#------------------------------------------------------------------------------ #$Date: 2015-02-25 15:01:53 +0200 (Wed, 25 Feb 2015) $ #$Revision: 132410 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/07/51/4075185.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_4075185 loop_ _publ_author_name 'Herrmann, Wolfgang A.' 'Baskakov, Denys' 'Herdtweck, Eberhardt' 'Hoffmann, Stephan D.' 'Bunlaksananusorn, Tanasri' 'Rampf, Florian' 'Rodefeld, Lars' _publ_section_title ; Chiral N-Heterocyclic Carbene Ligands Derived from 2,2‘-Bipiperidine and Partially Reduced Biisoquinoline:  Rhodium and Iridium Complexes in Asymmetric Catalysis† ; _journal_issue 10 _journal_name_full Organometallics _journal_page_first 2449 _journal_paper_doi 10.1021/om060098b _journal_volume 25 _journal_year 2006 _chemical_absolute_configuration ad _chemical_formula_moiety 'C27 H30 Cl Ir N2' _chemical_formula_sum 'C27 H30 Cl Ir N2' _chemical_formula_weight 610.20 _chemical_name_systematic ? _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.8469(1) _cell_length_b 14.3361(1) _cell_length_c 19.9183(1) _cell_measurement_reflns_used 34443 _cell_measurement_temperature 173(1) _cell_measurement_theta_max 25.30 _cell_measurement_theta_min 3.13 _cell_volume 2240.69(3) _computing_cell_refinement 'CrysAlis (Oxford, 2005)' _computing_data_collection 'CrysAlis (Oxford, 2005)' _computing_data_reduction 'CrysAlis (Oxford, 2005)' _computing_molecular_graphics 'PLATON (Spek, 2005)' _computing_publication_material 'PLATON (Spek, 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1998)' _computing_structure_solution 'SIR92 (Altomare, 1994)' _diffrn_ambient_temperature 173(1) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Xcalibur \k-CCD diffractometer' _diffrn_measurement_method 'phi- and omega-rotation' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0417 _diffrn_reflns_av_sigmaI/netI 0.0137 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 62018 _diffrn_reflns_theta_full 25.30 _diffrn_reflns_theta_max 25.30 _diffrn_reflns_theta_min 3.13 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 6.096 _exptl_absorpt_correction_T_max 0.608 _exptl_absorpt_correction_T_min 0.159 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Absorption correction during scaling procedure(Oxford, 2005). ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.809 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_description fragment _exptl_crystal_F_000 1200 _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _refine_diff_density_max 2.413 _refine_diff_density_min -1.190 _refine_diff_density_rms 0.134 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.031(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.204 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 