#------------------------------------------------------------------------------
#$Date: 2022-09-14 19:38:48 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/81/2208196.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_2208196
loop_
_publ_author_name
'Salloum, D.'
'Gougeon, P.'
'Potel, M.'
_publ_section_title
;
Na~2.54~Cs~1.14~Mo₉S₁₁, a quaternary reduced molybdenum sulfide containing
Mo₉ clusters.
;
_journal_coeditor_code           WM6131
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              35
_journal_page_last               i37
_journal_paper_doi               10.1107/S1600536806002984
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na2.54 Cs1.14 Mo9 S11'
_chemical_formula_structural     'Na2.54 Cs1.14 Mo9 S11'
_chemical_formula_sum            'Cs1.14 Mo9 Na2.54 S11'
_chemical_formula_weight         1425.92
_chemical_name_systematic
;
Sodium caesium nonamolybdenum undecasulfide
;
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.8888(2)
_cell_length_b                   9.8888(2)
_cell_length_c                   11.6398(3)
_cell_measurement_reflns_used    17022
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.12
_cell_measurement_theta_min      2.04
_cell_volume                     985.74(4)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'coordinates taken from an isostructural compound'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20415
_diffrn_reflns_theta_full        39.95
_diffrn_reflns_theta_max         39.95
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.802
_exptl_absorpt_correction_T_max  0.6780
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaar & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             1289
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.835
_refine_diff_density_min         -2.101
_refine_ls_extinction_coef       0.00082(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0145P)²+6.9989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                1618
_reflns_number_total             2112
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm6131.cif
_cod_database_code               2208196
