# Copyright The Royal Society of Chemistry, 1998 # CCDC Number: 1145/129 #------------------------------------------------------------ data_EDO-TTF-Dimer/ClO4 #------------------------------------------------------------------------------ _audit_creation_date 'Mon May 11 23:52:43 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 622.18 _chemical_formula_analytical ? _chemical_formula_sum 'C16 H10 Cl O8 S8 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.937(2) _cell_length_b 13.685(2) _cell_length_c 8.431(3) _cell_angle_alpha 94.18(2) _cell_angle_beta 97.37(2) _cell_angle_gamma 100.32(1) _cell_volume 1113.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.1 _cell_measurement_theta_max 17.0 #------------------------------------------------------------------------------ _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' #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 1.856 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 630.00 _exptl_absorpt_coefficient_mu 0.967 _exptl_absorpt_correction_type none _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 AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.47 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 1 -2 2 0 -2 2 5 -1 _diffrn_reflns_number 4443 _reflns_number_total 4167 _reflns_number_observed 1371 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 6.68 _diffrn_reflns_av_sigmaI/netI 0.230 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.09470 _diffrn_orient_matrix_UB_12 0.03865 _diffrn_orient_matrix_UB_13 0.04216 _diffrn_orient_matrix_UB_21 0.04034 _diffrn_orient_matrix_UB_22 -0.05965 _diffrn_orient_matrix_UB_23 -0.02899 _diffrn_orient_matrix_UB_31 0.00950 _diffrn_orient_matrix_UB_32 0.02278 _diffrn_orient_matrix_UB_33 -0.10875 #------------------------------------------------------------------------------ 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 32 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 20 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 16 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S 0 16 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 2 0.148 0.159 ;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 Cl1 1.0892(4) 0.8369(3) 0.8518(5) 0.067(1) Uani d . 1.00 . S1 1.1996(3) 0.5750(2) 0.9135(4) 0.036(1) Uani d . 1.00 . S2 1.2956(3) 0.4157(2) 1.0878(4) 0.038(1) Uani d . 1.00 . S3 1.4474(3) 0.7374(2) 1.1158(4) 0.046(1) Uani d . 1.00 . S4 1.5484(3) 0.5765(2) 1.2860(4) 0.043(1) Uani d . 1.00 . S5 0.8846(3) 0.3188(2) 0.6970(4) 0.043(1) Uani d . 1.00 . S6 0.7827(3) 0.4790(2) 0.5351(4) 0.038(1) Uani d . 1.00 . S7 0.6402(4) 0.1572(2) 0.4947(4) 0.053(1) Uani d . 1.00 . S8 0.5350(3) 0.3155(2) 0.3275(4) 0.044(1) Uani d . 1.00 . O1 1.6721(9) 0.8641(6) 1.253(1) 0.067(3) Uani d . 