#------------------------------------------------------------------------------ #$Date: 2025-08-20 14:06:16 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301830 $ #$URL: svn://www.crystallography.net/cod/cif/4/07/58/4075844.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_4075844 loop_ _publ_author_name 'Domin, Doris' 'Benito-Garagorri, David' 'Mereiter, Kurt' 'Fr\"ohlich, Johannes' 'Kirchner, Karl' _publ_section_title ; Synthesis and Reactivity of Palladium and Nickel \b-Diimine Complexes:  Application as Catalysts for Heck, Suzuki, and Hiyama Coupling Reactions† ; _journal_issue 16 _journal_name_full Organometallics _journal_page_first 3957 _journal_paper_doi 10.1021/om050201h _journal_volume 24 _journal_year 2005 _chemical_formula_moiety 'C31 H44 N2' _chemical_formula_sum 'C31 H44 N2' _chemical_formula_weight 444.68 _chemical_name_systematic ; N,N'-(1,1-cyclopentylidenedimethylidyne)bis(2,6-bis(1-methylethyl)- benzenamine) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _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 92.3080(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 14.5127(9) _cell_length_b 27.2407(17) _cell_length_c 14.6617(9) _cell_measurement_reflns_used 6734 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 22.74 _cell_measurement_theta_min 2.45 _cell_volume 5791.6(6) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT, SADABS, XPREP' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 297(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_sigmaI/netI 0.0188 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 59867 _diffrn_reflns_theta_full 25.04 _diffrn_reflns_theta_max 25.04 _diffrn_reflns_theta_min 2.08 _exptl_absorpt_coefficient_mu 0.058 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'program SADABS' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.020 _exptl_crystal_density_meas 0 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1952 _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.302 _refine_diff_density_min -0.184 _refine_diff_density_rms 0.031 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 611 _refine_ls_number_reflns 10152 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0858 _refine_ls_R_factor_gt 0.0578 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+1.0208P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1632 _refine_ls_wR_factor_ref 0.1922 _reflns_number_gt 6768 _reflns_number_total 10152 _reflns_threshold_expression >2sigma(I) _cod_data_source_file om050201hsi20050317_092302.cif _cod_data_source_block compd4a _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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M P2(1)/c _cod_database_code 4075844 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags N1 N 0.33296(10) 0.62329(6) 0.34570(11) 0.0628(4) Uani 1 1 d . N2 N 0.36202(11) 0.64973(6) 0.58729(11) 0.0646(4) Uani 1 1 d . C1 C 0.36484(13) 0.60739(7) 0.41995(13) 0.0581(4) Uani 1 1 d . H1A H 0.3302 0.5844 0.4505 0.070 Uiso 1 1 calc R C2 C 0.45616(13) 0.62297(7) 0.46388(13) 0.0617(5) Uani 1 1 d . C3 C 0.43998(14) 0.64206(7) 0.55788(13) 0.0647(5) Uani 1 1 d . H3A H 0.4911 0.6485 0.5963 0.078 Uiso 1 1 calc R C4 C 0.52302(18) 0.57891(10) 0.46736(19) 0.0970(8) Uani 1 1 d . H4A H 0.5678 0.5820 0.5179 0.116 Uiso 1 1 calc R H4B H 0.4898 0.5482 0.4733 0.116 Uiso 1 1 calc R C5 C 0.5697(2) 0.58161(16) 0.3759(2) 0.1330(12) Uani 1 1 d . H5A H 0.6335 0.5712 0.3834 0.160 Uiso 1 1 calc R H5B H 0.5386 0.5600 0.3320 0.160 Uiso 1 1 calc R C6 C 0.5654(2) 