#------------------------------------------------------------------------------ #$Date: 2025-08-18 14:30:32 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301775 $ #$URL: svn://www.crystallography.net/cod/cif/1/50/78/1507879.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_1507879 loop_ _publ_author_name 'Sathyamoorthi, Shyam' 'Mague, Joel T.' 'Pascal, Jr, Robert A' _publ_section_title ; An in-triphenylaminophane. ; _journal_issue 13 _journal_name_full 'Organic letters' _journal_page_first 3427 _journal_page_last 3429 _journal_paper_doi 10.1021/ol3014073 _journal_volume 14 _journal_year 2012 _chemical_formula_moiety 'C27 H21 N S3' _chemical_formula_sum 'C27 H21 N S3' _chemical_formula_weight 455.63 _chemical_melting_point '301-305 deg C (dec)' _chemical_name_common 'Compound 3' _chemical_name_systematic ; 8,16,29-Trithia-1-azahexacyclo[10.10.8.1^10,14^.0^2,7^.0 ^17,22^.0^23,28^]hentriacontadodecaene ; _space_group_IT_number 29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 15.2379(11) _cell_length_b 14.5654(11) _cell_length_c 19.8667(14) _cell_measurement_reflns_used 9950 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.47 _cell_measurement_theta_min 2.19 _cell_volume 4409.3(6) _computing_cell_refinement 'Bruker SAINT (Bruker-AXS 2009)' _computing_data_collection 'Bruker APEX2 (Bruker-AXS, 2010)' _computing_data_reduction 'Bruker SAINT (Bruker-AXS 2009)' _computing_molecular_graphics 'Bruker SHELXTL(Bruker-AXS 2008)' _computing_publication_material 'Bruker SHELXTL(Bruker-AXS 2008)' _computing_structure_refinement 'SHELXL (Sheldrick, 2008)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker Smart APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0575 _diffrn_reflns_av_sigmaI/netI 0.0551 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 36738 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 1.40 _exptl_absorpt_coefficient_mu 0.352 _exptl_absorpt_correction_T_max 0.9758 _exptl_absorpt_correction_T_min 0.8112 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (sheldrick, 2009)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.373 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 1904 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.363 _refine_diff_density_min -0.354 _refine_diff_density_rms 0.057 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack -0.03(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 559 _refine_ls_number_reflns 10009 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_gt 0.0406 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.2303P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0843 _refine_ls_wR_factor_ref 0.0898 _reflns_number_gt 8962 _reflns_number_total 10009 _reflns_threshold_expression >2\s(I) _iucr_refine_instructions_details ; TITL rap032_1m in Pca2(1) CELL 0.71073 15.2379 14.5654 19.8667 90.000 90.000 90.000 ZERR 8.00 0.0011 0.0011 0.0014 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, -Y, Z SYMM 0.5-X, Y, 0.5+Z SFAC C H N S UNIT 216 168 8 24 L.S. 6 ACTA BOND $H FMAP 2 PLAN 5 SIZE 0.07 0.12 0.21 TEMP -173 WGHT 0.030000 1.230300 FVAR 0.06675 MOLE 1 S1 4 0.154566 0.947028 0.494698 11.00000 0.02378 0.02550 = 0.01677 0.00155 0.00114 -0.00423 S2 4 0.177757 0.974887 0.235525 11.00000 0.02010 0.02101 = 0.02017 0.00101 -0.00267 0.00073 S3 4 0.380218 0.743193 0.366186 11.00000 0.02703 0.02117 = 0.02924 0.00068 0.00370 0.00484 N1 3 0.296084 0.951275 0.370721 11.00000 0.01819 0.01456 = 0.01510 0.00074 0.00062 0.00268 C1 1 0.239919 1.029252 0.382011 11.00000 0.01717 0.01656 = 0.01426 -0.00238 -0.00327 