# Supplementary Material (ESI) for Soft Matter # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Soft Matter _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr. Xin Zhao'; 'Dr. Zhan-Ting Li' _publ_contact_author_email xzhao@mail.sioc.ac.cn; ztli@mail.sioc.ac.cn _publ_contact_author_address Shanghai Institute of Organic Chemistry Chinese Academy of Sciences _publ_section_title Controllable Self-Assemblies of Micro/Nano-tubes and Vesicles from Arylamides and Their Applications as Templates to Fabricate Pt Micro/Nano-tubes and Hollow Pt Nanospheres loop_ _publ_author_name 'Xin Zhao' 'Yun-Xiang Xu' 'Xi-Kui Jiang' 'Zhan-Ting Li' # Attachment 'cd29196.cif' data_cd29196 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H22 N2 O3' _chemical_formula_weight 422.47 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 18.473(2) _cell_length_b 14.611(2) _cell_length_c 8.4322(12) _cell_angle_alpha 90.00 _cell_angle_beta 103.972(4) _cell_angle_gamma 90.00 _cell_volume 2208.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1499 _cell_measurement_theta_min 5.576 _cell_measurement_theta_max 45.625 _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.421 _exptl_crystal_size_mid 0.369 _exptl_crystal_size_min 0.284 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.271 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8349 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5722 _diffrn_reflns_av_R_equivalents 0.0848 _diffrn_reflns_av_sigmaI/netI 0.0647 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 25.50 _reflns_number_total 2050 _reflns_number_gt 1418 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1579P)^2^+0.4695P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.014(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2050 _refine_ls_number_parameters 178 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.1027 _refine_ls_R_factor_gt 0.0822 _refine_ls_wR_factor_ref 0.2640 _refine_ls_wR_factor_gt 0.2481 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.605 _refine_ls_shift/su_max 0.095 _refine_ls_shift/su_mean 0.042 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 O1 O 0.10787(17) 0.40241(19) 1.1599(3) 0.0615(10) Uani 1 1 d . . . O2 O 0.0000 0.1548(3) 0.7500 0.115(2) Uani 1 2 d SD . . N1 N 0.12185(18) 0.5180(2) 0.9894(4) 0.0526(10) Uani 1 1 d D . . C1 C 0.0945(2) 0.4364(3) 1.0231(4) 0.0472(10) Uani 1 1 d . . . C2 C 0.0448(2) 0.3892(2) 0.8786(4) 0.0463(11) Uani 1 1 