1.00 . O2 1.7728(9) 0.7070(7) 1.4153(10) 0.063(3) Uani d . 1.00 . O3 0.4397(10) 0.0248(6) 0.321(1) 0.072(3) Uani d . 1.00 . O4 0.3359(9) 0.1800(6) 0.1594(10) 0.056(3) Uani d . 1.00 . O5 1.029(1) 0.7474(7) 0.756(1) 0.138(5) Uani d . 1.00 . O6 1.235(1) 0.8479(10) 0.870(1) 0.124(6) Uani d . 1.00 . O7 1.052(1) 0.9176(7) 0.774(1) 0.103(4) Uani d . 1.00 . O8 1.043(1) 0.8376(8) 1.006(1) 0.106(5) Uani d . 1.00 . C1 1.101(1) 0.4544(8) 0.872(1) 0.027(4) Uani d . 1.00 . C2 1.143(1) 0.3833(9) 0.951(1) 0.037(4) Uani d . 1.00 . C3 1.321(1) 0.5415(8) 1.059(1) 0.035(4) Uani d . 1.00 . C4 1.427(1) 0.6111(9) 1.143(1) 0.036(4) Uani d . 1.00 . C5 1.605(1) 0.7668(10) 1.245(1) 0.044(4) Uani d . 1.00 . C6 1.651(1) 0.6954(10) 1.317(1) 0.045(4) Uani d . 1.00 . C7 1.802(2) 0.875(2) 1.346(2) 0.18(1) Uani d . 1.00 . C8 1.840(2) 0.809(1) 1.437(2) 0.110(7) Uani d . 1.00 . C9 0.976(1) 0.4400(8) 0.753(1) 0.029(4) Uani d . 1.00 . C10 0.928(1) 0.5099(9) 0.675(1) 0.037(4) Uani d . 1.00 . C11 0.762(1) 0.3524(8) 0.556(1) 0.031(4) Uani d . 1.00 . C12 0.658(1) 0.2820(8) 0.469(1) 0.032(4) Uani d . 1.00 . C13 0.495(1) 0.1215(8) 0.350(2) 0.049(4) Uani d . 1.00 . C14 0.448(1) 0.1940(9) 0.276(1) 0.041(4) Uani d . 1.00 . C15 0.329(3) 0.007(1) 0.193(3) 0.22(1) Uani d . 1.00 . C16 0.283(2) 0.075(1) 0.118(2) 0.089(6) Uani d . 1.00 . H1 1.109(10) 0.313(7) 0.93(1) 0.04(1) Uiso calc . 1.00 . H2 0.967(6) 0.567(5) 0.691(8) -0.02(1) Uiso calc . 1.00 . H3 1.8675 0.8844 1.2731 0.2183 Uiso calc . 1.00 . H4 1.8123 0.9346 1.4158 0.2183 Uiso calc . 1.00 . H5 1.8319 0.8329 1.5436 0.1315 Uiso calc . 1.00 . H6 1.9341 0.8099 1.4279 0.1315 Uiso calc . 1.00 . H7 0.3559 -0.0352 0.1132 0.2602 Uiso calc . 1.00 . H8 0.2526 -0.0286 0.2351 0.2602 Uiso calc . 1.00 . H9 0.1870 0.0654 0.1272 0.1063 Uiso calc . 1.00 . H10 0.2940 0.0616 0.0092 0.1063 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 Cl(1) 0.075(3) 0.044(2) 0.066(3) -0.006(2) -0.024(2) 0.006(2) S(1) 0.026(2) 0.038(2) 0.035(2) -0.001(2) -0.013(2) 0.006(2) S(2) 0.030(2) 0.039(2) 0.039(2) 0.007(2) -0.010(2) 0.003(2) S(3) 0.043(2) 0.041(2) 0.049(2) -0.001(2) -0.008(2) 0.012(2) S(4) 0.033(2) 0.046(2) 0.043(2) -0.001(2) -0.017(2) 0.008(2) S(5) 0.034(2) 0.032(2) 0.052(2) 0.001(2) -0.019(2) 0.002(2) S(6) 0.030(2) 0.038(2) 0.037(2) -0.003(2) -0.010(2) 0.006(2) S(7) 0.050(2) 0.036(2) 0.061(3) -0.003(2) -0.026(2) 0.007(2) S(8) 0.041(2) 0.038(2) 0.042(2) -0.006(2) -0.016(2) 0.009(2) O(1) 0.066(6) 0.045(6) 0.069(7) -0.027(5) -0.018(6) 0.018(5) O(2) 0.040(6) 0.078(7) 0.053(6) -0.016(5) -0.028(5) 0.007(5) O(3) 0.085(8) 0.035(6) 0.077(7) -0.009(5) -0.029(6) 0.005(5) O(4) 0.058(6) 0.044(6) 0.053(6) -0.006(5) -0.025(5) 0.018(5) O(5) 0.21(1) 0.040(7) 0.118(10) 0.001(8) -0.093(10) -0.002(7) O(6) 0.076(9) 