0.00167 C2 1 0.255485 1.109294 0.345035 11.00000 0.02150 0.02053 = 0.01748 0.00007 0.00051 -0.00157 AFIX 43 H2 2 0.305029 1.111704 0.316062 11.00000 -1.20000 AFIX 0 C3 1 0.201014 1.185152 0.349288 11.00000 0.03464 0.01546 = 0.02445 0.00132 -0.00514 0.00138 AFIX 43 H3 2 0.212790 1.238328 0.323114 11.00000 -1.20000 AFIX 0 C4 1 0.129068 1.182888 0.392097 11.00000 0.02405 0.01816 = 0.03230 -0.00312 -0.00315 0.00618 AFIX 43 H4 2 0.089104 1.232903 0.393657 11.00000 -1.20000 AFIX 0 C5 1 0.116591 1.107187 0.432154 11.00000 0.01901 0.02586 = 0.02344 -0.00667 -0.00042 0.00184 AFIX 43 H5 2 0.069107 1.107466 0.463140 11.00000 -1.20000 AFIX 0 C6 1 0.170433 1.030004 0.429395 11.00000 0.01791 0.01629 = 0.01803 -0.00188 -0.00134 -0.00259 C7 1 0.336785 0.942845 0.305793 11.00000 0.01997 0.01343 = 0.01715 0.00294 0.00226 -0.00048 C8 1 0.428076 0.932911 0.302597 11.00000 0.01951 0.01977 = 0.02155 0.00221 -0.00153 -0.00033 AFIX 43 H8 2 0.461358 0.938375 0.342833 11.00000 -1.20000 AFIX 0 C9 1 0.471329 0.915432 0.242876 11.00000 0.01910 0.02375 = 0.02850 0.00111 0.00735 0.00035 AFIX 43 H9 2 0.533137 0.906889 0.242736 11.00000 -1.20000 AFIX 0 C10 1 0.424576 0.910345 0.183112 11.00000 0.02953 0.03001 = 0.02180 -0.00002 0.00844 0.00208 AFIX 43 H10 2 0.453567 0.896406 0.142030 11.00000 -1.20000 AFIX 0 C11 1 0.335020 0.925899 0.184284 11.00000 0.02768 0.01994 = 0.02106 0.00116 0.00323 0.00232 AFIX 43 H11 2 0.303218 0.925116 0.143158 11.00000 -1.20000 AFIX 0 C12 1 0.289890 0.942808 0.244636 11.00000 0.02055 0.01654 = 0.01854 -0.00089 0.00278 0.00007 C13 1 0.343453 0.917111 0.427177 11.00000 0.01492 0.02116 = 0.01711 0.00536 0.00162 0.00116 C14 1 0.358913 0.977434 0.480715 11.00000 0.01706 0.02413 = 0.02108 0.00133 -0.00086 -0.00203 AFIX 43 H14 2 0.341900 1.039867 0.476116 11.00000 -1.20000 AFIX 0 C15 1 0.398194 0.949347 0.540275 11.00000 0.01740 0.03515 = 0.01623 0.00217 0.00133 -0.00202 AFIX 43 H15 2 0.405283 0.991244 0.576518 11.00000 -1.20000 AFIX 0 C16 1 0.426914 0.859598 0.546249 11.00000 0.01682 0.04090 = 0.02142 0.01049 0.00149 0.00241 AFIX 43 H16 2 0.453351 0.838924 0.586816 11.00000 -1.20000 AFIX 0 C17 1 0.416633 0.800313 0.492359 11.00000 0.01924 0.02974 = 0.02863 0.00994 0.00425 0.00252 AFIX 43 H17 2 0.438618 0.739502 0.496171 11.00000 -1.20000 AFIX 0 C18 1 0.375437 0.826201 0.432903 11.00000 0.01905 0.01991 = 0.02256 0.00231 0.00323 0.00290 C19 1 0.060011 0.879136 0.466319 11.00000 0.02183 0.02785 = 0.02392 0.00344 0.00369 -0.00466 AFIX 23 H19A 2 0.038324 0.839499 0.503225 11.00000 -1.20000 H19B 2 0.011726 0.920056 0.451773 11.00000 -1.20000 AFIX 0 C20 1 0.122989 0.863933 0.223828 11.00000 0.02277 0.02598 = 0.02271 -0.00172 -0.00370 -0.00305 AFIX 23 H20A 2 0.061729 0.873468 0.208774 11.00000 -1.20000 H20B 2 0.154052 0.827432 0.189195 11.00000 -1.20000 AFIX 0 C21 1 0.286899 0.666801 0.382429 11.00000 0.03623 0.01622 = 0.03490 0.00155 0.00355 0.00025 AFIX 23 H21A 2 0.290705 0.611851 0.353246 11.00000 -1.20000 H21B 2 0.287573 0.646383 0.429957 11.00000 -1.20000 AFIX 0 C22 1 0.091201 0.821917 0.408679 11.00000 0.02038 0.02093 = 0.02326 0.00274 0.00041 -0.00889 C23 1 0.075893 0.850075 0.343603 11.00000 0.02127 0.02241 = 0.02542 -0.00040 -0.00448 -0.00392 AFIX 43 H23 2 0.031658 0.894560 0.335133 11.00000 -1.20000 AFIX 0 C24 1 0.124189 0.814489 0.289643 11.00000 0.02415 0.02056 = 0.02225 -0.00007 -0.00342 -0.00539 C25 1 0.186955 0.747960 0.302088 11.00000 0.02951 0.01560 = 0.02482 -0.00432 0.00141 -0.00280 AFIX 43 H25 2 0.219023 0.722099 0.265726 11.00000 -1.20000 AFIX 0 C26 1 0.203430 0.718598 0.367892 11.00000 0.02858 