13) 0.0412(5) Uani 1 1 d . . . . . H23 H -0.079818 0.498924 0.604083 0.049 Uiso 1 1 calc R . . . . C24 C -0.1661(2) 0.34635(18) 0.63360(13) 0.0386(5) Uani 1 1 d . . . . . C25 C -0.1511(2) 0.22780(17) 0.63265(12) 0.0363(4) Uani 1 1 d . . . . . H25 H -0.217481 0.177795 0.652702 0.044 Uiso 1 1 calc R . . . . C26 C -0.0384(2) 0.18296(17) 0.60221(12) 0.0340(4) Uani 1 1 d . . . . . H26 H -0.029028 0.101668 0.600893 0.041 Uiso 1 1 calc R . . . . C27 C -0.3585(3) 0.3355(2) 0.70365(17) 0.0565(7) Uani 1 1 d . . . . . H27A H -0.408467 0.258354 0.671128 0.085 Uiso 1 1 calc GR . . . . H27B H -0.432981 0.381442 0.719349 0.085 Uiso 1 1 calc GR . . . . H27C H -0.292177 0.322519 0.750114 0.085 Uiso 1 1 calc GR . . . . C28 C 0.25980(19) 0.13389(16) 0.58270(10) 0.0283(4) Uani 1 1 d . . . . . C29 C 0.2927(2) 0.15179(17) 0.66302(11) 0.0329(4) Uani 1 1 d . . . . . H29 H 0.255751 0.213187 0.692314 0.040 Uiso 1 1 calc R . . . . C30 C 0.3794(2) 0.08106(17) 0.70159(11) 0.0352(4) Uani 1 1 d . . . . . H30 H 0.399955 0.093226 0.756810 0.042 Uiso 1 1 calc R . . . . C31 C 0.4353(2) -0.00697(17) 0.65910(12) 0.0356(4) Uani 1 1 d . . . . . C32 C 0.4006(2) -0.02699(17) 0.57846(12) 0.0367(4) Uani 1 1 d . . . . . H32 H 0.437095 -0.088675 0.549146 0.044 Uiso 1 1 calc R . . . . C33 C 0.3134(2) 0.04239(17) 0.54086(11) 0.0334(4) Uani 1 1 d . . . . . H33 H 0.289346 0.027674 0.485570 0.040 Uiso 1 1 calc R . . . . C34 C 0.5767(4) -0.0524(2) 0.77227(16) 0.0699(8) Uani 1 1 d . . . . . H34A H 0.632270 0.029283 0.787321 0.105 Uiso 1 1 calc GR . . . . H34B H 0.642398 -0.107965 0.787950 0.105 Uiso 1 1 calc GR . . . . H34C H 0.492835 -0.058617 0.798107 0.105 Uiso 1 1 calc GR . . . . C35 C 0.6990(2) 0.55948(15) 0.13764(10) 0.0288(4) Uani 1 1 d . . . . . C36 C 0.8479(2) 0.60528(18) 0.16825(12) 0.0383(4) Uani 1 1 d . . . . . H36 H 0.913608 0.554452 0.186307 0.046 Uiso 1 1 calc R . . . . C37 C 0.9021(2) 0.72459(18) 0.17278(13) 0.0447(5) Uani 1 1 d . . . . . H37 H 1.004393 0.755695 0.193796 0.054 Uiso 1 1 calc R . . . . C38 C 0.8050(3) 0.79844(17) 0.14622(12) 0.0441(5) Uani 1 1 d . . . . . C39 C 0.6574(3) 0.75280(19) 0.11442(13) 0.0457(5) Uani 1 1 d . . . . . H39 H 0.592123 0.803133 0.095234 0.055 Uiso 1 1 calc R . . . . C40 C 0.6043(2) 0.63425(18) 0.11039(11) 0.0373(4) Uani 1 1 d . . . . . H40 H 0.502129 0.603306 0.088820 0.045 Uiso 1 1 calc R . . . . C41 C 0.9950(4) 0.9701(2) 0.1922(2) 0.0899(12) Uani 1 1 d . . . . . H41A H 1.066048 0.929749 0.168111 0.135 Uiso 1 1 calc GR . . . . H41B H 1.007277 0.960753 0.246482 0.135 Uiso 1 1 calc GR . . . . H41C H 1.013113 1.055085 0.190365 0.135 Uiso 1 1 calc GR . . . . C42 C 0.67368(18) 0.34398(15) 0.08479(10) 0.0264(4) Uani 1 1 d . . . . . C43 