# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry, 1999 # CCDC Number: 182/1309 data_TDAE+C60 #------------------------------------------------------------------------------ _computing_data_collection 'MAC Science IP-system Control' _computing_cell_refinement 'MAC Science WELMS' _computing_data_reduction 'MAC Science DENZO' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics 'ORTEP-III' #------------------------------------------------------------------------- _chemical_formula_weight 920.99 _chemical_formula_analytical ? _chemical_formula_sum 'C70 H24 N4 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------- _cell_length_a 15.890(8) _cell_length_b 12.867(7) _cell_length_c 19.83(3) _cell_angle_alpha 90 _cell_angle_beta 93.6(2) _cell_angle_gamma 90 _cell_volume 4046(5) _cell_formula_units_Z 4 _cell_measurement_temperature 11 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, +y,1/2-z' '1/2+x,1/2+y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' ' +x, -y,1/2-z' '1/2-x,1/2-y, -z' '1/2+x,1/2-y,1/2-z' #------------------------------------------------------------------------------ _exptl_crystal_description '' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid ? _exptl_crystal_size_min 0.7 _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1888.00 _exptl_absorpt_coefficient_mu 0.089 _exptl_absorpt_correction_type none _exptl_special_details ? #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 11 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'IP-system' _diffrn_measurement_device 'IP-system' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 8371 _reflns_number_total 4874 _reflns_number_observed 3309 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 5.30 _diffrn_reflns_av_sigmaI/netI 0.061 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 60.95 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 280 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 96 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 16 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags N1 -0.0734(1) -0.0344(2) 0.3147(1) 0.0371(7) Uani d . 1.00 . N2 0.0649(1) 0.0309(2) 0.3268(1) 0.0346(7) Uani d . 1.00 . C1 0.0123(2) 0.2258(2) 0.0000(2) 0.0382(8) Uani d . 1.00 . C2 0.0971(2) 0.2524(2) 0.0129(2) 0.0386(8) Uani d . 1.00 . C3 0.1435(2) 0.3010(2) -0.0384(2) 0.0444(9) Uani d . 1.00 . C4 0.1051(2) 0.3200(2) -0.1009(2) 0.049(1) Uani d . 1.00 . C5 0.0181(2) 0.2925(2) -0.1155(2) 0.0417(9) Uani d . 