0.01438 = 0.03139 0.00192 -0.00297 -0.00352 C27 1 0.154809 0.753966 0.420279 11.00000 0.02869 0.01923 = 0.02354 0.00580 0.00008 -0.00350 AFIX 43 H27 2 0.164411 0.732155 0.464739 11.00000 -1.20000 AFIX 0 MOLE 2 S4 4 0.128004 0.402048 0.242487 11.00000 0.02821 0.02923 = 0.01961 0.00117 0.00303 0.00363 S5 4 0.156228 0.458107 -0.016240 11.00000 0.02018 0.02193 = 0.02266 0.00197 -0.00119 0.00122 S6 4 0.363626 0.223848 0.100462 11.00000 0.02761 0.02172 = 0.02981 0.00364 0.01215 0.00644 N2 3 0.272225 0.423707 0.120016 11.00000 0.02043 0.01894 = 0.01704 0.00231 0.00284 0.00629 C28 1 0.214083 0.498105 0.135826 11.00000 0.02044 0.02066 = 0.01712 -0.00254 -0.00471 0.00484 C29 1 0.228326 0.582174 0.104052 11.00000 0.02467 0.02033 = 0.02257 -0.00205 -0.00283 0.00240 AFIX 43 H29 2 0.278939 0.589383 0.076636 11.00000 -1.20000 AFIX 0 C30 1 0.171441 0.655208 0.111071 11.00000 0.03075 0.01729 = 0.02738 -0.00156 -0.01018 0.00317 AFIX 43 H30 2 0.182425 0.711186 0.088021 11.00000 -1.20000 AFIX 0 C31 1 0.098756 0.646593 0.151596 11.00000 0.02563 0.01957 = 0.03350 -0.00805 -0.00933 0.00661 AFIX 43 H31 2 0.057036 0.694907 0.154422 11.00000 -1.20000 AFIX 0 C32 1 0.087166 0.567080 0.188038 11.00000 0.01923 0.02558 = 0.02470 -0.00983 -0.00109 0.00394 AFIX 43 H32 2 0.038915 0.563104 0.218178 11.00000 -1.20000 AFIX 0 C33 1 0.143827 0.492006 0.182286 11.00000 0.02113 0.02152 = 0.02168 -0.00374 -0.00343 0.00285 C34 1 0.315265 0.427661 0.055274 11.00000 0.01899 0.01356 = 0.02014 0.00461 0.00348 0.00243 C35 1 0.406689 0.427757 0.053956 11.00000 0.02199 0.01796 = 0.02413 0.00454 -0.00227 0.00041 AFIX 43 H35 2 0.437796 0.428650 0.095392 11.00000 -1.20000 AFIX 0 C36 1 0.453691 0.426598 -0.005534 11.00000 0.01798 0.02189 = 0.03176 0.00491 0.00426 -0.00060 AFIX 43 H36 2 0.515996 0.424715 -0.004541 11.00000 -1.20000 AFIX 0 C37 1 0.409738 0.428190 -0.066780 11.00000 0.02588 0.02529 = 0.02261 0.00121 0.00733 -0.00268 AFIX 43 H37 2 0.441350 0.425910 -0.107962 11.00000 -1.20000 AFIX 0 C38 1 0.319056 0.433158 -0.066690 11.00000 0.03099 0.02049 = 0.01528 0.00095 0.00162 -0.00150 AFIX 43 H38 2 0.288873 0.436402 -0.108464 11.00000 -1.20000 AFIX 0 C39 1 0.270456 0.433549 -0.006905 11.00000 0.02108 0.01315 = 0.02049 0.00274 0.00321 0.00182 C40 1 0.320796 0.384628 0.174815 11.00000 0.01804 0.02695 = 0.01925 0.00951 0.00192 0.00396 C41 1 0.334195 0.437256 0.232517 11.00000 0.02412 0.03013 = 0.02421 0.00223 0.00004 0.00500 AFIX 43 H41 2 0.313261 0.498686 0.233172 11.00000 -1.20000 AFIX 0 C42 1 0.376719 0.403640 0.288815 11.00000 0.02197 0.04941 = 0.01772 0.00502 0.00007 0.00865 AFIX 43 H42 2 0.384012 0.441165 0.327526 11.00000 -1.20000 AFIX 0 C43 1 0.408677 0.314273 0.288103 11.00000 0.02752 0.05265 = 0.01945 0.01333 0.00549 0.01816 AFIX 43 H43 2 0.437178 0.289599 0.326593 11.00000 -1.20000 AFIX 0 C44 1 0.398523 0.262020 0.230989 11.00000 0.02349 0.03759 = 0.03283 0.01769 0.01100 0.01404 AFIX 43 H44 2 0.421371 0.201337 0.230684 11.00000 -1.20000 AFIX 0 C45 1 0.355874 0.294531 0.173197 11.00000 0.02154 0.02835 = 0.02301 0.00714 0.00836 0.00495 C46 1 0.038208 0.333121 0.206970 11.00000 0.02700 0.02933 = 0.02735 0.00136 0.01193 -0.00003 AFIX 23 H46A 2 0.017263 0.287839 0.240482 11.00000 -1.20000 H46B 2 -0.011566 0.373232 0.194284 11.00000 -1.20000 AFIX 0 C47 1 0.106436 0.346232 -0.035326 11.00000 0.02678 0.02952 = 0.02459 -0.00274 -0.00228 -0.00393 AFIX 23 H47A 2 0.045384 0.354636 -0.051217 11.00000 -1.20000 H47B 2 0.140193 0.314767 -0.071113 11.00000 -1.20000 AFIX 0 C48 1 0.274775 0.141114 0.113075 11.00000 0.03826 0.01780 = 0.03130 0.00541 0.01322 0.00511 