 
data_sl97 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Hg6 K' 
_chemical_formula_weight          1242.64 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'K'  'K'   0.1399   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Hg'  'Hg'  -0.8801   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    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, y+1/2, -z' 
 '-x+1/2, -y, z+1/2' 
 '-x, -y, -z' 
 '-x-1/2, y-1/2, z-1/2' 
 'x, -y-1/2, z' 
 'x-1/2, y, -z-1/2' 
 
_cell_length_a                    13.410(8) 
_cell_length_b                    5.269(3) 
_cell_length_c                    10.459(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      739.1(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     11.167 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1996 
_exptl_absorpt_coefficient_mu     68.154 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.56083 
_diffrn_radiation_type            AgK\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             7279 
_diffrn_reflns_av_R_equivalents   0.3075 
_diffrn_reflns_av_sigmaI/netI     0.1407 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        7 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          3.07 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              967 
_reflns_number_gt                 417 
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/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      SHELXL 
_refine_ls_extinction_coef        0.00025(11) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          967 
_refine_ls_number_parameters      44 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1597 
_refine_ls_R_factor_gt            0.0745 
_refine_ls_wR_factor_ref          0.2052 
_refine_ls_wR_factor_gt           0.1784 
_refine_ls_goodness_of_fit_ref    0.871 
_refine_ls_restrained_S_all       0.871 
_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 
Hg1 Hg 0.5076(2) 0.2500 0.1110(3) 0.0558(8) Uani 1 2 d S . . 
Hg2 Hg 0.4593(2) -0.2500 0.3599(3) 0.0575(8) Uani 1 2 d S . . 
Hg3 Hg 0.3067(3) 0.2500 0.2314(4) 0.0657(10) Uani 1 2 d S . . 
Hg4 Hg 0.5977(3) 0.2500 0.3644(4) 0.0724(11) Uani 1 2 d S . . 
Hg5 Hg 0.3410(3) 0.2500 0.5049(4) 0.0717(11) Uani 1 2 d S . . 
Hg6 Hg 0.6354(3) 0.2500 -0.1067(3) 0.0598(9) Uani 1 2 d S . . 
K1 K 0.1808(12) 0.7500 0.3710(14) 0.046(3) Uani 1 2 d S . . 
 
 
_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 
Hg1 Hg6 2.849(5) . ? 
Hg1 Hg4 2.913(6) . ? 
Hg1 Hg3 2.975(5) . ? 
Hg1 Hg6 3.259(3) 5_655 ? 
Hg1 Hg6 3.259(3) 5_665 ? 
Hg1 K1 3.517(11) 2_565 ? 
Hg1 K1 3.517(11) 2 ? 
Hg1 K1 3.562(15) 6_655 ? 
Hg1 K1 5.792(14) 1_545 ? 
Hg1 K1 5.792(14) . ? 
Hg2 Hg6 2.936(5) 5_655 ? 
Hg2 Hg4 2.984(5) 5_656 ? 
Hg2 Hg5 3.029(5) 5_656 ? 
Hg2 Hg4 3.223(4) . ? 
Hg2 Hg4 3.223(4) 1_545 ? 
Hg2 Hg5 3.429(4) . ? 
Hg2 Hg5 3.429(4) 1_545 ? 
Hg2 K1 3.736(17) 1_545 ? 
Hg2 K1 3.828(18) 2 ? 
Hg3 Hg5 2.898(6) . ? 
Hg3 Hg4 2.976(6) 2_455 ? 
Hg3 Hg6 3.041(3) 5_655 ? 
Hg3 Hg6 3.041(3) 5_665 ? 
Hg3 K1 3.453(10) 1_545 ? 
Hg3 K1 3.453(10) . ? 
Hg3 K1 3.774(15) 6_655 ? 
Hg3 K1 5.767(15) 2_565 ? 
Hg3 K1 5.767(15) 2 ? 
Hg4 Hg3 2.976(6) 2 ? 
Hg4 Hg2 2.984(5) 5_656 ? 
Hg4 Hg5 3.080(3) 5_666 ? 
Hg4 Hg5 3.080(3) 5_656 ? 
Hg4 Hg2 3.223(4) 1_565 ? 
Hg4 K1 3.774(12) 2 ? 
Hg4 K1 3.774(12) 2_565 ? 
Hg4 K1 4.060(18) 5_666 ? 
Hg5 Hg6 2.956(6) 2_455 ? 
Hg5 Hg2 3.029(5) 5_656 ? 
Hg5 Hg4 3.080(3) 5_666 ? 
Hg5 Hg4 3.080(3) 5_656 ? 
Hg5 Hg2 3.429(4) 1_565 ? 
Hg5 K1 3.677(12) 1_545 ? 
Hg5 K1 3.677(12) . ? 
Hg5 K1 3.840(16) 6_656 ? 
Hg6 Hg2 2.936(5) 5_655 ? 
Hg6 Hg5 2.956(6) 2 ? 
Hg6 Hg3 3.041(3) 5_655 ? 
Hg6 Hg3 3.041(3) 5_665 ? 
Hg6 Hg1 3.259(3) 5_655 ? 
Hg6 Hg1 3.259(3) 5_665 ? 
Hg6 K1 3.660(10) 2_565 ? 
Hg6 K1 3.660(10) 2 ? 