1.00 . C6 -0.0290(2) 0.2464(2) -0.0661(2) 0.0415(9) Uani d . 1.00 . C7 -0.1145(2) 0.2779(2) -0.0573(2) 0.0434(9) Uani d . 1.00 . C8 -0.1275(2) 0.2769(2) 0.0149(2) 0.0487(10) Uani d . 1.00 . C9 -0.0480(2) 0.2438(2) 0.0504(2) 0.0399(9) Uani d . 1.00 . C10 -0.0221(2) 0.2881(2) 0.1117(2) 0.0437(9) Uani d . 1.00 . C11 0.0651(2) 0.3163(2) 0.1261(2) 0.0403(9) Uani d . 1.00 . C12 0.1244(2) 0.2986(2) 0.0774(2) 0.0409(9) Uani d . 1.00 . C13 0.1866(2) 0.3770(2) 0.0663(2) 0.0409(9) Uani d . 1.00 . C14 0.2003(2) 0.3800(2) -0.0047(2) 0.0471(10) Uani d . 1.00 . C15 0.1205(2) 0.4190(3) -0.1350(2) 0.0476(10) Uani d . 1.00 . C16 0.0429(2) 0.4516(2) -0.1701(2) 0.0453(10) Uani d . 1.00 . C17 -0.0206(2) 0.3731(2) -0.1587(2) 0.0476(10) Uani d . 1.00 . C18 -0.1037(2) 0.4021(2) -0.1500(2) 0.0484(10) Uani d . 1.00 . C19 -0.1514(2) 0.3542(2) -0.0994(2) 0.0448(9) Uani d . 1.00 . C20 -0.1769(2) 0.3512(3) 0.0422(2) 0.0492(10) Uani d . 1.00 . C21 -0.1507(2) 0.3974(3) 0.1067(2) 0.0483(10) Uani d . 1.00 . C22 -0.0750(2) 0.3674(2) 0.1408(2) 0.0437(9) Uani d . 1.00 . C23 0.2144(2) 0.4729(3) -0.0367(2) 0.0504(10) Uani d . 1.00 . C24 0.0210(2) 0.5557(2) -0.1731(2) 0.0419(9) Uani d . 1.00 . C25 -0.1265(2) 0.5132(2) -0.1533(2) 0.0464(10) Uani d . 1.00 . C26 -0.2032(2) 0.4337(2) -0.0706(2) 0.0459(10) Uani d . 1.00 . C27 -0.1731(2) 0.5074(3) 0.1042(2) 0.048(1) Uani d . 1.00 . C28 0.0666(2) 0.4132(3) 0.1643(2) 0.0470(10) Uani d . 1.00 . C29 0.1877(2) 0.4685(2) 0.1039(2) 0.0422(9) Uani d . 1.00 . C30 0.2161(2) 0.5679(3) 0.0010(2) 0.049(1) Uani d . 1.00 . C31 -0.0019(1) -0.0022(2) 0.2854(1) 0.0321(7) Uani d . 1.00 . C32 -0.1045(2) 0.0173(3) 0.3734(2) 0.047(1) Uani d . 1.00 . C33 -0.1277(2) -0.1141(3) 0.2826(2) 0.0464(10) Uani d . 1.00 . C34 0.0867(2) -0.0176(2) 0.3918(2) 0.0404(9) Uani d . 1.00 . C35 0.1260(2) 0.1045(2) 0.3024(2) 0.0391(8) Uani d . 1.00 . H1 -0.066(2) 0.077(3) 0.388(1) 0.0476 Uiso calc . 1.00 . H2 -0.105(2) -0.033(3) 0.410(2) 0.0476 Uiso calc . 1.00 . H3 -0.159(2) 0.045(2) 0.362(2) 0.0476 Uiso calc . 1.00 . H4 -0.143(2) -0.160(3) 0.315(2) 0.0471 Uiso calc . 1.00 . H5 -0.176(2) -0.078(2) 0.260(2) 0.0471 Uiso calc . 1.00 . H6 -0.098(2) -0.153(2) 0.249(2) 0.0471 Uiso calc . 1.00 . H7 0.041(2) -0.063(2) 0.404(1) 0.0407 Uiso calc . 1.00 . H8 0.137(2) -0.057(2) 0.392(1) 0.0407 Uiso calc . 1.00 . H9 0.093(2) 0.035(2) 0.428(2) 0.0407 Uiso calc . 1.00 . H10 0.145(2) 0.149(2) 0.339(1) 0.0394 Uiso calc . 1.00 . H11 0.099(2) 0.147(2) 0.265(1) 0.0394 Uiso calc . 