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_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
_atom_site_type_symbol
Mo1 0.51974(3) 0.34462(3) -0.06086(2) 0.00738(6) Uani d . 1 Mo
Mo2 0.50528(4) 0.18070(4) -0.2500 0.00721(7) Uani d S 1 Mo
S1 0.36432(9) 0.05329(9) -0.06686(7) 0.00963(12) Uani d . 1 S
S2 0.65178(13) 0.03935(13) -0.2500 0.01112(18) Uani d S 1 S
S3 0.6667 0.3333 0.10097(11) 0.0120(2) Uani d S 1 S
Na 0.4276(3) 0.2611(3) 0.2500 0.0180(7) Uani d SP 0.845(11) Na
Cs1 0.0000 0.0000 0.0000 0.085(4) Uani d SP 0.57(3) Cs
Cs2 0.0000 0.0000 -0.109(7) 0.32(3) Uani d SP 0.284(18) Cs
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cs Cs -0.3680 2.1192 '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
S3 Mo1 S1 . . 90.34(2)
S3 Mo1 S1 . 4_665 90.18(2)
S1 Mo1 S1 . 4_665 175.50(3)
S3 Mo1 S2 . 4_665 172.18(3)
S1 Mo1 S2 . 4_665 88.17(3)
S1 Mo1 S2 4_665 4_665 90.71(3)
S3 Mo1 Mo1 . 4_665 57.175(17)
S1 Mo1 Mo1 . 4_665 118.54(2)
S1 Mo1 Mo1 4_665 4_665 58.31(2)
S2 Mo1 Mo1 4_665 4_665 117.18(2)
S3 Mo1 Mo1 . 3_655 57.175(17)
S1 Mo1 Mo1 . 3_655 58.56(2)
S1 Mo1 Mo1 4_665 3_655 118.28(2)
S2 Mo1 Mo1 4_665 3_655 115.83(2)
Mo1 Mo1 Mo1 4_665 3_655 60.0
S3 Mo1 S1 . 10 94.31(3)
S1 Mo1 S1 . 10 92.76(3)
S1 Mo1 S1 4_665 10 91.65(2)
S2 Mo1 S1 4_665 10 93.43(3)
Mo1 Mo1 S1 4_665 10 135.106(19)
Mo1 Mo1 S1 3_655 10 136.046(19)
S3 Mo1 Mo2 . 4_665 118.40(2)
S1 Mo1 Mo2 . 4_665 117.98(2)
S1 Mo1 Mo2 4_665 4_665 58.003(19)
S2 Mo1 Mo2 4_665 4_665 56.08(2)
Mo1 Mo1 Mo2 4_665 4_665 61.250(10)
Mo1 Mo1 Mo2 3_655 4_665 91.051(9)
S1 Mo1 Mo2 10 4_665 132.89(2)
S3 Mo1 Mo2 . . 117.49(2)
S1 Mo1 Mo2 . . 57.751(19)
S1 Mo1 Mo2 4_665 . 118.19(2)
S2 Mo1 Mo2 4_665 . 55.53(2)
Mo1 Mo1 Mo2 4_665 . 90.522(9)
Mo1 Mo1 Mo2 3_655 . 60.337(10)
S1 Mo1 Mo2 10 . 134.35(2)
Mo2 Mo1 Mo2 4_665 . 60.228(14)
S2 Mo2 S2 4_665 . 173.65(3)
S2 Mo2 S1 4_665 8 90.40(2)
S2 Mo2 S1 . 8 92.96(2)
S2 Mo2 S1 4_665 . 90.40(2)
S2 Mo2 S1 . . 92.96(2)
S1 Mo2 S1 8 . 116.00(4)
S2 Mo2 Mo1 4_665 3_655 118.018(14)
S2 Mo2 Mo1 . 3_655 59.877(12)
S1 Mo2 Mo1 8 3_655 149.68(2)
S1 Mo2 Mo1 . 3_655 57.675(18)
S2 Mo2 Mo1 4_665 12_655 118.018(14)