0.18(1) 0.11(1) 0.037(9) -0.002(8) -0.012(9) O(7) 0.15(1) 0.049(7) 0.106(9) 0.016(7) -0.021(8) 0.034(6) O(8) 0.14(1) 0.098(9) 0.074(8) -0.016(8) 0.026(8) 0.029(7) C(1) 0.021(7) 0.034(8) 0.028(7) 0.009(6) 0.010(6) 0.002(6) C(2) 0.030(8) 0.038(8) 0.033(7) 0.001(6) -0.015(6) -0.015(7) C(3) 0.024(7) 0.039(8) 0.040(8) 0.005(6) -0.001(6) 0.008(6) C(4) 0.021(7) 0.046(8) 0.037(8) 0.006(6) -0.007(6) 0.005(6) C(5) 0.031(8) 0.047(9) 0.043(9) -0.010(7) -0.012(6) 0.001(7) C(6) 0.021(7) 0.056(10) 0.045(8) -0.014(6) -0.017(6) 0.003(7) C(7) 0.17(2) 0.14(2) 0.15(2) -0.12(2) -0.13(2) 0.09(2) C(8) 0.043(10) 0.09(1) 0.17(2) 0.001(10) -0.05(1) -0.06(1) C(9) 0.019(7) 0.033(8) 0.027(7) -0.003(5) -0.010(6) -0.006(6) C(10) 0.032(8) 0.025(8) 0.047(9) -0.008(6) 0.000(6) 0.004(7) C(11) 0.028(7) 0.034(7) 0.030(7) 0.005(6) -0.006(6) 0.003(6) C(12) 0.038(8) 0.023(7) 0.026(7) -0.005(6) -0.012(6) 0.005(6) C(13) 0.056(9) 0.018(7) 0.065(10) 0.001(7) -0.021(8) 0.010(7) C(14) 0.046(8) 0.039(8) 0.030(7) -0.006(7) -0.009(7) 0.008(6) C(15) 0.32(3) 0.05(1) 0.19(2) -0.02(2) -0.22(2) 0.02(1) C(16) 0.10(1) 0.042(10) 0.09(1) -0.022(9) -0.05(1) 0.016(9) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0009(4) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1371 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0479 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0476 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.600 _refine_ls_shift/esd_max 0.0070 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.34 _refine_diff_density_max 0.37 #------------------------------------------------------------------------------ _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 Cl(1) O(5) 1.408(9) 1_555 1_555 yes Cl(1) O(6) 1.42(1) 1_555 1_555 yes Cl(1) O(7) 1.405(9) 1_555 1_555 yes Cl(1) O(8) 1.44(1) 1_555 1_555 yes S(1) C(1) 1.75(1) 1_555 1_555 yes S(1) C(3) 1.75(1) 1_555 1_555 yes S(2) C(2) 1.75(1) 1_555 1_555 yes S(2) C(3) 1.73(1) 1_555 1_555 yes S(3) C(4) 1.74(1) 1_555 1_555 yes S(3) C(5) 1.75(1) 1_555 1_555 yes S(4) C(4) 1.75(1) 1_555 1_555 yes S(4) C(6) 1.74(1) 1_555 1_555 yes S(5) C(9) 1.74(1) 1_555 1_555 yes S(5) C(11) 1.74(1) 1_555 1_555 yes S(6) C(10) 1.71(1) 1_555 1_555 yes S(6) C(11) 1.73(1) 1_555 1_555 yes S(7) C(12) 1.72(1) 1_555 1_555 yes S(7) C(13) 1.73(1) 1_555 1_555 yes S(8) C(12) 1.74(1) 1_555 1_555 yes S(8) C(14) 1.73(1) 1_555 1_555 yes O(1) C(5) 1.37(1) 1_555 1_555 yes O(1) C(7) 1.40(2) 1_555 1_555 yes O(2) C(6) 1.35(1) 1_555 1_555 yes O(2) C(8) 1.43(2) 1_555 1_555 yes O(3) C(13) 1.33(1) 1_555 1_555 yes O(3) C(15) 1.41(2) 1_555 1_555 yes O(4) C(14) 1.36(1) 1_555 1_555 yes O(4) C(16) 1.44(1) 1_555 1_555 yes C(1) C(2) 1.32(1) 1_555 1_555 yes C(1) C(9) 1.46(1) 1_555 1_555 yes C(3) C(4) 1.37(1) 1_555 1_555 yes