#------------------------------------------------------------------------------ #$Date: 2019-05-23 07:32:13 +0300 (Thu, 23 May 2019) $ #$Revision: 215439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/84/2108400.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108400 loop_ _publ_author_name 'Zherebtsov, D. A.' 'Schmidt, M. U.' 'Niewa, R.' 'Sakthidharan, C. P.' 'Podgornov, F. V.' 'Matveychuk, Y. V.' 'Nayfert, S. A.' 'Polozov, M. A.' 'Ivashevskaya, S. N.' 'Stash, A. I.' 'Chen, Yu-Sheng' 'Zhivulin, D. E.' 'Zhivulin, V. E.' 'Merzlov, S. V.' 'Bartashevich, E. V.' 'Avdin, V. V.' 'Hsu, Hua Shu' 'Guo, Feng Wei' _publ_section_title ; Two new polymorphs of cis-perinone: crystal structures, physical and electric properties ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520619003287 _journal_volume 75 _journal_year 2019 _chemical_formula_moiety 'C26 H12 N4 O2' _chemical_formula_sum 'C26 H12 N4 O2' _chemical_formula_weight 412.40 _chemical_melting_point 744 _chemical_name_common cis-perinone _chemical_name_systematic bisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione _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 _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 95.8533(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.1190(8) _cell_length_b 4.7770(3) _cell_length_c 27.3921(17) _cell_measurement_reflns_used 5223 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 17.428 _cell_measurement_theta_min 2.382 _cell_volume 1707.70(18) _computing_cell_refinement 'SAINT V8.32B (Bruker AXS Inc., 2013)' _computing_data_collection 'APEX II v.2013.6-2, (Bruker, 2013)' _computing_data_reduction 'SAINT V8.32B (Bruker AXS Inc., 2013)' _computing_molecular_graphics 'Bruker SHELXTL (Bruker AXS Inc., 2013)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.949 _diffrn_measurement_device_type 'Bruker APEX II CCD diffractometer' _diffrn_measurement_method \f-scan _diffrn_radiation_monochromator 'diamond (111)' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.41328 _diffrn_reflns_av_R_equivalents 0.0753 _diffrn_reflns_av_unetI/netI 0.0637 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.949 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 26791 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.949 _diffrn_reflns_theta_full 14.357 _diffrn_reflns_theta_max 17.686 _diffrn_reflns_theta_min 0.869 _diffrn_source 'Advanced photon source' _exptl_absorpt_coefficient_mu 0.029 _exptl_absorpt_correction_type none _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.604 _exptl_crystal_description plate _exptl_crystal_F_000 848 _exptl_crystal_size_max 0.054 _exptl_crystal_size_mid 0.023 _exptl_crystal_size_min 0.006 _refine_diff_density_max 