#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/73/4117335.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_4117335
loop_
_publ_author_name
'Jérôme Marrot'
'Marie Anne Pilette'
'Mohamed Haouas'
'Sébastien Floquet'
'Francis Taulelle'
'Xavier López'
'Josep M. Poblet'
'Emmanuel Cadot'
_publ_contact_author
; 
      Pr E. Cadot
      Institut Lavoisier de Versailles, ILV, UMR CNRS 8180
      Université de Versailles Saint-Quentin-en-Yvelines
      45 Avenue des Etats Unis
      78035 Versailles Cedex
      France
;
_publ_contact_author_email       cadot@chimie.uvsq.fr
_publ_contact_author_fax         '(33) 1 39 25 43 81'
_publ_contact_author_phone       '(33) 1 39 25 43 82'
_publ_section_title
;
 Polyoxometalates Paneling through {Mo₂O₂S₂} Coordination:
 Cation-Directed Conformations and Chemistry of a Supramolecular Hexameric
 Scaffold
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1724
_journal_page_last               1737
_journal_paper_doi               10.1021/ja2090383
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'As2 Cs9 H74 Li3 Mo6 O109 S6 W18'
_chemical_formula_weight         7262.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   22.818(3)
_cell_length_b                   22.818(3)
_cell_length_c                   21.265(4)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.76
_cell_volume                     9589(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            169212
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    13.284
_exptl_absorpt_correction_T_max  0.4163
_exptl_absorpt_correction_T_min  0.2251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6392
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.657
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.552
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         9945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0914P)²+154.1691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                7896
_reflns_number_total             9945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2090383_si_006.cif
_cod_data_source_block           CsLi_3
_cod_original_cell_volume        9588(3)
_cod_original_formula_sum        'H74 As2 Cs9 Li3 Mo6 O109 S6 W18'
_cod_database_code               4117335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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
W1 W 0.296918(18) 0.736896(18) 0.156573(16) 0.03761(8) Uani 1 1 d .
W2 W 0.199930(16) 0.702265(17) 0.287038(17) 0.03472(8) Uani 1 1 d .
W3 W 0.360690(18) 0.832015(16) 0.287559(17) 0.03443(8) Uani 1 1 d .
Mo Mo 0.44508(4) 0.83640(4) 0.43267(4) 0.03806(19) Uani 1 1 d .
As As 0.3333 0.6667 0.30416(7) 0.0266(3) Uani 1 3 d S
S1 S 0.36350(18) 0.8323(2) 0.5000 0.0501(10) Uani 1 2 d S
S2 S 0.50816(18) 0.80974(19) 0.5000 0.0493(9) Uani 1 2 d S
O1 O 0.2863(4) 0.7597(4) 0.0816(3) 0.053(2) Uani 1 1 d .
O2 O 0.2597(5) 0.6418(4) 0.1473(3) 0.059(3) Uani 1 1 d .
O3 O 0.2150(3) 0.7207(3) 0.1953(3) 0.0417(17) Uani 1 1 d .
O4 O 0.3423(3) 0.8243(3) 0.1953(3) 0.0444(18) Uani 1 1 d .
O5 O 0.3068(3) 0.7182(3) 0.2641(3) 0.0319(14) Uani 1 1 d .
O6 O 0.1260(4) 0.7020(4) 0.2920(4) 0.055(2) Uani 1 1 d .
O7 O 0.2132(3) 0.6827(3) 0.3674(3) 0.0413(18) Uani 1 1 d .
O8 O 0.2646(3) 0.7965(3) 0.2955(3) 0.0401(16) Uani 1 1 d .
O9 O 0.1655(3) 0.6094(3) 0.2644(3) 0.0356(15) Uani 1 1 d .
O10 O 0.3689(3) 0.8075(3) 0.3661(3) 0.0410(17) Uani 1 1 d .
O11 O 0.4937(4) 0.9200(3) 0.4164(3) 0.046(2) Uani 1 1 d .
O12 O 0.3917(3) 0.9189(3) 0.2957(4) 0.049(2) Uani 1 1 d .
Cs1 Cs 0.55091(7) 1.0000 0.27733(7) 0.0689(4) Uani 1 2 d S
Cs2 Cs 0.42439(14) 0.80455(15) 0.0000 0.0707(8) Uani 0.50 2 d SP
Cs3 Cs 0.63154(15) 1.0000 0.5000 0.0586(8) Uani 0.50 4 d SP
Cs4 Cs 0.40809(17) 1.0000 0.42704(18) 0.0906(10) Uani 0.50 2 d SP
Cs5 Cs 0.3333 0.6667 0.0000 0.146(6) Uani 0.25 6 d SP
Li Li 0.390(5) 1.0000 0.292(5) 0.0906(10) Uani 0.50 2 d SP
O1W O 0.097(2) 0.5896(19) 0.1351(15) 0.146(6) Uani 0.50 1 d P
O2W O 0.2446(8) 0.8602(8) 0.4173(8) 0.055(5) Uani 0.50 1 d P
O3W O 0.2647(11) 1.0000 0.1590(12) 0.0586(8) Uani 0.50 2 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
As As 0.0499 2.0058 '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'
W W -0.8490 6.8722 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O1 W1 O3 100.8(4) . .
O1 W1 O2 101.4(3) . .
O3 W1 O2 89.3(4) . .
O1 W1 O4 99.6(3) . .
O3 W1 O4 89.1(3) . .
O2 W1 O4 158.8(3) . .
O1 W1 O2 100.6(4) . 3_565
O3 W1 O2 158.5(3) . 3_565
O2 W1 O2 84.3(6) . 3_565
O4 W1 O2 89.6(4) . 3_565
O1 W1 O5 171.2(3) . .
O3 W1 O5 73.6(3) . .
O2 W1 O5 85.5(2) . .
O4 W1 O5 73.8(3) . .
O2 W1 O5 85.4(2) 3_565 .
O1 W1 Cs5 55.7(3) . .
O3 W1 Cs5 132.08(19) . .
O2 W1 Cs5 61.1(2) . .
O4 W1 Cs5 132.0(2) . .
O2 W1 Cs5 61.1(2) 3_565 .
O5 W1 Cs5 133.15(17) . .
O1 W1 Cs2 48.8(2) . 2_665
O3 W1 Cs2 92.5(2) . 2_665
O2 W1 Cs2 53.1(2) . 2_665
O4 W1 Cs2 148.1(2) . 2_665
O2 W1 Cs2 99.9(2) 3_565 2_665
O5 W1 Cs2 136.97(13) . 2_665
Cs5 W1 Cs2 39.75(3) . 2_665
O1 W1 Cs2 48.0(3) . .
O3 W1 Cs2 148.5(2) . .
O2 W1 Cs2 99.8(2) . .
O4 W1 Cs2 92.5(2) . .
O2 W1 Cs2 53.02(19) 3_565 .
O5 W1 Cs2 136.74(15) . .
Cs5 W1 Cs2 39.72(4) . .
Cs2 W1 Cs2 70.20(6) 2_665 .
O6 W2 O7 103.2(4) . .
O6 W2 O8 101.9(3) . .
O7 W2 O8 93.3(3) . .
O6 W2 O9 98.9(3) . .
O7 W2 O9 89.5(3) . .
O8 W2 O9 157.8(3) . .
O6 W2 O3 97.4(3) . .
O7 W2 O3 159.3(3) . .
O8 W2 O3 84.3(3) . .
O9 W2 O3 85.4(3) . .
O6 W2 O5 168.6(3) . .
O7 W2 O5 86.9(3) . .
O8 W2 O5 71.7(2) . .
O9 W2 O5 86.4(2) . .
O3 W2 O5 72.8(3) . .
O6 W2 Cs1 46.7(3) . 2_665
O7 W2 Cs1 95.26(18) . 2_665
O8 W2 Cs1 148.6(2) . 2_665
O9 W2 Cs1 52.57(19) . 2_665
O3 W2 Cs1 97.46(18) . 2_665
O5 W2 Cs1 138.83(13) . 2_665
O12 W3 O10 102.4(3) . .
O12 W3 O8 101.4(3) . .
O10 W3 O8 93.5(3) . .
O12 W3 O9 99.1(3) . 3_565
O10 W3 O9 89.5(3) . 3_565
O8 W3 O9 158.1(3) . 3_565
O12 W3 O4 98.3(3) . .
O10 W3 O4 159.1(3) . .
O8 W3 O4 84.5(3) . .
O9 W3 O4 85.0(3) 3_565 .
O12 W3 O5 169.8(3) . .
O10 W3 O5 86.0(3) . .
O8 W3 O5 72.1(3) . .
O9 W3 O5 86.6(2) 3_565 .
O4 W3 O5 73.6(2) . .
O12 W3 Cs1 46.3(2) . .
O10 W3 Cs1 96.49(19) . .
O8 W3 Cs1 147.6(2) . .
O9 W3 Cs1 52.92(17) 3_565 .
O4 W3 Cs1 96.16(18) . .
O5 W3 Cs1 139.28(16) . .
O11 Mo O7 106.2(3) . 3_565
O11 Mo O10 101.0(3) . .
O7 Mo O10 77.1(3) 3_565 .
O11 Mo S1 103.5(3) . .
O7 Mo S1 146.9(2) 3_565 .
O10 Mo S1 83.1(2) . .
O11 Mo S2 106.2(3) . .
O7 Mo S2 84.1(2) 3_565 .
O10 Mo S2 150.3(2) . .
S1 Mo S2 101.55(11) . .
O11 Mo Mo 101.8(3) . 4_556
O7 Mo Mo 132.94(18) 3_565 4_556
O10 Mo Mo 132.96(18) . 4_556
S1 Mo Mo 51.76(7) . 4_556
S2 Mo Mo 51.83(7) . 4_556
O11 Mo Cs4 46.1(3) . .
O7 Mo Cs4 134.72(18) 3_565 .
O10 Mo Cs4 75.9(2) . .
S1 Mo Cs4 62.63(12) . .
S2 Mo Cs4 132.46(10) . .
Mo Mo Cs4 91.63(5) 4_556 .
O11 Mo Cs3 43.8(3) . .
O7 Mo Cs3 106.5(2) 3_565 .
O10 Mo Cs3 144.76(18) . .
S1 Mo Cs3 104.94(8) . .
S2 Mo Cs3 62.85(9) . .
Mo Mo Cs3 70.394(15) 4_556 .
Cs4 Mo Cs3 77.79(6) . .
O5 As O5 99.1(3) 2_665 .
O5 As O5 99.1(3) 2_665 3_565
O5 As O5 99.1(3) . 3_565
Mo S1 Mo 76.48(14) . 4_556
Mo S1 Cs4 114.26(13) . 4_556
Mo S1 Cs4 84.32(10) 4_556 4_556
Mo S1 Cs4 84.32(10) . .
Mo S1 Cs4 114.26(13) 4_556 .
Cs4 S1 Cs4 48.65(12) 4_556 .
Mo S2 Mo 76.34(14) . 4_556
Mo S2 Cs3 84.43(12) . .
Mo S2 Cs3 84.43(12) 4_556 .
W1 O1 Cs2 108.9(4) . .
W1 O1 Cs2 108.0(3) . 2_665
Cs2 O1 Cs2 93.7(2) . 2_665
W1 O1 Cs5 98.7(4) . .
Cs2 O1 Cs5 49.75(14) . .
Cs2 O1 Cs5 49.61(13) 2_665 .
W1 O2 W1 152.5(5) . 2_665
W1 O2 Cs2 100.2(3) . 2_665
W1 O2 Cs2 100.1(3) 2_665 2_665
W1 O2 Cs5 90.2(2) . .
W1 O2 Cs5 90.0(3) 2_665 .
Cs2 O2 Cs5 47.68(9) 2_665 .
W1 O3 W2 121.0(4) . .
W1 O4 W3 119.7(4) . .
As O5 W3 118.2(3) . .
As O5 W2 118.0(3) . .
W3 O5 W2 93.3(2) . .
As O5 W1 132.6(3) . .
W3 O5 W1 93.0(2) . .
W2 O5 W1 92.5(2) . .
W2 O6 Cs1 110.8(4) . 2_665
W2 O7 Mo 138.3(3) . 2_665
W2 O8 W3 122.6(4) . .
W2 O9 W3 143.0(4) . 2_665
W2 O9 Cs1 100.2(3) . 2_665
W3 O9 Cs1 99.48(19) 2_665 2_665
W3 O10 Mo 137.2(3) . .
Mo O11 Cs3 115.1(4) . .
Mo O11 Cs4 112.0(3) . .
Cs3 O11 Cs4 109.0(2) . .
Mo O11 Cs1 130.3(3) . .
Cs3 O11 Cs1 99.84(17) . .
Cs4 O11 Cs1 86.3(2) . .
W3 O12 Li 157(3) . .
W3 O12 Cs1 110.2(3) . .
Li O12 Cs1 90(3) . .
W3 O12 Cs4 126.4(4) . .
Li O12 Cs4 62(3) . .
Cs1 O12 Cs4 90.08(18) . .
O12 Cs1 O12 60.7(3) 11_675 .
O12 Cs1 O6 155.9(2) 11_675 3_565
O12 Cs1 O6 97.5(2) . 3_565
O12 Cs1 O6 97.5(2) 11_675 10_565
O12 Cs1 O6 155.9(2) . 10_565
O6 Cs1 O6 101.6(4) 3_565 10_565
O12 Cs1 O9 111.35(18) 11_675 3_565
O12 Cs1 O9 51.06(18) . 3_565
O6 Cs1 O9 49.5(2) 3_565 3_565
O6 Cs1 O9 150.8(2) 10_565 3_565
O12 Cs1 O9 51.06(18) 11_675 10_565
O12 Cs1 O9 111.35(18) . 10_565
O6 Cs1 O9 150.8(2) 3_565 10_565
O6 Cs1 O9 49.5(2) 10_565 10_565
O9 Cs1 O9 158.6(2) 3_565 10_565
O12 Cs1 O11 63.7(2) 11_675 11_675
O12 Cs1 O11 91.7(2) . 11_675
O6 Cs1 O11 110.52(18) 3_565 11_675
O6 Cs1 O11 67.9(2) 10_565 11_675
O9 Cs1 O11 120.88(17) 3_565 11_675
O9 Cs1 O11 65.96(16) 10_565 11_675
O12 Cs1 O11 91.7(2) 11_675 .
O12 Cs1 O11 63.7(2) . .
O6 Cs1 O11 67.9(2) 3_565 .
O6 Cs1 O11 110.52(18) 10_565 .
O9 Cs1 O11 65.95(16) 3_565 .
O9 Cs1 O11 120.88(17) 10_565 .
O11 Cs1 O11 55.9(2) 11_675 .
O12 Cs1 O1W 108.7(7) 11_675 3_565
O12 Cs1 O1W 77.4(8) . 3_565
O6 Cs1 O1W 73.0(6) 3_565 3_565
O6 Cs1 O1W 122.2(8) 10_565 3_565
O9 Cs1 O1W 52.9(6) 3_565 3_565
O9 Cs1 O1W 116.3(6) 10_565 3_565
O11 Cs1 O1W 169.0(8) 11_675 3_565
O11 Cs1 O1W 118.8(6) . 3_565
O12 Cs1 O1W 77.4(8) 11_675 10_565
O12 Cs1 O1W 108.7(7) . 10_565
O6 Cs1 O1W 122.2(8) 3_565 10_565
O6 Cs1 O1W 73.0(6) 10_565 10_565
O9 Cs1 O1W 116.3(6) 3_565 10_565
O9 Cs1 O1W 52.9(6) 10_565 10_565
O11 Cs1 O1W 118.8(6) 11_675 10_565
O11 Cs1 O1W 169.0(8) . 10_565
O1W Cs1 O1W 64.4(12) 3_565 10_565
O12 Cs1 Li 30.5(2) 11_675 .
O12 Cs1 Li 30.5(2) . .
O6 Cs1 Li 127.9(3) 3_565 .
O6 Cs1 Li 127.9(3) 10_565 .
O9 Cs1 Li 80.8(2) 3_565 .
O9 Cs1 Li 80.83(19) 10_565 .
O11 Cs1 Li 79.2(13) 11_675 .
O11 Cs1 Li 79.2(13) . .
O1W Cs1 Li 90.5(15) 3_565 .
O1W Cs1 Li 90.5(15) 10_565 .
O12 Cs1 W3 23.52(14) 11_675 11_675
O12 Cs1 W3 84.14(14) . 11_675
O6 Cs1 W3 170.97(15) 3_565 11_675
O6 Cs1 W3 74.81(17) 10_565 11_675
O9 Cs1 W3 134.32(11) 3_565 11_675
O9 Cs1 W3 27.60(11) 10_565 11_675
O11 Cs1 W3 60.50(11) 11_675 11_675
O11 Cs1 W3 105.26(15) . 11_675
O1W Cs1 W3 116.0(6) 3_565 11_675
O1W Cs1 W3 65.1(7) 10_565 11_675
Li Cs1 W3 53.76(2) . 11_675
Cs5 Cs2 O1 65.65(15) . .
Cs5 Cs2 O1 65.65(15) . 4
O1 Cs2 O1 63.9(3) . 4
Cs5 Cs2 O1 65.38(18) . 6_565
O1 Cs2 O1 131.0(3) . 6_565
O1 Cs2 O1 95.7(3) 4 6_565
Cs5 Cs2 O1 65.38(18) . 3_565
O1 Cs2 O1 95.7(3) . 3_565
O1 Cs2 O1 131.0(3) 4 3_565
O1 Cs2 O1 63.5(2) 6_565 3_565
Cs5 Cs2 O2 67.60(17) . 6_565
O1 Cs2 O2 109.4(2) . 6_565
O1 Cs2 O2 49.8(2) 4 6_565
O1 Cs2 O2 49.8(2) 6_565 6_565
O1 Cs2 O2 109.1(2) 3_565 6_565
Cs5 Cs2 O2 67.60(17) . 3_565
O1 Cs2 O2 49.8(2) . 3_565
O1 Cs2 O2 109.4(2) 4 3_565
O1 Cs2 O2 109.1(2) 6_565 3_565
O1 Cs2 O2 49.8(2) 3_565 3_565
O2 Cs2 O2 135.2(3) 6_565 3_565
Cs5 Cs2 O1W 124.8(6) . 3_565
O1 Cs2 O1W 79.5(8) . 3_565
O1 Cs2 O1W 133.3(7) 4 3_565
O1 Cs2 O1W 130.8(7) 6_565 3_565
O1 Cs2 O1W 77.9(6) 3_565 3_565
O2 Cs2 O1W 167.5(7) 6_565 3_565
O2 Cs2 O1W 57.2(7) 3_565 3_565
Cs5 Cs2 O1W 124.8(6) . 6_565
O1 Cs2 O1W 133.3(7) . 6_565
O1 Cs2 O1W 79.5(8) 4 6_565
O1 Cs2 O1W 77.9(6) 6_565 6_565
O1 Cs2 O1W 130.8(7) 3_565 6_565
O2 Cs2 O1W 57.2(7) 6_565 6_565
O2 Cs2 O1W 167.5(7) 3_565 6_565
O1W Cs2 O1W 110.3(13) 3_565 6_565
Cs5 Cs2 W1 66.00(5) . 6_565
O1 Cs2 W1 125.74(14) . 6_565
O1 Cs2 W1 74.90(15) 4 6_565
O1 Cs2 W1 23.25(13) 6_565 6_565
O1 Cs2 W1 85.48(14) 3_565 6_565
O2 Cs2 W1 26.71(15) 6_565 6_565
O2 Cs2 W1 125.65(16) 3_565 6_565
O1W Cs2 W1 151.4(8) 3_565 6_565
O1W Cs2 W1 64.4(5) 6_565 6_565
Cs5 Cs2 W1 66.00(5) . 3_565
O1 Cs2 W1 74.90(15) . 3_565
O1 Cs2 W1 125.75(14) 4 3_565
O1 Cs2 W1 85.48(14) 6_565 3_565
O1 Cs2 W1 23.25(13) 3_565 3_565
O2 Cs2 W1 125.65(16) 6_565 3_565
O2 Cs2 W1 26.71(15) 3_565 3_565
O1W Cs2 W1 64.4(5) 3_565 3_565
O1W Cs2 W1 151.4(8) 6_565 3_565
W1 Cs2 W1 105.93(8) 6_565 3_565
Cs5 Cs2 W1 65.92(4) . 4
O1 Cs2 W1 85.62(14) . 4
O1 Cs2 W1 23.08(14) 4 4
O1 Cs2 W1 74.95(14) 6_565 4
O1 Cs2 W1 125.40(16) 3_565 4
O2 Cs2 W1 26.84(17) 6_565 4
O2 Cs2 W1 125.6(2) 3_565 4
O1W Cs2 W1 153.7(7) 3_565 4
O1W Cs2 W1 65.7(7) 6_565 4
W1 Cs2 W1 52.79(2) 6_565 4
W1 Cs2 W1 131.93(7) 3_565 4
O11 Cs3 O11 93.7(3) . 8_676
O11 Cs3 O11 58.0(3) . 11_675
O11 Cs3 O11 66.1(3) 8_676 11_675
O11 Cs3 O11 66.1(3) . 4_556
O11 Cs3 O11 58.0(3) 8_676 4_556
O11 Cs3 O11 93.7(3) 11_675 4_556
O11 Cs3 S2 53.60(14) . .
O11 Cs3 S2 111.24(17) 8_676 .
O11 Cs3 S2 111.24(17) 11_675 .
O11 Cs3 S2 53.60(14) 4_556 .
O11 Cs3 S2 111.24(17) . 8_676
O11 Cs3 S2 53.60(15) 8_676 8_676
O11 Cs3 S2 53.60(15) 11_675 8_676
O11 Cs3 S2 111.24(17) 4_556 8_676
S2 Cs3 S2 160.55(17) . 8_676
O11 Cs3 Mo 99.64(17) . 8_676
O11 Cs3 Mo 21.08(13) 8_676 8_676
O11 Cs3 Mo 55.44(13) 11_675 8_676
O11 Cs3 Mo 78.56(15) 4_556 8_676
S2 Cs3 Mo 130.71(10) . 8_676
S2 Cs3 Mo 32.71(5) 8_676 8_676
O11 Cs3 Mo 78.56(15) . 11_675
O11 Cs3 Mo 55.44(13) 8_676 11_675
O11 Cs3 Mo 21.08(13) 11_675 11_675
O11 Cs3 Mo 99.64(17) 4_556 11_675
S2 Cs3 Mo 130.71(10) . 11_675
S2 Cs3 Mo 32.71(5) 8_676 11_675
Mo Cs3 Mo 39.21(3) 8_676 11_675
O11 Cs3 Mo 21.08(13) . .
O11 Cs3 Mo 99.64(18) 8_676 .
O11 Cs3 Mo 78.56(15) 11_675 .
O11 Cs3 Mo 55.44(13) 4_556 .
S2 Cs3 Mo 32.71(5) . .
S2 Cs3 Mo 130.71(10) 8_676 .
Mo Cs3 Mo 111.93(8) 8_676 .
Mo Cs3 Mo 98.53(7) 11_675 .
O11 Cs3 Mo 55.44(13) . 4_556
O11 Cs3 Mo 78.56(15) 8_676 4_556
O11 Cs3 Mo 99.64(18) 11_675 4_556
O11 Cs3 Mo 21.08(13) 4_556 4_556
S2 Cs3 Mo 32.71(5) . 4_556
S2 Cs3 Mo 130.71(10) 8_676 4_556
Mo Cs3 Mo 98.53(7) 8_676 4_556
Mo Cs3 Mo 111.93(8) 11_675 4_556
Mo Cs3 Mo 39.21(3) . 4_556
O11 Cs3 Cs1 40.90(12) . .
O11 Cs3 Cs1 105.09(15) 8_676 .
O11 Cs3 Cs1 40.90(12) 11_675 .
O11 Cs3 Cs1 105.09(15) 4_556 .
S2 Cs3 Cs1 86.49(3) . .
S2 Cs3 Cs1 86.49(3) 8_676 .
Mo Cs3 Cs1 96.32(5) 8_676 .
Mo Cs3 Cs1 58.97(3) 11_675 .
Mo Cs3 Cs1 58.97(3) . .
Mo Cs3 Cs1 96.32(5) 4_556 .
O11 Cs3 Cs1 105.09(15) . 4_556
O11 Cs3 Cs1 40.90(12) 8_676 4_556
O11 Cs3 Cs1 105.09(15) 11_675 4_556
O11 Cs3 Cs1 40.90(12) 4_556 4_556
S2 Cs3 Cs1 86.49(3) . 4_556
S2 Cs3 Cs1 86.49(3) 8_676 4_556
Mo Cs3 Cs1 58.97(3) 8_676 4_556
Mo Cs3 Cs1 96.32(5) 11_675 4_556
Mo Cs3 Cs1 96.32(5) . 4_556
Mo Cs3 Cs1 58.97(3) 4_556 4_556
Cs1 Cs3 Cs1 137.53(8) . 4_556
Li Cs4 Cs4 172(2) . 4_556
Li Cs4 O12 34.6(11) . .
Cs4 Cs4 O12 148.78(14) 4_556 .
Li Cs4 O12 34.6(11) . 11_675
Cs4 Cs4 O12 148.78(14) 4_556 11_675
O12 Cs4 O12 58.7(2) . 11_675
Li Cs4 O11 93.2(19) . 11_675
Cs4 Cs4 O11 93.97(15) 4_556 11_675
O12 Cs4 O11 91.72(19) . 11_675
O12 Cs4 O11 63.7(2) 11_675 11_675
Li Cs4 O11 93.2(19) . .
Cs4 Cs4 O11 93.96(15) 4_556 .
O12 Cs4 O11 63.7(2) . .
O12 Cs4 O11 91.72(19) 11_675 .
O11 Cs4 O11 57.6(2) 11_675 .
Li Cs4 O2W 81.7(13) . .
Cs4 Cs4 O2W 93.4(3) 4_556 .
O12 Cs4 O2W 70.4(3) . .
O12 Cs4 O2W 116.0(3) 11_675 .
O11 Cs4 O2W 155.5(4) 11_675 .
O11 Cs4 O2W 98.6(3) . .
Li Cs4 O2W 81.7(13) . 11_675
Cs4 Cs4 O2W 93.4(3) 4_556 11_675
O12 Cs4 O2W 116.0(3) . 11_675
O12 Cs4 O2W 70.4(3) 11_675 11_675
O11 Cs4 O2W 98.6(3) 11_675 11_675
O11 Cs4 O2W 155.5(4) . 11_675
O2W Cs4 O2W 104.3(7) . 11_675
Li Cs4 S1 116.2(4) . .
Cs4 Cs4 S1 65.68(6) 4_556 .
O12 Cs4 S1 83.16(13) . .
O12 Cs4 S1 138.03(15) 11_675 .
O11 Cs4 S1 104.17(16) 11_675 .
O11 Cs4 S1 52.91(13) . .
O2W Cs4 S1 58.3(3) . .
O2W Cs4 S1 149.8(3) 11_675 .
Li Cs4 S1 116.2(4) . 8_676
Cs4 Cs4 S1 65.68(6) 4_556 8_676
O12 Cs4 S1 138.03(15) . 8_676
O12 Cs4 S1 83.16(13) 11_675 8_676
O11 Cs4 S1 52.91(13) 11_675 8_676
O11 Cs4 S1 104.17(16) . 8_676
O2W Cs4 S1 149.8(3) . 8_676
O2W Cs4 S1 58.3(3) 11_675 8_676
S1 Cs4 S1 123.21(12) . 8_676
Li Cs4 Mo 96.8(14) . 11_675
Cs4 Cs4 Mo 88.38(5) 4_556 11_675
O12 Cs4 Mo 106.96(14) . 11_675
O12 Cs4 Mo 62.65(14) 11_675 11_675
O11 Cs4 Mo 21.85(11) 11_675 11_675
O11 Cs4 Mo 79.05(13) . 11_675
O2W Cs4 Mo 177.1(3) . 11_675
O2W Cs4 Mo 77.8(3) 11_675 11_675
S1 Cs4 Mo 120.63(11) . 11_675
S1 Cs4 Mo 33.05(6) 8_676 11_675
Li Cs4 Mo 96.8(13) . .
Cs4 Cs4 Mo 88.37(5) 4_556 .
O12 Cs4 Mo 62.65(14) . .
O12 Cs4 Mo 106.96(14) 11_675 .
O11 Cs4 Mo 79.05(13) 11_675 .
O11 Cs4 Mo 21.85(11) . .
O2W Cs4 Mo 77.8(3) . .
O2W Cs4 Mo 177.1(3) 11_675 .
S1 Cs4 Mo 33.05(6) . .
S1 Cs4 Mo 120.63(11) 8_676 .
Mo Cs4 Mo 99.99(8) 11_675 .
Cs2 Cs5 Cs2 120.0 . 2_665
Cs2 Cs5 Cs2 120.000(1) . 3_565
Cs2 Cs5 Cs2 120.0 2_665 3_565
Cs2 Cs5 O1 64.60(13) . .
Cs2 Cs5 O1 65.01(14) 2_665 .
Cs2 Cs5 O1 148.36(13) 3_565 .
Cs2 Cs5 O1 148.36(13) . 5_665
Cs2 Cs5 O1 64.60(13) 2_665 5_665
Cs2 Cs5 O1 65.01(14) 3_565 5_665
O1 Cs5 O1 129.61(7) . 5_665
Cs2 Cs5 O1 148.36(13) . 2_665
Cs2 Cs5 O1 64.60(13) 2_665 2_665
Cs2 Cs5 O1 65.01(14) 3_565 2_665
O1 Cs5 O1 95.00(17) . 2_665
O1 Cs5 O1 63.3(3) 5_665 2_665
Cs2 Cs5 O1 65.01(14) . 3_565
Cs2 Cs5 O1 148.36(13) 2_665 3_565
Cs2 Cs5 O1 64.60(13) 3_565 3_565
O1 Cs5 O1 95.00(17) . 3_565
O1 Cs5 O1 129.61(7) 5_665 3_565
O1 Cs5 O1 95.00(17) 2_665 3_565
Cs2 Cs5 O1 65.01(14) . 6_565
Cs2 Cs5 O1 148.36(13) 2_665 6_565
Cs2 Cs5 O1 64.60(13) 3_565 6_565
O1 Cs5 O1 129.61(7) . 6_565
O1 Cs5 O1 95.00(17) 5_665 6_565
O1 Cs5 O1 129.61(7) 2_665 6_565
O1 Cs5 O1 63.3(3) 3_565 6_565
Cs2 Cs5 O1 64.60(13) . 4
Cs2 Cs5 O1 65.01(14) 2_665 4
Cs2 Cs5 O1 148.36(13) 3_565 4
O1 Cs5 O1 63.3(3) . 4
O1 Cs5 O1 95.00(17) 5_665 4
O1 Cs5 O1 129.61(7) 2_665 4
O1 Cs5 O1 129.61(7) 3_565 4
O1 Cs5 O1 95.00(17) 6_565 4
Cs2 Cs5 O2 64.72(16) . 3_565
Cs2 Cs5 O2 102.36(18) 2_665 3_565
Cs2 Cs5 O2 102.30(13) 3_565 3_565
O1 Cs5 O2 48.9(2) . 3_565
O1 Cs5 O2 146.9(2) 5_665 3_565
O1 Cs5 O2 83.6(2) 2_665 3_565
O1 Cs5 O2 49.1(2) 3_565 3_565
O1 Cs5 O2 107.1(2) 6_565 3_565
O1 Cs5 O2 106.96(17) 4 3_565
Cs2 Cs5 O2 64.72(16) . 6_565
Cs2 Cs5 O2 102.36(18) 2_665 6_565
Cs2 Cs5 O2 102.30(13) 3_565 6_565
O1 Cs5 O2 106.96(17) . 6_565
O1 Cs5 O2 83.6(2) 5_665 6_565
O1 Cs5 O2 146.9(2) 2_665 6_565
O1 Cs5 O2 107.1(2) 3_565 6_565
O1 Cs5 O2 49.1(2) 6_565 6_565
O1 Cs5 O2 48.93(19) 4 6_565
O2 Cs5 O2 129.4(3) 3_565 6_565
Cs2 Cs5 O2 102.36(18) . 5_665
Cs2 Cs5 O2 102.30(13) 2_665 5_665
Cs2 Cs5 O2 64.72(15) 3_565 5_665
O1 Cs5 O2 146.9(2) . 5_665
O1 Cs5 O2 49.1(2) 5_665 5_665
O1 Cs5 O2 107.1(2) 2_665 5_665
O1 Cs5 O2 106.96(17) 3_565 5_665
O1 Cs5 O2 48.9(2) 6_565 5_665
O1 Cs5 O2 83.6(2) 4 5_665
O2 Cs5 O2 155.34(14) 3_565 5_665
O2 Cs5 O2 43.4(3) 6_565 5_665
O12 Li O12 118(6) 11_675 .
O12 Li Cs4 83(3) 11_675 .
O12 Li Cs4 83(3) . .
O12 Li Cs1 59(3) 11_675 .
O12 Li Cs1 59(3) . .
Cs4 Li Cs1 87(3) . .
Cs2 O1W Cs1 175.9(15) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.731(7) .
W1 O3 1.902(7) .
W1 O2 1.905(9) .
W1 O4 1.914(7) .
W1 O2 1.915(10) 3_565
W1 O5 2.356(6) .
W2 O6 1.686(9) .
W2 O7 1.829(7) .
W2 O8 1.914(6) .
W2 O9 1.918(6) .
W2 O3 1.988(7) .
W2 O5 2.330(7) .
W3 O12 1.750(7) .
W3 O10 1.802(7) .
W3 O8 1.929(6) .
W3 O9 1.933(6) 3_565
W3 O4 1.996(7) .
W3 O5 2.305(5) .
Mo O11 1.694(7) .
Mo O7 2.037(6) 3_565
Mo O10 2.076(7) .
Mo S1 2.313(4) .
Mo S2 2.317(4) .
Mo Mo 2.8634(17) 4_556
As O5 1.786(7) 2_665
As O5 1.786(7) .
As O5 1.786(7) 3_565
S1 Mo 2.313(3) 4_556
S1 Cs4 3.766(5) 4_556
S1 Cs4 3.766(5) .
S2 Mo 2.317(4) 4_556
S2 Cs3 3.815(4) .
O1 Cs2 3.280(9) .
O1 Cs2 3.298(8) 2_665
O1 Cs5 3.308(9) .
O2 W1 1.915(10) 2_665
O2 Cs2 3.389(7) 2_665
O2 Cs5 3.465(7) .
O6 Cs1 3.215(7) 2_665
O7 Mo 2.037(6) 2_665
O9 W3 1.933(6) 2_665
O9 Cs1 3.329(6) 2_665
O11 Cs3 3.263(7) .
O11 Cs4 3.282(10) .
O11 Cs1 3.376(7) .
O12 Li 1.87(6) .
O12 Cs1 3.171(7) .
O12 Cs4 3.267(9) .
Cs1 O12 3.171(7) 11_675
Cs1 O6 3.215(7) 3_565
Cs1 O6 3.215(7) 10_565
Cs1 O9 3.329(6) 3_565
Cs1 O9 3.329(6) 10_565
Cs1 O11 3.376(7) 11_675
Cs1 O1W 3.58(3) 3_565
Cs1 O1W 3.58(3) 10_565
Cs1 Li 3.68(11) .
Cs2 Cs5 2.771(3) .
Cs2 O1 3.280(9) 4
Cs2 O1 3.298(8) 6_565
Cs2 O1 3.298(8) 3_565
Cs2 O2 3.389(7) 6_565
Cs2 O2 3.389(7) 3_565
Cs2 O1W 3.50(4) 3_565
Cs2 O1W 3.50(4) 6_565
Cs3 O11 3.263(7) 8_676
Cs3 O11 3.263(7) 11_675
Cs3 O11 3.263(8) 4_556
Cs3 S2 3.815(4) 8_676
Cs4 Li 2.91(10) .
Cs4 Cs4 3.103(8) 4_556
Cs4 O12 3.267(9) 11_675
Cs4 O11 3.282(10) 11_675
Cs4 O2W 3.499(14) .
Cs4 O2W 3.499(14) 11_675
Cs4 S1 3.767(5) 8_676
Cs5 Cs2 2.771(3) 2_665
Cs5 Cs2 2.771(3) 3_565
Cs5 O1 3.308(9) 5_665
Cs5 O1 3.308(9) 2_665
Cs5 O1 3.308(9) 3_565
Cs5 O1 3.308(9) 6_565
Cs5 O1 3.308(9) 4
Cs5 O2 3.465(7) 3_565
Cs5 O2 3.465(7) 6_565
Cs5 O2 3.465(7) 5_665
Li O12 1.87(6) 11_675
O1W Cs2 3.50(4) 2_665
O1W Cs1 3.58(3) 2_665
