#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/87/2208743.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208743
loop_
_publ_author_name
'Salloum, D.'
'Gougeon, P.'
'Potel, M.'
_publ_section_title
;
 Ho~0.76~In~1.68~Mo₁₅Se₁₉
;
_journal_coeditor_code           WM2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i83
_journal_page_last               i85
_journal_paper_doi               10.1107/S1600536806007446
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ho0.76 In1.68 Mo15 Se19'
_chemical_formula_structural     'Ho0.76 In1.68 Mo15 Se19'
_chemical_formula_sum            'Ho0.76 In1.68 Mo15 Se19'
_chemical_formula_weight         3258.98
_chemical_name_systematic
;
holmium indium molybdenum selenide
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.79690(10)
_cell_length_b                   9.79690(10)
_cell_length_c                   19.3973(4)
_cell_measurement_reflns_used    31521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.04
_cell_volume                     1612.31(4)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28264
_diffrn_reflns_theta_full        35.05
_diffrn_reflns_theta_max         35.05
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.080
_exptl_absorpt_correction_T_max  0.3453
_exptl_absorpt_correction_T_min  0.0942
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaar & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.635
_refine_diff_density_min         -2.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+0.2653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                1625
_reflns_number_total             2436
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2003.cif
_cod_data_source_block           I
_cod_database_code               2208743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mo Mo1 0.16651(5) 0.01597(5) 0.55715(2) 0.00634(10) Uani d . 1
Mo Mo2 0.68338(5) 0.18637(5) 0.63335(2) 0.00570(10) Uani d . 1
Mo Mo3 0.51229(7) 0.16779(7) 0.7500 0.00581(12) Uani d S 1
Se Se1 0.03516(6) -0.28658(6) 0.55165(3) 0.00840(11) Uani d . 1
Se Se2 0.38029(6) 0.00931(6) 0.63934(3) 0.00904(12) Uani d . 1
