#------------------------------------------------------------------------------ #$Date: 2025-08-20 20:19:29 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301836 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/10/4301067.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_4301067 loop_ _publ_author_name 'Konu, Jari' 'Chivers, Tristram' 'Schatte, Gabriele' 'Parvez, Masood' 'Laitinen, Risto S.' _publ_section_title ; Formation of N--I Charge-Transfer Bonds and Ion Pairs in Polyiodides with Imidotellurium Cations ; _journal_coden_ASTM INOCAJ _journal_issue 8 _journal_name_full 'Inorganic Chemistry' _journal_page_first 2973 _journal_page_last 2982 _journal_paper_doi 10.1021/ic050058k _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C15 H33 I3 N4 O Te2' _chemical_formula_weight 921.35 _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 _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 93.90(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.179(2) _cell_length_b 15.6740(11) _cell_length_c 14.360(3) _cell_measurement_temperature 173(2) _cell_volume 2734.9(8) _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_collection 'KappaCCD Server Software (Nonius, 1997)' _computing_data_reduction DENZO-SMN _computing_molecular_graphics 'DIAMOND (Brandenburg & Berndt, 1999)' _computing_publication_material 'WINGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker Nonius Kappaccd' _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 0.0320 _diffrn_reflns_av_sigmaI/netI 0.0327 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 19376 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 3.46 _exptl_absorpt_coefficient_mu 5.531 _exptl_absorpt_correction_T_max 0.6078 _exptl_absorpt_correction_T_min 0.4909 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour red _exptl_crystal_density_diffrn 2.238 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1688 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.585 _refine_diff_density_min -1.101 _refine_diff_density_rms 0.120 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 5358 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0358 _refine_ls_R_factor_gt 0.0254 _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^)+(0.0310P)^2^+0.4178P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0579 _refine_ls_wR_factor_ref 0.0620 _reflns_number_gt 4418 _reflns_number_total 5358 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ic050058ksi20050114_075231_5.cif _cod_data_source_block cmpd6.2MeCN _cod_database_code 4301067 