280 _refine_ls_number_reflns 4086 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.204 _refine_ls_R_factor_all 0.0326 _refine_ls_R_factor_gt 0.0319 _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^)+(0.0091P)^2^+14.7496P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0646 _refine_ls_wR_factor_ref 0.0652 _reflns_number_gt 3997 _reflns_number_total 4086 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file om060098bsi20060201_054526.cif _[local]_cod_data_source_block BASG-1043-173 _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 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_database_code 4075185 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 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 Ir 0.0228(1) 0.0239(1) 0.0222(1) 0.0037(1) -0.0032(1) -0.0006(1) Cl 0.0195(7) 0.0339(8) 0.0288(8) 0.0069(8) 0.0018(6) -0.0014(8) N1 0.032(3) 0.021(3) 0.022(3) -0.001(2) -0.004(3) -0.001(3) N2 0.032(3) 0.023(3) 0.024(3) -0.008(2) -0.008(2) 0.010(2) C1 0.019(3) 0.027(3) 0.029(3) 0.005(3) 0.008(3) -0.001(3) C2 0.046(5) 0.023(4) 0.025(4) -0.001(3) -0.003(3) 0.001(3) C3 0.044(4) 0.025(4) 0.023(4) 0.001(3) 0.003(3) 0.004(3) C4 0.030(4) 0.032(4) 0.022(4) 0.003(3) -0.003(3) 0.000(3) C5 0.027(4) 0.029(4) 0.021(3) 0.003(3) 0.000(3) 0.001(3) C6 0.029(4) 0.020(3) 0.023(3) 0.000(3) -0.001(3) 0.001(3) C7 0.029(4) 0.022(3) 0.020(3) 0.002(3) -0.005(3) 0.003(3) C8 0.032(4) 0.027(4) 0.020(3) -0.004(3) 0.000(3) 0.000(3) C9 0.033(4) 0.025(4) 0.029(4) -0.003(3) 0.001(3) 0.002(3) C10 0.042(5) 0.024(4) 0.031(4) 0.001(3) -0.003(4) 0.000(3) C11 0.035(4) 0.023(3) 0.035(4) -0.003(3) -0.008(4) 0.012(4) C12 0.029(4) 0.049(5) 0.040(5) 0.016(4) -0.003(3) -0.012(3) C13 0.029(4) 0.051(5) 0.032(4) 0.000(3) -0.006(3) -0.007(3) C14 0.033(4) 0.059(5) 0.043(5) -0.011(4) 0.003(4) 0.014(4) C15 0.070(7) 0.092(8) 0.040(5) 0.009(5) 0.005(5) 0.064(6) C16 0.029(4) 0.043(4) 0.026(3) 0.006(4) -0.004(3) 0.021(4) C17 0.022(3) 0.044(5) 0.019(3) 0.006(3) -0.006(3) -0.004(3) C18 0.058(6) 0.077(7) 0.034(5) 0.000(5) -0.011(4) -0.043(5) C19 0.056(5) 0.055(5) 0.042(5) 0.014(4) -0.010(4) -0.033(4) C20 0.043(5) 0.027(4) 0.035(4) 0.006(3) 0.000(4) 0.000(3) C21 0.059(6) 0.037(4) 0.028(4) 0.013(3) -0.004(4) -0.005(4) C22 0.063(6) 0.037(4) 0.022(4) 0.008(3) -0.001(4) -0.001(4) C23 0.047(5) 0.028(4) 0.025(4) 0.002(3) -0.003(3) 0.000(3) C24 0.040(4) 0.027(4) 0.031(4) -0.002(3) -0.007(3) -0.002(4) C25 0.040(5) 0.044(4) 0.036(4) -0.007(4) -0.010(3) -0.004(4) C26 0.044(6) 0.042(5) 0.047(5) -0.010(4) -0.004(4) -0.013(4) C27 0.044(5) 0.027(4) 0.048(5) 0.000(3) 0.002(4) -0.007(4) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Ir Ir Uani 0.30974(3) 0.53901(2) 0.26221(1) 1.000 0.0230(1) . . Cl Cl Uani 0.05627(19) 0.53700(14) 