#------------------------------------------------------------------------------ #$Date: 2018-08-12 07:25:40 +0300 (Sun, 12 Aug 2018) $ #$Revision: 209623 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/00/28/7002881.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_7002881 loop_ _publ_author_name 'Chakraborty, Joy' 'Ray, Aurkie' 'Pilet, Guillaume' 'Chastanet, Guillaume' 'Luneau, Dominique' 'Ziessel, Raymond F.' 'Charbonni\`ere, Lo\"ic J.' 'Carrella, Luca' 'Rentschler, Eva' 'El Fallah, M. S.' 'Mitra, Samiran' _publ_section_title ; Syntheses, characterisation, magnetism and photoluminescence of a homodinuclear Ln(III)-Schiff base family ; _journal_coden_ASTM DTARAF _journal_issue 46 _journal_name_full 'Dalton Transactions' _journal_page_first 10263 _journal_page_last 10272 _journal_paper_doi 10.1039/b908910a _journal_year 2009 _chemical_formula_moiety ' C36 H36 N8 Nd2 O10 ' _chemical_formula_sum 'C36 H36 N8 Nd2 O10' _chemical_formula_weight 1029.20 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 04-02-12 _audit_creation_method CRYSTALS_ver_12-03-99 _cell_angle_alpha 90 _cell_angle_beta 110.732(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.911(5) _cell_length_b 11.938(5) _cell_length_c 13.960(5) _cell_measurement_reflns_used 4025 _cell_measurement_temperature 293(1) _cell_measurement_theta_max 33 _cell_measurement_theta_min 1 _cell_volume 2012.3(14) _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; _computing_publication_material ; CRYSTALS (Watkin et al 2003) ; _computing_structure_refinement ; CRYSTALS (Watkin et al 2003) ; _computing_structure_solution ; SIR97 (Altomare et al, 1999) ; _diffrn_ambient_temperature 293(1) _diffrn_measured_fraction_theta_full 0.959 _diffrn_measured_fraction_theta_max 0.849 _diffrn_measurement_device_type ; Nonius Kappa CCD ; _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.05 _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 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 9886 _diffrn_reflns_theta_full 26.904 _diffrn_reflns_theta_max 33.205 _diffrn_reflns_theta_min 1.848 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.615 _exptl_absorpt_correction_T_max 0.48 _exptl_absorpt_correction_T_min 0.38 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour ' colourless ' _exptl_crystal_density_diffrn 1.692 _exptl_crystal_density_meas 1.703 _exptl_crystal_description ' rhombic ' _exptl_crystal_F_000 1008 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.03 _refine_diff_density_max 1.00 _refine_diff_density_min -1.01 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1014 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 253 _refine_ls_number_reflns 