d . . . C3 C 0.0439(2) 0.2940(3) 0.8809(5) 0.0575(12) Uani 1 1 d . . . H3 H 0.0725 0.2622 0.9697 0.069 Uiso 1 1 calc R . . C4 C 0.0000 0.2471(4) 0.7500 0.0596(16) Uani 1 2 d S . . C5 C 0.0000 0.4364(3) 0.7500 0.0436(13) Uani 1 2 d S . . H5 H 0.0000 0.5000 0.7500 0.052 Uiso 1 2 calc SR . . C6 C 0.1684(2) 0.5775(3) 1.1004(5) 0.0595(13) Uani 1 1 d . . . C7 C 0.2199(3) 0.5492(5) 1.2368(7) 0.097(2) Uani 1 1 d . . . H7 H 0.2272 0.4874 1.2620 0.116 Uiso 1 1 calc R . . C8 C 0.2621(4) 0.6181(7) 1.3393(9) 0.124(3) Uani 1 1 d . . . H8 H 0.2957 0.6006 1.4354 0.149 Uiso 1 1 calc R . . C9 C 0.2545(4) 0.7070(7) 1.3011(9) 0.118(3) Uani 1 1 d . . . H9 H 0.2840 0.7503 1.3678 0.141 Uiso 1 1 calc R . . C10 C 0.2051(4) 0.7330(5) 1.1689(10) 0.118(2) Uani 1 1 d . . . H10 H 0.1999 0.7949 1.1431 0.142 Uiso 1 1 calc R . . C11 C 0.1609(3) 0.6701(4) 1.0675(8) 0.0924(18) Uani 1 1 d . . . H11 H 0.1256 0.6903 0.9759 0.111 Uiso 1 1 calc R . . C12 C 0.0388(6) 0.0963(6) 0.8489(14) 0.080(3) Uani 0.50 1 d PD . . H12A H 0.0326 0.1081 0.9581 0.095 Uiso 0.50 1 calc PR . . H12B H 0.0911 0.1049 0.8510 0.095 Uiso 0.50 1 calc PR . . C13 C 0.0183(8) 0.0009(6) 0.8051(14) 0.074(4) Uani 0.50 1 d PD . . C14 C 0.0823(11) -0.0531(12) 0.835(2) 0.114(6) Uani 0.50 1 d PD . . H14 H 0.1329 -0.0279 0.8613 0.137 Uiso 0.50 1 calc PR . . C15 C 0.0664(6) -0.1423(6) 0.7934(12) 0.138(3) Uani 1 1 d D . . C16 C 0.0000 -0.1848(5) 0.7500 0.101(3) Uani 1 2 d SD . . H16 H 0.0000 -0.2484 0.7500 0.121 Uiso 1 2 calc SR . . C17 C -0.0499(9) -0.0345(13) 0.736(2) 0.101(5) Uani 0.50 1 d PD . . H1 H 0.111(2) 0.539(3) 0.890(3) 0.053(11) Uiso 1 1 d D . . H15 H 0.110(4) -0.177(3) 0.849(16) 0.25(8) Uiso 1 1 d D . . H17 H -0.079(4) 0.016(4) 0.741(10) 0.06(2) Uiso 0.50 1 d PD . . 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 0.082(2) 0.0579(18) 0.0386(16) 0.0064(12) 0.0019(13) 0.0104(14) O2 0.175(6) 0.042(3) 0.133(5) 0.000 0.046(5) 0.000 N1 0.060(2) 0.057(2) 0.0357(19) 0.0001(15) 0.0036(15) -0.0060(16) C1 0.049(2) 0.051(2) 0.039(2) -0.0007(16) 0.0045(15) 0.0118(16) C2 0.051(2) 0.044(2) 0.043(2) 0.0013(15) 0.0103(18) 0.0056(16) C3 0.069(3) 0.049(2) 0.052(2) 0.0087(18) 0.009(2) 0.0102(19) C4 0.073(4) 0.040(3) 0.063(4) 0.000 0.013(3) 0.000 C5 0.050(3) 0.040(3) 0.039(3) 0.000 0.006(2) 0.000 C6 0.049(2) 0.086(3) 0.042(2) -0.010(2) 0.0085(17) -0.014(2) C7 0.062(3) 0.139(5) 0.075(4) 0.013(4) -0.011(3) -0.023(3) C8 0.095(5) 0.191(9) 0.068(4) -0.008(5) -0.017(3) -0.044(5) C9 