Se Se3 0.35216(8) 0.31290(9) 0.7500 0.00907(15) Uani d S 1
Se Se4 0.0000 0.0000 0.66099(5) 0.0201(2) Uani d S 1
Se Se5 0.6667 0.3333 0.52947(5) 0.00926(18) Uani d S 1
In In 0.6667 0.3333 0.37147(6) 0.0356(4) Uani d SP 0.842(3)
Ho Ho -0.20999(18) -0.17299(16) 0.7500 0.0135(4) Uani d SP 0.2553(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
Ho Ho -0.2175 4.6783 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Se4 Mo1 Se1 . 10_556 176.38(3)
Se4 Mo1 Se1 . . 91.489(17)
Se1 Mo1 Se1 10_556 . 89.250(17)
Se4 Mo1 Se1 . 3 90.580(17)
Se1 Mo1 Se1 10_556 3 88.377(17)
Se1 Mo1 Se1 . 3 174.56(3)
Se4 Mo1 Se2 . . 90.72(2)
Se1 Mo1 Se2 10_556 . 92.86(2)
Se1 Mo1 Se2 . . 86.74(2)
Se1 Mo1 Se2 3 . 98.27(2)
Se4 Mo1 Mo1 . 4 57.990(13)
Se1 Mo1 Mo1 10_556 4 119.638(17)
Se1 Mo1 Mo1 . 4 59.39(2)
Se1 Mo1 Mo1 3 4 117.90(2)
Se2 Mo1 Mo1 . 4 130.04(2)
Se4 Mo1 Mo1 . 3 57.990(13)
Se1 Mo1 Mo1 10_556 3 118.656(17)
Se1 Mo1 Mo1 . 3 119.34(2)
Se1 Mo1 Mo1 3 3 57.95(2)
Se2 Mo1 Mo1 . 3 137.221(19)
Mo1 Mo1 Mo1 4 3 60.0
Se4 Mo1 Mo1 . 9_556 118.092(16)
Se1 Mo1 Mo1 10_556 9_556 59.53(2)
Se1 Mo1 Mo1 . 9_556 57.673(15)
Se1 Mo1 Mo1 3 9_556 116.97(2)
Se2 Mo1 Mo1 . 9_556 132.37(2)
Mo1 Mo1 Mo1 4 9_556 60.125(11)
Mo1 Mo1 Mo1 3 9_556 90.0
Se4 Mo1 Mo1 . 10_556 118.092(16)
Se1 Mo1 Mo1 10_556 10_556 58.53(2)
Se1 Mo1 Mo1 . 10_556 117.42(2)
Se1 Mo1 Mo1 3 10_556 57.236(15)
Se2 Mo1 Mo1 . 10_556 139.85(2)
Mo1 Mo1 Mo1 4 10_556 90.0
Mo1 Mo1 Mo1 3 10_556 60.125(11)
Mo1 Mo1 Mo1 9_556 10_556 59.75(2)
Se4 Mo1 In . 7_656 99.688(19)
Se1 Mo1 In 10_556 7_656 83.419(19)
Se1 Mo1 In . 7_656 47.705(14)
Se1 Mo1 In 3 7_656 136.719(18)
Se2 Mo1 In . 7_656 40.278(15)
Mo1 Mo1 In 4 7_656 102.863(18)
Mo1 Mo1 In 3 7_656 156.315(16)
Mo1 Mo1 In 9_556 7_656 94.923(17)
Mo1 Mo1 In 10_556 7_656 140.93(2)
Se5 Mo2 Se2 . . 92.189(17)
Se5 Mo2 Se2 . 3_655 91.227(17)
Se2 Mo2 Se2 . 3_655 174.78(3)
Se5 Mo2 Mo2 . 3_655 58.444(12)
Se2 Mo2 Mo2 . 3_655 120.20(2)
Se2 Mo2 Mo2 3_655 3_655 58.72(2)
Se5 Mo2 Mo2 . 4_665 58.444(12)
Se2 Mo2 Mo2 . 4_665 60.26(2)
Se2 Mo2 Mo2 3_655 4_665 118.66(2)
Mo2 Mo2 Mo2 3_655 4_665 60.0
Se5 Mo2 Se1 . 4_655 90.55(2)
Se2 Mo2 Se1 . 4_655 86.15(2)
