data_ma55-2t _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H9 In O6' _chemical_formula_weight 364.01 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'In' 'In' -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 7.8360(6) _cell_length_b 25.4564(19) _cell_length_c 5.7985(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1156.66(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.325 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.150 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.090 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 712 _exptl_absorpt_coefficient_mu 2.064 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.66 _exptl_absorpt_correction_T_max 0.74 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6758 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0213 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 3.20 _diffrn_reflns_theta_max 27.48 _reflns_number_total 1343 _reflns_number_gt 1250 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+2.2970P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1343 _refine_ls_number_parameters 98 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0273 _refine_ls_wR_factor_ref 0.0675 _refine_ls_wR_factor_gt 0.0667 _refine_ls_goodness_of_fit_ref 1.207 _refine_ls_restrained_S_all 1.207 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group In1 In 0.09499(4) 0.2500 0.74357(4) 0.01862(11) Uani 1 2 d S . . O1 O 0.1058(3) 0.16291(9) 0.6828(5) 0.0341(5) Uani 1 1 d . . . O2 O 0.0280(3) 0.19131(8) 1.0229(4) 0.0305(5) Uani 1 1 d . . . O3 O 0.3430(3) 0.2500 0.8714(6) 0.0247(6) Uani 1 2 d SD . . O4 O 0.1732(5) 0.2500 0.3837(6) 0.0367(8) Uani 1 2 d S . . C1 C 0.0553(4) 0.15345(11) 0.8858(5) 0.0241(6) Uani 1 1 d . . . C2 C 0.0232(4) 0.09835(11) 0.9622(5) 0.0243(6) Uani 1 1 d . . . C3 C -0.0554(4) 0.08914(12) 1.1783(6) 0.0298(7) Uani 1 1 d . . . H1 H -0.0856 0.1172 1.2723 0.036 Uiso 1 1 calc R . . C4 C -0.0868(4) 0.03861(13) 1.2486(5) 0.0300(7) Uani 1 1 d . . . H2 H -0.1392 0.0327 1.3901 0.036 Uiso 1 1 calc R . . C5 C -0.0403(4) -0.00474(10) 1.1081(5) 0.0229(6) Uani 1 1 d . . . C6 C 0.0707(4) 0.05738(11) 0.8224(5) 0.0241(6) Uani 1 1 d . . . H3 H 0.1231 0.0641 0.6816 0.029 Uiso 1 1 calc R . . H4 H 0.144(8) 0.276(3) 0.306(11) 0.09(2) Uiso 1 1 d . . . H5 H 0.349(11) 0.2500 1.011(2) 0.11(4) Uiso 1 2 d SD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In1 0.02151(18) 0.01130(15) 0.02304(17) 0.000 0.00028(10) 0.000 O1 0.0553(15) 0.0155(10) 0.0316(11) 0.0017(9) 0.0069(11) -0.0017(10) O2 0.0452(13) 0.0137(9) 0.0325(11) -0.0001(8) 0.0014(10) -0.0025(9) O3 0.0131(12) 0.0330(17) 0.0280(17) 0.000 0.0003(11) 0.000 O4 0.059(2) 