0.32619(8) 1.000 0.0274(4) . . N1 N Uani 0.0746(8) 0.6216(4) 0.1588(3) 1.000 0.0250(17) . . N2 N Uani 0.1506(7) 0.4816(4) 0.1302(3) 1.000 0.0263(17) . . C1 C Uani 0.1732(9) 0.5487(5) 0.1765(3) 1.000 0.0250(17) . . C2 C Uani 0.0755(11) 0.7131(5) 0.1906(4) 1.000 0.031(3) . . C3 C Uani -0.0543(11) 0.7771(5) 0.1578(3) 1.000 0.031(2) . . C4 C Uani -0.0397(10) 0.7731(5) 0.0820(3) 1.000 0.028(2) . . C5 C Uani -0.0271(9) 0.6855(5) 0.0527(3) 1.000 0.026(2) . . C6 C Uani -0.0334(9) 0.6031(4) 0.0993(3) 1.000 0.0240(19) . . C7 C Uani 0.0358(9) 0.5080(4) 0.0749(3) 1.000 0.0237(19) . . C8 C Uani -0.0977(9) 0.4344(5) 0.0624(3) 1.000 0.026(2) . . C9 C Uani -0.0901(10) 0.3473(5) 0.0946(4) 1.000 0.029(2) . . C10 C Uani 0.0473(11) 0.3245(5) 0.1447(4) 1.000 0.032(3) . . C11 C Uani 0.2051(11) 0.3849(5) 0.1349(4) 1.000 0.031(2) . . C12 C Uani 0.5226(10) 0.6072(6) 0.2214(4) 1.000 0.039(3) . . C13 C Uani 0.5369(10) 0.5102(6) 0.2072(4) 1.000 0.037(3) . . C14 C Uani 0.6573(9) 0.4466(6) 0.2433(4) 1.000 0.045(3) . . C15 C Uani 0.5934(14) 0.4105(8) 0.3095(5) 1.000 0.067(4) . . C16 C Uani 0.4522(9) 0.4671(6) 0.3399(3) 1.000 0.033(2) . . C17 C Uani 0.4532(9) 0.5603(5) 0.3561(3) 1.000 0.028(2) . . C18 C Uani 0.6063(13) 0.6206(8) 0.3438(4) 1.000 0.056(3) . . C19 C Uani 0.6219(12) 0.6580(6) 0.2743(4) 1.000 0.051(3) . . C20 C Uani -0.0371(11) 0.8531(5) 0.0419(4) 1.000 0.035(3) . . C21 C Uani -0.0229(12) 0.8444(6) -0.0273(4) 1.000 0.041(3) . . C22 C Uani -0.0106(12) 0.7571(6) -0.0562(4) 1.000 0.041(3) . . C23 C Uani -0.0129(10) 0.6770(5) -0.0171(4) 1.000 0.033(3) . . C24 C Uani -0.2286(9) 0.4522(5) 0.0170(3) 1.000 0.033(2) . . C25 C Uani -0.3534(10) 0.3866(6) 0.0038(4) 1.000 0.040(3) . . C26 C Uani -0.3468(11) 0.3005(6) 0.0357(4) 1.000 0.044(3) . . C27 C Uani -0.2166(11) 0.2816(5) 0.0807(4) 1.000 0.040(3) . . H21 H Uiso 0.19050 0.74090 0.18680 1.000 0.0380 calc R H22 H Uiso 0.04840 0.70630 0.23890 1.000 0.0380 calc R H31 H Uiso -0.17060 0.75810 0.17140 1.000 0.0370 calc R H32 H Uiso -0.03550 0.84190 0.17320 1.000 0.0370 calc R H61 H Uiso -0.15370 0.59440 0.11470 1.000 0.0290 calc R H71 H Uiso 0.10410 0.51750 0.03300 1.000 0.0280 calc R H101 H Uiso 0.07930 0.25800 0.14020 1.000 0.0390 calc R H102 H Uiso 0.00260 0.33410 0.19070 1.000 0.0390 calc R H111 H Uiso 0.28400 0.37700 0.17330 1.000 0.0370 calc R H112 H Uiso 0.26530 0.36630 0.09330 1.000 0.0370 calc R H121 H Uiso 0.44410 0.64240 0.19540 1.000 0.0470 calc R H131 H Uiso 0.46660 0.48450 0.17300 1.000 0.0440 calc R H141 H Uiso 0.76560 0.48040 0.25110 1.000 0.0540 calc R H142 H Uiso 0.68270 0.39270 0.21390 1.000 0.0540 calc R H151 H Uiso 0.55280 0.34570 0.30320 1.000 0.0810 calc R H152 H Uiso 0.68990 0.40860 0.34150 1.000 0.0810 calc R H161 H Uiso 0.34940 0.43450 0.34900 1.000 0.0390 calc