# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2000 # CCDC Number: 440/175 data_kishimoto2_1997_10_7_itoh #------------------------------------------------------------------------------ _audit_creation_date 'Wed Nov 24 11:36:41 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source preparation _chemical_name_common 4f _chemical_formula_weight 339.35 _chemical_formula_analytical ? _chemical_formula_sum 'C19 H17 N O5 ' _chemical_formula_moiety 'C19 H17 N O5 ' _chemical_formula_structural ? _chemical_melting_point 169-170 #------------------------------------------------------------------------------ _cell_length_a 15.197(1) _cell_length_b 5.808(2) _cell_length_c 19.5635(9) _cell_angle_alpha 90 _cell_angle_beta 95.321(5) _cell_angle_gamma 90 _cell_volume 1719.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.8 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 712.00 _exptl_absorpt_coefficient_mu 0.096 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.978 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.84 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 1 2 0 1 4 -1 0 4 _diffrn_reflns_number 4509 _reflns_number_total 4350 _reflns_number_observed 2823 _reflns_observed_criterion >1.0sigma(I) _diffrn_reflns_av_R_equivalents 1.69 _diffrn_reflns_av_sigmaI/netI 0.076 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.02094 _diffrn_orient_matrix_UB_12 -0.06669 _diffrn_orient_matrix_UB_13 0.04275 _diffrn_orient_matrix_UB_21 0.06258 _diffrn_orient_matrix_UB_22 -0.01338 _diffrn_orient_matrix_UB_23 0.02044 _diffrn_orient_matrix_UB_31 -0.00353 _diffrn_orient_matrix_UB_32 0.15818 _diffrn_orient_matrix_UB_33 0.01975 #------------------------------------------------------------------------------ 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 76 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 68 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 20 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 4 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 O1 0.35669(9) 0.4483(3) 1.02226(7) 0.0584(5) Uani d . 1.00 . O2 0.25636(10) 0.3920(3) 1.09712(6) 0.0605(5) Uani d . 1.00 . O3 0.5205(1) 0.0474(3) 0.90211(8) 0.0759(6) Uani d . 1.00 . O4 0.57802(10) 0.2198(3) 0.81437(8) 0.0675(5) Uani d . 1.00 . O5 0.2042(1) -0.2166(2) 0.98602(7) 0.0623(5) Uani d . 1.00 . N1 0.2849(1) 0.3187(3) 1.04445(8) 0.0479(5) Uani d . 1.00 . C1 0.3952(1) 0.3092(4) 0.97088(10) 0.0468(6) Uani d . 1.00 . C2 0.3234(1) 0.1302(4) 0.94714(9) 0.0418(5) Uani d . 1.00 . C3 0.2644(1) 0.1426(3) 1.00399(9) 0.0424(5) Uani d . 1.00 . C4 0.4232(2) 0.4698(4) 0.9180(1) 0.0548(7) Uani d . 1.00 . C5 0.4803(1) 0.4318(4) 0.8724(1) 0.0546(7) Uani d . 1.00 . C6 0.5270(1) 0.2133(4) 0.8663(1) 0.0532(7) Uani d . 1.00 . C7 0.6307(2) 0.0187(5) 0.8051(1) 0.0891(10) Uani d . 1.00 . C8 0.2737(1) 0.1707(3) 0.87694(8) 0.0390(5) Uani d . 1.00 . C9 0.2842(2) 0.0210(4) 0.82352(10) 0.0522(6) Uani d . 1.00 . C10 0.2393(2) 0.0564(4) 0.7595(1) 0.0627(7) Uani d . 1.00 . C11 0.1837(1) 0.2411(4) 0.7484(1) 0.0546(7) Uani d . 