AFIX 23 H48A 2 0.280989 0.089176 0.081286 11.00000 -1.20000 H48B 2 0.276516 0.116629 0.159542 11.00000 -1.20000 AFIX 0 C49 1 0.073405 0.284879 0.146119 11.00000 0.02207 0.02226 = 0.02607 0.00138 0.00725 -0.00462 C50 1 0.056554 0.318870 0.082645 11.00000 0.01952 0.02273 = 0.03141 -0.00196 0.00283 -0.00181 AFIX 43 H50 2 0.010322 0.361723 0.076158 11.00000 -1.20000 AFIX 0 C51 1 0.107430 0.290407 0.027591 11.00000 0.02362 0.02156 = 0.02610 -0.00288 0.00280 -0.00628 C52 1 0.172169 0.225132 0.036687 11.00000 0.02912 0.01732 = 0.02723 -0.00298 0.00734 -0.00338 AFIX 43 H52 2 0.204908 0.203784 -0.000878 11.00000 -1.20000 AFIX 0 C53 1 0.189761 0.190307 0.100940 11.00000 0.03137 0.01304 = 0.03129 0.00176 0.00730 -0.00346 C54 1 0.139061 0.219049 0.154607 11.00000 0.02845 0.02019 = 0.03008 0.00610 0.00560 -0.00169 AFIX 43 H54 2 0.149037 0.193612 0.197969 11.00000 -1.20000 HKLF 4 REM rap032_1m in Pca2(1) REM R1 = 0.0406 for 8962 Fo > 4sig(Fo) and 0.0491 for all 10009 data REM 559 parameters refined using 1 restraints END WGHT 0.0298 1.2458 REM Highest difference peak 0.363, deepest hole -0.354, 1-sigma level 0.057 Q1 1 0.1411 0.4480 0.2114 11.00000 0.05 0.36 Q2 1 0.3374 0.2615 0.1395 11.00000 0.05 0.35 Q3 1 0.3624 0.1748 0.1327 11.00000 0.05 0.35 Q4 1 0.3654 0.7830 0.4003 11.00000 0.05 0.34 Q5 1 0.1692 0.5040 -0.0493 11.00000 0.05 0.33 ; _cod_data_source_file ol3014073_si_003.cif _cod_data_source_block rap032_1m _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius Adding full bibliography for 1507879.cif. ; _cod_original_sg_symbol_H-M Pca2(1) _cod_database_code 1507879 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags S1 S 0.15457(4) 0.94703(5) 0.49470(3) 0.02202(14) Uani 1 1 d . S2 S 0.17776(4) 0.97489(4) 0.23553(3) 0.02043(13) Uani 1 1 d . S3 S 0.38022(5) 0.74319(5) 0.36619(4) 0.02581(15) Uani 1 1 d . N1 N 0.29608(13) 0.95127(14) 0.37072(10) 0.0159(4) Uani 1 1 d . C1 C 0.23992(16) 1.02925(17) 0.38201(12) 0.0160(5) Uani 1 1 d . C2 C 0.25548(18) 1.10929(17) 0.34503(13) 0.0198(5) Uani 1 1 d . H2 H 0.3050 1.1117 0.3161 0.024 Uiso 1 1 calc R C3 C 0.20101(19) 1.18515(19) 0.34929(14) 0.0248(6) Uani 1 1 d . H3 H 0.2128 1.2383 0.3231 0.030 Uiso 1 1 calc R C4 C 0.12907(18) 1.18289(18) 0.39210(14) 0.0248(6) Uani 1 1 d . H4 H 0.0891 1.2329 0.3937 0.030 Uiso 1 1 calc R C5 C 0.11659(17) 1.10719(19) 0.43215(14) 0.0228(6) Uani 1 1 d . H5 H 0.0691 1.1075 0.4631 0.027 Uiso 1 1 calc R C6 C 0.17043(16) 1.03000(17) 0.42940(13) 0.0174(5) Uani 1 1 d . C7 C 0.33679(17) 0.94284(17) 0.30579(13) 0.0169(5) Uani 1 1 d . C8 C 0.42808(17) 0.93291(18) 0.30260(13) 0.0203(5) Uani 1 1 d . H8 H 0.4614 0.9384 0.3428 0.024 Uiso 1 1 calc R C9 C 0.47133(16) 0.91543(18) 0.24288(15) 0.0238(5) Uani 1 1 d . H9 H 0.5331 0.9069 0.2427 0.029 Uiso 1 1 calc R C10 C 0.4246(2) 0.9103(2) 0.18311(14) 0.0271(6) Uani 1 1 d . H10 H 0.4536 0.8964 0.1420 0.033 Uiso 1 1 calc R C11 C 0.33502(19) 0.92590(18) 0.18428(14) 0.0229(6) Uani 1 1 d . H11 H 0.3032 0.9251 0.1432 0.027 Uiso 1 1 calc R C12 C 0.28989(16) 0.94281(16) 0.24464(13) 0.0185(5) Uani 1 1 d . C13 C 0.34345(16) 0.91711(18) 0.42718(13) 0.0177(5) Uani 1 1 d . C14 C 0.35891(16) 0.97743(18) 0.48072(14) 0.0208(5) Uani 1 1 d . H14 H 0.3419 1.0399 0.4761 0.025 Uiso 1 1 calc R C15 C 0.39819(17) 0.9493(2) 0.54028(14) 0.0229(6) Uani 1 1 d . H15 H 0.4053 0.9912 0.5765 0.028 Uiso 1 1 calc R C16 C 0.42691(18) 0.8596(2) 0.54625(14) 0.0264(6) Uani 1 1 d . H16 H 0.4534 0.8389 0.5868 0.032 Uiso 1 1 calc R C17 C 0.41663(16) 0.8003(2) 0.49236(15) 0.0259(6) Uani 1 1 d . H17 H 0.4386 0.7395 0.4962 0.031 Uiso 1 1 calc