data_General _audit_creation_date '2009-02-26' _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Yasushi Tsuji' _publ_contact_author_email 'ytsuji@scl.kyoto-u.ac.jp' _publ_contact_author_fax '+81-75-383-2514' _publ_contact_author_phone '+81-75-383-2515' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'J. Am. Chem. Soc.' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_address ' Tetsuaki Fujihara ' ; Department of Energy and Hydrocarbon Chemistry Graduate School of Engineering, Kyoto University Nishikyo-Ku, Kyoto 615-8510, Japan ; ' Yuko Katafuchi ' ; Department of Energy and Hydrocarbon Chemistry Graduate School of Engineering, Kyoto University Nishikyo-Ku, Kyoto 615-8510, Japan ; ' Tomohiro Iwai ' ; Department of Energy and Hydrocarbon Chemistry Graduate School of Engineering, Kyoto University Nishikyo-Ku, Kyoto 615-8510, Japan ; ' Jun Terao ' ; Department of Energy and Hydrocarbon Chemistry Graduate School of Engineering, Kyoto University Nishikyo-Ku, Kyoto 615-8510, Japan ; ' Yasushi Tsuji ' ; Department of Energy and Hydrocarbon Chemistry Graduate School of Engineering, Kyoto University Nishikyo-Ku, Kyoto 615-8510, Japan ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2006). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_3a #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C17 H17 N O ' _chemical_formula_moiety 'C17 H17 N O ' _chemical_formula_weight 252.34 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '+X,-Y,1/2+Z' 5 '1/2+X,1/2+Y,+Z' 6 '1/2-X,1/2+Y,1/2-Z' 7 '1/2-X,1/2-Y,-Z' 8 '1/2+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 25.137(17) _cell_length_b 6.351(4) _cell_length_c 19.808(13) _cell_angle_alpha 90.0000 _cell_angle_beta 116.975(8) _cell_angle_gamma 90.0000 _cell_volume 2818(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 2733 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 153.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.189 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080.00 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.839 _exptl_absorpt_correction_T_max 0.985 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 10016 _diffrn_reflns_av_R_equivalents 0.067 _diffrn_reflns_theta_max 27.45 _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.977 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 24 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3150 _reflns_number_gt 1817 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0659 _refine_ls_wR_factor_ref 0.1528 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3150 _refine_ls_number_parameters 189 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.53 _refine_diff_density_min -0.36 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 O(1) O 0.05921(9) 0.0615(2) 0.63311(9) 0.0362(5) Uani 1.00 1 d . . . N(1) N 0.06365(10) 0.4056(3) 0.60742(12) 0.0345(6) Uani 1.00 1 d . . . C(1) C 0.17612(11) 0.1604(3) 0.60543(13) 0.0271(6) Uani 1.00 1 d . . . C(2) C 0.20555(12) 0.0890(4) 0.68043(14) 0.0345(7) Uani 1.00 1 d . . . C(3) C 0.26627(13) 0.1056(4) 0.72124(15) 0.0420(8) Uani 1.00 1 d . . . C(4) C 0.29953(13) 0.1977(4) 0.68985(16) 0.0429(8) Uani 1.00 1 d . . . C(5) C 0.27156(13) 0.2711(4) 0.61624(16) 0.0406(8) Uani 1.00 1 d . . . C(6) C 0.21063(13) 0.2530(4) 0.57466(14) 0.0339(7) Uani 1.00 1 d . . . C(7) C 0.11045(11) 0.1431(3) 0.56124(12) 0.0258(6) Uani 1.00 1 d . . . C(8) C 