0.63215(15) 0.3430(3) 0.1326(12) Uani 1 1 d . H6A H 0.5378 0.6333 0.2816 0.159 Uiso 1 1 calc R H6B H 0.6269 0.6460 0.3418 0.159 Uiso 1 1 calc R C7 C 0.50820(15) 0.66040(9) 0.40675(16) 0.0809(6) Uani 1 1 d . H7A H 0.4649 0.6813 0.3728 0.097 Uiso 1 1 calc R H7B H 0.5471 0.6810 0.4461 0.097 Uiso 1 1 calc R C11 C 0.24505(14) 0.60605(8) 0.31160(13) 0.0664(5) Uani 1 1 d . C12 C 0.16429(14) 0.62648(8) 0.34420(15) 0.0750(6) Uani 1 1 d . C13 C 0.08065(18) 0.60992(12) 0.3059(2) 0.1061(9) Uani 1 1 d . H13A H 0.0259 0.6228 0.3264 0.127 Uiso 1 1 calc R C14 C 0.0774(2) 0.57493(15) 0.2382(3) 0.1309(12) Uani 1 1 d . H14A H 0.0208 0.5638 0.2145 0.157 Uiso 1 1 calc R C15 C 0.1567(2) 0.55657(13) 0.2059(2) 0.1170(10) Uani 1 1 d . H15A H 0.1534 0.5335 0.1591 0.140 Uiso 1 1 calc R C16 C 0.24296(16) 0.57133(10) 0.24099(16) 0.0857(7) Uani 1 1 d . C17 C 0.16474(16) 0.66536(9) 0.41824(19) 0.0859(7) Uani 1 1 d . H17A H 0.2292 0.6744 0.4319 0.103 Uiso 1 1 calc R C18 C 0.1144(2) 0.71162(11) 0.3866(3) 0.1285(11) Uani 1 1 d . H18A H 0.1204 0.7363 0.4332 0.193 Uiso 1 1 calc R H18C H 0.0503 0.7043 0.3748 0.193 Uiso 1 1 calc R H18D H 0.1406 0.7235 0.3317 0.193 Uiso 1 1 calc R C19 C 0.1263(2) 0.64608(13) 0.5053(2) 0.1184(10) Uani 1 1 d . H19A H 0.1599 0.6173 0.5247 0.178 Uiso 1 1 calc R H19B H 0.0624 0.6379 0.4948 0.178 Uiso 1 1 calc R H19C H 0.1320 0.6708 0.5519 0.178 Uiso 1 1 calc R C110 C 0.3299(2) 0.54933(13) 0.2065(2) 0.1121(10) Uani 1 1 d . H11C H 0.3796 0.5727 0.2211 0.135 Uiso 1 1 calc R C111 C 0.3251(3) 0.5435(2) 0.1016(3) 0.203(3) Uani 1 1 d . H11D H 0.3074 0.5742 0.0739 0.305 Uiso 1 1 calc R H11E H 0.2805 0.5188 0.0845 0.305 Uiso 1 1 calc R H11F H 0.3846 0.5340 0.0812 0.305 Uiso 1 1 calc R C112 C 0.3545(3) 0.50198(17) 0.2570(4) 0.1730(18) Uani 1 1 d . H11G H 0.3595 0.5083 0.3214 0.260 Uiso 1 1 calc R H11H H 0.4123 0.4898 0.2368 0.260 Uiso 1 1 calc R H11I H 0.3073 0.4780 0.2446 0.260 Uiso 1 1 calc R C21 C 0.35194(13) 0.66762(8) 0.67834(13) 0.0644(5) Uani 1 1 d . C22 C 0.34414(15) 0.71830(8) 0.69258(14) 0.0732(6) Uani 1 1 d . C23 C 0.33027(18) 0.73415(10) 0.78086(16) 0.0889(7) Uani 1 1 d . H23A H 0.3261 0.7676 0.7924 0.107 Uiso 1 1 calc R C24 C 0.32256(19) 0.70170(11) 0.85152(16) 0.0963(8) Uani 1 1 d . H24A H 0.3128 0.7132 0.9101 0.116 Uiso 1 1 calc R C25 C 0.32921(17) 0.65238(11) 0.83596(16) 0.0901(7) Uani 1 1 d . H25A H 0.3238 0.6307 0.8845 0.108 Uiso 1 1 calc R C26 C 0.34385(15) 0.63383(9) 0.74942(15) 0.0754(6) Uani 1 1 d . C27 C 0.3510(2) 0.75419(9) 0.61620(16) 0.0936(8) Uani 1 1 d . H27A H 0.3399 0.7359 0.5592 0.112 Uiso 1 1 calc R C28 C 0.2792(4) 0.79442(15) 0.6180(2) 0.185(2) Uani 1 1 d . H28A H 0.2188 0.7802 0.6110 0.277 Uiso 1 1 calc R H28B H 0.2885 0.8170 0.5690 0.277 Uiso 1 1 calc R H28C H 0.2847 0.8115 0.6752 0.277 Uiso 1 1 calc R C29 C 0.4470(4) 0.77465(16) 0.6143(3) 0.1735(19) Uani 1 1 d . H29A H 0.4906 0.7482 0.6134 0.260 Uiso 1 1 calc R H29B H 0.4591 0.7944 0.6676 0.260 Uiso 1 1 calc R H29E H 0.4526 0.7944 0.5606 0.260 Uiso 1 1 calc R C210 C 0.3515(2) 0.57854(10) 0.73287(19) 0.1012(8) Uani 1 1 d . H21A H 0.3937 0.5740 0.6830 0.121 Uiso 1 1 calc R C211 C 0.2579(3) 0.55856(13) 0.6998(3) 0.1526(15) Uani 1 1 d . H21C H 0.2629 0.5239 0.6887 0.229 Uiso 1 1 calc R H21D H 0.2383 0.5749 0.6444 0.229 Uiso 1 1 calc R H21E H 0.2137 0.5642 0.7456 0.229 Uiso 1 1 calc R C212 C 0.3891(3) 0.54858(12) 0.8128(3) 0.1417(13) Uani 1 1 d . H21F H 0.3984 0.5153 0.7937 0.213 Uiso 1 1 calc R H21G H 0.3460 0.5492 0.8608 0.213 Uiso 1 1 calc R H21H H 0.4468 0.5622 0.8347 0.213 Uiso 1 