Hg6 K1 3.703(15) 5_665 ? 
Hg6 K1 4.246(17) 6_655 ? 
K1 Hg3 3.453(10) 1_565 ? 
K1 Hg1 3.517(11) 2_455 ? 
K1 Hg1 3.517(11) 2_465 ? 
K1 Hg1 3.562(15) 6_666 ? 
K1 Hg6 3.660(10) 2_465 ? 
K1 Hg6 3.660(10) 2_455 ? 
K1 Hg5 3.677(12) 1_565 ? 
K1 Hg6 3.703(15) 5_665 ? 
K1 Hg2 3.736(17) 1_565 ? 
K1 Hg3 3.774(15) 6_666 ? 
K1 Hg4 3.774(12) 2_455 ? 
K1 Hg4 3.774(12) 2_465 ? 
K1 Hg2 3.828(18) 2_455 ? 
K1 Hg5 3.840(16) 6_665 ? 
K1 Hg4 4.060(18) 5_666 ? 
K1 Hg6 4.246(17) 6_666 ? 
K1 K1 5.269(3) 1_565 ? 
K1 K1 5.269(3) 1_545 ? 
 
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 
Hg6 Hg1 Hg4 118.55(16) . . ? 
Hg6 Hg1 Hg3 152.00(17) . . ? 
Hg4 Hg1 Hg3 89.45(16) . . ? 
Hg6 Hg1 Hg6 110.05(10) . 5_655 ? 
Hg4 Hg1 Hg6 104.85(10) . 5_655 ? 
Hg3 Hg1 Hg6 58.17(8) . 5_655 ? 
Hg6 Hg1 Hg6 110.05(10) . 5_665 ? 
Hg4 Hg1 Hg6 104.85(10) . 5_665 ? 
Hg3 Hg1 Hg6 58.17(8) . 5_665 ? 
Hg6 Hg1 Hg6 107.88(15) 5_655 5_665 ? 
Hg6 Hg1 K1 69.3(3) . 2_565 ? 
Hg4 Hg1 K1 71.2(2) . 2_565 ? 
Hg3 Hg1 K1 125.1(2) . 2_565 ? 
Hg6 Hg1 K1 174.2(2) 5_655 2_565 ? 
Hg6 Hg1 K1 77.5(2) 5_665 2_565 ? 
Hg6 Hg1 K1 69.3(3) . 2 ? 
Hg4 Hg1 K1 71.2(2) . 2 ? 
Hg3 Hg1 K1 125.1(2) . 2 ? 
Hg6 Hg1 K1 77.5(2) 5_655 2 ? 
Hg6 Hg1 K1 174.2(2) 5_665 2 ? 
K1 Hg1 K1 97.0(4) 2_565 2 ? 
Hg6 Hg1 K1 82.1(3) . 6_655 ? 
Hg4 Hg1 K1 159.3(3) . 6_655 ? 
Hg3 Hg1 K1 69.9(3) . 6_655 ? 
Hg6 Hg1 K1 64.72(14) 5_655 6_655 ? 
Hg6 Hg1 K1 64.72(14) 5_665 6_655 ? 
K1 Hg1 K1 120.4(2) 2_565 6_655 ? 
K1 Hg1 K1 120.4(2) 2 6_655 ? 
Hg6 Hg1 K1 146.11(13) . 1_545 ? 
Hg4 Hg1 K1 83.49(19) . 1_545 ? 
Hg3 Hg1 K1 27.83(9) . 1_545 ? 
Hg6 Hg1 K1 36.23(12) 5_655 1_545 ? 
Hg6 Hg1 K1 85.91(13) 5_665 1_545 ? 
K1 Hg1 K1 144.60(17) 2_565 1_545 ? 
K1 Hg1 K1 97.68(15) 2 1_545 ? 
K1 Hg1 K1 78.11(11) 6_655 1_545 ? 
Hg6 Hg1 K1 146.11(13) . . ? 
Hg4 Hg1 K1 83.49(19) . . ? 
Hg3 Hg1 K1 27.83(9) . . ? 
Hg6 Hg1 K1 85.91(13) 5_655 . ? 
Hg6 Hg1 K1 36.23(12) 5_665 . ? 
K1 Hg1 K1 97.68(16) 2_565 . ? 
K1 Hg1 K1 144.60(17) 2 . ? 
K1 Hg1 K1 78.11(11) 6_655 . ? 
K1 Hg1 K1 54.11(14) 1_545 . ? 
Hg6 Hg2 Hg4 139.55(16) 5_655 5_656 ? 
Hg6 Hg2 Hg5 143.46(18) 5_655 5_656 ? 
Hg4 Hg2 Hg5 77.00(15) 5_656 5_656 ? 
Hg6 Hg2 Hg4 105.20(12) 5_655 . ? 
Hg4 Hg2 Hg4 97.66(11) 5_656 . ? 
Hg5 Hg2 Hg4 58.93(10) 5_656 . ? 
Hg6 Hg2 Hg4 105.20(12) 5_655 1_545 ? 
Hg4 Hg2 Hg4 97.66(11) 5_656 1_545 ? 
Hg5 Hg2 Hg4 58.93(10) 5_656 1_545 ? 
Hg4 Hg2 Hg4 109.65(18) . 1_545 ? 
