 
data_mo_Wei456a_0m 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ru0.64 Sb2.36 Zr5' 
_chemical_formula_weight          808.06 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sb'  'Sb'  -0.5866   1.5461 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       tetragonal 
_space_group_IT_number            140 
_space_group_name_H-M_alt         'I 4/m c m' 
_space_group_name_Hall            '-I 4 2c' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-y, x, z' 
 'y, -x, z' 
 '-x, y, -z+1/2' 
 'x, -y, -z+1/2' 
 'y, x, -z+1/2' 
 '-y, -x, -z+1/2' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-y+1/2, x+1/2, z+1/2' 
 'y+1/2, -x+1/2, z+1/2' 
 '-x+1/2, y+1/2, -z+1' 
 'x+1/2, -y+1/2, -z+1' 
 'y+1/2, x+1/2, -z+1' 
 '-y+1/2, -x+1/2, -z+1' 
 '-x, -y, -z' 
 'x, y, -z' 
 'y, -x, -z' 
 '-y, x, -z' 
 'x, -y, z-1/2' 
 '-x, y, z-1/2' 
 '-y, -x, z-1/2' 
 'y, x, z-1/2' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x+1/2, y+1/2, -z+1/2' 
 'y+1/2, -x+1/2, -z+1/2' 
 '-y+1/2, x+1/2, -z+1/2' 
 'x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, z' 
 '-y+1/2, -x+1/2, z' 
 'y+1/2, x+1/2, z' 
  
_cell_length_a                    11.083(3) 
_cell_length_b                    11.083(3) 
_cell_length_c                    5.5752(17) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      684.8(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     301(2) 
_cell_measurement_reflns_used     3221 
_cell_measurement_theta_min       2.60 
_cell_measurement_theta_max       29.50 
  
_exptl_crystal_description        Irregular 
_exptl_crystal_colour             Metallic 
_exptl_crystal_density_meas       None 
_exptl_crystal_density_method     'Not measured' 
_exptl_crystal_density_diffrn     7.838 
_exptl_crystal_F_000              1394 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.020 
_exptl_crystal_size_mid           0.015 
_exptl_crystal_size_min           0.005 
_exptl_absorpt_coefficient_mu     17.696 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    Multi-scan 
_exptl_absorpt_correction_T_min   0.6270 
_exptl_absorpt_correction_T_max   0.7459 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       301(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             5685 
_diffrn_reflns_av_unetI/netI      0.0108 
_diffrn_reflns_av_R_equivalents   0.0271 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -7 
_diffrn_reflns_limit_l_max        7 
_diffrn_reflns_theta_min          3.677 
_diffrn_reflns_theta_max          29.576 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.996 
_diffrn_measured_fraction_theta_full  0.995 
_diffrn_reflns_Laue_measured_fraction_max    0.996 
_diffrn_reflns_Laue_measured_fraction_full   0.995 
_diffrn_reflns_point_group_measured_fraction_max   0.996 
_diffrn_reflns_point_group_measured_fraction_full  0.995 
_reflns_number_total              284 
_reflns_number_gt                 263 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 ? 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0046P)²+2.6691P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     undef 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          284 
_refine_ls_number_parameters      16 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0121 
_refine_ls_R_factor_gt            0.0100 
_refine_ls_wR_factor_ref          0.0198 
_refine_ls_wR_factor_gt           0.0195 
_refine_ls_goodness_of_fit_ref    1.175 
_refine_ls_restrained_S_all       1.175 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sb1 Sb 0.33683(2) 0.16317(2) 0.5000 0.00794(8) Uani 1 4 d S T P . . 
Ru2 Ru 0.0000 0.0000 0.2500 0.01061(15) Uani 0.642(13) 8 d S T P . . 
Sb2 Sb 0.0000 0.0000 0.2500 0.01061(15) Uani 0.358(13) 8 d S T P . . 
Zr3 Zr 0.07604(3) 0.21414(3) 0.5000 0.00845(8) Uani 1 2 d S T P . . 
Zr4 Zr 0.5000 0.0000 0.2500 0.00787(12) Uani 1 8 d S T P . . 
  
  
_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 
Sb1 Zr4 2.9126(7) 17_656 ? 
Sb1 Zr4 2.9126(7) . ? 