C 0.6422(2) 0.22638(16) 0.09438(11) 0.0305(4) Uani 1 1 d . . . . . H43 H 0.593967 0.210261 0.134771 0.037 Uiso 1 1 calc R . . . . C44 C 0.6793(2) 0.13236(17) 0.04662(12) 0.0350(4) Uani 1 1 d . . . . . H44 H 0.658106 0.053340 0.055047 0.042 Uiso 1 1 calc R . . . . C45 C 0.7474(2) 0.15407(17) -0.01343(11) 0.0345(4) Uani 1 1 d . . . . . C46 C 0.7752(2) 0.27022(17) -0.02558(11) 0.0332(4) Uani 1 1 d . . . . . H46 H 0.819128 0.285263 -0.067629 0.040 Uiso 1 1 calc R . . . . C47 C 0.74002(19) 0.36384(16) 0.02265(10) 0.0289(4) Uani 1 1 d . . . . . H47 H 0.760879 0.442599 0.013719 0.035 Uiso 1 1 calc R . . . . C48 C 0.7838(3) -0.0480(2) -0.04464(15) 0.0540(6) Uani 1 1 d . . . . . H48A H 0.826754 -0.099223 -0.080908 0.081 Uiso 1 1 calc GR . . . . H48B H 0.679549 -0.082236 -0.049245 0.081 Uiso 1 1 calc GR . . . . H48C H 0.839334 -0.042421 0.008727 0.081 Uiso 1 1 calc GR . . . . 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 0.0228(2) 0.0430(3) 0.0295(2) 0.01097(19) 0.00546(17) 0.00318(18) O1 0.0607(10) 0.0456(9) 0.0874(13) 0.0167(8) 0.0510(10) 0.0217(8) O2 0.0625(10) 0.0457(8) 0.0519(10) 0.0149(7) 0.0030(8) 0.0252(8) O3 0.1128(16) 0.0262(7) 0.0705(12) 0.0078(7) 0.0467(11) 0.0033(9) O4 0.0726(11) 0.0407(8) 0.0420(9) 0.0014(7) 0.0245(8) 0.0188(7) N1 0.0312(8) 0.0432(9) 0.0328(8) 0.0171(7) 0.0161(7) 0.0146(7) N2 0.0350(8) 0.0296(8) 0.0366(9) 0.0095(6) 0.0202(7) 0.0066(6) C1 0.0244(8) 0.0292(8) 0.0315(9) 0.0069(7) 0.0088(7) 0.0054(7) C2 0.0311(9) 0.0339(9) 0.0284(9) 0.0091(7) 0.0101(7) 0.0084(7) C3 0.0319(9) 0.0308(9) 0.0278(9) 0.0092(7) 0.0134(7) 0.0108(7) C4 0.0284(9) 0.0280(8) 0.0296(9) 0.0082(7) 0.0118(7) 0.0090(7) C5 0.0268(8) 0.0238(8) 0.0281(9) 0.0058(7) 0.0095(7) 0.0082(6) C6 0.0261(8) 0.0248(8) 0.0286(9) 0.0070(7) 0.0102(7) 0.0076(6) C7 0.0252(8) 0.0250(8) 0.0291(9) 0.0071(7) 0.0087(7) 0.0067(6) C8 0.0267(9) 0.0308(9) 0.0290(9) 0.0076(7) 0.0077(7) 0.0069(7) C9 0.0232(8) 0.0320(9) 0.0362(10) 0.0105(8) 0.0101(7) 0.0056(7) C10 0.0298(9) 0.0278(8) 0.0320(9) 0.0080(7) 0.0143(7) 0.0075(7) C11 0.0281(9) 0.0271(8) 0.0294(9) 0.0079(7) 0.0104(7) 0.0080(7) C12 0.0287(9) 0.0232(8) 0.0267(9) 0.0067(7) 0.0096(7) 0.0088(6) C13 0.0291(9) 0.0365(10) 0.0357(10) 0.0112(8) 0.0139(8) 0.0063(7) C14 0.0217(8) 0.0437(11) 0.0421(11) 0.0108(9) 0.0093(8) 0.0037(8) C15 0.0235(8) 0.0370(9) 0.0322(10) 0.0059(8) 0.0005(7) 0.0094(7) C16 0.0267(8) 0.0262(8) 0.0292(9) 0.0070(7) 0.0085(7) 0.0080(7) C17 0.0288(9) 0.0256(8) 0.0285(9) 0.0067(7) 0.0102(7) 0.0085(7) C18 0.0263(9) 0.0385(10) 0.0309(10) 0.0091(8) 0.0038(7) 0.0078(7) C19 0.0375(10) 0.0425(10) 0.0268(9) 0.0113(8) 0.0048(8) 0.0079(8) C20 0.0365(10) 0.0350(9) 0.0277(9) 0.0101(8) 0.0118(8) 0.0065(8) C21 