data_UTSA74a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H6 O18 Zn6' _chemical_formula_weight 974.51 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' 'H' 'H' 0.0000 0.0000 '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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Rhombohedral _symmetry_space_group_name_H-M R-3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 22.9556(13) _cell_length_b 22.9556(13) _cell_length_c 15.883(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 7248.2(12) _cell_formula_units_Z 6 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 4596 _cell_measurement_theta_min 2.76 _cell_measurement_theta_max 26.00 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.340 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2844 _exptl_absorpt_coefficient_mu 2.982 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6159 _exptl_absorpt_correction_T_max 0.7964 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7060 _diffrn_reflns_av_R_equivalents 0.1124 _diffrn_reflns_av_sigmaI/netI 0.0818 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.76 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1421 _reflns_number_gt 1022 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0300P)^2^+500.0000P] 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 1421 _refine_ls_number_parameters 75 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1440 _refine_ls_R_factor_gt 0.1221 _refine_ls_wR_factor_ref 0.2588 _refine_ls_wR_factor_gt 0.2445 _refine_ls_goodness_of_fit_ref 0.915 _refine_ls_restrained_S_all 0.915 _refine_ls_shift/su_max 0.000 _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 O3 O 0.5967(5) 0.6303(4) 0.1623(5) 0.075(3) Uani 1 1 d . . . C1 C 0.6750(8) 0.8328(7) -0.0788(7) 0.082(4) Uani 1 1 d . . . C2 C 0.6878(7) 0.8924(6) -0.1214(6) 0.058(3) Uani 1 1 d . . . C3 C 0.6527(7) 0.7731(7) -0.1239(8) 0.068(4) Uani 1 1 d . . . H3 H 0.6427 0.7334 -0.0964 0.23(12) Uiso 1 1 calc R . . C4 C 0.5754(7) 0.6248(5) 0.0877(7) 0.061(3) Uani 1 1 d . . . O1 O 0.5936(5) 0.6790(4) 0.0450(5) 0.075(3) Uani 1 1 d . . . O2 O 0.6835(5) 0.8343(4) 0.0060(4) 0.077(3) Uani 1 1 d . . . Zn1 Zn 0.6667 0.76134(8) 0.0833 0.0629(7) Uani 1 2 d S . . Zn2 Zn 0.6667 0.89294(14) 0.0833 0.184(3) Uani 1 2 d S . . 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 O3 0.099(7) 0.066(5) 0.049(5) 0.009(4) -0.001(5) 0.033(5) C1 0.134(13) 0.062(8) 0.038(6) 0.008(6) -0.001(7) 0.038(9) C2 0.103(9) 0.054(6) 0.017(5) -0.001(4) -0.006(5) 0.039(7) C3 0.101(10) 0.054(7) 0.042(7) -0.001(5) 0.001(6) 0.034(7) C4 0.088(9) 0.036(6) 0.040(6) 0.004(5) 0.010(6) 0.017(6) O1 0.098(7) 0.050(5) 0.043(4) 0.006(4) 0.001(4) 0.011(5) O2 0.154(9) 0.060(5) 0.028(4) 0.005(4) 0.007(5) 0.061(6) Zn1 0.0961(17) 0.0599(9) 0.0447(11) -0.0009(5) -0.0018(10) 0.0481(9) Zn2 0.419(8) 0.168(2) 0.0492(16) 0.0349(14) 0.070(3) 0.210(4) _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 O3 C4 1.265(14) . ? O3 Zn2 1.978(9) 26_455 ? C1 O2 1.359(13) . ? C1 C3 1.397(17) . ? C1 C2 1.420(16) . ? C2 C3 1.409(14) 31_664 ? C2 C4 1.473(15) 29 ? C3 C2 1.409(14) 31_664 ? C3 H3 0.9300 . ? C4 O1 1.290(13) . ? C4 C2 1.473(15) 35_545 ? O1 Zn1 1.894(8) . ? O2 Zn1 1.954(7) . ? O2 Zn2 1.997(8) . ? Zn1 O1 1.894(8) 18_654 ? Zn1 O2 1.954(7) 18_654 ? Zn1 Zn2 3.021(4) . ? Zn2 O3 1.978(9) 29 ? Zn2 O3 1.978(9) 27 ? Zn2 O2 1.997(8) 18_654 ? 