# Copyright The Royal Society of Chemistry, 1998 # CCDC Number: 182/1060 data_marip112 #----------------------------------------------------------------------- _audit_creation_date 'Thu Aug 27 16:18:11 1998' _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 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #----------------------------------------------------------------------- _cell_length_a 12.129(2) _cell_length_b 15.969(3) _cell_length_c 16.202(3) _cell_angle_alpha 90 _cell_angle_beta 108.49(2) _cell_angle_gamma 90 _cell_volume 2976.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 301.2 _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 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' #----------------------------------------------------------------------- _exptl_crystal_description 'prism' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.405 _exptl_crystal_density_meas 0.000 _chemical_formula_weight 629.77 _chemical_formula_analytical ? _chemical_formula_sum 'C23 H38 N5 O5 S2 Ru ' _chemical_formula_moiety 'C23 H38 N5 O5 S2 Ru ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1308.00 _exptl_absorpt_coefficient_mu 0.706 _exptl_absorpt_correction_type none #----------------------------------------------------------------------- _diffrn_special_details none _diffrn_ambient_temperature 301.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'unknown' _diffrn_measurement_method 'omega scans with profile analysis' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 5144 _reflns_number_total 5144 _reflns_number_observed 2741 _reflns_observed_criterion 3.00 _diffrn_reflns_av_R_equivalents 0.00 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 25.58 _diffrn_reflns_reduction_process ? _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 Ru 0 4 -1.259 0.836 'International Tables' S 0 8 0.125 0.123 'International Tables' O 0 20 0.011 0.006 'International Tables' N 0 20 0.006 0.003 'International Tables' C 0 92 0.003 0.002 'International Tables' H 0 152 0.000 0.000 'International Tables' #----------------------------------------------------------------------- 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 Ru(1) 0.25732(4) 0.17477(3) 0.13077(3) 0.0410 Uij ? ? S(1) 0.0888(2) 0.3449(1) 0.0364(1) 0.0513 Uij ? ? S(2) 0.1364(2) 0.0553(1) -0.0483(1) 0.0494 Uij ? ? O(1) 0.3598(3) 0.1812(3) 0.0596(3) 0.0560 Uij ? ? O(2) 0.1133(4) 0.3905(3) 0.1170(3) 0.0690 Uij ? ? O(3) -0.0306(4) 0.3469(3) -0.0196(3) 0.0567 Uij ? ? O(4) 