0.08017(12) 0.0738(3) 0.49036(13) 0.0301(7) Uani 1.00 1 d . . . C(9) C 0.10285(12) -0.0250(3) 0.44103(13) 0.0294(6) Uani 1.00 1 d . . . C(10) C 0.15085(12) -0.1645(3) 0.46833(14) 0.0327(7) Uani 1.00 1 d . . . C(11) C 0.16820(13) -0.2632(4) 0.41917(15) 0.0390(8) Uani 1.00 1 d . . . C(12) C 0.13849(14) -0.2212(4) 0.34206(15) 0.0395(8) Uani 1.00 1 d . . . C(13) C 0.09073(13) -0.0831(4) 0.31408(15) 0.0383(8) Uani 1.00 1 d . . . C(14) C 0.07271(12) 0.0130(4) 0.36328(13) 0.0343(7) Uani 1.00 1 d . . . C(15) C 0.07568(11) 0.2016(3) 0.60364(13) 0.0282(6) Uani 1.00 1 d . . . C(16) C 0.08194(14) 0.5728(4) 0.57241(16) 0.0443(8) Uani 1.00 1 d . . . C(17) C 0.02835(14) 0.4679(4) 0.64603(15) 0.0446(9) Uani 1.00 1 d . . . H(1) H 0.1827 0.0280 0.7026 0.040 Uiso 1.00 1 c R . . H(2) H 0.2856 0.0544 0.7718 0.046 Uiso 1.00 1 c R . . H(3) H 0.3416 0.2103 0.7186 0.049 Uiso 1.00 1 c R . . H(4) H 0.2945 0.3332 0.5943 0.052 Uiso 1.00 1 c R . . H(5) H 0.1914 0.3035 0.5240 0.042 Uiso 1.00 1 c R . . H(6) H 0.0381 0.0898 0.4685 0.037 Uiso 1.00 1 c R . . H(7) H 0.1714 -0.1932 0.5211 0.040 Uiso 1.00 1 c R . . H(8) H 0.2008 -0.3587 0.4383 0.049 Uiso 1.00 1 c R . . H(9) H 0.1510 -0.2883 0.3088 0.050 Uiso 1.00 1 c R . . H(10) H 0.0706 -0.0533 0.2614 0.047 Uiso 1.00 1 c R . . H(11) H 0.0394 0.1054 0.3442 0.041 Uiso 1.00 1 c R . . H(12) H 0.1203 0.6228 0.6072 0.055 Uiso 1.00 1 c R . . H(13) H 0.0539 0.6847 0.5588 0.055 Uiso 1.00 1 c R . . H(14) H 0.0834 0.5207 0.5283 0.055 Uiso 1.00 1 c R . . H(15) H -0.0128 0.4690 0.6106 0.057 Uiso 1.00 1 c R . . H(16) H 0.0399 0.6041 0.6676 0.057 Uiso 1.00 1 c R . . H(17) H 0.0348 0.3688 0.6849 0.057 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O(1) 0.0481(12) 0.0333(10) 0.0361(10) -0.0016(9) 0.0268(9) 0.0016(8) N(1) 0.0429(14) 0.0283(11) 0.0389(12) 0.0056(10) 0.0244(11) 0.0019(9) C(1) 0.0301(14) 0.0221(12) 0.0289(12) -0.0004(10) 0.0130(11) -0.0034(10) C(2) 0.0376(16) 0.0303(14) 0.0331(14) -0.0004(12) 0.0139(12) 0.0020(11) C(3) 0.0391(17) 0.0368(15) 0.0389(15) 0.0025(13) 0.0080(13) 0.0022(12) C(4) 0.0293(16) 0.0351(15) 0.0581(18) -0.0007(12) 0.0142(14) -0.0099(14) C(5) 0.0409(17) 0.0377(15) 0.0514(17) -0.0084(13) 0.0281(14) -0.0105(13) C(6) 0.0391(16) 0.0317(14) 0.0335(14) -0.0044(12) 0.0188(13) -0.0040(11) C(7) 0.0320(14) 0.0239(12) 0.0245(12) 0.0005(10) 0.0156(11) 0.0025(9) C(8) 0.0328(15) 0.0289(13) 0.0316(13) 0.0033(11) 0.0171(12) 0.0032(10) C(9) 0.0336(14) 0.0285(12) 0.0286(13) -0.0041(11) 0.0162(11) -0.0021(10) C(10) 0.0374(16) 0.0305(13) 0.0323(14) -0.0003(12) 0.0176(12) -0.0015(11) C(11) 0.0442(18) 0.0319(14) 0.0460(16) 0.0027(13) 0.0249(14) -0.0053(12) C(12) 0.0495(18) 0.0371(15) 0.0390(15) -0.0030(14) 0.0264(14) -0.0102(13) C(13) 0.0450(18) 0.0422(16) 0.0298(14) -0.0052(13) 0.0188(13) -0.0060(12) C(14) 0.0342(15) 0.0378(14) 0.0300(13) -0.0009(12) 0.0138(12) -0.0034(11) C(15) 0.0321(14) 0.0278(12) 0.0221(12) 0.0000(11) 0.0100(11) -0.0002(10) C(16) 0.055(2) 0.0281(14) 0.0522(18) 0.0021(13) 0.0267(16) 0.0040(12) C(17) 0.053(2) 0.0425(16) 0.0455(17) 0.0112(15) 0.0288(16) -0.0010(13) #============================================================================== _computing_data_collection 'CrystalClear' _computing_cell_refinement 'CrystalClear' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR97' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O(1) C(15) 1.234(3) yes . . N(1) C(15) 1.340(3) yes . . N(1) C(16) 1.452(4) yes . . N(1) C(17) 1.464(4) yes . . C(1) C(2) 1.401(3) yes . . C(1) C(6) 1.396(4) yes . . C(1) C(7) 1.481(3) yes . . C(2) C(3) 1.369(3) yes . . C(3) C(4) 1.378(5) yes . . C(4) C(5) 1.381(3) yes . . C(5) C(6) 1.376(3) yes . . C(7) C(8) 1.332(3) yes . . C(7) C(15) 1.508(4) yes . . C(8) C(9) 1.476(4) yes . . C(9) C(10) 1.393(3) yes . . C(9) C(14) 1.395(3) yes . . C(10) C(11) 1.384(4) yes . . C(11) C(12) 1.388(3) yes . . C(12) C(13) 1.383(4) yes . . C(13) C(14) 1.388(4) yes . . C(2) H(1) 0.950(4) no . . C(3) H(2) 0.950(3) no . . C(4) H(3) 0.950(3) no . . C(5) H(4) 0.950(5) no . . C(6) H(5) 0.950(3) no . . C(8) H(6) 0.950(3) no . . C(10) H(7) 0.950(3) no . . C(11) H(8) 0.950(3) no . . C(12) H(9) 0.950(5) no . . C(13) H(10) 0.950(3) no . . C(14) H(11) 0.950(3) no . . C(16) H(12) 0.950 no . . C(16) H(13) 0.950 no . . C(16) H(14) 0.950 no . . C(17) H(15) 0.950 no . . C(17) H(16) 0.950 no . . C(17) H(17) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(15) N(1) C(16) 123.5(2) yes . . . C(15) N(1) C(17) 119.7(2) yes . . . C(16) N(1) C(17) 116.8(2) yes . . . C(2) C(1) C(6) 117.7(2) yes . . . C(2) C(1) C(7) 120.9(2) yes . . . C(6) C(1) C(7) 121.3(2) yes . . . C(1) C(2) C(3) 120.8(3) yes . . . C(2) C(3) C(4) 120.6(2) yes . . . C(3) C(4) C(5) 119.8(2) yes . . . C(4) C(5) C(6) 120.0(3) yes . . . C(1) C(6) C(5) 121.1(2) yes . . . C(1) C(7) C(8) 126.8(2) yes . . . C(1) C(7) C(15) 115.15(19) yes . . . C(8) C(7) C(15) 118.0(2) yes . . . C(7) C(8) C(9) 129.1(2) yes . . . C(8) C(9) C(10) 122.7(2) yes . . . C(8) C(9) C(14) 118.5(2) yes . . . C(10) C(9) C(14) 118.7(2) yes . . . C(9) C(10) C(11) 120.6(2) yes . . . C(10) C(11) C(12) 120.2(2) yes . . . C(11) C(12) C(13) 119.9(3) yes . . . C(12) C(13) C(14) 119.8(2) yes . . . C(9) C(14) C(13) 120.8(2) yes . . . O(1) C(15) N(1) 122.6(2) yes . . . O(1) C(15) C(7) 119.3(2) yes . . . N(1) C(15) C(7) 118.2(2) yes . . . C(1) C(2) H(1) 118.9(2) no . . . C(3) C(2) H(1) 120.3(2) no . . . C(2) C(3) H(2) 119.7(4) no . . . C(4) C(3) H(2) 119.7(3) no . . . C(3) C(4) H(3) 120.2(3) no . . . C(5) C(4) H(3) 120.0(4) no . . . C(4) C(5) H(4) 119.9(3) no . . . C(6) C(5) H(4) 120.1(3) no . . . C(1) C(6) H(5) 118.9(3) no . . . C(5) C(6) H(5) 120.0(3) no . . . C(7) C(8) H(6) 115.5(3) no . . . C(9) C(8) H(6) 115.4(2) no . . . C(9) C(10) H(7) 119.5(3) no . . . C(11) C(10) H(7) 119.9(3) no . . . C(10) C(11) H(8) 119.9(3) no . . . C(12) C(11) H(8) 119.9(3) no . . . C(11) C(12) H(9) 119.6(3) no . . . C(13) C(12) H(9) 120.5(2) no . . . C(12) C(13) H(10) 120.0(3) no . . . C(14) C(13) H(10) 120.2(3) no . . . C(9) C(14) H(11) 119.0(3) no . . . C(13) C(14) H(11) 120.2(2) no . . . N(1) C(16) H(12) 109.6 no . . . N(1) C(16) H(13) 109.1 no . . . N(1) C(16) H(14) 109.7 no . . . H(12) C(16) H(13) 109.5 no . . . H(12) C(16) H(14) 109.5 no . . . H(13) C(16) H(14) 109.5 no . . . N(1) C(17) H(15) 109.3 no . . . N(1) C(17) H(16) 110.3 no . . . N(1) C(17) H(17) 108.8 no . . . H(15) C(17) H(16) 109.5 no . . . H(15) C(17) H(17) 109.5 no . . . H(16) C(17) H(17) 109.5 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(16) N(1) C(15) O(1) -179.22(19) ? . . . . C(16) N(1) C(15) C(7) 0.5(2) ? . . . . C(17) N(1) C(15) O(1) -1.6(3) ? . . . . C(17) N(1) C(15) C(7) 178.06(18) ? . . . . C(2) C(1) C(6) C(5) 0.8(4) ? . . . . C(6) C(1) C(2) C(3) -1.4(3) ? . . . . C(2) C(1) C(7) C(8) -134.0(2) ? . . . . C(2) C(1) C(7) C(15) 