#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4317499
loop_
_publ_author_name
'Ingrid Elder'
'Chi-Shen Lee'
'Holger Kleinke'
_publ_section_title
;
 Zr11Sb18: A New Binary Antimonide Exhibiting an Unusual Sb Atom Network
 with Nonclassical Sb-Sb Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              538
_journal_page_last               545
_journal_paper_doi               10.1021/ic0108235
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Sb18 Zr11'
_chemical_formula_weight         3194.92
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           122
_symmetry_cell_setting           1
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7694(4)
_cell_length_b                   6.7694(4)
_cell_length_c                   60.073(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2752.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       84
_diffrn_reflns_limit_l_min       -84
_diffrn_reflns_number            16293
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    21.262
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5432
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.018
_refine_diff_density_max         2.505
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.450
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(3)
_refine_ls_extinction_coef       0.000000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.568
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.568
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          2.955
_refine_ls_shift/su_mean         0.208
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0076P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                1806
_reflns_number_total             2039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0108235_1.cif
_cod_data_source_block           zr11sb18
_cod_database_code               4317499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'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, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
Sb1 Sb 0.3213(2) 0.3424(3) 0.45748(2) 0.0094(3) Uani 1 1 d . . .
Sb2 Sb 0.3386(2) 0.1697(2) 0.06931(3) 0.0129(2) Uani 1 1 d . . .
Sb3 Sb 0.1538(3) 0.2071(2) 0.40345(2) 0.0124(3) Uani 1 1 d . . .
Sb4 Sb 0.2236(3) 0.3459(3) 0.01505(3) 0.0176(3) Uani 1 1 d . . .
Sb5 Sb 0.1571(4) 0.2500 0.1250 0.0204(5) Uani 1 2 d S . .
Zr1 Zr 0.0000 0.0000 0.36287(4) 0.0080(6) Uani 1 2 d S . .
Zr2 Zr 0.0000 0.0000 0.08888(4) 0.0068(6) Uani 1 2 d S . .
Zr3 Zr 0.0000 0.0000 0.0000 0.0054(8) Uani 1 4 d S . .
Zr4 Zr 0.0000 0.0000 0.45217(5) 0.0096(6) Uani 1 2 d S . .
Zr5 Zr 0.0000 0.5000 0.06709(6) 0.0122(5) Uani 1 2 d S . .
Zr6 Zr 0.0000 0.0000 0.27381(5) 0.0101(6) Uani 1 2 d S . .
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Zr5 Sb1 Zr6 146.90(7) 11_455 5 ?
Zr5 Sb1 Zr3 127.87(7) 11_455 9 ?
Zr6 Sb1 Zr3 77.49(6) 5 9 ?
Zr5 Sb1 Sb2 117.45(7) 11_455 11 ?
Zr6 Sb1 Sb2 63.95(6) 5 11 ?
Zr3 Sb1 Sb2 105.86(4) 9 11 ?
Zr5 Sb1 Zr4 72.48(4) 11_455 . ?
Zr6 Sb1 Zr4 74.81(5) 5 . ?
Zr3 Sb1 Zr4 127.82(7) 9 . ?
Sb2 Sb1 Zr4 100.32(5) 11 . ?
Zr5 Sb1 Zr2 73.34(6) 11_455 11 ?
Zr6 Sb1 Zr2 116.88(6) 5 11 ?
Zr3 Sb1 Zr2 117.65(5) 9 11 ?
Sb2 Sb1 Zr2 52.93(3) 11 11 ?
Zr4 Sb1 Zr2 114.21(8) . 11 ?
Zr5 Sb1 Sb1 109.04(7) 11_455 2_665 ?
Zr6 Sb1 Sb1 102.71(6) 5 2_665 ?
Zr3 Sb1 Sb1 57.73(3) 9 2_665 ?
Sb2 Sb1 Sb1 72.04(5) 11 2_665 ?
Zr4 Sb1 Sb1 172.14(7) . 2_665 ?
Zr2 Sb1 Sb1 59.92(3) 11 2_665 ?
Zr5 Sb1 Sb4 72.53(6) 11_455 12 ?
Zr6 Sb1 Sb4 126.25(8) 5 12 ?
Zr3 Sb1 Sb4 55.41(4) 9 12 ?
Sb2 Sb1 Sb4 146.77(6) 11 12 ?
Zr4 Sb1 Sb4 112.81(6) . 12 ?
Zr2 Sb1 Sb4 107.79(6) 11 12 ?
Sb1 Sb1 Sb4 74.76(6) 2_665 12 ?
Zr4 Sb2 Zr2 146.46(5) 11 . ?
Zr4 Sb2 Zr1 123.64(8) 11 7_554 ?
Zr2 Sb2 Zr1 77.34(6) . 7_554 ?
Zr4 Sb2 Sb1 121.38(7) 11 12_545 ?
Zr2 Sb2 Sb1 65.56(6) . 12_545 ?
Zr1 Sb2 Sb1 107.38(5) 7_554 12_545 ?
Zr4 Sb2 Zr6 75.93(6) 11 7_554 ?
Zr2 Sb2 Zr6 119.57(8) . 7_554 ?
Zr1 Sb2 Zr6 118.67(5) 7_554 7_554 ?
Sb1 Sb2 Zr6 54.00(4) 12_545 7_554 ?