Hg6 Hg2 Hg5 101.47(10) 5_655 . ? 
Hg4 Hg2 Hg5 56.90(9) 5_656 . ? 
Hg5 Hg2 Hg5 101.68(10) 5_656 . ? 
Hg4 Hg2 Hg5 68.40(9) . . ? 
Hg4 Hg2 Hg5 152.61(15) 1_545 . ? 
Hg6 Hg2 Hg5 101.47(10) 5_655 1_545 ? 
Hg4 Hg2 Hg5 56.90(9) 5_656 1_545 ? 
Hg5 Hg2 Hg5 101.68(10) 5_656 1_545 ? 
Hg4 Hg2 Hg5 152.61(15) . 1_545 ? 
Hg4 Hg2 Hg5 68.40(9) 1_545 1_545 ? 
Hg5 Hg2 Hg5 100.41(15) . 1_545 ? 
Hg6 Hg2 K1 66.2(3) 5_655 1_545 ? 
Hg4 Hg2 K1 73.4(2) 5_656 1_545 ? 
Hg5 Hg2 K1 150.4(3) 5_656 1_545 ? 
Hg4 Hg2 K1 125.11(9) . 1_545 ? 
Hg4 Hg2 K1 125.11(9) 1_545 1_545 ? 
Hg5 Hg2 K1 61.57(13) . 1_545 ? 
Hg5 Hg2 K1 61.57(13) 1_545 1_545 ? 
Hg6 Hg2 K1 76.5(2) 5_655 2 ? 
Hg4 Hg2 K1 143.9(3) 5_656 2 ? 
Hg5 Hg2 K1 66.9(2) 5_656 2 ? 
Hg4 Hg2 K1 64.04(13) . 2 ? 
Hg4 Hg2 K1 64.04(13) 1_545 2 ? 
Hg5 Hg2 K1 129.64(8) . 2 ? 
Hg5 Hg2 K1 129.64(8) 1_545 2 ? 
K1 Hg2 K1 142.7(2) 1_545 2 ? 
Hg5 Hg3 Hg1 105.91(16) . . ? 
Hg5 Hg3 Hg4 118.81(15) . 2_455 ? 
Hg1 Hg3 Hg4 135.28(19) . 2_455 ? 
Hg5 Hg3 Hg6 112.50(11) . 5_655 ? 
Hg1 Hg3 Hg6 65.60(9) . 5_655 ? 
Hg4 Hg3 Hg6 95.53(13) 2_455 5_655 ? 
Hg5 Hg3 Hg6 112.50(11) . 5_665 ? 
Hg1 Hg3 Hg6 65.60(9) . 5_665 ? 
Hg4 Hg3 Hg6 95.53(13) 2_455 5_665 ? 
Hg6 Hg3 Hg6 120.11(16) 5_655 5_665 ? 
Hg5 Hg3 K1 70.1(3) . 1_545 ? 
Hg1 Hg3 K1 128.5(2) . 1_545 ? 
Hg4 Hg3 K1 71.5(3) 2_455 1_545 ? 
Hg6 Hg3 K1 69.21(19) 5_655 1_545 ? 
Hg6 Hg3 K1 165.3(3) 5_665 1_545 ? 
Hg5 Hg3 K1 70.1(3) . . ? 
Hg1 Hg3 K1 128.5(2) . . ? 
Hg4 Hg3 K1 71.5(3) 2_455 . ? 
Hg6 Hg3 K1 165.3(3) 5_655 . ? 
Hg6 Hg3 K1 69.21(19) 5_665 . ? 
K1 Hg3 K1 99.5(4) 1_545 . ? 
Hg5 Hg3 K1 168.3(3) . 6_655 ? 
Hg1 Hg3 K1 62.4(3) . 6_655 ? 
Hg4 Hg3 K1 72.9(3) 2_455 6_655 ? 
Hg6 Hg3 K1 63.91(11) 5_655 6_655 ? 
Hg6 Hg3 K1 63.91(11) 5_665 6_655 ? 
K1 Hg3 K1 116.4(2) 1_545 6_655 ? 
K1 Hg3 K1 116.4(2) . 6_655 ? 
Hg5 Hg3 K1 92.58(18) . 2_565 ? 
Hg1 Hg3 K1 29.92(11) . 2_565 ? 
Hg4 Hg3 K1 139.18(16) 2_455 2_565 ? 
Hg6 Hg3 K1 95.39(14) 5_655 2_565 ? 
Hg6 Hg3 K1 45.75(13) 5_665 2_565 ? 
K1 Hg3 K1 148.5(3) 1_545 2_565 ? 
K1 Hg3 K1 98.93(17) . 2_565 ? 
K1 Hg3 K1 77.0(3) 6_655 2_565 ? 
Hg5 Hg3 K1 92.58(18) . 2 ? 
Hg1 Hg3 K1 29.92(11) . 2 ? 
Hg4 Hg3 K1 139.18(16) 2_455 2 ? 
Hg6 Hg3 K1 45.75(13) 5_655 2 ? 
Hg6 Hg3 K1 95.39(14) 5_665 2 ? 
K1 Hg3 K1 98.93(17) 1_545 2 ? 
K1 Hg3 K1 148.5(3) . 2 ? 
K1 Hg3 K1 77.0(3) 6_655 2 ? 