0.662 _refine_diff_density_min -0.316 _refine_diff_density_rms 0.080 _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 289 _refine_ls_number_reflns 5376 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0940 _refine_ls_R_factor_gt 0.0656 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+0.2566P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1794 _refine_ls_wR_factor_ref 0.2031 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3679 _reflns_number_total 5376 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file um5024sup1.cif _cod_data_source_block polymorph1 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2108400 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp O1 O 0.54706(10) -0.1783(3) 0.45993(5) 0.0297(3) Uani 1 1 d . . O2 O 0.56344(10) 0.8576(3) 0.27759(5) 0.0286(3) Uani 1 1 d . . N1 N 0.70844(11) -0.0567(3) 0.49048(5) 0.0212(3) Uani 1 1 d . . N2 N 0.86812(11) 0.0372(3) 0.52634(5) 0.0229(3) Uani 1 1 d . . N3 N 0.72829(11) 0.9507(3) 0.30653(5) 0.0191(3) Uani 1 1 d . . N4 N 0.89346(11) 1.0686(3) 0.32888(5) 0.0215(3) Uani 1 1 d . . C1 C 0.62860(13) 0.1885(3) 0.41937(6) 0.0209(3) Uani 1 1 d . . C2 C 0.71995(13) 0.3459(3) 0.41729(6) 0.0186(3) Uani 1 1 d . . C3 C 0.80751(13) 0.2996(3) 0.45135(6) 0.0199(3) Uani 1 1 d . . C4 C 0.89671(14) 0.4462(4) 0.44682(6) 0.0218(3) Uani 1 1 d . . H4B H 0.9559 0.4093 0.4689 0.026 Uiso 1 1 calc R U C5 C 0.90112(13) 0.6486(4) 0.41013(6) 0.0218(3) Uani 1 1 d . . H5A H 0.9628 0.7499 0.4079 0.026 Uiso 1 1 calc R U C6 C 0.81646(13) 0.7023(3) 0.37711(6) 0.0191(3) Uani 1 1 d . . C7 C 0.72450(13) 0.5485(3) 0.38001(6) 0.0184(3) Uani 1 1 d . . C8 C 0.63626(13) 0.5911(4) 0.34588(6) 0.0208(3) Uani 1 1 d . . C9 C 0.54899(13) 0.4329(4) 0.34854(7) 0.0244(4) Uani 1 1 d . . H9A H 0.4911 0.4610 0.3252 0.029 Uiso 1 1 calc R U C10 C 0.54526(14) 0.2317(4) 0.38528(7) 0.0242(4) Uani 1 1 d . . H10A H 0.4849 0.1237 0.3868 0.029 Uiso 1 1 calc R U C11 C 0.62146(13) -0.0307(4) 0.45749(6) 0.0229(4) Uani 1 1 d . . C12 C 0.72339(14) -0.2321(4) 0.53177(6) 0.0228(4) Uani 1 1 d . . C13 C 0.66126(15) -0.4327(4) 0.55088(7) 0.0266(4) Uani 1 1 d . . H13A H 0.5945 -0.4743 0.5359 0.032 Uiso 1 1 calc R U C14 C 0.70286(16) -0.5680(4) 0.59313(7) 0.0288(4) Uani 1 1 d . . H14A H 0.6638 -0.7079 0.6074 0.035 Uiso 1 1 calc R U C15 C 0.80114(16) -0.5032(4) 0.61524(7) 0.0298(4) Uani 1 1 d . . H15A H 0.8266 -0.5993 0.6443 0.036 Uiso 1 1 calc R U C16 C 0.86218(16) -0.3031(4) 0.59594(7) 0.0269(4) Uani 1 1 d . . H16A H 0.9286 -0.2599 0.6112 0.032 Uiso 1 1 calc R U C17 C 0.82195(14) -0.1685(4) 0.55339(6) 0.0239(4) Uani 1 1 d . . C18 C 0.79938(13) 0.0971(4) 0.49012(6) 0.0202(3) Uani 1 1 d . . C19 C 0.63632(13) 0.8050(3) 0.30698(6) 