0.0282(9) 0.0372(9) 0.0276(9) 0.0078(7) 0.0111(7) 0.0083(7) C22 0.0360(10) 0.0334(9) 0.0372(10) 0.0058(8) 0.0153(8) 0.0028(8) C23 0.0465(12) 0.0308(10) 0.0515(13) 0.0072(9) 0.0225(10) 0.0091(8) C24 0.0363(10) 0.0384(10) 0.0457(12) 0.0044(9) 0.0199(9) 0.0118(8) C25 0.0333(10) 0.0386(10) 0.0420(11) 0.0107(9) 0.0182(8) 0.0062(8) C26 0.0347(10) 0.0342(9) 0.0392(11) 0.0122(8) 0.0159(8) 0.0106(8) C27 0.0486(13) 0.0535(13) 0.0826(19) 0.0165(13) 0.0432(13) 0.0165(11) C28 0.0273(9) 0.0328(9) 0.0292(9) 0.0110(7) 0.0117(7) 0.0063(7) C29 0.0361(10) 0.0360(10) 0.0315(10) 0.0093(8) 0.0144(8) 0.0096(8) C30 0.0409(11) 0.0395(10) 0.0278(9) 0.0113(8) 0.0096(8) 0.0073(8) C31 0.0350(10) 0.0316(9) 0.0429(11) 0.0135(8) 0.0085(8) 0.0077(8) C32 0.0415(11) 0.0331(9) 0.0400(11) 0.0066(8) 0.0165(9) 0.0125(8) C33 0.0374(10) 0.0359(10) 0.0289(10) 0.0061(8) 0.0117(8) 0.0067(8) C34 0.089(2) 0.0537(15) 0.0596(17) 0.0158(13) -0.0137(15) 0.0246(14) C35 0.0356(9) 0.0282(8) 0.0272(9) 0.0083(7) 0.0147(7) 0.0071(7) C36 0.0358(10) 0.0363(10) 0.0472(12) 0.0118(9) 0.0151(9) 0.0082(8) C37 0.0441(12) 0.0387(11) 0.0508(13) 0.0028(9) 0.0211(10) -0.0026(9) C38 0.0745(16) 0.0274(9) 0.0369(11) 0.0054(8) 0.0310(11) 0.0055(10) C39 0.0700(15) 0.0369(11) 0.0370(11) 0.0138(9) 0.0150(10) 0.0205(10) C40 0.0441(11) 0.0385(10) 0.0311(10) 0.0092(8) 0.0072(8) 0.0123(9) C41 0.106(3) 0.0347(13) 0.132(3) -0.0120(15) 0.076(2) -0.0163(15) C42 0.0219(8) 0.0320(9) 0.0270(9) 0.0083(7) 0.0059(7) 0.0068(7) C43 0.0294(9) 0.0325(9) 0.0319(9) 0.0092(7) 0.0106(7) 0.0038(7) C44 0.0368(10) 0.0298(9) 0.0382(11) 0.0068(8) 0.0091(8) 0.0038(8) C45 0.0372(10) 0.0346(10) 0.0304(10) 0.0009(8) 0.0071(8) 0.0086(8) C46 0.0330(10) 0.0441(10) 0.0255(9) 0.0088(8) 0.0104(7) 0.0092(8) C47 0.0284(9) 0.0331(9) 0.0284(9) 0.0115(7) 0.0073(7) 0.0077(7) C48 0.0739(17) 0.0393(11) 0.0524(14) 0.0041(10) 0.0196(12) 0.0200(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 S1 C8 91.63(8) . . ? C24 O1 C27 117.11(17) . . ? C31 O2 C34 116.99(18) . . ? C38 O3 C41 116.5(2) . . ? C45 O4 C48 117.03(17) . . ? C3 N1 C21 120.33(14) . . ? C3 N1 C28 118.33(14) . . ? C21 N1 C28 119.35(14) . . ? C35 N2 C10 117.31(14) . . ? C42 N2 C10 120.32(14) . . ? C42 N2 C35 121.89(14) . . ? C2 C1 S1 130.83(14) . . ? C6 C1 S1 110.17(13) . . ? C6 C1 C2 118.96(16) . . ? C1 C2 H2 120.5 . . ? C3 C2 C1 119.00(17) . . ? C3 C2 H2 120.5 . . ? N1 C3 C4 118.48(15) . . ? C2 C3 N1 119.10(16) . . ? C2 C3 C4 122.34(16) . . ? C5 C4 C3 117.66(15) . . ? C13 C4 C3 125.26(16) . . ? C13 C4 C5 117.07(16) . . ? C4 C5 C16 123.08(15) . . ? C6 C5 C4 117.61(16) . . ? C6 C5 C16 119.30(16) . . ? C1 C6 C5 124.38(16) . . ? C1 C6 C7 114.52(15) . . ? C7 C6 C5 121.05(16) . . ? C8 