Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2002 _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name _publ_author_address ' John Evans ' ; Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK ; ; Lynn O'Neill ; ; Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK ; ' Vijaya L. Kambhampati ' ; Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK ; ' Graham Rayner ' ; Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK ; ' Sandra Turin ' ; Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK ; ' Anthony Genge ' ; Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK ; ' Andrew J. Dent ' ; CLRC Daresbury Laboratory, Warrington, WA4 4AD, UK ; ' Thomas Neisius ' ; ESRF, PO Box 220, Grenoble cedex, F-38043, France ; # SUBMISSION DETAILS _publ_requested_journal ' Dalton Transactions ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' Professor John Evans' _publ_contact_author_address ; Department of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' +44 (0)23 80593307 ' _publ_contact_author_fax ' +44 (0)23 80593781 ' _publ_contact_author_email ' je@soton.ac.uk ' #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Structural Characterisation of Solution Species Implicated in the Palladium-Catalyzed Heck Reaction by Pd K-edge X-Ray Absorption Spectroscopy, Part 1 ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1997-1999). teXsan for Windows. Single Crystal Structure Analysis Software. Version 1.06. MSC, 9009 New Trails Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and Smykalla, C. (1992). The DIRDIF program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. ; data__vk1b _database_code_CSD 168848 #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.06 (MSC, 1997-1999)' _computing_structure_solution ; DIRDIF92 PATTY (Beurskens, 1992) ; _computing_structure_refinement 'teXsan for Windows version 1.06 (MSC, 1997-1999)' _computing_publication_material 'teXsan for Windows version 1.06 (MSC, 1997-1999)' #------------------------------------------------------------------------------ _cell_length_a 11.779(8) _cell_length_b 11.787(7) _cell_length_c 8.690(5) _cell_angle_alpha 110.98(5) _cell_angle_beta 100.57(6) _cell_angle_gamma 61.67(4) _cell_volume 991(1) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _cell_measurement_reflns_used 15 _cell_measurement_theta_min 9.9 _cell_measurement_theta_max 11.4 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'plate' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.256 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 673.47 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H28 I3 N Pd ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 624.00 _exptl_absorpt_coefficient_mu 5.596 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.791 _exptl_special_details ; The scan width was (1.47+0.35tan\q)\% with an \w scan speed of 0\% per minute (up to 5 scans to achieve I/\s(I) > 15). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.41 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -3 4 1 -5 0 0 -3 4 _diffrn_reflns_number 3668 _reflns_number_total 3479 _reflns_number_gt 2320 _reflns_threshold_expression I>2.50\s(I) _diffrn_reflns_av_R_equivalents 0.02846 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.07459 _diffrn_orient_matrix_UB_12 -0.09199 _diffrn_orient_matrix_UB_13 -0.01581 _diffrn_orient_matrix_UB_21 0.05503 _diffrn_orient_matrix_UB_22 0.04241 _diffrn_orient_matrix_UB_23 0.07268 _diffrn_orient_matrix_UB_31 -0.02670 _diffrn_orient_matrix_UB_32 -0.00628 _diffrn_orient_matrix_UB_33 0.09830 #------------------------------------------------------------------------------ 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 24 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 56 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; I 0 6 -0.726 1.812 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Pd 0 2 -1.177 1.007 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 2 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # 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 I(1) 0.81498(5) 0.69883(5) 0.70339(6) 0.0372(1) 1.000 . Uani d ? I(2) 0.55426(5) 0.60832(5) 0.72332(7) 0.0469(2) 1.000 . Uani d ? I(3) 0.62374(4) 1.04241(5) 0.99484(6) 0.0324(1) 1.000 . Uani d ? Pd(1) 0.59461(5) 0.82167(5) 0.85151(6) 0.0265(1) 1.000 . Uani d ? N(1) 0.2775(6) 0.3930(6) 0.7410(8) 0.038(2) 1.000 . Uani d ? C(1) 0.2070(7) 0.5441(8) 0.832(1) 0.046(2) 1.000 . Uani d ? C(2) 0.1863(8) 0.6350(8) 0.736(1) 0.046(3) 1.000 . Uani d ? C(3) 0.1278(8) 0.7821(8) 0.843(1) 0.049(3) 1.000 . Uani d ? C(4) 0.088(1) 0.8824(9) 0.753(1) 0.071(3) 1.000 . Uani d ? C(5) 0.2365(8) 0.3133(8) 0.800(1) 0.047(3) 1.000 . Uani d ? C(6) 0.1050(7) 0.3246(8) 0.737(1) 0.042(2) 1.000 . Uani d ? C(7) 0.0561(8) 0.2581(9) 0.814(1) 0.050(3) 1.000 . Uani d ? C(8) -0.0715(8) 0.2621(9) 0.739(1) 0.052(3) 1.000 . Uani d ? C(9) 0.4207(8) 0.3455(8) 0.750(1) 0.047(3) 1.000 . Uani d ? C(10) 0.4987(8) 0.2103(8) 0.634(1) 0.044(2) 1.000 . Uani d ? C(11) 0.6384(8) 0.1811(9) 0.636(1) 0.047(3) 1.000 . Uani d ? C(12) 0.7217(9) 0.0428(9) 0.522(1) 0.062(3) 1.000 . Uani d ? H(1) 0.2568 0.5635 0.9275 0.055 1.000 . Uiso c ? H(2) 0.1254 0.5625 0.8626 0.055 1.000 . Uiso c ? H(3) 0.2668 0.6123 0.6964 0.055 1.000 . Uiso c ? H(4) 0.1297 0.6228 0.6456 0.055 1.000 . Uiso c ? H(5) 0.1899 0.7950 0.9246 0.059 1.000 . Uiso c ? H(6) 0.0539 0.7998 0.8934 0.059 1.000 . Uiso c ? H(7) 0.1607 0.8661 0.7002 0.085 1.000 . Uiso c ? H(8) 0.0537 0.9715 0.8280 0.085 1.000 . Uiso c ? H(9) 0.0241 0.8727 0.6714 0.085 1.000 . Uiso c ? H(10) 0.2358 0.3464 0.9170 0.057 1.000 . Uiso c ? H(11) 0.2978 0.2205 0.7648 0.057 1.000 . Uiso c ? H(12) 0.0461 0.4180 0.7614 0.050 1.000 . Uiso c ? H(13) 0.1090 0.2821 0.6213 0.050 1.000 . Uiso c ? H(14) 0.0460 0.3043 0.9292 0.060 1.000 . Uiso c ? H(15) 0.1180 0.1658 0.7970 0.060 1.000 . Uiso c ? H(16) -0.1339 0.3537 0.7556 0.063 1.000 . Uiso c ? H(17) -0.0993 0.2208 0.7910 0.063 1.000 . Uiso c ? H(18) -0.0620 0.2142 0.6248 0.063 1.000 . Uiso c ? H(19) 0.4368 0.4105 0.7297 0.056 1.000 . Uiso c ? H(20) 0.4476 0.3429 0.8589 0.056 1.000 . Uiso c ? H(21) 0.4643 0.2074 0.5256 0.053 1.000 . Uiso c ? H(22) 0.4940 0.1428 0.6643 0.053 1.000 . Uiso c ? H(23) 0.6425 0.2481 0.6043 0.056 1.000 . Uiso c ? H(24) 0.6716 0.1861 0.7455 0.056 1.000 . Uiso c ? H(25) 0.8083 0.0302 0.5298 0.074 1.000 . Uiso c ? H(26) 0.7188 -0.0255 0.5525 0.074 1.000 . Uiso c ? H(27) 0.6908 0.0367 0.4118 0.074 1.000 . Uiso c ? H(28) 0.2523 0.3803 0.6267 0.047 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 I(1) 0.0291(3) 0.0428(3) 0.0333(3) -0.0123(2) 