1 calc R N1' N 0.17547(10) 0.36048(5) 0.05201(9) 0.0539(4) Uani 1 1 d . N2' N 0.13535(12) 0.36276(6) 0.28983(10) 0.0624(4) Uani 1 1 d . C1' C 0.13856(12) 0.38503(6) 0.11230(11) 0.0521(4) Uani 1 1 d . H1A H 0.1706 0.4120 0.1361 0.063 Uiso 1 1 calc R C2' C 0.04553(13) 0.37391(7) 0.14911(12) 0.0584(4) Uani 1 1 d . C3' C 0.05818(15) 0.36294(7) 0.24907(13) 0.0651(5) Uani 1 1 d . H3A H 0.0064 0.3560 0.2821 0.078 Uiso 1 1 calc R C4' C -0.00552(15) 0.33211(8) 0.09790(15) 0.0757(6) Uani 1 1 d . H4A H 0.0379 0.3090 0.0735 0.091 Uiso 1 1 calc R H4B H -0.0457 0.3147 0.1382 0.091 Uiso 1 1 calc R C5' C -0.0609(2) 0.35694(13) 0.0220(2) 0.1238(11) Uani 1 1 d . H5A H -0.0313 0.3522 -0.0355 0.149 Uiso 1 1 calc R H5B H -0.1222 0.3428 0.0166 0.149 Uiso 1 1 calc R C6' C -0.0672(2) 0.40929(13) 0.0423(2) 0.1255(11) Uani 1 1 d . H6A H -0.1313 0.4191 0.0443 0.151 Uiso 1 1 calc R H6B H -0.0385 0.4283 -0.0048 0.151 Uiso 1 1 calc R C7' C -0.01928(16) 0.41854(9) 0.13224(15) 0.0805(6) Uani 1 1 d . H7A H -0.0634 0.4210 0.1800 0.097 Uiso 1 1 calc R H7B H 0.0159 0.4488 0.1308 0.097 Uiso 1 1 calc R C11' C 0.26530(12) 0.37391(6) 0.02464(12) 0.0566(4) Uani 1 1 d . C12' C 0.27387(14) 0.40064(7) -0.05616(14) 0.0647(5) Uani 1 1 d . C13' C 0.36161(18) 0.41197(10) -0.08287(19) 0.0919(7) Uani 1 1 d . H13A H 0.3687 0.4302 -0.1357 0.110 Uiso 1 1 calc R C14' C 0.43797(19) 0.39698(12) -0.0335(2) 0.1131(10) Uani 1 1 d . H14A H 0.4964 0.4054 -0.0523 0.136 Uiso 1 1 calc R C15' C 0.42871(17) 0.36963(11) 0.0435(2) 0.1002(8) Uani 1 1 d . H15A H 0.4815 0.3589 0.0757 0.120 Uiso 1 1 calc R C16' C 0.34257(14) 0.35719(8) 0.07556(15) 0.0702(5) Uani 1 1 d . C17' C 0.18858(15) 0.41722(7) -0.11089(13) 0.0668(5) Uani 1 1 d . H17A H 0.1389 0.3941 -0.0985 0.080 Uiso 1 1 calc R C18' C 0.15821(18) 0.46777(8) -0.08004(16) 0.0866(7) Uani 1 1 d . H18A H 0.1458 0.4668 -0.0163 0.130 Uiso 1 1 calc R H18B H 0.1034 0.4773 -0.1143 0.130 Uiso 1 1 calc R H18C H 0.2063 0.4911 -0.0900 0.130 Uiso 1 1 calc R C19' C 0.2016(2) 0.41693(11) -0.21353(15) 0.0959(8) Uani 1 1 d . H19A H 0.2216 0.3850 -0.2320 0.144 Uiso 1 1 calc R H19B H 0.2471 0.4409 -0.2283 0.144 Uiso 1 1 calc R H19C H 0.1441 0.4248 -0.2450 0.144 Uiso 1 1 calc R C1X' C 0.33531(16) 0.32513(9) 0.15900(15) 0.0791(6) Uani 1 1 d . H11A H 0.2697 0.3184 0.1664 0.095 Uiso 1 1 calc R C1Y' C 0.3712(2) 0.35091(13) 0.24481(19) 0.1188(10) Uani 1 1 d . H11B H 0.3375 0.3808 0.2526 0.178 Uiso 1 1 calc R H11C H 0.4354 0.3583 0.2396 0.178 Uiso 1 1 calc R H11D H 0.3633 0.3300 0.2966 0.178 Uiso 1 1 calc R C1Z' C 0.3832(2) 0.27569(11) 0.1461(2) 0.1263(11) Uani 1 1 d . H11E H 0.3580 0.2600 0.0920 0.189 Uiso 1 1 calc R H11F H 0.3736 0.2551 0.1980 0.189 Uiso 1 1 calc R H11G H 0.4481 0.2809 0.1400 0.189 Uiso 1 1 calc R C21' C 0.14296(14) 0.35167(8) 0.38469(13) 0.0664(5) Uani 1 1 d . C22' C 0.14744(15) 0.39068(9) 0.44653(14) 0.0752(6) Uani 1 1 d . C23' C 0.15813(19) 0.37883(12) 0.53818(16) 0.0961(8) Uani 1 1 d . H23A H 0.1610 0.4040 0.5811 0.115 Uiso 1 1 calc R C24' C 0.1645(2) 0.33147(13) 0.56740(16) 0.1044(9) Uani 1 1 d . H24A H 0.1701 0.3247 0.6295 0.125 Uiso 1 1 calc R C25' C 0.1627(2) 0.29356(11) 0.50509(16) 0.0977(8) Uani 1 1 d . H25A H 0.1682 0.2613 0.5255 0.117 Uiso 1 1 calc R C26' C 0.15273(18) 0.30294(9) 0.41243(14) 0.0828(6) Uani 1 1 d . C27' C 0.13877(19) 0.44288(9) 0.41299(17) 0.0897(7) Uani 1 1 d . H27A H 0.1626 0.4436 0.3514 0.108 Uiso 1 1 calc R C28' C 0.1942(3) 0.48039(13) 0.4695(2) 0.1413(13) Uani 1 1 d . H28A H 0.2580 0.4710 0.4726 0.212 Uiso 1 1 calc R H28B H 0.1715 0.4817 