#------------------------------------------------------------------------------ #$Date: 2021-12-03 03:36:38 +0200 (Fri, 03 Dec 2021) $ #$Revision: 270996 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/84/7158425.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_7158425 loop_ _publ_author_name 'Sartucci, Jenna L.' 'Maity, Arindam' 'Mohanan, Manikandan' 'Bertke, Jeffery A.' 'Kertesz, Miklos' 'Gavvalapalli, Nagarjuna' _publ_section_title ; Molecular Tetrominoes: Selective Masking of Donor pi-face to Control Configuration of Donor-Acceptor Complex ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D1OB02293H _journal_year 2021 _chemical_formula_moiety 'C50 H54 S4' _chemical_formula_sum 'C50 H54 S4' _chemical_formula_weight 783.17 _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 intrinsic _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-05-25 deposited with the CCDC. 2021-11-26 downloaded from the CCDC. ; _cell_angle_alpha 76.378(12) _cell_angle_beta 89.717(12) _cell_angle_gamma 89.993(13) _cell_formula_units_Z 2 _cell_length_a 9.185(7) _cell_length_b 12.053(9) _cell_length_c 19.519(14) _cell_measurement_reflns_used 1321 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 15.88 _cell_measurement_theta_min 2.82 _cell_volume 2100(3) _computing_cell_refinement 'SAINT V8.37A (Bruker, 2005)' _computing_data_collection 'APEX3 V2016.5-0 (Bruker, 2016)' _computing_data_reduction ; SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) ; _computing_molecular_graphics 'SHELXLE v932 (Hubschle, 2011)' _computing_publication_material 'XCIF V2014-2 (Bruker, 2014)' _computing_structure_refinement 'SHELX-2018-3 (Sheldrick, 2015)' _computing_structure_solution 'SHELX-2014-5 (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'Bruker APEX DUO/ApexII CCD' _diffrn_measurement_method 'profile data from \f and \w scans' _diffrn_radiation_monochromator 'multilayer mirrors' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.2698 _diffrn_reflns_av_unetI/netI 0.2335 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _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 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 35103 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.348 _diffrn_reflns_theta_min 2.147 _exptl_absorpt_coefficient_mu 0.261 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.5612 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2016/2 (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.239 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 836 _exptl_crystal_size_max 0.330 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.034 _refine_diff_density_max 0.449 _refine_diff_density_min -0.554 _refine_diff_density_rms 0.097 _refine_ls_extinction_coef 0.021(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 489 _refine_ls_number_reflns 7687 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.2140 _refine_ls_R_factor_gt 0.1047 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2080 _refine_ls_wR_factor_ref 0.2547 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3703 _reflns_number_total 7687 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ob02293h3.cif _cod_data_source_block 1_a_pl _cod_database_code 7158425 _shelx_shelxl_version_number 2018/3 _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_min 0.919 _shelx_estimated_absorpt_t_max 0.991 _shelx_res_file ; TITL 1_a.res in P1 New:P-1 1_a_pl.res created by SHELXL-2018/3 at 09:07:57 on 30-Oct-2019 CELL 0.71073 9.1850 12.0530 19.5190 76.378 89.717 89.993 ZERR 2 0.0070 0.0090 0.0140 0.012 0.012 0.013 LATT 1 SFAC C H S UNIT 100 108 8 SIZE 0.034 0.13 0.33 LIST 4 TEMP -173 L.S. 20 FMAP 2 PLAN 20 ACTA CONF SHEL 999 0.83 OMIT 0 1 1 OMIT 0 0 1 OMIT 0 1 0 BOND $H TWIN 1 0 0 0 -1 0 0 0 -1 WGHT 0.100000 EXTI 0.021337 BASF 0.33047 FVAR 0.70717 S1 3 0.890066 0.106934 0.189902 11.00000 0.03902 0.03142 = 0.04841 -0.01709 -0.00222 0.00506 S2 3 0.808147 0.542439 0.328812 11.00000 0.04772 0.02932 = 0.05971 -0.02270 -0.00447 0.00269 S3 3 -0.294969 0.404339 0.688527 11.00000 0.04039 0.02891 = 0.06189 -0.01203 -0.00626 0.00278 S4 3 -0.391561 -0.137809 0.809875 11.00000 0.03778 0.02892 = 0.05465 -0.01766 -0.00206 0.00101 C1 1 0.977124 0.144894 0.318180 11.00000 0.03098 0.02433 = 0.04200 -0.00731 -0.00913 0.00976 C2 1 0.606917 0.428767 0.095429 11.00000 0.05022 0.04922 = 0.06050 -0.02347 -0.01610 0.01384 AFIX 13 H2 2 0.515470 0.413691 0.071528 11.00000 -1.20000 AFIX 0 C3 1 0.845605 0.138265 0.354801 11.00000 0.03100 0.02130 = 0.04111 -0.00598 -0.00865 -0.00037 AFIX 43 H3 2 0.783291 0.074498 