1.00 . H12 0.177(2) 0.071(2) 0.282(1) 0.0394 Uiso calc . 1.00 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N(1) 0.026(1) 0.036(1) 0.049(2) -0.0058(9) 0.0005(9) 0.003(1) N(2) 0.026(1) 0.031(1) 0.046(2) -0.0044(9) -0.0028(9) -0.001(1) C(1) 0.044(2) 0.019(1) 0.051(2) 0.002(1) -0.003(1) 0.000(1) C(2) 0.035(1) 0.026(1) 0.055(2) 0.011(1) 0.002(1) 0.003(1) C(3) 0.045(2) 0.036(2) 0.053(2) 0.018(1) 0.006(1) -0.003(1) C(4) 0.053(2) 0.042(2) 0.052(2) 0.015(1) 0.010(1) -0.014(1) C(5) 0.057(2) 0.029(1) 0.038(2) 0.007(1) -0.002(1) -0.010(1) C(6) 0.046(2) 0.022(1) 0.055(2) 0.000(1) -0.010(1) -0.011(1) C(7) 0.042(2) 0.030(2) 0.056(2) -0.010(1) -0.009(1) -0.008(1) C(8) 0.037(2) 0.030(2) 0.078(3) -0.013(1) 0.001(1) 0.005(1) C(9) 0.045(2) 0.025(1) 0.050(2) -0.002(1) 0.003(1) 0.007(1) C(10) 0.054(2) 0.033(2) 0.044(2) -0.001(1) 0.004(1) 0.013(1) C(11) 0.048(2) 0.031(2) 0.040(2) 0.006(1) -0.009(1) 0.010(1) C(12) 0.036(1) 0.028(1) 0.057(2) 0.007(1) -0.014(1) 0.008(1) C(13) 0.025(1) 0.039(2) 0.058(2) 0.008(1) -0.010(1) 0.005(1) C(14) 0.023(1) 0.046(2) 0.072(3) 0.015(1) 0.003(1) 0.002(2) C(15) 0.052(2) 0.049(2) 0.045(2) 0.014(1) 0.020(1) 0.003(1) C(16) 0.060(2) 0.044(2) 0.032(2) 0.006(1) 0.008(1) -0.004(1) C(17) 0.066(2) 0.039(2) 0.037(2) 0.003(1) -0.005(1) -0.009(1) C(18) 0.059(2) 0.043(2) 0.040(2) 0.007(1) -0.024(1) -0.012(1) C(19) 0.037(1) 0.041(2) 0.054(2) -0.006(1) -0.016(1) -0.010(1) C(20) 0.033(1) 0.051(2) 0.065(2) -0.016(1) 0.005(1) 0.009(2) C(21) 0.041(2) 0.056(2) 0.049(2) -0.014(1) 0.016(1) 0.004(2) C(22) 0.053(2) 0.037(2) 0.042(2) -0.004(1) 0.012(1) 0.009(1) C(23) 0.023(1) 0.063(2) 0.067(2) 0.005(1) 0.008(1) 0.002(2) C(24) 0.050(2) 0.045(2) 0.031(2) 0.006(1) 0.004(1) 0.006(1) C(25) 0.048(2) 0.045(2) 0.043(2) 0.004(1) -0.019(1) 0.001(1) C(26) 0.025(1) 0.042(2) 0.069(3) -0.003(1) -0.016(1) -0.005(1) C(27) 0.032(1) 0.065(2) 0.050(2) 0.008(1) 0.016(1) 0.008(2) C(28) 0.054(2) 0.051(2) 0.035(2) 0.006(1) -0.010(1) 0.008(1) C(29) 0.027(1) 0.045(2) 0.053(2) 0.004(1) -0.018(1) 0.002(1) C(30) 0.019(1) 0.050(2) 0.077(3) -0.007(1) 0.000(1) 0.004(2) C(31) 0.024(1) 0.026(1) 0.046(2) 0.0014(10) 0.000(1) -0.001(1) C(32) 0.035(2) 0.046(2) 0.063(3) 0.002(1) 0.015(1) 0.005(2) C(33) 0.034(1) 0.043(2) 0.060(3) -0.015(1) -0.009(1) 0.012(2) C(34) 0.034(1) 0.035(2) 0.051(2) -0.003(1) -0.008(1) 0.002(1) C(35) 0.029(1) 0.031(2) 0.057(2) -0.007(1) 0.001(1) -0.002(1) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]' _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3309 _refine_ls_number_parameters 370 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0781 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0759 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 4.416 _refine_ls_shift/esd_max 0.0558 _refine_ls_shift/esd_mean 0.0026 _refine_diff_density_min -0.46 _refine_diff_density_max 0.51 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N(1) C(31) 1.372(3) 1_555 1_555 yes N(1) C(32) 1.454(4) 1_555 1_555 yes N(1) C(33) 1.460(4) 1_555 1_555 yes N(2) C(31) 1.369(3) 1_555 1_555 yes N(2) C(34) 1.454(4) 1_555 1_555 yes N(2) C(35) 1.461(3) 1_555 1_555 yes C(1) C(2) 1.400(4) 1_555 1_555 yes C(1) C(6) 1.453(4) 1_555 1_555 yes C(1) C(9) 1.444(4) 1_555 1_555 yes C(2) C(3) 1.436(4) 1_555 1_555 yes C(2) C(12) 1.452(4) 1_555 1_555 yes C(3) C(4) 1.369(4) 1_555 1_555 yes C(3) C(14) 1.490(4) 1_555 1_555 yes C(4) C(5) 1.440(4) 1_555 1_555 yes C(4) C(15) 1.470(4) 1_555 1_555 yes C(5) C(6) 1.403(4) 1_555 1_555 yes C(5) C(17) 1.456(4) 1_555 1_555 yes C(6) C(7) 1.439(4) 1_555 1_555 yes C(7) C(8) 1.459(5) 1_555 1_555 yes C(7) C(19) 1.394(4) 1_555 1_555 yes C(8) C(9) 1.470(4) 1_555 1_555 yes C(8) C(20) 1.370(4) 1_555 1_555 yes C(9) C(10) 1.382(4) 1_555 1_555 yes C(10) C(11) 1.443(4) 1_555 1_555 yes C(10) C(22) 1.464(4) 1_555 1_555 yes C(11) C(12) 1.408(4) 1_555 1_555 yes C(11) C(28) 1.459(4) 1_555 1_555 yes C(12) C(13) 1.440(4) 1_555 1_555 yes C(13) C(14) 1.439(5) 1_555 1_555 yes C(13) C(29) 1.393(4) 1_555 1_555 yes C(14) C(23) 1.378(4) 1_555 1_555 yes C(15) C(16) 1.440(4) 1_555 1_555 yes C(15) C(27) 1.380(5) 1_555 3_565 yes C(16) C(17) 1.456(4) 1_555 1_555 yes C(16) C(24) 1.385(4) 1_555 1_555 yes C(17) C(18) 1.393(4) 1_555 1_555 yes C(18) C(19) 1.435(5) 1_555 1_555 yes C(18) C(25) 1.475(4) 1_555 1_555 yes C(19) C(26) 1.452(4) 1_555 1_555 yes C(20) C(21) 1.449(5) 1_555 1_555 yes C(20) C(30) 1.462(4) 1_555 3_565 yes C(21) C(22) 1.397(4) 1_555 1_555 yes C(21) C(27) 1.459(4) 1_555 1_555 yes C(22) C(24) 1.433(4) 1_555 3_565 yes C(23) C(27) 1.474(5) 1_555 3_565 yes C(23) C(30) 1.433(5) 1_555 1_555 yes C(24) C(28) 1.469(4) 1_555 3_565 yes C(25) C(28) 1.370(4) 1_555 3_565 yes C(25) C(29) 1.443(5) 1_555 3_565 yes C(26) C(29) 1.449(4) 1_555 3_565 yes C(26) C(30) 1.409(5) 1_555 3_565 yes C(31) C(31) 1.408(6) 1_555 2_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(31) N(1) C(32) 122.3(2) 1_555 1_555 1_555 yes C(31) N(1) C(33) 120.6(3) 