Zr4 Sb2 Sb2 108.02(8) 11 2_655 ?
Zr2 Sb2 Sb2 105.36(8) . 2_655 ?
Zr1 Sb2 Sb2 58.78(4) 7_554 2_655 ?
Sb1 Sb2 Sb2 73.84(6) 12_545 2_655 ?
Zr6 Sb2 Sb2 59.88(3) 7_554 2_655 ?
Zr4 Sb2 Zr5 72.73(4) 11 . ?
Zr2 Sb2 Zr5 73.76(5) . . ?
Zr1 Sb2 Zr5 123.58(9) 7_554 . ?
Sb1 Sb2 Zr5 103.06(6) 12_545 . ?
Zr6 Sb2 Zr5 117.70(8) 7_554 . ?
Sb2 Sb2 Zr5 176.78(9) 2_655 . ?
Zr4 Sb2 Sb3 68.61(7) 11 11 ?
Zr2 Sb2 Sb3 124.75(8) . 11 ?
Zr1 Sb2 Sb3 55.04(4) 7_554 11 ?
Sb1 Sb2 Sb3 148.43(4) 12_545 11 ?
Zr6 Sb2 Sb3 107.89(6) 7_554 11 ?
Sb2 Sb2 Sb3 74.60(7) 2_655 11 ?
Zr5 Sb2 Sb3 108.48(7) . 11 ?
Zr5 Sb3 Zr1 147.11(7) 11_455 5 ?
Zr5 Sb3 Zr1 134.61(7) 11_455 . ?
Zr1 Sb3 Zr1 77.28(4) 5 . ?
Zr5 Sb3 Zr2 74.91(5) 11_455 11 ?
Zr1 Sb3 Zr2 75.45(5) 5 11 ?
Zr1 Sb3 Zr2 132.94(7) . 11 ?
Zr5 Sb3 Sb2 111.05(7) 11_455 12_545 ?
Zr1 Sb3 Sb2 59.78(6) 5 12_545 ?
Zr1 Sb3 Sb2 100.38(5) . 12_545 ?
Zr2 Sb3 Sb2 98.03(6) 11 12_545 ?
Zr5 Sb3 Zr4 69.02(6) 11_455 . ?
Zr1 Sb3 Zr4 109.77(6) 5 . ?
Zr1 Sb3 Zr4 113.57(6) . . ?
Zr2 Sb3 Zr4 111.47(7) 11 . ?
Sb2 Sb3 Zr4 49.99(3) 12_545 . ?
Zr4 Sb4 Zr3 145.82(7) 11 . ?
Zr4 Sb4 Zr6 137.16(8) 11 13_454 ?
Zr3 Sb4 Zr6 77.00(4) . 13_454 ?
Zr4 Sb4 Zr6 76.32(5) 11 7_554 ?
Zr3 Sb4 Zr6 75.89(5) . 7_554 ?
Zr6 Sb4 Zr6 135.99(6) 13_454 7_554 ?
Zr4 Sb4 Sb1 106.89(7) 11 11_455 ?
Zr3 Sb4 Sb1 58.06(4) . 11_455 ?
Zr6 Sb4 Sb1 96.68(6) 13_454 11_455 ?
Zr6 Sb4 Sb1 97.58(7) 7_554 11_455 ?
Zr2 Sb5 Zr2 137.73(10) . 13_454 ?
Zr2 Sb5 Zr1 142.27(8) . 11 ?
Zr2 Sb5 Zr1 76.93(4) 13_454 11 ?
Zr2 Sb5 Zr1 76.93(4) . 7_554 ?
Zr2 Sb5 Zr1 142.27(8) 13_454 7_554 ?
Zr1 Sb5 Zr1 76.89(7) 11 7_554 ?
Sb3 Zr1 Sb3 140.50(10) 6_455 5 ?
Sb3 Zr1 Sb5 90.01(4) 6_455 11_455 ?
Sb3 Zr1 Sb5 99.56(5) 5 11_455 ?
Sb3 Zr1 Sb5 99.56(5) 6_455 12_545 ?
Sb3 Zr1 Sb5 90.01(4) 5 12_545 ?
Sb5 Zr1 Sb5 151.53(10) 11_455 12_545 ?
Sb3 Zr1 Sb3 76.62(5) 6_455 2 ?
Sb3 Zr1 Sb3 141.35(8) 5 2 ?
Sb5 Zr1 Sb3 88.16(7) 11_455 2 ?
Sb5 Zr1 Sb3 68.42(5) 12_545 2 ?
Sb3 Zr1 Sb3 141.35(8) 6_455 . ?
Sb3 Zr1 Sb3 76.62(5) 5 . ?
Sb5 Zr1 Sb3 68.42(5) 11_455 . ?
Sb5 Zr1 Sb3 88.16(7) 12_545 . ?
Sb3 Zr1 Sb3 71.21(9) 2 . ?
Sb3 Zr1 Sb2 80.90(7) 6_455 16_444 ?
Sb3 Zr1 Sb2 65.18(6) 5 16_444 ?
Sb5 Zr1 Sb2 134.79(8) 11_455 16_444 ?
Sb5 Zr1 Sb2 73.51(4) 12_545 16_444 ?
Sb3 Zr1 Sb2 131.20(4) 2 16_444 ?