0.357368 11.00000 -1.20000 AFIX 0 C4 1 0.803822 0.226171 0.388385 11.00000 0.03244 0.02995 = 0.02847 -0.00472 -0.00241 0.00179 C5 1 0.895576 0.319731 0.384044 11.00000 0.02970 0.03488 = 0.02938 -0.01534 0.00096 0.00032 C6 1 1.035706 0.317394 0.355220 11.00000 0.04843 0.03453 = 0.03356 -0.00739 0.00124 -0.00552 AFIX 43 H6 2 1.103566 0.375662 0.357934 11.00000 -1.20000 AFIX 0 C7 1 1.077345 0.229143 0.322078 11.00000 0.03698 0.03857 = 0.04868 -0.01460 -0.00684 0.00815 AFIX 43 H7 2 1.172408 0.227879 0.302881 11.00000 -1.20000 AFIX 0 C8 1 1.002903 0.066958 0.269409 11.00000 0.03544 0.03318 = 0.03953 -0.02073 -0.00392 0.00499 AFIX 23 H8A 2 0.980222 -0.012564 0.294522 11.00000 -1.20000 H8B 2 1.106916 0.070301 0.255524 11.00000 -1.20000 AFIX 0 C9 1 0.539620 0.217478 0.445383 11.00000 0.02879 0.03243 = 0.04691 -0.01195 0.00153 -0.00416 C10 1 0.847052 0.427102 0.405284 11.00000 0.04316 0.04152 = 0.04671 -0.02555 -0.00173 -0.00372 AFIX 23 H10A 2 0.924426 0.451781 0.433587 11.00000 -1.20000 H10B 2 0.758612 0.410231 0.435127 11.00000 -1.20000 AFIX 0 C11 1 0.961320 0.247522 0.146875 11.00000 0.04753 0.02847 = 0.03290 -0.00780 -0.00566 -0.00823 AFIX 23 H11A 2 1.047470 0.263063 0.173448 11.00000 -1.20000 H11B 2 0.994945 0.245200 0.098966 11.00000 -1.20000 AFIX 0 C12 1 -0.529618 0.209129 0.653028 11.00000 0.03933 0.03040 = 0.03963 -0.01177 -0.01618 0.00876 AFIX 43 H12 2 -0.597533 0.269400 0.650477 11.00000 -1.20000 AFIX 0 C13 1 0.854340 0.347553 0.140370 11.00000 0.05059 0.03047 = 0.05226 -0.01344 0.00072 0.00106 C14 1 0.811898 0.368412 0.212196 11.00000 0.03314 0.03062 = 0.03642 -0.01134 -0.00197 0.00061 AFIX 23 H14A 2 0.901317 0.381187 0.237406 11.00000 -1.20000 H14B 2 0.763177 0.299308 0.240500 11.00000 -1.20000 AFIX 0 C15 1 -0.570166 0.097357 0.683149 11.00000 0.02940 0.03345 = 0.04433 -0.01489 -0.00517 -0.00036 AFIX 43 H15 2 -0.664268 0.082236 0.703638 11.00000 -1.20000 AFIX 0 C16 1 0.325680 0.301743 0.491066 11.00000 0.03123 0.03273 = 0.04437 -0.01603 -0.00409 0.00220 AFIX 43 H16 2 0.375407 0.372743 0.483430 11.00000 -1.20000 AFIX 0 C17 1 -0.154939 0.163977 0.585830 11.00000 0.03259 0.02766 = 0.04505 -0.01258 0.00094 0.00576 C18 1 0.709610 0.471773 0.206438 11.00000 0.03926 0.02111 = 0.04864 -0.00094 -0.00831 0.00289 C19 1 0.571622 0.446085 0.169030 11.00000 0.03236 0.04367 = 0.05733 -0.01835 -0.01431 0.01323 AFIX 23 H19A 2 0.524545 0.376380 0.197547 11.00000 -1.20000 H19B 2 0.502243 0.510171 0.164855 11.00000 -1.20000 AFIX 0 C20 1 0.713152 0.327163 0.102010 11.00000 0.04390 0.04943 = 0.04620 -0.02293 -0.00491 -0.00088 AFIX 23 H20A 2 0.737900 0.317143 0.054414 11.00000 -1.20000 H20B 2 0.665308 0.256325 0.128561 11.00000 -1.20000 AFIX 0 C21 1 0.927020 0.456911 0.097078 11.00000 0.06206 0.03949 = 0.03777 -0.00863 -0.00059 0.00431 AFIX 23 H21A 2 1.016251 0.472794 0.121383 11.00000 -1.20000 H21B 2 0.955757 0.445464 0.050279 11.00000 -1.20000 AFIX 0 C22 1 0.825349 0.557645 0.087601 11.00000 0.07250 0.03038 = 0.04290 0.00313 -0.00079 -0.00062 AFIX 13 H22 2 0.874682 0.627093 0.058656 11.00000 -1.20000 AFIX 0 C23 1 0.784589 0.578331 0.161335 11.00000 0.05572 0.02190 = 0.06636 -0.00378 -0.01566 -0.00915 AFIX 23 H23A 2 0.873671 0.595392 0.185320 11.00000 -1.20000 H23B 2 0.718437 0.644734 0.155409 11.00000 -1.20000 AFIX 0 C24 1 0.684657 0.535157 0.050869 11.00000 0.08120 0.03924 = 0.06045 -0.00623 -0.01392 0.00860 AFIX 23 H24A 2 0.708043 0.522971 0.003620 11.00000 -1.20000 H24B 2 0.619616 0.602244 0.044753 11.00000 -1.20000 AFIX 0 C25 1 0.665293 0.488341 0.279882 11.00000 0.02917 0.03269 = 0.05056 -0.02327 -0.00738 0.00530 AFIX 23 H25A 2 0.630929 0.414083 0.308832 11.00000 -1.20000 H25B 2 0.582032 0.541872 0.273935 11.00000 -1.20000 AFIX 0 C26 1 0.662018 0.222271 0.420077 11.00000 0.03716 0.02952 = 0.03816 -0.00931 0.00155 0.00137 C27 1 0.394535 0.208558 0.473744 11.00000 0.03026 0.02950 = 0.03721 -0.01913 -0.00236 0.00351 C28 1 0.186771 0.292484 0.519059 11.00000 0.04400 0.03310 = 0.04389 -0.01772 -0.00391 0.00378 AFIX 43 H28 2 0.142105 0.357341 0.529987 11.00000 -1.20000 AFIX 0 C29 1 0.109509 0.187487 0.531794 11.00000 0.03533 0.03702 = 0.02139 -0.00336 0.00289 -0.00205 C30 1 0.180475 0.095076 0.513219 11.00000 0.05021 0.02943 = 0.02900 -0.00446 -0.00365 0.00217 AFIX 43 H30 2 0.131199 0.024133 0.519111 11.00000 -1.20000 AFIX 0 C31 1 0.319853 0.106096 0.486718 11.00000 0.04090 0.03018 = 0.03412 -0.01282 0.00114 -0.00203 AFIX 43 H31 2 0.366532 0.041127 0.476970 11.00000 -1.20000 AFIX 0 C32 1 -0.035660 0.173487 0.560771 11.00000 0.04499 0.04403 = 0.03711 -0.00980 -0.00816 0.01968 C33 1 -0.299208 