1.00 . C12 0.1731(1) 0.3909(4) 0.8010(1) 0.0506(6) Uani d . 1.00 . C13 0.2177(1) 0.3565(4) 0.86532(10) 0.0469(6) Uani d . 1.00 . C14 0.1980(1) -0.0328(4) 1.01557(9) 0.0453(6) Uani d . 1.00 . C15 0.1251(1) 0.0093(3) 1.05986(9) 0.0444(6) Uani d . 1.00 . C16 0.1019(2) -0.1647(4) 1.1029(1) 0.0551(7) Uani d . 1.00 . C17 0.0300(2) -0.1381(5) 1.1402(1) 0.0661(8) Uani d . 1.00 . C18 -0.0205(2) 0.0596(5) 1.1330(1) 0.0679(9) Uani d . 1.00 . C19 0.0024(2) 0.2328(5) 1.0901(1) 0.0630(8) Uani d . 1.00 . C20 0.0760(2) 0.2096(4) 1.0540(1) 0.0534(7) Uani d . 1.00 . H1 0.444(1) 0.229(3) 0.9932(9) 0.046(5) Uiso calc . 1.00 . H2 0.351(1) -0.013(3) 0.9469(8) 0.034(5) Uiso calc . 1.00 . H3 0.399(1) 0.612(4) 0.918(1) 0.064(7) Uiso calc . 1.00 . H4 0.495(1) 0.546(4) 0.840(1) 0.066(7) Uiso calc . 1.00 . H5 0.6702 -0.0069 0.8455 0.1080 Uiso calc . 1.00 . H6 0.5937 -0.1126 0.7974 0.1080 Uiso calc . 1.00 . H7 0.6645 0.0393 0.7671 0.1080 Uiso calc . 1.00 . H8 0.322(1) -0.109(3) 0.8309(9) 0.050(6) Uiso calc . 1.00 . H9 0.247(1) -0.046(4) 0.723(1) 0.080(7) Uiso calc . 1.00 . H10 0.155(1) 0.264(4) 0.704(1) 0.063(6) Uiso calc . 1.00 . H11 0.136(1) 0.521(3) 0.7926(9) 0.053(6) Uiso calc . 1.00 . H12 0.209(1) 0.458(3) 0.8999(9) 0.047(6) Uiso calc . 1.00 . H13 0.137(1) -0.300(3) 1.1055(10) 0.056(6) Uiso calc . 1.00 . H14 0.014(2) -0.258(5) 1.172(1) 0.102(9) Uiso calc . 1.00 . H15 -0.071(1) 0.080(4) 1.160(1) 0.077(7) Uiso calc . 1.00 . H16 -0.033(1) 0.371(4) 1.084(1) 0.074(7) Uiso calc . 1.00 . H17 0.093(1) 0.326(3) 1.0258(10) 0.052(6) 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 O(1) 0.0488(8) 0.063(1) 0.0619(9) 0.0035(8) -0.0010(7) -0.0280(8) O(2) 0.074(1) 0.071(1) 0.0353(7) 0.0139(8) 0.0010(7) -0.0205(7) O(3) 0.097(1) 0.058(1) 0.079(1) 0.0213(10) 0.0396(10) 0.0218(9) O(4) 0.0636(10) 0.074(1) 0.0676(10) 0.0076(9) 0.0211(8) 0.0191(9) O(5) 0.088(1) 0.0455(9) 0.0541(9) 0.0055(8) 0.0129(8) -0.0112(7) N(1) 0.049(1) 0.057(1) 0.0360(8) 0.0111(9) -0.0049(7) -0.0100(8) C(1) 0.045(1) 0.049(1) 0.045(1) 0.014(1) -0.0047(9) -0.008(1) C(2) 0.052(1) 0.038(1) 0.0346(10) 0.0139(10) 0.0000(9) -0.0050(8) C(3) 0.054(1) 0.043(1) 0.0286(9) 0.0111(10) -0.0036(9) -0.0056(9) C(4) 0.057(1) 0.040(1) 0.065(1) 0.008(1) -0.009(1) -0.001(1) C(5) 0.053(1) 0.047(1) 0.062(1) -0.004(1) -0.002(1) 0.012(1) C(6) 0.049(1) 0.055(1) 0.056(1) 0.001(1) 0.008(1) 0.008(1) C(7) 0.085(2) 0.103(2) 0.085(2) 0.029(2) 0.035(2) 0.016(2) C(8) 0.044(1) 0.041(1) 0.0321(9) 0.0015(9) 0.0044(8) -0.0043(8) C(9) 0.072(2) 0.047(1) 0.038(1) 0.013(1) 0.004(1) -0.0031(10) C(10) 0.095(2) 0.061(2) 0.032(1) 0.008(1) 0.002(1) -0.009(1) C(11) 0.061(1) 0.068(2) 0.033(1) -0.003(1) -0.0016(10) 0.007(1) C(12) 0.049(1) 0.057(1) 0.046(1) 0.009(1) 0.0017(10) 0.007(1) C(13) 0.054(1) 0.049(1) 0.038(1) 0.010(1) 0.0032(10) -0.0074(10) C(14) 0.063(1) 0.042(1) 0.0295(9) 0.009(1) -0.0034(9) -0.0002(9) C(15) 0.054(1) 0.043(1) 0.0356(10) 0.001(1) -0.0035(9) -0.0059(9) C(16) 0.065(2) 0.046(1) 0.054(1) -0.001(1) 0.003(1) -0.005(1) C(17) 0.070(2) 0.061(2) 