Se2 Mo2 Se1 3_655 4_655 97.77(2)
Mo2 Mo2 Se1 3_655 4_655 137.526(19)
Mo2 Mo2 Se1 4_665 4_655 130.30(2)
Se5 Mo2 Se3 . 3_655 175.06(3)
Se2 Mo2 Se3 . 3_655 85.50(2)
Se2 Mo2 Se3 3_655 3_655 90.79(2)
Mo2 Mo2 Se3 3_655 3_655 119.183(18)
Mo2 Mo2 Se3 4_665 3_655 116.678(19)
Se1 Mo2 Se3 4_655 3_655 93.64(2)
Se5 Mo2 Mo3 . 3_655 120.52(2)
Se2 Mo2 Mo3 . 3_655 116.98(2)
Se2 Mo2 Mo3 3_655 3_655 57.814(17)
Mo2 Mo2 Mo3 3_655 3_655 62.086(16)
Mo2 Mo2 Mo3 4_665 3_655 91.285(15)
Se1 Mo2 Mo3 4_655 3_655 138.15(2)
Se3 Mo2 Mo3 3_655 3_655 57.21(2)
Se5 Mo2 Mo3 . . 118.65(2)
Se2 Mo2 Mo3 . . 57.630(18)
Se2 Mo2 Mo3 3_655 . 117.19(2)
Mo2 Mo2 Mo3 3_655 . 90.204(15)
Mo2 Mo2 Mo3 4_665 . 60.216(15)
Se1 Mo2 Mo3 4_655 . 131.91(2)
Se3 Mo2 Mo3 3_655 . 56.463(19)
Mo3 Mo2 Mo3 3_655 . 59.43(2)
Se5 Mo2 In . 7_656 113.462(19)
Se2 Mo2 In . 7_656 43.269(13)
Se2 Mo2 In 3_655 7_656 137.970(17)
Mo2 Mo2 In 3_655 7_656 163.303(19)
Mo2 Mo2 In 4_665 7_656 103.341(19)
Se1 Mo2 In 4_655 7_656 51.183(17)
Se3 Mo2 In 3_655 7_656 67.56(2)
Mo3 Mo2 In 3_655 7_656 123.41(2)
Mo3 Mo2 In . 7_656 81.293(19)
Se3 Mo3 Se2 3_655 . 87.80(2)
Se3 Mo3 Se2 3_655 8_557 87.80(2)
Se2 Mo3 Se2 . 8_557 112.27(3)
Se3 Mo3 Se3 3_655 . 176.59(3)
Se2 Mo3 Se3 . . 94.09(2)
Se2 Mo3 Se3 8_557 . 94.09(2)
Se3 Mo3 Mo2 3_655 11_667 118.011(16)
Se2 Mo3 Mo2 . 11_667 150.76(3)
Se2 Mo3 Mo2 8_557 11_667 59.337(15)
Se3 Mo3 Mo2 . 11_667 60.904(15)
Se3 Mo3 Mo2 3_655 4_665 118.011(16)
Se2 Mo3 Mo2 . 4_665 59.337(15)
Se2 Mo3 Mo2 8_557 4_665 150.76(3)
Se3 Mo3 Mo2 . 4_665 60.904(15)
Mo2 Mo3 Mo2 11_667 4_665 112.72(3)
Se3 Mo3 Mo3 3_655 4_665 118.43(3)
Se2 Mo3 Mo3 . 4_665 120.47(2)
Se2 Mo3 Mo3 8_557 4_665 120.47(2)
Se3 Mo3 Mo3 . 4_665 58.17(3)
Mo2 Mo3 Mo3 11_667 4_665 61.188(17)
Mo2 Mo3 Mo3 4_665 4_665 61.188(17)
Se3 Mo3 Mo3 3_655 3_655 58.43(3)
Se2 Mo3 Mo3 . 3_655 116.97(2)
Se2 Mo3 Mo3 8_557 3_655 116.97(2)
Se3 Mo3 Mo3 . 3_655 118.17(3)
Mo2 Mo3 Mo3 11_667 3_655 89.748(15)
Mo2 Mo3 Mo3 4_665 3_655 89.748(15)
Mo3 Mo3 Mo3 4_665 3_655 60.0
Se3 Mo3 Mo2 3_655 8_557 60.314(14)
Se2 Mo3 Mo2 . 8_557 145.40(3)
Se2 Mo3 Mo2 8_557 8_557 57.667(15)
Se3 Mo3 Mo2 . 8_557 118.486(16)