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' '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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.14775(2) 0.222731(19) -0.036759(19) 0.04172(9) Uani 1 1 d . . . I2 I 0.01454(2) 0.258662(17) 0.126537(18) 0.03395(8) Uani 1 1 d . . . I3 I -0.11484(3) 0.29055(3) 0.28063(2) 0.06522(12) Uani 1 1 d . . . Te1 Te 0.415921(19) 0.076050(15) 0.007245(16) 0.02489(7) Uani 1 1 d . . . Te2 Te 0.270815(18) 0.113713(15) 0.174282(15) 0.02444(7) Uani 1 1 d . . . O1 O 0.5583(2) 0.04208(16) 0.05753(18) 0.0306(6) Uani 1 1 d . . . N1 N 0.3025(2) 0.02040(19) 0.0843(2) 0.0254(7) Uani 1 1 d . . . N2 N 0.4086(2) 0.15170(19) 0.1265(2) 0.0265(7) Uani 1 1 d . . . N3 N 0.3259(3) 0.0607(2) 0.2922(2) 0.0333(8) Uani 1 1 d . . . N4 N 0.9354(5) -0.0226(4) 0.3030(5) 0.0995(19) Uani 1 1 d . . . C10 C 0.2180(3) -0.0465(2) 0.0531(3) 0.0288(8) Uani 1 1 d . . . C11 C 0.2667(4) -0.1337(3) 0.0801(3) 0.0431(10) Uani 1 1 d . . . H11A H 0.2846 -0.1355 0.1477 0.052 Uiso 1 1 calc R . . H11B H 0.3338 -0.1430 0.0475 0.052 Uiso 1 1 calc R . . H11C H 0.2130 -0.1784 0.0626 0.052 Uiso 1 1 calc R . . C12 C 0.1886(3) -0.0409(3) -0.0524(3) 0.0371(9) Uani 1 1 d . . . H12A H 0.1575 0.0154 -0.0677 0.045 Uiso 1 1 calc R . . H12B H 0.1344 -0.0851 -0.0708 0.045 Uiso 1 1 calc R . . H12C H 0.2551 -0.0496 -0.0860 0.045 Uiso 1 1 calc R . . C13 C 0.1138(3) -0.0318(3) 0.1051(3) 0.0372(10) Uani 1 1 d . . . H13A H 0.0826 0.0241 0.0881 0.045 Uiso 1 1 calc R . . H13B H 0.1325 -0.0337 0.1726 0.045 Uiso 1 1 calc R . . H13C H 0.0599 -0.0765 0.0879 0.045 Uiso 1 1 calc R . . C20 C 0.4630(3) 0.2360(2) 0.1449(3) 0.0280(8) Uani 1 1 d . . . C21 C 0.5800(4) 0.2198(3) 0.1858(4) 0.0503(12) Uani 1 1 d . . . H21A H 0.6209 0.1880 0.1407 0.060 Uiso 1 1 calc R . . H21B H 0.5777 0.1867 0.2435 0.060 Uiso 1 1 calc R . . H21C H 0.6167 0.2745 0.1995 0.060 Uiso 1 1 calc R . . C22 C 0.4006(4) 0.2857(3) 0.2165(3) 0.0402(10) Uani 1 1 d . . . H22A H 0.3251 0.2965 0.1911 0.048 Uiso 1 1 calc R . . H22B H 0.4378 0.3402 0.2301 0.048 Uiso 1 1 calc R . . H22C H 0.3989 0.2523 0.2740 0.048 Uiso 1 1 calc R . . C23 C 0.4650(4) 0.2875(3) 0.0555(3) 0.0464(11) Uani 1 1 d . . . H23A H 0.5051 0.2557 0.0098 0.056 Uiso 1 1 calc R . . H23B H 0.5019 0.3421 0.0688 0.056 Uiso 1 1 calc R . . H23C H 0.3895 0.2979 0.0302 0.056 Uiso 1 1 calc R . . C30 C 0.2665(3) 0.0669(3) 0.3797(3) 0.0353(9) Uani 1 1 d . . . C31 C 0.1646(4) 0.1233(3) 0.3621(3) 0.0481(12) Uani 1 1 d . . . H31A H 0.1155 0.0979 0.3128 0.058 Uiso 1 1 calc R . . H31B H 0.1871 0.1802 0.3426 0.058 Uiso 1 1 calc R . . H31C H 0.1260 0.1278 0.4195 0.058 Uiso 1 1 calc R . . C32 C 0.3426(4) 