0.1916(4) 0.1151(3) -0.0897(3) 0.0622 Uij ? ? O(5) 0.0165(4) 0.0347(3) -0.0970(3) 0.0541 Uij ? ? N(1) 0.1291(4) 0.2525(3) 0.0535(3) 0.0447 Uij ? ? N(2) 0.1493(4) 0.0833(3) 0.0466(3) 0.0442 Uij ? ? N(3) 0.3674(5) 0.0835(4) 0.2126(4) 0.0631 Uij ? ? N(4) 0.1726(5) 0.1697(4) 0.2317(3) 0.0547 Uij ? ? N(5) 0.3693(4) 0.2600(3) 0.2196(3) 0.0511 Uij ? ? C(1) 0.1700(6) 0.3958(5) -0.0233(5) 0.0555 Uij ? ? C(2) 0.1582(7) 0.4802(5) -0.0361(5) 0.0720 Uij ? ? C(3) 0.2133(10) 0.5200(5) -0.0875(7) 0.0983 Uij ? ? C(4) 0.2836(9) 0.4765(7) -0.1262(7) 0.0983 Uij ? ? C(5) 0.2944(8) 0.3919(7) -0.1090(6) 0.0934 Uij ? ? C(6) 0.2382(7) 0.3504(5) -0.0603(5) 0.0695 Uij ? ? C(7) 0.347(1) 0.5175(8) -0.1834(10) 0.1863 Uij ? ? C(8) 0.2124(6) -0.0402(4) -0.0417(4) 0.0500 Uij ? ? C(9) 0.3196(7) -0.0444(5) -0.0569(6) 0.0708 Uij ? ? C(10) 0.3807(7) -0.1176(6) -0.0451(6) 0.0826 Uij ? ? C(11) 0.3388(7) -0.1902(5) -0.0197(5) 0.0672 Uij ? ? C(12) 0.2307(6) -0.1863(4) -0.0077(5) 0.0578 Uij ? ? C(13) 0.1694(5) -0.1131(4) -0.0169(4) 0.0499 Uij ? ? C(14) 0.4049(8) -0.2701(6) -0.0082(8) 0.1109 Uij ? ? C(15) 0.4049(7) 0.0153(5) 0.1658(5) 0.0786 Uij ? ? C(16) 0.292(1) 0.0448(6) 0.2610(7) 0.1265 Uij ? ? C(17) 0.2209(8) 0.0999(7) 0.2892(6) 0.0959 Uij ? ? C(18) 0.0459(6) 0.1637(5) 0.2011(5) 0.0649 Uij ? ? C(19) 0.2058(8) 0.2507(7) 0.2773(7) 0.1079 Uij ? ? C(20) 0.3187(8) 0.2796(5) 0.2888(5) 0.0827 Uij ? ? C(21) 0.3970(6) 0.3373(4) 0.1800(5) 0.0634 Uij ? ? C(22) 0.4795(7) 0.2124(6) 0.2551(7) 0.1022 Uij ? ? C(23) 0.4686(8) 0.1263(7) 0.2707(6) 0.1176 Uij ? ? H(1) 0.3294 0.1671 0.0125 0.0808 Uij ? ? H(2) 0.0758 0.2147 0.0031 0.0808 Uij ? ? H(3) 0.0999 0.0776 0.0734 0.0808 Uij ? ? H(4) 0.1121 0.5115 -0.0094 0.0864 Uij ? ? H(5) 0.2031 0.5786 -0.0967 0.1183 Uij ? ? H(6) 0.3438 0.3605 -0.1325 0.1122 Uij ? ? H(7) 0.2462 0.2915 -0.0521 0.0833 Uij ? ? H(8) 0.4287 0.5097 -0.1578 0.2238 Uij ? ? H(9) 0.3226 0.4924 -0.2396 0.2238 Uij ? ? H(10) 0.3302 0.5756 -0.1887 0.2238 Uij ? ? H(11) 0.3502 0.0041 -0.0756 0.0851 Uij ? ? H(12) 0.4540 -0.1186 -0.0547 0.0992 Uij ? ? H(13) 0.1983 -0.2359 0.0074 0.0695 Uij ? ? H(14) 0.0968 -0.1123 -0.0063 0.0600 Uij ? ? H(15) 0.3625 -0.3129 0.0092 0.1329 Uij ? ? H(16) 0.4159 -0.2854 -0.0618 0.1329 Uij ? ? H(17) 0.4783 -0.2631 0.0350 0.1329 Uij ? ? H(18) 0.3384 -0.0123 0.1282 0.0941 Uij ? ? H(19) 0.4495 0.0380 0.1324 0.0941 Uij ? ? H(20) 0.4508 -0.0237 0.2067 0.0941 Uij ? ? H(21) 0.2421 0.0050 0.2234 0.1520 Uij ? ? H(22) 0.3411 0.0170 0.3108 0.1520 Uij ? ? H(23) 0.2663 0.1223 0.3438 