0.100(5) 0.163(8) 0.086(5) -0.042(5) 0.015(4) -0.056(5) C10 0.119(5) 0.100(5) 0.128(6) -0.044(5) 0.015(5) -0.040(4) C11 0.091(4) 0.079(4) 0.095(4) -0.019(3) -0.003(3) -0.017(3) C12 0.087(7) 0.050(5) 0.086(7) -0.004(5) -0.008(6) -0.006(5) C13 0.097(11) 0.054(5) 0.073(8) -0.009(4) 0.022(7) 0.017(6) C14 0.107(14) 0.098(12) 0.118(15) -0.009(10) -0.010(9) 0.000(10) C15 0.145(7) 0.126(7) 0.149(8) 0.010(6) 0.050(6) 0.021(6) C16 0.122(7) 0.052(4) 0.148(9) 0.000 0.070(7) 0.000 C17 0.085(13) 0.095(12) 0.114(15) 0.002(10) 0.007(11) 0.040(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O1 C1 1.225(4) . ? O2 C12 1.284(10) 2_556 ? O2 C12 1.284(10) . ? O2 C4 1.349(8) . ? N1 C1 1.351(5) . ? N1 C6 1.409(5) . ? N1 H1 0.87(3) . ? C1 C2 1.505(5) . ? C2 C5 1.379(4) . ? C2 C3 1.391(5) . ? C3 C4 1.384(5) . ? C3 H3 0.9300 . ? C4 C3 1.384(5) 2_556 ? C5 C2 1.379(4) 2_556 ? C5 H5 0.9300 . ? C6 C7 1.368(6) . ? C6 C11 1.381(7) . ? C7 C8 1.428(9) . ? C7 H7 0.9300 . ? C8 C9 1.339(11) . ? C8 H8 0.9300 . ? C9 C10 1.314(10) . ? C9 H9 0.9300 . ? C10 C11 1.380(8) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 C13 1.469(12) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C17 0.91(2) 2_556 ? C13 C13 1.01(2) 2_556 ? C13 C17 1.35(2) . ? C13 C14 1.39(2) . ? C14 C17 0.788(18) 2_556 ? C14 C15 1.363(18) . ? C14 H14 0.9800 . ? C15 C16 1.345(10) . ? C15 C17 1.61(2) 2_556 ? C15 H15 0.97(3) . ? C16 C15 1.345(10) 2_556 ? C16 H16 0.9300 . ? C17 C14 0.788(18) 2_556 ? C17 C13 0.91(2) 2_556 ? C17 C15 1.61(2) 2_556 ? C17 H17 0.92(3) . ? 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 C12 O2 C12 96.7(9) 2_556 . ? C12 O2 C4 131.6(4) 2_556 . ? C12 O2 C4 131.6(4) . . ? C1 N1 C6 127.2(3) . . ? C1 N1 H1 120(3) . . ? C6 N1 H1 113(3) . . ? O1 C1 N1 123.7(4) . . ? O1 C1 C2 121.4(4) . . ? N1 C1 C2 114.9(3) . . ? C5 C2 C3 120.3(4) . . ? C5 C2 C1 122.7(3) . . ? C3 C2 C1 117.0(3) . . ? C4 C3 C2 119.4(4) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? O2 C4 C3 119.7(3) . . ? O2 C4 C3 119.7(3) . 2_556 ? C3 C4 C3 120.6(5) . 2_556 ? C2 C5 C2 120.0(5) 2_556 . ? C2 C5 H5 120.0 2_556 . ? C2 C5 H5 120.0 . . ? C7 C6 C11 118.7(5) . . ? C7 C6 N1 124.2(5) . . ? C11 C6 N1 117.1(4) . . ? C6 C7 C8 117.6(7) . . ? C6 C7 H7 121.2 . . ? C8 C7 H7 121.2 . . ? C9 C8 C7 121.9(7) . . ? C9 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? C10 C9 C8 119.7(7) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C9 C10 C11 121.2(7) . . ? C9 C10 H10 119.4 . . ? C11 C10 H10 119.4 . . ? C10 C11 C6 120.8(6) . . ? C10 C11 H11 119.6 . . ? C6 C11 H11 119.6 . . ? O2 C12 C13 113.4(9) . . ? O2 C12 C12 41.6(4) . 