0.1064(3) 0.4565(3) 0.0575(13) Uani 1 1 d . . . H32A H 0.3649 0.1635 0.4373 0.069 Uiso 1 1 calc R . . H32B H 0.4080 0.0704 0.4677 0.069 Uiso 1 1 calc R . . H32C H 0.3038 0.1107 0.5139 0.069 Uiso 1 1 calc R . . C33 C 0.2303(5) -0.0221(3) 0.4077(3) 0.0548(13) Uani 1 1 d . . . H33A H 0.1813 -0.0464 0.3576 0.066 Uiso 1 1 calc R . . H33B H 0.1911 -0.0184 0.4650 0.066 Uiso 1 1 calc R . . H33C H 0.2951 -0.0587 0.4186 0.066 Uiso 1 1 calc R . . C41 C 0.4304(4) 0.0133(3) 0.2952(3) 0.0516(13) Uani 1 1 d . . . H41A H 0.4600 0.0145 0.2334 0.062 Uiso 1 1 calc R . . H41B H 0.4175 -0.0460 0.3133 0.062 Uiso 1 1 calc R . . H41C H 0.4833 0.0398 0.3409 0.062 Uiso 1 1 calc R . . C1 C 0.7433(5) 0.0419(5) 0.3078(4) 0.082(2) Uani 1 1 d . . . H1A H 0.7144 0.0547 0.2440 0.098 Uiso 1 1 calc . . . H1B H 0.7466 0.0944 0.3449 0.098 Uiso 1 1 calc . . . H1C H 0.6949 0.0007 0.3360 0.098 Uiso 1 1 calc . . . C2 C 0.8516(5) 0.0064(4) 0.3058(4) 0.0641(15) 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 I1 0.04211(17) 0.04999(19) 0.03338(15) 0.00497(12) 0.00487(12) 0.00706(13) I2 0.03330(15) 0.03255(15) 0.03515(15) -0.00223(11) -0.00403(11) 0.00457(11) I3 0.0547(2) 0.0967(3) 0.04509(19) -0.02152(18) 0.00942(16) 0.00966(19) Te1 0.02810(13) 0.02336(14) 0.02398(13) -0.00211(9) 0.00727(10) -0.00061(10) Te2 0.02438(13) 0.02564(14) 0.02380(13) -0.00060(9) 0.00524(10) 0.00428(10) O1 0.0257(13) 0.0304(15) 0.0362(15) -0.0109(12) 0.0068(11) 0.0001(11) N1 0.0263(16) 0.0249(17) 0.0253(16) -0.0029(12) 0.0042(13) -0.0024(13) N2 0.0303(16) 0.0220(16) 0.0276(16) -0.0030(13) 0.0062(13) 0.0016(13) N3 0.0374(19) 0.039(2) 0.0239(16) 0.0046(14) 0.0037(14) 0.0074(15) N4 0.066(4) 0.081(4) 0.151(6) 0.008(4) -0.003(3) 0.016(3) C10 0.0257(19) 0.024(2) 0.037(2) -0.0005(16) 0.0034(16) -0.0033(16) C11 0.044(2) 0.029(2) 0.058(3) 0.000(2) 0.010(2) -0.0049(19) C12 0.030(2) 0.041(2) 0.039(2) -0.0104(19) -0.0009(18) -0.0053(19) C13 0.031(2) 0.038(2) 0.043(2) -0.0054(19) 0.0088(18) -0.0087(18) C20 0.033(2) 0.0186(19) 0.033(2) -0.0054(15) 0.0050(17) 0.0004(15) C21 0.040(3) 0.041(3) 0.068(3) -0.023(2) -0.007(2) -0.001(2) C22 0.048(3) 0.029(2) 0.044(2) -0.0079(19) 0.012(2) -0.0017(19) C23 0.061(3) 0.035(3) 0.044(3) 0.001(2) 0.010(2) -0.017(2) C30 0.046(2) 0.037(2) 0.024(2) -0.0039(16) 0.0071(18) -0.0074(19) C31 0.060(3) 0.047(3) 0.040(2) -0.008(2) 0.027(2) -0.004(2) C32 0.077(4) 0.061(3) 0.035(2) -0.007(2) -0.002(2) -0.017(3) C33 0.074(3) 0.047(3) 0.044(3) 0.006(2) 0.011(2) -0.017(3) C41 0.049(3) 0.065(3) 0.041(3) 0.017(2) 0.003(2) 0.023(2) C1 0.067(4) 0.119(6) 0.060(4) 0.008(4) 0.004(3) 0.041(4) C2 0.051(3) 0.062(4) 0.078(4) 0.012(3) -0.002(3) 0.014(3) 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' I I -0.4742 1.8119 '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' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I3 I2 I1 178.979(14) . . ? O1 Te1 N1 108.00(12) . . ? O1 Te1 N2 86.37(11) . . ? N1 Te1 N2 74.18(12) . . ? O1 Te1 O1 76.27(11) . 