42.9(3) ? . . . . C(7) C(1) C(2) C(3) -179.8(2) ? . . . . C(6) C(1) C(7) C(8) 47.7(3) ? . . . . C(6) C(1) C(7) C(15) -135.4(2) ? . . . . C(7) C(1) C(6) C(5) 179.2(2) ? . . . . C(1) C(2) C(3) C(4) 1.5(4) ? . . . . C(2) C(3) C(4) C(5) -1.0(4) ? . . . . C(3) C(4) C(5) C(6) 0.3(4) ? . . . . C(4) C(5) C(6) C(1) -0.3(4) ? . . . . C(1) C(7) C(8) C(9) 7.8(4) ? . . . . C(1) C(7) C(15) O(1) -96.5(2) ? . . . . C(1) C(7) C(15) N(1) 83.8(2) ? . . . . C(8) C(7) C(15) O(1) 80.8(2) ? . . . . C(8) C(7) C(15) N(1) -98.9(2) ? . . . . C(15) C(7) C(8) C(9) -169.0(2) ? . . . . C(7) C(8) C(9) C(10) 37.3(4) ? . . . . C(7) C(8) C(9) C(14) -146.7(2) ? . . . . C(8) C(9) C(10) C(11) 176.0(2) ? . . . . C(8) C(9) C(14) C(13) -177.3(2) ? . . . . C(10) C(9) C(14) C(13) -1.1(4) ? . . . . C(14) C(9) C(10) C(11) -0.0(3) ? . . . . C(9) C(10) C(11) C(12) 1.1(4) ? . . . . C(10) C(11) C(12) C(13) -1.1(4) ? . . . . C(11) C(12) C(13) C(14) 0.0(4) ? . . . . C(12) C(13) C(14) C(9) 1.1(4) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) N(1) 2.258(2) ? . . O(1) C(1) 3.285(3) ? . . O(1) C(2) 3.363(3) ? . . O(1) C(7) 2.370(3) ? . . O(1) C(8) 3.103(3) ? . . O(1) C(8) 3.350(2) ? . 3_556 O(1) C(13) 3.304(3) ? . 4_555 O(1) C(14) 3.382(4) ? . 3_556 O(1) C(16) 3.468(3) ? . 1_545 O(1) C(16) 3.597(3) ? . . O(1) C(17) 2.740(3) ? . . N(1) O(1) 2.258(2) ? . . N(1) C(1) 3.244(3) ? . . N(1) C(7) 2.445(3) ? . . N(1) C(8) 3.296(3) ? . . C(1) O(1) 3.285(3) ? . . C(1) N(1) 3.244(3) ? . . C(1) C(3) 2.409(3) ? . . C(1) C(4) 2.787(3) ? . . C(1) C(5) 2.414(4) ? . . C(1) C(8) 2.515(2) ? . . C(1) C(9) 3.153(3) ? . . C(1) C(10) 3.236(3) ? . . C(1) C(15) 2.522(4) ? . . C(1) C(16) 3.389(3) ? . . C(2) O(1) 3.363(3) ? . . C(2) C(3) 3.531(3) ? . 6_546 C(2) C(4) 2.386(4) ? . . C(2) C(5) 2.761(5) ? . . C(2) C(6) 2.394(4) ? . . C(2) C(7) 2.507(2) ? . . C(2) C(15) 2.996(3) ? . . C(3) C(1) 2.409(3) ? . . C(3) C(2) 3.531(3) ? . 6_556 C(3) C(3) 3.591(4) ? . 6_546 C(3) C(3) 3.591(4) ? . 6_556 C(3) C(5) 2.387(4) ? . . C(3) C(6) 2.753(3) ? . . C(4) C(1) 2.787(3) ? . . C(4) C(2) 2.386(4) ? . . C(4) C(6) 2.387(3) ? . . C(4) C(12) 3.589(4) ? . 7_546 C(5) C(1) 2.414(4) ? . . C(5) C(2) 2.761(5) ? . . C(5) C(3) 2.387(4) ? . . C(5) C(12) 3.503(4) ? . 7_556 C(6) C(2) 2.394(4) ? . . C(6) C(3) 2.753(3) ? . . C(6) C(4) 2.387(3) ? . . C(6) C(7) 2.508(4) ? . . C(6) C(8) 3.142(3) ? . . C(6) C(9) 3.310(3) ? . . C(6) C(10) 3.294(3) ? . . C(7) O(1) 2.370(3) ? . . C(7) N(1) 2.445(3) ? . . C(7) C(2) 2.507(2) ? . . C(7) C(6) 2.508(4) ? . . C(7) C(9) 2.536(3) ? . . C(7) C(10) 3.151(4) ? . . C(7) C(16) 2.855(3) ? . . C(8) O(1) 3.103(3) ? . . C(8) O(1) 3.350(2) ? . 3_556 C(8) N(1) 3.296(3) ? . . C(8) C(1) 2.515(2) ? . . C(8) C(6) 3.142(3) ? . . C(8) C(10) 2.518(4) ? . . C(8) C(14) 2.468(3) ? . . C(8) C(15) 2.436(4) ? . . C(8) C(16) 3.564(3) ? . 1_545 C(8) C(16) 3.552(3) ? . . C(9) C(1) 3.153(3) ? . . C(9) C(6) 3.310(3) ? . . C(9) C(7) 2.536(3) ? . . C(9) C(11) 2.412(4) ? . . C(9) C(12) 2.791(4) ? . . C(9) C(13) 2.420(4) ? . . C(10) C(1) 3.236(3) ? . . C(10) C(6) 3.294(3) ? . . C(10) C(7) 3.151(4) ? . . C(10) C(8) 2.518(4) ? . . C(10) C(12) 2.403(4) ? . . C(10) C(13) 2.774(3) ? . . C(10) C(14) 2.398(3) ? . . C(11) C(9) 2.412(4) ? . . C(11) C(13) 2.399(3) ? . . C(11) C(14) 2.766(3) ? . . C(12) C(4) 3.589(4) ? . 7_546 C(12) C(5) 3.503(4) ? . 7_556 C(12) C(9) 2.791(4) ? . . C(12) C(10) 2.403(4) ? . . C(12) C(14) 2.398(4) ? . . C(13) O(1) 3.304(3) ? . 4_554 C(13) C(9) 2.420(4) ? . . C(13) C(10) 2.774(3) ? . . C(13) C(11) 2.399(3) ? . . C(14) O(1) 3.382(4) ? . 3_556 C(14) C(8) 2.468(3) ? . . C(14) C(10) 2.398(3) ? . . C(14) C(11) 2.766(3) ? . . C(14) C(12) 2.398(4) ? . . C(15) C(1) 2.522(4) ? . . C(15) C(2) 2.996(3) ? . . C(15) C(8) 2.436(4) ? . . C(15) C(16) 2.460(3) ? . . C(15) C(17) 2.426(4) ? . . C(16) O(1) 3.597(3) ? . . C(16) O(1) 3.468(3) ? . 1_565 C(16) C(1) 3.389(3) ? . . C(16) C(7) 2.855(3) ? . . C(16) C(8) 3.552(3) ? . . C(16) C(8) 3.564(3) ? . 1_565 C(16) C(15) 2.460(3) ? . . C(16) C(17) 2.483(5) ? . . C(17) O(1) 2.740(3) ? . . C(17) C(15) 2.426(4) ? . . C(17) C(16) 2.483(5) ? . . O(1) H(1) 2.775(3) ? . . O(1) H(6) 3.061(3) ? . . O(1) H(6) 2.547(2) ? . 3_556 O(1) H(9) 3.497(2) ? . 4_555 O(1) H(10) 2.425(3) ? . 4_555 O(1) H(11) 2.911(4) ? . 3_556 O(1) H(12) 3.331 ? . 1_545 O(1) H(13) 2.780 ? . 1_545 O(1) H(15) 3.072 ? . . O(1) H(16) 3.072 ? . 1_545 O(1) H(16) 3.589 ? . . O(1) H(17) 2.410 ? . . N(1) H(2) 3.571(3) ? . 6_556 N(1) H(6) 3.225(3) ? . . N(1) H(12) 1.984 ? . . N(1) H(13) 1.978 ? . . N(1) H(13) 3.328 ? . 3_566 N(1) H(14) 1.985 ? . . N(1) H(14) 3.478 ? . 3_566 N(1) H(15) 1.991 ? . . N(1) H(16) 2.003 ? . . N(1) H(17) 1.986 ? . . C(1) H(1) 2.038(3) ? . . C(1) H(2) 3.264(3) ? . . C(1) H(2) 3.314(3) ? . 6_556 C(1) H(4) 3.270(4) ? . . C(1) H(5) 2.033(4) ? . . C(1) H(6) 3.326(3) ? . . C(1) H(7) 2.769(3) ? . . C(1) H(12) 3.262 ? . . C(1) H(14) 3.126 ? . . C(2) H(2) 2.017(3) ? . . C(2) H(2) 3.504(3) ? . 6_546 C(2) H(2) 3.081(3) ? . 6_556 C(2) H(3) 3.243(4) ? . . C(2) H(5) 3.253(4) ? . . C(2) H(7) 3.384(3) ? . . C(2) H(12) 3.555 ? . 1_545 C(3) H(1) 2.022(4) ? . . C(3) H(1) 3.059(3) ? . 6_556 C(3) H(2) 3.163(4) ? . 6_556 C(3) H(3) 2.030(4) ? . . C(3) H(4) 3.245(4) ? . . C(3) H(9) 3.140(4) ? . 7_546 C(3) H(12) 3.302 ? . 6_546 C(4) H(1) 3.244(4) ? . . C(4) H(1) 2.876(4) ? . 6_556 C(4) H(2) 2.025(4) ? . . C(4) H(2) 3.430(4) ? . 6_556 C(4) H(4) 2.029(4) ? . . C(4) H(5) 3.245(3) ? . . C(4) H(8) 3.326(4) ? . 7_546 C(4) H(9) 2.877(4) ? . 7_546 C(5) H(2) 3.244(4) ? . . C(5) H(3) 2.030(3) ? . . C(5) H(5) 2.025(3) ? . . C(5) H(5) 3.341(5) ? . 7_556 C(5) H(8) 3.031(4) ? . 7_546 C(5) H(9) 3.573(3) ? . 7_546 C(6) H(1) 3.252(4) ? . . C(6) H(2) 3.559(4) ? . 6_556 C(6) H(3) 3.244(3) ? . . C(6) H(4) 2.027(4) ? . . C(6) H(4) 3.336(4) ? . 7_556 C(6) H(7) 3.030(3) ? . . C(6) H(8) 3.582(4) ? . 1_565 C(6) H(8) 3.436(4) ? . 7_546 C(6) H(12) 3.524 ? . . C(6) H(14) 3.361 ? . . C(7) H(1) 2.657(2) ? . . C(7) H(5) 2.661(4) ? . . C(7) H(6) 1.941(2) ? . . C(7) H(7) 2.941(4) ? . . C(7) H(12) 3.406 ? . 1_545 C(7) H(12) 3.157 ? . . C(7) H(13) 3.230 ? . 1_545 C(7) H(14) 2.497 ? . . C(8) H(5) 2.949(4) ? . . C(8) H(6) 3.573(4) ? . 3_556 C(8) H(7) 2.691(3) ? . . C(8) H(11) 2.603(3) ? . . C(8) H(12) 3.530 ? . 1_545 C(8) H(13) 3.032 ? . 1_545 C(8) H(13) 3.418 ? . 3_566 C(8) H(14) 3.585 ? . 1_545 C(8) H(14) 2.927 ? . . C(8) H(15) 3.497 ? . 3_566 C(9) H(4) 3.206(4) ? . 7_556 C(9) H(5) 2.948(3) ? . . C(9) H(6) 2.070(4) ? . . C(9) H(7) 2.036(3) ? . . C(9) H(8) 3.268(4) ? . . C(9) H(10) 3.276(3) ? . . C(9) H(11) 2.033(3) ? . . C(9) H(14) 3.510 ? . 1_545 C(9) H(15) 3.467 ? . 3_556 C(10) H(4) 3.066(4) ? . 7_556 C(10) H(5) 3.557(3) ? . 1_545 C(10) H(5) 3.173(3) ? . . C(10) H(6) 3.264(4) ? . . C(10) H(8) 2.032(4) ? . . C(10) H(8) 3.330(3) ? . 7_546 C(10) H(9) 3.258(4) ? . . C(10) H(11) 3.253(3) ? . . C(10) H(12) 3.449 ? . 1_545 C(10) H(14) 3.180 ? . 1_545 C(11) H(4) 2.939(4) ? . 7_556 C(11) H(5) 3.336(3) ? . 1_545 C(11) H(7) 2.033(4) ? . . C(11) H(8) 3.313(3) ? . 7_546 C(11) H(9) 2.033(4) ? . . C(11) H(10) 3.257(3) ? . . C(12) H(3) 3.448(4) ? . 7_546 C(12) H(3) 3.573(4) ? . 7_556 C(12) H(4) 2.928(3) ? . 7_556 C(12) H(7) 3.260(4) ? . . C(12) H(8) 2.036(3) ? . . C(12) H(10) 2.032(3) ? . . C(12) H(11) 3.257(4) ? . . C(12) H(17) 3.162 ? . 4_554 C(13) H(3) 3.149(4) ? . 7_556 C(13) H(4) 3.064(3) ? . 7_556 C(13) H(8) 3.256(3) ? . . C(13) H(9) 2.037(4) ? . . C(13) H(11) 2.039(4) ? . . C(13) H(11) 3.557(3) ? . 2_555 C(13) H(17) 2.924 ? . 4_554 C(14) H(4) 3.204(4) ? . 7_556 C(14) H(6) 2.644(4) ? . . C(14) H(7) 3.257(3) ? . . C(14) H(9) 3.260(4) ? . . C(14) H(10) 2.039(4) ? . . C(14) H(10) 3.343(3) ? . 2_555 C(14) H(15) 3.552 ? . 3_556 C(14) H(16) 3.567 ? . 3_566 C(14) H(17) 3.429 ? . 3_556 C(15) H(1) 2.741(3) ? . . C(15) H(6) 2.503(3) ? . . C(15) H(6) 3.152(3) ? . 3_556 C(15) H(10) 3.321(4) ? . 4_555 C(15) H(12) 2.889 ? . . C(15) H(13) 3.380 ? . 1_545 C(15) H(13) 3.172 ? . . C(15) H(13) 3.461 ? . 3_566 C(15) H(14) 2.575 ? . . C(15) H(15) 2.850 ? . . C(15) H(16) 3.160 ? . . C(15) H(17) 2.505 ? . . C(16) H(2) 3.362(3) ? . 6_556 C(16) H(6) 3.577(3) ? . . C(16) H(6) 3.483(4) ? . 3_566 C(16) H(7) 3.221(5) ? . 1_565 C(16) H(15) 2.882 ? . . C(16) H(15) 3.243 ? . 3_566 C(16) H(16) 2.553 ? . . C(16) H(17) 3.231 ? . . C(17) H(3) 3.506(3) ? . 6_556 C(17) H(6) 3.520(3) ? . 3_566 C(17) H(9) 3.491(3) ? . 4_555 C(17) H(10) 3.328(3) ? . 4_555 C(17) H(11) 3.252(4) ? . 3_566 C(17) H(12) 2.918 ? . . C(17) H(13) 2.509 ? . . C(17) H(14) 3.223 ? . . C(17) H(14) 3.320 ? . 3_566 H(1) O(1) 2.775(3) ? . . H(1) C(1) 2.038(3) ? . . H(1) C(3) 2.022(4) ? . . H(1) C(3) 3.059(3) ? . 6_546 H(1) C(4) 3.244(4) ? . . H(1) C(4) 2.876(4) ? . 6_546 H(1) C(6) 3.252(4) ? . . H(1) C(7) 2.657(2) ? . . H(1) C(15) 2.741(3) ? . . H(1) H(2) 2.319(3) ? . . H(1) H(2) 3.094(3) ? . 6_546 H(1) H(2) 3.421(3) ? . 6_556 H(1) H(3) 2.782(4) ? . 6_546 H(1) H(9) 3.052(4) ? . 4_555 H(1) H(10) 3.507(5) ? . 4_555 H(1) H(12) 3.157 ? . 1_545 H(2) N(1) 3.571(3) ? . 6_546 H(2) C(1) 3.264(3) ? . . H(2) C(1) 3.314(3) ? . 6_546 H(2) C(2) 2.017(3) ? . . H(2) C(2) 3.081(3) ? . 6_546 H(2) C(2) 3.504(3) ? . 6_556 H(2) C(3) 3.163(4) ? . 6_546 H(2) C(4) 2.025(4) ? . . H(2) C(4) 3.430(4) ? . 6_546 H(2) C(5) 3.244(4) ? . . H(2) C(6) 3.559(4) ? . 6_546 H(2) C(16) 3.362(3) ? . 6_546 H(2) H(1) 2.319(3) ? . . H(2) H(1) 3.421(3) ? . 6_546 H(2) H(1) 3.094(3) ? . 6_556 H(2) H(2) 3.553(3) ? . 6_546 H(2) H(2) 3.553(3) ? . 6_556 H(2) H(3) 2.327(5) ? . . H(2) H(9) 3.202(5) ? . 7_546 H(2) H(12) 2.528 ? . 6_546 H(3) C(2) 3.243(4) ? . . H(3) C(3) 2.030(4) ? . . H(3) C(5) 2.030(3) ? . . H(3) C(6) 3.244(3) ? . . H(3) C(12) 3.448(4) ? . 7_546 H(3) C(12) 3.573(4) ? . 7_556 H(3) C(13) 3.149(4) ? . 7_556 H(3) C(17) 3.506(3) ? . 6_546 H(3) H(1) 2.782(4) ? . 6_556 H(3) H(2) 2.327(5) ? . . H(3) H(4) 2.330(3) ? . . H(3) H(8) 3.575(4) ? . 7_546 H(3) H(9) 2.757(3) ? . 7_546 H(3) H(10) 2.997(4) ? . 7_556 H(3) H(12) 3.183 ? . 6_546 H(3) H(16) 2.884 ? . 6_546 H(3) H(17) 3.552 ? . 6_546 H(4) C(1) 3.270(4) ? . . H(4) C(3) 3.245(4) ? . . H(4) C(4) 2.029(4) ? . . H(4) C(6) 2.027(4) ? . . H(4) C(6) 3.336(4) ? . 7_556 H(4) C(9) 3.206(4) ? . 7_556 H(4) C(10) 3.066(4) ? . 7_556 H(4) C(11) 2.939(4) ? . 7_556 H(4) C(12) 2.928(3) ? . 7_556 H(4) C(13) 3.064(3) ? . 7_556 H(4) C(14) 3.204(4) ? . 7_556 H(4) H(3) 2.330(3) ? . . H(4) H(4) 3.535(3) ? . 7_556 H(4) H(5) 2.327(3) ? . . H(4) H(5) 2.671(4) ? . 7_556 H(4) H(8) 3.509(3) ? . 1_565 H(4) H(8) 3.095(3) ? . 7_546 H(4) H(8) 3.412(3) ? . 7_556 H(4) H(9) 3.395(3) ? . 7_556 H(4) H(10) 3.583(3) ? . 7_556 H(5) C(1) 2.033(4) ? . . H(5) C(2) 3.253(4) ? . . H(5) C(4) 3.245(3) ? . . H(5) C(5) 2.025(3) ? . . H(5) C(5) 3.341(5) ? . 7_556 H(5) C(7) 2.661(4) ? . . H(5) C(8) 2.949(4) ? . . H(5) C(9) 2.948(3) ? . . H(5) C(10) 3.173(3) ? . . H(5) C(10) 3.557(3) ? . 1_565 H(5) C(11) 3.336(3) ? . 1_565 H(5) H(4) 2.327(3) ? . . H(5) H(4) 2.671(4) ? . 7_556 H(5) H(5) 3.549(5) ? . 7_556 H(5) H(7) 3.191(3) ? . . H(5) H(7) 3.232(3) ? . 1_565 H(5) H(8) 2.811(4) ? . 1_565 H(5) H(12) 3.562 ? . . H(5) H(14) 3.080 ? . . H(6) O(1) 3.061(3) ? . . H(6) O(1) 2.547(2) ? . 3_556 H(6) N(1) 3.225(3) ? . . H(6) C(1) 3.326(3) ? . . H(6) C(7) 1.941(2) ? . . H(6) C(8) 3.573(4) ? . 3_556 H(6) C(9) 2.070(4) ? . . H(6) C(10) 3.264(4) ? . . H(6) C(14) 2.644(4) ? . . H(6) C(15) 2.503(3) ? . . H(6) C(15) 3.152(3) ? . 3_556 H(6) C(16) 3.577(3) ? . . H(6) C(16) 3.483(4) ? . 3_566 H(6) C(17) 3.520(3) ? . 3_566 H(6) H(6) 2.946(4) ? . 3_556 H(6) H(7) 3.519(3) ? . . H(6) H(11) 2.479(4) ? . . H(6) H(13) 3.054 ? . 1_545 H(6) H(13) 2.560 ? . 3_566 H(6) H(14) 2.994 ? . . H(6) H(15) 3.132 ? . 3_566 H(6) H(16) 3.177 ? . 3_566 H(7) C(1) 2.769(3) ? . . H(7) C(2) 3.384(3) ? . . H(7) C(6) 3.030(3) ? . . H(7) C(7) 2.941(4) ? . . H(7) C(8) 2.691(3) ? . . H(7) C(9) 2.036(3) ? . . H(7) C(11) 2.033(4) ? . . H(7) C(12) 3.260(4) ? . . H(7) C(14) 3.257(3) ? . . H(7) C(16) 3.221(5) ? . 1_545 H(7) H(5) 3.232(3) ? . 1_545 H(7) H(5) 3.191(3) ? . . H(7) H(6) 3.519(3) ? . . H(7) H(8) 2.332(4) ? . . H(7) H(8) 2.954(4) ? . 7_546 H(7) H(12) 2.813 ? . 1_545 H(7) H(13) 3.448 ? . 1_545 H(7) H(14) 2.916 ? . 1_545 H(8) C(4) 3.326(4) ? . 7_546 H(8) C(5) 3.031(4) ? . 7_546 H(8) C(6) 3.582(4) ? . 1_545 H(8) C(6) 3.436(4) ? . 7_546 H(8) C(9) 3.268(4) ? . . H(8) C(10) 2.032(4) ? . . H(8) C(10) 3.330(3) ? . 7_546 H(8) C(11) 3.313(3) ? . 7_546 H(8) C(12) 2.036(3) ? . . H(8) C(13) 3.256(3) ? . . H(8) H(3) 3.575(4) ? . 7_546 H(8) H(4) 3.509(3) ? . 1_545 H(8) H(4) 3.095(3) ? . 7_546 H(8) H(4) 3.412(3) ? . 7_556 H(8) H(5) 2.811(4) ? . 1_545 H(8) H(7) 2.332(4) ? . . H(8) H(7) 2.954(4) ? . 7_546 H(8) H(8) 2.917(3) ? . 7_546 H(8) H(9) 2.331(3) ? . . H(9) O(1) 3.497(2) ? . 4_554 H(9) C(3) 3.140(4) ? . 7_546 H(9) C(4) 2.877(4) ? . 7_546 H(9) C(5) 3.573(3) ? . 7_546 H(9) C(10) 3.258(4) ? . . H(9) C(11) 2.033(4) ? . . H(9) C(13) 2.037(4) ? . . H(9) C(14) 3.260(4) ? . . H(9) C(17) 3.491(3) ? . 4_554 H(9) H(1) 3.052(4) ? . 4_554 H(9) H(2) 3.202(5) ? . 7_546 H(9) H(3) 2.757(3) ? . 7_546 H(9) H(4) 3.395(3) ? . 7_556 H(9) H(8) 2.331(3) ? . . H(9) H(10) 2.340(4) ? . . H(9) H(16) 3.544 ? . 4_554 H(9) H(17) 2.883 ? . 4_554 H(10) O(1) 2.425(3) ? . 4_554 H(10) C(9) 3.276(3) ? . . H(10) C(11) 3.257(3) ? . . H(10) C(12) 2.032(3) ? . . H(10) C(14) 2.039(4) ? . . H(10) C(14) 3.343(3) ? . 2_555 H(10) C(15) 3.321(4) ? . 4_554 H(10) C(17) 3.328(3) ? . 4_554 H(10) H(1) 3.507(5) ? . 4_554 H(10) H(3) 2.997(4) ? . 7_556 H(10) H(4) 3.583(3) ? . 7_556 H(10) H(9) 2.340(4) ? . . H(10) H(10) 3.367(4) ? . 2_555 H(10) H(11) 2.344(4) ? . . H(10) H(11) 2.789(3) ? . 2_555 H(10) H(16) 3.299 ? . 4_564 H(10) H(17) 2.425 ? . 4_554 H(11) O(1) 2.911(4) ? . 3_556 H(11) C(8) 2.603(3) ? . . H(11) C(9) 2.033(3) ? . . H(11) C(10) 3.253(3) ? . . H(11) C(12) 3.257(4) ? . . H(11) C(13) 2.039(4) ? . . H(11) C(13) 3.557(3) ? . 2_555 H(11) C(17) 3.252(4) ? . 3_566 H(11) H(6) 2.479(4) ? . . H(11) H(10) 2.344(4) ? . . H(11) H(10) 2.789(3) ? . 2_555 H(11) H(11) 3.339(3) ? . 2_555 H(11) H(15) 3.016 ? . 3_566 H(11) H(16) 2.646 ? . 3_566 H(11) H(17) 3.450 ? . 3_556 H(12) O(1) 3.331 ? . 1_565 H(12) N(1) 1.984 ? . . H(12) C(1) 3.262 ? . . H(12) C(2) 3.555 ? . 1_565 H(12) C(3) 3.302 ? . 6_556 H(12) C(6) 3.524 ? . . H(12) C(7) 3.157 ? . . H(12) C(7) 3.406 ? . 1_565 H(12) C(8) 3.530 ? . 1_565 H(12) C(10) 3.449 ? . 1_565 H(12) C(15) 2.889 ? . . H(12) C(17) 2.918 ? . . H(12) H(1) 3.157 ? . 1_565 H(12) H(2) 2.528 ? . 6_556 H(12) H(3) 3.183 ? . 6_556 H(12) H(5) 3.562 ? . . H(12) H(7) 2.813 ? . 1_565 H(12) H(13) 1.551 ? . . H(12) H(14) 1.551 ? . . H(12) H(15) 3.514 ? . . H(12) H(16) 2.779 ? . . H(12) H(17) 3.548 ? . . H(13) O(1) 2.780 ? . 1_565 H(13) N(1) 1.978 ? . . H(13) N(1) 3.328 ? . 3_566 H(13) C(7) 3.230 ? . 1_565 H(13) C(8) 3.032 ? . 1_565 H(13) C(8) 3.418 ? . 3_566 H(13) C(15) 3.172 ? . . H(13) C(15) 3.380 ? . 1_565 H(13) C(15) 3.461 ? . 3_566 H(13) C(17) 2.509 ? . . H(13) H(6) 3.054 ? . 1_565 H(13) H(6) 2.560 ? . 3_566 H(13) H(7) 3.448 ? . 1_565 H(13) H(12) 1.551 ? . . H(13) H(13) 3.542 ? . 3_566 H(13) H(14) 1.551 ? . . H(13) H(14) 3.345 ? . 3_566 H(13) H(15) 2.701 ? . . H(13) H(15) 3.184 ? . 3_566 H(13) H(16) 2.391 ? . . H(13) H(17) 3.403 ? . . H(14) N(1) 1.985 ? . . H(14) N(1) 3.478 ? . 3_566 H(14) C(1) 3.126 ? . . H(14) C(6) 3.361 ? . . H(14) C(7) 2.497 ? . . H(14) C(8) 2.927 ? . . H(14) C(8) 3.585 ? . 1_565 H(14) C(9) 3.510 ? . 1_565 H(14) C(10) 3.180 ? . 1_565 H(14) C(15) 2.575 ? . . H(14) C(17) 3.223 ? . . H(14) C(17) 3.320 ? . 3_566 H(14) H(5) 3.080 ? . . H(14) H(6) 2.994 ? . . H(14) H(7) 2.916 ? . 1_565 H(14) H(12) 1.551 ? . . H(14) H(13) 1.551 ? . . H(14) H(13) 3.345 ? . 3_566 H(14) H(15) 3.490 ? . . H(14) H(15) 2.509 ? . 3_566 H(14) H(16) 3.439 ? . . H(15) O(1) 3.072 ? . . H(15) N(1) 1.991 ? . . H(15) C(8) 3.497 ? . 3_566 H(15) C(9) 3.467 ? . 3_556 H(15) C(14) 3.552 ? . 3_556 H(15) C(15) 2.850 ? . . H(15) C(16) 2.882 ? . . H(15) C(16) 3.243 ? . 3_566 H(15) H(6) 3.132 ? . 3_566 H(15) H(11) 3.016 ? . 3_566 H(15) H(12) 3.514 ? . . H(15) H(13) 2.701 ? . . H(15) H(13) 3.184 ? . 3_566 H(15) H(14) 3.490 ? . . H(15) H(14) 2.509 ? . 3_566 H(15) H(16) 1.551 ? . . H(15) H(17) 1.551 ? . . H(16) O(1) 3.589 ? . . H(16) O(1) 3.072 ? . 1_565 H(16) N(1) 2.003 ? . . H(16) C(14) 3.567 ? . 3_566 H(16) C(15) 3.160 ? . . H(16) C(16) 2.553 ? . . H(16) H(3) 2.884 ? . 6_556 H(16) H(6) 3.177 ? . 3_566 H(16) H(9) 3.544 ? . 4_555 H(16) H(10) 3.299 ? . 4_565 H(16) H(11) 2.646 ? . 3_566 H(16) H(12) 2.779 ? . . H(16) H(13) 2.391 ? . . H(16) H(14) 3.439 ? . . H(16) H(15) 1.551 ? . . H(16) H(17) 1.551 ? . . H(17) O(1) 2.410 ? . . H(17) N(1) 1.986 ? . . H(17) C(12) 3.162 ? . 4_555 H(17) C(13) 2.924 ? . 4_555 H(17) C(14) 3.429 ? . 3_556 H(17) C(15) 2.505 ? . . H(17) C(16) 3.231 ? . . H(17) H(3) 3.552 ? . 6_556 H(17) H(9) 2.883 ? . 4_555 H(17) H(10) 2.425 ? . 4_555 H(17) H(11) 3.450 ? . 3_556 H(17) H(12) 3.548 ? . . H(17) H(13) 3.403 ? . . H(17) H(15) 1.551 ? . . H(17) H(16) 1.551 ? . . #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================