4052 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0732 _refine_ls_R_factor_gt 0.0385 _refine_ls_shift/su_max 0.005467 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.01 0.279 0.627 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0685 _refine_ls_wR_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.0455 _reflns_limit_h_max 18 _reflns_limit_h_min -19 _reflns_limit_k_max 18 _reflns_limit_k_min 0 _reflns_limit_l_max 21 _reflns_limit_l_min 0 _reflns_number_gt 4052 _reflns_number_total 6550 _reflns_threshold_expression I>3.00u(I) _cod_data_source_file B908910A.txt _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'P 1 21/n 1 ' _cod_original_formula_sum ' C36 H36 N8 Nd2 O10 ' _cod_database_code 7002881 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_assembly _atom_site_refinement_disorder_group _atom_site_attached_hydrogens Nd1 Nd 0.019423(18) 0.159898(18) 0.025719(16) 0.0327 1.0000 Uani . . . . . . N1 N 0.0866(3) 0.3143(4) 0.2067(3) 0.0419 1.0000 Uani . . . . . . O2 O 0.0260(4) 0.3455(3) 0.1184(3) 0.0625 1.0000 Uani . . . . . . O3 O 0.1167(4) 0.2143(3) 0.2151(3) 0.0629 1.0000 Uani . . . . . . O4 O 0.1154(4) 0.3780(4) 0.2793(3) 0.0643 1.0000 Uani . . . . . . O5 O 0.1932(3) 0.1566(3) 0.0276(3) 0.0507 1.0000 Uani . . . . . . C6 C 0.2518(5) 0.1707(5) -0.0310(5) 0.0532 1.0000 Uani . . . . . . C7 C 0.3587(6) 0.1214(6) -0.0027(6) 0.0691 1.0000 Uani . . . . . . C8 C 0.4205(8) 0.1341(9) -0.0658(9) 0.0988 1.0000 Uani . . . . . . C9 C 0.3811(11) 0.1948(11) -0.1563(11) 0.1335 1.0000 Uani . . . . . . C10 C 0.2808(9) 0.2428(9) -0.1818(8) 0.1077 1.0000 Uani . . . . . . C11 C 0.2119(7) 0.2330(6) -0.1231(6) 0.0658 1.0000 Uani . . . . . . C12 C 0.1080(6) 0.2911(5) -0.1593(5) 0.0625 1.0000 Uani . . . . . . N13 N 0.0303(4) 0.2861(4) -0.1223(4) 0.0514 1.0000 Uani . . . . . . C14 C -0.0697(7) 0.3534(5) -0.1774(5) 0.0647 1.0000 Uani . . . . . . C15 C -0.1362(6) 0.3751(5) -0.1116(5) 0.0628 1.0000 Uani . . . . . . N16 N -0.1642(4) 0.2672(4) -0.0732(3) 0.0480 1.0000 Uani . . . . . . C17 C -0.2333(5) 0.2792(6) -0.0098(5) 0.0615 1.0000 Uani . . . . . . C18 C -0.2533(4) 0.1664(6) 0.0271(4) 0.0562 1.0000 Uani . . . . . . N19 N -0.1460(3) 0.1154(4) 0.0885(3) 0.0444 1.0000 Uani . . . . . . C20 C -0.1432(5) 0.0528(5) 0.1632(4) 0.0497 1.0000 Uani . . . . . . C21 C -0.0453(4) -0.0038(4) 0.2304(4) 0.0463 1.0000 Uani . . . . . . C22 C -0.0423(6) -0.0321(6) 0.3303(5) 0.0627 1.0000 Uani . . . . . . C23 C 0.0499(7) -0.0802(7) 0.4010(5) 0.0769 1.0000 Uani . . . . . . C24 C 0.1402(6) -0.1029(6) 0.3732(4) 0.0642 1.0000 Uani . . . . . . C25 C 0.1378(5) -0.0792(4) 0.2751(4) 0.0470 1.0000 Uani . . . . . . C26 C 0.0446(4) -0.0339(4) 0.2020(3) 0.0351 