0.0218(3) Uani 1 1 d . . C20 C 0.75207(13) 1.1609(3) 0.27367(6) 0.0199(3) Uani 1 1 d . . C21 C 0.69356(14) 1.2934(4) 0.23530(6) 0.0243(4) Uani 1 1 d . . H21A H 0.6235 1.2484 0.2267 0.029 Uiso 1 1 calc R U C22 C 0.74393(14) 1.4964(4) 0.21025(7) 0.0247(4) Uani 1 1 d . . H22A H 0.7077 1.5918 0.1834 0.030 Uiso 1 1 calc R U C23 C 0.84649(14) 1.5623(4) 0.22376(6) 0.0247(4) Uani 1 1 d . . H23A H 0.8787 1.6999 0.2055 0.030 Uiso 1 1 calc R U C24 C 0.90276(14) 1.4335(4) 0.26291(7) 0.0247(4) Uani 1 1 d . . H24A H 0.9721 1.4834 0.2722 0.030 Uiso 1 1 calc R U C25 C 0.85440(13) 1.2285(4) 0.28826(6) 0.0207(3) Uani 1 1 d . . C26 C 0.81756(12) 0.9084(3) 0.33848(6) 0.0191(3) Uani 1 1 d . . 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 O1 0.0280(7) 0.0265(7) 0.0351(8) 0.0011(5) 0.0059(6) -0.0075(5) O2 0.0232(6) 0.0261(7) 0.0345(7) 0.0039(5) -0.0070(5) -0.0015(5) N1 0.0240(7) 0.0181(7) 0.0219(7) -0.0012(5) 0.0043(5) -0.0033(5) N2 0.0287(8) 0.0203(7) 0.0197(7) 0.0000(5) 0.0022(6) -0.0003(6) N3 0.0205(7) 0.0157(7) 0.0207(7) -0.0004(5) 0.0003(5) 0.0005(5) N4 0.0233(7) 0.0189(7) 0.0224(7) -0.0003(5) 0.0027(5) -0.0009(5) C1 0.0245(8) 0.0147(8) 0.0241(8) -0.0035(6) 0.0046(6) -0.0009(6) C2 0.0234(8) 0.0138(7) 0.0188(7) -0.0023(6) 0.0026(6) 0.0008(6) C3 0.0242(8) 0.0163(8) 0.0194(7) -0.0016(6) 0.0037(6) 0.0006(6) C4 0.0254(8) 0.0201(8) 0.0194(8) -0.0007(6) 0.0000(6) -0.0002(6) C5 0.0238(8) 0.0191(8) 0.0223(8) -0.0014(6) 0.0015(6) -0.0023(6) C6 0.0228(8) 0.0150(8) 0.0197(7) -0.0029(6) 0.0030(6) 0.0012(6) C7 0.0219(8) 0.0130(7) 0.0204(7) -0.0019(5) 0.0028(6) 0.0018(6) C8 0.0245(8) 0.0152(8) 0.0225(8) -0.0018(6) 0.0019(6) 0.0017(6) C9 0.0213(8) 0.0205(9) 0.0307(9) -0.0012(7) -0.0015(7) 0.0001(6) C10 0.0230(8) 0.0196(8) 0.0301(9) -0.0022(7) 0.0026(7) -0.0006(6) C11 0.0245(8) 0.0202(8) 0.0245(8) -0.0046(6) 0.0050(7) -0.0012(6) C12 0.0319(9) 0.0170(8) 0.0204(8) -0.0012(6) 0.0073(7) 0.0023(6) C13 0.0340(10) 0.0216(9) 0.0257(9) -0.0010(7) 0.0092(7) -0.0007(7) C14 0.0411(11) 0.0213(9) 0.0256(9) 0.0009(7) 0.0122(8) -0.0013(7) C15 0.0422(11) 0.0232(9) 0.0250(9) 0.0032(7) 0.0080(8) 0.0013(8) C16 0.0362(10) 0.0227(9) 0.0224(8) 0.0010(6) 0.0059(7) 0.0013(7) C17 0.0309(9) 0.0208(8) 0.0208(8) -0.0017(6) 0.0059(7) 0.0004(7) C18 0.0240(8) 0.0173(8) 0.0193(7) -0.0026(6) 0.0024(6) -0.0007(6) C19 0.0213(8) 0.0167(8) 0.0271(9) -0.0035(6) 0.0009(6) -0.0008(6) C20 0.0246(8) 0.0161(8) 0.0191(7) -0.0020(6) 0.0024(6) 0.0012(6) C21 0.0259(8) 0.0223(9) 0.0239(8) -0.0041(6) -0.0010(6) 0.0009(6) C22 0.0314(9) 0.0195(8) 0.0230(8) -0.0011(6) 0.0018(7) 0.0007(7) C23 0.0310(9) 0.0200(9) 0.0238(8) 0.0008(6) 0.0057(7) -0.0007(7) C24 0.0265(9) 0.0208(9) 0.0272(9) 0.0003(6) 0.0047(7) -0.0009(6) C25 0.0221(8) 0.0174(8) 