0.0285(18) 0.0231(16) 0.000 0.0053(15) 0.000 C1 0.0250(13) 0.0150(12) 0.0323(15) 0.0026(11) -0.0024(12) -0.0008(11) C2 0.0285(14) 0.0147(12) 0.0298(14) 0.0029(10) -0.0027(12) -0.0021(11) C3 0.0420(18) 0.0153(13) 0.0319(15) -0.0023(11) 0.0049(14) 0.0006(13) C4 0.041(2) 0.0206(15) 0.0285(16) 0.0003(11) 0.0086(13) -0.0022(13) C5 0.0283(14) 0.0145(12) 0.0258(14) 0.0003(10) 0.0002(12) -0.0007(11) C6 0.0286(15) 0.0177(13) 0.0260(13) 0.0026(11) 0.0014(12) -0.0026(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag In1 O3 2.080(3) . ? In1 O3 2.084(3) 6_557 ? In1 O4 2.175(3) . ? In1 O1 2.246(2) . ? In1 O1 2.247(2) 8_565 ? In1 O2 2.265(2) . ? In1 O2 2.265(2) 8_565 ? In1 C1 2.611(3) 8_565 ? In1 C1 2.611(3) . ? O1 C1 1.265(4) . ? O2 C1 1.267(4) . ? O3 In1 2.084(3) 6_657 ? C1 C2 1.492(4) . ? C2 C6 1.372(4) . ? C2 C3 1.416(4) . ? C3 C4 1.372(4) . ? C4 C5 1.419(4) . ? C5 C6 1.419(4) 5_557 ? C5 C5 1.424(6) 5_557 ? C6 C5 1.419(4) 5_557 ? 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_3 _geom_angle_publ_flag O3 In1 O3 177.78(5) . 6_557 ? O3 In1 O4 94.51(14) . . ? O3 In1 O4 87.71(14) 6_557 . ? O3 In1 O1 91.18(7) . . ? O3 In1 O1 89.18(7) 6_557 . ? O4 In1 O1 80.72(7) . . ? O3 In1 O1 91.18(7) . 8_565 ? O3 In1 O1 89.18(7) 6_557 8_565 ? O4 In1 O1 80.73(7) . 8_565 ? O1 In1 O1 161.43(13) . 8_565 ? O3 In1 O2 87.80(9) . . ? O3 In1 O2 90.53(9) 6_557 . ? O4 In1 O2 138.71(5) . . ? O1 In1 O2 58.00(8) . . ? O1 In1 O2 140.52(8) 8_565 . ? O3 In1 O2 87.80(9) . 8_565 ? O3 In1 O2 90.53(9) 6_557 8_565 ? O4 In1 O2 138.71(5) . 8_565 ? O1 In1 O2 140.52(8) . 8_565 ? O1 In1 O2 58.00(8) 8_565 8_565 ? O2 In1 O2 82.53(11) . 8_565 ? O3 In1 C1 89.92(7) . 8_565 ? O3 In1 C1 89.33(7) 6_557 8_565 ? O4 In1 C1 109.68(7) . 8_565 ? O1 In1 C1 169.42(9) . 8_565 ? O1 In1 C1 28.97(10) 8_565 8_565 ? O2 In1 C1 111.55(9) . 8_565 ? O2 In1 C1 29.03(9) 8_565 8_565 ? O3 In1 C1 89.92(7) . . ? O3 In1 C1 89.33(7) 6_557 . ? O4 In1 C1 109.68(7) . . ? O1 In1 C1 28.97(10) . . ? O1 In1 C1 169.42(9) 8_565 . ? O2 In1 C1 29.03(9) . . ? O2 In1 C1 111.55(9) 8_565 . ? C1 In1 C1 140.53(14) 8_565 . ? C1 O1 In1 91.72(18) . . ? C1 O2 In1 90.79(18) . . ? In1 O3 In1 140.46(17) . 6_657 ? O1 C1 O2 119.5(3) . . ? O1 C1 C2 120.5(3) . . ? O2 C1 C2 120.0(3) . . ? O1 C1 In1 59.31(15) . . ? O2 C1 In1 60.17(14) . . ? C2 C1 In1 177.0(2) . . ? C6 C2 C3 121.0(3) . . ? C6 C2 C1 119.6(3) . . ? C3 C2 C1 119.4(3) . . ? C4 C3 C2 119.7(3) . . ? C3 C4 C5 120.8(3) . . ? C4 C5 C6 121.9(3) . 5_557 ? C4 C5 C5 119.1(3) . 5_557 ? C6 C5 C5 119.0(3) 5_557 5_557 ? C2 C6 C5 120.3(3) . 5_557 ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.519 _refine_diff_density_min -1.533 _refine_diff_density_rms 0.121