2_556 ? C13 C12 C12 71.8(6) . 2_556 ? O2 C12 C13 85.3(6) . 2_556 ? C13 C12 C13 28.3(7) . 2_556 ? C12 C12 C13 43.7(4) 2_556 2_556 ? O2 C12 H12A 108.9 . . ? C13 C12 H12A 108.9 . . ? C12 C12 H12A 126.1 2_556 . ? C13 C12 H12A 124.6 2_556 . ? O2 C12 H12B 108.9 . . ? C13 C12 H12B 108.9 . . ? C12 C12 H12B 123.3 2_556 . ? C13 C12 H12B 117.7 2_556 . ? H12A C12 H12B 107.7 . . ? C17 C13 C13 90(2) 2_556 2_556 ? C17 C13 C17 103.6(17) 2_556 . ? C13 C13 C17 42.2(11) 2_556 . ? C17 C13 C14 32.1(17) 2_556 . ? C13 C13 C14 121.2(16) 2_556 . ? C17 C13 C14 121.5(11) . . ? C17 C13 C12 119.0(18) 2_556 . ? C13 C13 C12 107.9(6) 2_556 . ? C17 C13 C12 128.8(11) . . ? C14 C13 C12 109.6(13) . . ? C17 C13 C12 115.4(18) 2_556 2_556 ? C13 C13 C12 43.8(4) 2_556 2_556 ? C17 C13 C12 72.6(9) . 2_556 ? C14 C13 C12 142.8(13) . 2_556 ? C12 C13 C12 64.5(8) . 2_556 ? C17 C14 C15 93(2) 2_556 . ? C17 C14 C13 38(2) 2_556 . ? C15 C14 C13 112.0(15) . . ? C17 C14 H14 123.5 2_556 . ? C15 C14 H14 123.4 . . ? C13 C14 H14 123.4 . . ? C16 C15 C14 129.5(11) . . ? C16 C15 C17 106.4(9) . 2_556 ? C14 C15 C17 29.2(8) . 2_556 ? C16 C15 H15 119(5) . . ? C14 C15 H15 106(3) . . ? C17 C15 H15 133(4) 2_556 . ? C15 C16 C15 125.0(10) . 2_556 ? C15 C16 H16 117.5 . . ? C15 C16 H16 117.5 2_556 . ? C14 C17 C13 110(4) 2_556 2_556 ? C14 C17 C13 156(4) 2_556 . ? C13 C17 C13 48.1(16) 2_556 . ? C14 C17 C15 58(2) 2_556 2_556 ? C13 C17 C15 128(2) 2_556 2_556 ? C13 C17 C15 124.1(11) . 2_556 ? C14 C17 C17 132(4) 2_556 2_556 ? C13 C17 C17 47.0(13) 2_556 2_556 ? C13 C17 C17 29.4(7) . 2_556 ? C15 C17 C17 99.8(7) 2_556 2_556 ? C14 C17 H17 88(6) 2_556 . ? C13 C17 H17 90(6) 2_556 . ? C13 C17 H17 100(6) . . ? C15 C17 H17 134(6) 2_556 . ? C17 C17 H17 126(6) 2_556 . ? 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 C6 N1 C1 O1 -0.6(6) . . . . ? C6 N1 C1 C2 178.9(3) . . . . ? O1 C1 C2 C5 147.8(3) . . . . ? N1 C1 C2 C5 -31.7(5) . . . . ? O1 C1 C2 C3 -30.4(5) . . . . ? N1 C1 C2 C3 150.0(3) . . . . ? C5 C2 C3 C4 2.7(5) . . . . ? C1 C2 C3 C4 -179.1(3) . . . . ? C12 O2 C4 C3 174.4(8) 2_556 . . . ? C12 O2 C4 C3 -5.6(8) . . . . ? C12 O2 C4 C3 -5.6(8) 2_556 . . 2_556 ? C12 O2 C4 C3 174.4(8) . . . 2_556 ? C2 C3 C4 O2 178.7(2) . . . . ? C2 C3 C4 C3 -1.3(2) . . . 2_556 ? C3 C2 C5 C2 -1.3(2) . . . 2_556 ? C1 C2 C5 C2 -179.5(4) . . . 