# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_contact_author             
# Name and address of author for correspondence
;
Dr S. Floquet
Institut Lavoisier, ILV, UMR CNRS 8180
Universite de Versailles Saint-Quentin-en-Yvelines
45 Avenue des Etats Unis
78035 Versailles cedex
France
;
_publ_contact_author_phone       '(33) 1 39 25 43 82'
_publ_contact_author_fax         '(33) 1 39 25 43 81'
_publ_contact_author_email       floquet@chimie.uvsq.fr

_publ_requested_coeditor_name    ?

_publ_contact_letter             
;
;

#====================================================================

# 2. processing summary (iucr office use only)

_journal_date_recd_electronic    ?

_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?

_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?

_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          
;
;

_journal_techeditor_code         ?
_journal_techeditor_notes        
;
;

_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?

_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#====================================================================

# 3. title and author list

_publ_section_title              
;
Syntheses, characterizations and properties of [Mo2O2S2]-based oxothiomolybdenum wheels
incorporating bisphosphonate ligands
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address

H.E.Moll
; Institut Lavoisier, ILV, UMR CNRS 8180
Universit\'e de Versailles Saint-Quentin-en-Yvelines
45 Avenue des Etats Unis
78035 Versailles cedex
France
;
J.C.Kemmegne-Mbouguen
; Laboratoire de Chimie analytique
Faculte des Sciences. Universite de Yaounde
BP 812 Yaounde
Cameroon
;
M.Haouas
; Institut Lavoisier, ILV, UMR CNRS 8180
Universit\'e de Versailles Saint-Quentin-en-Yvelines
45 Avenue des Etats Unis
78035 Versailles cedex
France
;
F.Taulelle
; Institut Lavoisier, ILV, UMR CNRS 8180
Universit\'e de Versailles Saint-Quentin-en-Yvelines
45 Avenue des Etats Unis
78035 Versailles cedex
France
;
J.Marrot
; Institut Lavoisier, IREM, UMR CNRS 8180
Universit\'e de Versailles Saint-Quentin-en-Yvelines
45 Avenue des Etats Unis
78035 Versailles cedex
France
;
E.Cadot
; Institut Lavoisier, ILV, UMR CNRS 8180
Universit\'e de Versailles Saint-Quentin-en-Yvelines
45 Avenue des Etats Unis
78035 Versailles cedex
France
;
S.Floquet
; Institut Lavoisier, ILV, UMR CNRS 8180
Universit\'e de Versailles Saint-Quentin-en-Yvelines
45 Avenue des Etats Unis
78035 Versailles cedex
France
;
A.Dolbecq
; Institut Lavoisier, ILV, UMR CNRS 8180
Universit\'e de Versailles Saint-Quentin-en-Yvelines
45 Avenue des Etats Unis
78035 Versailles cedex
France
;
#====================================================================

# 4. text

_publ_section_abstract           
;

;
_publ_section_comment            
;

;
_publ_section_experimental       
;

;
_publ_section_references         
;
Sheldrick, G.M. (1993). SHELXL-93. Program for crystal structure
determination. Univ. of G\"ottingen, Federal Republic of Germany.

Sheldrick, G.M. (1997). SHELXS-86. Program for the solution of crystal
structures. Univ. of G\"ottingen, Federal Republic of Germany.
;
_publ_section_figure_captions    
;

;
_publ_section_acknowledgements   
;

;
_publ_contact_author_name        'Dr S. Floquet'
#====================================================================
data_Mo8S8(Zol)4
_database_code_depnum_ccdc_archive 'CCDC 870371'
#TrackingRef '- Dolbecq_Floquet_Haouas_cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H110 Mo8 N8 O79 P8 Rb8 S8'
_chemical_formula_weight         3682.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   21.5609(14)
_cell_length_b                   21.5609(14)
_cell_length_c                   11.3677(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5284.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      29.98

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3596
_exptl_absorpt_coefficient_mu    4.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4363
_exptl_absorpt_correction_T_max  0.6918
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'