0.1149 Uij ? ? H(24) 0.1580 0.0687 0.2965 0.1149 Uij ? ? H(25) 0.0178 0.1653 0.2495 0.0780 Uij ? ? H(26) 0.0144 0.2093 0.1634 0.0780 Uij ? ? H(27) 0.0233 0.1125 0.1705 0.0780 Uij ? ? H(28) 0.1532 0.2919 0.2450 0.1297 Uij ? ? H(29) 0.1973 0.2451 0.3334 0.1297 Uij ? ? H(30) 0.3681 0.2561 0.3414 0.0992 Uij ? ? H(31) 0.3177 0.3388 0.2942 0.0992 Uij ? ? H(32) 0.4523 0.3693 0.2233 0.0762 Uij ? ? H(33) 0.4284 0.3231 0.1351 0.0762 Uij ? ? H(34) 0.3282 0.3694 0.1563 0.0762 Uij ? ? H(35) 0.5215 0.2172 0.2148 0.1225 Uij ? ? H(36) 0.5228 0.2375 0.3087 0.1225 Uij ? ? H(37) 0.4656 0.1207 0.3284 0.1412 Uij ? ? H(38) 0.5361 0.0989 0.2664 0.1412 Uij ? ? 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 Ru(1) 0.0419(3) 0.0355(3) 0.0388(3) 0.0009(3) 0.0033(2) 0.0008(3) S(1) 0.056(1) 0.043(1) 0.045(1) 0.0064(8) 0.0021(8) -0.0049(8) S(2) 0.054(1) 0.045(1) 0.046(1) -0.0045(9) 0.0110(9) -0.0062(9) O(1) 0.040(2) 0.067(3) 0.059(3) 0.000(2) 0.013(2) -0.001(3) O(2) 0.092(4) 0.047(3) 0.057(3) 0.006(3) 0.008(3) -0.018(3) O(3) 0.045(3) 0.058(3) 0.057(3) 0.014(2) 0.002(2) 0.006(2) O(4) 0.080(3) 0.053(3) 0.059(3) -0.017(3) 0.029(3) 0.000(3) O(5) 0.050(3) 0.052(3) 0.052(3) 0.001(2) 0.004(2) -0.005(2) N(1) 0.045(3) 0.040(3) 0.040(3) 0.003(3) 0.001(2) -0.006(3) N(2) 0.054(3) 0.044(3) 0.037(3) -0.006(3) 0.018(3) -0.007(3) N(3) 0.077(4) 0.046(4) 0.051(4) 0.016(3) -0.001(3) 0.002(3) N(4) 0.065(4) 0.056(4) 0.038(3) -0.018(3) 0.010(3) -0.005(3) N(5) 0.048(3) 0.055(4) 0.043(3) -0.005(3) 0.003(3) -0.005(3) C(1) 0.049(4) 0.051(5) 0.056(5) 0.003(4) 0.001(4) -0.005(4) C(2) 0.089(6) 0.044(5) 0.085(6) -0.017(4) 0.030(5) -0.005(4) C(3) 0.112(8) 0.050(6) 0.126(9) -0.029(6) 0.028(7) -0.003(6) C(4) 0.099(8) 0.088(8) 0.111(8) -0.016(6) 0.038(7) 0.019(7) C(5) 0.085(6) 0.096(8) 0.107(8) 0.009(6) 0.041(6) 0.018(6) C(6) 0.068(5) 0.069(6) 0.068(5) 0.007(5) 0.018(5) 0.021(4) C(7) 0.22(2) 0.15(1) 0.25(2) -0.06(1) 0.16(1) 0.02(1) C(8) 0.052(4) 0.044(4) 0.050(4) -0.001(4) 0.012(4) -0.014(3) C(9) 0.072(5) 0.051(5) 0.104(7) -0.014(4) 0.049(5) -0.012(5) C(10) 0.066(6) 0.073(6) 0.120(8) 0.004(5) 0.045(5) -0.005(6) C(11) 0.060(5) 0.066(6) 0.081(6) 0.013(4) 0.031(4) 0.000(5) C(12) 0.056(4) 0.051(5) 0.064(5) 0.002(4) 0.017(4) 0.000(4) C(13) 0.045(4) 0.048(4) 0.057(4) 0.002(4) 0.016(3) -0.004(4) C(14) 0.083(7) 0.089(7) 0.18(1) 0.027(6) 0.064(7) 0.006(7) C(15) 0.090(6) 0.055(5) 0.074(5) 0.026(5) 0.001(5) 0.004(4) C(16) 0.23(1) 0.067(6) 0.100(8) 0.037(8) 0.083(9) 0.048(6) C(17) 0.094(7) 0.111(8) 0.079(6) -0.010(6) 