K1 Hg3 K1 54.37(16) 2_565 2 ? 
Hg1 Hg4 Hg3 94.83(16) . 2 ? 
Hg1 Hg4 Hg2 140.66(18) . 5_656 ? 
Hg3 Hg4 Hg2 124.51(18) 2 5_656 ? 
Hg1 Hg4 Hg5 120.97(10) . 5_666 ? 
Hg3 Hg4 Hg5 84.15(13) 2 5_666 ? 
Hg2 Hg4 Hg5 68.85(12) 5_656 5_666 ? 
Hg1 Hg4 Hg5 120.97(10) . 5_656 ? 
Hg3 Hg4 Hg5 84.15(13) 2 5_656 ? 
Hg2 Hg4 Hg5 68.85(12) 5_656 5_656 ? 
Hg5 Hg4 Hg5 117.61(19) 5_666 5_656 ? 
Hg1 Hg4 Hg2 75.40(11) . . ? 
Hg3 Hg4 Hg2 122.51(10) 2 . ? 
Hg2 Hg4 Hg2 82.34(11) 5_656 . ? 
Hg5 Hg4 Hg2 149.25(19) 5_666 . ? 
Hg5 Hg4 Hg2 57.39(9) 5_656 . ? 
Hg1 Hg4 Hg2 75.40(11) . 1_565 ? 
Hg3 Hg4 Hg2 122.51(10) 2 1_565 ? 
Hg2 Hg4 Hg2 82.34(11) 5_656 1_565 ? 
Hg5 Hg4 Hg2 57.39(9) 5_666 1_565 ? 
Hg5 Hg4 Hg2 149.25(19) 5_656 1_565 ? 
Hg2 Hg4 Hg2 109.65(18) . 1_565 ? 
Hg1 Hg4 K1 61.9(2) . 2 ? 
Hg3 Hg4 K1 60.2(2) 2 2 ? 
Hg2 Hg4 K1 134.92(17) 5_656 2 ? 
Hg5 Hg4 K1 143.9(3) 5_666 2 ? 
Hg5 Hg4 K1 67.3(2) 5_656 2 ? 
Hg2 Hg4 K1 65.8(2) . 2 ? 
Hg2 Hg4 K1 137.0(2) 1_565 2 ? 
Hg1 Hg4 K1 61.9(2) . 2_565 ? 
Hg3 Hg4 K1 60.2(2) 2 2_565 ? 
Hg2 Hg4 K1 134.92(17) 5_656 2_565 ? 
Hg5 Hg4 K1 67.3(2) 5_666 2_565 ? 
Hg5 Hg4 K1 143.9(3) 5_656 2_565 ? 
Hg2 Hg4 K1 137.0(2) . 2_565 ? 
Hg2 Hg4 K1 65.8(2) 1_565 2_565 ? 
K1 Hg4 K1 88.6(4) 2 2_565 ? 
Hg1 Hg4 K1 157.5(2) . 5_666 ? 
Hg3 Hg4 K1 62.6(2) 2 5_666 ? 
Hg2 Hg4 K1 61.9(2) 5_656 5_666 ? 
Hg5 Hg4 K1 60.14(10) 5_666 5_666 ? 
Hg5 Hg4 K1 60.14(10) 5_656 5_666 ? 
Hg2 Hg4 K1 115.55(13) . 5_666 ? 
Hg2 Hg4 K1 115.55(13) 1_565 5_666 ? 
K1 Hg4 K1 103.22(13) 2 5_666 ? 
K1 Hg4 K1 103.22(13) 2_565 5_666 ? 
Hg3 Hg5 Hg6 101.98(14) . 2_455 ? 
Hg3 Hg5 Hg2 126.98(19) . 5_656 ? 
Hg6 Hg5 Hg2 131.0(2) 2_455 5_656 ? 
Hg3 Hg5 Hg4 118.73(11) . 5_666 ? 
Hg6 Hg5 Hg4 95.10(15) 2_455 5_666 ? 
Hg2 Hg5 Hg4 63.68(10) 5_656 5_666 ? 
Hg3 Hg5 Hg4 118.73(11) . 5_656 ? 
Hg6 Hg5 Hg4 95.10(15) 2_455 5_656 ? 
Hg2 Hg5 Hg4 63.68(10) 5_656 5_656 ? 
Hg4 Hg5 Hg4 117.61(19) 5_666 5_656 ? 
Hg3 Hg5 Hg2 68.70(10) . . ? 
Hg6 Hg5 Hg2 126.22(7) 2_455 . ? 
Hg2 Hg5 Hg2 78.32(10) 5_656 . ? 
Hg4 Hg5 Hg2 136.90(16) 5_666 . ? 
Hg4 Hg5 Hg2 54.25(10) 5_656 . ? 
Hg3 Hg5 Hg2 68.70(10) . 1_565 ? 
Hg6 Hg5 Hg2 126.22(7) 2_455 1_565 ? 
Hg2 Hg5 Hg2 78.32(10) 5_656 1_565 ? 
Hg4 Hg5 Hg2 54.25(10) 5_666 1_565 ? 
Hg4 Hg5 Hg2 136.90(16) 5_656 1_565 ? 
Hg2 Hg5 Hg2 100.41(15) . 1_565 ? 