Sb1 Zr3 2.9450(9) 31 ? 
Sb1 Zr3 2.9450(9) . ? 
Sb1 Zr3 2.9795(9) 29 ? 
Sb1 Zr3 2.9795(9) 19_556 ? 
Sb1 Zr3 3.2484(8) 25_556 ? 
Sb1 Zr3 3.2484(8) 7 ? 
Sb1 Zr3 3.2484(8) 7_556 ? 
Sb1 Zr3 3.2484(8) 25 ? 
Ru2 Sb2 2.7876(9) 17_556 ? 
Ru2 Sb2 2.7876(9) 17 ? 
Ru2 Ru2 2.7876(9) 17 ? 
Ru2 Ru2 2.7876(9) 17_556 ? 
Ru2 Zr3 2.8784(7) . ? 
Ru2 Zr3 2.8784(7) 23 ? 
Ru2 Zr3 2.8784(7) 19_556 ? 
Ru2 Zr3 2.8784(7) 21 ? 
Ru2 Zr3 2.8784(7) 17_556 ? 
Ru2 Zr3 2.8784(7) 7 ? 
Ru2 Zr3 2.8784(7) 5 ? 
Ru2 Zr3 2.8784(7) 3 ? 
Zr3 Sb2 2.8784(7) 17_556 ? 
Zr3 Ru2 2.8784(7) 17_556 ? 
Zr3 Sb1 2.9795(9) 3 ? 
Zr3 Sb1 3.2484(8) 25_556 ? 
Zr3 Sb1 3.2484(8) 25 ? 
Zr3 Zr3 3.2576(8) 5 ? 
Zr3 Zr3 3.2576(8) 5_556 ? 
Zr3 Zr3 3.2886(11) 31 ? 
Zr3 Zr3 3.5293(9) 7_556 ? 
Zr4 Zr4 2.7876(9) 17_656 ? 
Zr4 Zr4 2.7876(9) 17_655 ? 
Zr4 Sb1 2.9126(7) 11_544 ? 
Zr4 Sb1 2.9126(7) 27 ? 
Zr4 Sb1 2.9126(7) 17_656 ? 
Zr4 Zr3 3.5623(9) 29 ? 
Zr4 Zr3 3.5623(9) 3_655 ? 
Zr4 Zr3 3.5623(9) 9_544 ? 
Zr4 Zr3 3.5623(9) 7 ? 
Zr4 Zr3 3.5623(9) 13_545 ? 
Zr4 Zr3 3.5623(9) 19_556 ? 
  
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 
Zr4 Sb1 Zr4 57.18(2) 17_656 . ? 
Zr4 Sb1 Zr3 136.757(8) 17_656 31 ? 
Zr4 Sb1 Zr3 136.757(8) . 31 ? 
Zr4 Sb1 Zr3 136.757(8) 17_656 . ? 
Zr4 Sb1 Zr3 136.757(8) . . ? 
Zr3 Sb1 Zr3 67.882(13) 31 . ? 
Zr4 Sb1 Zr3 74.389(7) 17_656 29 ? 
Zr4 Sb1 Zr3 74.389(7) . 29 ? 
Zr3 Sb1 Zr3 73.907(12) 31 29 ? 
Zr3 Sb1 Zr3 141.788(8) . 29 ? 
Zr4 Sb1 Zr3 74.389(7) 17_656 19_556 ? 
Zr4 Sb1 Zr3 74.389(7) . 19_556 ? 
Zr3 Sb1 Zr3 141.787(8) 31 19_556 ? 
Zr3 Sb1 Zr3 73.906(12) . 19_556 ? 
Zr3 Sb1 Zr3 144.306(16) 29 19_556 ? 
Zr4 Sb1 Zr3 70.407(14) 17_656 25_556 ? 
Zr4 Sb1 Zr3 119.078(13) . 25_556 ? 
Zr3 Sb1 Zr3 69.280(10) 31 25_556 ? 
Zr3 Sb1 Zr3 102.207(9) . 25_556 ? 
Zr3 Sb1 Zr3 62.901(11) 29 25_556 ? 
Zr3 Sb1 Zr3 120.538(12) 19_556 25_556 ? 