R C18 C 0.37544(17) 0.82620(18) 0.43290(13) 0.0205(5) Uani 1 1 d . C19 C 0.06001(18) 0.8791(2) 0.46632(14) 0.0245(6) Uani 1 1 d . H19A H 0.0383 0.8395 0.5032 0.029 Uiso 1 1 calc R H19B H 0.0117 0.9201 0.4518 0.029 Uiso 1 1 calc R C20 C 0.12299(18) 0.86393(19) 0.22383(14) 0.0238(6) Uani 1 1 d . H20A H 0.0617 0.8735 0.2088 0.029 Uiso 1 1 calc R H20B H 0.1541 0.8274 0.1892 0.029 Uiso 1 1 calc R C21 C 0.28690(19) 0.66680(19) 0.38243(16) 0.0291(7) Uani 1 1 d . H21A H 0.2907 0.6119 0.3532 0.035 Uiso 1 1 calc R H21B H 0.2876 0.6464 0.4300 0.035 Uiso 1 1 calc R C22 C 0.09120(17) 0.82192(18) 0.40868(14) 0.0215(6) Uani 1 1 d . C23 C 0.07589(18) 0.85007(19) 0.34360(14) 0.0230(6) Uani 1 1 d . H23 H 0.0317 0.8946 0.3351 0.028 Uiso 1 1 calc R C24 C 0.12419(18) 0.81449(18) 0.28964(14) 0.0223(6) Uani 1 1 d . C25 C 0.18695(19) 0.74796(18) 0.30209(14) 0.0233(6) Uani 1 1 d . H25 H 0.2190 0.7221 0.2657 0.028 Uiso 1 1 calc R C26 C 0.20343(18) 0.71860(18) 0.36789(15) 0.0248(6) Uani 1 1 d . C27 C 0.15481(18) 0.75397(19) 0.42028(15) 0.0238(6) Uani 1 1 d . H27 H 0.1644 0.7322 0.4647 0.029 Uiso 1 1 calc R S4 S 0.12800(5) 0.40205(5) 0.24249(4) 0.02568(15) Uani 1 1 d . S5 S 0.15623(4) 0.45811(5) -0.01624(3) 0.02159(14) Uani 1 1 d . S6 S 0.36363(5) 0.22385(5) 0.10046(4) 0.02638(16) Uani 1 1 d . N2 N 0.27223(14) 0.42371(15) 0.12002(11) 0.0188(5) Uani 1 1 d . C28 C 0.21408(17) 0.49811(18) 0.13583(12) 0.0194(5) Uani 1 1 d . C29 C 0.22833(18) 0.58217(18) 0.10405(14) 0.0225(6) Uani 1 1 d . H29 H 0.2789 0.5894 0.0766 0.027 Uiso 1 1 calc R C30 C 0.17144(18) 0.65521(19) 0.11107(14) 0.0251(6) Uani 1 1 d . H30 H 0.1824 0.7112 0.0880 0.030 Uiso 1 1 calc R C31 C 0.09876(19) 0.64659(19) 0.15160(15) 0.0262(6) Uani 1 1 d . H31 H 0.0570 0.6949 0.1544 0.031 Uiso 1 1 calc R C32 C 0.08717(18) 0.56708(19) 0.18804(14) 0.0232(6) Uani 1 1 d . H32 H 0.0389 0.5631 0.2182 0.028 Uiso 1 1 calc R C33 C 0.14383(18) 0.49201(18) 0.18229(14) 0.0214(6) Uani 1 1 d . C34 C 0.31527(16) 0.42766(17) 0.05527(13) 0.0176(5) Uani 1 1 d . C35 C 0.40669(17) 0.42776(18) 0.05396(14) 0.0214(5) Uani 1 1 d . H35 H 0.4378 0.4286 0.0954 0.026 Uiso 1 1 calc R C36 C 0.45369(17) 0.42660(18) -0.00553(15) 0.0239(6) Uani 1 1 d . H36 H 0.5160 0.4247 -0.0045 0.029 Uiso 1 1 calc R C37 C 0.40974(18) 0.42819(19) -0.06678(14) 0.0246(6) Uani 1 1 d . H37 H 0.4413 0.4259 -0.1080 0.030 Uiso 1 1 calc R C38 C 0.31906(19) 0.43316(18) -0.06669(13) 0.0223(6) Uani 1 1 d . H38 H 0.2889 0.4364 -0.1085 0.027 Uiso 1 1 calc R C39 C 0.27046(15) 0.43355(16) -0.00691(14) 0.0182(5) Uani 1 1 d . C40 C 0.32080(17) 0.38463(19) 0.17481(13) 0.0214(6) Uani 1 1 d . C41 C 0.33420(17) 0.4373(2) 0.23252(15) 0.0262(6) Uani 1 1 d . H41 H 0.3133 0.4987 0.2332 0.031 Uiso 1 1 calc R C42 C 0.37672(18) 0.4036(2) 0.28882(15) 0.0297(7) Uani 1 1 d . H42 H 0.3840 0.4412 0.3275 0.036 Uiso 1 1 calc R C43 C 0.40868(19) 0.3143(2) 0.28810(15) 0.0332(7) Uani 1 1 d . H43 H 0.4372 0.2896 0.3266 0.040 Uiso 1 1 calc R C44 C 0.39852(18) 0.2620(2) 0.23099(15) 0.0313(7) Uani 1 1 d . H44 H 0.4214 0.2013 0.2307 0.038 Uiso 1 1 calc R C45 C 0.35587(18) 0.2945(2) 0.17320(14) 0.0243(6) Uani 1 1 d . C46 C 0.03821(19) 0.3331(2) 0.20697(14) 0.0279(6) Uani 1 1 d . H46A H 0.0173 0.2878 0.2405 0.033 Uiso 1 1 calc R H46B H -0.0116 0.3732 0.1943 0.033 Uiso 1 1 calc R C47 C 0.10644(19) 0.3462(2) -0.03533(14) 0.0270(6) Uani 1 1 d . H47A H 0.0454 0.3546 -0.0512 0.032 Uiso 1 1 calc R H47B H 0.1402 0.3148 -0.0711 0.032 Uiso 1 1 calc R C48 C 0.27477(19) 0.14111(19) 0.11307(15) 0.0291(7) Uani 1 1 d . H48A H 0.2810 0.0892 0.0813 0.035 Uiso 1 1 calc R H48B H 0.2765 