2_556 ? C1 N1 C6 C7 31.3(7) . . . . ? C1 N1 C6 C11 -148.7(4) . . . . ? C11 C6 C7 C8 1.2(8) . . . . ? N1 C6 C7 C8 -178.8(5) . . . . ? C6 C7 C8 C9 -3.0(11) . . . . ? C7 C8 C9 C10 2.5(12) . . . . ? C8 C9 C10 C11 -0.3(12) . . . . ? C9 C10 C11 C6 -1.4(11) . . . . ? C7 C6 C11 C10 0.8(8) . . . . ? N1 C6 C11 C10 -179.1(5) . . . . ? C12 O2 C12 C13 -2.2(7) 2_556 . . . ? C4 O2 C12 C13 177.8(7) . . . . ? C4 O2 C12 C12 180.000(3) . . . 2_556 ? C12 O2 C12 C13 1.5(4) 2_556 . . 2_556 ? C4 O2 C12 C13 -178.5(4) . . . 2_556 ? O2 C12 C13 C17 108(2) . . . 2_556 ? C12 C12 C13 C17 106(2) 2_556 . . 2_556 ? C13 C12 C13 C17 100(3) 2_556 . . 2_556 ? O2 C12 C13 C13 8(2) . . . 2_556 ? C12 C12 C13 C13 6.3(19) 2_556 . . 2_556 ? O2 C12 C13 C17 -34(2) . . . . ? C12 C12 C13 C17 -36.0(18) 2_556 . . . ? C13 C12 C13 C17 -42.3(14) 2_556 . . . ? O2 C12 C13 C14 141.6(13) . . . . ? C12 C12 C13 C14 140.1(13) 2_556 . . . ? C13 C12 C13 C14 134(3) 2_556 . . . ? O2 C12 C13 C12 1.6(5) . . . 2_556 ? C13 C12 C13 C12 -6.3(19) 2_556 . . 2_556 ? C13 C13 C14 C17 13(3) 2_556 . . 2_556 ? C17 C13 C14 C17 63(4) . . . 2_556 ? C12 C13 C14 C17 -114(3) . . . 2_556 ? C12 C13 C14 C17 -40(4) 2_556 . . 2_556 ? C17 C13 C14 C15 -65(3) 2_556 . . . ? C13 C13 C14 C15 -52(3) 2_556 . . . ? C17 C13 C14 C15 -2(3) . . . . ? C12 C13 C14 C15 -178.8(14) . . . . ? C12 C13 C14 C15 -105(2) 2_556 . . . ? C17 C14 C15 C16 -43(4) 2_556 . . . ? C13 C14 C15 C16 -9(2) . . . . ? C13 C14 C15 C17 34(2) . . . 2_556 ? C14 C15 C16 C15 14.6(13) . . . 2_556 ? C17 C15 C16 C15 -5.9(8) 2_556 . . 2_556 ? C17 C13 C17 C14 -48(8) 2_556 . . 2_556 ? C13 C13 C17 C14 26(6) 2_556 . . 2_556 ? C14 C13 C17 C14 -77(7) . . . 2_556 ? C12 C13 C17 C14 99(7) . . . 2_556 ? C12 C13 C17 C14 65(7) 2_556 . . 2_556 ? C17 C13 C17 C13 -74(3) 2_556 . . 2_556 ? C14 C13 C17 C13 -103(2) . . . 2_556 ? C12 C13 C17 C13 72.4(15) . . . 2_556 ? C12 C13 C17 C13 38.6(13) 2_556 . . 2_556 ? C17 C13 C17 C15 38.3(19) 2_556 . . 2_556 ? C13 C13 C17 C15 113(2) 2_556 . . 2_556 ? C14 C13 C17 C15 9(3) . . . 2_556 ? C12 C13 C17 C15 -175.1(13) . . . 2_556 ? C12 C13 C17 C15 151.1(19) 2_556 . . 2_556 ? C13 C13 C17 C17 74(3) 2_556 . . 2_556 ? C14 C13 C17 C17 -29(2) . . . 2_556 ? C12 C13 C17 C17 147(2) . . . 2_556 ? C12 C13 C17 C17 113(2) 2_556 . . 2_556 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 O1 0.87(3) 2.10(3) 2.966(4) 168(4) 6_565 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.440 _refine_diff_density_min -0.344 _refine_diff_density_rms 0.058