C(5) C(6) 1.31(2) 1_555 1_555 yes C(7) C(8) 1.29(2) 1_555 1_555 yes C(9) C(10) 1.33(1) 1_555 1_555 yes C(11) C(12) 1.37(1) 1_555 1_555 yes C(13) C(14) 1.34(1) 1_555 1_555 yes C(15) C(16) 1.28(2) 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 O(5) Cl(1) O(6) 109.3(8) 1_555 1_555 1_555 yes O(5) Cl(1) O(7) 109.0(6) 1_555 1_555 1_555 yes O(5) Cl(1) O(8) 110.9(8) 1_555 1_555 1_555 yes O(6) Cl(1) O(7) 108.3(8) 1_555 1_555 1_555 yes O(6) Cl(1) O(8) 110.2(7) 1_555 1_555 1_555 yes O(7) Cl(1) O(8) 109.1(7) 1_555 1_555 1_555 yes C(1) S(1) C(3) 94.4(6) 1_555 1_555 1_555 yes C(2) S(2) C(3) 94.7(6) 1_555 1_555 1_555 yes C(4) S(3) C(5) 92.8(6) 1_555 1_555 1_555 yes C(4) S(4) C(6) 93.4(6) 1_555 1_555 1_555 yes C(9) S(5) C(11) 95.3(5) 1_555 1_555 1_555 yes C(10) S(6) C(11) 94.4(5) 1_555 1_555 1_555 yes C(12) S(7) C(13) 94.7(5) 1_555 1_555 1_555 yes C(12) S(8) C(14) 93.6(5) 1_555 1_555 1_555 yes C(5) O(1) C(7) 109(1) 1_555 1_555 1_555 yes C(6) O(2) C(8) 110(1) 1_555 1_555 1_555 yes C(13) O(3) C(15) 111(1) 1_555 1_555 1_555 yes C(14) O(4) C(16) 110.2(9) 1_555 1_555 1_555 yes S(1) C(1) C(2) 117.9(9) 1_555 1_555 1_555 yes S(1) C(1) C(9) 117.6(8) 1_555 1_555 1_555 yes C(2) C(1) C(9) 124.5(10) 1_555 1_555 1_555 yes S(2) C(2) C(1) 117.6(9) 1_555 1_555 1_555 yes S(2) C(2) H(1) 113(5) 1_555 1_555 1_555 no C(1) C(2) H(1) 128(5) 1_555 1_555 1_555 no S(1) C(3) S(2) 115.4(6) 1_555 1_555 1_555 yes S(1) C(3) C(4) 121.4(9) 1_555 1_555 1_555 yes S(2) C(3) C(4) 123.2(9) 1_555 1_555 1_555 yes S(3) C(4) S(4) 116.7(6) 1_555 1_555 1_555 yes S(3) C(4) C(3) 122.4(9) 1_555 1_555 1_555 yes S(4) C(4) C(3) 120.9(9) 1_555 1_555 1_555 yes S(3) C(5) O(1) 115.0(10) 1_555 1_555 1_555 yes S(3) C(5) C(6) 118.7(9) 1_555 1_555 1_555 yes O(1) C(5) C(6) 126(1) 1_555 1_555 1_555 yes S(4) C(6) O(2) 117(1) 1_555 1_555 1_555 yes S(4) C(6) C(5) 117.9(9) 1_555 1_555 1_555 yes O(2) C(6) C(5) 124(1) 1_555 1_555 1_555 yes O(1) C(7) C(8) 124(1) 1_555 1_555 1_555 yes O(1) C(7) H(3) 105(1) 1_555 1_555 1_555 no O(1) C(7) H(4) 105(2) 1_555 1_555 1_555 no C(8) C(7) H(3) 105(2) 1_555 1_555 1_555 no C(8) C(7) H(4) 105(1) 1_555 1_555 1_555 no H(3) C(7) H(4) 109(1) 1_555 1_555 1_555 no O(2) C(8) C(7) 122(1) 1_555 1_555 1_555 yes O(2) C(8) H(5) 106(1) 1_555 1_555 1_555 no O(2) C(8) H(6) 106(1) 1_555 1_555 1_555 no C(7) C(8) H(5) 106(2) 1_555 1_555 1_555 no C(7) C(8) H(6) 106(2) 1_555 1_555 1_555 no H(5) C(8) H(6) 109(1) 1_555 1_555 1_555 no S(5) C(9) C(1) 118.3(8) 1_555 1_555 1_555 yes S(5) C(9) C(10) 115.0(9) 1_555 1_555 1_555 yes C(1) C(9) C(10) 126.6(10) 1_555 1_555 1_555 yes S(6) C(10) C(9) 120.3(9) 1_555 1_555 1_555 yes S(6) C(10) H(2) 119(4) 1_555 1_555 1_555 no C(9) C(10) H(2) 120(4) 1_555 1_555 1_555 no S(5) C(11) S(6) 115.0(6) 1_555 1_555 1_555 yes