Zr4 Sb1 Zr3 119.078(13) 17_656 7 ? 
Zr4 Sb1 Zr3 70.407(14) . 7 ? 
Zr3 Sb1 Zr3 102.207(9) 31 7 ? 
Zr3 Sb1 Zr3 69.280(10) . 7 ? 
Zr3 Sb1 Zr3 120.538(12) 29 7 ? 
Zr3 Sb1 Zr3 62.901(11) 19_556 7 ? 
Zr3 Sb1 Zr3 170.156(15) 25_556 7 ? 
Zr4 Sb1 Zr3 70.407(14) 17_656 7_556 ? 
Zr4 Sb1 Zr3 119.078(13) . 7_556 ? 
Zr3 Sb1 Zr3 102.207(9) 31 7_556 ? 
Zr3 Sb1 Zr3 69.280(10) . 7_556 ? 
Zr3 Sb1 Zr3 120.538(12) 29 7_556 ? 
Zr3 Sb1 Zr3 62.901(11) 19_556 7_556 ? 
Zr3 Sb1 Zr3 60.82(2) 25_556 7_556 ? 
Zr3 Sb1 Zr3 118.22(2) 7 7_556 ? 
Zr4 Sb1 Zr3 119.078(13) 17_656 25 ? 
Zr4 Sb1 Zr3 70.407(14) . 25 ? 
Zr3 Sb1 Zr3 69.280(10) 31 25 ? 
Zr3 Sb1 Zr3 102.207(9) . 25 ? 
Zr3 Sb1 Zr3 62.901(11) 29 25 ? 
Zr3 Sb1 Zr3 120.538(12) 19_556 25 ? 
Zr3 Sb1 Zr3 118.22(2) 25_556 25 ? 
Zr3 Sb1 Zr3 60.82(2) 7 25 ? 
Zr3 Sb1 Zr3 170.156(15) 7_556 25 ? 
Sb2 Ru2 Sb2 180.0 17_556 17 ? 
Sb2 Ru2 Ru2 180.0 17_556 17 ? 
Sb2 Ru2 Ru2 0.0 17 17 ? 
Sb2 Ru2 Ru2 0.0 17_556 17_556 ? 
Sb2 Ru2 Ru2 180.0 17 17_556 ? 
Ru2 Ru2 Ru2 180.0 17 17_556 ? 
Sb2 Ru2 Zr3 61.038(11) 17_556 . ? 
Sb2 Ru2 Zr3 118.962(11) 17 . ? 
Ru2 Ru2 Zr3 118.962(11) 17 . ? 
Ru2 Ru2 Zr3 61.038(11) 17_556 . ? 
Sb2 Ru2 Zr3 118.961(11) 17_556 23 ? 
Sb2 Ru2 Zr3 61.039(11) 17 23 ? 
Ru2 Ru2 Zr3 61.039(11) 17 23 ? 
Ru2 Ru2 Zr3 118.961(11) 17_556 23 ? 
Zr3 Ru2 Zr3 135.830(12) . 23 ? 
Sb2 Ru2 Zr3 61.039(11) 17_556 19_556 ? 
Sb2 Ru2 Zr3 118.961(11) 17 19_556 ? 
Ru2 Ru2 Zr3 118.961(11) 17 19_556 ? 
Ru2 Ru2 Zr3 61.039(11) 17_556 19_556 ? 
Zr3 Ru2 Zr3 76.439(9) . 19_556 ? 
Zr3 Ru2 Zr3 145.951(12) 23 19_556 ? 
Sb2 Ru2 Zr3 118.961(11) 17_556 21 ? 
Sb2 Ru2 Zr3 61.039(11) 17 21 ? 
Ru2 Ru2 Zr3 61.039(11) 17 21 ? 
Ru2 Ru2 Zr3 118.961(11) 17_556 21 ? 
Zr3 Ru2 Zr3 145.951(12) . 21 ? 
Zr3 Ru2 Zr3 76.440(9) 23 21 ? 
Zr3 Ru2 Zr3 75.621(17) 19_556 21 ? 
Sb2 Ru2 Zr3 61.039(10) 17_556 17_556 ? 
Sb2 Ru2 Zr3 118.961(10) 17 17_556 ? 
Ru2 Ru2 Zr3 118.961(10) 17 17_556 ? 