0.0224(8) -0.0019(6) 0.0016(6) 0.0006(6) C26 0.0204(8) 0.0160(8) 0.0206(7) -0.0023(6) 0.0006(6) 0.0011(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0001 0.0005 '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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0017 0.0018 '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 C11 N1 C18 126.34(15) C11 N1 C12 128.01(15) C18 N1 C12 105.62(14) C18 N2 C17 104.68(14) C19 N3 C26 126.20(14) C19 N3 C20 127.70(14) C26 N3 C20 106.07(13) C26 N4 C25 104.76(14) C10 C1 C2 120.49(16) C10 C1 C11 118.55(15) C2 C1 C11 120.94(16) C7 C2 C1 119.31(15) C7 C2 C3 119.36(15) C1 C2 C3 121.31(15) C4 C3 C2 119.85(15) C4 C3 C18 122.10(15) C2 C3 C18 118.05(15) C3 C4 C5 120.83(16) C3 C4 H4B 119.6 C5 C4 H4B 119.6 C6 C5 C4 120.56(16) C6 C5 H5A 119.7 C4 C5 H5A 119.7 C5 C6 C7 119.81(15) C5 C6 C26 122.51(15) C7 C6 C26 117.68(15) C2 C7 C6 119.54(15) C2 C7 C8 118.71(15) C6 C7 C8 121.75(15) C9 C8 C7 120.62(16) C9 C8 C19 118.60(15) C7 C8 C19 120.78(15) C8 C9 C10 120.36(16) C8 C9 H9A 119.8 C10 C9 H9A 119.8 C1 C10 C9 120.49(16) C1 C10 H10A 119.8 C9 C10 H10A 119.8 O1 C11 N1 121.73(17) O1 C11 C1 123.84(17) N1 C11 C1 114.43(15) C13 C12 C17 122.72(17) C13 C12 N1 132.31(17) C17 C12 N1 104.97(15) C14 C13 C12 115.98(18) C14 C13 H13A 122.0 C12 C13 H13A 122.0 C13 C14 C15 121.55(18) C13 C14 H14A 119.2 C15 C14 H14A 119.2 C16 C15 C14 121.97(18) C16 C15 H15A 119.0 C14 C15 H15A 119.0 C15 C16 C17 117.05(18) C15 C16 H16A 121.5 C17 C16 H16A 121.5 C16 C17 C12 120.72(17) C16 C17 N2 128.30(17) C12 C17 N2 110.98(15) N2 C18 N1 113.75(15) N2 C18 C3 127.46(16) N1 C18 C3 118.78(15) O2 C19 N3 121.03(16) O2 C19 C8 124.37(16) N3 C19 C8 114.59(14) C21 C20 C25 123.44(16) C21 C20 N3 131.97(16) C25 C20 N3 104.56(14) C20 C21 C22 115.89(17) C20 C21 H21A 122.1 C22 C21 H21A 122.1 C21 C22 C23 121.32(17) C21 C22 H22A 119.3 C23 C22 H22A 119.3 C24 C23 C22 121.98(17) C24 C23 H23A 119.0 C22 C23 H23A 119.0 C23 C24 C25 117.77(17) C23 C24 H24A 121.1 C25 C24 H24A 121.1 C24 C25 C20 119.57(16) C24 C25 N4 129.14(16) C20 C25 N4 111.30(15) N4 C26 N3 113.31(15) N4 C26 C6 127.72(15) N3 C26 C6 118.96(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C11 1.211(2) O2 C19 1.212(2) N1 C11 1.387(2) N1 C18 1.402(2) N1 C12 1.405(2) N2 C18 1.303(2) N2 C17 1.404(2) N3 C19 1.394(2) N3 C26 1.403(2) N3 C20 1.405(2) N4 C26 1.304(2) N4 C25 1.403(2) C1 C10 1.379(2) C1 C2 1.421(2) C1 C11 1.489(2) C2 C7 1.413(2) C2 C3 1.422(2) C3 C4 1.380(2) C3 C18 1.448(2) C4 C5 1.400(2) C4 H4B 0.9500 C5 C6 1.383(2) C5 H5A 0.9500 C6 C7 1.422(2) C6 C26 1.446(2) C7 C8 1.426(2) C8 C9 1.380(2) C8 C19 1.476(2) C9 C10 1.396(3) C9 H9A 0.9500 C10 H10A 0.9500 C12 C13 1.394(2) C12 C17 1.400(3) C13 C14 1.388(3) C13 H13A 