C7 C6 113.54(16) . . ? C8 C7 C12 124.29(16) . . ? C12 C7 C6 122.13(15) . . ? C7 C8 S1 110.12(13) . . ? C7 C8 C9 118.74(16) . . ? C9 C8 S1 131.07(14) . . ? C8 C9 H9 120.7 . . ? C10 C9 C8 118.55(16) . . ? C10 C9 H9 120.7 . . ? N2 C10 C11 117.75(16) . . ? C9 C10 N2 119.45(16) . . ? C9 C10 C11 122.79(16) . . ? C12 C11 C10 117.51(16) . . ? C20 C11 C10 124.80(16) . . ? C20 C11 C12 117.69(16) . . ? C7 C12 C11 118.10(15) . . ? C7 C12 C17 119.37(15) . . ? C11 C12 C17 122.53(16) . . ? C4 C13 H13 120.1 . . ? C14 C13 C4 119.76(17) . . ? C14 C13 H13 120.1 . . ? C13 C14 H14 119.0 . . ? C13 C14 C15 122.09(16) . . ? C15 C14 H14 119.0 . . ? C14 C15 H15 119.8 . . ? C16 C15 C14 120.49(17) . . ? C16 C15 H15 119.8 . . ? C5 C16 C17 119.48(15) . . ? C15 C16 C5 117.37(16) . . ? C15 C16 C17 123.12(16) . . ? C12 C17 C16 118.52(15) . . ? C18 C17 C12 116.87(16) . . ? C18 C17 C16 124.56(16) . . ? C17 C18 H18 119.5 . . ? C17 C18 C19 120.92(17) . . ? C19 C18 H18 119.5 . . ? C18 C19 H19 119.0 . . ? C20 C19 C18 122.09(17) . . ? C20 C19 H19 119.0 . . ? C11 C20 H20 120.1 . . ? C19 C20 C11 119.85(17) . . ? C19 C20 H20 120.1 . . ? C22 C21 N1 120.97(16) . . ? C26 C21 N1 119.86(16) . . ? C26 C21 C22 119.14(16) . . ? C21 C22 H22 119.9 . . ? C23 C22 C21 120.12(18) . . ? C23 C22 H22 119.9 . . ? C22 C23 H23 119.7 . . ? C22 C23 C24 120.59(18) . . ? C24 C23 H23 119.7 . . ? O1 C24 C23 116.00(18) . . ? O1 C24 C25 124.36(18) . . ? C23 C24 C25 119.63(17) . . ? C24 C25 H25 120.2 . . ? C26 C25 C24 119.62(18) . . ? C26 C25 H25 120.2 . . ? C21 C26 C25 120.88(18) . . ? C21 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? O1 C27 H27A 109.5 . . ? O1 C27 H27B 109.5 . . ? O1 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 N1 122.03(16) . . ? C29 C28 C33 118.63(17) . . ? C33 C28 N1 119.34(16) . . ? C28 C29 H29 119.6 . . ? C28 C29 C30 120.87(17) . . ? C30 C29 H29 119.6 . . ? C29 C30 H30 120.2 . . ? C31 C30 C29 119.62(18) . . ? C31 C30 H30 120.2 . . ? O2 C31 C30 124.28(18) . . ? O2 C31 C32 115.82(17) . . ? C30 C31 C32 119.88(17) . . ? C31 C32 H32 120.0 . . ? C33 C32 C31 120.04(17) . . ? C33 C32 H32 120.0 . . ? C28 C33 H33 119.5 . . ? C32 C33 C28 120.91(18) . . ? C32 C33 H33 119.5 . . ? O2 C34 H34A 109.5 . . ? O2 C34 H34B 109.5 . . ? O2 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 N2 121.42(16) . . ? C36 C35 C40 119.24(17) . . ? C40 C35 N2 119.32(17) . . ? C35 C36 H36 119.7 . . ? C35 C36 C37 120.58(19) . . ? C37 C36 H36 119.7 . . ? C36 C37 H37 120.3 . . ? C36 C37 C38 119.3(2) . . ? C38 C37 H37 120.3 . . ? O3 C38 C37 123.9(2) . . ? O3 C38 C39 115.8(2) . . ? C39 C38 C37 120.30(18) . . ? C38 C39 H39 120.0 . . ? C38 C39 C40 120.0(2) . . ? C40 C39 H39 120.0 . . ? C35 C40 