1.0000 Uani . . . . . . O27 O 0.0421(3) -0.0196(3) 0.1052(2) 0.0356 1.0000 Uani . . . . . . H262 H -0.1103 -0.0190 0.3487 0.0787 1.0000 Uiso . . . . . . H263 H 0.0526 -0.0979 0.4725 0.0925 1.0000 Uiso . . . . . . H264 H 0.2091 -0.1362 0.4252 0.0747 1.0000 Uiso . . . . . . H265 H 0.2050 -0.0954 0.2563 0.0544 1.0000 Uiso . . . . . . H181 H -0.3008 0.1736 0.0702 0.0634 1.0000 Uiso . . . . . . H182 H -0.2924 0.1166 -0.0331 0.0634 1.0000 Uiso . . . . . . H171 H -0.3055 0.3148 -0.0513 0.0683 1.0000 Uiso . . . . . . H172 H -0.1942 0.3284 0.0505 0.0683 1.0000 Uiso . . . . . . H151 H -0.2061 0.4157 -0.1519 0.0670 1.0000 Uiso . . . . . . H152 H -0.0923 0.4232 -0.0518 0.0670 1.0000 Uiso . . . . . . H141 H -0.0459 0.4265 -0.1990 0.0710 1.0000 Uiso . . . . . . H142 H -0.1161 0.3116 -0.2405 0.0710 1.0000 Uiso . . . . . . H112 H 0.3902 0.0772 0.0645 0.0929 1.0000 Uiso . . . . . . H113 H 0.4967 0.0995 -0.0457 0.1314 1.0000 Uiso . . . . . . H114 H 0.4245 0.2020 -0.2041 0.1823 1.0000 Uiso . . . . . . H115 H 0.2517 0.2905 -0.2463 0.1423 1.0000 Uiso . . . . . . 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 Nd1 0.03495(11) 0.02588(10) 0.03260(10) -0.00050(9) 0.00626(7) 0.00224(10) N1 0.0400(19) 0.043(2) 0.0375(19) -0.0054(15) 0.0066(15) -0.0065(17) O2 0.078(3) 0.044(2) 0.0418(18) -0.0084(16) -0.0089(17) 0.012(2) O3 0.081(3) 0.042(2) 0.047(2) -0.0002(16) -0.0019(19) 0.009(2) O4 0.082(3) 0.053(2) 0.045(2) -0.0197(18) 0.0068(19) -0.004(2) O5 0.0412(17) 0.057(2) 0.055(2) 0.0057(17) 0.0191(15) 0.0015(18) C6 0.053(3) 0.043(3) 0.070(3) -0.013(2) 0.029(3) -0.014(2) C7 0.057(4) 0.058(4) 0.102(5) -0.012(4) 0.040(4) -0.008(3) C8 0.075(6) 0.102(7) 0.143(9) -0.001(6) 0.067(6) -0.001(5) C9 0.142(10) 0.141(10) 0.178(12) 0.038(9) 0.132(10) 0.011(8) C10 0.125(8) 0.123(8) 0.112(7) 0.026(6) 0.088(7) -0.006(7) C11 0.088(5) 0.052(3) 0.074(4) 0.004(3) 0.050(4) -0.014(3) C12 0.082(5) 0.047(3) 0.059(3) 0.011(3) 0.025(3) -0.009(3) N13 0.064(3) 0.032(2) 0.051(2) 0.0064(17) 0.012(2) 0.000(2) C14 0.086(5) 0.034(3) 0.058(3) 0.016(2) 0.006(3) 0.006(3) C15 0.069(4) 0.030(2) 0.067(4) 0.004(2) -0.004(3) 0.013(3) N16 0.043(2) 0.038(2) 0.049(2) -0.0026(17) 0.0002(17) 0.0069(18) C17 0.044(3) 0.066(4) 0.060(3) -0.014(3) 0.000(2) 0.023(3) C18 0.034(2) 0.078(4) 0.048(3) 0.000(3) 0.0027(18) 0.011(3) N19 0.038(2) 0.048(2) 0.042(2) -0.0059(17) 0.0072(15) 0.0065(18) C20 0.051(3) 0.056(3) 0.046(3) -0.009(2) 0.022(2) -0.006(2) C21 0.055(3) 0.049(3) 0.038(2) -0.0062(18) 0.0191(19) -0.005(2) C22 0.085(4) 0.066(4) 0.049(3) 0.009(3) 0.040(3) 0.011(3) C23 0.115(6) 0.079(5) 0.041(3) 0.014(3) 0.034(4) 0.012(4) C24 0.089(5) 0.057(3) 0.039(3) 0.012(2) 0.013(3) 0.012(3) C25 0.056(3) 0.035(2) 0.044(2) 