Mo2 Mo3 Mo2 11_667 8_557 57.698(17)
Mo2 Mo3 Mo2 4_665 8_557 145.81(3)
Mo3 Mo3 Mo2 4_665 8_557 88.722(14)
Mo3 Mo3 Mo2 3_655 8_557 59.383(16)
Se3 Mo3 Mo2 3_655 . 60.314(14)
Se2 Mo3 Mo2 . . 57.667(15)
Se2 Mo3 Mo2 8_557 . 145.40(3)
Se3 Mo3 Mo2 . . 118.486(16)
Mo2 Mo3 Mo2 11_667 . 145.81(3)
Mo2 Mo3 Mo2 4_665 . 57.698(17)
Mo3 Mo3 Mo2 4_665 . 88.722(14)
Mo3 Mo3 Mo2 3_655 . 59.383(16)
Mo2 Mo3 Mo2 8_557 . 109.71(3)
Se3 Mo3 Ho 3_655 3 118.21(4)
Se2 Mo3 Ho . 3 61.851(19)
Se2 Mo3 Ho 8_557 3 61.851(19)
Se3 Mo3 Ho . 3 65.19(4)
Mo2 Mo3 Ho 11_667 3 92.11(2)
Mo2 Mo3 Ho 4_665 3 92.11(2)
Mo3 Mo3 Ho 4_665 3 123.36(4)
Mo3 Mo3 Ho 3_655 3 176.64(4)
Mo2 Mo3 Ho 8_557 3 119.517(18)
Mo2 Mo3 Ho . 3 119.517(18)
Mo1 Se1 Mo1 9_556 . 63.80(2)
Mo1 Se1 Mo1 9_556 4 63.24(2)
Mo1 Se1 Mo1 . 4 62.66(2)
Mo1 Se1 Mo2 9_556 3_545 131.54(2)
Mo1 Se1 Mo2 . 3_545 129.02(2)
Mo1 Se1 Mo2 4 3_545 82.00(2)
Mo1 Se1 In 9_556 7_656 134.69(2)
Mo1 Se1 In . 7_656 99.386(18)
Mo1 Se1 In 4 7_656 148.54(3)
Mo2 Se1 In 3_545 7_656 92.48(2)
Mo3 Se2 Mo2 . . 64.703(19)
Mo3 Se2 Mo2 . 4_665 62.848(18)
Mo2 Se2 Mo2 . 4_665 61.02(2)
Mo3 Se2 Mo1 . . 130.30(3)
Mo2 Se2 Mo1 . . 127.66(2)
Mo2 Se2 Mo1 4_665 . 81.96(2)
Mo3 Se2 Ho . 3 64.54(3)
Mo2 Se2 Ho . 3 129.24(3)
Mo2 Se2 Ho 4_665 3 95.61(4)
Mo1 Se2 Ho . 3 87.01(3)
Mo3 Se2 In . 7_656 117.17(3)
Mo2 Se2 In . 7_656 102.597(19)
Mo2 Se2 In 4_665 7_656 162.70(2)
Mo1 Se2 In . 7_656 106.76(2)
Ho Se2 In 3 7_656 99.69(4)
Mo3 Se3 Mo3 4_665 . 63.41(3)
Mo3 Se3 Mo2 4_665 11_667 63.224(17)
Mo3 Se3 Mo2 . 11_667 61.881(17)
Mo3 Se3 Mo2 4_665 4_665 63.224(17)
Mo3 Se3 Mo2 . 4_665 61.881(17)
Mo2 Se3 Mo2 11_667 4_665 114.35(3)
Mo3 Se3 Ho 4_665 4 163.64(5)
Mo3 Se3 Ho . 4 132.95(5)
Mo2 Se3 Ho 11_667 4 121.145(17)
Mo2 Se3 Ho 4_665 4 121.145(17)
Mo3 Se3 Ho 4_665 3 125.83(4)
Mo3 Se3 Ho . 3 62.42(3)
Mo2 Se3 Ho 11_667 3 91.10(2)
Mo2 Se3 Ho 4_665 3 91.10(2)
Ho Se3 Ho 4 3 70.53(6)
Mo3 Se3 In 4_665 2_665 87.95(2)
Mo3 Se3 In . 2_665 136.807(19)
Mo2 Se3 In 11_667 2_665 76.790(18)
Mo2 Se3 In 4_665 2_665 134.33(3)
Ho Se3 In 4 2_665 78.44(3)
Ho Se3 In 3 2_665 134.15(2)
Mo3 Se3 In 4_665 7_666 87.95(2)
Mo3 Se3 In . 7_666 136.807(19)