3_655 ? N1 Te1 O1 89.46(11) . 3_655 ? N2 Te1 O1 151.28(11) . 3_655 ? O1 Te1 Te2 107.97(8) . . ? N1 Te1 Te2 38.82(8) . . ? N2 Te1 Te2 37.55(8) . . ? O1 Te1 Te2 127.83(7) 3_655 . ? O1 Te1 Te1 40.35(7) . 3_655 ? N1 Te1 Te1 100.40(9) . 3_655 ? N2 Te1 Te1 123.11(8) . 3_655 ? O1 Te1 Te1 35.93(7) 3_655 3_655 ? Te2 Te1 Te1 126.516(16) . 3_655 ? N2 Te2 N3 100.41(13) . . ? N2 Te2 N1 77.79(12) . . ? N3 Te2 N1 100.22(13) . . ? N2 Te2 Te1 40.85(9) . . ? N3 Te2 Te1 113.78(9) . . ? N1 Te2 Te1 39.29(8) . . ? Te1 O1 Te1 103.73(11) . 3_655 ? C10 N1 Te2 122.6(2) . . ? C10 N1 Te1 127.6(2) . . ? Te2 N1 Te1 101.89(13) . . ? C20 N2 Te2 126.2(2) . . ? C20 N2 Te1 127.1(2) . . ? Te2 N2 Te1 101.60(13) . . ? C41 N3 C30 118.3(3) . . ? C41 N3 Te2 118.9(3) . . ? C30 N3 Te2 122.7(3) . . ? N1 C10 C11 107.4(3) . . ? N1 C10 C13 108.6(3) . . ? C11 C10 C13 109.3(3) . . ? N1 C10 C12 111.2(3) . . ? C11 C10 C12 111.2(3) . . ? C13 C10 C12 109.1(3) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N2 C20 C23 110.7(3) . . ? N2 C20 C21 108.2(3) . . ? C23 C20 C21 110.2(4) . . ? N2 C20 C22 109.5(3) . . ? C23 C20 C22 109.5(3) . . ? C21 C20 C22 108.7(3) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N3 C30 C32 109.3(3) . . ? N3 C30 C33 109.1(3) . . ? C32 C30 C33 110.6(4) . . ? N3 C30 C31 109.4(3) . . ? C32 C30 C31 109.4(4) . . ? C33 C30 C31 109.0(4) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N3 C41 H41A 109.5 . . ? N3 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? N3 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N4 C2 C1 178.6(8) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 I2 2.9943(9) . ? I2 I3 2.8467(9) . ? Te1 O1 1.908(3) . ? Te1 N1 2.026(3) . ? Te1 N2 2.090(3) . ? Te1 O1 2.105(2) 3_655 ? Te1 Te2 3.1309(9) . ? Te1 Te1 3.1590(6) 3_655 ? Te2 N2 1.948(3) . ? Te2 N3 1.962(3) . ? Te2 N1 2.006(3) . ? O1 Te1 2.105(2) 3_655 ? N1 C10 1.515(5) . ? N2 C20 1.494(5) . ? N3 C41 1.472(5) . ? N3 C30 1.495(5) . ? N4 C2 1.120(7) . ? C10 C11 1.529(5) . ? C10 C13 1.533(5) . ? C10 C12 1.535(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C20 C23 1.518(6) . ? C20 C21 1.526(6) . ? C20 C22 1.532(5) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C30 C32 1.523(6) . ? C30 C33 1.526(6) . ? C30 C31 