Sb3 Zr1 Sb2 137.05(5) . 16_444 ?
Sb3 Zr1 Sb2 65.18(6) 6_455 15_454 ?
Sb3 Zr1 Sb2 80.90(7) 5 15_454 ?
Sb5 Zr1 Sb2 73.51(4) 11_455 15_454 ?
Sb5 Zr1 Sb2 134.79(8) 12_545 15_454 ?
Sb3 Zr1 Sb2 137.05(5) 2 15_454 ?
Sb3 Zr1 Sb2 131.20(4) . 15_454 ?
Sb2 Zr1 Sb2 62.43(7) 16_444 15_454 ?
Sb3 Zr1 Zr2 54.77(4) 6_455 15_444 ?
Sb3 Zr1 Zr2 108.19(6) 5 15_444 ?
Sb5 Zr1 Zr2 144.78(3) 11_455 15_444 ?
Sb5 Zr1 Zr2 51.37(4) 12_545 15_444 ?
Sb3 Zr1 Zr2 83.59(5) 2 15_444 ?
Sb3 Zr1 Zr2 138.46(6) . 15_444 ?
Sb2 Zr1 Zr2 48.43(5) 16_444 15_444 ?
Sb2 Zr1 Zr2 89.64(7) 15_454 15_444 ?
Sb3 Zr1 Zr2 108.19(6) 6_455 15_454 ?
Sb3 Zr1 Zr2 54.77(4) 5 15_454 ?
Sb5 Zr1 Zr2 51.37(4) 11_455 15_454 ?
Sb5 Zr1 Zr2 144.78(3) 12_545 15_454 ?
Sb3 Zr1 Zr2 138.46(6) 2 15_454 ?
Sb3 Zr1 Zr2 83.59(5) . 15_454 ?
Sb2 Zr1 Zr2 89.64(7) 16_444 15_454 ?
Sb2 Zr1 Zr2 48.43(5) 15_454 15_454 ?
Zr2 Zr1 Zr2 133.88(10) 15_444 15_454 ?
Sb2 Zr2 Sb2 130.73(12) 2 . ?
Sb2 Zr2 Sb5 146.43(8) 2 . ?
Sb2 Zr2 Sb5 77.28(6) . . ?
Sb2 Zr2 Sb5 77.28(6) 2 2 ?
Sb2 Zr2 Sb5 146.43(8) . 2 ?
Sb5 Zr2 Sb5 85.31(8) . 2 ?
Sb2 Zr2 Sb3 81.39(4) 2 11_455 ?
Sb2 Zr2 Sb3 105.86(4) . 11_455 ?
Sb5 Zr2 Sb3 71.83(6) . 11_455 ?
Sb5 Zr2 Sb3 95.38(6) 2 11_455 ?
Sb2 Zr2 Sb3 105.86(4) 2 12_545 ?
Sb2 Zr2 Sb3 81.39(4) . 12_545 ?
Sb5 Zr2 Sb3 95.38(6) . 12_545 ?
Sb5 Zr2 Sb3 71.83(6) 2 12_545 ?
Sb3 Zr2 Sb3 162.95(10) 11_455 12_545 ?
Sb2 Zr2 Sb1 75.86(7) 2 12_545 ?
Sb2 Zr2 Sb1 61.51(6) . 12_545 ?
Sb5 Zr2 Sb1 137.09(6) . 12_545 ?
Sb5 Zr2 Sb1 122.71(3) 2 12_545 ?
Sb3 Zr2 Sb1 128.60(8) 11_455 12_545 ?
Sb3 Zr2 Sb1 68.45(4) 12_545 12_545 ?
Sb2 Zr2 Sb1 61.51(6) 2 11_455 ?
Sb2 Zr2 Sb1 75.86(7) . 11_455 ?
Sb5 Zr2 Sb1 122.71(3) . 11_455 ?
Sb5 Zr2 Sb1 137.09(6) 2 11_455 ?
Sb3 Zr2 Sb1 68.45(4) 11_455 11_455 ?
Sb3 Zr2 Sb1 128.60(8) 12_545 11_455 ?
Sb1 Zr2 Sb1 60.16(7) 12_545 11_455 ?
Sb2 Zr2 Zr5 57.97(3) 2 1_545 ?
Sb2 Zr2 Zr5 103.27(6) . 1_545 ?
Sb5 Zr2 Zr5 143.17(7) . 1_545 ?
Sb5 Zr2 Zr5 74.36(5) 2 1_545 ?
Sb3 Zr2 Zr5 139.26(4) 11_455 1_545 ?
Sb3 Zr2 Zr5 49.41(4) 12_545 1_545 ?
Sb1 Zr2 Zr5 48.49(6) 12_545 1_545 ?
Sb1 Zr2 Zr5 92.19(8) 11_455 1_545 ?
Sb2 Zr2 Zr5 103.27(6) 2 . ?
Sb2 Zr2 Zr5 57.97(3) . . ?
Sb5 Zr2 Zr5 74.36(5) . . ?
Sb5 Zr2 Zr5 143.17(7) 2 . ?
Sb3 Zr2 Zr5 49.41(4) 11_455 . ?
Sb3 Zr2 Zr5 139.26(4) 12_545 . ?
Sb1 Zr2 Zr5 92.19(8) 12_545 . ?