1_555 1_555 1_555 yes C(32) N(1) C(33) 116.7(2) 1_555 1_555 1_555 yes C(31) N(2) C(34) 122.1(2) 1_555 1_555 1_555 yes C(31) N(2) C(35) 120.6(2) 1_555 1_555 1_555 yes C(34) N(2) C(35) 116.5(2) 1_555 1_555 1_555 yes C(2) C(1) C(6) 119.7(3) 1_555 1_555 1_555 yes C(2) C(1) C(9) 120.5(3) 1_555 1_555 1_555 yes C(6) C(1) C(9) 108.2(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 120.6(3) 1_555 1_555 1_555 yes C(1) C(2) C(12) 119.5(2) 1_555 1_555 1_555 yes C(3) C(2) C(12) 108.0(2) 1_555 1_555 1_555 yes C(2) C(3) C(4) 120.1(3) 1_555 1_555 1_555 yes C(2) C(3) C(14) 107.6(3) 1_555 1_555 1_555 yes C(4) C(3) C(14) 120.5(3) 1_555 1_555 1_555 yes C(3) C(4) C(5) 120.3(3) 1_555 1_555 1_555 yes C(3) C(4) C(15) 119.6(3) 1_555 1_555 1_555 yes C(5) C(4) C(15) 107.8(3) 1_555 1_555 1_555 yes C(4) C(5) C(6) 120.8(3) 1_555 1_555 1_555 yes C(4) C(5) C(17) 108.0(3) 1_555 1_555 1_555 yes C(6) C(5) C(17) 119.2(3) 1_555 1_555 1_555 yes C(1) C(6) C(5) 118.5(3) 1_555 1_555 1_555 yes C(1) C(6) C(7) 108.6(3) 1_555 1_555 1_555 yes C(5) C(6) C(7) 121.0(3) 1_555 1_555 1_555 yes C(6) C(7) C(8) 108.0(3) 1_555 1_555 1_555 yes C(6) C(7) C(19) 119.3(3) 1_555 1_555 1_555 yes C(8) C(7) C(19) 120.9(3) 1_555 1_555 1_555 yes C(7) C(8) C(9) 107.5(3) 1_555 1_555 1_555 yes C(7) C(8) C(20) 120.0(3) 1_555 1_555 1_555 yes C(9) C(8) C(20) 120.7(3) 1_555 1_555 1_555 yes C(1) C(9) C(8) 107.7(3) 1_555 1_555 1_555 yes C(1) C(9) C(10) 120.1(3) 1_555 1_555 1_555 yes C(8) C(9) C(10) 120.0(3) 1_555 1_555 1_555 yes C(9) C(10) C(11) 120.4(3) 1_555 1_555 1_555 yes C(9) C(10) C(22) 119.2(3) 1_555 1_555 1_555 yes C(11) C(10) C(22) 108.4(3) 1_555 1_555 1_555 yes C(10) C(11) C(12) 120.0(3) 1_555 1_555 1_555 yes C(10) C(11) C(28) 107.5(3) 1_555 1_555 1_555 yes C(12) C(11) C(28) 120.3(3) 1_555 1_555 1_555 yes C(2) C(12) C(11) 119.6(2) 1_555 1_555 1_555 yes C(2) C(12) C(13) 108.8(3) 1_555 1_555 1_555 yes C(11) C(12) C(13) 119.2(3) 1_555 1_555 1_555 yes C(12) C(13) C(14) 108.4(3) 1_555 1_555 1_555 yes C(12) C(13) C(29) 119.7(3) 1_555 1_555 1_555 yes C(14) C(13) C(29) 120.3(3) 1_555 1_555 1_555 yes C(3) C(14) C(13) 107.2(3) 1_555 1_555 1_555 yes C(3) C(14) C(23) 119.7(3) 1_555 1_555 1_555 yes C(13) C(14) C(23) 120.9(3) 1_555 1_555 1_555 yes C(4) C(15) C(16) 108.2(3) 1_555 1_555 1_555 yes C(4) C(15) C(27) 120.4(3) 1_555 1_555 3_565 yes C(16) C(15) C(27) 119.4(3) 1_555 1_555 3_565 yes C(15) C(16) C(17) 107.7(3) 1_555 1_555 1_555 yes C(15) C(16) C(24) 120.5(3) 1_555 1_555 1_555 yes