0.1166 0.1595 0.035 Uiso 1 1 calc R C49 C 0.07341(18) 0.28488(19) 0.14612(14) 0.0235(6) Uani 1 1 d . C50 C 0.05655(18) 0.31887(19) 0.08264(14) 0.0246(6) Uani 1 1 d . H50 H 0.0103 0.3617 0.0762 0.029 Uiso 1 1 calc R C51 C 0.10743(18) 0.29041(19) 0.02759(14) 0.0238(6) Uani 1 1 d . C52 C 0.17217(19) 0.22513(18) 0.03669(15) 0.0246(6) Uani 1 1 d . H52 H 0.2049 0.2038 -0.0009 0.029 Uiso 1 1 calc R C53 C 0.18976(19) 0.19031(18) 0.10094(15) 0.0252(6) Uani 1 1 d . C54 C 0.13906(19) 0.21905(19) 0.15461(15) 0.0262(6) Uani 1 1 d . H54 H 0.1490 0.1936 0.1980 0.031 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0238(3) 0.0255(3) 0.0168(3) 0.0015(3) 0.0011(3) -0.0042(3) S2 0.0201(3) 0.0210(3) 0.0202(3) 0.0010(3) -0.0027(3) 0.0007(2) S3 0.0270(4) 0.0212(3) 0.0292(4) 0.0007(3) 0.0037(3) 0.0048(3) N1 0.0182(10) 0.0146(10) 0.0151(10) 0.0007(8) 0.0006(9) 0.0027(8) C1 0.0172(12) 0.0166(12) 0.0143(12) -0.0024(10) -0.0033(10) 0.0017(9) C2 0.0215(13) 0.0205(13) 0.0175(12) 0.0001(11) 0.0005(10) -0.0016(11) C3 0.0346(16) 0.0155(13) 0.0244(14) 0.0013(11) -0.0051(12) 0.0014(11) C4 0.0241(14) 0.0182(14) 0.0323(15) -0.0031(12) -0.0031(12) 0.0062(11) C5 0.0190(13) 0.0259(15) 0.0234(14) -0.0067(12) -0.0004(11) 0.0018(11) C6 0.0179(12) 0.0163(12) 0.0180(12) -0.0019(10) -0.0013(10) -0.0026(10) C7 0.0200(13) 0.0134(12) 0.0172(12) 0.0029(10) 0.0023(10) -0.0005(10) C8 0.0195(13) 0.0198(13) 0.0216(13) 0.0022(11) -0.0015(11) -0.0003(10) C9 0.0191(12) 0.0237(13) 0.0285(14) 0.0011(12) 0.0074(13) 0.0004(10) C10 0.0295(15) 0.0300(16) 0.0218(14) 0.0000(12) 0.0084(12) 0.0021(13) C11 0.0277(15) 0.0199(14) 0.0211(13) 0.0012(11) 0.0032(11) 0.0023(11) C12 0.0205(12) 0.0165(12) 0.0185(12) -0.0009(11) 0.0028(11) 0.0001(9) C13 0.0149(12) 0.0212(13) 0.0171(12) 0.0054(11) 0.0016(10) 0.0012(10) C14 0.0171(12) 0.0241(14) 0.0211(13) 0.0013(11) -0.0009(11) -0.0020(10) C15 0.0174(13) 0.0352(16) 0.0162(13) 0.0022(11) 0.0013(10) -0.0020(11) C16 0.0168(13) 0.0409(18) 0.0214(14) 0.0105(13) 0.0015(11) 0.0024(12) C17 0.0192(13) 0.0297(15) 0.0286(14) 0.0099(13) 0.0043(12) 0.0025(11) C18 0.0191(13) 0.0199(13) 0.0226(13) 0.0023(11) 0.0032(10) 0.0029(10) C19 0.0218(14) 0.0278(15) 0.0239(14) 0.0034(12) 0.0037(11) -0.0047(11) C20 0.0228(13) 0.0260(14) 0.0227(14) -0.0017(11) -0.0037(11) -0.0031(11) C21 0.0362(16) 0.0162(14) 0.0349(16) 0.0016(12) 0.0035(13) 0.0002(12) C22 0.0204(13) 0.0209(14) 0.0233(13) 0.0027(11) 0.0004(11) -0.0089(11) C23 0.0213(13) 0.0224(14) 0.0254(14) -0.0004(11) -0.0045(11) -0.0039(11) C24 0.0241(14) 0.0206(14) 0.0222(13) -0.0001(11) -0.0034(11) -0.0054(11) C25 0.0295(15) 0.0156(13) 0.0248(14) -0.0043(11) 0.0014(12) -0.0028(11) C26 0.0286(14) 0.0144(13) 0.0314(15) 0.0019(12) -0.0030(13) -0.0035(10) C27 0.0287(15) 0.0192(14) 0.0235(14) 0.0058(11) 0.0001(12) -0.0035(11) S4 0.0282(3) 0.0292(4) 0.0196(3) 0.0012(3) 0.0030(3) 0.0036(3) S5 0.0202(3) 0.0219(3) 0.0227(3) 0.0020(3) -0.0012(3) 0.0012(3) S6 0.0276(4) 0.0217(3) 0.0298(4) 0.0036(3) 0.0121(3) 0.0064(3) N2 0.0204(11) 0.0189(11) 0.0170(10) 0.0023(9) 0.0028(9) 0.0063(9) C28 0.0204(13) 0.0207(13) 0.0171(12) -0.0025(10) -0.0047(10) 0.0048(10) C29 0.0247(14) 0.0203(13) 0.0226(13) -0.0021(11) -0.0028(11) 0.0024(10) C30 0.0307(15) 0.0173(13) 0.0274(15) -0.0016(12) -0.0102(12) 0.0032(11) C31 0.0256(14) 0.0196(13) 0.0335(15) -0.0081(13) -0.0093(12) 0.0066(11) C32 0.0192(13) 0.0256(15) 0.0247(14) -0.0098(12) -0.0011(11) 0.0039(11) C33 0.0211(13) 0.0215(14) 0.0217(13) -0.0037(11) -0.0034(11) 0.0028(11) C34 0.0190(12) 0.0136(12) 0.0201(13) 0.0046(10) 0.0035(11) 0.0024(10) C35 0.0220(13) 0.0180(13) 