Hg3 Hg5 K1 62.0(2) . 1_545 ? 
Hg6 Hg5 K1 65.9(2) 2_455 1_545 ? 
Hg2 Hg5 K1 134.0(2) 5_656 1_545 ? 
Hg4 Hg5 K1 159.7(3) 5_666 1_545 ? 
Hg4 Hg5 K1 73.3(2) 5_656 1_545 ? 
Hg2 Hg5 K1 63.3(2) . 1_545 ? 
Hg2 Hg5 K1 130.7(3) 1_565 1_545 ? 
Hg3 Hg5 K1 62.0(2) . . ? 
Hg6 Hg5 K1 65.9(2) 2_455 . ? 
Hg2 Hg5 K1 134.0(2) 5_656 . ? 
Hg4 Hg5 K1 73.3(2) 5_666 . ? 
Hg4 Hg5 K1 159.7(3) 5_656 . ? 
Hg2 Hg5 K1 130.7(3) . . ? 
Hg2 Hg5 K1 63.3(2) 1_565 . ? 
K1 Hg5 K1 91.5(4) 1_545 . ? 
Hg3 Hg5 K1 166.5(3) . 6_656 ? 
Hg6 Hg5 K1 64.5(3) 2_455 6_656 ? 
Hg2 Hg5 K1 66.5(3) 5_656 6_656 ? 
Hg4 Hg5 K1 65.02(14) 5_666 6_656 ? 
Hg4 Hg5 K1 65.02(14) 5_656 6_656 ? 
Hg2 Hg5 K1 118.44(15) . 6_656 ? 
Hg2 Hg5 K1 118.44(15) 1_565 6_656 ? 
K1 Hg5 K1 109.6(2) 1_545 6_656 ? 
K1 Hg5 K1 109.6(2) . 6_656 ? 
Hg1 Hg6 Hg2 117.44(17) . 5_655 ? 
Hg1 Hg6 Hg5 105.83(15) . 2 ? 
Hg2 Hg6 Hg5 136.74(17) 5_655 2 ? 
Hg1 Hg6 Hg3 119.75(8) . 5_655 ? 
Hg2 Hg6 Hg3 73.97(11) 5_655 5_655 ? 
Hg5 Hg6 Hg3 85.19(12) 2 5_655 ? 
Hg1 Hg6 Hg3 119.75(8) . 5_665 ? 
Hg2 Hg6 Hg3 73.97(11) 5_655 5_665 ? 
Hg5 Hg6 Hg3 85.19(12) 2 5_665 ? 
Hg3 Hg6 Hg3 120.11(16) 5_655 5_665 ? 
Hg1 Hg6 Hg1 69.95(10) . 5_655 ? 
Hg2 Hg6 Hg1 74.54(10) 5_655 5_655 ? 
Hg5 Hg6 Hg1 123.63(8) 2 5_655 ? 
Hg3 Hg6 Hg1 56.23(9) 5_655 5_655 ? 
Hg3 Hg6 Hg1 147.68(16) 5_665 5_655 ? 
Hg1 Hg6 Hg1 69.95(10) . 5_665 ? 
Hg2 Hg6 Hg1 74.54(10) 5_655 5_665 ? 
Hg5 Hg6 Hg1 123.63(8) 2 5_665 ? 
Hg3 Hg6 Hg1 147.68(16) 5_655 5_665 ? 
Hg3 Hg6 Hg1 56.23(9) 5_665 5_665 ? 
Hg1 Hg6 Hg1 107.88(15) 5_655 5_665 ? 
Hg1 Hg6 K1 64.0(3) . 2_565 ? 
Hg2 Hg6 K1 132.81(17) 5_655 2_565 ? 
Hg5 Hg6 K1 66.5(3) 2 2_565 ? 
Hg3 Hg6 K1 150.5(2) 5_655 2_565 ? 
Hg3 Hg6 K1 67.8(2) 5_665 2_565 ? 
Hg1 Hg6 K1 133.6(3) 5_655 2_565 ? 
Hg1 Hg6 K1 61.6(2) 5_665 2_565 ? 
Hg1 Hg6 K1 64.0(3) . 2 ? 
Hg2 Hg6 K1 132.81(17) 5_655 2 ? 
Hg5 Hg6 K1 66.5(3) 2 2 ? 
Hg3 Hg6 K1 67.8(2) 5_655 2 ? 
Hg3 Hg6 K1 150.5(2) 5_665 2 ? 
Hg1 Hg6 K1 61.6(2) 5_655 2 ? 
Hg1 Hg6 K1 133.6(3) 5_665 2 ? 
K1 Hg6 K1 92.1(3) 2_565 2 ? 
Hg1 Hg6 K1 175.2(3) . 5_665 ? 
Hg2 Hg6 K1 67.3(3) 5_655 5_665 ? 
Hg5 Hg6 K1 69.4(3) 2 5_665 ? 
Hg3 Hg6 K1 60.65(8) 5_655 5_665 ? 
Hg3 Hg6 K1 60.65(8) 5_665 5_665 ? 
Hg1 Hg6 K1 112.43(15) 5_655 5_665 ? 
Hg1 Hg6 K1 112.43(15) 5_665 5_665 ? 
K1 Hg6 K1 113.08(13) 2_565 5_665 ? 