Sb1 Zr2 Zr5 48.49(6) 11_455 . ?
Zr5 Zr2 Zr5 137.70(13) 1_545 . ?
Sb2 Zr2 Zr1 155.64(3) 2 7_554 ?
Sb2 Zr2 Zr1 54.24(4) . 7_554 ?
Sb5 Zr2 Zr1 51.70(6) . 7_554 ?
Sb5 Zr2 Zr1 92.51(8) 2 7_554 ?
Sb3 Zr2 Zr1 121.98(5) 11_455 7_554 ?
Sb3 Zr2 Zr1 49.78(3) 12_545 7_554 ?
Sb1 Zr2 Zr1 91.94(5) 12_545 7_554 ?
Sb1 Zr2 Zr1 130.09(6) 11_455 7_554 ?
Zr5 Zr2 Zr1 98.12(2) 1_545 7_554 ?
Zr5 Zr2 Zr1 98.12(2) . 7_554 ?
Sb2 Zr2 Zr1 54.24(4) 2 7_454 ?
Sb2 Zr2 Zr1 155.64(3) . 7_454 ?
Sb5 Zr2 Zr1 92.51(8) . 7_454 ?
Sb5 Zr2 Zr1 51.70(6) 2 7_454 ?
Sb3 Zr2 Zr1 49.78(3) 11_455 7_454 ?
Sb3 Zr2 Zr1 121.98(5) 12_545 7_454 ?
Sb1 Zr2 Zr1 130.09(6) 12_545 7_454 ?
Sb1 Zr2 Zr1 91.94(5) 11_455 7_454 ?
Zr5 Zr2 Zr1 98.12(2) 1_545 7_454 ?
Zr5 Zr2 Zr1 98.12(2) . 7_454 ?
Zr1 Zr2 Zr1 133.88(10) 7_554 7_454 ?
Sb4 Zr3 Sb4 144.06(6) . 2 ?
Sb4 Zr3 Sb4 95.462(19) . 4 ?
Sb4 Zr3 Sb4 95.462(19) 2 4 ?
Sb4 Zr3 Sb4 95.462(19) . 3 ?
Sb4 Zr3 Sb4 95.462(19) 2 3 ?
Sb4 Zr3 Sb4 144.06(6) 4 3 ?
Sb4 Zr3 Sb1 138.57(5) . 9_444 ?
Sb4 Zr3 Sb1 76.82(4) 2 9_444 ?
Sb4 Zr3 Sb1 66.53(5) 4 9_444 ?
Sb4 Zr3 Sb1 82.91(4) 3 9_444 ?
Sb4 Zr3 Sb1 82.91(4) . 12_545 ?
Sb4 Zr3 Sb1 66.53(5) 2 12_545 ?
Sb4 Zr3 Sb1 138.57(4) 4 12_545 ?
Sb4 Zr3 Sb1 76.82(4) 3 12_545 ?
Sb1 Zr3 Sb1 135.64(4) 9_444 12_545 ?
Sb4 Zr3 Sb1 66.53(5) . 11_455 ?
Sb4 Zr3 Sb1 82.91(4) 2 11_455 ?
Sb4 Zr3 Sb1 76.82(4) 4 11_455 ?
Sb4 Zr3 Sb1 138.57(5) 3 11_455 ?
Sb1 Zr3 Sb1 135.64(4) 9_444 11_455 ?
Sb1 Zr3 Sb1 64.54(6) 12_545 11_455 ?
Sb4 Zr3 Sb1 76.82(4) . 10_554 ?
Sb4 Zr3 Sb1 138.57(5) 2 10_554 ?
Sb4 Zr3 Sb1 82.91(4) 4 10_554 ?
Sb4 Zr3 Sb1 66.53(5) 3 10_554 ?
Sb1 Zr3 Sb1 64.54(6) 9_444 10_554 ?
Sb1 Zr3 Sb1 135.64(4) 12_545 10_554 ?
Sb1 Zr3 Sb1 135.64(4) 11_455 10_554 ?
Sb4 Zr3 Zr6 53.43(3) . 7_554 ?
Sb4 Zr3 Zr6 110.83(4) 2 7_554 ?
Sb4 Zr3 Zr6 148.86(4) 4 7_554 ?
Sb4 Zr3 Zr6 51.99(5) 3 7_554 ?
Sb1 Zr3 Zr6 134.26(4) 9_444 7_554 ?
Sb1 Zr3 Zr6 49.12(5) 12_545 7_554 ?
Sb1 Zr3 Zr6 89.78(5) 11_455 7_554 ?
Sb1 Zr3 Zr6 87.73(5) 10_554 7_554 ?
Sb4 Zr3 Zr6 148.86(4) . 13_444 ?
Sb4 Zr3 Zr6 51.99(5) 2 13_444 ?
Sb4 Zr3 Zr6 110.83(4) 4 13_444 ?
Sb4 Zr3 Zr6 53.43(3) 3 13_444 ?
Sb1 Zr3 Zr6 49.12(5) 9_444 13_444 ?
Sb1 Zr3 Zr6 87.73(5) 12_545 13_444 ?
Sb1 Zr3 Zr6 134.26(4) 11_455 13_444 ?
Sb1 Zr3 Zr6 89.78(5) 10_554 13_444 ?