0.021(5) 0.045(6) C(18) 0.068(5) 0.072(5) 0.054(4) -0.015(4) 0.020(4) -0.012(4) C(19) 0.087(7) 0.127(8) 0.121(8) -0.046(7) 0.048(6) -0.074(7) C(20) 0.121(8) 0.068(5) 0.067(6) -0.023(6) 0.041(6) -0.023(5) C(21) 0.067(5) 0.048(5) 0.065(5) -0.018(4) 0.006(4) 0.004(4) C(22) 0.047(5) 0.092(7) 0.133(8) -0.007(5) -0.020(5) 0.031(7) C(23) 0.086(7) 0.099(8) 0.107(7) 0.045(6) -0.056(6) -0.039(7) #----------------------------------------------------------------------- _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef 0.00000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2741 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0476 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0502 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.679 _refine_ls_shift/esd_max 0.0120 _refine_ls_shift/esd_mean ? _refine_diff_density_min -0.45 _refine_diff_density_max 1.05 #----------------------------------------------------------------------- _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 Ru(1) O(1) 1.947(4) ? ? yes Ru(1) N(1) 2.072(5) ? ? yes Ru(1) N(2) 2.140(5) ? ? yes Ru(1) N(3) 2.131(5) ? ? yes Ru(1) N(4) 2.191(5) ? ? yes Ru(1) N(5) 2.128(5) ? ? yes S(1) O(2) 1.443(4) ? ? yes S(1) O(3) 1.444(4) ? ? yes S(1) N(1) 1.551(5) ? ? yes S(1) C(1) 1.780(8) ? ? yes S(2) O(4) 1.446(4) ? ? yes S(2) O(5) 1.456(4) ? ? yes S(2) N(2) 1.561(5) ? ? yes S(2) C(8) 1.768(7) ? ? yes N(3) C(15) 1.478(9) ? ? yes N(3) C(16) 1.52(1) ? ? yes N(3) C(23) 1.460(10) ? ? yes N(4) C(17) 1.452(10) ? ? yes N(4) C(18) 1.460(9) ? ? yes N(4) C(19) 1.479(10) ? ? yes N(5) C(20) 1.472(9) ? ? yes N(5) C(21) 1.479(8) ? ? yes N(5) C(22) 1.487(10) ? ? yes C(1) C(2) 1.364(10) ? ? yes C(1) C(6) 1.37(1) ? ? yes C(2) C(3) 1.38(1) ? ? yes C(3) C(4) 1.39(1) ? ? yes C(4) C(5) 1.38(1) ? ? yes C(4) C(7) 1.53(1) ? ? yes C(5) C(6) 1.37(1) ? ? yes C(8) C(9) 1.399(10) ? ? yes C(8) C(13) 1.387(9) ? ? yes C(9) C(10) 1.36(1) ? ? yes C(10) C(11) 1.38(1) ? ? yes C(11) C(12) 1.386(10) ? ? yes C(11) C(14) 1.49(1) ? ? yes C(12) C(13) 1.367(9) ? ? yes C(16) C(17) 1.40(1) ? ? yes C(19) C(20) 1.40(1) ? ? yes C(22) C(23) 1.41(1) ? ? 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(1) Ru(1) N(1) 96.2(2) ? ? ? yes O(1) Ru(1) N(2) 92.0(2) ? ? ? yes O(1) Ru(1) N(3) 90.7(2) ? ? ? yes O(1) Ru(1) N(4) 169.1(2) ? ? ? yes O(1) Ru(1) N(5) 88.7(2) ? ? ? yes N(1) Ru(1) N(2) 80.4(2) ? ? ? yes N(1) Ru(1) N(3) 171.1(2) ? ? ? yes N(1) Ru(1) N(4) 91.9(2) ? ? ? yes N(1) Ru(1) N(5) 102.8(2) ? ? ? yes N(2) Ru(1) N(3) 