K1 Hg6 K1 113.08(13) 2 5_665 ? 
Hg1 Hg6 K1 56.2(2) . 6_655 ? 
Hg2 Hg6 K1 61.2(2) 5_655 6_655 ? 
Hg5 Hg6 K1 162.0(2) 2 6_655 ? 
Hg3 Hg6 K1 103.39(14) 5_655 6_655 ? 
Hg3 Hg6 K1 103.39(14) 5_665 6_655 ? 
Hg1 Hg6 K1 53.96(7) 5_655 6_655 ? 
Hg1 Hg6 K1 53.96(7) 5_665 6_655 ? 
K1 Hg6 K1 101.7(3) 2_565 6_655 ? 
K1 Hg6 K1 101.7(3) 2 6_655 ? 
K1 Hg6 K1 128.59(19) 5_665 6_655 ? 
Hg3 K1 Hg3 99.5(4) 1_565 . ? 
Hg3 K1 Hg1 156.5(5) 1_565 2_455 ? 
Hg3 K1 Hg1 76.93(11) . 2_455 ? 
Hg3 K1 Hg1 76.93(11) 1_565 2_465 ? 
Hg3 K1 Hg1 156.5(5) . 2_465 ? 
Hg1 K1 Hg1 97.0(4) 2_455 2_465 ? 
Hg3 K1 Hg1 130.15(18) 1_565 6_666 ? 
Hg3 K1 Hg1 130.15(18) . 6_666 ? 
Hg1 K1 Hg1 59.6(2) 2_455 6_666 ? 
Hg1 K1 Hg1 59.6(2) 2_465 6_666 ? 
Hg3 K1 Hg6 79.46(12) 1_565 2_465 ? 
Hg3 K1 Hg6 156.3(5) . 2_465 ? 
Hg1 K1 Hg6 113.2(4) 2_455 2_465 ? 
Hg1 K1 Hg6 46.73(13) 2_465 2_465 ? 
Hg1 K1 Hg6 53.63(19) 6_666 2_465 ? 
Hg3 K1 Hg6 156.3(5) 1_565 2_455 ? 
Hg3 K1 Hg6 79.46(12) . 2_455 ? 
Hg1 K1 Hg6 46.73(13) 2_455 2_455 ? 
Hg1 K1 Hg6 113.2(4) 2_465 2_455 ? 
Hg1 K1 Hg6 53.63(19) 6_666 2_455 ? 
Hg6 K1 Hg6 92.1(3) 2_465 2_455 ? 
Hg3 K1 Hg5 47.83(16) 1_565 1_565 ? 
Hg3 K1 Hg5 115.0(4) . 1_565 ? 
Hg1 K1 Hg5 154.4(5) 2_455 1_565 ? 
Hg1 K1 Hg5 80.13(12) 2_465 1_565 ? 
Hg1 K1 Hg5 98.4(3) 6_666 1_565 ? 
Hg6 K1 Hg5 47.52(16) 2_465 1_565 ? 
Hg6 K1 Hg5 110.9(4) 2_455 1_565 ? 
Hg3 K1 Hg5 115.0(4) 1_565 . ? 
Hg3 K1 Hg5 47.83(16) . . ? 
Hg1 K1 Hg5 80.13(12) 2_455 . ? 
Hg1 K1 Hg5 154.4(5) 2_465 . ? 
Hg1 K1 Hg5 98.4(3) 6_666 . ? 
Hg6 K1 Hg5 110.9(4) 2_465 . ? 
Hg6 K1 Hg5 47.52(16) 2_455 . ? 
Hg5 K1 Hg5 91.5(4) 1_565 . ? 
Hg3 K1 Hg6 50.14(19) 1_565 5_665 ? 
Hg3 K1 Hg6 50.14(19) . 5_665 ? 
Hg1 K1 Hg6 118.7(3) 2_455 5_665 ? 
Hg1 K1 Hg6 118.7(3) 2_465 5_665 ? 
Hg1 K1 Hg6 176.5(5) 6_666 5_665 ? 
Hg6 K1 Hg6 127.9(3) 2_465 5_665 ? 
Hg6 K1 Hg6 127.9(3) 2_455 5_665 ? 
Hg5 K1 Hg6 84.0(3) 1_565 5_665 ? 
Hg5 K1 Hg6 84.0(3) . 5_665 ? 
Hg3 K1 Hg2 59.9(2) 1_565 1_565 ? 
Hg3 K1 Hg2 59.9(2) . 1_565 ? 
Hg1 K1 Hg2 131.4(2) 2_455 1_565 ? 
Hg1 K1 Hg2 131.4(2) 2_465 1_565 ? 
Hg1 K1 Hg2 137.0(5) 6_666 1_565 ? 
Hg6 K1 Hg2 100.8(3) 2_465 1_565 ? 
Hg6 K1 Hg2 100.8(3) 2_455 1_565 ? 
Hg5 K1 Hg2 55.1(2) 1_565 1_565 ? 
Hg5 K1 Hg2 55.1(2) . 1_565 ? 
Hg6 K1 Hg2 46.5(2) 5_665 1_565 ? 
Hg3 K1 Hg3 113.6(3) 1_565 6_666 ? 
Hg3 K1 Hg3 113.6(3) . 6_666 ? 