Mo2 Se3 In 11_667 7_666 134.33(3)
Mo2 Se3 In 4_665 7_666 76.790(18)
Ho Se3 In 4 7_666 78.44(3)
Ho Se3 In 3 7_666 134.15(2)
In Se3 In 2_665 7_666 66.97(3)
Mo1 Se4 Mo1 4 3 64.02(3)
Mo1 Se4 Mo1 4 . 64.02(3)
Mo1 Se4 Mo1 3 . 64.02(3)
Mo1 Se4 Ho 4 4 148.11(3)
Mo1 Se4 Ho 3 4 95.32(2)
Mo1 Se4 Ho . 4 130.75(3)
Mo1 Se4 Ho 4 3 130.75(3)
Mo1 Se4 Ho 3 3 148.11(3)
Mo1 Se4 Ho . 3 95.32(2)
Ho Se4 Ho 4 3 79.77(4)
Mo1 Se4 Ho 4 . 95.32(2)
Mo1 Se4 Ho 3 . 130.75(3)
Mo1 Se4 Ho . . 148.11(3)
Ho Se4 Ho 4 . 79.77(4)
Ho Se4 Ho 3 . 79.77(4)
Mo2 Se5 Mo2 3_655 . 63.11(2)
Mo2 Se5 Mo2 3_655 4_665 63.11(2)
Mo2 Se5 Mo2 . 4_665 63.11(2)
Mo2 Se5 In 3_655 . 142.822(15)
Mo2 Se5 In . . 142.822(15)
Mo2 Se5 In 4_665 . 142.822(15)
Se5 In Se2 . 7_656 93.80(2)
Se5 In Se2 . 9_666 93.80(2)
Se2 In Se2 7_656 9_666 119.564(5)
Se5 In Se2 . 10_556 93.80(2)
Se2 In Se2 7_656 10_556 119.564(5)
Se2 In Se2 9_666 10_556 119.564(5)
Se5 In Se1 . 7_656 64.840(19)
Se2 In Se1 7_656 7_656 65.026(13)
Se2 In Se1 9_666 7_656 64.880(14)
Se2 In Se1 10_556 7_656 158.64(4)
Se5 In Se1 . 10_556 64.840(19)
Se2 In Se1 7_656 10_556 64.880(14)
Se2 In Se1 9_666 10_556 158.64(4)
Se2 In Se1 10_556 10_556 65.026(13)
Se1 In Se1 7_656 10_556 103.23(2)
Se5 In Se1 . 9_666 64.840(19)
Se2 In Se1 7_656 9_666 158.64(4)
Se2 In Se1 9_666 9_666 65.026(13)
Se2 In Se1 10_556 9_666 64.880(14)
Se1 In Se1 7_656 9_666 103.23(2)
Se1 In Se1 10_556 9_666 103.23(2)
Se5 In Se3 . 9_556 123.487(14)
Se2 In Se3 7_656 9_556 55.274(16)
Se2 In Se3 9_666 9_556 141.57(4)
Se2 In Se3 10_556 9_556 71.125(17)
Se1 In Se3 7_656 9_556 119.728(14)
Se1 In Se3 10_556 9_556 59.375(11)
Se1 In Se3 9_666 9_556 135.828(14)
Se5 In Se3 . 10_656 123.487(14)
Se2 In Se3 7_656 10_656 71.125(17)
Se2 In Se3 9_666 10_656 55.274(16)
Se2 In Se3 10_556 10_656 141.57(4)
Se1 In Se3 7_656 10_656 59.375(11)
Se1 In Se3 10_556 10_656 135.828(14)
Se1 In Se3 9_666 10_656 119.728(14)
Se3 In Se3 9_556 10_656 92.49(2)
Se5 In Se3 . 7_666 123.487(14)
Se2 In Se3 7_656 7_666 141.57(4)
Se2 In Se3 9_666 7_666 71.125(17)
Se2 In Se3 10_556 7_666 55.274(15)
Se1 In Se3 7_656 7_666 135.829(14)
Se1 In Se3 10_556 7_666 119.727(14)
Se1 In Se3 9_666 7_666 59.375(11)
Se3 In Se3 9_556 7_666 92.49(2)
Se3 In Se3 10_656 7_666 92.49(2)
Se5 In Mo2 . 9_666 91.190(16)
Se2 In Mo2 7_656 9_666 85.861(11)
Se2 In Mo2 9_666 9_666 34.134(11)
Se2 In Mo2 10_556 9_666 153.608(13)
Se1 In Mo2 7_656 9_666 36.333(10)
Se1 In Mo2 10_556 9_666 139.26(2)
Se1 In Mo2 9_666 9_666 94.266(12)
Se3 In Mo2 9_556 9_666 126.11(2)
Se3 In Mo2 10_656 9_666 35.650(9)
Se3 In Mo2 7_666 9_666 100.888(15)
Se5 In Mo2 . 7_656 91.190(16)
Se2 In Mo2 7_656 7_656 34.134(11)
Se2 In Mo2 9_666 7_656 153.608(13)
Se2 In Mo2 10_556 7_656 85.861(11)
Se1 In Mo2 7_656 7_656 94.266(12)
Se1 In Mo2 10_556 7_656 36.333(10)
Se1 In Mo2 9_666 7_656 139.26(2)
Se3 In Mo2 9_556 7_656 35.649(9)
Se3 In Mo2 10_656 7_656 100.888(15)
Se3 In Mo2 7_666 7_656 126.11(2)
Mo2 In Mo2 9_666 7_656 119.9570(10)
Se5 In Mo2 . 10_556 91.190(16)
Se2 In Mo2 7_656 10_556 153.608(13)
Se2 In Mo2 9_666 10_556 85.861(11)
Se2 In Mo2 10_556 10_556 34.134(11)
Se1 In Mo2 7_656 10_556 139.26(2)
Se1 In Mo2 10_556 10_556 94.266(12)
Se1 In Mo2 9_666 10_556 36.333(10)
Se3 In Mo2 9_556 10_556 100.888(15)
Se3 In Mo2 10_656 10_556 126.11(2)
Se3 In Mo2 7_666 10_556 35.650(9)
Mo2 In Mo2 9_666 10_556 119.9570(10)
Mo2 In Mo2 7_656 10_556 119.9570(10)
Se5 In Ho . 9_656 120.935(16)
Se2 In Ho 7_656 9_656 37.513(19)
Se2 In Ho 9_666 9_656 90.18(2)
Se2 In Ho 10_556 9_656 133.45(3)
Se1 In Ho 7_656 9_656 64.173(16)
Se1 In Ho 10_556 9_656 100.582(19)
Se1 In Ho 9_666 9_656 155.19(2)
Se3 In Ho 9_556 9_656 64.13(2)
Se3 In Ho 10_656 9_656 35.66(2)
Se3 In Ho 7_666 9_656 113.45(3)
Mo2 In Ho 9_666 9_656 62.630(18)
Mo2 In Ho 7_656 9_656 65.238(19)
Mo2 In Ho 10_556 9_656 147.84(3)
Se5 In Ho . 7_556 120.935(16)
Se2 In Ho 7_656 7_556 90.18(2)
Se2 In Ho 9_666 7_556 133.45(3)
Se2 In Ho 10_556 7_556 37.513(19)
Se1 In Ho 7_656 7_556 155.19(2)
Se1 In Ho 10_556 7_556 64.172(16)
Se1 In Ho 9_666 7_556 100.582(19)
Se3 In Ho 9_556 7_556 35.66(2)
Se3 In Ho 10_656 7_556 113.45(3)
Se3 In Ho 7_666 7_556 64.13(2)
Mo2 In Ho 9_666 7_556 147.84(3)
Mo2 In Ho 7_656 7_556 62.630(18)
Mo2 In Ho 10_556 7_556 65.238(18)
Ho In Ho 9_656 7_556 95.95(2)
Se5 In Ho . 10_666 120.935(16)