S2 Mo2 Mo1 . 12_655 59.877(12)
S1 Mo2 Mo1 8 12_655 57.675(18)
S1 Mo2 Mo1 . 12_655 149.68(2)
Mo1 Mo2 Mo1 3_655 12_655 111.016(16)
S2 Mo2 Mo2 4_665 3_655 117.00(3)
S2 Mo2 Mo2 . 3_655 56.64(3)
S1 Mo2 Mo2 8 3_655 117.96(2)
S1 Mo2 Mo2 . 3_655 117.96(2)
Mo1 Mo2 Mo2 3_655 3_655 60.325(11)
Mo1 Mo2 Mo2 12_655 3_655 60.325(11)
S2 Mo2 Mo2 4_665 4_665 57.00(3)
S2 Mo2 Mo2 . 4_665 116.64(3)
S1 Mo2 Mo2 8 4_665 116.63(2)
S1 Mo2 Mo2 . 4_665 116.63(2)
Mo1 Mo2 Mo2 3_655 4_665 89.459(9)
Mo1 Mo2 Mo2 12_655 4_665 89.459(9)
Mo2 Mo2 Mo2 3_655 4_665 60.0
S2 Mo2 Mo1 4_665 . 59.643(12)
S2 Mo2 Mo1 . . 118.133(14)
S1 Mo2 Mo1 8 . 147.52(2)
S1 Mo2 Mo1 . . 57.184(18)
Mo1 Mo2 Mo1 3_655 . 58.413(10)
Mo1 Mo2 Mo1 12_655 . 145.365(16)
Mo2 Mo2 Mo1 3_655 . 88.958(9)
Mo2 Mo2 Mo1 4_665 . 59.446(10)
S2 Mo2 Mo1 4_665 8 59.643(12)
S2 Mo2 Mo1 . 8 118.133(14)
S1 Mo2 Mo1 8 8 57.184(18)
S1 Mo2 Mo1 . 8 147.52(2)
Mo1 Mo2 Mo1 3_655 8 145.365(16)
Mo1 Mo2 Mo1 12_655 8 58.413(10)
Mo2 Mo2 Mo1 3_655 8 88.958(9)
Mo2 Mo2 Mo1 4_665 8 59.446(10)
Mo1 Mo2 Mo1 . 8 109.551(16)
S2 Mo2 Na 4_665 9 112.55(6)
S2 Mo2 Na . 9 73.80(6)
S1 Mo2 Na 8 9 60.53(2)
S1 Mo2 Na . 9 60.53(2)
Mo1 Mo2 Na 3_655 9 96.43(3)
Mo1 Mo2 Na 12_655 9 96.43(3)
Mo2 Mo2 Na 3_655 9 130.44(6)
Mo2 Mo2 Na 4_665 9 169.56(6)
Mo1 Mo2 Na . 9 116.78(2)
Mo1 Mo2 Na 8 9 116.78(2)
Mo1 S1 Mo1 . 3_655 63.13(2)
Mo1 S1 Mo2 . . 65.07(2)
Mo1 S1 Mo2 3_655 . 64.32(2)
Mo1 S1 Mo1 . 9 135.54(3)
Mo1 S1 Mo1 3_655 9 88.35(2)
Mo2 S1 Mo1 . 9 133.99(3)
Mo1 S1 Na . 9 132.93(5)
Mo1 S1 Na 3_655 9 105.99(6)
Mo2 S1 Na . 9 69.19(4)
Mo1 S1 Na 9 9 85.58(5)
Mo1 S1 Cs2 . . 100.12(2)
Mo1 S1 Cs2 3_655 . 162.0(5)
Mo2 S1 Cs2 . . 103.6(13)
Mo1 S1 Cs2 9 . 109.3(8)
Na S1 Cs2 9 . 80.0(10)
Mo1 S1 Cs1 . . 99.37(2)
Mo1 S1 Cs1 3_655 . 157.81(3)
Mo2 S1 Cs1 . . 122.78(3)
Mo1 S1 Cs1 9 . 96.76(2)
Na S1 Cs1 9 . 95.95(6)
Mo1 S1 Cs2 . 7 97.69(12)
Mo1 S1 Cs2 3_655 7 143.5(9)
Mo2 S1 Cs2 . 7 138.4(9)
Mo1 S1 Cs2 9 7 85.5(6)
Na S1 Cs2 9 7 109.4(8)
Mo2 S2 Mo2 3_655 . 66.35(3)
Mo2 S2 Mo1 3_655 3_655 64.83(2)
Mo2 S2 Mo1 . 3_655 64.04(2)
Mo2 S2 Mo1 3_655 12_655 64.83(2)
Mo2 S2 Mo1 . 12_655 64.04(2)
Mo1 S2 Mo1 3_655 12_655 117.91(4)