0.5301 0.212 Uiso 1 1 calc R H28C H 0.1881 0.5121 0.4415 0.212 Uiso 1 1 calc R C29' C 0.0368(2) 0.45903(12) 0.4042(2) 0.1238(10) Uani 1 1 d . H29A H 0.0032 0.4369 0.3642 0.186 Uiso 1 1 calc R H29B H 0.0332 0.4917 0.3797 0.186 Uiso 1 1 calc R H29C H 0.0107 0.4586 0.4633 0.186 Uiso 1 1 calc R C2X' C 0.1547(3) 0.26118(10) 0.34349(17) 0.1131(10) Uani 1 1 d . H21A H 0.1607 0.2760 0.2831 0.136 Uiso 1 1 calc R C2Y' C 0.2365(4) 0.22723(13) 0.3598(3) 0.1665(18) Uani 1 1 d . H21C H 0.2441 0.2072 0.3067 0.250 Uiso 1 1 calc R H21D H 0.2260 0.2066 0.4114 0.250 Uiso 1 1 calc R H21E H 0.2912 0.2464 0.3716 0.250 Uiso 1 1 calc R C2Z' C 0.0656(4) 0.23314(16) 0.3412(3) 0.184(2) Uani 1 1 d . H21B H 0.0686 0.2068 0.2980 0.276 Uiso 1 1 calc R H21F H 0.0158 0.2547 0.3235 0.276 Uiso 1 1 calc R H21G H 0.0555 0.2200 0.4007 0.276 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 N1 0.0602(9) 0.0635(10) 0.0644(10) -0.0013(8) -0.0014(8) -0.0067(7) N2 0.0634(10) 0.0672(10) 0.0626(10) -0.0098(8) -0.0018(8) 0.0023(8) C1 0.0625(11) 0.0519(10) 0.0600(11) -0.0046(8) 0.0057(9) -0.0007(8) C2 0.0557(10) 0.0652(11) 0.0640(11) -0.0078(9) -0.0011(8) 0.0023(8) C3 0.0576(12) 0.0714(12) 0.0642(12) -0.0064(9) -0.0072(9) -0.0014(9) C4 0.0871(17) 0.1022(19) 0.1004(18) -0.0171(15) -0.0110(14) 0.0327(14) C5 0.102(2) 0.165(3) 0.134(3) -0.038(2) 0.0241(19) 0.042(2) C6 0.111(2) 0.152(3) 0.139(3) -0.007(2) 0.053(2) 0.007(2) C7 0.0653(13) 0.0993(17) 0.0785(14) -0.0112(12) 0.0063(11) -0.0189(12) C11 0.0636(12) 0.0705(12) 0.0644(12) 0.0054(10) -0.0072(9) -0.0117(10) C12 0.0616(12) 0.0812(14) 0.0813(14) 0.0071(11) -0.0085(10) -0.0002(10) C13 0.0653(15) 0.132(2) 0.119(2) -0.0106(19) -0.0160(14) -0.0026(15) C14 0.078(2) 0.181(3) 0.131(3) -0.038(2) -0.0241(18) -0.026(2) C15 0.096(2) 0.154(3) 0.100(2) -0.0386(19) -0.0102(16) -0.0351(19) C16 0.0804(15) 0.0999(17) 0.0765(14) -0.0143(13) -0.0019(12) -0.0252(13) C17 0.0628(13) 0.0823(15) 0.1121(19) -0.0060(14) -0.0013(12) 0.0081(11) C18 0.107(2) 0.090(2) 0.188(3) 0.007(2) 0.002(2) 0.0235(16) C19 0.120(2) 0.132(3) 0.103(2) -0.0048(19) 0.0039(18) 0.0085(19) C110 0.0969(19) 0.131(3) 0.110(2) -0.0591(19) 0.0225(16) -0.0377(18) C111 0.157(3) 0.332(7) 0.124(3) -0.114(4) 0.049(3) -0.096(4) C112 0.143(3) 0.130(3) 0.250(5) -0.036(3) 0.058(3) 0.021(3) C21 0.0597(11) 0.0741(13) 0.0591(11) -0.0092(9) -0.0038(9) 0.0063(9) C22 0.0847(14) 0.0766(14) 0.0575(11) -0.0093(10) -0.0095(10) 0.0156(11) C23 0.1141(19) 0.0860(16) 0.0656(14) -0.0167(12) -0.0093(12) 0.0251(14) C24 0.115(2) 0.113(2) 0.0604(13) -0.0089(14) 0.0036(13) 0.0229(16) C25 0.0950(17) 0.107(2) 0.0693(14) 0.0090(13) 0.0170(12) 0.0065(14) C26 0.0697(13) 0.0841(15) 0.0730(14) 0.0000(11) 0.0099(10) -0.0011(11) C27 0.152(2) 0.0674(14) 0.0605(13) -0.0074(11) -0.0097(14) 0.0191(15) C28 0.322(6) 0.141(3) 0.091(2) 0.008(2) -0.006(3) 0.132(4) C29 0.251(5) 0.144(3) 0.124(3) 0.047(2) -0.009(3) -0.071(3) C210 0.128(2) 0.0867(17) 0.0910(17) 0.0031(14) 0.0286(16) -0.0233(16) C211 0.192(4) 0.102(2) 0.158(3) 0.014(2) -0.062(3) -0.027(2) C212 0.142(3) 0.098(2) 0.183(4) 0.025(2) -0.021(2) 0.005(2) N1' 0.0601(9) 0.0518(8) 0.0494(8) -0.0039(7) -0.0017(7) 0.0034(7) N2' 0.0777(11) 0.0610(9) 0.0487(8) -0.0003(7) 0.0052(8) 0.0022(8) C1' 0.0654(11) 0.0440(9) 0.0463(9) 0.0023(7) -0.0050(8) 0.0013(8) C2' 0.0640(11) 0.0570(10) 0.0543(10) -0.0022(8) 0.0019(8) 0.0036(8) C3' 0.0726(13) 0.0654(12) 0.0582(11) -0.0002(9) 0.0128(10) -0.0023(10) C4' 0.0737(13) 0.0791(14) 0.0747(13) -0.0098(11) 0.0051(11) -0.0152(11) C5' 0.108(2) 0.136(3) 