0.0022(2) 0.0094(2) I(2) 0.0492(3) 0.0333(3) 0.0562(4) -0.0252(3) 0.0047(3) 0.0005(2) I(3) 0.0306(3) 0.0308(3) 0.0384(3) -0.0175(2) 0.0026(2) 0.0072(2) Pd(1) 0.0269(3) 0.0267(3) 0.0260(3) -0.0131(2) -0.0021(2) 0.0077(2) N(1) 0.029(3) 0.034(3) 0.046(4) -0.012(3) 0.006(3) 0.007(3) C(1) 0.037(5) 0.037(5) 0.057(5) -0.018(4) 0.009(4) 0.003(4) C(2) 0.038(5) 0.052(5) 0.058(5) -0.026(4) -0.006(4) 0.024(4) C(3) 0.034(4) 0.035(4) 0.082(7) -0.018(4) -0.006(4) 0.022(5) C(4) 0.085(8) 0.040(5) 0.076(7) -0.023(5) -0.024(6) 0.023(5) C(5) 0.048(5) 0.051(5) 0.050(5) -0.024(4) -0.007(4) 0.026(4) C(6) 0.034(4) 0.040(5) 0.045(5) -0.012(4) 0.001(4) 0.013(4) C(7) 0.045(5) 0.070(6) 0.044(5) -0.033(5) 0.004(4) 0.015(4) C(8) 0.047(5) 0.055(5) 0.051(5) -0.023(5) 0.008(4) 0.009(4) C(9) 0.039(5) 0.048(5) 0.046(5) -0.013(4) -0.007(4) 0.019(4) C(10) 0.041(5) 0.044(5) 0.046(5) -0.014(4) 0.003(4) 0.019(4) C(11) 0.038(5) 0.050(5) 0.056(6) -0.015(4) -0.001(4) 0.027(4) C(12) 0.042(5) 0.057(6) 0.079(7) -0.011(5) 0.009(5) 0.024(5) #============================================================================== # 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) + 0.00012|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 2320 _refine_ls_number_parameters 154 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0303 _refine_ls_R_factor_gt 0.0300 _refine_ls_wR_factor_all 0.0380 _refine_ls_wR_factor_ref 0.0380 _refine_ls_goodness_of_fit_all 1.257 _refine_ls_goodness_of_fit_ref 1.260 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.69 _refine_diff_density_max 1.16 #============================================================================== # 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 I(1) Pd(1) 2.611(2) . . ? I(2) Pd(1) 2.593(2) . . ? I(3) Pd(1) 2.609(2) . . ? I(3) Pd(1) 2.604(2) . 2_677 ? N(1) C(1) 1.52(1) . . ? N(1) C(5) 1.50(1) . . ? N(1) C(9) 1.50(1) . . ? N(1) H(28) 0.96 . . no C(1) C(2) 1.49(1) . . ? C(1) H(1) 0.95 . . no C(1) H(2) 0.95 . . no C(2) C(3) 1.51(1) . . ? C(2) H(3) 0.95 . . no C(2) H(4) 0.95 . . no C(3) C(4) 1.49(1) . . ? C(3) H(5) 0.95 . . no C(3) H(6) 0.95 . . no C(4) H(7) 0.95 . . no C(4) H(8) 0.95 . . no C(4) H(9) 0.95 . . no C(5) C(6) 1.50(1) . . ? C(5) H(10) 0.95 . . no C(5) H(11) 0.95 . . no C(6) C(7) 1.53(1) . . ? C(6) H(12) 0.95 . . no C(6) H(13) 0.95 . . no C(7) C(8) 1.51(1) . . ? C(7) H(14) 0.95 . . no C(7) H(15) 0.95 . . no C(8) H(16) 0.95 . . no C(8) H(17) 0.95 . . no C(8) H(18) 0.95 . . no C(9) C(10) 1.48(1) . . ? C(9) H(19) 0.95 . . no C(9) H(20) 0.95 . . no C(10) C(11) 1.51(1) . . ? C(10) H(21) 0.95 . . no C(10) H(22) 0.95 . . no C(11) C(12) 1.51(1) . . ? C(11) H(23) 0.95 . . no C(11) H(24) 0.95 . . no C(12) H(25) 0.95 . . no C(12) H(26) 0.95 . . no C(12) H(27) 0.95 . . 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 Pd(1) I(3) Pd(1) 94.89(7) 2_677 . . ? I(1) Pd(1) I(2) 92.10(7) . . . ? I(1) Pd(1) I(3) 91.50(7) . . . ? I(1) Pd(1) I(3) 176.57(3) . . 2_677 ? I(2) Pd(1) I(3) 176.23(3) . . . ? I(2) Pd(1) I(3) 91.30(7) . . 