Hg1 K1 Hg3 88.6(3) 2_455 6_666 ? 
Hg1 K1 Hg3 88.6(3) 2_465 6_666 ? 
Hg1 K1 Hg3 47.7(2) 6_666 6_666 ? 
Hg6 K1 Hg3 48.26(18) 2_465 6_666 ? 
Hg6 K1 Hg3 48.26(18) 2_455 6_666 ? 
Hg5 K1 Hg3 66.0(3) 1_565 6_666 ? 
Hg5 K1 Hg3 66.0(3) . 6_666 ? 
Hg6 K1 Hg3 135.7(5) 5_665 6_666 ? 
Hg2 K1 Hg3 89.2(4) 1_565 6_666 ? 
Hg3 K1 Hg4 113.7(4) 1_565 2_455 ? 
Hg3 K1 Hg4 48.39(15) . 2_455 ? 
Hg1 K1 Hg4 46.93(16) 2_455 2_455 ? 
Hg1 K1 Hg4 111.3(5) 2_465 2_455 ? 
Hg1 K1 Hg4 104.5(3) 6_666 2_455 ? 
Hg6 K1 Hg4 153.2(5) 2_465 2_455 ? 
Hg6 K1 Hg4 83.56(13) 2_455 2_455 ? 
Hg5 K1 Hg4 157.1(4) 1_565 2_455 ? 
Hg5 K1 Hg4 85.46(11) . 2_455 ? 
Hg6 K1 Hg4 73.1(2) 5_665 2_455 ? 
Hg2 K1 Hg4 106.0(3) 1_565 2_455 ? 
Hg3 K1 Hg4 131.7(2) 6_666 2_455 ? 
Hg3 K1 Hg4 48.39(15) 1_565 2_465 ? 
Hg3 K1 Hg4 113.7(4) . 2_465 ? 
Hg1 K1 Hg4 111.3(5) 2_455 2_465 ? 
Hg1 K1 Hg4 46.93(16) 2_465 2_465 ? 
Hg1 K1 Hg4 104.5(3) 6_666 2_465 ? 
Hg6 K1 Hg4 83.56(13) 2_465 2_465 ? 
Hg6 K1 Hg4 153.2(5) 2_455 2_465 ? 
Hg5 K1 Hg4 85.46(11) 1_565 2_465 ? 
Hg5 K1 Hg4 157.1(4) . 2_465 ? 
Hg6 K1 Hg4 73.1(2) 5_665 2_465 ? 
Hg2 K1 Hg4 106.0(3) 1_565 2_465 ? 
Hg3 K1 Hg4 131.7(2) 6_666 2_465 ? 
Hg4 K1 Hg4 88.6(4) 2_455 2_465 ? 
Hg3 K1 Hg2 96.5(3) 1_565 2_455 ? 
Hg3 K1 Hg2 96.5(3) . 2_455 ? 
Hg1 K1 Hg2 61.4(3) 2_455 2_455 ? 
Hg1 K1 Hg2 61.4(3) 2_465 2_455 ? 
Hg1 K1 Hg2 83.9(4) 6_666 2_455 ? 
Hg6 K1 Hg2 107.2(3) 2_465 2_455 ? 
Hg6 K1 Hg2 107.2(3) 2_455 2_455 ? 
Hg5 K1 Hg2 133.9(2) 1_565 2_455 ? 
Hg5 K1 Hg2 133.9(2) . 2_455 ? 
Hg6 K1 Hg2 92.6(3) 5_665 2_455 ? 
Hg2 K1 Hg2 139.1(4) 1_565 2_455 ? 
Hg3 K1 Hg2 131.7(4) 6_666 2_455 ? 
Hg4 K1 Hg2 50.2(2) 2_455 2_455 ? 
Hg4 K1 Hg2 50.2(2) 2_465 2_455 ? 
Hg3 K1 Hg5 67.4(2) 1_565 6_665 ? 
Hg3 K1 Hg5 67.4(2) . 6_665 ? 
Hg1 K1 Hg5 90.2(3) 2_455 6_665 ? 
Hg1 K1 Hg5 90.2(3) 2_465 6_665 ? 
Hg1 K1 Hg5 130.4(5) 6_666 6_665 ? 
Hg6 K1 Hg5 131.2(2) 2_465 6_665 ? 
Hg6 K1 Hg5 131.2(2) 2_455 6_665 ? 
Hg5 K1 Hg5 115.1(3) 1_565 6_665 ? 
Hg5 K1 Hg5 115.1(3) . 6_665 ? 
Hg6 K1 Hg5 46.10(19) 5_665 6_665 ? 
Hg2 K1 Hg5 92.6(3) 1_565 6_665 ? 
Hg3 K1 Hg5 178.2(5) 6_666 6_665 ? 
Hg4 K1 Hg5 47.71(18) 2_455 6_665 ? 
Hg4 K1 Hg5 47.71(18) 2_465 6_665 ? 
Hg2 K1 Hg5 46.5(2) 2_455 6_665 ? 
Hg3 K1 Hg4 86.0(3) 1_565 5_666 ? 
Hg3 K1 Hg4 86.0(3) . 5_666 ? 
Hg1 K1 Hg4 116.5(3) 2_455 5_666 ? 
Hg1 K1 Hg4 116.5(3) 2_465 5_666 ? 