0.123(2) -0.028(2) -0.0502(18) 0.0155(19) C6' 0.134(3) 0.129(3) 0.109(2) -0.0136(19) -0.0407(19) 0.047(2) C7' 0.0781(14) 0.0831(15) 0.0803(14) -0.0041(12) 0.0036(11) 0.0220(11) C11' 0.0581(11) 0.0512(10) 0.0602(10) -0.0061(8) 0.0013(8) 0.0020(8) C12' 0.0713(12) 0.0571(11) 0.0660(12) -0.0003(9) 0.0069(9) -0.0001(9) C13' 0.0827(17) 0.0946(17) 0.0999(18) 0.0219(14) 0.0204(14) -0.0026(13) C14' 0.0663(16) 0.134(2) 0.140(3) 0.029(2) 0.0232(16) -0.0048(15) C15' 0.0603(14) 0.115(2) 0.124(2) 0.0132(18) -0.0044(14) 0.0116(13) C16' 0.0595(12) 0.0712(13) 0.0796(13) 0.0010(10) -0.0028(10) 0.0094(9) C17' 0.0821(14) 0.0606(11) 0.0574(11) 0.0042(9) 0.0000(10) -0.0016(10) C18' 0.1043(17) 0.0736(14) 0.0808(15) 0.0017(12) -0.0089(13) 0.0161(12) C19' 0.126(2) 0.1015(18) 0.0607(13) 0.0027(12) 0.0048(13) 0.0037(15) C1X' 0.0704(13) 0.0855(15) 0.0800(14) 0.0104(12) -0.0142(11) 0.0140(11) C1Y' 0.131(2) 0.132(3) 0.0908(19) 0.0027(17) -0.0288(17) -0.012(2) C1Z' 0.147(3) 0.097(2) 0.135(3) 0.0219(19) 0.001(2) 0.0384(19) C21' 0.0770(13) 0.0754(13) 0.0470(10) 0.0033(9) 0.0059(9) -0.0016(10) C22' 0.0817(14) 0.0888(15) 0.0558(12) -0.0084(11) 0.0087(10) -0.0088(11) C23' 0.114(2) 0.119(2) 0.0555(13) -0.0128(14) 0.0061(12) -0.0174(16) C24' 0.119(2) 0.145(3) 0.0487(13) 0.0101(15) -0.0005(13) -0.0174(19) C25' 0.124(2) 0.1053(19) 0.0640(14) 0.0240(14) 0.0010(13) -0.0051(16) C26' 0.1108(18) 0.0824(15) 0.0550(12) 0.0124(11) 0.0030(11) -0.0036(13) C27' 0.114(2) 0.0805(16) 0.0755(15) -0.0197(12) 0.0143(13) -0.0074(14) C28' 0.181(3) 0.111(2) 0.131(3) -0.029(2) -0.005(2) -0.045(2) C29' 0.147(3) 0.097(2) 0.129(2) -0.0232(18) 0.012(2) 0.0177(19) C2X' 0.204(3) 0.0682(15) 0.0670(15) 0.0142(12) 0.0048(17) 0.0035(19) C2Y' 0.274(5) 0.094(2) 0.132(3) 0.016(2) 0.023(3) 0.060(3) C2Z' 0.281(6) 0.140(3) 0.128(3) -0.015(3) -0.017(3) -0.080(4) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 N1 C11 119.12(17) C3 N2 C21 120.52(16) N1 C1 C2 124.36(18) N1 C1 H1A 117.8 C2 C1 H1A 117.8 C3 C2 C1 108.78(16) C3 C2 C7 111.66(16) C1 C2 C7 113.31(17) C3 C2 C4 111.14(17) C1 C2 C4 109.59(17) C7 C2 C4 102.23(18) N2 C3 C2 123.68(17) N2 C3 H3A 118.2 C2 C3 H3A 118.2 C5 C4 C2 103.5(2) C5 C4 H4A 111.1 C2 C4 H4A 111.1 C5 C4 H4B 111.1 C2 C4 H4B 111.1 H4A C4 H4B 109.0 C6 C5 C4 108.7(3) C6 C5 H5A 109.9 C4 C5 H5A 109.9 C6 C5 H5B 109.9 C4 C5 H5B 109.9 H5A C5 H5B 108.3 C5 C6 C7 107.3(3) C5 C6 H6A 110.3 C7 C6 H6A 110.3 C5 C6 H6B 110.3 C7 C6 H6B 110.3 H6A C6 H6B 108.5 C6 C7 C2 107.3(2) C6 C7 H7A 110.2 C2 C7 H7A 110.2 C6 C7 H7B 110.2 C2 C7 H7B 110.2 H7A C7 H7B 108.5 C12 C11 C16 121.82(19) C12 C11 N1 119.84(19) C16 C11 N1 118.18(19) C13 C12 C11 117.5(2) C13 C12 C17 119.6(2) C11 C12 C17 122.89(19) C14 C13 C12 121.3(3) C14 C13 H13A 119.4 C12 C13 H13A 119.4 C15 C14 C13 120.2(3) C15 C14 H14A 119.9 C13 C14 H14A 119.9 C14 C15 C16 121.7(3) C14 C15 H15A 119.1 C16 C15 H15A 119.1 C15 C16 C11 117.4(2) C15 C16 C110 120.9(2) C11 C16 C110 121.6(2) C19 C17 C12 111.8(2) C19 C17 C18 110.9(2) C12 C17 C18 111.8(2) C19 C17 H17A 107.3 C12 C17 H17A 107.3 C18 C17 H17A 107.3 C17 C18 H18A 109.5 C17 C18 H18C 109.5 H18A C18 H18C 109.5 C17 C18 H18D 109.5 H18A C18 H18D 109.5 H18C C18 H18D 109.5 C17 C19 H19A 109.5 C17 C19 H19B 109.5 H19A C19 H19B 109.5 C17 C19 H19C 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C16 C110 C112 111.0(3) C16 C110 C111 111.8(3) C112 C110 C111 113.5(4) C16 C110 H11C 106.7 C112 C110 H11C 106.7 C111 C110 H11C 106.7 C110 C111 H11D 109.5 C110 C111 H11E 109.5 H11D C111 H11E 109.5 C110 C111 H11F 109.5 H11D C111 H11F 109.5 H11E C111 H11F 109.5 