Mo2 S2 Na 3_655 7_655 159.02(8)
Mo2 S2 Na . 7_655 134.63(8)
Mo1 S2 Na 3_655 7_655 120.10(2)
Mo1 S2 Na 12_655 7_655 120.10(2)
Mo2 S2 Na 3_655 9 127.55(6)
Mo2 S2 Na . 9 61.20(5)
Mo1 S2 Na 3_655 9 91.61(4)
Mo1 S2 Na 12_655 9 91.61(4)
Na S2 Na 7_655 9 73.43(11)
Mo2 S2 Cs2 3_655 1_655 89.57(3)
Mo2 S2 Cs2 . 1_655 146.4(7)
Mo1 S2 Cs2 3_655 1_655 84.9(10)
Mo1 S2 Cs2 12_655 1_655 127.9(9)
Na S2 Cs2 7_655 1_655 71.36(18)
Na S2 Cs2 9 1_655 136.7(5)
Mo2 S2 Cs2 3_655 8_655 89.57(3)
Mo2 S2 Cs2 . 8_655 146.4(7)
Mo1 S2 Cs2 3_655 8_655 127.9(9)
Mo1 S2 Cs2 12_655 8_655 84.9(10)
Na S2 Cs2 7_655 8_655 71.36(18)
Na S2 Cs2 9 8_655 136.7(5)
Cs2 S2 Cs2 1_655 8_655 48(2)
Mo1 S3 Mo1 3_655 4_665 65.65(3)
Mo1 S3 Mo1 3_655 . 65.65(3)
Mo1 S3 Mo1 4_665 . 65.65(3)
Mo1 S3 Na 3_655 3_655 92.62(4)
Mo1 S3 Na 4_665 3_655 125.01(5)
Mo1 S3 Na . 3_655 150.54(5)
Mo1 S3 Na 3_655 4_665 150.54(5)
Mo1 S3 Na 4_665 4_665 92.62(4)
Mo1 S3 Na . 4_665 125.01(5)
Na S3 Na 3_655 4_665 83.77(6)
Mo1 S3 Na 3_655 . 125.01(5)
Mo1 S3 Na 4_665 . 150.54(5)
Mo1 S3 Na . . 92.62(4)
Na S3 Na 3_655 . 83.77(6)
Na S3 Na 4_665 . 83.77(6)
S2 Na S3 7_655 8_556 91.48(7)
S2 Na S3 7_655 . 91.48(7)
S3 Na S3 8_556 . 79.12(9)
S2 Na S1 7_655 5 116.97(7)
S3 Na S1 8_556 5 83.28(4)
S3 Na S1 . 5 146.86(11)
S2 Na S1 7_655 10 116.97(7)
S3 Na S1 8_556 10 146.86(11)
S3 Na S1 . 10 83.28(4)
S1 Na S1 5 10 97.06(8)
S2 Na Mo2 7_655 10 148.43(11)
S3 Na Mo2 8_556 10 112.42(7)
S3 Na Mo2 . 10 112.42(7)
S1 Na Mo2 5 10 50.28(4)
S1 Na Mo2 10 10 50.28(4)
S2 Na S2 7_655 10 166.57(11)
S3 Na S2 8_556 10 78.22(7)
S3 Na S2 . 10 78.22(7)
S1 Na S2 5 10 70.80(6)
S1 Na S2 10 10 70.80(6)
Mo2 Na S2 10 10 45.00(4)
S2 Na Na 7_655 4_665 121.92(9)
S3 Na Na 8_556 4_665 48.11(3)
S3 Na Na . 4_665 48.11(3)
S1 Na Na 5 4_665 99.78(9)
S1 Na Na 10 4_665 99.78(9)
Mo2 Na Na 10 4_665 89.65(11)
S2 Na Na 10 4_665 44.64(8)
S2 Na Na 7_655 3_655 61.92(9)
S3 Na Na 8_556 3_655 48.11(3)
S3 Na Na . 3_655 48.11(3)
S1 Na Na 5 3_655 129.74(4)
S1 Na Na 10 3_655 129.74(4)
Mo2 Na Na 10 3_655 149.65(11)
S2 Na Na 10 3_655 104.64(8)
Na Na Na 4_665 3_655 60.0
S2 Na Cs2 7_655 7 69.94(19)
S3 Na Cs2 8_556 7 157.0(8)
S3 Na Cs2 . 7 113.7(11)
S1 Na Cs2 5 7 92.9(9)
S1 Na Cs2 10 7 56.1(8)
Mo2 Na Cs2 10 7 81.31(10)
S2 Na Cs2 10 7 122.0(3)
Na Na Cs2 4_665 7 154.2(10)
Na Na Cs2 3_655 7 125.9(4)
S2 Na Cs2 7_655 2 69.94(19)
S3 Na Cs2 8_556 2 113.7(11)
S3 Na Cs2 . 2 157.0(8)
S1 Na Cs2 5 2 56.1(8)
S1 Na Cs2 10 2 92.9(9)
Mo2 Na Cs2 10 2 81.31(10)
S2 Na Cs2 10 2 122.0(3)
Na Na Cs2 4_665 2 154.2(10)
Na Na Cs2 3_655 2 125.9(4)
Cs2 Na Cs2 7 2 48(2)
S2 Na Cs1 7_655 . 72.85(5)
S3 Na Cs1 8_556 . 164.32(8)
S3 Na Cs1 . . 100.03(3)
S1 Na Cs1 5 . 104.25(7)
S1 Na Cs1 10 . 47.04(4)
Mo2 Na Cs1 10 . 82.53(5)
S2 Na Cs1 10 . 117.12(5)
Na Na Cs1 4_665 . 140.69(4)
Na Na Cs1 3_655 . 120.23(7)
Cs2 Na Cs1 7 . 14.3(11)
Cs2 Na Cs1 2 . 62.2(11)
Cs2 Cs1 Cs2 7 . 180.000(3)
Cs2 Cs1 S1 7 10 76.997(13)
Cs2 Cs1 S1 . 10 103.003(13)
Cs2 Cs1 S1 7 4 103.003(13)
Cs2 Cs1 S1 . 4 76.997(13)
S1 Cs1 S1 10 4 180.00(2)
Cs2 Cs1 S1 7 . 103.003(13)
Cs2 Cs1 S1 . . 76.997(13)
S1 Cs1 S1 10 . 64.909(9)
S1 Cs1 S1 4 . 115.091(9)
Cs2 Cs1 S1 7 9 76.997(13)
Cs2 Cs1 S1 . 9 103.003(13)
S1 Cs1 S1 10 9 115.091(9)
S1 Cs1 S1 4 9 64.909(9)
S1 Cs1 S1 . 9 64.909(9)
Cs2 Cs1 S1 7 7 76.997(13)
Cs2 Cs1 S1 . 7 103.003(13)
S1 Cs1 S1 10 7 115.091(9)
S1 Cs1 S1 4 7 64.909(9)
S1 Cs1 S1 . 7 180.00(2)
S1 Cs1 S1 9 7 115.091(9)
Cs2 Cs1 S1 7 3 103.003(13)
Cs2 Cs1 S1 . 3 76.997(13)
S1 Cs1 S1 10 3 64.909(9)
S1 Cs1 S1 4 3 115.091(9)
S1 Cs1 S1 . 3 115.091(9)
S1 Cs1 S1 9 3 180.00(2)
S1 Cs1 S1 7 3 64.909(9)
Cs2 Cs1 Cs2 7 8 180.000(3)
Cs2 Cs1 Cs2 . 8 0.000(3)
S1 Cs1 Cs2 10 8 103.003(13)
S1 Cs1 Cs2 4 8 76.997(13)
S1 Cs1 Cs2 . 8 76.997(13)
S1 Cs1 Cs2 9 8 103.003(13)
S1 Cs1 Cs2 7 8 103.003(13)
S1 Cs1 Cs2 3 8 76.997(13)
Cs2 Cs1 Cs2 7 2 0.000(3)
Cs2 Cs1 Cs2 . 2 180.000(3)
S1 Cs1 Cs2 10 2 76.997(13)
S1 Cs1 Cs2 4 2 103.003(13)
S1 Cs1 Cs2 . 2 103.003(13)
S1 Cs1 Cs2 9 2 76.997(13)
S1 Cs1 Cs2 7 2 76.997(13)
S1 Cs1 Cs2 3 2 103.003(13)
Cs2 Cs1 Cs2 8 2 180.000(3)
Cs2 Cs1 Na 7 . 51.75(2)
Cs2 Cs1 Na . . 128.25(2)
S1 Cs1 Na 10 . 37.01(3)
S1 Cs1 Na 4 . 142.99(3)
S1 Cs1 Na . . 58.21(3)
S1 Cs1 Na 9 . 81.60(3)
S1 Cs1 Na 7 . 121.79(3)
S1 Cs1 Na 3 . 98.40(3)
Cs2 Cs1 Na 8 . 128.25(2)
Cs2 Cs1 Na 2 . 51.75(2)
Cs2 Cs1 Na 7 7 128.25(2)