Se2 In Ho 7_656 10_666 133.45(3)
Se2 In Ho 9_666 10_666 37.513(19)
Se2 In Ho 10_556 10_666 90.18(2)
Se1 In Ho 7_656 10_666 100.582(19)
Se1 In Ho 10_556 10_666 155.19(2)
Se1 In Ho 9_666 10_666 64.173(16)
Se3 In Ho 9_556 10_666 113.45(3)
Se3 In Ho 10_656 10_666 64.13(2)
Se3 In Ho 7_666 10_666 35.66(2)
Mo2 In Ho 9_666 10_666 65.238(19)
Mo2 In Ho 7_656 10_666 147.84(3)
Mo2 In Ho 10_556 10_666 62.630(18)
Ho In Ho 9_656 10_666 95.95(2)
Ho In Ho 7_556 10_666 95.95(2)
Se4 Ho Se4 8_557 . 84.46(5)
Se4 Ho Se3 8_557 3 88.65(4)
Se4 Ho Se3 . 3 88.65(4)
Se4 Ho Se2 8_557 4 163.32(6)
Se4 Ho Se2 . 4 86.49(2)
Se3 Ho Se2 3 4 105.14(4)
Se4 Ho Se2 8_557 11_557 86.49(2)
Se4 Ho Se2 . 11_557 163.32(6)
Se3 Ho Se2 3 11_557 105.14(4)
Se2 Ho Se2 4 11_557 98.60(5)
Se4 Ho Mo3 8_557 4 120.75(4)
Se4 Ho Mo3 . 4 120.75(4)
Se3 Ho Mo3 3 4 138.15(6)
Se2 Ho Mo3 4 4 53.61(3)
Se2 Ho Mo3 11_557 4 53.61(3)
Se4 Ho Se3 8_557 4 83.57(4)
Se4 Ho Se3 . 4 83.57(4)
Se3 Ho Se3 3 4 169.47(6)
Se2 Ho Se3 4 4 81.51(3)
Se2 Ho Se3 11_557 4 81.51(3)
Mo3 Ho Se3 4 4 52.38(3)
Se4 Ho Ho 8_557 4 50.12(2)
Se4 Ho Ho . 4 50.12(2)
Se3 Ho Ho 3 4 58.17(5)
Se2 Ho Ho 4 4 130.20(3)
Se2 Ho Ho 11_557 4 130.20(3)
Mo3 Ho Ho 4 4 163.68(7)
Se3 Ho Ho 4 4 111.30(5)
Se4 Ho Ho 8_557 3 50.12(2)
Se4 Ho Ho . 3 50.12(2)
Se3 Ho Ho 3 3 118.17(5)
Se2 Ho Ho 4 3 113.79(5)
Se2 Ho Ho 11_557 3 113.79(5)
Mo3 Ho Ho 4 3 103.68(7)
Se3 Ho Ho 4 3 51.30(5)
Ho Ho Ho 4 3 60.0
Se4 Ho In 8_557 7_556 153.40(5)
Se4 Ho In . 7_556 101.72(3)
Se3 Ho In 3 7_556 65.90(3)
Se2 Ho In 4 7_556 42.80(2)
Se2 Ho In 11_557 7_556 92.62(4)
Mo3 Ho In 4 7_556 78.51(3)
Se3 Ho In 4 7_556 122.64(3)
Ho Ho In 4 7_556 115.19(5)
Ho Ho In 3 7_556 149.064(16)
Se4 Ho In 8_557 2 101.72(3)
Se4 Ho In . 2 153.40(5)
Se3 Ho In 3 2 65.90(3)
Se2 Ho In 4 2 92.62(4)
Se2 Ho In 11_557 2 42.80(2)
Mo3 Ho In 4 2 78.51(3)
Se3 Ho In 4 2 122.64(3)
Ho Ho In 4 2 115.19(5)
Ho Ho In 3 2 149.064(16)
In Ho In 7_556 2 61.87(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Se4 . 2.5469(9) y
Mo1 Se1 10_556 2.5526(7) y
Mo1 Se1 . 2.5765(7) y
Mo1 Se1 3 2.6163(6) y
Mo1 Se2 . 2.6587(7) y
Mo1 Mo1 4 2.7001(7) y
Mo1 Mo1 3 2.7001(7) ?