Zr6 Zr3 Zr6 98.72(3) 7_554 13_444 ?
Sb4 Zr3 Zr6 51.99(5) . 13_454 ?
Sb4 Zr3 Zr6 148.86(4) 2 13_454 ?
Sb4 Zr3 Zr6 53.43(3) 4 13_454 ?
Sb4 Zr3 Zr6 110.83(4) 3 13_454 ?
Sb1 Zr3 Zr6 89.78(5) 9_444 13_454 ?
Sb1 Zr3 Zr6 134.26(4) 12_545 13_454 ?
Sb1 Zr3 Zr6 87.73(5) 11_455 13_454 ?
Sb1 Zr3 Zr6 49.12(5) 10_554 13_454 ?
Zr6 Zr3 Zr6 98.72(3) 7_554 13_454 ?
Zr6 Zr3 Zr6 134.18(8) 13_444 13_454 ?
Sb4 Zr3 Zr6 110.83(4) . 7_454 ?
Sb4 Zr3 Zr6 53.43(3) 2 7_454 ?
Sb4 Zr3 Zr6 51.99(5) 4 7_454 ?
Sb4 Zr3 Zr6 148.86(4) 3 7_454 ?
Sb1 Zr3 Zr6 87.73(5) 9_444 7_454 ?
Sb1 Zr3 Zr6 89.78(5) 12_545 7_454 ?
Sb1 Zr3 Zr6 49.12(5) 11_455 7_454 ?
Sb1 Zr3 Zr6 134.26(4) 10_554 7_454 ?
Zr6 Zr3 Zr6 134.18(8) 7_554 7_454 ?
Zr6 Zr3 Zr6 98.72(3) 13_444 7_454 ?
Zr6 Zr3 Zr6 98.72(3) 13_454 7_454 ?
Sb2 Zr4 Sb2 125.17(13) 11_455 12_545 ?
Sb2 Zr4 Sb4 76.99(5) 11_455 11_455 ?
Sb2 Zr4 Sb4 148.02(7) 12_545 11_455 ?
Sb2 Zr4 Sb4 148.02(7) 11_455 12_545 ?
Sb2 Zr4 Sb4 76.99(5) 12_545 12_545 ?
Sb4 Zr4 Sb4 94.83(11) 11_455 12_545 ?
Sb2 Zr4 Sb1 107.83(5) 11_455 . ?
Sb2 Zr4 Sb1 77.62(4) 12_545 . ?
Sb4 Zr4 Sb1 73.15(6) 11_455 . ?
Sb4 Zr4 Sb1 98.91(6) 12_545 . ?
Sb2 Zr4 Sb1 77.62(4) 11_455 2 ?
Sb2 Zr4 Sb1 107.83(5) 12_545 2 ?
Sb4 Zr4 Sb1 98.91(6) 11_455 2 ?
Sb4 Zr4 Sb1 73.15(6) 12_545 2 ?
Sb1 Zr4 Sb1 168.55(11) . 2 ?
Sb2 Zr4 Sb3 71.81(7) 11_455 . ?
Sb2 Zr4 Sb3 61.40(6) 12_545 . ?
Sb4 Zr4 Sb3 115.22(5) 11_455 . ?
Sb4 Zr4 Sb3 137.40(5) 12_545 . ?
Sb1 Zr4 Sb3 65.12(4) . . ?
Sb1 Zr4 Sb3 126.31(9) 2 . ?
Sb2 Zr4 Sb3 61.40(6) 11_455 2 ?
Sb2 Zr4 Sb3 71.81(7) 12_545 2 ?
Sb4 Zr4 Sb3 137.40(5) 11_455 2 ?
Sb4 Zr4 Sb3 115.22(5) 12_545 2 ?
Sb1 Zr4 Sb3 126.31(9) . 2 ?
Sb1 Zr4 Sb3 65.12(4) 2 2 ?
Sb3 Zr4 Sb3 61.64(7) . 2 ?
Sb2 Zr4 Zr5 102.71(6) 11_455 11_445 ?
Sb2 Zr4 Zr5 58.82(4) 12_545 11_445 ?
Sb4 Zr4 Zr5 145.83(7) 11_455 11_445 ?
Sb4 Zr4 Zr5 67.07(6) 12_545 11_445 ?
Sb1 Zr4 Zr5 135.95(4) . 11_445 ?
Sb1 Zr4 Zr5 49.14(4) 2 11_445 ?
Sb3 Zr4 Zr5 96.40(8) . 11_445 ?
Sb3 Zr4 Zr5 48.17(5) 2 11_445 ?
Sb2 Zr4 Zr5 58.82(4) 11_455 11_455 ?
Sb2 Zr4 Zr5 102.71(6) 12_545 11_455 ?
Sb4 Zr4 Zr5 67.07(6) 11_455 11_455 ?
Sb4 Zr4 Zr5 145.83(7) 12_545 11_455 ?
Sb1 Zr4 Zr5 49.14(4) . 11_455 ?
Sb1 Zr4 Zr5 135.95(4) 2 11_455 ?
Sb3 Zr4 Zr5 48.17(5) . 11_455 ?
Sb3 Zr4 Zr5 96.40(8) 2 11_455 ?
Zr5 Zr4 Zr5 142.26(12) 11_445 11_455 ?