H40 119.7 . . ? C39 C40 C35 120.5(2) . . ? C39 C40 H40 119.7 . . ? O3 C41 H41A 109.5 . . ? O3 C41 H41B 109.5 . . ? O3 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? N2 C42 C47 121.65(15) . . ? C43 C42 N2 120.92(16) . . ? C43 C42 C47 117.43(16) . . ? C42 C43 H43 119.1 . . ? C44 C43 C42 121.89(17) . . ? C44 C43 H43 119.1 . . ? C43 C44 H44 120.1 . . ? C45 C44 C43 119.79(17) . . ? C45 C44 H44 120.1 . . ? O4 C45 C44 124.50(17) . . ? O4 C45 C46 116.30(17) . . ? C44 C45 C46 119.20(17) . . ? C45 C46 H46 119.6 . . ? C47 C46 C45 120.90(17) . . ? C47 C46 H46 119.6 . . ? C42 C47 H47 119.6 . . ? C46 C47 C42 120.74(16) . . ? C46 C47 H47 119.6 . . ? O4 C48 H48A 109.5 . . ? O4 C48 H48B 109.5 . . ? O4 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C1 1.7580(17) . ? S1 C8 1.7639(18) . ? O1 C24 1.373(2) . ? O1 C27 1.408(3) . ? O2 C31 1.375(2) . ? O2 C34 1.401(3) . ? O3 C38 1.371(2) . ? O3 C41 1.436(4) . ? O4 C45 1.377(2) . ? O4 C48 1.424(3) . ? N1 C3 1.424(2) . ? N1 C21 1.424(2) . ? N1 C28 1.426(2) . ? N2 C10 1.435(2) . ? N2 C35 1.430(2) . ? N2 C42 1.396(2) . ? C1 C2 1.411(2) . ? C1 C6 1.370(2) . ? C2 H2 0.9500 . ? C2 C3 1.384(3) . ? C3 C4 1.447(2) . ? C4 C5 1.421(2) . ? C4 C13 1.411(2) . ? C5 C6 1.407(2) . ? C5 C16 1.423(2) . ? C6 C7 1.406(2) . ? C7 C8 1.380(2) . ? C7 C12 1.392(2) . ? C8 C9 1.417(2) . ? C9 H9 0.9500 . ? C9 C10 1.381(3) . ? C10 C11 1.442(2) . ? C11 C12 1.418(2) . ? C11 C20 1.410(3) . ? C12 C17 1.435(2) . ? C13 H13 0.9500 . ? C13 C14 1.382(3) . ? C14 H14 0.9500 . ? C14 C15 1.409(3) . ? C15 H15 0.9500 . ? C15 C16 1.375(2) . ? C16 C17 1.487(2) . ? C17 C18 1.383(2) . ? C18 H18 0.9500 . ? C18 C19 1.403(3) . ? C19 H19 0.9500 . ? C19 C20 1.376(3) . ? C20 H20 0.9500 . ? C21 C22 1.392(3) . ? C21 C26 1.385(3) . ? C22 H22 0.9500 . ? C22 C23 1.384(3) . ? C23 H23 0.9500 . ? C23 C24 1.384(3) . ? C24 C25 1.391(3) . ? C25 H25 0.9500 . ? C25 C26 1.388(3) . ? C26 H26 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.382(3) . ? C28 C33 1.392(2) . ? C29 H29 0.9500 . ? C29 C30 1.392(3) . ? C30 H30 0.9500 . ? C30 C31 1.382(3) . ? C31 C32 1.386(3) . ? C32 H32 0.9500 . ? C32 C33 1.375(3) . ? C33 H33 0.9500 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.384(3) . ? C35 C40 1.390(3) . ? C36 H36 0.9500 . ? C36 C37 1.385(3) . ? C37 H37 0.9500 . ? C37 C38 1.393(3) . ? C38 C39 1.376(3) . ? C39 H39 0.9500 . ? C39 C40 1.377(3) . ? C40 H40 0.9500 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.396(2) . ? C42 C47 1.405(2) . ? C43 H43 0.9500 . ? C43 C44 1.387(3) . ? C44 H44 0.9500 . ? C44 C45 1.386(3) . ? C45 C46 1.392(3) . ? C46 H46 0.9500 . ? C46 C47 1.380(3) . ? C47 H47 0.9500 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ?