# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 207/391 data_General #================================================================== _audit_creation_date '1999-10-19' _audit_creation_method 'by teXsan for Windows v1.0' _audit_update_record ; ? ; #================================================================== # SUBMISSION DETAILS _publ_requested_journal ' J. Chem. Soc., Perkin Trans. 1' _publ_contact_author_name ' Chitoshi Kitamura ' _publ_contact_author_address ; Department of Applied Chemistry, Himeji Institute of Technology, Shosha 2167, Himeji, Hyogo 671-2201, Japan ; _publ_requested_coeditor_name 'Naoyuki Maeda, Noboru Kamada, Mikio Ouchi, Akio Yoneda' _publ_contact_author_phone ' 81-792-67-4888 ' _publ_contact_author_fax ' 81-792-67-4888 ' _publ_contact_author_email ' kitamura@chem.eng.himeji-tech.ac.jp ' #================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Synthesis of 2-(Substituted methyl)-8-quinolinols and Their Complexation with Sn(II) ; loop_ _publ_author_name _publ_author_address 'kitamura, Chitoshi' ; Department of Applied Chemistry, Himeji Institute of Technology, Shosha 2167, Himeji, Hyogo 671-2201, Japan ; 'Maeda, Naoyuki' ; Department of Applied Chemistry, Himeji Institute of Technology, Shosha 2167, Himeji, Hyogo 671-2201, Japan ; 'Kamada, Noboru' ; Department of Applied Chemistry, Himeji Institute of Technology, Shosha 2167, Himeji, Hyogo 671-2201, Japan ; 'Mikio, Ouchi' ; Department of Applied Chemistry, Himeji Institute of Technology, Shosha 2167, Himeji, Hyogo 671-2201, Japan ; 'Yoneda, Akio' ; Department of Applied Chemistry, Himeji Institute of Technology, Shosha 2167, Himeji, Hyogo 671-2201, Japan ; #======================================================================= # TEXT _publ_section_abstract ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_comment ; ? ; _publ_section_references ; Molecular Structure Corporation. (1997-1998). teXsan for Windows version 1.03. Single Crystal Structure Analysis Software. Version 1.04. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Altomare, A., Burla, M. C., Camalli, M., Cascarano, M., Giacovazzo, C., Guagliardi, A., Polidori, G. (1994). J. Appl. Cryst., 27, 435. ; _publ_section_acknowledgements ; ? ; _publ_section_table_legends ; ? ; _publ_section_figure_captions ; ? ; #======================================================================= data__BBQSn #======================================================================= _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 11.836(1) _cell_length_b 19.401(2) _cell_length_c 10.580(1) _cell_angle_alpha 90 _cell_angle_beta 110.81(1) _cell_angle_gamma 90 _cell_volume 2271.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 288.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _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, +z' ' -x, +y,1/2-z' ' -x, +y,1/2-z' ' -x, -y, -z' ' -x, -y, -z' ' +x, -y,1/2+z' ' +x, -y,1/2+z' '1/2+x,1/2+y, +z' '1/2+x,1/2+y, +z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y, -z' '1/2-x,1/2-y, -z' '1/2+x,1/2-y,1/2+z' '1/2+x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'needle' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.518 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 519.21 _chemical_formula_analytical ? _chemical_formula_sum 'C26 H28 N2 O2 Sn ' _chemical_formula_moiety 'C26 H28 N2 O2 Sn ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1056.00 _exptl_absorpt_coefficient_mu 1.150 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #======================================================================= # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 288.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'RAXIS IV' _diffrn_measurement_method ? _diffrn_reflns_number 2135 _reflns_number_total 2135 _reflns_number_gt 1997 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.00000 _diffrn_reflns_av_sigmaI/netI 0.064 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 25.66 _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 0 104 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 112 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 8 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 8 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Sn 0 4 -0.873 1.424 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #======================================================================= # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Sn(1) 1.0000 0.07741(2) 0.2500 0.0105(1) 0.500 S Uani d ? O(1) 1.0662(2) 0.1502(1) 0.1451(2) 0.0138(6) 1.000 . Uani d ? N(1) 1.1881(2) 0.1221(1) 0.4100(2) 0.0087(7) 1.000 . Uani d ? C(1) 1.2449(3) 0.1085(2) 0.5415(3) 0.0118(8) 1.000 . Uani d ? C(2) 1.3503(3) 0.1458(2) 0.6186(3) 0.0112(8) 1.000 . Uani d ? C(3) 1.3964(3) 0.1961(2) 0.5611(3) 0.0128(8) 1.000 . Uani d ? C(4) 1.3390(3) 0.2107(2) 0.4211(3) 0.0122(8) 1.000 . Uani d ? C(5) 1.3800(3) 0.2627(2) 0.3524(3) 0.0119(8) 1.000 . Uani d ? C(6) 1.3148(3) 0.2739(2) 0.2153(3) 0.0131(9) 1.000 . Uani d ? C(7) 1.2103(3) 0.2362(2) 0.1460(3) 0.0126(8) 1.000 . Uani d ? C(8) 1.1668(3) 0.1854(2) 0.2093(3) 0.0106(8) 1.000 . Uani d ? C(9) 1.2330(3) 0.1726(2) 0.3500(3) 0.0111(8) 1.000 . Uani d ? C(10) 1.1991(3) 0.0516(2) 0.6072(3) 0.0140(9) 1.000 . Uani d ? C(11) 1.2871(3) -0.0098(2) 0.6435(4) 0.0170(9) 1.000 . Uani d ? C(12) 1.2961(4) -0.0458(2) 0.5199(4) 0.024(1) 1.000 . Uani d ? C(13) 1.3990(4) -0.0999(2) 0.5562(4) 0.026(1) 1.000 . Uani d ? H(1) 1.3891 0.1349 0.7120 0.014 1.000 . Uiso c ? H(2) 1.4664 0.2216 0.6144 0.017 1.000 . Uiso c ? H(3) 1.4510 0.2890 0.3993 0.015 1.000 . Uiso c ? H(4) 1.3424 0.3083 0.1680 0.017 1.000 . Uiso c ? H(5) 1.1673 0.2463 0.0521 0.016 1.000 . Uiso c ? H(6) 1.1891 0.0693 0.6866 0.018 1.000 . Uiso c ? H(7) 1.1225 0.0367 0.5458 0.018 1.000 . Uiso c ? H(8) 1.3656 0.0066 0.6986 0.022 1.000 . Uiso c ? H(9) 1.2607 -0.0422 0.6951 0.022 1.000 . Uiso c ? H(10) 1.2216 -0.0682 0.4721 0.031 1.000 . Uiso c ? H(11) 1.3109 -0.0120 0.4614 0.031 1.000 . Uiso c ? H(12) 1.4213 -0.1128 0.6478 0.032 1.000 . Uiso c ? H(13) 1.3725 -0.1399 0.5002 0.032 1.000 . Uiso c ? H(14) 1.4677 -0.0812 0.5406 0.032 1.000 . Uiso c ? 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 Sn(1) 0.0065(2) 0.0136(2) 0.0111(2) 0.0000 0.0029(1) 0.0000 O(1) 0.008(1) 0.020(1) 0.013(1) -0.003(1) 0.002(1) 0.000(1) N(1) 0.005(1) 0.014(1) 0.006(1) -0.000(1) 0.001(1) -0.002(1) C(1) 0.007(2) 0.016(2) 0.016(2) 0.004(1) 0.008(1) 0.003(1) C(2) 0.007(2) 0.019(2) 0.006(1) 0.002(1) 0.001(1) 0.000(1) C(3) 0.008(2) 0.015(2) 0.015(2) 0.003(1) 0.003(1) -0.002(1) C(4) 0.007(2) 0.015(2) 0.015(2) 0.003(1) 0.005(1) -0.003(1) C(5) 0.008(2) 0.017(2) 0.012(2) -0.001(1) 0.005(1) -0.000(1) C(6) 0.010(2) 0.019(2) 0.013(2) 0.003(1) 0.009(1) 0.005(1) C(7) 0.010(2) 0.019(2) 0.010(2) 0.004(1) 0.006(1) 0.003(1) C(8) 0.005(2) 0.015(2) 0.011(2) 0.000(1) 0.002(1) -0.004(1) C(9) 0.008(2) 0.012(2) 0.016(2) 0.001(1) 0.008(1) -0.001(1) C(10) 0.009(2) 0.021(2) 0.013(2) -0.002(2) 0.004(1) -0.001(1) C(11) 0.015(2) 0.016(2) 0.022(2) -0.003(2) 0.009(1) 0.002(2) C(12) 0.023(2) 0.022(2) 0.027(2) 0.003(2) 0.008(2) -0.003(2) C(13) 0.021(2) 0.022(2) 0.038(2) 0.002(2) 0.015(2) -0.001(2) #================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1997 _refine_ls_number_parameters 141 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0498 _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_all 0.0670 _refine_ls_wR_factor_ref 0.0670 _refine_ls_goodness_of_fit_all 2.781 _refine_ls_goodness_of_fit_ref 2.780 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0006 _refine_diff_density_min -1.68 _refine_diff_density_max 0.69 #================================================================== # MOLECULAR GEOMETRY _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 Sn(1) O(1) 2.111(4) . . ? Sn(1) O(1) 2.111(4) . . ? Sn(1) N(1) 2.428(4) . . ? Sn(1) N(1) 2.428(4) . . ? O(1) C(8) 1.331(7) . . ? N(1) C(1) 1.339(7) . . ? N(1) C(9) 1.373(7) . . ? C(1) C(2) 1.423(8) . . ? C(1) C(10) 1.505(8) . . ? C(2) C(3) 1.362(8) . . ? C(2) H(1) 0.95 . . no C(3) C(4) 1.421(7) . . ? C(3) H(2) 0.96 . . no C(4) C(5) 1.425(8) . . ? C(4) C(9) 1.420(8) . . ? C(5) C(6) 1.397(7) . . ? C(5) H(3) 0.96 . . no C(6) C(7) 1.398(8) . . ? C(6) H(4) 0.96 . . no C(7) C(8) 1.389(8) . . ? C(7) H(5) 0.96 . . no C(8) C(9) 1.437(7) . . ? C(10) C(11) 1.539(8) . . ? C(10) H(6) 0.95 . . no C(10) H(7) 0.95 . . no C(11) C(12) 1.519(9) . . ? C(11) H(8) 0.96 . . no C(11) H(9) 0.95 . . no C(12) C(13) 1.549(9) . . ? C(12) H(10) 0.95 . . no C(12) H(11) 0.96 . . no C(13) H(12) 0.94 . . no C(13) H(13) 0.96 . . no C(13) H(14) 0.96 . . no #------------------------------------------------------------------ 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 O(1) Sn(1) O(1) 96.0(2) . . . ? O(1) Sn(1) N(1) 73.0(1) . . . ? O(1) Sn(1) N(1) 79.3(1) . . . ? O(1) Sn(1) N(1) 79.3(1) 2_755 2_755 2_755 ? O(1) Sn(1) N(1) 73.0(1) 2_755 2_755 2_755 ? N(1) Sn(1) N(1) 138.2(2) . . . ? Sn(1) O(1) C(8) 120.5(3) . . . ? Sn(1) N(1) C(1) 130.7(4) . . . ? Sn(1) N(1) C(9) 110.0(3) . . . ? C(1) N(1) C(9) 119.1(5) . . . ? N(1) C(1) C(2) 120.7(5) . . . ? N(1) C(1) C(10) 119.6(5) . . . ? C(2) C(1) C(10) 119.7(5) . . . ? C(1) C(2) C(3) 121.1(5) . . . ? C(1) C(2) H(1) 118.8 . . . no C(3) C(2) H(1) 120.0 . . . no C(2) C(3) C(4) 119.3(5) . . . ? C(2) C(3) H(2) 120.4 . . . no C(4) C(3) H(2) 120.3 . . . no C(3) C(4) C(5) 123.3(5) . . . ? C(3) C(4) C(9) 117.0(5) . . . ? C(5) C(4) C(9) 119.7(5) . . . ? C(4) C(5) C(6) 118.5(5) . . . ? C(4) C(5) H(3) 120.5 . . . no C(6) C(5) H(3) 120.9 . . . no C(5) C(6) C(7) 121.5(5) . . . ? C(5) C(6) H(4) 119.0 . . . no C(7) C(6) H(4) 119.5 . . . no C(6) C(7) C(8) 121.9(5) . . . ? C(6) C(7) H(5) 118.7 . . . no C(8) C(7) H(5) 119.4 . . . no O(1) C(8) C(7) 122.4(5) . . . ? O(1) C(8) C(9) 119.9(5) . . . ? C(7) C(8) C(9) 117.6(5) . . . ? N(1) C(9) C(4) 122.8(5) . . . ? N(1) C(9) C(8) 116.4(5) . . . ? C(4) C(9) C(8) 120.8(5) . . . ? C(1) C(10) C(11) 111.1(5) . . . ? C(1) C(10) H(6) 