C(17) C(16) C(24) 120.2(3) 1_555 1_555 1_555 yes C(5) C(17) C(16) 108.3(3) 1_555 1_555 1_555 yes C(5) C(17) C(18) 119.1(3) 1_555 1_555 1_555 yes C(16) C(17) C(18) 120.3(3) 1_555 1_555 1_555 yes C(17) C(18) C(19) 121.2(3) 1_555 1_555 1_555 yes C(17) C(18) C(25) 119.1(3) 1_555 1_555 1_555 yes C(19) C(18) C(25) 108.0(3) 1_555 1_555 1_555 yes C(7) C(19) C(18) 120.1(3) 1_555 1_555 1_555 yes C(7) C(19) C(26) 119.2(3) 1_555 1_555 1_555 yes C(18) C(19) C(26) 108.0(3) 1_555 1_555 1_555 yes C(8) C(20) C(21) 119.6(3) 1_555 1_555 1_555 yes C(8) C(20) C(30) 120.0(3) 1_555 1_555 3_565 yes C(21) C(20) C(30) 108.3(3) 1_555 1_555 3_565 yes C(20) C(21) C(22) 120.3(3) 1_555 1_555 1_555 yes C(20) C(21) C(27) 108.2(3) 1_555 1_555 1_555 yes C(22) C(21) C(27) 119.0(3) 1_555 1_555 1_555 yes C(10) C(22) C(21) 120.0(3) 1_555 1_555 1_555 yes C(10) C(22) C(24) 108.3(3) 1_555 1_555 3_565 yes C(21) C(22) C(24) 119.9(3) 1_555 1_555 3_565 yes C(14) C(23) C(27) 119.5(3) 1_555 1_555 3_565 yes C(14) C(23) C(30) 119.8(3) 1_555 1_555 1_555 yes C(27) C(23) C(30) 108.7(3) 3_565 1_555 1_555 yes C(16) C(24) C(22) 120.5(3) 1_555 1_555 3_565 yes C(16) C(24) C(28) 119.7(3) 1_555 1_555 3_565 yes C(22) C(24) C(28) 107.7(3) 3_565 1_555 3_565 yes C(18) C(25) C(28) 120.4(3) 1_555 1_555 3_565 yes C(18) C(25) C(29) 107.6(3) 1_555 1_555 3_565 yes C(28) C(25) C(29) 120.0(3) 3_565 1_555 3_565 yes C(19) C(26) C(29) 108.5(3) 1_555 1_555 3_565 yes C(19) C(26) C(30) 119.7(3) 1_555 1_555 3_565 yes C(29) C(26) C(30) 119.9(3) 3_565 1_555 3_565 yes C(15) C(27) C(21) 120.7(3) 3_565 1_555 1_555 yes C(15) C(27) C(23) 120.4(3) 3_565 1_555 3_565 yes C(21) C(27) C(23) 107.0(3) 1_555 1_555 3_565 yes C(11) C(28) C(24) 108.0(2) 1_555 1_555 3_565 yes C(11) C(28) C(25) 119.8(3) 1_555 1_555 3_565 yes C(24) C(28) C(25) 120.2(3) 3_565 1_555 3_565 yes C(13) C(29) C(25) 121.0(3) 1_555 1_555 3_565 yes C(13) C(29) C(26) 119.2(3) 1_555 1_555 3_565 yes C(25) C(29) C(26) 108.0(3) 3_565 1_555 3_565 yes C(20) C(30) C(23) 107.9(3) 3_565 1_555 1_555 yes C(20) C(30) C(26) 120.1(3) 3_565 1_555 3_565 yes C(23) C(30) C(26) 120.0(3) 1_555 1_555 3_565 yes N(1) C(31) N(2) 118.1(3) 1_555 1_555 1_555 yes N(1) C(31) C(31) 120.7(3) 1_555 1_555 2_555 yes N(2) C(31) C(31) 121.2(3) 1_555 1_555 2_555 yes N(1) C(32) H(1) 110(1) 1_555 1_555 1_555 no N(1) C(32) H(2) 108(1) 1_555 1_555 1_555 no N(1) C(32) H(3) 109(1) 1_555 1_555 1_555 no H(1) C(32) H(2) 109(2) 1_555 1_555 1_555 no H(1) C(32) H(3) 108(2) 1_555 1_555 