Sb2 Zr4 Zr6 156.09(3) 11_455 5 ?
Sb2 Zr4 Zr6 56.42(5) 12_545 5 ?
Sb4 Zr4 Zr6 93.70(7) 11_455 5 ?
Sb4 Zr4 Zr6 53.47(5) 12_545 5 ?
Sb1 Zr4 Zr6 48.28(3) . 5 ?
Sb1 Zr4 Zr6 125.96(6) 2 5 ?
Sb3 Zr4 Zr6 93.20(5) . 5 ?
Sb3 Zr4 Zr6 128.15(6) 2 5 ?
Zr5 Zr4 Zr6 97.29(2) 11_445 5 ?
Zr5 Zr4 Zr6 97.29(2) 11_455 5 ?
Sb2 Zr4 Zr6 56.42(5) 11_455 5_455 ?
Sb2 Zr4 Zr6 156.09(3) 12_545 5_455 ?
Sb4 Zr4 Zr6 53.47(5) 11_455 5_455 ?
Sb4 Zr4 Zr6 93.70(7) 12_545 5_455 ?
Sb1 Zr4 Zr6 125.96(6) . 5_455 ?
Sb1 Zr4 Zr6 48.28(3) 2 5_455 ?
Sb3 Zr4 Zr6 128.15(6) . 5_455 ?
Sb3 Zr4 Zr6 93.20(5) 2 5_455 ?
Zr5 Zr4 Zr6 97.29(2) 11_445 5_455 ?
Zr5 Zr4 Zr6 97.29(2) 11_455 5_455 ?
Zr6 Zr4 Zr6 133.82(11) 5 5_455 ?
Sb1 Zr5 Sb1 117.32(13) 11_455 12 ?
Sb1 Zr5 Sb3 149.70(5) 11_455 12 ?
Sb1 Zr5 Sb3 77.38(3) 12 12 ?
Sb1 Zr5 Sb3 77.38(3) 11_455 11_455 ?
Sb1 Zr5 Sb3 149.70(5) 12 11_455 ?
Sb3 Zr5 Sb3 103.37(12) 12 11_455 ?
Sb1 Zr5 Sb2 75.86(5) 11_455 . ?
Sb1 Zr5 Sb2 106.72(7) 12 . ?
Sb3 Zr5 Sb2 74.44(6) 12 . ?
Sb3 Zr5 Sb2 102.51(7) 11_455 . ?
Sb1 Zr5 Sb2 106.72(7) 11_455 2_565 ?
Sb1 Zr5 Sb2 75.86(5) 12 2_565 ?
Sb3 Zr5 Sb2 102.51(7) 12 2_565 ?
Sb3 Zr5 Sb2 74.44(6) 11_455 2_565 ?
Sb2 Zr5 Sb2 175.21(14) . 2_565 ?
Sb1 Zr5 Zr4 58.39(5) 11_455 11_455 ?
Sb1 Zr5 Zr4 100.82(7) 12 11_455 ?
Sb3 Zr5 Zr4 149.08(7) 12 11_455 ?
Sb3 Zr5 Zr4 62.82(5) 11_455 11_455 ?
Sb2 Zr5 Zr4 133.65(5) . 11_455 ?
Sb2 Zr5 Zr4 48.45(4) 2_565 11_455 ?
Sb1 Zr5 Zr4 100.82(7) 11_455 11 ?
Sb1 Zr5 Zr4 58.39(5) 12 11 ?
Sb3 Zr5 Zr4 62.82(5) 12 11 ?
Sb3 Zr5 Zr4 149.08(7) 11_455 11 ?
Sb2 Zr5 Zr4 48.45(4) . 11 ?
Sb2 Zr5 Zr4 133.65(5) 2_565 11 ?
Zr4 Zr5 Zr4 142.26(12) 11_455 11 ?
Sb1 Zr5 Zr2 154.53(6) 11_455 1_565 ?
Sb1 Zr5 Zr2 58.17(4) 12 1_565 ?
Sb3 Zr5 Zr2 55.68(5) 12 1_565 ?
Sb3 Zr5 Zr2 96.68(8) 11_455 1_565 ?
Sb2 Zr5 Zr2 129.46(6) . 1_565 ?
Sb2 Zr5 Zr2 48.26(4) 2_565 1_565 ?
Zr4 Zr5 Zr2 96.701(13) 11_455 1_565 ?
Zr4 Zr5 Zr2 96.701(13) 11 1_565 ?
Sb1 Zr5 Zr2 58.17(4) 11_455 . ?
Sb1 Zr5 Zr2 154.53(6) 12 . ?
Sb3 Zr5 Zr2 96.68(8) 12 . ?
Sb3 Zr5 Zr2 55.68(5) 11_455 . ?
Sb2 Zr5 Zr2 48.26(4) . . ?
Sb2 Zr5 Zr2 129.46(6) 2_565 . ?
Zr4 Zr5 Zr2 96.701(13) 11_455 . ?
Zr4 Zr5 Zr2 96.701(13) 11 . ?
Zr2 Zr5 Zr2 137.70(13) 1_565 . ?
Sb1 Zr6 Sb1 133.46(12) 5 6_455 ?
Sb1 Zr6 Sb4 144.37(9) 5 13_444 ?