0.0050(18) 0.010(2) 0.006(2) C26 0.045(2) 0.0271(18) 0.0290(16) -0.0013(13) 0.0077(15) -0.0053(17) O27 0.0426(16) 0.0314(13) 0.0294(13) -0.0017(12) 0.0083(11) 0.0037(13) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'Nd ' -0.1943 3.0179 22.6845 2.6625 19.6847 0.2106 12.7740 15.8850 2.8514 137.9030 1.9849 International_Tables_Vol_IV_Table_2.2B loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O27 . Nd1 . N19 . 69.15(13) yes O27 . Nd1 . N16 . 128.69(13) yes N19 . Nd1 . N16 . 65.47(15) yes O27 . Nd1 . N13 . 149.16(13) yes N19 . Nd1 . N13 . 131.25(15) yes N16 . Nd1 . N13 . 65.83(16) yes O27 . Nd1 . O5 . 91.23(13) yes N19 . Nd1 . O5 . 157.16(14) yes N16 . Nd1 . O5 . 137.11(15) yes N13 . Nd1 . O5 . 71.53(15) yes O27 . Nd1 . O3 . 79.27(12) yes N19 . Nd1 . O3 . 82.36(15) yes N16 . Nd1 . O3 . 116.05(14) yes N13 . Nd1 . O3 . 121.71(15) yes O5 . Nd1 . O3 . 82.54(16) yes O27 . Nd1 . O2 . 124.61(12) yes N19 . Nd1 . O2 . 83.79(16) yes N16 . Nd1 . O2 . 72.77(13) yes N13 . Nd1 . O2 . 84.16(15) yes O5 . Nd1 . O2 . 98.98(16) yes O27 . Nd1 . N1 . 102.07(11) yes N19 . Nd1 . N1 . 82.54(13) yes N16 . Nd1 . N1 . 94.67(13) yes N13 . Nd1 . N1 . 103.45(14) yes O5 . Nd1 . N1 . 90.64(14) yes O27 . Nd1 . O27 2_555 71.32(11) yes N19 . Nd1 . O27 2_555 91.37(12) yes N16 . Nd1 . O27 2_555 86.91(12) yes N13 . Nd1 . O27 2_555 84.01(13) yes O5 . Nd1 . O27 2_555 93.27(13) yes O3 . Nd1 . O2 . 49.02(12) yes O3 . Nd1 . N1 . 24.41(12) yes O2 . Nd1 . N1 . 24.61(11) yes O3 . Nd1 . O27 2_555 150.21(11) yes O2 . Nd1 . O27 2_555 159.32(11) yes N1 . Nd1 . O27 2_555 172.38(11) yes O4 . N1 . O3 . 121.8(5) yes O4 . N1 . O2 . 122.1(5) yes O3 . N1 . O2 . 116.2(4) yes O4 . N1 . Nd1 . 178.6(4) yes O3 . N1 . Nd1 . 58.6(2) yes O2 . N1 . Nd1 . 57.6(2) yes N1 . O2 . Nd1 . 97.8(3) yes N1 . O3 . Nd1 . 97.0(3) yes C6 . O5 . Nd1 . 142.3(4) yes C11 . C6 . C7 . 118.4(6) yes C11 . C6 . O5 . 122.1(6) yes C7 . C6 . O5 . 119.5(6) yes H112 . C7 . C8 . 120.241 no H112 . C7 . C6 . 119.952 no C8 . C7 . C6 . 119.8(8) yes H113 . C8 . C9 . 118.192 no H113 . C8 . C7 . 120.052 no C9 . C8 . C7 . 121.8(9) yes H114 . C9 . C10 . 119.548 no H114 . C9 . C8 . 122.275 no C10 . C9 . C8 . 118.2(8) yes H115 . C10 . C11 . 116.668 no H115 . C10 . C9 . 119.467 no C11 . C10 . C9 . 123.9(9) yes C12 . C11 . C6 . 124.7(6) yes C12 . C11 . C10 . 117.3(7) yes C6 . C11 . C10 . 118.0(8) yes N13 . C12 . C11 . 127.1(6) yes C14 . N13 . C12 . 115.3(5) yes C14 . N13 . Nd1 . 116.3(4) yes C12 . N13 . Nd1 . 128.1(4) yes H142 . C14 . H141 . 108.545 no H142 . C14 . C15 . 109.493 no H141 . C14 . C15 . 109.902 no H142 . C14 . N13 . 108.877 no H141 . C14 . N13 . 108.802 no C15 . C14 . N13 . 111.2(5) yes H152 . C15 . H151 . 