0.143750 0.617649 11.00000 0.03064 0.04241 = 0.03760 -0.01016 -0.00542 0.00871 C34 1 -0.390241 0.232524 0.626764 11.00000 0.03607 0.03048 = 0.04164 -0.01475 0.00094 0.00778 C35 1 -0.475172 0.006752 0.683883 11.00000 0.03796 0.02495 = 0.03933 -0.01162 -0.00958 -0.00047 C36 1 -0.341394 0.031749 0.648443 11.00000 0.03691 0.02886 = 0.04680 -0.02120 -0.00528 0.00764 AFIX 43 H36 2 -0.277947 -0.029149 0.645343 11.00000 -1.20000 AFIX 0 C37 1 -0.334904 0.355173 0.609338 11.00000 0.03981 0.04670 = 0.03549 0.00132 0.00683 -0.00492 AFIX 23 H37A 2 -0.409277 0.405563 0.581424 11.00000 -1.20000 H37B 2 -0.245589 0.360369 0.580150 11.00000 -1.20000 AFIX 0 C38 1 -0.501560 -0.108464 0.729208 11.00000 0.02768 0.03933 = 0.05203 -0.02172 -0.00567 0.00655 AFIX 23 H38A 2 -0.479025 -0.166213 0.702084 11.00000 -1.20000 H38B 2 -0.605949 -0.115945 0.742366 11.00000 -1.20000 AFIX 0 C39 1 -0.157119 0.306613 0.735657 11.00000 0.03207 0.02999 = 0.05907 -0.01555 -0.00650 0.00298 AFIX 23 H39A 2 -0.124329 0.257364 0.704534 11.00000 -1.20000 H39B 2 -0.072217 0.352544 0.743576 11.00000 -1.20000 AFIX 0 C40 1 -0.201309 0.229618 0.806326 11.00000 0.03264 0.03844 = 0.05635 -0.02145 -0.01192 0.00108 C41 1 -0.312087 0.135455 0.799017 11.00000 0.03272 0.02725 = 0.03087 -0.02019 -0.00541 0.00845 AFIX 23 H41A 2 -0.402439 0.172212 0.777261 11.00000 -1.20000 H41B 2 -0.270709 0.090544 0.767167 11.00000 -1.20000 AFIX 0 C42 1 -0.349397 0.055369 0.869352 11.00000 0.02657 0.04073 = 0.04117 -0.02723 -0.00103 0.00144 C43 1 -0.422283 0.128135 0.916482 11.00000 0.03171 0.03951 = 0.05078 -0.01962 0.00526 0.00921 AFIX 23 H43A 2 -0.511890 0.164638 0.893699 11.00000 -1.20000 H43B 2 -0.449139 0.078649 0.962878 11.00000 -1.20000 AFIX 0 C44 1 -0.313547 0.219762 0.926236 11.00000 0.04933 0.04733 = 0.05361 -0.03167 -0.00635 -0.00477 AFIX 13 H44 2 -0.360200 0.266023 0.956640 11.00000 -1.20000 AFIX 0 C45 1 -0.177289 0.163403 0.963507 11.00000 0.05578 0.04983 = 0.04875 -0.02849 0.00212 -0.00336 AFIX 23 H45A 2 -0.203676 0.113047 1.009697 11.00000 -1.20000 H45B 2 -0.108663 0.222298 0.971602 11.00000 -1.20000 AFIX 0 C46 1 -0.105524 0.092500 0.915416 11.00000 0.03443 0.05483 = 0.04690 -0.02604 -0.01075 0.01295 AFIX 13 H46 2 -0.015097 0.055551 0.938479 11.00000 -1.20000 AFIX 0 C47 1 -0.066054 0.169674 0.843864 11.00000 0.02645 0.04243 = 0.05777 -0.02986 -0.00344 -0.00905 AFIX 23 H47A 2 -0.019797 0.123467 0.814028 11.00000 -1.20000 H47B 2 0.005207 0.227799 0.850535 11.00000 -1.20000 AFIX 0 C48 1 -0.275000 0.299282 0.855578 11.00000 0.06478 0.03270 = 0.06188 -0.02952 -0.01006 -0.00011 AFIX 23 H48A 2 -0.207585 0.359428 0.862975 11.00000 -1.20000 H48B 2 -0.364292 0.336735 0.833023 11.00000 -1.20000 AFIX 0 C49 1 -0.213943 -0.000972 0.906582 11.00000 0.04496 0.03766 = 0.05201 -0.02550 -0.00125 0.01639 AFIX 23 H49A 2 -0.168326 -0.050346 0.878552 11.00000 -1.20000 H49B 2 -0.240718 -0.049188 0.953372 11.00000 -1.20000 AFIX 0 C50 1 -0.460342 -0.035334 0.859190 11.00000 0.04059 0.03592 = 0.03571 -0.01630 -0.00169 0.01080 AFIX 23 H50A 2 -0.546030 0.004259 0.834136 11.00000 -1.20000 H50B 2 -0.493827 -0.078520 0.906210 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1_a.res in P1 New:P-1 REM wR2 = 0.254668, GooF = S = 1.03288, Restrained GooF = 1.03288 for all data REM R1 = 0.104692 for 3703 Fo > 4sig(Fo) and 0.213973 for all 7687 data REM 489 parameters refined using 0 restraints END WGHT 0.1156 0.0000 REM Highest difference peak 0.449, deepest hole -0.554, 1-sigma level 0.097 Q1 1 -0.3626 -0.0871 0.7582 11.00000 0.05 0.45 Q2 1 0.8305 0.5973 0.2741 11.00000 0.05 0.40 Q3 1 0.9017 0.1768 0.1583 11.00000 0.05 0.40 Q4 1 0.8453 0.5809 0.3341 11.00000 0.05 0.39 Q5 1 0.1361 0.2597 0.5132 11.00000 0.05 0.39 Q6 1 0.7914 0.4863 0.3781 11.00000 0.05 0.38 Q7 1 -0.4213 -0.1795 0.8073 11.00000 0.05 0.37 Q8 1 -0.4459 0.2113 0.8559 11.00000 0.05 0.36 Q9 1 0.9143 0.1473 0.1950 11.00000 0.05 0.36 Q10 1 -0.3794 0.0192 0.8553 11.00000 0.05 0.35 Q11 1 -0.4514 0.0351 0.8097 11.00000 0.05 0.35 Q12 1 0.7497 0.1161 0.2023 11.00000 0.05 0.35 Q13 1 -0.1349 0.0282 0.9745 11.00000 0.05 0.35 Q14 1 -0.4188 -0.1836 0.8605 11.00000 0.05 0.35 Q15 1 0.1380 0.2013 0.4886 11.00000 0.05 0.34 Q16 1 -0.4870 -0.2324 0.8433 11.00000 0.05 0.34 Q17 1 -0.3873 0.1664 0.6670 11.00000 0.05 0.33 Q18 1 -0.3645 -0.0112 0.9924 11.00000 0.05 0.33 Q19 1 0.6806 0.2490 0.0919 11.00000 0.05 0.33 Q20 1 0.9019 0.1203 0.1356 11.00000 0.05 0.33 ; _shelx_res_checksum 15482 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 0.8901(3) 0.1069(2) 0.18990(14) 0.0383(7) Uani 1 1 d . . . . . S2 S 0.8081(3) 0.5424(2) 