Cs2 Cs1 Na . 7 51.75(2)
S1 Cs1 Na 10 7 142.99(3)
S1 Cs1 Na 4 7 37.01(3)
S1 Cs1 Na . 7 121.79(3)
S1 Cs1 Na 9 7 98.40(3)
S1 Cs1 Na 7 7 58.21(3)
S1 Cs1 Na 3 7 81.60(3)
Cs2 Cs1 Na 8 7 51.75(2)
Cs2 Cs1 Na 2 7 128.25(2)
Na Cs1 Na . 7 180.00(6)
Cs1 Cs2 Cs2 . 7 0.0000(10)
Cs1 Cs2 Cs2 . 8 180.000(4)
Cs2 Cs2 Cs2 7 8 180.000(4)
Cs1 Cs2 S1 . 4 81.7(14)
Cs2 Cs2 S1 7 4 81.7(14)
Cs2 Cs2 S1 8 4 98.3(14)
Cs1 Cs2 S1 . . 81.7(14)
Cs2 Cs2 S1 7 . 81.7(14)
Cs2 Cs2 S1 8 . 98.3(14)
S1 Cs2 S1 4 . 118.0(7)
Cs1 Cs2 S1 . 3 81.7(14)
Cs2 Cs2 S1 7 3 81.7(14)
Cs2 Cs2 S1 8 3 98.3(14)
S1 Cs2 S1 4 3 118.0(7)
S1 Cs2 S1 . 3 118.0(7)
Cs1 Cs2 S1 . 10 58.7(11)
Cs2 Cs2 S1 7 10 58.7(11)
Cs2 Cs2 S1 8 10 121.3(11)
S1 Cs2 S1 4 10 140(2)
S1 Cs2 S1 . 10 60.2(6)
S1 Cs2 S1 3 10 60.2(6)
Cs1 Cs2 S1 . 9 58.7(11)
Cs2 Cs2 S1 7 9 58.7(11)
Cs2 Cs2 S1 8 9 121.3(11)
S1 Cs2 S1 4 9 60.2(6)
S1 Cs2 S1 . 9 60.2(6)
S1 Cs2 S1 3 9 140(2)
S1 Cs2 S1 10 9 95.5(14)
Cs1 Cs2 S1 . 7 58.7(11)
Cs2 Cs2 S1 7 7 58.7(11)
Cs2 Cs2 S1 8 7 121.3(11)
S1 Cs2 S1 4 7 60.2(6)
S1 Cs2 S1 . 7 140(2)
S1 Cs2 S1 3 7 60.2(6)
S1 Cs2 S1 10 7 95.5(14)
S1 Cs2 S1 9 7 95.5(14)
Cs1 Cs2 S2 . 3_545 114.2(11)
Cs2 Cs2 S2 7 3_545 114.2(11)
Cs2 Cs2 S2 8 3_545 65.8(11)
S1 Cs2 S2 4 3_545 56.1(3)
S1 Cs2 S2 . 3_545 78.2(4)
S1 Cs2 S2 3 3_545 160(2)
S1 Cs2 S2 10 3_545 138.2(3)
S1 Cs2 S2 9 3_545 56.86(6)
S1 Cs2 S2 7 3_545 116.1(2)
Cs1 Cs2 S2 . 4_665 114.2(11)
Cs2 Cs2 S2 7 4_665 114.2(11)
Cs2 Cs2 S2 8 4_665 65.8(11)
S1 Cs2 S2 4 4_665 160(2)
S1 Cs2 S2 . 4_665 56.1(3)
S1 Cs2 S2 3 4_665 78.2(4)
S1 Cs2 S2 10 4_665 56.86(6)
S1 Cs2 S2 9 4_665 116.1(2)
S1 Cs2 S2 7 4_665 138.2(3)
S2 Cs2 S2 3_545 4_665 104.3(13)
Cs1 Cs2 S2 . 1_455 114.2(11)
Cs2 Cs2 S2 7 1_455 114.2(11)
Cs2 Cs2 S2 8 1_455 65.8(11)
S1 Cs2 S2 4 1_455 78.2(4)
S1 Cs2 S2 . 1_455 160(2)
S1 Cs2 S2 3 1_455 56.1(3)
S1 Cs2 S2 10 1_455 116.1(2)
S1 Cs2 S2 9 1_455 138.2(3)
S1 Cs2 S2 7 1_455 56.86(6)
S2 Cs2 S2 3_545 1_455 104.3(13)
S2 Cs2 S2 4_665 1_455 104.3(13)
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 S3 . 2.4153(11) y
Mo1 S1 . 2.4978(8) y
Mo1 S1 4_665 2.5046(8) y
Mo1 S2 4_665 2.5696(6) y
Mo1 Mo1 4_665 2.6186(4) y
Mo1 Mo1 3_655 2.6186(4) ?