108.653 no H152 . C15 . N16 . 109.477 no H151 . C15 . N16 . 109.661 no H152 . C15 . C14 . 109.384 no H151 . C15 . C14 . 109.801 no N16 . C15 . C14 . 109.8(5) yes C17 . N16 . Nd1 . 111.1(3) yes C17 . N16 . C15 . 114.2(5) yes Nd1 . N16 . C15 . 108.9(3) yes H172 . C17 . H171 . 108.960 no H172 . C17 . C18 . 109.590 no H171 . C17 . C18 . 110.021 no H172 . C17 . N16 . 109.250 no H171 . C17 . N16 . 109.383 no C18 . C17 . N16 . 109.6(5) yes H182 . C18 . H181 . 108.630 no H182 . C18 . N19 . 109.381 no H181 . C18 . N19 . 109.491 no H182 . C18 . C17 . 109.882 no H181 . C18 . C17 . 110.207 no N19 . C18 . C17 . 109.2(5) yes C20 . N19 . C18 . 117.7(5) yes C20 . N19 . Nd1 . 126.9(4) yes C18 . N19 . Nd1 . 115.3(4) yes C21 . C20 . N19 . 124.7(5) yes C26 . C21 . C22 . 118.6(5) yes C26 . C21 . C20 . 124.0(4) yes C22 . C21 . C20 . 117.4(5) yes H262 . C22 . C23 . 119.513 no H262 . C22 . C21 . 119.219 no C23 . C22 . C21 . 121.2(6) yes H263 . C23 . C24 . 120.099 no H263 . C23 . C22 . 120.965 no C24 . C23 . C22 . 118.9(5) yes H264 . C24 . C25 . 119.694 no H264 . C24 . C23 . 119.507 no C25 . C24 . C23 . 120.8(6) yes H265 . C25 . C26 . 119.084 no H265 . C25 . C24 . 119.756 no C26 . C25 . C24 . 121.2(6) yes O27 . C26 . C25 . 119.6(4) yes O27 . C26 . C21 . 121.5(4) yes C25 . C26 . C21 . 118.9(4) yes Nd1 . O27 . Nd1 2_555 108.68(11) yes Nd1 . O27 . C26 . 122.4(2) yes Nd1 2_555 O27 . C26 . 123.9(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Nd1 . O27 . 2.383(3) yes Nd1 . N19 . 2.634(5) yes Nd1 . N16 . 2.617(4) yes Nd1 . N13 . 2.601(5) yes Nd1 . O5 . 2.235(4) yes Nd1 . O3 . 2.577(4) yes Nd1 . O2 . 2.553(4) yes Nd1 . N1 . 2.996(4) yes Nd1 . O27 2_555 2.398(3) yes N1 . O4 . 1.216(5) yes N1 . O3 . 1.248(6) yes N1 . O2 . 1.260(5) yes O5 . C6 . 1.306(7) yes C6 . C11 . 1.415(9) yes C6 . C7 . 1.421(9) yes C7 . H112 . 1.026 no C7 . C8 . 1.391(11) yes C8 . H113 . 1.011 no C8 . C9 . 1.387(16) yes C9 . H114 . 1.015 no C9 . C10 . 1.344(16) yes C10 . H115 . 1.019 no C10 . C11 . 1.411(10) yes C11 . C12 . 1.434(10) yes C12 . N13 . 1.282(8) yes N13 . C14 . 1.483(8) yes C14 . H142 . 1.005 no C14 . H141 . 1.006 no C14 . C15 . 1.486(11) yes C15 . H152 . 1.007 no C15 . H151 . 1.003 no C15 . N16 . 1.487(8) yes N16 . C17 . 1.469(8) yes C17 . H172 . 1.004 no C17 . H171 . 1.002 no C17 . C18 . 1.496(10) yes C18 . H182 . 1.006 no C18 . H181 . 1.004 no C18 . N19 . 1.478(6) yes N19 . C20 . 1.273(7) yes C20 . C21 . 1.447(8) yes C21 . C26 . 1.399(7) yes C21 . C22 . 1.423(7) yes C22 . H262 . 1.010 no C22 . C23 . 1.375(10) yes C23 . H263 . 1.009 no C23 . C24 . 1.379(11) yes C24 . H264 . 1.010 no C24 . C25 . 1.387(8) yes C25 . H265 . 1.010 no C25 . C26 . 1.383(6) yes C26 . O27 . 1.352(5) yes