Sb1 Zr6 Sb4 78.93(5) 6_455 13_444 ?
Sb1 Zr6 Sb4 78.93(5) 5 14_454 ?
Sb1 Zr6 Sb4 144.37(9) 6_455 14_454 ?
Sb4 Zr6 Sb4 76.43(10) 13_444 14_454 ?
Sb1 Zr6 Sb4 83.95(5) 5 15_454 ?
Sb1 Zr6 Sb4 104.01(5) 6_455 15_454 ?
Sb4 Zr6 Sb4 71.83(8) 13_444 15_454 ?
Sb4 Zr6 Sb4 92.30(8) 14_454 15_454 ?
Sb1 Zr6 Sb4 104.01(5) 5 16_444 ?
Sb1 Zr6 Sb4 83.95(5) 6_455 16_444 ?
Sb4 Zr6 Sb4 92.30(8) 13_444 16_444 ?
Sb4 Zr6 Sb4 71.83(8) 14_454 16_444 ?
Sb4 Zr6 Sb4 160.09(12) 15_454 16_444 ?
Sb1 Zr6 Sb2 77.61(8) 5 16_444 ?
Sb1 Zr6 Sb2 62.04(6) 6_455 16_444 ?
Sb4 Zr6 Sb2 138.02(5) 13_444 16_444 ?
Sb4 Zr6 Sb2 128.01(5) 14_454 16_444 ?
Sb4 Zr6 Sb2 129.93(9) 15_454 16_444 ?
Sb4 Zr6 Sb2 69.95(5) 16_444 16_444 ?
Sb1 Zr6 Sb2 62.04(6) 5 15_454 ?
Sb1 Zr6 Sb2 77.61(8) 6_455 15_454 ?
Sb4 Zr6 Sb2 128.01(5) 13_444 15_454 ?
Sb4 Zr6 Sb2 138.02(5) 14_454 15_454 ?
Sb4 Zr6 Sb2 69.95(5) 15_454 15_454 ?
Sb4 Zr6 Sb2 129.93(9) 16_444 15_454 ?
Sb2 Zr6 Sb2 60.23(7) 16_444 15_454 ?
Sb1 Zr6 Zr3 154.68(3) 5 13_444 ?
Sb1 Zr6 Zr3 53.39(3) 6_455 13_444 ?
Sb4 Zr6 Zr3 51.00(4) 13_444 13_444 ?
Sb4 Zr6 Zr3 91.01(7) 14_454 13_444 ?
Sb4 Zr6 Zr3 119.94(6) 15_454 13_444 ?
Sb4 Zr6 Zr3 50.68(4) 16_444 13_444 ?
Sb2 Zr6 Zr3 91.04(3) 16_444 13_444 ?
Sb2 Zr6 Zr3 130.94(6) 15_454 13_444 ?
Sb1 Zr6 Zr3 53.39(3) 5 13_454 ?
Sb1 Zr6 Zr3 154.68(3) 6_455 13_454 ?
Sb4 Zr6 Zr3 91.01(7) 13_444 13_454 ?
Sb4 Zr6 Zr3 51.00(4) 14_454 13_454 ?
Sb4 Zr6 Zr3 50.68(4) 15_454 13_454 ?
Sb4 Zr6 Zr3 119.94(6) 16_444 13_454 ?
Sb2 Zr6 Zr3 130.94(6) 16_444 13_454 ?
Sb2 Zr6 Zr3 91.04(3) 15_454 13_454 ?
Zr3 Zr6 Zr3 134.18(8) 13_444 13_454 ?
Sb1 Zr6 Zr4 56.91(4) 5 5 ?
Sb1 Zr6 Zr4 103.65(6) 6_455 5 ?
Sb4 Zr6 Zr4 140.95(7) 13_444 5 ?
Sb4 Zr6 Zr4 80.77(6) 14_454 5 ?
Sb4 Zr6 Zr4 140.86(5) 15_454 5 ?
Sb4 Zr6 Zr4 50.21(4) 16_444 5 ?
Sb2 Zr6 Zr4 47.65(5) 16_444 5 ?
Sb2 Zr6 Zr4 89.73(7) 15_454 5 ?
Zr3 Zr6 Zr4 98.780(15) 13_444 5 ?
Zr3 Zr6 Zr4 98.780(15) 13_454 5 ?
Sb1 Zr6 Zr4 103.65(6) 5 5_455 ?
Sb1 Zr6 Zr4 56.91(4) 6_455 5_455 ?
Sb4 Zr6 Zr4 80.77(6) 13_444 5_455 ?
Sb4 Zr6 Zr4 140.95(7) 14_454 5_455 ?
Sb4 Zr6 Zr4 50.21(4) 15_454 5_455 ?
Sb4 Zr6 Zr4 140.86(5) 16_444 5_455 ?
Sb2 Zr6 Zr4 89.73(7) 16_444 5_455 ?
Sb2 Zr6 Zr4 47.65(5) 15_454 5_455 ?
Zr3 Zr6 Zr4 98.780(15) 13_444 5_455 ?
Zr3 Zr6 Zr4 98.780(15) 13_454 5_455 ?
Zr4 Zr6 Zr4 133.82(11) 5 5_455 ?
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 Zr5 2.837(2) 11_455 ?
Sb1 Zr6 2.8458(19) 5 ?