Mo1 Mo1 9_556 2.7104(8) y
Mo1 Mo1 10_556 2.7104(8) ?
Mo1 Mo2 4_665 3.4666(6) ?
Mo1 In 7_656 4.6789(5) ?
Mo2 Se5 . 2.5290(8) y
Mo2 Se2 . 2.5862(6) y
Mo2 Se2 3_655 2.6275(7) y
Mo2 Mo2 3_655 2.6470(7) y
Mo2 Mo2 4_665 2.6470(7) ?
Mo2 Se1 4_655 2.6675(7) y
Mo2 Se3 3_655 2.6928(6) y
Mo2 Mo3 3_655 2.7179(5) y
Mo2 Mo3 . 2.7673(5) y
Mo2 In 7_656 4.4980(4) ?
Mo3 Se3 3_655 2.5836(9) y
Mo3 Se2 . 2.5851(6) y
Mo3 Se2 8_557 2.5851(6) y
Mo3 Se3 . 2.5908(9) y
Mo3 Mo2 11_667 2.7179(5) ?
Mo3 Mo2 4_665 2.7179(5) ?
Mo3 Mo3 4_665 2.7193(10) y
Mo3 Mo3 3_655 2.7193(10) ?
Mo3 Mo2 8_557 2.7673(5) ?
Mo3 Ho 3 2.8993(15) ?
Se1 Mo1 9_556 2.5526(7) ?
Se1 Mo1 4 2.6163(6) ?
Se1 Mo2 3_545 2.6675(7) ?
Se1 In 7_656 3.5079(7) ?
Se2 Mo2 4_665 2.6275(6) ?
Se2 Ho 3 2.8314(11) ?
Se2 In 7_656 3.1591(5) ?
Se3 Mo3 4_665 2.5836(9) ?
Se3 Mo2 11_667 2.6928(6) ?
Se3 Mo2 4_665 2.6928(6) ?
Se3 Ho 4 2.7270(16) ?
Se3 Ho 3 2.9690(16) ?
Se3 In 2_665 4.2704(9) ?
Se3 In 7_666 4.2704(9) ?
Se4 Mo1 4 2.5469(9) ?
Se4 Mo1 3 2.5469(9) ?
Se4 Ho 4 2.5689(13) ?
Se4 Ho 3 2.5689(13) ?
Se4 Ho . 2.5689(13) ?
Se5 Mo2 3_655 2.5290(8) ?
Se5 Mo2 4_665 2.5290(8) ?
In Se5 . 3.0647(15) y
In Se2 7_656 3.1591(5) y
In Se2 9_666 3.1591(5) ?
In Se2 10_556 3.1591(5) ?
In Se1 7_656 3.5079(7) y
In Se1 10_556 3.5079(7) ?
In Se1 9_666 3.5079(7) ?
In Se3 9_556 4.2704(9) ?
In Se3 10_656 4.2704(9) ?
In Se3 7_666 4.2704(9) ?
In Mo2 9_666 4.4980(4) ?
In Mo2 7_656 4.4980(4) ?
In Mo2 10_556 4.4980(4) ?
In Ho 9_656 4.5834(15) ?
In Ho 7_556 4.5834(15) ?
In Ho 10_666 4.5834(15) ?
Ho Se4 8_557 2.5689(13) y
Ho Se3 3 2.7270(16) y
Ho Se2 4 2.8314(11) y
Ho Se2 11_557 2.8314(11) y
Ho Mo3 4 2.8993(15) ?
Ho Se3 4 2.9690(16) y
Ho Ho 4 3.295(3) ?
Ho Ho 3 3.295(3) ?
Ho In 7_556 4.5834(15) ?
Ho In 2 4.5834(15) ?