R H171 H Uiso 0.35440 0.58730 0.37570 1.000 0.0340 calc R H181 H Uiso 0.60260 0.67390 0.37550 1.000 0.0680 calc R H182 H Uiso 0.70990 0.58400 0.35420 1.000 0.0680 calc R H191 H Uiso 0.74370 0.65710 0.26140 1.000 0.0610 calc R H192 H Uiso 0.58460 0.72400 0.27450 1.000 0.0610 calc R H201 H Uiso -0.04490 0.91310 0.06190 1.000 0.0420 calc R H211 H Uiso -0.02170 0.89850 -0.05480 1.000 0.0500 calc R H221 H Uiso -0.00040 0.75180 -0.10350 1.000 0.0490 calc R H231 H Uiso -0.00500 0.61730 -0.03740 1.000 0.0400 calc R H241 H Uiso -0.23230 0.51070 -0.00540 1.000 0.0390 calc R H251 H Uiso -0.44290 0.40030 -0.02670 1.000 0.0480 calc R H261 H Uiso -0.43120 0.25470 0.02670 1.000 0.0540 calc R H271 H Uiso -0.21340 0.22270 0.10250 1.000 0.0470 calc R loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' C C 0.0033 0.0016 '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_publ_flag Cl Ir C1 90.6(2) yes Cl Ir C12 152.2(2) yes Cl Ir C13 168.1(2) yes Cl Ir C16 92.48(18) yes Cl Ir C17 88.51(18) yes C1 Ir C12 93.6(3) yes C1 Ir C13 91.3(3) yes C1 Ir C16 155.3(3) yes C1 Ir C17 168.1(3) yes C12 Ir C13 39.3(3) yes C12 Ir C16 95.0(3) yes C12 Ir C17 81.8(3) yes C13 Ir C16 81.0(3) yes C13 Ir C17 92.1(3) yes C16 Ir C17 36.6(3) yes C1 N1 C2 125.6(6) yes C1 N1 C6 113.5(5) yes C2 N1 C6 120.8(6) yes C1 N2 C7 114.2(5) yes C1 N2 C11 126.8(6) yes C7 N2 C11 118.3(6) yes Ir C1 N1 125.4(5) yes Ir C1 N2 126.9(5) yes N1 C1 N2 107.5(6) yes N1 C2 C3 110.7(6) yes C2 C3 C4 110.8(6) no C3 C4 C5 117.3(6) no C3 C4 C20 122.7(6) no C5 C4 C20 120.1(6) no C4 C5 C6 116.7(5) no C4 C5 C23 120.1(6) no C6 C5 C23 123.2(6) no N1 C6 C5 109.6(5) yes N1 C6 C7 102.0(5) yes C5 C6 C7 119.2(5) no N2 C7 C6 101.9(5) yes N2 C7 C8 111.6(5) yes C6 C7 C8 115.2(6) no C7 C8 C9 121.1(6) no C7 C8 C24 119.5(6) no C9 C8 C24 119.4(7) no C8 C9 C10 121.7(7) no C8 C9 C27 118.6(7) no C10 C9 C27 119.6(7) no C9 C10 C11 112.0(6) no N2 C11 C10 108.1(6) yes Ir C12 C13 71.6(5) yes Ir C12 C19 111.6(5) yes C13 C12 C19 125.0(7) no Ir C13 C12 69.1(5) yes Ir C13 C14 113.5(5) yes C12 C13 C14 123.3(7) no C13 C14 C15 114.9(7) no C14 C15 C16 114.5(8) no Ir C16 C15 110.5(5) yes Ir C16 C17 73.1(4) yes C15 C16 C17 128.0(7) no Ir C17 C16 70.3(4) yes Ir C17 C18 110.5(5) yes C16 C17 C18 121.8(7) no C17 C18 C19 115.2(7) no C12 C19 C18 115.8(8) no C4 C20 C21 119.7(7) no C20 C21 C22 120.1(7) no C21 C22 C23 121.0(7) no C5 C23 C22 119.1(7) no C8 C24 C25 121.4(7) no C24 C25 C26 119.4(7) no C25 C26 C27 119.8(8) no C9 C27 C26 121.4(7) no N1 C2 H21 109.51 no N1 C2 H22 109.44 no C3 C2 H21 109.60 no C3 C2 H22 109.48 no H21 C2 H22 108.05 no C2 C3 H31 109.53 no C2 C3 H32 109.51 no C4 C3 H31 109.38 no C4 C3 H32 109.46 no H31 C3 H32 108.11 no N1 C6 H61 108.48 no C5 C6 H61 108.56 no C7 C6 H61 108.54 no N2 C7 H71 109.33 