0.0241(13) 0.0045(11) -0.0023(11) 0.0004(10) C36 0.0180(12) 0.0219(13) 0.0318(15) 0.0049(12) 0.0043(12) -0.0006(10) C37 0.0259(15) 0.0253(15) 0.0226(14) 0.0012(12) 0.0073(12) -0.0027(12) C38 0.0310(15) 0.0205(14) 0.0153(12) 0.0009(11) 0.0016(11) -0.0015(11) C39 0.0211(13) 0.0132(11) 0.0205(12) 0.0027(11) 0.0032(12) 0.0018(9) C40 0.0180(13) 0.0269(14) 0.0192(13) 0.0095(11) 0.0019(11) 0.0040(11) C41 0.0241(13) 0.0301(15) 0.0242(14) 0.0022(13) 0.0000(12) 0.0050(11) C42 0.0220(14) 0.0494(19) 0.0177(13) 0.0050(13) 0.0001(12) 0.0086(13) C43 0.0275(15) 0.053(2) 0.0194(14) 0.0133(14) 0.0055(12) 0.0182(14) C44 0.0235(14) 0.0376(16) 0.0328(16) 0.0177(14) 0.0110(13) 0.0140(12) C45 0.0215(14) 0.0283(15) 0.0230(13) 0.0071(12) 0.0084(11) 0.0050(11) C46 0.0270(14) 0.0293(16) 0.0274(14) 0.0014(12) 0.0119(12) 0.0000(12) C47 0.0268(15) 0.0295(15) 0.0246(14) -0.0027(12) -0.0023(12) -0.0039(12) C48 0.0383(17) 0.0178(14) 0.0313(16) 0.0054(12) 0.0132(14) 0.0051(12) C49 0.0221(14) 0.0223(14) 0.0261(14) 0.0014(12) 0.0073(12) -0.0046(11) C50 0.0195(13) 0.0227(14) 0.0314(16) -0.0020(12) 0.0028(12) -0.0018(11) C51 0.0236(14) 0.0216(14) 0.0261(14) -0.0029(12) 0.0028(11) -0.0063(11) C52 0.0291(15) 0.0173(14) 0.0272(15) -0.0030(11) 0.0073(12) -0.0034(11) C53 0.0314(15) 0.0130(12) 0.0313(15) 0.0018(12) 0.0073(13) -0.0035(11) C54 0.0284(15) 0.0202(14) 0.0301(15) 0.0061(12) 0.0056(13) -0.0017(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' 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 C6 S1 C19 104.31(12) C12 S2 C20 102.61(12) C18 S3 C21 104.31(13) C13 N1 C7 117.3(2) C13 N1 C1 117.0(2) C7 N1 C1 117.6(2) C2 C1 C6 118.0(2) C2 C1 N1 118.4(2) C6 C1 N1 123.6(2) C3 C2 C1 122.1(3) C3 C2 H2 118.9 C1 C2 H2 118.9 C2 C3 C4 119.5(3) C2 C3 H3 120.3 C4 C3 H3 120.3 C5 C4 C3 118.9(2) C5 C4 H4 120.5 C3 C4 H4 120.5 C4 C5 C6 122.9(3) C4 C5 H5 118.5 C6 C5 H5 118.5 C5 C6 C1 118.2(2) C5 C6 S1 115.9(2) C1 C6 S1 125.27(19) C8 C7 C12 117.7(2) C8 C7 N1 118.6(2) C12 C7 N1 123.7(2) C9 C8 C7 122.2(3) C9 C8 H8 118.9 C7 C8 H8 118.9 C8 C9 C10 120.0(2) C8 C9 H9 120.0 C10 C9 H9 120.0 C11 C10 C9 118.9(3) C11 C10 H10 120.5 C9 C10 H10 120.5 C10 C11 C12 121.8(3) C10 C11 H11 119.1 C12 C11 H11 119.1 C11 C12 C7 119.2(2) C11 C12 S2 115.4(2) C7 C12 S2 125.0(2) C14 C13 C18 117.9(2) C14 C13 N1 117.7(2) C18 C13 N1 124.4(2) C15 C14 C13 122.4(3) C15 C14 H14 118.8 C13 C14 H14 118.8 C16 C15 C14 119.2(3) C16 C15 H15 120.4 C14 C15 H15 120.4 C15 C16 C17 119.2(3) C15 C16 H16 120.4 C17 C16 H16 120.4 C16 C17 C18 122.6(3) C16 C17 H17 118.7 C18 C17 H17 118.7 C17 C18 C13 118.5(2) C17 C18 S3 115.2(2) C13 C18 S3 125.8(2) C22 C19 S1 106.63(19) C22 C19 H19A 110.4 S1 C19 H19A 110.4 C22 C19 H19B 110.4 S1 C19 H19B 110.4 H19A C19 H19B 108.6 C24 C20 S2 107.97(18) C24 C20 H20A 110.1 S2 C20 H20A 110.1 C24 C20 H20B 110.1 S2 C20 H20B 110.1 H20A C20 H20B 108.4 C26 C21 S3 108.48(19) C26 C21 H21A 110.0 S3 C21 H21A 110.0 C26 C21 H21B 110.0 S3 C21 H21B 110.0 H21A C21 H21B 108.4 C23 C22 C27 118.8(3) C23 C22 C19 120.0(3) C27 C22 C19 119.1(3) C22 C23 C24 121.3(3) C22 C23 H23 119.3 C24 C23 H23 119.3 C25 C24 C23 119.1(3) C25 C24 C20 120.2(3) C23 C24 C20 119.1(2) C24 C25 C26 120.4(3) C24 C25 H25 119.8 C26 C25 H25 119.8 C27 C26 C25 119.7(3) C27 C26 C21 119.8(3) C25 C26 C21 118.9(3) C26 C27 C22 120.7(3) C26 C27 H27 119.6 C22 C27 H27 119.6 C33 S4 C46 104.10(13) C39 S5 C47 104.25(12) C45 S6 C48 102.76(13) C40 N2 C28 116.9(2) C40 N2 C34 117.2(2) C28 N2 C34 116.4(2) C29 C28 C33 117.9(2) C29 C28 N2 117.9(2) C33 C28 N2 124.2(2) C30 C29 C28 122.2(3) C30 C29 H29 118.9 C28 C29 H29 118.9 C31 C30 C29 119.7(3) C31 