0.32881(15) 0.0435(8) Uani 1 1 d . . . . . S3 S -0.2950(3) 0.4043(2) 0.68853(15) 0.0435(7) Uani 1 1 d . . . . . S4 S -0.3916(3) -0.1378(2) 0.80987(14) 0.0391(7) Uani 1 1 d . . . . . C1 C 0.9771(10) 0.1449(8) 0.3182(5) 0.032(2) Uani 1 1 d . . . . . C2 C 0.6069(13) 0.4288(9) 0.0954(6) 0.052(3) Uani 1 1 d . . . . . H2 H 0.515470 0.413691 0.071528 0.062 Uiso 1 1 calc R U . . . C3 C 0.8456(10) 0.1383(7) 0.3548(5) 0.031(2) Uani 1 1 d . . . . . H3 H 0.783291 0.074498 0.357368 0.038 Uiso 1 1 calc R U . . . C4 C 0.8038(10) 0.2262(8) 0.3884(5) 0.031(2) Uani 1 1 d . . . . . C5 C 0.8956(10) 0.3197(8) 0.3840(5) 0.030(2) Uani 1 1 d . . . . . C6 C 1.0357(12) 0.3174(8) 0.3552(5) 0.039(3) Uani 1 1 d . . . . . H6 H 1.103566 0.375662 0.357934 0.047 Uiso 1 1 calc R U . . . C7 C 1.0773(11) 0.2291(8) 0.3221(5) 0.041(3) Uani 1 1 d . . . . . H7 H 1.172408 0.227879 0.302881 0.049 Uiso 1 1 calc R U . . . C8 C 1.0029(11) 0.0670(8) 0.2694(5) 0.034(2) Uani 1 1 d . . . . . H8A H 0.980222 -0.012564 0.294522 0.041 Uiso 1 1 calc R U . . . H8B H 1.106916 0.070301 0.255524 0.041 Uiso 1 1 calc R U . . . C9 C 0.5396(11) 0.2175(8) 0.4454(5) 0.036(2) Uani 1 1 d . . . . . C10 C 0.8471(11) 0.4271(8) 0.4053(5) 0.041(3) Uani 1 1 d . . . . . H10A H 0.924426 0.451781 0.433587 0.050 Uiso 1 1 calc R U . . . H10B H 0.758612 0.410231 0.435127 0.050 Uiso 1 1 calc R U . . . C11 C 0.9613(11) 0.2475(8) 0.1469(5) 0.036(2) Uani 1 1 d . . . . . H11A H 1.047470 0.263063 0.173448 0.043 Uiso 1 1 calc R U . . . H11B H 0.994945 0.245200 0.098966 0.043 Uiso 1 1 calc R U . . . C12 C -0.5296(11) 0.2091(8) 0.6530(5) 0.036(3) Uani 1 1 d . . . . . H12 H -0.597533 0.269400 0.650477 0.043 Uiso 1 1 calc R U . . . C13 C 0.8543(12) 0.3476(8) 0.1404(5) 0.044(3) Uani 1 1 d . . . . . C14 C 0.8119(11) 0.3684(8) 0.2122(5) 0.033(2) Uani 1 1 d . . . . . H14A H 0.901317 0.381187 0.237406 0.039 Uiso 1 1 calc R U . . . H14B H 0.763177 0.299308 0.240500 0.039 Uiso 1 1 calc R U . . . C15 C -0.5702(10) 0.0974(8) 0.6831(5) 0.035(2) Uani 1 1 d . . . . . H15 H -0.664268 0.082236 0.703638 0.042 Uiso 1 1 calc R U . . . C16 C 0.3257(10) 0.3017(8) 0.4911(5) 0.035(2) Uani 1 1 d . . . . . H16 H 0.375407 0.372743 0.483430 0.042 Uiso 1 1 calc R U . . . C17 C -0.1549(11) 0.1640(8) 0.5858(5) 0.034(2) Uani 1 1 d . . . . . C18 C 0.7096(11) 0.4718(7) 0.2064(5) 0.038(2) Uani 1 1 d . . . . . C19 C 0.5716(10) 0.4461(9) 0.1690(5) 0.043(3) Uani 1 1 d . . . . . H19A H 0.524545 0.376380 0.197547 0.052 Uiso 1 1 calc R U . . . H19B H 0.502243 0.510171 0.164855 0.052 Uiso 1 1 calc R U . . . C20 C 0.7132(11) 0.3272(9) 0.1020(6) 0.045(3) Uani 1 1 d . . . . . H20A H 0.737900 0.317143 0.054414 0.053 Uiso 1 1 calc R U . . . H20B H 0.665308 0.256325 0.128561 0.053 Uiso 1 1 calc R U . . . C21 C 0.9270(12) 0.4569(8) 0.0971(5) 0.047(3) Uani 1 1 d . . . . . H21A H 1.016251 0.472794 0.121383 0.056 Uiso 1 1 calc R U . . . H21B H 0.955757 0.445464 0.050279 0.056 Uiso 1 1 calc R U . . . C22 C 0.8253(13) 0.5576(9) 0.0876(6) 0.051(3) Uani 1 1 d . . . . . H22 H 0.874682 0.627093 0.058656 0.061 Uiso 1 1 calc R U . . . C23 C 0.7846(13) 0.5783(8) 0.1613(6) 0.049(3) Uani 1 1 d . . . . . H23A H 0.873671 0.595392 0.185320 0.059 Uiso 1 1 calc R U . . . H23B H 0.718437 0.644734 0.155409 0.059 Uiso 1 1 calc R U . . . C24 C 0.6847(14) 0.5352(9) 0.0509(6) 0.061(3) Uani 1 1 d . . . . . H24A H 0.708043 0.522971 0.003620 0.073 Uiso 1 1 calc R U . . . H24B H 0.619616 0.602244 0.044753 0.073 Uiso 1 1 calc R U . . . C25 C 0.6653(10) 0.4883(8) 0.2799(5) 0.035(2) Uani 1 1 d . . . . . H25A H 0.630929 0.414083 0.308832 0.042 Uiso 1 1 calc R U . . . H25B H 0.582032 0.541872 0.273935 0.042 Uiso 1 1 calc R U . . . C26 C 0.6620(11) 0.2223(8) 0.4201(5) 0.035(2) Uani 1 1 d . . . . . C27 C 0.3945(10) 0.2086(7) 0.4737(5) 0.030(2) Uani 1 1 d . . . . . C28 C 0.1868(11) 0.2925(8) 0.5191(5) 0.039(3) Uani 1 1 d . . . . . H28 H 0.142105 0.357341 0.529987 0.047 Uiso 1 1 calc R U . . . C29 C 0.1095(11) 0.1875(8) 0.5318(5) 0.032(2) Uani 1 1 d . . . . . C30 C 0.1805(12) 0.0951(8) 0.5132(5) 0.037(3) Uani 1 1 d . . . . . H30 H 0.131199 0.024133 0.519111 0.044 Uiso 1 1 calc R U . . . C31 C 0.3199(11) 0.1061(8) 0.4867(5) 0.034(2) Uani 1 1 d . . . . . H31 H 0.366532 0.041127 0.476970 0.041 Uiso 1 1 calc R U . . . C32 C -0.0357(13) 0.1735(9) 0.5608(5) 0.042(3) Uani 1 1 d . . . . . C33 C -0.2992(10) 0.1437(8) 0.6176(5) 0.037(2) Uani 1 1 d . . . . . C34 C -0.3902(11) 0.2325(8) 0.6268(5) 0.035(2) Uani 1 1 d . . . . . C35 C -0.4752(11) 0.0068(8) 0.6839(5) 0.033(2) Uani 1 1 d . . . . . C36 C -0.3414(10) 0.0317(8) 0.6484(5) 0.035(2) Uani 1 1 d . . . . . H36 H -0.277947 -0.029149 0.645343 0.043 Uiso 1 1 calc R U . . . C37 C -0.3349(11) 0.3552(8) 0.6093(5) 0.043(3) Uani 1 1 d . . . . . H37A H -0.409277 0.405563 0.581424 0.051 Uiso 1 1 calc R U . . . H37B H -0.245589 0.360369 0.580150 0.051 Uiso 1 1 calc R U . . . C38 C -0.5016(10) -0.1085(8) 0.7292(5) 0.038(3) Uani 1 1 d . . . . . H38A H -0.479025 -0.166213 0.702084 0.045 Uiso 1 1 calc R U . . . H38B H -0.605949 -0.115945 0.742366 0.045 Uiso 1 1 calc R U . . . C39 C -0.1571(10) 0.3066(8) 0.7357(5) 0.040(3) Uani 1 1 d . . . . . H39A H -0.124329 0.257364 0.704534 0.047 Uiso 1 1 calc R U . . . H39B H -0.072217 0.352544 0.743576 0.047 Uiso 1 1 calc R U . . . C40 C -0.2013(11) 0.2296(8) 0.8063(6) 0.041(3) Uani 1 1 d . . . . . C41 C -0.3121(10) 0.1355(7) 0.7990(5) 0.028(2) Uani 1 1 d . . . . . H41A H -0.402439 0.172212 0.777261 0.034 Uiso 1 1 calc R U . . . H41B H -0.270709 0.090544 0.767167 0.034 Uiso 1 1 calc R U . . . C42 C -0.3494(10) 0.0554(8) 0.8694(5) 0.033(2) Uani 1 1 d . . . . . C43 C -0.4223(10) 0.1281(8) 0.9165(5) 0.039(3) Uani 1 1 d . . . . . H43A H -0.511890 0.164638 0.893699 0.047 Uiso 1 1 calc R U . . . H43B H -0.449139 0.078649 0.962878 0.047 Uiso 1 1 calc R U . . . C44 C -0.3135(12) 0.2198(9) 0.9262(6) 0.047(3) Uani 1 1 d . . . . . H44 H -0.360200 0.266023 0.956640 0.056 Uiso 1 1 calc R U . . . C45 C -0.1773(12) 0.1634(9) 0.9635(6) 0.049(3) Uani 1 1 d . . . . . H45A H -0.203676 0.113047 1.009697 0.058 Uiso 1 1 calc R U . . . H45B H -0.108663 0.222298 0.971602 0.058 Uiso 1 1 calc R U . . . C46 C -0.1055(11) 0.0925(9) 0.9154(5) 0.043(3) Uani 1 1 d . . . . . H46 H -0.015097 0.055551 0.938479 0.052 Uiso 1 1 calc R U . . . C47 C -0.0661(10) 0.1697(8) 0.8439(5) 0.039(3) Uani 1 1 d . . . . . H47A H -0.019797 0.123467 0.814028 0.047 Uiso 1 1 calc R U . . . H47B H 0.005207 0.227799 0.850535 0.047 Uiso 1 1 calc R U . . . C48 C -0.2750(13) 0.2993(8) 0.8556(6) 0.050(3) Uani 1 1 d . . . . . H48A H -0.207585 0.359428 0.862975 0.060 Uiso 1 1 calc R U . . . H48B H -0.364292 0.336735 0.833023 0.060 Uiso 1 1 calc R U . . . C49 C -0.2139(11) -0.0010(8) 0.9066(6) 0.042(3) Uani 1 1 d . . . . . H49A H -0.168326 -0.050346 0.878552 0.051 Uiso 1 1 calc R U . . . H49B H -0.240718 -0.049188 0.953372 0.051 Uiso 1 1 calc R U . . . C50 C -0.4603(11) -0.0353(8) 0.8592(5) 0.036(2) Uani 1 1 d . . . . . H50A H -0.546030 0.004259 0.834136 0.043 Uiso 1 1 calc R U . . . H50B H -0.493827 -0.078520 0.906210 0.043 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0390(15) 0.0314(14) 0.0484(17) -0.0171(12) -0.0022(14) 0.0051(13) S2 0.0477(17) 0.0293(14) 0.0597(19) -0.0227(13) -0.0045(15) 0.0027(14) S3 0.0404(16) 0.0289(14) 0.0619(19) -0.0120(13) -0.0063(15) 0.0028(13) S4 0.0378(15) 0.0289(14) 0.0546(18) -0.0177(13) -0.0021(14) 0.0010(13) C1 0.031(6) 0.024(5) 0.042(6) -0.007(5) -0.009(5) 0.010(5) C2 0.050(7) 0.049(7) 0.060(8) -0.023(6) -0.016(6) 0.014(6) C3 0.031(5) 0.021(5) 0.041(6) -0.006(4) -0.009(5) 0.000(4) C4 0.032(5) 0.030(5) 0.028(6) -0.005(4) -0.002(5) 0.002(5) C5 0.030(5) 0.035(6) 0.029(5) -0.015(4) 0.001(5) 0.000(5) C6 0.048(7) 0.035(6) 0.034(6) -0.007(5) 0.001(5) -0.006(5) C7 0.037(6) 0.039(6) 0.049(7) -0.015(5) -0.007(5) 0.008(5) C8 0.035(6) 0.033(6) 0.040(6) -0.021(5) -0.004(5) 0.005(5) C9 0.029(6) 0.032(6) 0.047(7) -0.012(5) 0.002(5) -0.004(5) C10 0.043(7) 0.042(6) 0.047(6) -0.026(5) -0.002(5) -0.004(5) C11 0.048(6) 0.028(6) 0.033(6) -0.008(5) -0.006(5) -0.008(5) C12 0.039(6) 0.030(6) 0.040(6) -0.012(5) -0.016(5) 0.009(5) C13 0.051(7) 0.030(6) 0.052(7) -0.013(5) 0.001(6) 0.001(5) C14 0.033(5) 0.031(5) 0.036(6) -0.011(4) -0.002(5) 0.001(5) C15 0.029(6) 0.033(6) 0.044(6) -0.015(5) -0.005(5) 0.000(5) C16 0.031(6) 0.033(6) 0.044(6) -0.016(5) -0.004(5) 0.002(5) C17 0.033(6) 0.028(6) 0.045(7) -0.013(5) 0.001(5) 0.006(5) C18 0.039(6) 0.021(5) 0.049(7) -0.001(5) -0.008(5) 0.003(5) C19 0.032(6) 0.044(6) 0.057(7) -0.018(5) -0.014(5) 0.013(5) C20 0.044(6) 0.049(7) 0.046(7) -0.023(5) -0.005(6) -0.001(6) C21 0.062(8) 0.039(7) 0.038(7) -0.009(5) -0.001(6) 0.004(6) C22 0.072(9) 0.030(6) 0.043(7) 0.003(5) -0.001(6) -0.001(6) C23 0.056(7) 0.022(5) 0.066(8) -0.004(5) -0.016(6) -0.009(5) C24 0.081(9) 0.039(7) 0.060(8) -0.006(6) -0.014(7) 0.009(7) C25 0.029(5) 0.033(5) 0.051(7) -0.023(5) -0.007(5) 0.005(4) C26 0.037(6) 0.030(5) 0.038(6) -0.009(5) 0.002(5) 0.001(5) C27 0.030(5) 0.030(5) 0.037(6) -0.019(4) -0.002(5) 0.004(5) C28 0.044(7) 0.033(6) 0.044(6) -0.018(5) -0.004(5) 0.004(5) C29 0.035(6) 0.037(6) 0.021(5) -0.003(4) 0.003(5) -0.002(5) C30 0.050(7) 0.029(5) 0.029(6) -0.004(4) -0.004(5) 0.002(5) C31 