0.9500 C14 C15 1.402(3) C14 H14A 0.9500 C15 C16 1.386(3) C15 H15A 0.9500 C16 C17 1.387(3) C16 H16A 0.9500 C20 C21 1.389(2) C20 C25 1.399(2) C21 C22 1.393(3) C21 H21A 0.9500 C22 C23 1.395(3) C22 H22A 0.9500 C23 C24 1.383(3) C23 H23A 0.9500 C24 C25 1.391(2) C24 H24A 0.9500 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 C10 C1 C2 C7 0.3(2) C11 C1 C2 C7 178.79(14) C10 C1 C2 C3 -178.41(16) C11 C1 C2 C3 0.1(2) C7 C2 C3 C4 -1.9(2) C1 C2 C3 C4 176.75(15) C7 C2 C3 C18 178.01(14) C1 C2 C3 C18 -3.3(2) C2 C3 C4 C5 2.5(3) C18 C3 C4 C5 -177.47(15) C3 C4 C5 C6 -1.1(3) C4 C5 C6 C7 -0.8(2) C4 C5 C6 C26 -179.71(15) C1 C2 C7 C6 -178.63(14) C3 C2 C7 C6 0.1(2) C1 C2 C7 C8 0.8(2) C3 C2 C7 C8 179.53(14) C5 C6 C7 C2 1.3(2) C26 C6 C7 C2 -179.75(14) C5 C6 C7 C8 -178.17(15) C26 C6 C7 C8 0.8(2) C2 C7 C8 C9 -1.5(2) C6 C7 C8 C9 177.92(15) C2 C7 C8 C19 178.52(14) C6 C7 C8 C19 -2.0(2) C7 C8 C9 C10 1.1(3) C19 C8 C9 C10 -178.94(16) C2 C1 C10 C9 -0.7(3) C11 C1 C10 C9 -179.27(15) C8 C9 C10 C1 0.0(3) C18 N1 C11 O1 178.06(16) C12 N1 C11 O1 -4.3(3) C18 N1 C11 C1 -1.3(2) C12 N1 C11 C1 176.29(15) C10 C1 C11 O1 1.4(3) C2 C1 C11 O1 -177.17(16) C10 C1 C11 N1 -179.26(15) C2 C1 C11 N1 2.2(2) C11 N1 C12 C13 2.8(3) C18 N1 C12 C13 -179.25(18) C11 N1 C12 C17 -177.46(16) C18 N1 C12 C17 0.53(17) C17 C12 C13 C14 0.0(3) N1 C12 C13 C14 179.79(17) C12 C13 C14 C15 0.6(3) C13 C14 C15 C16 -0.6(3) C14 C15 C16 C17 -0.2(3) C15 C16 C17 C12 0.8(3) C15 C16 C17 N2 -178.99(17) C13 C12 C17 C16 -0.8(3) N1 C12 C17 C16 179.41(16) C13 C12 C17 N2 179.05(15) N1 C12 C17 N2 -0.76(19) C18 N2 C17 C16 -179.52(18) C18 N2 C17 C12 0.67(19) C17 N2 C18 N1 -0.31(19) C17 N2 C18 C3 179.41(16) C11 N1 C18 N2 177.90(16) C12 N1 C18 N2 -0.14(19) C11 N1 C18 C3 -1.9(2) C12 N1 C18 C3 -179.89(14) C4 C3 C18 N2 4.4(3) C2 C3 C18 N2 -175.56(16) C4 C3 C18 N1 -175.92(15) C2 C3 C18 N1 4.1(2) C26 N3 C19 O2 -179.87(16) C20 N3 C19 O2 -2.1(3) C26 N3 C19 C8 0.9(2) C20 N3 C19 C8 178.74(15) C9 C8 C19 O2 2.0(3) C7 C8 C19 O2 -178.00(16) C9 C8 C19 N3 -178.80(15) C7 C8 C19 N3 1.2(2) C19 N3 C20 C21 4.0(3) C26 N3 C20 C21 -177.86(17) C19 N3 C20 C25 -177.90(15) C26 N3 C20 C25 0.25(17) C25 C20 C21 C22 2.1(3) N3 C20 C21 C22 179.92(16) C20 C21 C22 C23 -0.8(3) C21 C22 C23 C24 -1.0(3) C22 C23 C24 C25 1.4(3) C23 C24 C25 C20 -0.2(3) C23 C24 C25 N4 -179.75(17) C21 C20 C25 C24 -1.7(3) N3 C20 C25 C24 -179.97(15) C21 C20 C25 N4 177.99(15) N3 C20 C25 N4 -0.34(18) C26 N4 C25 C24 179.87(17) C26 N4 C25 C20 0.28(18) C25 N4 C26 N3 -0.11(18) C25 N4 C26 C6 -179.84(16) C19 N3 C26 N4 178.09(15) C20 N3 C26 N4 -0.10(19) C19 N3 C26 C6 -2.1(2) C20 N3 C26 C6 179.66(14) C5 C6 C26 N4 -0.1(3) C7 C6 C26 N4 -179.10(16) C5 C6 C26 N3 -179.86(15) C7 C6 C26 N3 1.2(2) _cod_database_fobs_code 2108400