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 C4 O3 Zn2 126.3(8) . 26_455 ? O2 C1 C3 120.8(12) . . ? O2 C1 C2 119.3(11) . . ? C3 C1 C2 119.9(10) . . ? C3 C2 C1 121.3(11) 31_664 . ? C3 C2 C4 115.5(10) 31_664 29 ? C1 C2 C4 122.8(9) . 29 ? C1 C3 C2 118.7(12) . 31_664 ? C1 C3 H3 120.7 . . ? C2 C3 H3 120.7 31_664 . ? O3 C4 O1 118.3(10) . . ? O3 C4 C2 122.0(10) . 35_545 ? O1 C4 C2 119.3(10) . 35_545 ? C4 O1 Zn1 119.5(8) . . ? C1 O2 Zn1 129.5(8) . . ? C1 O2 Zn2 123.6(9) . . ? Zn1 O2 Zn2 99.7(3) . . ? O1 Zn1 O1 112.5(6) . 18_654 ? O1 Zn1 O2 119.5(4) . 18_654 ? O1 Zn1 O2 110.5(4) 18_654 18_654 ? O1 Zn1 O2 110.5(4) . . ? O1 Zn1 O2 119.5(4) 18_654 . ? O2 Zn1 O2 81.3(5) 18_654 . ? O1 Zn1 Zn2 123.7(3) . . ? O1 Zn1 Zn2 123.7(3) 18_654 . ? O2 Zn1 Zn2 40.7(2) 18_654 . ? O2 Zn1 Zn2 40.7(2) . . ? O3 Zn2 O3 102.6(5) 29 27 ? O3 Zn2 O2 89.6(3) 29 . ? O3 Zn2 O2 166.2(4) 27 . ? O3 Zn2 O2 166.2(4) 29 18_654 ? O3 Zn2 O2 89.6(3) 27 18_654 ? O2 Zn2 O2 79.2(4) . 18_654 ? O3 Zn2 Zn1 128.7(3) 29 . ? O3 Zn2 Zn1 128.7(3) 27 . ? O2 Zn2 Zn1 39.6(2) . . ? O2 Zn2 Zn1 39.6(2) 18_654 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 C1 C2 C3 179.0(14) . . . 31_664 ? C3 C1 C2 C3 -2(3) . . . 31_664 ? O2 C1 C2 C4 6(2) . . . 29 ? C3 C1 C2 C4 -175.5(14) . . . 29 ? O2 C1 C3 C2 -179.1(14) . . . 31_664 ? C2 C1 C3 C2 2(3) . . . 31_664 ? Zn2 O3 C4 O1 163.3(9) 26_455 . . . ? Zn2 O3 C4 C2 -24.5(19) 26_455 . . 35_545 ? O3 C4 O1 Zn1 15.2(17) . . . . ? C2 C4 O1 Zn1 -157.3(9) 35_545 . . . ? C3 C1 O2 Zn1 -2(2) . . . . ? C2 C1 O2 Zn1 177.0(10) . . . . ? C3 C1 O2 Zn2 -146.0(12) . . . . ? C2 C1 O2 Zn2 33(2) . . . . ? C4 O1 Zn1 O1 43.0(9) . . . 18_654 ? C4 O1 Zn1 O2 -89.1(10) . . . 18_654 ? C4 O1 Zn1 O2 179.4(9) . . . . ? C4 O1 Zn1 Zn2 -137.0(9) . . . . ? C1 O2 Zn1 O1 -32.1(14) . . . . ? Zn2 O2 Zn1 O1 118.3(4) . . . . ? C1 O2 Zn1 O1 100.9(13) . . . 18_654 ? Zn2 O2 Zn1 O1 -108.7(5) . . . 18_654 ? C1 O2 Zn1 O2 -150.4(16) . . . 18_654 ? Zn2 O2 Zn1 O2 -0.001(2) . . . 18_654 ? C1 O2 Zn1 Zn2 -150.4(16) . . . . ? C1 O2 Zn2 O3 -35.3(11) . . . 29 ? Zn1 O2 Zn2 O3 172.0(5) . . . 29 ? C1 O2 Zn2 O3 116.8(16) . . . 27 ? Zn1 O2 Zn2 O3 -36.0(18) . . . 27 ? C1 O2 Zn2 O2 152.8(14) . . . 18_654 ? Zn1 O2 Zn2 O2 0.001(2) . . . 18_654 ? C1 O2 Zn2 Zn1 152.8(14) . . . . ? O1 Zn1 Zn2 O3 -92.8(5) . . . 29 ? O1 Zn1 Zn2 O3 87.2(5) 18_654 . . 29 ? O2 Zn1 Zn2 O3 169.7(6) 18_654 . . 29 ? O2 Zn1 Zn2 O3 -10.3(6) . . . 29 ? O1 Zn1 Zn2 O3 87.2(5) . . . 27 ? O1 Zn1 Zn2 O3 -92.8(5) 18_654 . . 27 ? O2 Zn1 Zn2 O3 -10.3(6) 18_654 . . 27 ? O2 Zn1 Zn2 O3 169.7(6) . . . 27 ? O1 Zn1 Zn2 O2 -82.5(6) . . . . ? O1 Zn1 Zn2 O2 97.5(6) 18_654 . . . ? O2 Zn1 Zn2 O2 179.998(2) 18_654 . . . ? O1 Zn1 Zn2 O2 97.5(6) . . . 18_654 ? O1 Zn1 Zn2 O2 -82.5(6) 18_654 . . 18_654 ? O2 Zn1 Zn2 O2 180.002(2) . . . 18_654 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.405 _refine_diff_density_min -1.094 _refine_diff_density_rms 0.170 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 -0.011 1236 390 ' ' 2 0.333 0.667 -0.002 1231 388 ' ' 3 0.667 0.333 -0.028 1231 388 ' ' _platon_squeeze_details ; ;