0.041(6) 0.030(5) 0.034(6) -0.013(4) 0.001(5) -0.002(5) C32 0.045(7) 0.044(7) 0.037(7) -0.010(5) -0.008(6) 0.020(6) C33 0.031(5) 0.042(6) 0.038(6) -0.010(5) -0.005(5) 0.009(5) C34 0.036(6) 0.030(6) 0.042(6) -0.015(5) 0.001(5) 0.008(5) C35 0.038(6) 0.025(6) 0.039(6) -0.012(5) -0.010(5) 0.000(5) C36 0.037(6) 0.029(6) 0.047(6) -0.021(5) -0.005(5) 0.008(5) C37 0.040(6) 0.047(6) 0.035(6) 0.001(5) 0.007(5) -0.005(5) C38 0.028(5) 0.039(6) 0.052(7) -0.022(5) -0.006(5) 0.007(5) C39 0.032(6) 0.030(5) 0.059(7) -0.016(5) -0.006(5) 0.003(5) C40 0.033(6) 0.038(6) 0.056(7) -0.021(5) -0.012(6) 0.001(5) C41 0.033(5) 0.027(5) 0.031(6) -0.020(4) -0.005(5) 0.008(4) C42 0.027(5) 0.041(6) 0.041(6) -0.027(5) -0.001(5) 0.001(4) C43 0.032(6) 0.040(6) 0.051(7) -0.020(5) 0.005(5) 0.009(5) C44 0.049(7) 0.047(6) 0.054(7) -0.032(6) -0.006(6) -0.005(6) C45 0.056(7) 0.050(7) 0.049(7) -0.028(5) 0.002(6) -0.003(6) C46 0.034(6) 0.055(7) 0.047(7) -0.026(6) -0.011(5) 0.013(6) C47 0.026(5) 0.042(6) 0.058(8) -0.030(6) -0.003(5) -0.009(5) C48 0.065(8) 0.033(6) 0.062(8) -0.030(6) -0.010(6) 0.000(6) C49 0.045(6) 0.038(6) 0.052(7) -0.025(5) -0.001(6) 0.016(5) C50 0.041(6) 0.036(6) 0.036(6) -0.016(5) -0.002(5) 0.011(5) 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' 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 C11 S1 C8 102.5(4) . . ? C10 S2 C25 105.9(5) . . ? C37 S3 C39 105.7(5) . . ? C38 S4 C50 104.0(5) . . ? C7 C1 C3 120.0(9) . . ? C7 C1 C8 120.5(9) . . ? C3 C1 C8 119.3(9) . . ? C19 C2 C24 110.2(9) . . ? C19 C2 C20 109.4(8) . . ? C24 C2 C20 107.0(9) . . ? C19 C2 H2 110.1 . . ? C24 C2 H2 110.1 . . ? C20 C2 H2 110.1 . . ? C1 C3 C4 120.6(9) . . ? C1 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C5 C4 C3 119.3(9) . . ? C5 C4 C26 121.1(8) . . ? C3 C4 C26 119.2(8) . . ? C4 C5 C6 119.0(8) . . ? C4 C5 C10 122.5(9) . . ? C6 C5 C10 118.4(8) . . ? C5 C6 C7 120.9(9) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C1 C7 C6 119.0(10) . . ? C1 C7 H7 120.5 . . ? C6 C7 H7 120.5 . . ? C1 C8 S1 111.6(6) . . ? C1 C8 H8A 109.3 . . ? S1 C8 H8A 109.3 . . ? C1 C8 H8B 109.3 . . ? S1 C8 H8B 109.3 . . ? H8A C8 H8B 108.0 . . ? C26 C9 C27 177.8(11) . . ? C5 C10 S2 111.8(7) . . ? C5 C10 H10A 109.3 . . ? S2 C10 H10A 109.3 . . ? C5 C10 H10B 109.3 . . ? S2 C10 H10B 109.3 . . ? H10A C10 H10B 107.9 . . ? C13 C11 S1 115.8(7) . . ? C13 C11 H11A 108.3 . . ? S1 C11 H11A 108.3 . . ? C13 C11 H11B 108.3 . . ? S1 C11 H11B 108.3 . . ? H11A C11 H11B 107.4 . . ? C34 C12 C15 119.8(9) . . ? C34 C12 H12 120.1 . . ? C15 C12 H12 120.1 . . ? C14 C13 C11 112.3(8) . . ? C14 C13 C21 107.9(8) . . ? C11 C13 C21 108.9(8) . . ? C14 C13 C20 108.2(8) . . ? C11 C13 C20 111.5(8) . . ? C21 C13 C20 108.0(9) . . ? C13 C14 C18 112.9(8) . . ? C13 C14 H14A 109.0 . . ? C18 C14 H14A 109.0 . . ? C13 C14 H14B 109.0 . . ? C18 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? C12 C15 C35 121.2(9) . . ? C12 C15 H15 119.4 . . ? C35 C15 H15 119.4 . . ? C28 C16 C27 121.2(9) . . ? C28 C16 H16 119.4 . . ? C27 C16 H16 119.4 . . ? C32 C17 C33 176.0(11) . . ? C19 C18 C23 109.4(8) . . ? C19 C18 C14 106.8(7) . . ? C23 C18 C14 108.8(9) . . ? C19 C18 C25 108.2(8) . . ? C23 C18 C25 111.9(8) . . ? C14 C18 C25 111.6(8) . . ? C2 C19 C18 111.2(9) . . ? C2 C19 H19A 109.4 . . ? C18 C19 H19A 109.4 . . ? C2 C19 H19B 109.4 . . ? C18 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? C2 C20 C13 110.9(8) . . ? C2 C20 H20A 109.5 . . ? C13 C20 H20A 109.5 . . ? C2 C20 H20B 109.5 . . ? C13 C20 H20B 109.5 . . ? H20A C20 H20B 108.0 . . ? C22 C21 C13 111.1(9) . . ? C22 C21 H21A 109.4 . . ? C13 C21 H21A 109.4 . . ? C22 C21 H21B 109.4 . . ? C13 C21 H21B 109.4 . . ? H21A C21 H21B 108.0 . . ? C21 C22 C24 110.8(9) . . ? C21 C22 C23 109.4(8) . . ? C24 C22 C23 108.4(10) . . ? C21 C22 H22 109.4 . . ? C24 C22 H22 109.4 . . ? C23 C22 H22 109.4 . . ? C18 C23 C22 109.9(8) . . ? C18 C23 H23A 109.7 . . ? C22 C23 H23A 109.7 . . ? C18 C23 H23B 109.7 . . ? C22 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? C22 C24 C2 109.9(9) . . ? C22 C24 H24A 109.7 . . ? C2 C24 H24A 109.7 . . ? C22 C24 H24B 109.7 . . ? C2 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? C18 C25 S2 115.9(7) . . ? C18 C25 H25A 108.3 . . ? S2 C25 H25A 108.3 . . ? C18 C25 H25B 108.3 . . ? S2 C25 H25B 108.3 . . ? H25A C25 H25B 107.4 . . ? C9 C26 C4 178.0(10) . . ? C31 C27 C16 117.8(9) . . ? C31 C27 C9 120.8(9) . . ? C16 C27 C9 121.3(9) . . ? C16 C28 C29 121.0(9) . . ? C16 C28 H28 119.5 . . ? C29 C28 H28 119.5 . . ? C30 C29 C28 116.8(9) . . ? C30 C29 C32 120.0(9) . . ? C28 C29 C32 123.2(9) . . ? C31 C30 C29 120.9(9) . . ? C31 