0.069(2) -0.014(1) 0.016(1) -0.004(1) C(18) 0.055(2) 0.075(2) 0.076(2) -0.010(1) 0.014(1) -0.022(1) C(19) 0.053(1) 0.063(2) 0.071(2) 0.008(1) -0.004(1) -0.016(1) C(20) 0.061(1) 0.053(1) 0.045(1) 0.005(1) -0.003(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) + 0.00017|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.048(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2823 _refine_ls_number_parameters 292 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0553 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0453 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.479 _refine_ls_shift/esd_max 0.0010 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.17 _refine_diff_density_max 0.20 #------------------------------------------------------------------------------ _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 O(1) N(1) 1.426(2) 1_555 1_555 yes O(1) C(1) 1.454(2) 1_555 1_555 yes O(2) N(1) 1.230(2) 1_555 1_555 yes O(3) C(6) 1.200(2) 1_555 1_555 yes O(4) C(6) 1.336(2) 1_555 1_555 yes O(4) C(7) 1.436(3) 1_555 1_555 yes O(5) C(14) 1.222(2) 1_555 1_555 yes N(1) C(3) 1.313(2) 1_555 1_555 yes C(1) C(2) 1.547(3) 1_555 1_555 yes C(1) C(4) 1.484(3) 1_555 1_555 yes C(2) C(3) 1.493(3) 1_555 1_555 yes C(2) C(8) 1.523(2) 1_555 1_555 yes C(3) C(14) 1.466(3) 1_555 1_555 yes C(4) C(5) 1.318(3) 1_555 1_555 yes C(5) C(6) 1.464(3) 1_555 1_555 yes C(8) C(9) 1.380(3) 1_555 1_555 yes C(8) C(13) 1.380(3) 1_555 1_555 yes C(9) C(10) 1.384(3) 1_555 1_555 yes C(10) C(11) 1.370(3) 1_555 1_555 yes C(11) C(12) 1.368(3) 1_555 1_555 yes C(12) C(13) 1.386(3) 1_555 1_555 yes C(14) C(15) 1.489(3) 1_555 1_555 yes C(15) C(16) 1.382(3) 1_555 1_555 yes C(15) C(20) 1.382(3) 1_555 1_555 yes C(16) C(17) 1.378(3) 1_555 1_555 yes C(17) C(18) 1.381(4) 1_555 1_555 yes C(18) C(19) 1.375(4) 1_555 1_555 yes C(19) C(20) 1.382(3) 1_555 1_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 N(1) O(1) C(1) 106.6(1) 1_555 1_555 1_555 yes C(6) O(4) C(7) 116.3(2) 1_555 1_555 1_555 yes O(1) N(1) O(2) 114.3(2) 1_555 1_555 1_555 yes O(1) N(1) C(3) 111.9(2) 1_555 1_555 1_555 yes O(2) N(1) C(3) 133.8(2) 1_555 1_555 1_555 yes O(1) C(1) C(2) 105.2(2) 1_555 1_555 1_555 yes O(1) C(1) C(4) 107.0(2) 1_555 1_555 1_555 yes O(1) C(1) H(1) 107(1) 1_555 1_555 1_555 no C(2) C(1) C(4) 116.9(2) 1_555 1_555 1_555 yes C(2) C(1) H(1) 108(1) 1_555 1_555 1_555 no C(4) C(1) H(1) 111(1) 1_555 1_555 1_555 no C(1) C(2) C(3) 101.5(2) 1_555 1_555 1_555 yes C(1) C(2) C(8) 116.4(2) 1_555 1_555 1_555 yes C(1) C(2) H(2) 107(1) 1_555 1_555 1_555 no C(3) C(2) C(8) 112.5(2) 1_555 1_555 1_555 yes C(3) C(2) H(2) 110(1) 1_555 1_555 1_555 no C(8) C(2) H(2) 108.5(10) 1_555 1_555 1_555 no N(1) C(3) C(2) 111.2(2) 1_555 1_555 1_555 yes N(1) C(3) C(14) 125.1(2) 1_555 1_555 1_555 yes C(2) C(3) C(14) 123.4(2) 1_555 1_555 1_555 yes C(1) C(4) C(5) 128.0(2) 1_555 1_555 1_555 yes C(1) C(4) H(3) 114(1) 1_555 1_555 1_555 no C(5) C(4) H(3) 117(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 123.7(2) 1_555 1_555 1_555 yes C(4) C(5) H(4) 122(1) 1_555 