_exptl_special_details           
;
'Blessing, Acta Cryst. (1995) A51, 33-38'
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 512x512
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            229059
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         30.00
_reflns_number_total             7597
_reflns_number_gt                7194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+25.1720P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7597
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.383984(5) 0.465129(5) 0.216321(11) 0.01441(3) Uani 1 1 d . . .
Mo2 Mo 0.451868(5) 0.358864(5) 0.144518(11) 0.01319(2) Uani 1 1 d . . .
P1 P 0.290712(16) 0.438876(17) 0.44356(3) 0.01470(8) Uani 1 1 d . . .
P2 P 0.264921(16) 0.544338(16) 0.27797(4) 0.01621(8) Uani 1 1 d . . .
S1 S 0.465712(16) 0.417543(16) 0.31401(3) 0.01728(8) Uani 1 1 d . . .
S2 S 0.355223(16) 0.391395(17) 0.07771(3) 0.01766(8) Uani 1 1 d . . .
O1 O 0.42432(5) 0.51631(5) 0.13359(10) 0.0215(3) Uani 1 1 d . . .
O2 O 0.37262(4) 0.51664(5) 0.36845(10) 0.0177(2) Uani 1 1 d . . .
O3 O 0.29780(5) 0.50710(5) 0.18088(10) 0.0205(3) Uani 1 1 d . . .
O4 O 0.31483(5) 0.40490(5) 0.33481(9) 0.0176(2) Uani 1 1 d . . .
O5 O 0.49800(5) 0.39625(5) 0.04839(10) 0.0198(2) Uani 1 1 d . . .
O6 O 0.43246(5) 0.27997(5) 0.04213(9) 0.0171(2) Uani 1 1 d . . .
O7 O 0.52336(5) 0.30301(5) 0.21349(10) 0.0187(2) Uani 1 1 d . . .
O8 O 0.39388(5) 0.29751(5) 0.28164(10) 0.0203(3) Uani 1 1 d . . .
H8A H 0.3626(10) 0.3155(10) 0.301(2) 0.034(6) Uiso 1 1 d . . .
H8B H 0.3870(10) 0.2672(10) 0.263(2) 0.032(6) Uiso 1 1 d . . .
O9 O 0.32264(5) 0.42104(5) 0.55676(10) 0.0225(3) Uani 1 1 d . . .
O10 O 0.27030(5) 0.61319(5) 0.26328(12) 0.0284(3) Uani 1 1 d . . .
C1 C 0.30951(6) 0.51959(6) 0.40761(13) 0.0157(3) Uani 1 1 d . . .
C2 C 0.30867(7) 0.56493(7) 0.51157(15) 0.0234(4) Uani 1 1 d . . .
H2A H 0.3359 0.5485 0.5745 0.028 Uiso 1 1 calc R . .
H2B H 0.3262 0.6051 0.4854 0.028 Uiso 1 1 calc R . .
N3 N 0.24675(6) 0.57580(6) 0.56070(12) 0.0218(3) Uani 1 1 d . . .
C4 C 0.20267(7) 0.61709(8) 0.51987(17) 0.0265(4) Uani 1 1 d . . .
H4 H 0.2061 0.6431 0.4527 0.032 Uiso 1 1 calc R . .
C5 C 0.15366(8) 0.61342(8) 0.59398(17) 0.0285(4) Uani 1 1 d . . .
H5 H 0.1162 0.6365 0.5892 0.034 Uiso 1 1 calc R . .
C7 C 0.22471(9) 0.54835(8) 0.65585(17) 0.0311(4) Uani 1 1 d . . .
H7 H 0.2457 0.5181 0.7016 0.037 Uiso 1 1 calc R . .
N6 N 0.16835(7) 0.57019(7) 0.67668(14) 0.0310(4) Uani 1 1 d . . .
H6 H 0.1441 0.5585 0.7350 0.037 Uiso 1 1 calc R . .
Rb1 Rb 0.565150(9) 0.516543(9) 0.131874(16) 0.03436(4) Uani 1 1 d . . .
Rb2 Rb 0.213988(9) 0.468994(10) -0.003106(17) 0.03790(5) Uani 1 1 d . . .
O1W O 0.56433(6) 0.53407(7) 0.38658(13) 0.0377(4) Uani 1 1 d . . .
O2W O 0.69861(8) 0.57026(8) 0.20628(13) 0.0491(5) Uani 1 1 d . . .
O3W O 0.20797(13) 0.69356(11) 0.1305(2) 0.1029(8) Uani 1 1 d . . .
O4W O 0.30367(15) 0.71767(13) 0.3930(3) 0.0401(8) Uani 0.50 1 d P . .
O5W O 0.30874(17) 0.72259(15) 0.3303(4) 0.0590(11) Uani 0.50 1 d P . .
O6W O 0.20614(8) 0.33424(11) -0.0764(2) 0.0778(7) Uani 1 1 d . . .
O7W O 0.62564(9) 0.39683(10) 0.2287(2) 0.0781(7) Uani 1 1 d . . .
O8W O 0.27271(11) 0.58334(10) -0.0773(2) 0.0907(8) Uani 1 1 d . . .
O9W O 0.10680(6) 0.53974(6) -0.12183(12) 0.0311(3) Uani 1 1 d . . .
O10W O 0.2500 0.2500 0.7500 0.0498(9) Uani 1 4 d S . .
O11W O 0.59793(10) 0.66527(9) 0.18652(15) 0.0652(6) Uani 1 1 d . . .
O12W O 0.2500 0.2500 0.3725(4) 0.1264(16) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.01349(4) 0.01280(4) 0.01694(5) 0.00066(4) 0.00242(4) 0.00173(4)
Mo2 0.01342(4) 0.01119(4) 0.01498(5) 0.00046(4) 0.00067(4) 0.00117(4)
P1 0.01258(13) 0.01651(14) 0.01499(15) -0.00025(12) -0.00055(12) -0.00027(12)
P2 0.01235(13) 0.01253(13) 0.02377(17) 0.00182(13) 0.00310(13) 0.00030(11)
S1 0.01668(14) 0.01617(13) 0.01898(15) -0.00202(12) -0.00155(12) 0.00144(12)
S2 0.01607(13) 0.01962(14) 0.01729(15) -0.00079(13) -0.00121(12) 0.00377(12)
O1 0.0196(4) 0.0170(4) 0.0281(5) 0.0022(4) 0.0073(4) 0.0022(4)
O2 0.0114(4) 0.0171(4) 0.0246(5) -0.0050(4) 0.0037(4) -0.0014(3)
O3 0.0191(4) 0.0214(5) 0.0211(5) 0.0004(4) 0.0010(4) 0.0079(4)
O4 0.0149(4) 0.0186(4) 0.0192(5) -0.0014(4) 0.0005(4) -0.0012(4)
O5 0.0210(5) 0.0181(4) 0.0202(5) 0.0018(4) 0.0038(4) 0.0032(4)
O6 0.0203(4) 0.0134(4) 0.0177(4) -0.0019(4) -0.0036(4) 0.0020(4)
O7 0.0159(4) 0.0132(4) 0.0270(5) 0.0005(4) -0.0044(4) 0.0014(4)
O8 0.0223(5) 0.0158(4) 0.0228(5) 0.0018(4) 0.0027(4) -0.0004(4)
O9 0.0188(5) 0.0299(5) 0.0187(5) 0.0002(4) -0.0051(4) -0.0004(4)
O10 0.0246(5) 0.0144(4) 0.0464(7) 0.0072(5) 0.0041(5) -0.0006(4)
C1 0.0114(5) 0.0158(5) 0.0198(6) -0.0030(5) 0.0026(5) -0.0002(4)
C2 0.0147(6) 0.0232(6) 0.0323(8) -0.0094(6) 0.0071(6) -0.0010(5)
N3 0.0179(5) 0.0202(5) 0.0273(6) -0.0085(5) 0.0066(5) -0.0003(5)
C4 0.0204(6) 0.0231(7) 0.0360(8) -0.0061(6) 0.0027(6) 0.0020(6)
C5 0.0201(6) 0.0301(7) 0.0352(8) -0.0145(7) 0.0055(6) 0.0010(6)
C7 0.0307(8) 0.0290(8) 0.0335(8) -0.0035(7) 0.0087(7) 0.0020(7)
N6 0.0256(6) 0.0361(7) 0.0314(7) -0.0083(6) 0.0135(6) -0.0024(6)
Rb1 0.03235(8) 0.04341(9) 0.02731(8) 0.00403(7) -0.00289(7) -0.00792(7)
Rb2 0.03380(8) 0.05102(10) 0.02887(8) 0.00697(8) -0.00191(7) 0.00411(8)
O1W 0.0281(6) 0.0485(8) 0.0364(7) 0.0013(6) -0.0039(6) -0.0044(6)
O2W 0.0546(9) 0.0638(9) 0.0288(7) 0.0060(7) 0.0086(7) 0.0151(8)
O3W 0.1598(19) 0.0743(12) 0.0746(14) 0.0044(11) -0.0363(14) 0.0610(12)
O4W 0.0512(16) 0.0269(12) 0.0423(15) -0.0034(12) -0.0081(13) -0.0079(12)
O5W 0.0509(18) 0.0357(15) 0.090(3) -0.0186(17) 0.0061(19) -0.0067(14)
O6W 0.0428(8) 0.0984(14) 0.0921(14) -0.0388(12) 0.0231(9) -0.0229(9)
O7W 0.0417(9) 0.0862(13) 0.1063(15) -0.0441(11) -0.0136(10) -0.0011(9)
O8W 0.0826(13) 0.0736(12) 0.1160(17) 0.0389(12) -0.0395(13) -0.0301(10)
O9W 0.0276(5) 0.0337(6) 0.0320(6) 0.0037(5) 0.0032(5) 0.0092(5)
O10W 0.0516(11) 0.0516(11) 0.0461(17) 0.000 0.000 0.000
O11W 0.0918(12) 0.0687(10) 0.0351(8) 0.0002(8) -0.0133(9) 0.0385(9)
O12W 0.103(2) 0.164(3) 0.112(3) 0.000 0.000 -0.074(2)

_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
Mo1 O1 1.6906(11) . ?
Mo1 O2 2.0698(11) . ?
Mo1 O3 2.1058(11) . ?
Mo1 S1 2.3219(4) . ?
Mo1 S2 2.3226(4) . ?
Mo1 O4 2.3924(10) . ?
Mo1 Mo2 2.8387(2) . ?
Mo1 Rb1 4.1263(3) 5_665 ?
Mo1 Rb1 4.1723(3) . ?
Mo2 O5 1.6832(11) . ?
Mo2 O6 2.1032(10) . ?
Mo2 O7 2.1074(10) . ?
Mo2 S1 2.3243(4) . ?
Mo2 S2 2.3261(4) . ?
Mo2 O8 2.3965(11) . ?
Mo2 Rb1 4.1501(3) 5_665 ?
Mo2 Rb1 4.1886(4) . ?
P1 O9 1.5092(12) . ?
P1 O4 1.5282(11) . ?
P1 O6 1.5389(10) 8_656 ?
P1 C1 1.8331(14) . ?
P2 O10 1.4983(11) . ?
P2 O7 1.5360(11) 8_656 ?
P2 O3 1.5380(12) . ?
P2 C1 1.8386(15) . ?
P2 Rb2 3.7489(5) . ?
S1 Rb2 3.5592(4) 7_566 ?
S1 Rb1 3.6660(4) . ?
S2 Rb1 3.5446(4) 5_665 ?
S2 Rb2 3.5939(5) . ?
O1 Rb1 3.0365(11) . ?
O1 Rb1 3.1081(12) 5_665 ?
O2 C1 1.4330(16) . ?
O3 Rb2 2.8835(11) . ?
O5 Rb1 3.0966(11) 5_665 ?
O5 Rb1 3.1184(11) . ?
O6 P1 1.5388(10) 7_566 ?
O7 P2 1.5360(10) 7_566 ?
O7 Rb2 3.5139(12) 7_566 ?
O8 Rb2 3.0037(11) 7_566 ?
O8 H8A 0.81(2) . ?
O8 H8B 0.70(2) . ?
C1 C2 1.534(2) . ?
C2 N3 1.466(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C7 1.321(2) . ?
N3 C4 1.382(2) . ?
C4 C5 1.354(2) . ?
C4 H4 0.9500 . ?
C5 N6 1.361(2) . ?
C5 H5 0.9500 . ?
C7 N6 1.325(2) . ?
C7 H7 0.9500 . ?
N6 H6 0.8800 . ?
Rb1 O1W 2.9200(15) . ?
Rb1 O7W 3.094(2) . ?
Rb1 O5 3.0965(11) 5_665 ?
Rb1 O1 3.1080(12) 5_665 ?
Rb1 O2W 3.2151(17) . ?
Rb1 O11W 3.342(2) . ?
Rb1 S2 3.5445(4) 5_665 ?
Rb1 Mo1 4.1263(3) 5_665 ?
Rb1 Mo2 4.1500(3) 5_665 ?
Rb2 O8W 2.897(2) . ?
Rb2 O8 3.0038(11) 8_656 ?
Rb2 O6W 3.027(2) . ?
Rb2 O9W 3.0805(13) . ?
Rb2 O2W 3.0987(16) 5_665 ?
Rb2 O7 3.5138(12) 8_656 ?
Rb2 S1 3.5592(4) 8_656 ?
Rb2 Rb1 4.9917(4) 5_665 ?
O2W Rb2 3.0986(16) 5_665 ?
O4W O5W 0.729(5) . ?

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
O1 Mo1 O2 100.10(5) . . ?
O1 Mo1 O3 93.84(5) . . ?
O2 Mo1 O3 79.91(4) . . ?
O1 Mo1 S1 99.44(4) . . ?
O2 Mo1 S1 85.83(3) . . ?
O3 Mo1 S1 162.01(3) . . ?
O1 Mo1 S2 101.93(4) . . ?
O2 Mo1 S2 154.49(3) . . ?
O3 Mo1 S2 85.91(3) . . ?
S1 Mo1 S2 102.982(13) . . ?
O1 Mo1 O4 171.12(4) . . ?
O2 Mo1 O4 75.35(4) . . ?
O3 Mo1 O4 77.94(4) . . ?
S1 Mo1 O4 87.93(3) . . ?
S2 Mo1 O4 81.03(3) . . ?
O1 Mo1 Mo2 95.83(4) . . ?
O2 Mo1 Mo2 137.25(3) . . ?
O3 Mo1 Mo2 138.32(3) . . ?
S1 Mo1 Mo2 52.379(10) . . ?
S2 Mo1 Mo2 52.420(9) . . ?
O4 Mo1 Mo2 92.59(3) . . ?
O1 Mo1 Rb1 42.88(4) . 5_665 ?
O2 Mo1 Rb1 141.40(3) . 5_665 ?
O3 Mo1 Rb1 90.56(3) . 5_665 ?
S1 Mo1 Rb1 107.422(11) . 5_665 ?
S2 Mo1 Rb1 59.054(10) . 5_665 ?
O4 Mo1 Rb1 139.26(3) . 5_665 ?
Mo2 Mo1 Rb1 70.393(5) . 5_665 ?
O1 Mo1 Rb1 38.47(4) . . ?
O2 Mo1 Rb1 99.23(3) . . ?
O3 Mo1 Rb1 131.91(3) . . ?
S1 Mo1 Rb1 61.114(10) . . ?
S2 Mo1 Rb1 106.005(10) . . ?
O4 Mo1 Rb1 149.01(3) . . ?
Mo2 Mo1 Rb1 70.462(4) . . ?
Rb1 Mo1 Rb1 60.331(5) 5_665 . ?
O5 Mo2 O6 98.37(5) . . ?
O5 Mo2 O7 94.76(5) . . ?
O6 Mo2 O7 83.64(4) . . ?
O5 Mo2 S1 101.63(4) . . ?
O6 Mo2 S1 157.60(3) . . ?
O7 Mo2 S1 84.76(3) . . ?
O5 Mo2 S2 99.96(4) . . ?
O6 Mo2 S2 83.40(3) . . ?
O7 Mo2 S2 161.63(3) . . ?
S1 Mo2 S2 102.800(13) . . ?
O5 Mo2 O8 174.23(4) . . ?
O6 Mo2 O8 79.03(4) . . ?
O7 Mo2 O8 79.87(4) . . ?
S1 Mo2 O8 80.11(3) . . ?
S2 Mo2 O8 84.92(3) . . ?
O5 Mo2 Mo1 96.02(4) . . ?
O6 Mo2 Mo1 135.18(3) . . ?
O7 Mo2 Mo1 137.00(3) . . ?
S1 Mo2 Mo1 52.302(9) . . ?
S2 Mo2 Mo1 52.309(10) . . ?
O8 Mo2 Mo1 89.40(3) . . ?
O5 Mo2 Rb1 41.47(4) . 5_665 ?
O6 Mo2 Rb1 94.99(3) . 5_665 ?
O7 Mo2 Rb1 135.74(3) . 5_665 ?
S1 Mo2 Rb1 106.655(11) . 5_665 ?
S2 Mo2 Rb1 58.563(10) . 5_665 ?
O8 Mo2 Rb1 143.48(3) . 5_665 ?
Mo1 Mo2 Rb1 69.491(6) . 5_665 ?
O5 Mo2 Rb1 40.93(4) . . ?
O6 Mo2 Rb1 138.89(3) . . ?
O7 Mo2 Rb1 92.87(3) . . ?
S1 Mo2 Rb1 60.774(10) . . ?
S2 Mo2 Rb1 105.451(10) . . ?
O8 Mo2 Rb1 140.77(3) . . ?
Mo1 Mo2 Rb1 69.844(4) . . ?
Rb1 Mo2 Rb1 60.012(5) 5_665 . ?
O9 P1 O4 114.36(6) . . ?
O9 P1 O6 109.79(6) . 8_656 ?
O4 P1 O6 112.30(6) . 8_656 ?
O9 P1 C1 109.34(7) . . ?
O4 P1 C1 101.51(6) . . ?
O6 P1 C1 109.15(6) 8_656 . ?
O10 P2 O7 111.88(6) . 8_656 ?
O10 P2 O3 113.67(7) . . ?
O7 P2 O3 109.34(6) 8_656 . ?
O10 P2 C1 109.65(7) . . ?
O7 P2 C1 111.26(6) 8_656 . ?
O3 P2 C1 100.53(6) . . ?
O10 P2 Rb2 110.92(6) . . ?
O7 P2 Rb2 69.32(4) 8_656 . ?
O3 P2 Rb2 45.34(4) . . ?
C1 P2 Rb2 135.28(5) . . ?
Mo1 S1 Mo2 75.319(12) . . ?
Mo1 S1 Rb2 130.997(14) . 7_566 ?
Mo2 S1 Rb2 93.984(12) . 7_566 ?
Mo1 S1 Rb1 85.206(11) . . ?
Mo2 S1 Rb1 85.633(12) . . ?
Rb2 S1 Rb1 142.504(12) 7_566 . ?
Mo1 S2 Mo2 75.271(11) . . ?
Mo1 S2 Rb1 86.754(12) . 5_665 ?
Mo2 S2 Rb1 87.387(11) . 5_665 ?
Mo1 S2 Rb2 94.646(12) . . ?
Mo2 S2 Rb2 169.379(15) . . ?
Rb1 S2 Rb2 88.732(9) 5_665 . ?
Mo1 O1 Rb1 121.27(5) . . ?
Mo1 O1 Rb1 115.40(5) . 5_665 ?
Rb1 O1 Rb1 85.47(3) . 5_665 ?
C1 O2 Mo1 113.31(8) . . ?
P2 O3 Mo1 119.59(6) . . ?
P2 O3 Rb2 112.36(5) . . ?
Mo1 O3 Rb2 124.70(5) . . ?
P1 O4 Mo1 114.03(6) . . ?
Mo2 O5 Rb1 117.43(5) . 5_665 ?
Mo2 O5 Rb1 118.36(5) . . ?
Rb1 O5 Rb1 84.29(3) 5_665 . ?
P1 O6 Mo2 136.43(6) 7_566 . ?
P2 O7 Mo2 141.61(6) 7_566 . ?
P2 O7 Rb2 86.54(5) 7_566 7_566 ?
Mo2 O7 Rb2 99.45(4) . 7_566 ?
Mo2 O8 Rb2 108.02(4) . 7_566 ?
Mo2 O8 H8A 110.6(16) . . ?
Rb2 O8 H8A 104.8(16) 7_566 . ?
Mo2 O8 H8B 115.2(18) . . ?
Rb2 O8 H8B 106.8(18) 7_566 . ?
H8A O8 H8B 111(2) . . ?
O2 C1 C2 106.19(11) . . ?
O2 C1 P1 103.71(9) . . ?
C2 C1 P1 115.51(11) . . ?
O2 C1 P2 105.10(9) . . ?
C2 C1 P2 115.24(10) . . ?
P1 C1 P2 109.79(7) . . ?
N3 C2 C1 113.97(12) . . ?
N3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C7 N3 C4 108.43(14) . . ?
C7 N3 C2 124.58(14) . . ?
C4 N3 C2 126.95(14) . . ?
C5 C4 N3 106.86(16) . . ?
C5 C4 H4 126.6 . . ?
N3 C4 H4 126.6 . . ?
C4 C5 N6 106.75(15) . . ?
C4 C5 H5 126.6 . . ?
N6 C5 H5 126.6 . . ?
N3 C7 N6 108.48(16) . . ?
N3 C7 H7 125.8 . . ?
N6 C7 H7 125.8 . . ?
C7 N6 C5 109.47(15) . . ?
C7 N6 H6 125.3 . . ?
C5 N6 H6 125.3 . . ?
O1W Rb1 O1 89.30(3) . . ?
O1W Rb1 O7W 75.98(5) . . ?
O1 Rb1 O7W 114.69(4) . . ?
O1W Rb1 O5 125.10(4) . 5_665 ?
O1 Rb1 O5 64.25(3) . 5_665 ?
O7W Rb1 O5 158.02(5) . 5_665 ?
O1W Rb1 O1 173.07(4) . 5_665 ?
O1 Rb1 O1 94.53(3) . 5_665 ?
O7W Rb1 O1 97.16(5) . 5_665 ?
O5 Rb1 O1 61.83(3) 5_665 5_665 ?
O1W Rb1 O5 113.99(4) . . ?
O1 Rb1 O5 62.37(3) . . ?
O7W Rb1 O5 67.06(4) . . ?
O5 Rb1 O5 95.71(3) 5_665 . ?
O1 Rb1 O5 63.19(3) 5_665 . ?
O1W Rb1 O2W 72.42(4) . . ?
O1 Rb1 O2W 153.37(4) . . ?
O7W Rb1 O2W 80.19(5) . . ?
O5 Rb1 O2W 110.42(4) 5_665 . ?
O1 Rb1 O2W 105.79(3) 5_665 . ?
O5 Rb1 O2W 142.68(4) . . ?
O1W Rb1 O11W 72.11(4) . . ?
O1 Rb1 O11W 102.23(4) . . ?
O7W Rb1 O11W 130.17(5) . . ?
O5 Rb1 O11W 68.49(4) 5_665 . ?
O1 Rb1 O11W 112.56(4) 5_665 . ?
O5 Rb1 O11W 162.34(4) . . ?
O2W Rb1 O11W 54.28(5) . . ?
O1W Rb1 S2 126.65(3) . 5_665 ?
O1 Rb1 S2 119.31(2) . 5_665 ?
O7W Rb1 S2 120.14(4) . 5_665 ?
O5 Rb1 S2 55.12(2) 5_665 5_665 ?
O1 Rb1 S2 55.91(2) 5_665 5_665 ?
O5 Rb1 S2 119.08(2) . 5_665 ?
O2W Rb1 S2 62.72(3) . 5_665 ?
O11W Rb1 S2 59.01(3) . 5_665 ?
O1W Rb1 S1 60.78(3) . . ?
O1 Rb1 S1 53.88(2) . . ?
O7W Rb1 S1 63.89(4) . . ?
O5 Rb1 S1 118.05(2) 5_665 . ?
O1 Rb1 S1 117.29(2) 5_665 . ?
O5 Rb1 S1 54.27(2) . . ?
O2W Rb1 S1 125.77(3) . . ?
O11W Rb1 S1 125.27(3) . . ?
S2 Rb1 S1 171.470(10) 5_665 . ?
O1W Rb1 Mo1 160.11(3) . 5_665 ?
O1 Rb1 Mo1 105.79(2) . 5_665 ?
O7W Rb1 Mo1 108.01(4) . 5_665 ?
O5 Rb1 Mo1 54.82(2) 5_665 5_665 ?
O1 Rb1 Mo1 21.72(2) 5_665 5_665 ?
O5 Rb1 Mo1 84.90(2) . 5_665 ?
O2W Rb1 Mo1 88.85(3) . 5_665 ?
O11W Rb1 Mo1 91.73(3) . 5_665 ?
S2 Rb1 Mo1 34.192(7) 5_665 5_665 ?
S1 Rb1 Mo1 138.849(8) . 5_665 ?
O1W Rb1 Mo2 131.79(3) . 5_665 ?
O1 Rb1 Mo2 85.27(2) . 5_665 ?
O7W Rb1 Mo2 147.84(4) . 5_665 ?
O5 Rb1 Mo2 21.10(2) 5_665 5_665 ?
O1 Rb1 Mo2 54.47(2) 5_665 5_665 ?
O5 Rb1 Mo2 105.48(2) . 5_665 ?
O2W Rb1 Mo2 92.59(3) . 5_665 ?
O11W Rb1 Mo2 62.51(3) . 5_665 ?
S2 Rb1 Mo2 34.049(6) 5_665 5_665 ?
S1 Rb1 Mo2 138.831(8) . 5_665 ?
Mo1 Rb1 Mo2 40.116(4) 5_665 5_665 ?
O3 Rb2 O8W 72.23(6) . . ?
O3 Rb2 O8 66.26(3) . 8_656 ?
O8W Rb2 O8 137.64(6) . 8_656 ?
O3 Rb2 O6W 120.54(5) . . ?
O8W Rb2 O6W 139.56(7) . . ?
O8 Rb2 O6W 73.05(5) 8_656 . ?
O3 Rb2 O9W 130.30(3) . . ?
O8W Rb2 O9W 77.23(5) . . ?
O8 Rb2 O9W 124.91(3) 8_656 . ?
O6W Rb2 O9W 108.23(5) . . ?
O3 Rb2 O2W 103.73(4) . 5_665 ?
O8W Rb2 O2W 75.50(6) . 5_665 ?
O8 Rb2 O2W 121.84(4) 8_656 5_665 ?
O6W Rb2 O2W 64.33(5) . 5_665 ?
O9W Rb2 O2W 105.36(4) . 5_665 ?
O3 Rb2 O7 44.82(3) . 8_656 ?
O8W Rb2 O7 91.98(6) . 8_656 ?
O8 Rb2 O7 52.12(3) 8_656 8_656 ?
O6W Rb2 O7 124.90(5) . 8_656 ?
O9W Rb2 O7 99.62(3) . 8_656 ?
O2W Rb2 O7 148.53(4) 5_665 8_656 ?
O3 Rb2 S1 93.84(2) . 8_656 ?
O8W Rb2 S1 122.75(5) . 8_656 ?
O8 Rb2 S1 54.36(2) 8_656 8_656 ?
O6W Rb2 S1 95.89(4) . 8_656 ?
O9W Rb2 S1 71.14(3) . 8_656 ?
O2W Rb2 S1 158.32(3) 5_665 8_656 ?
O7 Rb2 S1 50.034(17) 8_656 8_656 ?
O3 Rb2 S2 54.28(2) . . ?
O8W Rb2 S2 95.75(5) . . ?
O8 Rb2 S2 66.71(2) 8_656 . ?
O6W Rb2 S2 70.79(4) . . ?
O9W Rb2 S2 168.01(3) . . ?
O2W Rb2 S2 63.13(3) 5_665 . ?
O7 Rb2 S2 90.239(18) 8_656 . ?
S1 Rb2 S2 120.762(10) 8_656 . ?
O3 Rb2 P2 22.30(2) . . ?
O8W Rb2 P2 75.60(5) . . ?
O8 Rb2 P2 62.84(2) 8_656 . ?
O6W Rb2 P2 131.82(5) . . ?
O9W Rb2 P2 112.25(3) . . ?
O2W Rb2 P2 125.13(3) 5_665 . ?
O7 Rb2 P2 24.140(17) 8_656 . ?
S1 Rb2 P2 74.173(10) 8_656 . ?
S2 Rb2 P2 74.671(9) . . ?
O3 Rb2 Rb1 66.24(2) . 5_665 ?
O8W Rb2 Rb1 56.25(5) . 5_665 ?
O8 Rb2 Rb1 110.99(2) 8_656 5_665 ?
O6W Rb2 Rb1 91.87(4) . 5_665 ?
O9W Rb2 Rb1 123.80(3) . 5_665 ?
O2W Rb2 Rb1 38.59(3) 5_665 5_665 ?
O7 Rb2 Rb1 110.697(17) 8_656 5_665 ?
S1 Rb2 Rb1 159.797(8) 8_656 5_665 ?
S2 Rb2 Rb1 45.229(7) . 5_665 ?
P2 Rb2 Rb1 86.756(7) . 5_665 ?
Rb2 O2W Rb1 104.47(5) 5_665 . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.165

#========================================

data_Mo8S8(Ale)4
_database_code_depnum_ccdc_archive 'CCDC 870372'
#TrackingRef '- Dolbecq_Floquet_Haouas_cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H104 K3 Mo8 N4 O66 P8 Rb5 S8'
_chemical_formula_weight         3225.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pmmn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'

_cell_length_a                   21.2240(8)
_cell_length_b                   29.9068(11)
_cell_length_c                   8.7428(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5549.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.96

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3164
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'

_exptl_special_details           
;
'Blessing, Acta Cryst. (1995) A51, 33-38'
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 512x512
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32279
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5030
_reflns_number_gt                4167
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1305P)^2^+127.8956P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5030
_refine_ls_number_parameters     306
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.2713
_refine_ls_wR_factor_gt          0.2488
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002

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
Mo1 Mo 0.31720(2) 0.072205(13) 0.59605(5) 0.03679(11) Uani 1 1 d . . .
Mo2 Mo 0.46574(2) 0.202213(14) 0.35458(5) 0.04154(12) Uani 1 1 d . . .
P1 P 0.46066(6) 0.10810(4) 0.57542(14) 0.0379(3) Uani 1 1 d . . .
P2 P 0.38707(6) 0.10407(4) 0.28175(14) 0.0389(3) Uani 1 1 d . . .
S1 S 0.2500 0.02188(6) 0.4746(2) 0.0449(5) Uani 1 2 d S . .
S2 S 0.2500 0.12927(6) 0.6740(2) 0.0396(4) Uani 1 2 d S . .
S3 S 0.50354(10) 0.2500 0.5404(2) 0.0516(5) Uani 1 2 d S . .
S4 S 0.40443(9) 0.2500 0.2063(2) 0.0469(5) Uani 1 2 d S . .
O1 O 0.32921(16) 0.04557(12) 0.7622(4) 0.0467(10) Uani 1 1 d . . .
O2 O 0.39450(17) 0.04063(11) 0.4844(4) 0.0438(9) Uani 1 1 d . . .
O3 O 0.39572(16) 0.11778(12) 0.6476(4) 0.0442(9) Uani 1 1 d . . .
O4 O 0.32701(16) 0.10848(12) 0.3778(4) 0.0443(10) Uani 1 1 d . . .
O5 O 0.52968(18) 0.19545(13) 0.2439(5) 0.0590(12) Uani 1 1 d . . .
O6 O 0.48897(16) 0.15217(11) 0.5152(4) 0.0458(10) Uani 1 1 d . . .
O7 O 0.41535(16) 0.14983(11) 0.2493(4) 0.0436(9) Uani 1 1 d . . .
O8 O 0.37241(16) 0.19951(11) 0.5097(4) 0.0436(10) Uani 1 1 d . . .
O9 O 0.50460(18) 0.08453(12) 0.6789(4) 0.0509(10) Uani 1 1 d . . .
O10 O 0.3790(2) 0.07831(13) 0.1370(4) 0.0549(11) Uani 1 1 d . . .
C1 C 0.4382(3) 0.07309(16) 0.4126(6) 0.0431(14) Uani 1 1 d . . .
C2 C 0.4930(3) 0.04802(16) 0.3388(7) 0.0503(15) Uani 1 1 d . . .
H2A H 0.5120 0.0287 0.4151 0.060 Uiso 1 1 calc R . .
H2B H 0.4765 0.0290 0.2583 0.060 Uiso 1 1 calc R . .
C3 C 0.5436(3) 0.0772(2) 0.2719(9) 0.072(2) Uani 1 1 d . B .
H3A H 0.5584 0.0974 0.3508 0.086 Uiso 1 1 calc R . .
H3B H 0.5252 0.0952 0.1913 0.086 Uiso 1 1 calc R . .
C4 C 0.5996(4) 0.0524(2) 0.2072(8) 0.151(4) Uani 1 1 d D . .
H4A H 0.6310 0.0739 0.1736 0.181 Uiso 1 1 calc R A 1
H4B H 0.6184 0.0343 0.2870 0.181 Uiso 1 1 calc R A 1
N5A N 0.5820(12) 0.0230(5) 0.0752(13) 0.277(13) Uani 0.50 1 d PD B 1
H5A1 H 0.5733 -0.0044 0.1094 0.415 Uiso 0.50 1 calc PR B 1
H5A2 H 0.6139 0.0217 0.0094 0.415 Uiso 0.50 1 calc PR B 1
H5A3 H 0.5482 0.0342 0.0286 0.415 Uiso 0.50 1 calc PR B 1
N5B N 0.6337(8) 0.0817(5) 0.0943(14) 0.277(13) Uani 0.50 1 d PD B 2
H5B1 H 0.6613 0.0988 0.1436 0.415 Uiso 0.50 1 calc PR B 2
H5B2 H 0.6060 0.0989 0.0457 0.415 Uiso 0.50 1 calc PR B 2
H5B3 H 0.6539 0.0646 0.0268 0.415 Uiso 0.50 1 calc PR B 2
Rb1 Rb 0.2500 0.19385(6) 0.35180(18) 0.0540(4) Uani 0.50 2 d SP . .
Rb2 Rb 0.2500 0.07724(6) 0.04768(16) 0.1223(6) Uani 1 2 d S . .
Rb3 Rb 0.5212(3) 0.2500 -0.0660(4) 0.182(4) Uani 0.25 2 d SP . .
Rb4 Rb 0.3917(4) 0.16448(13) 0.9292(4) 0.175(3) Uani 0.25 1 d P . .
K1 K 0.3845(2) -0.03995(15) 0.3612(6) 0.1128(16) Uani 0.50 1 d P . .
K2 K 0.3612(7) 0.2500 0.8162(11) 0.190(5) Uani 0.50 2 d SP . .
O1W O 0.2500 0.2500 0.6428(13) 0.091(4) Uani 1 4 d S . .
O2W O 0.4711(3) 0.0459(3) 0.9483(7) 0.135(3) Uani 1 1 d . . .
O3W O 0.2500 0.1883(4) 0.0294(10) 0.135(4) Uani 1 2 d S . .
O4W O 0.3217(4) -0.0120(4) 0.1073(10) 0.178(4) Uani 1 1 d . . .
O5W O 0.7500 0.0438(5) 0.198(2) 0.097(5) Uani 0.50 2 d SP . .
O6W O 0.6219(4) 0.1708(3) 0.567(2) 0.165(6) Uani 0.50 1 d P . .
O7W O 0.3094(5) 0.9006(3) 0.522(3) 0.173(8) Uani 0.50 1 d P . .
O8W O 0.5659(9) 0.1470(8) -0.102(2) 0.319(7) Uani 0.50 1 d P . .
O9W O 0.6491(16) 0.2500 0.327(3) 0.319(7) Uani 0.50 2 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0408(2) 0.0356(2) 0.03394(19) 0.00042(16) 0.00120(17) 0.00109(17)
Mo2 0.0430(2) 0.0361(2) 0.0455(2) 0.00107(17) 0.00370(19) 0.00126(17)
P1 0.0404(6) 0.0374(6) 0.0360(6) 0.0014(5) -0.0011(5) 0.0033(5)
P2 0.0464(6) 0.0386(6) 0.0318(6) 0.0000(5) 0.0033(5) 0.0012(5)
S1 0.0476(9) 0.0362(8) 0.0509(9) -0.0061(8) 0.000 0.000
S2 0.0362(8) 0.0344(8) 0.0482(9) -0.0076(7) 0.000 0.000
S3 0.0523(10) 0.0452(9) 0.0572(11) 0.000 -0.0066(9) 0.000
S4 0.0556(10) 0.0402(8) 0.0448(9) 0.000 -0.0040(8) 0.000
O1 0.0465(18) 0.0511(19) 0.0427(17) 0.0091(15) -0.0015(16) 0.0094(16)
O2 0.0547(19) 0.0368(16) 0.0400(17) 0.0005(14) -0.0009(16) -0.0046(15)
O3 0.0405(17) 0.0496(18) 0.0424(17) -0.0115(15) 0.0000(15) -0.0019(15)
O4 0.0398(17) 0.0491(18) 0.0440(17) 0.0066(15) 0.0055(15) 0.0035(15)
O5 0.052(2) 0.056(2) 0.069(2) 0.0025(19) 0.0226(19) 0.0073(18)
O6 0.0406(17) 0.0384(17) 0.059(2) -0.0001(16) 0.0024(16) -0.0083(15)
O7 0.0506(18) 0.0407(16) 0.0395(17) 0.0045(14) 0.0017(16) -0.0034(16)
O8 0.0414(17) 0.0456(18) 0.0439(18) -0.0027(15) 0.0025(15) 0.0077(15)
O9 0.0543(19) 0.0507(19) 0.0478(19) 0.0028(17) -0.0048(17) 0.0171(17)
O10 0.078(2) 0.057(2) 0.0298(16) -0.0050(16) -0.0033(18) 0.003(2)
C1 0.050(3) 0.038(2) 0.042(2) 0.001(2) 0.007(2) -0.003(2)
C2 0.060(3) 0.033(2) 0.058(3) 0.000(2) 0.008(3) 0.012(2)
C3 0.040(3) 0.077(4) 0.099(5) 0.024(4) 0.024(3) 0.009(3)
C4 0.087(5) 0.137(6) 0.228(9) 0.105(6) 0.074(5) 0.043(5)
N5A 0.52(4) 0.214(14) 0.093(9) -0.048(10) -0.003(16) 0.14(2)
N5B 0.52(4) 0.214(14) 0.093(9) -0.048(10) -0.003(16) 0.14(2)
Rb1 0.0590(8) 0.0587(8) 0.0442(7) 0.0039(7) 0.000 0.000
Rb2 0.0699(6) 0.2039(14) 0.0932(7) -0.0542(8) 0.000 0.000
Rb3 0.098(3) 0.425(13) 0.0235(16) 0.000 0.020(2) 0.000
Rb4 0.403(9) 0.078(2) 0.0434(15) -0.0040(15) -0.007(3) 0.010(4)
K1 0.095(2) 0.095(2) 0.149(4) -0.028(3) -0.017(3) 0.009(2)
K2 0.314(14) 0.138(6) 0.119(6) 0.000 -0.029(8) 0.000
O1W 0.124(9) 0.067(6) 0.081(7) 0.000 0.000 0.000
O2W 0.132(4) 0.183(6) 0.090(4) 0.029(4) 0.040(3) 0.072(4)
O3W 0.141(8) 0.206(10) 0.057(4) -0.014(6) 0.000 0.000
O4W 0.159(6) 0.242(9) 0.133(6) 0.011(7) -0.008(6) 0.084(6)
O5W 0.086(9) 0.077(8) 0.126(11) 0.054(8) 0.000 0.000
O6W 0.058(4) 0.063(5) 0.372(17) -0.041(8) -0.115(6) 0.020(4)
O7W 0.058(6) 0.058(6) 0.40(2) 0.047(10) 0.050(10) 0.019(5)
O8W 0.337(11) 0.505(17) 0.114(10) 0.016(13) -0.031(10) -0.348(9)
O9W 0.337(11) 0.505(17) 0.114(10) 0.016(13) -0.031(10) -0.348(9)

_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
Mo1 O1 1.677(3) . ?
Mo1 O2 2.130(4) . ?
Mo1 O3 2.200(3) . ?
Mo1 O4 2.204(3) . ?
Mo1 S2 2.3263(14) . ?
Mo1 S1 2.3295(15) . ?
Mo1 Mo1 2.8525(8) 8_655 ?
Mo1 Rb2 4.2009(14) 1_556 ?
Mo1 Rb4 4.313(5) . ?
Mo2 O5 1.679(4) . ?
Mo2 O7 2.109(3) . ?
Mo2 O6 2.111(4) . ?
Mo2 S3 2.3078(17) . ?
Mo2 S4 2.3275(16) . ?
Mo2 O8 2.402(3) . ?
Mo2 Mo2 2.8583(8) 7_565 ?
Mo2 Rb3 4.117(4) . ?
Mo2 Rb4 4.192(4) 1_554 ?
P1 O9 1.478(4) . ?
P1 O6 1.541(4) . ?
P1 O3 1.543(4) . ?
P1 C1 1.830(5) . ?
P1 Rb4 3.814(5) . ?
P2 O10 1.491(4) . ?
P2 O7 1.521(4) . ?
P2 O4 1.532(4) . ?
P2 C1 1.829(5) . ?
P2 Rb4 3.574(4) 1_554 ?
P2 Rb2 3.6463(16) . ?
P2 Rb1 4.0059(17) . ?
S1 Mo1 2.3294(15) 8_655 ?
S1 K1 3.543(5) 8_655 ?
S1 K1 3.543(5) . ?
S2 Mo1 2.3263(14) 8_655 ?
S2 Rb1 3.416(2) . ?
S2 Rb2 3.618(2) 1_556 ?
S2 Rb4 3.890(7) . ?
S2 Rb4 3.890(7) 8_655 ?
S3 Mo2 2.3077(17) 7_565 ?
S3 Rb3 3.461(5) 1_556 ?
S4 Mo2 2.3274(16) 7_565 ?
S4 Rb3 3.437(5) . ?
S4 K2 3.532(10) 1_554 ?
S4 Rb4 3.533(4) 1_554 ?
S4 Rb4 3.533(4) 7_564 ?
S4 Rb1 3.896(2) 2 ?
S4 Rb1 3.896(2) . ?
O1 Rb2 3.155(4) 1_556 ?
O2 C1 1.481(6) . ?
O2 K1 2.648(6) . ?
O3 Rb4 2.832(5) . ?
O4 Rb1 3.040(4) . ?
O4 Rb2 3.446(4) . ?
O5 Rb3 3.168(5) . ?
O7 Rb4 2.877(5) 1_554 ?
O8 Rb1 2.947(4) . ?
O8 K2 3.085(9) . ?
O9 K1 2.727(6) 5_656 ?
O10 Rb2 2.847(4) . ?
O10 Rb4 3.165(5) 1_554 ?
C1 C2 1.528(7) . ?
C2 C3 1.501(8) . ?
C2 K1 3.502(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.511(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N5A 1.499(13) . ?
C4 N5B 1.504(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5A H5A1 0.8900 . ?
N5A H5A2 0.8900 . ?
N5A H5A3 0.8900 . ?
N5B H5B1 0.8900 . ?
N5B H5B2 0.8900 . ?
N5B H5B3 0.8900 . ?
Rb1 O3W 2.823(9) . ?
Rb1 O8 2.947(4) 8_655 ?
Rb1 O4 3.040(4) 8_655 ?
Rb1 O1W 3.048(9) . ?
Rb1 Rb1 3.359(3) 2 ?
Rb1 S4 3.896(2) 2 ?
Rb1 P2 4.0060(17) 8_655 ?
Rb2 O10 2.847(4) 8_655 ?
Rb2 O4W 3.118(10) . ?
Rb2 O4W 3.118(10) 8_655 ?
Rb2 O1 3.155(4) 8_654 ?
Rb2 O1 3.155(4) 1_554 ?
Rb2 O3W 3.327(13) . ?
Rb2 O4 3.446(4) 8_655 ?
Rb2 S2 3.618(2) 1_554 ?
Rb2 P2 3.6462(16) 8_655 ?
Rb3 O5 3.168(5) 7_565 ?
Rb3 O8W 3.24(2) . ?
Rb3 O8W 3.24(2) 7_565 ?
Rb3 S3 3.461(5) 1_554 ?
Rb3 K2 3.549(15) 1_554 ?
Rb3 Rb4 3.754(8) 1_554 ?
Rb3 Rb4 3.755(8) 7_564 ?
Rb3 Mo2 4.117(4) 7_565 ?
Rb4 K2 2.817(6) . ?
Rb4 O7 2.877(5) 1_556 ?
Rb4 O10 3.165(5) 1_556 ?
Rb4 O3W 3.213(9) 1_556 ?
Rb4 S4 3.533(4) 1_556 ?
Rb4 P2 3.575(4) 1_556 ?
Rb4 Rb3 3.754(8) 1_556 ?
Rb4 Rb2 4.114(7) 1_556 ?
Rb4 Mo2 4.192(4) 1_556 ?
K1 O4W 2.721(10) . ?
K1 O9 2.727(6) 5_656 ?
K1 O7W 2.770(15) 1_545 ?
K2 O1W 2.805(14) . ?
K2 Rb4 2.817(6) 7_565 ?
K2 O8 3.085(9) 7_565 ?
K2 S4 3.532(10) 1_556 ?
K2 Rb3 3.549(15) 1_556 ?
K2 K2 4.72(3) 2 ?
K2 Rb1 4.987(10) 2 ?
O1W K2 2.805(14) 2 ?
O1W Rb1 3.048(9) 2 ?
O3W Rb4 3.213(9) 8_654 ?
O3W Rb4 3.213(9) 1_554 ?
O7W K1 2.770(15) 1_565 ?