C30 H30 119.5 . . ? C29 C30 H30 119.5 . . ? C30 C31 C27 122.2(9) . . ? C30 C31 H31 118.9 . . ? C27 C31 H31 118.9 . . ? C17 C32 C29 178.2(12) . . ? C36 C33 C34 118.1(9) . . ? C36 C33 C17 118.8(9) . . ? C34 C33 C17 122.6(9) . . ? C12 C34 C33 120.2(9) . . ? C12 C34 C37 119.6(8) . . ? C33 C34 C37 120.2(9) . . ? C15 C35 C36 117.6(9) . . ? C15 C35 C38 121.8(9) . . ? C36 C35 C38 119.8(9) . . ? C33 C36 C35 121.7(9) . . ? C33 C36 H36 119.1 . . ? C35 C36 H36 119.1 . . ? C34 C37 S3 111.8(7) . . ? C34 C37 H37A 109.3 . . ? S3 C37 H37A 109.3 . . ? C34 C37 H37B 109.3 . . ? S3 C37 H37B 109.3 . . ? H37A C37 H37B 107.9 . . ? C35 C38 S4 112.8(6) . . ? C35 C38 H38A 109.0 . . ? S4 C38 H38A 109.0 . . ? C35 C38 H38B 109.0 . . ? S4 C38 H38B 109.0 . . ? H38A C38 H38B 107.8 . . ? C40 C39 S3 117.2(7) . . ? C40 C39 H39A 108.0 . . ? S3 C39 H39A 108.0 . . ? C40 C39 H39B 108.0 . . ? S3 C39 H39B 108.0 . . ? H39A C39 H39B 107.2 . . ? C39 C40 C47 109.7(8) . . ? C39 C40 C41 113.0(8) . . ? C47 C40 C41 107.6(7) . . ? C39 C40 C48 111.5(8) . . ? C47 C40 C48 108.3(8) . . ? C41 C40 C48 106.4(8) . . ? C42 C41 C40 112.6(7) . . ? C42 C41 H41A 109.1 . . ? C40 C41 H41A 109.1 . . ? C42 C41 H41B 109.1 . . ? C40 C41 H41B 109.1 . . ? H41A C41 H41B 107.8 . . ? C41 C42 C49 111.6(8) . . ? C41 C42 C50 110.4(7) . . ? C49 C42 C50 110.7(8) . . ? C41 C42 C43 107.5(8) . . ? C49 C42 C43 108.5(8) . . ? C50 C42 C43 107.9(7) . . ? C44 C43 C42 108.4(8) . . ? C44 C43 H43A 110.0 . . ? C42 C43 H43A 110.0 . . ? C44 C43 H43B 110.0 . . ? C42 C43 H43B 110.0 . . ? H43A C43 H43B 108.4 . . ? C48 C44 C45 111.0(10) . . ? C48 C44 C43 110.7(8) . . ? C45 C44 C43 110.0(8) . . ? C48 C44 H44 108.3 . . ? C45 C44 H44 108.3 . . ? C43 C44 H44 108.3 . . ? C44 C45 C46 107.7(8) . . ? C44 C45 H45A 110.2 . . ? C46 C45 H45A 110.2 . . ? C44 C45 H45B 110.2 . . ? C46 C45 H45B 110.2 . . ? H45A C45 H45B 108.5 . . ? C47 C46 C49 110.6(8) . . ? C47 C46 C45 110.3(8) . . ? C49 C46 C45 108.4(8) . . ? C47 C46 H46 109.2 . . ? C49 C46 H46 109.2 . . ? C45 C46 H46 109.2 . . ? C46 C47 C40 111.3(8) . . ? C46 C47 H47A 109.4 . . ? C40 C47 H47A 109.4 . . ? C46 C47 H47B 109.4 . . ? C40 C47 H47B 109.4 . . ? H47A C47 H47B 108.0 . . ? C44 C48 C40 109.8(8) . . ? C44 C48 H48A 109.7 . . ? C40 C48 H48A 109.7 . . ? C44 C48 H48B 109.7 . . ? C40 C48 H48B 109.7 . . ? H48A C48 H48B 108.2 . . ? C42 C49 C46 109.1(8) . . ? C42 C49 H49A 109.9 . . ? C46 C49 H49A 109.9 . . ? C42 C49 H49B 109.9 . . ? C46 C49 H49B 109.9 . . ? H49A C49 H49B 108.3 . . ? C42 C50 S4 115.1(7) . . ? C42 C50 H50A 108.5 . . ? S4 C50 H50A 108.5 . . ? C42 C50 H50B 108.5 . . ? S4 C50 H50B 108.5 . . ? H50A C50 H50B 107.5 . . ? 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 C11 1.825(9) . ? S1 C8 1.838(9) . ? S2 C10 1.821(10) . ? S2 C25 1.834(9) . ? S3 C37 1.820(10) . ? S3 C39 1.827(9) . ? S4 C38 1.838(10) . ? S4 C50 1.845(9) . ? C1 C7 1.386(13) . ? C1 C3 1.393(13) . ? C1 C8 1.505(12) . ? C2 C19 1.533(14) . ? C2 C24 1.543(15) . ? C2 C20 1.548(14) . ? C2 H2 1.0000 . ? C3 C4 1.423(12) . ? C3 H3 0.9500 . ? C4 C5 1.394(12) . ? C4 C26 1.435(14) . ? C5 C6 1.405(14) . ? C5 C10 1.515(12) . ? C6 C7 1.420(13) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C26 1.222(13) . ? C9 C27 1.435(13) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C13 1.538(14) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C34 1.381(14) . ? C12 C15 1.387(13) . ? C12 H12 0.9500 . ? C13 C14 1.530(13) . ? C13 C21 1.539(14) . ? C13 C20 1.549(14) . ? C14 C18 1.543(12) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C35 1.395(13) . ? C15 H15 0.9500 . ? C16 C28 1.380(13) . ? C16 C27 1.397(12) . ? C16 H16 0.9500 . ? C17 C32 1.192(14) . ? C17 C33 1.457(14) . ? C18 C19 1.533(13) . ? C18 C23 1.536(14) . ? C18 C25 1.546(13) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.509(14) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C24 1.536(16) . ? C22 C23 1.561(15) . ? C22 H22 1.0000 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C27 C31 1.382(12) . ? C28 C29 1.420(13) . ? C28 H28 0.9500 . ? C29 C30 1.409(13) . ? C29 C32 1.440(15) . ? C30 C31 1.373(14) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C33 C36 1.396(13) . ? C33 C34 1.401(13) . ? C34 C37 1.523(13) . ? C35 C36 1.405(14) . ? C35 C38 1.480(13) . ? C36 H36 0.9500 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.523(14) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C47 1.537(13) . ? C40 C41 1.556(12) . ? C40 C48 1.569(14) . ? C41 C42 1.518(13) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C49 1.521(13) . ? C42 C50 1.542(13) . ? C42 C43 1.561(12) . ? C43 C44 1.534(13) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C48 1.523(15) . ? C44 C45 1.527(15) . ? C44 H44 1.0000 . ? C45 C46 1.555(13) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.527(14) . ? C46 C49 1.544(14) . ? C46 H46 1.0000 . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 C1 C3 C4 8.7(14) . . . . ? C8 C1 C3 C4 -165.7(8) . . . . ? C1 C3 C4 C5 0.3(13) . . . . ? C1 C3 C4 C26 174.3(9) . . . . ? C3 C4 C5 C6 -8.8(13) . . . . ? C26 C4 C5 C6 177.3(9) . . . . ? C3 C4 C5 C10 167.5(9) . . . . ? C26 C4 C5 C10 -6.3(14) . . . . ? C4 C5 C6 C7 8.6(14) . . . . ? C10 C5 C6 C7 -167.8(9) . . . . ? C3 C1 C7 C6 -8.9(14) . . . . ? C8 C1 C7 C6 165.4(9) . . . . ? C5 C6 C7 C1 0.3(15) . . . . ? C7 C1 C8 S1 -103.5(9) . . . . ? C3 C1 C8 S1 70.9(10) . . . . ? C11 S1 C8 C1 65.0(8) . . . . ? C4 C5 C10 S2 -103.3(9) . . . . ? C6 C5 C10 S2 73.0(10) . . . . ? C25 S2 C10 C5 58.6(8) . . . . ? C8 S1 C11 C13 -115.8(7) . . . . ? S1 C11 C13 C14 65.9(10) . . . . ? S1 C11 C13 C21 -174.8(7) . . . . ? S1 C11 C13 C20 -55.7(10) . . . . ? C11 C13 C14 C18 177.6(8) . . . . ? C21 C13 C14 C18 57.6(11) . . . . ? C20 C13 C14 C18 -59.0(10) . . . . ? C34 C12 C15 C35 -3.7(14) . . . . ? C13 C14 C18 C19 60.3(11) . . . . ? C13 C14 C18 C23 -57.7(10) . . . . ? C13 C14 C18 C25 178.3(8) . . . . ? C24 C2 C19 C18 -57.3(11) . . . . ? C20 C2 C19 C18 60.1(11) . . . . ? C23 C18 C19 C2 57.7(11) . . . . ? C14 C18 C19 C2 -59.8(11) . . . . ? C25 C18 C19 C2 179.9(8) . . . . ? C19 C2 C20 C13 -57.7(12) . . . . ? C24 C2 C20 C13 61.7(11) . . . . ? C14 C13 C20 C2 56.4(11) . . . . ? C11 C13 C20 C2 -179.7(9) . . . . ? C21 C13 C20 C2 -60.1(11) . . . . ? C14 C13 C21 C22 -59.2(11) . . . . ? C11 C13 C21 C22 178.7(8) . . . . ? C20 C13 C21 C22 57.5(11) . . . . ? C13 C21 C22 C24 -58.3(12) . . . . ? C13 C21 C22 C23 61.1(11) . . . . ? C19 C18 C23 C22 -59.5(11) . . . . ? C14 C18 C23 C22 56.9(11) . . . . ? C25 C18 C23 C22 -179.3(8) . . . . ? C21 C22 C23 C18 -59.8(12) . . . . ? C24 C22 C23 C18 61.1(11) . . . . ? C21 C22 C24 C2 59.8(12) . . . . ? C23 C22 C24 C2 -60.2(11) . . . . ? C19 C2 C24 C22 58.7(12) . . . . ? C20 C2 C24 C22 -60.2(11) . . . . ? C19 C18 C25 S2 -170.6(7) . . . . ? C23 C18 C25 S2 -50.0(10) . . . . ? C14 C18 C25 S2 72.2(9) . . . . ? C10 S2 C25 C18 -113.7(7) . . . . ? C28 C16 C27 C31 -1.1(14) . . . . ? C28 C16 C27 C9 -179.3(9) . . . . ? C27 C16 C28 C29 0.6(14) . . . . ? C16 C28 C29 C30 -1.2(13) . . . . ? C16 C28 C29 C32 -179.9(9) . . . . ? C28 C29 C30 C31 2.5(13) . . . . ? C32 C29 C30 C31 -178.8(9) . . . . ? C29 C30 C31 C27 -3.2(14) . . . . ? C16 C27 C31 C30 2.4(14) . . . . ? C9 C27 C31 C30 -179.4(9) . . . . ? C15 C12 C34 C33 12.6(14) . . . . ? C15 C12 C34 C37 -166.1(9) . . . . ? C36 C33 C34 C12 -12.6(14) . . . . ? C17 C33 C34 C12 175.8(9) . . . . ? C36 C33 C34 C37 166.0(9) . . . . ? C17 C33 C34 C37 -5.6(14) . . . . ? C12 C15 C35 C36 -4.7(14) . . . . ? C12 C15 C35 C38 165.7(9) . . . . ? C34 C33 C36 C35 4.0(13) . . . . ? C17 C33 C36 C35 176.0(9) . . . . ? C15 C35 C36 C33 4.5(13) . . . . ? C38 C35 C36 C33 -166.1(9) . . . . ? C12 C34 C37 S3 73.5(11) . . . . ? C33 C34 C37 S3 -105.1(9) . . . . ? C39 S3 C37 C34 59.2(8) . . . . ? C15 C35 C38 S4 -100.5(9) . . . . ? C36 C35 C38 S4 69.7(10) . . . . ? C50 S4 C38 C35 65.1(8) . . . . ? C37 S3 C39 C40 -113.5(7) . . . . ? S3 C39 C40 C47 -170.0(6) . . . . ? S3 C39 C40 C41 69.9(9) . . . . ? S3 C39 C40 C48 -50.0(10) . . . . ? C39 C40 C41 C42 177.0(8) . . . . ? C47 C40 C41 C42 55.7(10) . . . . ? C48 C40 C41 C42 -60.2(10) . . . . ? C40 C41 C42 C49 -56.9(9) . . . . ? C40 C41 C42 C50 179.5(8) . . . . ? C40 C41 C42 C43 61.9(10) . . . . ? C41 C42 C43 C44 -60.2(10) . . . . ? C49 C42 C43 C44 60.7(11) . . . . ? C50 C42 C43 C44 -179.3(8) . . . . ? C42 C43 C44 C48 61.6(11) . . . . ? C42 C43 C44 C45 -61.5(11) . . . . ? C48 C44 C45 C46 -60.8(11) . . . . ? C43 C44 C45 C46 62.1(11) . . . . ? C44 C45 C46 C47 59.2(11) . . . . ? C44 C45 C46 C49 -62.0(11) . . . . ? C49 C46 C47 C40 60.4(10) . . . . ? C45 C46 C47 C40 -59.5(10) . . . . ? C39 C40 C47 C46 179.4(8) . . . . ? C41 C40 C47 C46 -57.3(10) . . . . ? C48 C40 C47 C46 57.4(10) . . . . ? C45 C44 C48 C40 61.1(11) . . . . ? C43 C44 C48 C40 -61.4(12) . . . . ? C39 C40 C48 C44 -178.4(8) . . . . ? C47 C40 C48 C44 -57.6(11) . . . . ? C41 C40 C48 C44 57.9(11) . . . . ? C41 C42 C49 C46 56.3(10) . . . . ? C50 C42 C49 C46 179.7(8) . . . . ? C43 C42 C49 C46 -62.0(10) . . . . ? C47 C46 C49 C42 -58.0(10) . . . . ? C45 C46 C49 C42 63.0(10) . . . . ? C41 C42 C50 S4 66.8(9) . . . . ? C49 C42 C50 S4 -57.3(10) . . . . ? C43 C42 C50 S4 -175.9(7) . . . . ? C38 S4 C50 C42 -115.3(8) . . . . ?