Ru2 Ru2 Zr3 61.039(10) 17_556 17_556 ? 
Zr3 Ru2 Zr3 122.08(2) . 17_556 ? 
Zr3 Ru2 Zr3 75.621(18) 23 17_556 ? 
Zr3 Ru2 Zr3 76.440(9) 19_556 17_556 ? 
Zr3 Ru2 Zr3 68.923(18) 21 17_556 ? 
Sb2 Ru2 Zr3 118.961(10) 17_556 7 ? 
Sb2 Ru2 Zr3 61.039(10) 17 7 ? 
Ru2 Ru2 Zr3 61.039(10) 17 7 ? 
Ru2 Ru2 Zr3 118.961(10) 17_556 7 ? 
Zr3 Ru2 Zr3 75.621(18) . 7 ? 
Zr3 Ru2 Zr3 122.08(2) 23 7 ? 
Zr3 Ru2 Zr3 68.923(18) 19_556 7 ? 
Zr3 Ru2 Zr3 76.440(9) 21 7 ? 
Zr3 Ru2 Zr3 135.830(12) 17_556 7 ? 
Sb2 Ru2 Zr3 118.961(11) 17_556 5 ? 
Sb2 Ru2 Zr3 61.039(10) 17 5 ? 
Ru2 Ru2 Zr3 61.039(10) 17 5 ? 
Ru2 Ru2 Zr3 118.961(11) 17_556 5 ? 
Zr3 Ru2 Zr3 68.924(18) . 5 ? 
Zr3 Ru2 Zr3 76.440(9) 23 5 ? 
Zr3 Ru2 Zr3 135.830(12) 19_556 5 ? 
Zr3 Ru2 Zr3 122.08(2) 21 5 ? 
Zr3 Ru2 Zr3 145.951(12) 17_556 5 ? 
Zr3 Ru2 Zr3 76.440(9) 7 5 ? 
Sb2 Ru2 Zr3 61.039(10) 17_556 3 ? 
Sb2 Ru2 Zr3 118.961(11) 17 3 ? 
Ru2 Ru2 Zr3 118.961(11) 17 3 ? 
Ru2 Ru2 Zr3 61.039(10) 17_556 3 ? 
Zr3 Ru2 Zr3 76.440(9) . 3 ? 
Zr3 Ru2 Zr3 68.923(18) 23 3 ? 
Zr3 Ru2 Zr3 122.08(2) 19_556 3 ? 
Zr3 Ru2 Zr3 135.830(12) 21 3 ? 
Zr3 Ru2 Zr3 76.440(9) 17_556 3 ? 
Zr3 Ru2 Zr3 145.951(12) 7 3 ? 
Zr3 Ru2 Zr3 75.621(18) 5 3 ? 
Ru2 Zr3 Sb2 57.92(2) . 17_556 ? 
Ru2 Zr3 Ru2 57.92(2) . 17_556 ? 
Sb2 Zr3 Ru2 0.0 17_556 17_556 ? 
Ru2 Zr3 Sb1 97.423(8) . . ? 
Sb2 Zr3 Sb1 97.423(8) 17_556 . ? 
Ru2 Zr3 Sb1 97.423(8) 17_556 . ? 
Ru2 Zr3 Sb1 96.648(9) . 3 ? 
Sb2 Zr3 Sb1 96.648(9) 17_556 3 ? 
Ru2 Zr3 Sb1 96.648(9) 17_556 3 ? 
Sb1 Zr3 Sb1 163.905(12) . 3 ? 
Ru2 Zr3 Sb1 147.963(8) . 25_556 ? 
Sb2 Zr3 Sb1 90.95(2) 17_556 25_556 ? 
Ru2 Zr3 Sb1 90.95(2) 17_556 25_556 ? 
Sb1 Zr3 Sb1 77.792(9) . 25_556 ? 
Sb1 Zr3 Sb1 94.213(10) 3 25_556 ? 
Ru2 Zr3 Sb1 90.95(2) . 25 ? 
Sb2 Zr3 Sb1 147.963(8) 17_556 25 ? 
Ru2 Zr3 Sb1 147.963(8) 17_556 25 ? 
Sb1 Zr3 Sb1 77.793(9) . 25 ? 