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
O1 Mo1 O2 93.99(15) . . ?
O1 Mo1 O3 90.10(15) . . ?
O2 Mo1 O3 77.59(13) . . ?
O1 Mo1 O4 165.81(15) . . ?
O2 Mo1 O4 75.44(13) . . ?
O3 Mo1 O4 78.50(13) . . ?
O1 Mo1 S2 100.82(13) . . ?
O2 Mo1 S2 158.72(10) . . ?
O3 Mo1 S2 87.13(9) . . ?
O4 Mo1 S2 87.17(10) . . ?
O1 Mo1 S1 100.44(13) . . ?
O2 Mo1 S1 88.64(10) . . ?
O3 Mo1 S1 163.25(10) . . ?
O4 Mo1 S1 88.93(10) . . ?
S2 Mo1 S1 103.42(4) . . ?
O1 Mo1 Mo1 98.75(12) . 8_655 ?
O2 Mo1 Mo1 140.38(9) . 8_655 ?
O3 Mo1 Mo1 139.26(9) . 8_655 ?
O4 Mo1 Mo1 95.42(9) . 8_655 ?
S2 Mo1 Mo1 52.19(3) . 8_655 ?
S1 Mo1 Mo1 52.25(3) . 8_655 ?
O1 Mo1 Rb2 41.76(12) . 1_556 ?
O2 Mo1 Rb2 135.10(9) . 1_556 ?
O3 Mo1 Rb2 92.44(9) . 1_556 ?
O4 Mo1 Rb2 145.88(9) . 1_556 ?
S2 Mo1 Rb2 59.34(5) . 1_556 ?
S1 Mo1 Rb2 104.11(5) . 1_556 ?
Mo1 Mo1 Rb2 70.153(9) 8_655 1_556 ?
O1 Mo1 Rb4 70.31(13) . . ?
O2 Mo1 Rb4 108.11(14) . . ?
O3 Mo1 Rb4 35.64(13) . . ?
O4 Mo1 Rb4 103.59(11) . . ?
S2 Mo1 Rb4 63.73(11) . . ?
S1 Mo1 Rb4 161.04(11) . . ?
Mo1 Mo1 Rb4 111.51(11) 8_655 . ?
Rb2 Mo1 Rb4 57.78(8) 1_556 . ?
O5 Mo2 O7 93.94(17) . . ?
O5 Mo2 O6 96.27(17) . . ?
O7 Mo2 O6 83.24(13) . . ?
O5 Mo2 S3 101.50(15) . . ?
O7 Mo2 S3 160.72(10) . . ?
O6 Mo2 S3 83.65(10) . . ?
O5 Mo2 S4 101.81(15) . . ?
O7 Mo2 S4 85.95(10) . . ?
O6 Mo2 S4 159.50(11) . . ?
S3 Mo2 S4 101.91(5) . . ?
O5 Mo2 O8 171.08(16) . . ?
O7 Mo2 O8 78.65(12) . . ?
O6 Mo2 O8 78.07(12) . . ?
S3 Mo2 O8 84.84(10) . . ?
S4 Mo2 O8 82.77(10) . . ?
O5 Mo2 Mo2 96.92(13) . 7_565 ?
O7 Mo2 Mo2 137.99(9) . 7_565 ?
O6 Mo2 Mo2 135.16(10) . 7_565 ?
S3 Mo2 Mo2 51.74(3) . 7_565 ?
S4 Mo2 Mo2 52.12(3) . 7_565 ?
O8 Mo2 Mo2 91.93(8) . 7_565 ?
O5 Mo2 Rb3 45.24(16) . . ?
O7 Mo2 Rb3 90.74(10) . . ?
O6 Mo2 Rb3 140.68(11) . . ?
S3 Mo2 Rb3 108.32(7) . . ?
S4 Mo2 Rb3 56.57(9) . . ?
O8 Mo2 Rb3 138.74(11) . . ?
Mo2 Mo2 Rb3 69.69(2) 7_565 . ?
O5 Mo2 Rb4 76.06(18) . 1_554 ?
O7 Mo2 Rb4 38.97(11) . 1_554 ?
O6 Mo2 Rb4 119.14(11) . 1_554 ?
S3 Mo2 Rb4 157.15(6) . 1_554 ?
S4 Mo2 Rb4 57.42(8) . 1_554 ?
O8 Mo2 Rb4 100.53(14) . 1_554 ?
Mo2 Mo2 Rb4 105.61(5) 7_565 1_554 ?
Rb3 Mo2 Rb4 53.71(11) . 1_554 ?
O9 P1 O6 111.8(2) . . ?
O9 P1 O3 113.7(2) . . ?
O6 P1 O3 109.1(2) . . ?
O9 P1 C1 111.6(2) . . ?
O6 P1 C1 109.0(2) . . ?
O3 P1 C1 101.1(2) . . ?
O9 P1 Rb4 87.51(18) . . ?
O6 P1 Rb4 92.78(16) . . ?
O3 P1 Rb4 40.80(18) . . ?
C1 P1 Rb4 141.6(2) . . ?
O10 P2 O7 110.6(2) . . ?
O10 P2 O4 114.5(2) . . ?
O7 P2 O4 110.7(2) . . ?
O10 P2 C1 109.7(2) . . ?
O7 P2 C1 109.8(2) . . ?
O4 P2 C1 101.2(2) . . ?
O10 P2 Rb4 62.13(16) . 1_554 ?
O7 P2 Rb4 51.19(16) . 1_554 ?
O4 P2 Rb4 116.89(19) . 1_554 ?
C1 P2 Rb4 141.2(2) . 1_554 ?
O10 P2 Rb2 47.03(18) . . ?
O7 P2 Rb2 114.08(14) . . ?
O4 P2 Rb2 70.30(14) . . ?
C1 P2 Rb2 135.48(17) . . ?
Rb4 P2 Rb2 69.46(13) 1_554 . ?
O10 P2 Rb1 113.11(18) . . ?
O7 P2 Rb1 73.26(14) . . ?
O4 P2 Rb1 41.79(14) . . ?
C1 P2 Rb1 132.42(17) . . ?
Rb4 P2 Rb1 79.23(12) 1_554 . ?
Rb2 P2 Rb1 69.75(4) . . ?
Mo1 S1 Mo1 75.51(6) 8_655 . ?
Mo1 S1 K1 88.35(7) 8_655 8_655 ?
Mo1 S1 K1 163.35(9) . 8_655 ?
Mo1 S1 K1 163.35(10) 8_655 . ?
Mo1 S1 K1 88.35(7) . . ?
K1 S1 K1 107.38(15) 8_655 . ?
Mo1 S2 Mo1 75.63(5) . 8_655 ?
Mo1 S2 Rb1 99.97(6) . . ?
Mo1 S2 Rb1 99.97(6) 8_655 . ?
Mo1 S2 Rb2 87.09(5) . 1_556 ?
Mo1 S2 Rb2 87.09(5) 8_655 1_556 ?
Rb1 S2 Rb2 171.04(7) . 1_556 ?
Mo1 S2 Rb4 83.83(9) . . ?
Mo1 S2 Rb4 147.22(8) 8_655 . ?
Rb1 S2 Rb4 108.65(7) . . ?
Rb2 S2 Rb4 66.34(7) 1_556 . ?
Mo1 S2 Rb4 147.22(8) . 8_655 ?
Mo1 S2 Rb4 83.84(9) 8_655 8_655 ?
Rb1 S2 Rb4 108.65(7) . 8_655 ?
Rb2 S2 Rb4 66.34(7) 1_556 8_655 ?
Rb4 S2 Rb4 101.29(18) . 8_655 ?
Mo2 S3 Mo2 76.53(7) 7_565 . ?
Mo2 S3 Rb3 137.52(6) 7_565 1_556 ?
Mo2 S3 Rb3 137.52(6) . 1_556 ?
Mo2 S4 Mo2 75.76(6) 7_565 . ?
Mo2 S4 Rb3 89.01(9) 7_565 . ?
Mo2 S4 Rb3 89.01(9) . . ?
Mo2 S4 K2 133.11(13) 7_565 1_554 ?
Mo2 S4 K2 133.10(13) . 1_554 ?
Rb3 S4 K2 61.2(2) . 1_554 ?
Mo2 S4 Rb4 150.37(16) 7_565 1_554 ?
Mo2 S4 Rb4 88.87(10) . 1_554 ?
Rb3 S4 Rb4 65.17(14) . 1_554 ?
K2 S4 Rb4 47.00(8) 1_554 1_554 ?
Mo2 S4 Rb4 88.87(10) 7_565 7_564 ?
Mo2 S4 Rb4 150.37(16) . 7_564 ?
Rb3 S4 Rb4 65.17(14) . 7_564 ?
K2 S4 Rb4 47.00(8) 1_554 7_564 ?
Rb4 S4 Rb4 92.75(12) 1_554 7_564 ?
Mo2 S4 Rb1 91.36(5) 7_565 2 ?
Mo2 S4 Rb1 123.57(7) . 2 ?
Rb3 S4 Rb1 146.40(7) . 2 ?
K2 S4 Rb1 95.5(2) 1_554 2 ?
Rb4 S4 Rb1 118.14(15) 1_554 2 ?
Rb4 S4 Rb1 81.24(13) 7_564 2 ?
Mo2 S4 Rb1 123.57(7) 7_565 . ?
Mo2 S4 Rb1 91.36(5) . . ?
Rb3 S4 Rb1 146.40(7) . . ?
K2 S4 Rb1 95.5(2) 1_554 . ?
Rb4 S4 Rb1 81.24(13) 1_554 . ?
Rb4 S4 Rb1 118.14(15) 7_564 . ?
Rb1 S4 Rb1 51.06(5) 2 . ?
Mo1 O1 Rb2 117.51(16) . 1_556 ?
C1 O2 Mo1 112.7(3) . . ?
C1 O2 K1 118.3(3) . . ?
Mo1 O2 K1 121.89(18) . . ?
P1 O3 Mo1 118.48(19) . . ?
P1 O3 Rb4 118.3(2) . . ?