C30 H30 120.2 C29 C30 H30 120.2 C30 C31 C32 119.2(3) C30 C31 H31 120.4 C32 C31 H31 120.4 C31 C32 C33 122.4(3) C31 C32 H32 118.8 C33 C32 H32 118.8 C32 C33 C28 118.1(3) C32 C33 S4 115.8(2) C28 C33 S4 125.7(2) C35 C34 C39 117.8(2) C35 C34 N2 118.1(2) C39 C34 N2 124.1(2) C36 C35 C34 122.3(3) C36 C35 H35 118.9 C34 C35 H35 118.9 C35 C36 C37 119.9(2) C35 C36 H36 120.0 C37 C36 H36 120.0 C38 C37 C36 118.8(3) C38 C37 H37 120.6 C36 C37 H37 120.6 C37 C38 C39 122.0(3) C37 C38 H38 119.0 C39 C38 H38 119.0 C38 C39 C34 119.0(2) C38 C39 S5 115.4(2) C34 C39 S5 124.98(19) C41 C40 C45 118.2(2) C41 C40 N2 118.8(2) C45 C40 N2 123.0(2) C42 C41 C40 122.6(3) C42 C41 H41 118.7 C40 C41 H41 118.7 C41 C42 C43 119.2(3) C41 C42 H42 120.4 C43 C42 H42 120.4 C44 C43 C42 119.2(3) C44 C43 H43 120.4 C42 C43 H43 120.4 C43 C44 C45 122.8(3) C43 C44 H44 118.6 C45 C44 H44 118.6 C44 C45 C40 118.0(3) C44 C45 S6 116.1(2) C40 C45 S6 125.4(2) C49 C46 S4 107.43(19) C49 C46 H46A 110.2 S4 C46 H46A 110.2 C49 C46 H46B 110.2 S4 C46 H46B 110.2 H46A C46 H46B 108.5 C51 C47 S5 107.85(19) C51 C47 H47A 110.1 S5 C47 H47A 110.1 C51 C47 H47B 110.1 S5 C47 H47B 110.1 H47A C47 H47B 108.5 C53 C48 S6 107.60(18) C53 C48 H48A 110.2 S6 C48 H48A 110.2 C53 C48 H48B 110.2 S6 C48 H48B 110.2 H48A C48 H48B 108.5 C50 C49 C54 119.4(3) C50 C49 C46 120.2(3) C54 C49 C46 118.8(3) C49 C50 C51 120.3(3) C49 C50 H50 119.9 C51 C50 H50 119.9 C52 C51 C50 119.7(3) C52 C51 C47 119.5(3) C50 C51 C47 119.1(3) C51 C52 C53 120.4(3) C51 C52 H52 119.8 C53 C52 H52 119.8 C54 C53 C52 119.1(3) C54 C53 C48 120.2(3) C52 C53 C48 119.0(3) C53 C54 C49 121.0(3) C53 C54 H54 119.5 C49 C54 H54 119.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 C6 1.789(3) S1 C19 1.836(3) S2 C12 1.781(3) S2 C20 1.834(3) S3 C18 1.796(3) S3 C21 1.834(3) N1 C13 1.424(3) N1 C7 1.437(3) N1 C1 1.440(3) C1 C2 1.398(3) C1 C6 1.417(3) C2 C3 1.385(4) C2 H2 0.9500 C3 C4 1.388(4) C3 H3 0.9500 C4 C5 1.373(4) C4 H4 0.9500 C5 C6 1.393(4) C5 H5 0.9500 C7 C8 1.400(4) C7 C12 1.410(4) C8 C9 1.381(4) C8 H8 0.9500 C9 C10 1.387(4) C9 H9 0.9500 C10 C11 1.384(4) C10 H10 0.9500 C11 C12 1.404(4) C11 H11 0.9500 C13 C14 1.400(4) C13 C18 1.416(4) C14 C15 1.388(4) C14 H14 0.9500 C15 C16 1.384(4) C15 H15 0.9500 C16 C17 1.384(4) C16 H16 0.9500 C17 C18 1.390(4) C17 H17 0.9500 C19 C22 1.494(4) C19 H19A 0.9900 C19 H19B 0.9900 C20 C24 1.493(4) C20 H20A 0.9900 C20 H20B 0.9900 C21 C26 1.507(4) C21 H21A 0.9900 C21 H21B 0.9900 C22 C23 1.376(4) C22 C27 1.404(4) C23 C24 1.400(4) C23 H23 0.9500 C24 C25 1.384(4) C25 C26 1.398(4) C25 H25 0.9500 C26 C27 1.377(4) C27 H27 0.9500 S4 C33 1.790(3) S4 C46 1.838(3) S5 C39 1.787(2) S5 C47 1.837(3) S6 C45 1.778(3) S6 C48 1.830(3) N2 C40 1.434(3) N2 C28 1.435(3) N2 C34 1.445(3) C28 C29 1.395(4) C28 C33 1.416(4) C29 C30 1.379(4) C29 H29 0.9500 C30 C31 1.375(4) C30 H30 0.9500 C31 C32 1.377(4) C31 H31 0.9500 C32 C33 1.398(4) C32 H32 0.9500 C34 C35 1.393(4) C34 C39 1.414(4) C35 C36 1.382(4) C35 H35 0.9500 C36 C37 1.389(4) C36 H36 0.9500 C37 C38 1.384(4) C37 H37 0.9500 C38 C39 1.400(4) C38 H38 0.9500 C40 C41 1.394(4) C40 C45 1.417(4) C41 C42 1.382(4) C41 H41 0.9500 C42 C43 1.390(4) C42 H42 0.9500 C43 C44 1.375(4) C43 H43 0.9500 C44 C45 1.402(4) C44 H44 0.9500 C46 C49 1.498(4) C46 H46A 0.9900 C46 H46B 0.9900 C47 C51 1.491(4) C47 H47A 0.9900 C47 H47B 0.9900 C48 C53 1.500(4) C48 H48A 0.9900 C48 H48B 0.9900 C49 C50 1.379(4) C49 C54 1.396(4) C50 C51 1.403(4) C50 H50 0.9500 C51 C52 1.382(4) C52 C53 1.399(4) C52 H52 0.9500 C53 C54 1.382(4) C54 H54 0.9500 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30651948 2 PubChem 139040304