Sb1 Zr3 Sb1 94.213(10) 3 25 ? 
Sb1 Zr3 Sb1 118.22(2) 25_556 25 ? 
Ru2 Zr3 Zr3 55.539(9) . 5 ? 
Sb2 Zr3 Zr3 105.242(17) 17_556 5 ? 
Ru2 Zr3 Zr3 105.242(17) 17_556 5 ? 
Sb1 Zr3 Zr3 120.518(14) . 5 ? 
Sb1 Zr3 Zr3 62.587(12) 3 5 ? 
Sb1 Zr3 Zr3 152.641(12) 25_556 5 ? 
Sb1 Zr3 Zr3 54.511(18) 25 5 ? 
Ru2 Zr3 Zr3 105.242(16) . 5_556 ? 
Sb2 Zr3 Zr3 55.539(9) 17_556 5_556 ? 
Ru2 Zr3 Zr3 55.539(9) 17_556 5_556 ? 
Sb1 Zr3 Zr3 120.518(13) . 5_556 ? 
Sb1 Zr3 Zr3 62.587(12) 3 5_556 ? 
Sb1 Zr3 Zr3 54.511(18) 25_556 5_556 ? 
Sb1 Zr3 Zr3 152.641(13) 25 5_556 ? 
Zr3 Zr3 Zr3 117.68(3) 5 5_556 ? 
Ru2 Zr3 Zr3 142.189(9) . 31 ? 
Sb2 Zr3 Zr3 142.189(8) 17_556 31 ? 
Ru2 Zr3 Zr3 142.189(8) 17_556 31 ? 
Sb1 Zr3 Zr3 56.059(6) . 31 ? 
Sb1 Zr3 Zr3 107.846(8) 3 31 ? 
Sb1 Zr3 Zr3 59.590(11) 25_556 31 ? 
Sb1 Zr3 Zr3 59.590(12) 25 31 ? 
Zr3 Zr3 Zr3 111.460(9) 5 31 ? 
Zr3 Zr3 Zr3 111.460(9) 5_556 31 ? 
Ru2 Zr3 Zr3 98.736(17) . 7_556 ? 
Sb2 Zr3 Zr3 52.190(9) 17_556 7_556 ? 
Ru2 Zr3 Zr3 52.190(9) 17_556 7_556 ? 
Sb1 Zr3 Zr3 59.416(11) . 7_556 ? 
Sb1 Zr3 Zr3 125.717(12) 3 7_556 ? 
Sb1 Zr3 Zr3 51.303(17) 25_556 7_556 ? 
Sb1 Zr3 Zr3 136.922(16) 25 7_556 ? 
Zr3 Zr3 Zr3 154.197(8) 5 7_556 ? 
Zr3 Zr3 Zr3 63.16(2) 5_556 7_556 ? 
Zr3 Zr3 Zr3 90.0 31 7_556 ? 
Zr4 Zr4 Zr4 180.0 17_656 17_655 ? 
Zr4 Zr4 Sb1 61.409(11) 17_656 . ? 
Zr4 Zr4 Sb1 118.591(11) 17_655 . ? 
Zr4 Zr4 Sb1 118.590(11) 17_656 11_544 ? 
Zr4 Zr4 Sb1 61.410(10) 17_655 11_544 ? 
Sb1 Zr4 Sb1 103.239(9) . 11_544 ? 
Zr4 Zr4 Sb1 118.590(11) 17_656 27 ? 
Zr4 Zr4 Sb1 61.410(11) 17_655 27 ? 
Sb1 Zr4 Sb1 103.239(9) . 27 ? 
Sb1 Zr4 Sb1 122.82(2) 11_544 27 ? 
Zr4 Zr4 Sb1 61.410(11) 17_656 17_656 ? 
Zr4 Zr4 Sb1 118.590(11) 17_655 17_656 ? 
Sb1 Zr4 Sb1 122.82(2) . 17_656 ? 
Sb1 Zr4 Sb1 103.238(9) 11_544 17_656 ? 
Sb1 Zr4 Sb1 103.238(9) 27 17_656 ? 
Zr4 Zr4 Zr3 66.967(9) 17_656 29 ? 
Zr4 Zr4 Zr3 113.033(9) 17_655 29 ? 