C110 C112 H11G 109.5 C110 C112 H11H 109.5 H11G C112 H11H 109.5 C110 C112 H11I 109.5 H11G C112 H11I 109.5 H11H C112 H11I 109.5 C26 C21 C22 121.82(19) C26 C21 N2 119.01(19) C22 C21 N2 119.03(18) C23 C22 C21 117.5(2) C23 C22 C27 120.8(2) C21 C22 C27 121.67(19) C24 C23 C22 121.6(2) C24 C23 H23A 119.2 C22 C23 H23A 119.2 C25 C24 C23 120.0(2) C25 C24 H24A 120.0 C23 C24 H24A 120.0 C24 C25 C26 121.6(2) C24 C25 H25A 119.2 C26 C25 H25A 119.2 C25 C26 C21 117.5(2) C25 C26 C210 121.2(2) C21 C26 C210 121.4(2) C22 C27 C29 110.3(2) C22 C27 C28 113.2(3) C29 C27 C28 111.8(3) C22 C27 H27A 107.0 C29 C27 H27A 107.0 C28 C27 H27A 107.0 C27 C28 H28A 109.5 C27 C28 H28B 109.5 H28A C28 H28B 109.5 C27 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C27 C29 H29A 109.5 C27 C29 H29B 109.5 H29A C29 H29B 109.5 C27 C29 H29E 109.5 H29A C29 H29E 109.5 H29B C29 H29E 109.5 C212 C210 C211 110.1(3) C212 C210 C26 115.8(2) C211 C210 C26 109.4(3) C212 C210 H21A 107.1 C211 C210 H21A 107.1 C26 C210 H21A 107.1 C210 C211 H21C 109.5 C210 C211 H21D 109.5 H21C C211 H21D 109.5 C210 C211 H21E 109.5 H21C C211 H21E 109.5 H21D C211 H21E 109.5 C210 C212 H21F 109.5 C210 C212 H21G 109.5 H21F C212 H21G 109.5 C210 C212 H21H 109.5 H21F C212 H21H 109.5 H21G C212 H21H 109.5 C1' N1' C11' 119.04(15) C3' N2' C21' 120.10(17) N1' C1' C2' 124.32(16) N1' C1' H1A 117.8 C2' C1' H1A 117.8 C3' C2' C1' 108.32(15) C3' C2' C4' 111.54(16) C1' C2' C4' 113.30(15) C3' C2' C7' 111.20(16) C1' C2' C7' 109.41(16) C4' C2' C7' 103.03(17) N2' C3' C2' 122.74(18) N2' C3' H3A 118.6 C2' C3' H3A 118.6 C5' C4' C2' 105.1(2) C5' C4' H4A 110.7 C2' C4' H4A 110.7 C5' C4' H4B 110.7 C2' C4' H4B 110.7 H4A C4' H4B 108.8 C6' C5' C4' 108.9(2) C6' C5' H5A 109.9 C4' C5' H5A 109.9 C6' C5' H5B 109.9 C4' C5' H5B 109.9 H5A C5' H5B 108.3 C5' C6' C7' 108.4(2) C5' C6' H6A 110.0 C7' C6' H6A 110.0 C5' C6' H6B 110.0 C7' C6' H6B 110.0 H6A C6' H6B 108.4 C6' C7' C2' 105.52(19) C6' C7' H7A 110.6 C2' C7' H7A 110.6 C6' C7' H7B 110.6 C2' C7' H7B 110.6 H7A C7' H7B 108.8 C16' C11' C12' 121.64(18) C16' C11' N1' 119.24(17) C12' C11' N1' 118.97(16) C13' C12' C11' 118.0(2) C13' C12' C17' 121.69(19) C11' C12' C17' 120.27(17) C14' C13' C12' 121.5(2) C14' C13' H13A 119.3 C12' C13' H13A 119.3 C13' C14' C15' 119.9(2) C13' C14' H14A 120.0 C15' C14' H14A 120.0 C14' C15' C16' 122.1(2) C14' C15' H15A 119.0 C16' C15' H15A 119.0 C15' C16' C11' 116.8(2) C15' C16' C1X' 120.4(2) C11' C16' C1X' 122.71(19) C12' C17' C18' 110.64(17) C12' C17' C19' 112.96(19) C18' C17' C19' 110.32(19) C12' C17' H17A 107.6 C18' C17' H17A 107.6 C19' C17' H17A 107.6 C17' C18' H18A 109.5 C17' C18' H18B 109.5 H18A C18' H18B 109.5 C17' C18' H18C 109.5 H18A C18' H18C 109.5 H18B C18' H18C 109.5 C17' C19' H19A 109.5 C17' C19' H19B 109.5 H19A C19' H19B 109.5 C17' C19' H19C 109.5 H19A C19' H19C 109.5 H19B C19' H19C 109.5 C16' C1X' C1Y' 111.8(2) C16' C1X' C1Z' 111.2(2) C1Y' C1X' C1Z' 111.6(2) C16' C1X' H11A 107.3 C1Y' C1X' H11A 107.3 C1Z' C1X' H11A 107.3 C1X' C1Y' H11B 109.5 C1X' C1Y' H11C 109.5 H11B C1Y' H11C 109.5 C1X' C1Y' H11D 109.5 H11B C1Y' H11D 109.5 H11C C1Y' H11D 109.5 C1X' C1Z' H11E 109.5 C1X' C1Z' H11F 109.5 H11E C1Z' H11F 109.5 C1X' C1Z' H11G 109.5 H11E C1Z' H11G 109.5 H11F C1Z' H11G 109.5 C26' C21' C22' 122.26(18) C26' C21' N2' 119.35(18) C22' C21' N2' 118.21(18) C23' C22' C21' 116.9(2) C23' C22' C27' 122.7(2) C21' C22' C27' 120.30(19) C24' C23' C22' 122.0(2) C24' C23' H23A 119.0 C22' C23' H23A 119.0 C23' C24' C25' 120.1(2) C23' C24' H24A 119.9 C25' C24' H24A 119.9 C24' C25' C26' 120.7(3) C24' C25' H25A 