1.530(6) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C1 C2 1.434(7) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Te1 Te2 N2 57.94(16) . . . . ? N1 Te1 Te2 N2 154.56(19) . . . . ? O1 Te1 Te2 N2 144.27(16) 3_655 . . . ? Te1 Te1 Te2 N2 98.75(14) 3_655 . . . ? O1 Te1 Te2 N3 -20.07(14) . . . . ? N1 Te1 Te2 N3 76.56(17) . . . . ? N2 Te1 Te2 N3 -78.00(17) . . . . ? O1 Te1 Te2 N3 66.26(14) 3_655 . . . ? Te1 Te1 Te2 N3 20.75(11) 3_655 . . . ? O1 Te1 Te2 N1 -96.62(16) . . . . ? N2 Te1 Te2 N1 -154.56(19) . . . . ? O1 Te1 Te2 N1 -10.30(16) 3_655 . . . ? Te1 Te1 Te2 N1 -55.81(13) 3_655 . . . ? N1 Te1 O1 Te1 84.86(13) . . . 3_655 ? N2 Te1 O1 Te1 156.94(13) . . . 3_655 ? O1 Te1 O1 Te1 0.0 3_655 . . 3_655 ? Te2 Te1 O1 Te1 125.77(8) . . . 3_655 ? N2 Te2 N1 C10 -167.8(3) . . . . ? N3 Te2 N1 C10 93.6(3) . . . . ? Te1 Te2 N1 C10 -151.1(3) . . . . ? N2 Te2 N1 Te1 -16.70(12) . . . . ? N3 Te2 N1 Te1 -115.26(14) . . . . ? O1 Te1 N1 C10 -114.4(3) . . . . ? N2 Te1 N1 C10 164.9(3) . . . . ? O1 Te1 N1 C10 -39.0(3) 3_655 . . . ? Te2 Te1 N1 C10 149.1(3) . . . . ? Te1 Te1 N1 C10 -73.4(3) 3_655 . . . ? O1 Te1 N1 Te2 96.51(13) . . . . ? N2 Te1 N1 Te2 15.79(12) . . . . ? O1 Te1 N1 Te2 171.88(12) 3_655 . . . ? Te1 Te1 N1 Te2 137.48(9) 3_655 . . . ? N3 Te2 N2 C20 -89.5(3) . . . . ? N1 Te2 N2 C20 172.1(3) . . . . ? Te1 Te2 N2 C20 156.0(4) . . . . ? N3 Te2 N2 Te1 114.48(14) . . . . ? N1 Te2 N2 Te1 16.16(12) . . . . ? O1 Te1 N2 C20 78.2(3) . . . . ? N1 Te1 N2 C20 -171.9(3) . . . . ? O1 Te1 N2 C20 130.6(3) 3_655 . . . ? Te2 Te1 N2 C20 -155.7(4) . . . . ? Te1 Te1 N2 C20 95.8(3) 3_655 . . . ? O1 Te1 N2 Te2 -126.12(14) . . . . ? N1 Te1 N2 Te2 -16.25(12) . . . . ? O1 Te1 N2 Te2 -73.8(2) 3_655 . . . ? Te1 Te1 N2 Te2 -108.50(10) 3_655 . . . ? N2 Te2 N3 C41 -37.2(3) . . . . ? N1 Te2 N3 C41 42.1(3) . . . . ? Te1 Te2 N3 C41 3.4(4) . . . . ? N2 Te2 N3 C30 142.4(3) . . . . ? N1 Te2 N3 C30 -138.3(3) . . . . ? Te1 Te2 N3 C30 -177.0(3) . . . . ? Te2 N1 C10 C11 -121.1(3) . . . . ? Te1 N1 C10 C11 95.6(3) . . . . ? Te2 N1 C10 C13 -3.0(4) . . . . ? Te1 N1 C10 C13 -146.3(3) . . . . ? Te2 N1 C10 C12 117.0(3) . . . . ? Te1 N1 C10 C12 -26.3(4) . . . . ? Te2 N2 C20 C23 -114.7(3) . . . . ? Te1 N2 C20 C23 35.3(4) . . . . ? Te2 N2 C20 C21 124.5(3) . . . . ? Te1 N2 C20 C21 -85.6(4) . . . . ? Te2 N2 C20 C22 6.2(4) . . . . ? Te1 N2 C20 C22 156.2(3) . . . . ? C41 N3 C30 C32 56.8(5) . . . . ? Te2 N3 C30 C32 -122.8(3) . . . . ? C41 N3 C30 C33 -64.3(5) . . . . ? Te2 N3 C30 C33 116.1(4) . . . . ? C41 N3 C30 C31 176.5(4) . . . . ? Te2 N3 C30 C31 -3.1(4) . . . . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139126276