2_677 ? I(3) Pd(1) I(3) 85.11(7) 2_677 . . ? C(1) N(1) C(5) 111.0(7) . . . ? C(1) N(1) C(9) 110.9(7) . . . ? C(1) N(1) H(28) 107.0 . . . no C(5) N(1) C(9) 113.5(7) . . . ? C(5) N(1) H(28) 107.2 . . . no C(9) N(1) H(28) 106.8 . . . no N(1) C(1) C(2) 115.1(8) . . . ? N(1) C(1) H(1) 107.3 . . . no N(1) C(1) H(2) 108.0 . . . no C(2) C(1) H(1) 108.2 . . . no C(2) C(1) H(2) 108.3 . . . no H(1) C(1) H(2) 109.8 . . . no C(1) C(2) C(3) 110.9(8) . . . ? C(1) C(2) H(3) 109.2 . . . no C(1) C(2) H(4) 109.1 . . . no C(3) C(2) H(3) 109.2 . . . no C(3) C(2) H(4) 109.1 . . . no H(3) C(2) H(4) 109.5 . . . no C(2) C(3) C(4) 114.9(9) . . . ? C(2) C(3) H(5) 108.0 . . . no C(2) C(3) H(6) 108.2 . . . no C(4) C(3) H(5) 108.0 . . . no C(4) C(3) H(6) 108.1 . . . no H(5) C(3) H(6) 109.7 . . . no C(3) C(4) H(7) 109.4 . . . no C(3) C(4) H(8) 109.6 . . . no C(3) C(4) H(9) 109.4 . . . no H(7) C(4) H(8) 109.5 . . . no H(7) C(4) H(9) 109.2 . . . no H(8) C(4) H(9) 109.7 . . . no N(1) C(5) C(6) 113.3(7) . . . ? N(1) C(5) H(10) 107.8 . . . no N(1) C(5) H(11) 108.6 . . . no C(6) C(5) H(10) 108.8 . . . no C(6) C(5) H(11) 108.8 . . . no H(10) C(5) H(11) 109.5 . . . no C(5) C(6) C(7) 113.3(8) . . . ? C(5) C(6) H(12) 108.4 . . . no C(5) C(6) H(13) 108.3 . . . no C(7) C(6) H(12) 108.6 . . . no C(7) C(6) H(13) 108.7 . . . no H(12) C(6) H(13) 109.5 . . . no C(6) C(7) C(8) 111.8(8) . . . ? C(6) C(7) H(14) 109.0 . . . no C(6) C(7) H(15) 108.8 . . . no C(8) C(7) H(14) 109.0 . . . no C(8) C(7) H(15) 108.8 . . . no H(14) C(7) H(15) 109.3 . . . no C(7) C(8) H(16) 109.5 . . . no C(7) C(8) H(17) 109.5 . . . no C(7) C(8) H(18) 109.7 . . . no H(16) C(8) H(17) 109.3 . . . no H(16) C(8) H(18) 109.6 . . . no H(17) C(8) H(18) 109.3 . . . no N(1) C(9) C(10) 116.3(8) . . . ? N(1) C(9) H(19) 107.8 . . . no N(1) C(9) H(20) 106.6 . . . no C(10) C(9) H(19) 108.2 . . . no C(10) C(9) H(20) 108.2 . . . no H(19) C(9) H(20) 109.6 . . . no C(9) C(10) C(11) 111.8(8) . . . ? C(9) C(10) H(21) 108.9 . . . no C(9) C(10) H(22) 108.8 . . . no C(11) C(10) H(21) 108.9 . . . no C(11) C(10) H(22) 108.9 . . . no H(21) C(10) H(22) 109.5 . . . no C(10) C(11) C(12) 113.4(8) . . . ? C(10) C(11) H(23) 108.4 . . . no C(10) C(11) H(24) 108.4 . . . no C(12) C(11) H(23) 108.6 . . . no C(12) C(11) H(24) 108.4 . . . no H(23) C(11) H(24) 109.5 . . . no C(11) C(12) H(25) 109.4 . . . no C(11) C(12) H(26) 109.6 . . . no C(11) C(12) H(27) 109.5 . . . no H(25) C(12) H(26) 109.4 . . . no H(25) C(12) H(27) 109.4 . . . no H(26) C(12) H(27) 109.5 . . . 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 I(1) H(28) 2.7707 . 2_666 no H(2) H(14) 2.4723 . 2_567 no H(9) H(18) 2.4439 . 2_566 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 I(1) Pd(1) I(3) Pd(1) . . . 2_677 179.52(3) no I(1) Pd(1) I(3) Pd(1) . . . . -8.1(5) no I(2) Pd(1) I(3) Pd(1) . . . . -18.1(5) no I(2) Pd(1) I(3) Pd(1) . . . . 178.83(3) no I(3) Pd(1) I(3) Pd(1) . 2_677 . 2_677 0.0000(1) no Pd(1) I(3) Pd(1) I(3) . . . . 0.0000(1) no N(1) C(1) C(2) C(3) . . . . -174.3(7) no N(1) C(5) C(6) C(7) . . . . -172.8(7) no N(1) C(9) C(10) C(11) . . . . 172.0(7) no C(1) N(1) C(5) C(6) . . . . 75.0(9) no C(1) N(1) C(9) C(10) . . . . -165.5(7) no C(1) C(2) C(3) C(4) . . . . -172.6(8) no C(2) C(1) N(1) C(5) . . . . -150.5(7) no C(2) C(1) N(1) C(9) . . . . 82.3(9) no C(5) N(1) C(9) C(10) . . . . 69(1) no C(5) C(6) C(7) C(8) . . . . -175.7(8) no C(6) C(5) N(1) C(9) . . . . -159.3(7) no C(9) C(10) C(11) C(12) . . . . 178.8(8) 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 #==============================================================================