119.6 C26' C25' H25A 119.6 C25' C26' C21' 117.9(2) C25' C26' C2X' 120.6(2) C21' C26' C2X' 121.48(18) C22' C27' C28' 114.8(2) C22' C27' C29' 111.3(2) C28' C27' C29' 109.7(2) C22' C27' H27A 106.9 C28' C27' H27A 106.9 C29' C27' H27A 106.9 C27' C28' H28A 109.5 C27' C28' H28B 109.5 H28A C28' H28B 109.5 C27' C28' H28C 109.5 H28A C28' H28C 109.5 H28B C28' H28C 109.5 C27' C29' H29A 109.5 C27' C29' H29B 109.5 H29A C29' H29B 109.5 C27' C29' H29C 109.5 H29A C29' H29C 109.5 H29B C29' H29C 109.5 C2Z' C2X' C2Y' 111.2(3) C2Z' C2X' C26' 110.8(3) C2Y' C2X' C26' 112.8(3) C2Z' C2X' H21A 107.3 C2Y' C2X' H21A 107.3 C26' C2X' H21A 107.3 C2X' C2Y' H21C 109.5 C2X' C2Y' H21D 109.5 H21C C2Y' H21D 109.5 C2X' C2Y' H21E 109.5 H21C C2Y' H21E 109.5 H21D C2Y' H21E 109.5 C2X' C2Z' H21B 109.5 C2X' C2Z' H21F 109.5 H21B C2Z' H21F 109.5 C2X' C2Z' H21G 109.5 H21B C2Z' H21G 109.5 H21F C2Z' H21G 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C1 1.244(2) N1 C11 1.431(2) N2 C3 1.245(2) N2 C21 1.434(2) C1 C2 1.511(3) C1 H1A 0.9300 C2 C3 1.500(3) C2 C7 1.537(3) C2 C4 1.543(3) C3 H3A 0.9300 C4 C5 1.529(4) C4 H4A 0.9700 C4 H4B 0.9700 C5 C6 1.459(5) C5 H5A 0.9700 C5 H5B 0.9700 C6 C7 1.490(4) C6 H6A 0.9700 C6 H6B 0.9700 C7 H7A 0.9700 C7 H7B 0.9700 C11 C12 1.399(3) C11 C16 1.402(3) C12 C13 1.392(3) C12 C17 1.516(3) C13 C14 1.375(4) C13 H13A 0.9300 C14 C15 1.357(4) C14 H14A 0.9300 C15 C16 1.393(3) C15 H15A 0.9300 C16 C110 1.503(4) C17 C19 1.509(4) C17 C18 1.520(4) C17 H17A 0.9800 C18 H18A 0.9600 C18 H18C 0.9600 C18 H18D 0.9600 C19 H19A 0.9600 C19 H19B 0.9600 C19 H19C 0.9600 C110 C112 1.523(6) C110 C111 1.544(5) C110 H11C 0.9800 C111 H11D 0.9600 C111 H11E 0.9600 C111 H11F 0.9600 C112 H11G 0.9600 C112 H11H 0.9600 C112 H11I 0.9600 C21 C26 1.399(3) C21 C22 1.402(3) C22 C23 1.387(3) C22 C27 1.493(3) C23 C24 1.370(4) C23 H23A 0.9300 C24 C25 1.367(4) C24 H24A 0.9300 C25 C26 1.390(3) C25 H25A 0.9300 C26 C210 1.530(4) C27 C29 1.502(5) C27 C28 1.513(4) C27 H27A 0.9800 C28 H28A 0.9600 C28 H28B 0.9600 C28 H28C 0.9600 C29 H29A 0.9600 C29 H29B 0.9600 C29 H29E 0.9600 C210 C212 1.512(4) C210 C211 1.524(4) C210 H21A 0.9800 C211 H21C 0.9600 C211 H21D 0.9600 C211 H21E 0.9600 C212 H21F 0.9600 C212 H21G 0.9600 C212 H21H 0.9600 N1' C1' 1.246(2) N1' C11' 1.427(2) N2' C3' 1.248(3) N2' C21' 1.423(2) C1' C2' 1.505(3) C1' H1A 0.9300 C2' C3' 1.500(3) C2' C4' 1.538(3) C2' C7' 1.551(3) C3' H3A 0.9300 C4' C5' 1.507(4) C4' H4A 0.9700 C4' H4B 0.9700 C5' C6' 1.461(4) C5' H5A 0.9700 C5' H5B 0.9700 C6' C7' 1.487(4) C6' H6A 0.9700 C6' H6B 0.9700 C7' H7A 0.9700 C7' H7B 0.9700 C11' C16' 1.398(3) C11' C12' 1.400(3) C12' C13' 1.382(3) C12' C17' 1.517(3) C13' C14' 1.362(4) C13' H13A 0.9300 C14' C15' 1.364(4) C14' H14A 0.9300 C15' C16' 1.395(3) C15' H15A 0.9300 C16' C1X' 1.510(3) C17' C18' 1.520(3) C17' C19' 1.524(3) C17' H17A 0.9800 C18' H18A 0.9600 C18' H18B 0.9600 C18' H18C 0.9600 C19' H19A 0.9600 C19' H19B 0.9600 C19' H19C 0.9600 C1X' C1Y' 1.515(3) C1X' C1Z' 1.531(4) C1X' H11A 0.9800 C1Y' H11B 0.9600 C1Y' H11C 0.9600 C1Y' H11D 0.9600 C1Z' H11E 0.9600 C1Z' H11F 0.9600 C1Z' H11G 0.9600 C21' C26' 1.394(3) C21' C22' 1.397(3) C22' C23' 1.385(3) C22' C27' 1.508(3) C23' C24' 1.361(4) C23' H23A 0.9300 C24' C25' 1.378(4) C24' H24A 0.9300 C25' C26' 1.384(3) C25' H25A 0.9300 C26' C2X' 1.523(3) C27' C28' 1.525(4) C27' C29' 1.544(4) C27' H27A 0.9800 C28' H28A 0.9600 C28' H28B 0.9600 C28' H28C 0.9600 C29' H29A 0.9600 C29' H29B 0.9600 C29' H29C 0.9600 C2X' C2Z' 1.501(5) C2X' C2Y' 1.516(5) C2X' H21A 0.9800 C2Y' H21C 0.9600 C2Y' H21D 0.9600 C2Y' H21E 