Sb1 Zr4 Zr3 53.663(6) . 29 ? 
Sb1 Zr4 Zr3 152.413(5) 11_544 29 ? 
Sb1 Zr4 Zr3 59.214(16) 27 29 ? 
Sb1 Zr4 Zr3 102.595(12) 17_656 29 ? 
Zr4 Zr4 Zr3 66.967(9) 17_656 3_655 ? 
Zr4 Zr4 Zr3 113.033(9) 17_655 3_655 ? 
Sb1 Zr4 Zr3 102.595(12) . 3_655 ? 
Sb1 Zr4 Zr3 152.413(5) 11_544 3_655 ? 
Sb1 Zr4 Zr3 59.214(17) 27 3_655 ? 
Sb1 Zr4 Zr3 53.663(6) 17_656 3_655 ? 
Zr3 Zr4 Zr3 54.978(10) 29 3_655 ? 
Zr4 Zr4 Zr3 113.033(9) 17_656 9_544 ? 
Zr4 Zr4 Zr3 66.967(9) 17_655 9_544 ? 
Sb1 Zr4 Zr3 152.413(5) . 9_544 ? 
Sb1 Zr4 Zr3 53.663(7) 11_544 9_544 ? 
Sb1 Zr4 Zr3 102.595(12) 27 9_544 ? 
Sb1 Zr4 Zr3 59.214(16) 17_656 9_544 ? 
Zr3 Zr4 Zr3 152.631(10) 29 9_544 ? 
Zr3 Zr4 Zr3 98.806(6) 3_655 9_544 ? 
Zr4 Zr4 Zr3 113.033(9) 17_656 7 ? 
Zr4 Zr4 Zr3 66.967(9) 17_655 7 ? 
Sb1 Zr4 Zr3 59.214(16) . 7 ? 
Sb1 Zr4 Zr3 53.663(7) 11_544 7 ? 
Sb1 Zr4 Zr3 102.595(12) 27 7 ? 
Sb1 Zr4 Zr3 152.413(5) 17_656 7 ? 
Zr3 Zr4 Zr3 98.806(6) 29 7 ? 
Zr3 Zr4 Zr3 152.631(10) 3_655 7 ? 
Zr3 Zr4 Zr3 105.528(13) 9_544 7 ? 
Zr4 Zr4 Zr3 66.967(8) 17_656 13_545 ? 
Zr4 Zr4 Zr3 113.033(8) 17_655 13_545 ? 
Sb1 Zr4 Zr3 102.595(12) . 13_545 ? 
Sb1 Zr4 Zr3 59.214(17) 11_544 13_545 ? 
Sb1 Zr4 Zr3 152.413(5) 27 13_545 ? 
Sb1 Zr4 Zr3 53.663(6) 17_656 13_545 ? 
Zr3 Zr4 Zr3 133.933(18) 29 13_545 ? 
Zr3 Zr4 Zr3 105.528(13) 3_655 13_545 ? 
Zr3 Zr4 Zr3 54.417(16) 9_544 13_545 ? 
Zr3 Zr4 Zr3 98.806(6) 7 13_545 ? 
Zr4 Zr4 Zr3 66.967(8) 17_656 19_556 ? 
Zr4 Zr4 Zr3 113.033(8) 17_655 19_556 ? 
Sb1 Zr4 Zr3 53.663(6) . 19_556 ? 
Sb1 Zr4 Zr3 59.214(16) 11_544 19_556 ? 
Sb1 Zr4 Zr3 152.413(5) 27 19_556 ? 
Sb1 Zr4 Zr3 102.595(12) 17_656 19_556 ? 
Zr3 Zr4 Zr3 105.528(13) 29 19_556 ? 
Zr3 Zr4 Zr3 133.933(18) 3_655 19_556 ? 
Zr3 Zr4 Zr3 98.806(6) 9_544 19_556 ? 
Zr3 Zr4 Zr3 54.417(15) 7 19_556 ? 
Zr3 Zr4 Zr3 54.978(10) 13_545 19_556 ? 
  
_refine_diff_density_max    0.710 
_refine_diff_density_min   -0.749 
_refine_diff_density_rms    0.129 
  
_shelxl_version_number 2013-4 
  
  
  