Mo1 S1 10 2.6286(8) y
Mo1 Mo2 4_665 2.6712(3) y
Mo1 Mo2 . 2.6951(3) y
Mo2 S2 4_665 2.4551(12) y
Mo2 S2 . 2.4652(12) y
Mo2 S1 8 2.5136(8) y
Mo2 S1 . 2.5136(8) y
Mo2 Mo1 3_655 2.6712(3) ?
Mo2 Mo1 12_655 2.6712(3) ?
Mo2 Mo2 3_655 2.6925(6) y
Mo2 Mo2 4_665 2.6925(6) ?
Mo2 Mo1 8 2.6951(3) ?
Mo2 Na 9 3.055(3) ?
S1 Mo1 3_655 2.5046(8) ?
S1 Mo1 9 2.6286(8) ?
S1 Na 9 2.8450(19) ?
S1 Cs2 . 3.406(12) ?
S1 Cs1 . 3.4590(8) ?
S1 Cs2 7 3.94(4) ?
S2 Mo2 3_655 2.4551(12) ?
S2 Mo1 3_655 2.5696(6) ?
S2 Mo1 12_655 2.5696(6) ?
S2 Na 7_655 2.666(3) ?
S2 Na 9 3.348(3) ?
S2 Cs2 1_655 4.01(3) ?
S2 Cs2 8_655 4.01(3) ?
S3 Mo1 3_655 2.4153(11) ?
S3 Mo1 4_665 2.4153(11) ?
S3 Na 3_655 2.724(2) ?
S3 Na 4_665 2.724(2) ?
S3 Na . 2.724(2) ?
Na S2 7_655 2.666(3) y
Na S3 8_556 2.724(2) y
Na S1 5 2.8450(19) y
Na S1 10 2.8450(19) ?
Na Mo2 10 3.055(3) ?
Na S2 10 3.348(3) ?
Na Na 4_665 3.637(5) ?
Na Na 3_655 3.637(5) ?
Na Cs2 7 4.04(3) ?
Na Cs2 2 4.04(3) ?
Na Cs1 . 4.701(2) ?
Cs1 Cs2 7 1.27(8) ?
Cs1 Cs2 . 1.27(8) ?
Cs1 S1 10 3.4590(8) y
Cs1 S1 4 3.4590(8) ?
Cs1 S1 9 3.4590(8) ?
Cs1 S1 7 3.4590(8) ?
Cs1 S1 3 3.4590(8) ?
Cs1 Cs2 8 4.55(8) ?
Cs1 Cs2 2 4.55(8) ?
Cs1 Na 7 4.701(2) ?
Cs2 Cs2 7 2.53(17) ?
Cs2 Cs2 8 3.29(17) ?
Cs2 S1 4 3.406(12) y
Cs2 S1 3 3.406(12) ?
Cs2 S1 10 3.94(4) y
Cs2 S1 9 3.94(4) ?
Cs2 S1 7 3.94(4) ?
Cs2 S2 3_545 4.01(3) y
Cs2 S2 4_665 4.01(3) ?
Cs2 S2 1_455 4.01(3) ?