no C6 C7 H71 109.28 no C8 C7 H71 109.24 no C9 C10 H101 109.32 no C9 C10 H102 109.23 no C11 C10 H101 109.24 no C11 C10 H102 109.10 no H101 C10 H102 107.90 no N2 C11 H111 110.04 no N2 C11 H112 110.07 no C10 C11 H111 110.13 no C10 C11 H112 109.99 no H111 C11 H112 108.49 no Ir C12 H121 86.71 no C13 C12 H121 117.50 no C19 C12 H121 117.52 no Ir C13 H131 87.61 no C12 C13 H131 118.37 no C14 C13 H131 118.31 no C13 C14 H141 108.59 no C13 C14 H142 108.57 no C15 C14 H141 108.49 no C15 C14 H142 108.51 no H141 C14 H142 107.57 no C14 C15 H151 108.62 no C14 C15 H152 108.61 no C16 C15 H151 108.71 no C16 C15 H152 108.65 no H151 C15 H152 107.57 no Ir C16 H161 86.12 no C15 C16 H161 115.97 no C17 C16 H161 116.00 no Ir C17 H171 89.33 no C16 C17 H171 119.19 no C18 C17 H171 119.05 no C17 C18 H181 108.46 no C17 C18 H182 108.55 no C19 C18 H181 108.47 no C19 C18 H182 108.54 no H181 C18 H182 107.42 no C12 C19 H191 108.24 no C12 C19 H192 108.26 no C18 C19 H191 108.42 no C18 C19 H192 108.41 no H191 C19 H192 107.39 no C4 C20 H201 120.16 no C21 C20 H201 120.19 no C20 C21 H211 120.01 no C22 C21 H211 119.94 no C21 C22 H221 119.51 no C23 C22 H221 119.49 no C5 C23 H231 120.46 no C22 C23 H231 120.44 no C8 C24 H241 119.29 no C25 C24 H241 119.29 no C24 C25 H251 120.33 no C26 C25 H251 120.28 no C25 C26 H261 120.13 no C27 C26 H261 120.07 no C9 C27 H271 119.36 no C26 C27 H271 119.27 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ir Cl 2.3624(15) yes Ir C1 2.020(6) yes Ir C12 2.099(8) yes Ir C13 2.133(8) yes Ir C16 2.170(7) yes Ir C17 2.204(6) yes N1 C1 1.347(9) yes N1 C2 1.457(9) yes N1 C6 1.481(9) yes N2 C1 1.344(9) yes N2 C7 1.472(9) yes N2 C11 1.454(9) yes C2 C3 1.519(11) no C3 C4 1.515(8) no C4 C5 1.388(10) no C4 C20 1.398(10) no C5 C6 1.503(9) no C5 C23 1.400(10) no C6 C7 1.546(8) no C7 C8 1.508(10) no C8 C9 1.405(10) no C8 C24 1.392(9) no C9 C10 1.505(11) no C9 C27 1.396(11) no C10 C11 1.524(12) no C12 C13 1.424(12) no C12 C19 1.499(12) no C13 C14 1.497(11) no C14 C15 1.503(13) no C15 C16 1.501(13) no C16 C17 1.375(11) no C17 C18 1.500(13) no C18 C19 1.490(12) no C20 C21 1.389(11) no C21 C22 1.381(12) no C22 C23 1.388(11) no C24 C25 1.383(11) no C25 C26 1.389(12) no C26 C27 1.386(12) no C2 H21 0.9894 no C2 H22 0.9901 no C3 H31 0.9902 no C3 H32 0.9894 no C6 H61 1.0004 no C7 H71 1.0012 no C10 H101 0.9899 no C10 H102 0.9907 no C11 H111 0.9905 no C11 H112 0.9904 no C12 H121 0.9499 no C13 H131 0.9508 no C14 H141 0.9905 no C14 H142 0.9898 no C15 H151 0.9901 no C15 H152 0.9901 no C16 H161 0.9497 no C17 H171 0.9504 no C18 H181 0.9917 no C18 H182 0.9895 no C19 H191 0.9898 no C19 H192 0.9904 no C20 H201 0.9499 no C21 H211 0.9496 no C22 H221 0.9486 no C23 H231 0.9486 no C24 H241 0.9504 no C25 H251 0.9491 no C26 H261 0.9497 no C27 H271 0.9498 no