1_555 no H(2) C(32) H(3) 112(2) 1_555 1_555 1_555 no N(1) C(33) H(4) 109(1) 1_555 1_555 1_555 no N(1) C(33) H(5) 106(1) 1_555 1_555 1_555 no N(1) C(33) H(6) 110(1) 1_555 1_555 1_555 no H(4) C(33) H(5) 112(2) 1_555 1_555 1_555 no H(4) C(33) H(6) 107(2) 1_555 1_555 1_555 no H(5) C(33) H(6) 108(2) 1_555 1_555 1_555 no N(2) C(34) H(7) 109(1) 1_555 1_555 1_555 no N(2) C(34) H(8) 112(1) 1_555 1_555 1_555 no N(2) C(34) H(9) 110(1) 1_555 1_555 1_555 no H(7) C(34) H(8) 108(2) 1_555 1_555 1_555 no H(7) C(34) H(9) 105(2) 1_555 1_555 1_555 no H(8) C(34) H(9) 108(2) 1_555 1_555 1_555 no N(2) C(35) H(10) 108(1) 1_555 1_555 1_555 no N(2) C(35) H(11) 110(1) 1_555 1_555 1_555 no N(2) C(35) H(12) 114(1) 1_555 1_555 1_555 no H(10) C(35) H(11) 109(2) 1_555 1_555 1_555 no H(10) C(35) H(12) 109(2) 1_555 1_555 1_555 no H(11) C(35) H(12) 104(2) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(3) C(14) 3.471(4) 1_555 7_555 ? C(6) C(34) 3.597(4) 1_555 4_554 ? C(10) C(35) 3.401(4) 1_555 2_555 ? C(16) C(16) 3.369(6) 1_555 2_554 ? C(16) C(24) 3.479(4) 1_555 2_554 ? C(16) C(17) 3.538(4) 1_555 2_554 ? C(23) C(32) 3.482(4) 1_555 8_554 ? C(24) C(24) 3.082(6) 1_555 2_554 ? C(24) C(28) 3.373(4) 1_555 4_564 ? C(26) C(34) 3.543(4) 1_555 8_454 ? C(27) C(32) 3.592(4) 1_555 6_455 ? C(29) C(34) 3.585(4) 1_555 6_555 ? #------------------------------------------------------------------------------ _publ_requested_journal ' Chemical Communication' _publ_contact_author ; Bakhyt Narymbetov Temporary address: Institute for Molecular Science, Myodaiji, Okazaki 444-8585, JAPAN Permanent address: Complex Institute of Natural Sciences, Nukus, Karakalpakstan 742000, Uzbekistan ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' 81-(564) - 55-7427 ' _publ_contact_author_fax ' 81-(564) - 54-2254 ' _publ_contact_author_email ' narymbetov@ims.ac.jp ' loop_ _publ_author_name _publ_author_address 'Bakhyt Narymbetov ' ; Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan ; _publ_section_title ; Low temperature structural analysis of TDAE*C60 crystal ; _publ_section_abstract ; X-Ray single crystal diffraction study of TDAE*C60 compound was performed at low temperatures and its crystal structure could be solved and analysed on the base of diffraction data obtained at 7-11K. ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. ; _publ_section_acknowledgements ; B.N. is grateful to the Japan Society for the Promotion of Science (JSPS) for financial support. ;