0.9600 C2Z' H21B 0.9600 C2Z' H21F 0.9600 C2Z' H21G 0.9600 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 C11 N1 C1 C2 -179.33(17) N1 C1 C2 C3 123.8(2) N1 C1 C2 C7 -1.0(3) N1 C1 C2 C4 -114.5(2) C21 N2 C3 C2 179.43(18) C1 C2 C3 N2 -9.2(3) C7 C2 C3 N2 116.6(2) C4 C2 C3 N2 -130.0(2) C3 C2 C4 C5 -151.4(2) C1 C2 C4 C5 88.3(3) C7 C2 C4 C5 -32.1(3) C2 C4 C5 C6 24.5(4) C4 C5 C6 C7 -6.0(4) C5 C6 C7 C2 -15.3(4) C3 C2 C7 C6 148.6(2) C1 C2 C7 C6 -88.1(3) C4 C2 C7 C6 29.7(3) C1 N1 C11 C12 81.2(2) C1 N1 C11 C16 -103.4(2) C16 C11 C12 C13 2.0(3) N1 C11 C12 C13 177.2(2) C16 C11 C12 C17 -177.9(2) N1 C11 C12 C17 -2.6(3) C11 C12 C13 C14 -0.3(4) C17 C12 C13 C14 179.6(3) C12 C13 C14 C15 -1.5(6) C13 C14 C15 C16 1.6(6) C14 C15 C16 C11 0.1(5) C14 C15 C16 C110 177.9(3) C12 C11 C16 C15 -1.9(4) N1 C11 C16 C15 -177.2(2) C12 C11 C16 C110 -179.7(3) N1 C11 C16 C110 5.0(4) C13 C12 C17 C19 68.1(3) C11 C12 C17 C19 -112.1(3) C13 C12 C17 C18 -57.1(3) C11 C12 C17 C18 122.8(3) C15 C16 C110 C112 -85.8(4) C11 C16 C110 C112 91.9(3) C15 C16 C110 C111 42.0(4) C11 C16 C110 C111 -140.3(3) C3 N2 C21 C26 -90.5(2) C3 N2 C21 C22 93.9(2) C26 C21 C22 C23 1.6(3) N2 C21 C22 C23 177.13(19) C26 C21 C22 C27 -178.8(2) N2 C21 C22 C27 -3.3(3) C21 C22 C23 C24 -1.3(4) C27 C22 C23 C24 179.1(3) C22 C23 C24 C25 0.5(4) C23 C24 C25 C26 0.1(4) C24 C25 C26 C21 0.2(4) C24 C25 C26 C210 179.8(3) C22 C21 C26 C25 -1.1(3) N2 C21 C26 C25 -176.62(19) C22 C21 C26 C210 179.4(2) N2 C21 C26 C210 3.8(3) C23 C22 C27 C29 82.4(3) C21 C22 C27 C29 -97.2(3) C23 C22 C27 C28 -43.7(4) C21 C22 C27 C28 136.7(3) C25 C26 C210 C212 -29.3(4) C21 C26 C210 C212 150.3(3) C25 C26 C210 C211 95.8(3) C21 C26 C210 C211 -84.7(3) C11' N1' C1' C2' -178.19(15) N1' C1' C2' C3' 118.14(18) N1' C1' C2' C4' -6.2(2) N1' C1' C2' C7' -120.49(19) C21' N2' C3' C2' -179.50(17) C1' C2' C3' N2' -1.3(2) C4' C2' C3' N2' 124.0(2) C7' C2' C3' N2' -121.6(2) C3' C2' C4' C5' 147.4(2) C1' C2' C4' C5' -90.1(2) C7' C2' C4' C5' 28.0(2) C2' C4' C5' C6' -16.9(3) C4' C5' C6' C7' -1.9(4) C5' C6' C7' C2' 19.9(4) C3' C2' C7' C6' -149.0(2) C1' C2' C7' C6' 91.4(2) C4' C2' C7' C6' -29.4(3) C1' N1' C11' C16' 83.8(2) C1' N1' C11' C12' -100.6(2) C16' C11' C12' C13' -2.6(3) N1' C11' C12' C13' -178.05(19) C16' C11' C12' C17' 178.58(18) N1' C11' C12' C17' 3.1(3) C11' C12' C13' C14' 1.2(4) C17' C12' C13' C14' -180.0(2) C12' C13' C14' C15' 0.9(5) C13' C14' C15' C16' -1.6(5) C14' C15' C16' C11' 0.3(4) C14' C15' C16' C1X' 177.5(3) C12' C11' C16' C15' 1.8(3) N1' C11' C16' C15' 177.3(2) C12' C11' C16' C1X' -175.34(19) N1' C11' C16' C1X' 0.1(3) C13' C12' C17' C18' -88.4(3) C11' C12' C17' C18' 90.4(2) C13' C12' C17' C19' 35.8(3) C11' C12' C17' C19' -145.4(2) C15' C16' C1X' C1Y' 67.7(3) C11' C16' C1X' C1Y' -115.2(3) C15' C16' C1X' C1Z' -57.8(3) C11' C16' C1X' C1Z' 119.3(3) C3' N2' C21' C26' 88.2(3) C3' N2' C21' C22' -96.6(2) C26' C21' C22' C23' -2.8(3) N2' C21' C22' C23' -177.8(2) C26' C21' C22' C27' 178.5(2) N2' C21' C22' C27' 3.5(3) C21' C22' C23' C24' 0.3(4) C27' C22' C23' C24' 179.0(3) C22' C23' C24' C25' 1.6(4) C23' C24' C25' C26' -1.2(4) C24' C25' C26' C21' -1.2(4) C24' C25' C26' C2X' 177.4(3) C22' C21' C26' C25' 3.2(4) N2' C21' C26' C25' 178.1(2) C22' C21' C26' C2X' -175.4(2) N2' C21' C26' C2X' -0.5(4) C23' C22' C27' C28' 33.8(4) C21' C22' C27' C28' -147.5(3) C23' C22' C27' C29' -91.5(3) C21' C22' C27' C29' 87.2(3) C25' C26' C2X' C2Z' 75.8(4) C21' C26' C2X' C2Z' -105.6(3) C25' C26' C2X' C2Y' -49.6(4) C21' C26' C2X' C2Y' 129.0(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139105738