Sb1 Zr3 3.0212(13) 9 ?
Sb1 Sb2 3.1068(18) 11 ?
Sb1 Zr4 3.1944(16) . ?
Sb1 Zr2 3.218(3) 11 ?
Sb1 Sb1 3.226(3) 2_665 ?
Sb1 Sb4 3.266(3) 12 ?
Sb2 Zr4 2.803(2) 11 ?
Sb2 Zr2 2.821(2) . ?
Sb2 Zr1 3.059(3) 7_554 ?
Sb2 Sb1 3.1068(18) 12_545 ?
Sb2 Zr6 3.160(3) 7_554 ?
Sb2 Sb2 3.171(2) 2_655 ?
Sb2 Zr5 3.2047(12) . ?
Sb2 Sb3 3.213(2) 11 ?
Sb3 Zr5 2.854(2) 11_455 ?
Sb3 Zr1 2.9017(17) 5 ?
Sb3 Zr1 2.999(3) . ?
Sb3 Zr2 3.1044(18) 11 ?
Sb3 Sb2 3.213(2) 12_545 ?
Sb3 Zr4 3.408(3) . ?
Sb4 Zr4 2.910(3) 11 ?
Sb4 Zr3 2.9309(19) . ?
Sb4 Zr6 2.972(3) 13_454 ?
Sb4 Zr6 3.0430(19) 7_554 ?
Sb4 Sb1 3.266(3) 11_455 ?
Sb5 Zr2 2.950(2) . ?
Sb5 Zr2 2.950(2) 13_454 ?
Sb5 Zr1 2.963(2) 11 ?
Sb5 Zr1 2.963(2) 7_554 ?
Zr1 Sb3 2.9017(18) 6_455 ?
Zr1 Sb3 2.9017(18) 5 ?
Zr1 Sb5 2.963(2) 11_455 ?
Zr1 Sb5 2.963(2) 12_545 ?
Zr1 Sb3 2.999(3) 2 ?
Zr1 Sb2 3.059(3) 16_444 ?
Zr1 Sb2 3.059(3) 15_454 ?
Zr1 Zr2 3.6786(13) 15_444 ?
Zr1 Zr2 3.6786(14) 15_454 ?
Zr2 Sb2 2.821(2) 2 ?
Zr2 Sb5 2.950(2) 2 ?
Zr2 Sb3 3.1044(18) 11_455 ?
Zr2 Sb3 3.1044(18) 12_545 ?
Zr2 Sb1 3.218(3) 12_545 ?
Zr2 Sb1 3.218(3) 11_455 ?
Zr2 Zr5 3.6292(16) 1_545 ?
Zr2 Zr5 3.6292(16) . ?
Zr2 Zr1 3.6786(14) 7_554 ?
Zr2 Zr1 3.6786(14) 7_454 ?
Zr3 Sb4 2.9309(19) 2 ?
Zr3 Sb4 2.9309(19) 4 ?
Zr3 Sb4 2.9309(19) 3 ?
Zr3 Sb1 3.0212(13) 9_444 ?
Zr3 Sb1 3.0212(13) 12_545 ?
Zr3 Sb1 3.0212(13) 11_455 ?
Zr3 Sb1 3.0212(13) 10_554 ?
Zr3 Zr6 3.6745(12) 7_554 ?
Zr3 Zr6 3.6745(12) 13_444 ?
Zr3 Zr6 3.6745(12) 13_454 ?
Zr3 Zr6 3.6745(12) 7_454 ?
Zr4 Sb2 2.803(2) 11_455 ?
Zr4 Sb2 2.803(2) 12_545 ?
Zr4 Sb4 2.910(3) 11_455 ?
Zr4 Sb4 2.910(3) 12_545 ?
Zr4 Sb1 3.1944(17) 2 ?
Zr4 Sb3 3.408(3) 2 ?
Zr4 Zr5 3.5769(13) 11_445 ?
Zr4 Zr5 3.5769(13) 11_455 ?
Zr4 Zr6 3.6794(16) 5 ?
Zr4 Zr6 3.6794(16) 5_455 ?
Zr5 Sb1 2.837(2) 11_455 ?
Zr5 Sb1 2.837(2) 12 ?
Zr5 Sb3 2.854(2) 12 ?
Zr5 Sb3 2.854(2) 11_455 ?
Zr5 Sb2 3.2047(12) 2_565 ?
Zr5 Zr4 3.5769(13) 11_455 ?
Zr5 Zr4 3.5769(13) 11 ?
Zr5 Zr2 3.6292(16) 1_565 ?
Zr6 Sb1 2.8458(19) 5 ?
Zr6 Sb1 2.8457(19) 6_455 ?
Zr6 Sb4 2.972(3) 13_444 ?
Zr6 Sb4 2.972(3) 14_454 ?
Zr6 Sb4 3.0430(19) 15_454 ?
Zr6 Sb4 3.0430(19) 16_444 ?
Zr6 Sb2 3.160(3) 16_444 ?
Zr6 Sb2 3.160(3) 15_454 ?
Zr6 Zr3 3.6745(12) 13_444 ?
Zr6 Zr3 3.6745(12) 13_454 ?
Zr6 Zr4 3.6794(16) 5 ?
Zr6 Zr4 3.6794(16) 5_455 ?