108.7 . . . no C(1) C(10) H(7) 108.6 . . . no C(11) C(10) H(6) 110.1 . . . no C(11) C(10) H(7) 109.3 . . . no H(6) C(10) H(7) 108.9 . . . no C(10) C(11) C(12) 112.9(5) . . . ? C(10) C(11) H(8) 108.5 . . . no C(10) C(11) H(9) 108.8 . . . no C(12) C(11) H(8) 109.1 . . . no C(12) C(11) H(9) 109.1 . . . no H(8) C(11) H(9) 108.4 . . . no C(11) C(12) C(13) 112.8(5) . . . ? C(11) C(12) H(10) 109.5 . . . no C(11) C(12) H(11) 109.0 . . . no C(13) C(12) H(10) 108.7 . . . no C(13) C(12) H(11) 108.3 . . . no H(10) C(12) H(11) 108.5 . . . no C(12) C(13) H(12) 110.1 . . . no C(12) C(13) H(13) 109.9 . . . no C(12) C(13) H(14) 110.0 . . . no H(12) C(13) H(13) 109.3 . . . no H(12) C(13) H(14) 109.4 . . . no H(13) C(13) H(14) 108.1 . . . 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 O(1) C(3) 3.528(7) . 8_454 no O(1) C(5) 3.529(7) . 8_454 no C(1) C(5) 3.297(8) . 7_756 no C(2) C(5) 3.357(8) . 7_756 no C(2) C(6) 3.431(8) . 7_756 no C(2) C(4) 3.503(8) . 7_756 no C(3) C(9) 3.278(8) . 7_756 no C(3) C(4) 3.382(8) . 7_756 no C(4) C(4) 3.47(1) . 7_756 no C(7) C(7) 3.57(1) . 7_755 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Sn(1) O(1) C(8) C(7) . . . . -176.7(4) no Sn(1) O(1) C(8) C(9) . . . . 1.8(7) no Sn(1) O(1) C(8) C(7) . . . . -176.7(4) no Sn(1) O(1) C(8) C(9) . . . . 1.8(7) no Sn(1) N(1) C(1) C(2) . . . . -174.4(4) no Sn(1) N(1) C(1) C(10) . . . . 7.6(8) no Sn(1) N(1) C(9) C(4) . . . . 176.6(4) no Sn(1) N(1) C(9) C(8) . . . . -3.4(6) no Sn(1) N(1) C(1) C(2) . . . . -174.4(4) no Sn(1) N(1) C(1) C(10) . . . . 7.6(8) no Sn(1) N(1) C(9) C(4) . . . . 176.6(4) no Sn(1) N(1) C(9) C(8) . . . . -3.4(6) no O(1) Sn(1) O(1) C(8) . . . . 74.2(4) no O(1) Sn(1) N(1) C(1) . . . . 178.0(5) no O(1) Sn(1) N(1) C(9) . . . . 3.2(3) no O(1) Sn(1) N(1) C(1) . . . . 78.3(5) no O(1) Sn(1) N(1) C(9) . . . . -96.6(4) no O(1) C(8) C(7) C(6) . . . . 178.6(5) no O(1) C(8) C(9) N(1) . . . . 1.5(8) no O(1) C(8) C(9) C(4) . . . . -178.5(5) no N(1) Sn(1) O(1) C(8) . . . . -2.6(4) no N(1) Sn(1) O(1) C(8) . . . . 145.7(4) no N(1) Sn(1) N(1) C(1) . . . . 127.3(5) no N(1) Sn(1) N(1) C(9) . . . . -47.6(3) no N(1) C(1) C(2) C(3) . . . . -0.1(9) no N(1) C(1) C(10) C(11) . . . . 110.1(6) no N(1) C(9) C(4) C(3) . . . . -2.0(8) no N(1) C(9) C(4) C(5) . . . . -179.7(5) no N(1) C(9) C(8) C(7) . . . . -179.9(5) no C(1) N(1) C(9) C(4) . . . . 1.0(8) no C(1) N(1) C(9) C(8) . . . . -178.9(5) no C(1) C(2) C(3) C(4) . . . . -1.0(8) no C(1) C(10) C(11) C(12) . . . . -66.1(6) no C(2) C(1) N(1) C(9) . . . . 0.1(8) no C(2) C(1) C(10) C(11) . . . . -67.9(7) no C(2) C(3) C(4) C(5) . . . . 179.5(5) no C(2) C(3) C(4) C(9) . . . . 1.9(8) no C(3) C(2) C(1) C(10) . . . . 177.8(5) no C(3) C(4) C(5) C(6) . . . . -178.4(6) no C(3) C(4) C(9) C(8) . . . . 177.9(5) no C(4) C(5) C(6) C(7) . . . . 1.0(9) no C(4) C(9) C(8) C(7) . . . . 0.1(8) no C(5) C(4) C(9) C(8) . . . . 0.3(8) no C(5) C(6) C(7) C(8) . . . . -0.6(9) no C(6) C(5) C(4) C(9) . . . . -0.9(8) no C(6) C(7) C(8) C(9) . . . . 0.0(8) no C(9) N(1) C(1) C(10) . . . . -177.9(5) no C(10) C(11) C(12) C(13) . . . . 170.9(5) no #------------------------------------------------------------------ #================================================================== # 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 #==================================================================