S(5) C(11) C(12) 121.0(9) 1_555 1_555 1_555 yes S(6) C(11) C(12) 124.1(8) 1_555 1_555 1_555 yes S(7) C(12) S(8) 116.5(6) 1_555 1_555 1_555 yes S(7) C(12) C(11) 122.5(9) 1_555 1_555 1_555 yes S(8) C(12) C(11) 121.0(9) 1_555 1_555 1_555 yes S(7) C(13) O(3) 118.5(9) 1_555 1_555 1_555 yes S(7) C(13) C(14) 116.9(9) 1_555 1_555 1_555 yes O(3) C(13) C(14) 124(1) 1_555 1_555 1_555 yes S(8) C(14) O(4) 116.6(9) 1_555 1_555 1_555 yes S(8) C(14) C(13) 118.4(9) 1_555 1_555 1_555 yes O(4) C(14) C(13) 125(1) 1_555 1_555 1_555 yes O(3) C(15) C(16) 124(1) 1_555 1_555 1_555 yes O(3) C(15) H(7) 105(2) 1_555 1_555 1_555 no O(3) C(15) H(8) 105(1) 1_555 1_555 1_555 no C(16) C(15) H(7) 105(2) 1_555 1_555 1_555 no C(16) C(15) H(8) 105(2) 1_555 1_555 1_555 no H(7) C(15) H(8) 109(1) 1_555 1_555 1_555 no O(4) C(16) C(15) 123(1) 1_555 1_555 1_555 yes O(4) C(16) H(9) 105(1) 1_555 1_555 1_555 no O(4) C(16) H(10) 105(1) 1_555 1_555 1_555 no C(15) C(16) H(9) 105(1) 1_555 1_555 1_555 no C(15) C(16) H(10) 105(2) 1_555 1_555 1_555 no H(9) C(16) H(10) 109(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 S(1) O(5) 3.40(1) 1_555 1_555 ? S(1) C(9) 3.49(1) 1_555 2_767 ? S(2) C(10) 3.41(1) 1_555 2_767 ? S(2) O(4) 3.409(8) 1_555 1_656 ? S(2) S(8) 3.459(4) 1_555 1_656 ? S(3) O(6) 3.39(1) 1_555 1_555 ? S(3) O(4) 3.478(9) 1_555 2_766 ? S(4) S(6) 3.447(4) 1_555 1_656 ? S(4) S(8) 3.594(4) 1_555 1_656 ? S(5) O(8) 3.50(1) 1_555 2_767 ? S(6) O(2) 3.364(10) 1_555 1_454 ? S(6) C(10) 3.55(1) 1_555 2_766 ? S(7) O(3) 3.070(9) 1_555 2_656 ? S(7) O(6) 3.46(1) 1_555 2_766 ? O(1) C(16) 3.36(2) 1_555 2_766 ? O(1) O(4) 3.47(1) 1_555 2_766 ? O(1) O(3) 3.53(1) 1_555 1_666 ? O(2) C(2) 3.50(2) 1_555 2_867 ? O(2) O(5) 3.52(1) 1_555 1_656 ? O(3) O(3) 3.27(2) 1_555 2_656 ? O(3) C(13) 3.59(1) 1_555 2_656 ? O(5) C(10) 3.22(1) 1_555 1_555 ? O(5) C(8) 3.33(2) 1_555 1_454 ? O(5) C(2) 3.59(2) 1_555 2_767 ? O(6) C(15) 3.29(2) 1_555 1_666 ? O(6) C(13) 3.43(2) 1_555 2_766 ? O(6) C(16) 3.54(2) 1_555 1_666 ? O(7) C(7) 3.24(2) 1_555 2_877 ? O(7) C(8) 3.38(2) 1_555 1_454 ? O(7) C(16) 3.57(2) 1_555 2_666 ? O(8) C(2) 3.32(2) 1_555 2_767 ? O(8) C(15) 3.45(2) 1_555 1_666 ? C(1) C(1) 3.45(2) 1_555 2_767 ? C(2) C(6) 3.47(2) 1_555 2_867 ? C(2) C(10) 3.58(2) 1_555 2_767 ? C(3) C(10) 3.56(2) 1_555 2_767 ? C(3) C(9) 3.57(2) 1_555 2_767 ? C(4) C(11) 3.40(1) 1_555 2_767 ? C(10) C(10) 3.46(2) 1_555 2_766 ? #------------------------------------------------------------------------------ _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 ' Masahiko Iyoda ; FIRST AUTHORS ADDRESS\ Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University, Hachioji, Tokyo 192-0397 Japan ; _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. 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 ;