93.8(2) ? ? ? yes N(2) Ru(1) N(4) 96.5(2) ? ? ? yes N(2) Ru(1) N(5) 176.7(2) ? ? ? yes N(3) Ru(1) N(4) 82.0(2) ? ? ? yes N(3) Ru(1) N(5) 83.0(2) ? ? ? yes N(4) Ru(1) N(5) 82.4(2) ? ? ? yes O(2) S(1) O(3) 115.8(3) ? ? ? yes O(2) S(1) N(1) 110.8(3) ? ? ? yes O(2) S(1) C(1) 105.7(3) ? ? ? yes O(3) S(1) N(1) 109.2(3) ? ? ? yes O(3) S(1) C(1) 105.4(3) ? ? ? yes N(1) S(1) C(1) 109.5(3) ? ? ? yes O(4) S(2) O(5) 115.4(3) ? ? ? yes O(4) S(2) N(2) 110.5(3) ? ? ? yes O(4) S(2) C(8) 106.8(3) ? ? ? yes O(5) S(2) N(2) 111.6(3) ? ? ? yes O(5) S(2) C(8) 104.5(3) ? ? ? yes N(2) S(2) C(8) 107.4(3) ? ? ? yes Ru(1) N(1) S(1) 144.3(3) ? ? ? yes Ru(1) N(2) S(2) 132.3(3) ? ? ? yes Ru(1) N(3) C(15) 114.8(4) ? ? ? yes Ru(1) N(3) C(16) 103.7(5) ? ? ? yes Ru(1) N(3) C(23) 108.3(5) ? ? ? yes C(15) N(3) C(16) 107.5(7) ? ? ? yes C(15) N(3) C(23) 110.1(6) ? ? ? yes C(16) N(3) C(23) 112.4(8) ? ? ? yes Ru(1) N(4) C(17) 108.5(5) ? ? ? yes Ru(1) N(4) C(18) 116.2(4) ? ? ? yes Ru(1) N(4) C(19) 102.9(5) ? ? ? yes C(17) N(4) C(18) 109.5(6) ? ? ? yes C(17) N(4) C(19) 111.1(7) ? ? ? yes C(18) N(4) C(19) 108.5(6) ? ? ? yes Ru(1) N(5) C(20) 108.7(4) ? ? ? yes Ru(1) N(5) C(21) 115.1(4) ? ? ? yes Ru(1) N(5) C(22) 103.7(5) ? ? ? yes C(20) N(5) C(21) 111.1(6) ? ? ? yes C(20) N(5) C(22) 110.8(6) ? ? ? yes C(21) N(5) C(22) 107.1(6) ? ? ? yes S(1) C(1) C(2) 118.9(6) ? ? ? yes S(1) C(1) C(6) 120.7(6) ? ? ? yes C(2) C(1) C(6) 120.3(7) ? ? ? yes C(1) C(2) C(3) 120.0(8) ? ? ? yes C(2) C(3) C(4) 121.7(8) ? ? ? yes C(3) C(4) C(5) 115.5(9) ? ? ? yes C(3) C(4) C(7) 123(1) ? ? ? yes C(5) C(4) C(7) 120(1) ? ? ? yes C(4) C(5) C(6) 124.0(9) ? ? ? yes C(1) C(6) C(5) 118.4(8) ? ? ? yes S(2) C(8) C(9) 121.8(6) ? ? ? yes S(2) C(8) C(13) 120.4(6) ? ? ? yes C(9) C(8) C(13) 117.8(6) ? ? ? yes C(8) C(9) C(10) 120.7(7) ? ? ? yes C(9) C(10) C(11) 121.7(7) ? ? ? yes C(10) C(11) C(12) 117.3(7) ? ? ? yes C(10) C(11) C(14) 121.5(7) ? ? ? yes C(12) C(11) C(14) 121.2(8) ? ? ? yes C(11) C(12) C(13) 121.9(7) ? ? ? yes C(8) C(13) C(12) 120.5(6) ? ? ? yes N(3) C(16) C(17) 116.5(8) ? ? ? yes N(4) C(17) C(16) 115.9(8) ? ? ? yes N(4) C(19) C(20) 117.0(8) ? ? ? yes N(5) C(20) C(19) 117.0(7) ? ? ? yes N(5) C(22) C(23) 116.3(7) ? ? ? yes N(3) C(23) C(22) 116.6(7) ? ? ? yes #----------------------------------------------------------------------- _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 (1985, 1992). teXsan. Crystal Structure Analysis Package, The Woodlands, TX, USA 77381 ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;