1_555 1_555 no C(6) C(5) H(4) 113(1) 1_555 1_555 1_555 no O(3) C(6) O(4) 123.5(2) 1_555 1_555 1_555 yes O(3) C(6) C(5) 125.6(2) 1_555 1_555 1_555 yes O(4) C(6) C(5) 111.0(2) 1_555 1_555 1_555 yes O(4) C(7) H(5) 109.6(2) 1_555 1_555 1_555 no O(4) C(7) H(6) 110.1(2) 1_555 1_555 1_555 no O(4) C(7) H(7) 110.2(2) 1_555 1_555 1_555 no H(5) C(7) H(6) 108.7(3) 1_555 1_555 1_555 no H(5) C(7) H(7) 108.7(3) 1_555 1_555 1_555 no H(6) C(7) H(7) 109.4(3) 1_555 1_555 1_555 no C(2) C(8) C(9) 120.2(2) 1_555 1_555 1_555 yes C(2) C(8) C(13) 121.1(2) 1_555 1_555 1_555 yes C(9) C(8) C(13) 118.7(2) 1_555 1_555 1_555 yes C(8) C(9) C(10) 120.6(2) 1_555 1_555 1_555 yes C(8) C(9) H(8) 119(1) 1_555 1_555 1_555 no C(10) C(9) H(8) 119(1) 1_555 1_555 1_555 no C(9) C(10) C(11) 120.3(2) 1_555 1_555 1_555 yes C(9) C(10) H(9) 120(1) 1_555 1_555 1_555 no C(11) C(10) H(9) 119(1) 1_555 1_555 1_555 no C(10) C(11) C(12) 119.5(2) 1_555 1_555 1_555 yes C(10) C(11) H(10) 118(1) 1_555 1_555 1_555 no C(12) C(11) H(10) 121(1) 1_555 1_555 1_555 no C(11) C(12) C(13) 120.6(2) 1_555 1_555 1_555 yes C(11) C(12) H(11) 119(1) 1_555 1_555 1_555 no C(13) C(12) H(11) 120(1) 1_555 1_555 1_555 no C(8) C(13) C(12) 120.3(2) 1_555 1_555 1_555 yes C(8) C(13) H(12) 120(1) 1_555 1_555 1_555 no C(12) C(13) H(12) 119(1) 1_555 1_555 1_555 no O(5) C(14) C(3) 116.7(2) 1_555 1_555 1_555 yes O(5) C(14) C(15) 120.8(2) 1_555 1_555 1_555 yes C(3) C(14) C(15) 122.4(2) 1_555 1_555 1_555 yes C(14) C(15) C(16) 118.7(2) 1_555 1_555 1_555 yes C(14) C(15) C(20) 121.1(2) 1_555 1_555 1_555 yes C(16) C(15) C(20) 120.0(2) 1_555 1_555 1_555 yes C(15) C(16) C(17) 120.0(2) 1_555 1_555 1_555 yes C(15) C(16) H(13) 117(1) 1_555 1_555 1_555 no C(17) C(16) H(13) 122(1) 1_555 1_555 1_555 no C(16) C(17) C(18) 119.9(3) 1_555 1_555 1_555 yes C(16) C(17) H(14) 120(1) 1_555 1_555 1_555 no C(18) C(17) H(14) 119(1) 1_555 1_555 1_555 no C(17) C(18) C(19) 120.1(3) 1_555 1_555 1_555 yes C(17) C(18) H(15) 120(1) 1_555 1_555 1_555 no C(19) C(18) H(15) 119(1) 1_555 1_555 1_555 no C(18) C(19) C(20) 120.1(3) 1_555 1_555 1_555 yes C(18) C(19) H(16) 120(1) 1_555 1_555 1_555 no C(20) C(19) H(16) 119(1) 1_555 1_555 1_555 no C(15) C(20) C(19) 119.8(2) 1_555 1_555 1_555 yes C(15) C(20) H(17) 119(1) 1_555 1_555 1_555 no C(19) C(20) H(17) 120(1) 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 O(1) O(5) 3.059(2) 1_555 1_565 ? O(1) C(5) 3.150(2) 1_555 3_667 ? O(1) C(6) 3.320(3) 1_555 3_667 ? O(1) C(4) 3.472(3) 1_555 3_667 ? O(2) O(5) 3.194(2) 1_555 1_565 ? O(2) C(10) 3.226(2) 1_555 4_555 ? O(2) C(11) 3.344(3) 1_555 4_555 ? O(2) C(7) 3.419(3) 1_555 3_657 ? O(2) C(16) 3.493(3) 1_555 1_565 ? O(3) C(1) 3.393(3) 1_555 3_657 ? O(5) N(1) 3.136(2) 1_555 1_545 ? O(5) C(19) 3.349(3) 1_555 3_557 ? O(5) C(13) 3.443(3) 1_555 1_545 ? O(5) C(18) 3.583(3) 1_555 3_557 ? C(1) C(4) 3.588(3) 1_555 3_667 ? C(7) C(11) 3.493(3) 1_555 2_646 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _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. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;