Hg1 K1 Hg4 92.2(3) 6_666 5_666 ? 
Hg6 K1 Hg4 70.3(3) 2_465 5_666 ? 
Hg6 K1 Hg4 70.3(3) 2_455 5_666 ? 
Hg5 K1 Hg4 46.6(2) 1_565 5_666 ? 
Hg5 K1 Hg4 46.6(2) . 5_666 ? 
Hg6 K1 Hg4 91.2(4) 5_665 5_666 ? 
Hg2 K1 Hg4 44.8(2) 1_565 5_666 ? 
Hg3 K1 Hg4 44.5(2) 6_666 5_666 ? 
Hg4 K1 Hg4 131.4(2) 2_455 5_666 ? 
Hg4 K1 Hg4 131.4(2) 2_465 5_666 ? 
Hg2 K1 Hg4 176.1(4) 2_455 5_666 ? 
Hg5 K1 Hg4 137.3(4) 6_665 5_666 ? 
Hg3 K1 Hg6 120.8(3) 1_565 6_666 ? 
Hg3 K1 Hg6 120.8(3) . 6_666 ? 
Hg1 K1 Hg6 48.5(2) 2_455 6_666 ? 
Hg1 K1 Hg6 48.5(2) 2_465 6_666 ? 
Hg1 K1 Hg6 41.66(18) 6_666 6_666 ? 
Hg6 K1 Hg6 78.3(3) 2_465 6_666 ? 
Hg6 K1 Hg6 78.3(3) 2_455 6_666 ? 
Hg5 K1 Hg6 124.2(3) 1_565 6_666 ? 
Hg5 K1 Hg6 124.2(3) . 6_666 ? 
Hg6 K1 Hg6 134.9(4) 5_665 6_666 ? 
Hg2 K1 Hg6 178.6(4) 1_565 6_666 ? 
Hg3 K1 Hg6 89.4(3) 6_666 6_666 ? 
Hg4 K1 Hg6 75.0(3) 2_455 6_666 ? 
Hg4 K1 Hg6 75.0(3) 2_465 6_666 ? 
Hg2 K1 Hg6 42.25(19) 2_455 6_666 ? 
Hg5 K1 Hg6 88.8(3) 6_665 6_666 ? 
Hg4 K1 Hg6 133.9(4) 5_666 6_666 ? 
Hg3 K1 K1 40.27(19) 1_565 1_565 ? 
Hg3 K1 K1 139.73(18) . 1_565 ? 
Hg1 K1 K1 138.5(2) 2_455 1_565 ? 
Hg1 K1 K1 41.5(2) 2_465 1_565 ? 
Hg1 K1 K1 90.0 6_666 1_565 ? 
Hg6 K1 K1 43.95(16) 2_465 1_565 ? 
Hg6 K1 K1 136.05(16) 2_455 1_565 ? 
Hg5 K1 K1 44.2(2) 1_565 1_565 ? 
Hg5 K1 K1 135.8(2) . 1_565 ? 
Hg6 K1 K1 90.000(1) 5_665 1_565 ? 
Hg2 K1 K1 90.000(1) 1_565 1_565 ? 
Hg3 K1 K1 90.0 6_666 1_565 ? 
Hg4 K1 K1 134.28(18) 2_455 1_565 ? 
Hg4 K1 K1 45.72(18) 2_465 1_565 ? 
Hg2 K1 K1 90.0 2_455 1_565 ? 
Hg5 K1 K1 90.0 6_665 1_565 ? 
Hg4 K1 K1 90.000(1) 5_666 1_565 ? 
Hg6 K1 K1 90.0 6_666 1_565 ? 
Hg3 K1 K1 139.73(19) 1_565 1_545 ? 
Hg3 K1 K1 40.27(19) . 1_545 ? 
Hg1 K1 K1 41.5(2) 2_455 1_545 ? 
Hg1 K1 K1 138.5(2) 2_465 1_545 ? 
Hg1 K1 K1 90.000(1) 6_666 1_545 ? 
Hg6 K1 K1 136.05(16) 2_465 1_545 ? 
Hg6 K1 K1 43.95(16) 2_455 1_545 ? 
Hg5 K1 K1 135.8(2) 1_565 1_545 ? 
Hg5 K1 K1 44.2(2) . 1_545 ? 
Hg6 K1 K1 90.0 5_665 1_545 ? 
Hg2 K1 K1 90.0 1_565 1_545 ? 
Hg3 K1 K1 90.000(1) 6_666 1_545 ? 
Hg4 K1 K1 45.72(18) 2_455 1_545 ? 
Hg4 K1 K1 134.28(18) 2_465 1_545 ? 
Hg2 K1 K1 90.000(1) 2_455 1_545 ? 
Hg5 K1 K1 90.0 6_665 1_545 ? 
Hg4 K1 K1 90.0 5_666 1_545 ? 
Hg6 K1 K1 90.000(1) 6_666 1_545 ? 
K1 K1 K1 180.0(7) 1_565 1_545 ? 
 
_diffrn_measured_fraction_theta_max    0.892 
_diffrn_reflns_theta_full              22.50 
_diffrn_measured_fraction_theta_full   0.892 
_refine_diff_density_max    3.656 
_refine_diff_density_min   -4.047 
_refine_diff_density_rms    0.856 