Mo1 O3 Rb4 117.4(2) . . ?
P2 O4 Mo1 120.71(19) . . ?
P2 O4 Rb1 118.58(18) . . ?
Mo1 O4 Rb1 115.30(13) . . ?
P2 O4 Rb2 84.95(15) . . ?
Mo1 O4 Rb2 123.14(13) . . ?
Rb1 O4 Rb2 84.83(9) . . ?
Mo2 O5 Rb3 112.6(2) . . ?
P1 O6 Mo2 137.9(2) . . ?
P2 O7 Mo2 141.9(2) . . ?
P2 O7 Rb4 104.47(19) . 1_554 ?
Mo2 O7 Rb4 113.58(17) . 1_554 ?
Mo2 O8 Rb1 117.69(13) . . ?
Mo2 O8 K2 122.5(3) . . ?
Rb1 O8 K2 111.5(3) . . ?
P1 O9 K1 134.3(2) . 5_656 ?
P2 O10 Rb2 110.4(2) . . ?
P2 O10 Rb4 93.26(19) . 1_554 ?
Rb2 O10 Rb4 86.20(19) . 1_554 ?
O2 C1 C2 109.5(4) . . ?
O2 C1 P2 103.0(3) . . ?
C2 C1 P2 115.9(4) . . ?
O2 C1 P1 102.1(3) . . ?
C2 C1 P1 114.2(4) . . ?
P2 C1 P1 110.6(3) . . ?
C3 C2 C1 115.1(4) . . ?
C3 C2 K1 158.2(4) . . ?
C1 C2 K1 81.0(3) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
K1 C2 H2A 77.7 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
K1 C2 H2B 50.4 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 115.1(6) . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N5A C4 N5B 87.5(9) . . ?
N5A C4 C3 112.3(11) . . ?
N5B C4 C3 109.8(8) . . ?
N5A C4 H4A 109.2 . . ?
N5B C4 H4A 24.1 . . ?
C3 C4 H4A 109.1 . . ?
N5A C4 H4B 109.2 . . ?
N5B C4 H4B 126.9 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C4 N5A H5A1 109.5 . . ?
C4 N5A H5A2 109.4 . . ?
C4 N5A H5A3 109.5 . . ?
C4 N5B H5B1 109.5 . . ?
C4 N5B H5B2 109.4 . . ?
H5B1 N5B H5B2 109.5 . . ?
C4 N5B H5B3 109.5 . . ?
H5B1 N5B H5B3 109.5 . . ?
H5B2 N5B H5B3 109.5 . . ?
O3W Rb1 O8 118.10(7) . 8_655 ?
O3W Rb1 O8 118.09(7) . . ?
O8 Rb1 O8 123.69(15) 8_655 . ?
O3W Rb1 O4 91.5(2) . 8_655 ?
O8 Rb1 O4 62.56(9) 8_655 8_655 ?
O8 Rb1 O4 119.16(10) . 8_655 ?
O3W Rb1 O4 91.5(2) . . ?
O8 Rb1 O4 119.16(10) 8_655 . ?
O8 Rb1 O4 62.56(9) . . ?
O4 Rb1 O4 65.05(13) 8_655 . ?
O3W Rb1 O1W 149.9(3) . . ?
O8 Rb1 O1W 65.00(8) 8_655 . ?
O8 Rb1 O1W 65.00(8) . . ?
O4 Rb1 O1W 113.59(12) 8_655 . ?
O4 Rb1 O1W 113.59(12) . . ?
O3W Rb1 Rb1 93.3(3) . 2 ?
O8 Rb1 Rb1 86.70(7) 8_655 2 ?
O8 Rb1 Rb1 86.70(7) . 2 ?
O4 Rb1 Rb1 147.12(7) 8_655 2 ?
O4 Rb1 Rb1 147.12(7) . 2 ?
O1W Rb1 Rb1 56.57(12) . 2 ?
O3W Rb1 S2 142.2(3) . . ?
O8 Rb1 S2 69.28(7) 8_655 . ?
O8 Rb1 S2 69.28(7) . . ?
O4 Rb1 S2 57.54(7) 8_655 . ?
O4 Rb1 S2 57.54(7) . . ?
O1W Rb1 S2 67.86(12) . . ?
Rb1 Rb1 S2 124.43(4) 2 . ?
O3W Rb1 S4 72.49(13) . 2 ?
O8 Rb1 S4 52.16(7) 8_655 2 ?
O8 Rb1 S4 150.44(8) . 2 ?
O4 Rb1 S4 86.22(7) 8_655 2 ?
O4 Rb1 S4 147.00(8) . 2 ?
O1W Rb1 S4 92.01(7) . 2 ?
Rb1 Rb1 S4 64.47(3) 2 2 ?
S2 Rb1 S4 120.87(3) . 2 ?
O3W Rb1 S4 72.49(13) . . ?
O8 Rb1 S4 150.44(9) 8_655 . ?
O8 Rb1 S4 52.16(7) . . ?
O4 Rb1 S4 147.00(8) 8_655 . ?
O4 Rb1 S4 86.23(7) . . ?
O1W Rb1 S4 92.01(7) . . ?
Rb1 Rb1 S4 64.47(3) 2 . ?
S2 Rb1 S4 120.87(3) . . ?
S4 Rb1 S4 114.53(6) 2 . ?
O3W Rb1 P2 78.95(18) . . ?
O8 Rb1 P2 138.63(8) 8_655 . ?
O8 Rb1 P2 57.99(7) . . ?
O4 Rb1 P2 80.73(8) 8_655 . ?
O4 Rb1 P2 19.63(7) . . ?
O1W Rb1 P2 119.79(7) . . ?
Rb1 Rb1 P2 132.09(3) 2 . ?
S2 Rb1 P2 75.35(4) . . ?
S4 Rb1 P2 148.19(5) 2 . ?
S4 Rb1 P2 68.17(2) . . ?
O3W Rb1 P2 78.95(18) . 8_655 ?
O8 Rb1 P2 57.99(7) 8_655 8_655 ?
O8 Rb1 P2 138.63(8) . 8_655 ?
O4 Rb1 P2 19.63(7) 8_655 8_655 ?
O4 Rb1 P2 80.73(8) . 8_655 ?
O1W Rb1 P2 119.79(7) . 8_655 ?
Rb1 Rb1 P2 132.09(3) 2 8_655 ?
S2 Rb1 P2 75.35(4) . 8_655 ?
S4 Rb1 P2 68.17(2) 2 8_655 ?
S4 Rb1 P2 148.19(5) . 8_655 ?
P2 Rb1 P2 93.14(5) . 8_655 ?
O10 Rb2 O10 148.13(15) . 8_655 ?
O10 Rb2 O4W 59.62(19) . . ?
O10 Rb2 O4W 115.7(2) 8_655 . ?
O10 Rb2 O4W 115.7(2) . 8_655 ?
O10 Rb2 O4W 59.61(19) 8_655 8_655 ?
O4W Rb2 O4W 58.5(4) . 8_655 ?
O10 Rb2 O1 137.13(11) . 8_654 ?
O10 Rb2 O1 73.02(10) 8_655 8_654 ?
O4W Rb2 O1 97.78(19) . 8_654 ?
O4W Rb2 O1 67.34(18) 8_655 8_654 ?
O10 Rb2 O1 73.02(10) . 1_554 ?
O10 Rb2 O1 137.13(11) 8_655 1_554 ?
O4W Rb2 O1 67.34(18) . 1_554 ?
O4W Rb2 O1 97.77(19) 8_655 1_554 ?
O1 Rb2 O1 64.41(13) 8_654 1_554 ?
O10 Rb2 O3W 90.11(10) . . ?
O10 Rb2 O3W 90.11(10) 8_655 . ?
O4W Rb2 O3W 149.71(18) . . ?
O4W Rb2 O3W 149.71(18) 8_655 . ?
O1 Rb2 O3W 105.18(14) 8_654 . ?
O1 Rb2 O3W 105.18(14) 1_554 . ?
O10 Rb2 O4 46.46(9) . . ?
O10 Rb2 O4 102.90(10) 8_655 . ?
O4W Rb2 O4 81.99(18) . . ?
O4W Rb2 O4 108.90(18) 8_655 . ?
O1 Rb2 O4 175.39(9) 8_654 . ?
O1 Rb2 O4 119.42(8) 1_554 . ?
O3W Rb2 O4 76.67(14) . . ?
O10 Rb2 O4 102.90(10) . 8_655 ?
O10 Rb2 O4 46.46(9) 8_655 8_655 ?
O4W Rb2 O4 108.90(18) . 8_655 ?
O4W Rb2 O4 81.99(18) 8_655 8_655 ?
O1 Rb2 O4 119.42(8) 8_654 8_655 ?
O1 Rb2 O4 175.39(9) 1_554 8_655 ?
O3W Rb2 O4 76.67(14) . 8_655 ?
O4 Rb2 O4 56.62(11) . 8_655 ?
O10 Rb2 S2 104.05(8) . 1_554 ?
O10 Rb2 S2 104.05(8) 8_655 1_554 ?
O4W Rb2 S2 121.28(17) . 1_554 ?
O4W Rb2 S2 121.27(17) 8_655 1_554 ?
O1 Rb2 S2 54.19(7) 8_654 1_554 ?
O1 Rb2 S2 54.19(7) 1_554 1_554 ?
O3W Rb2 S2 61.78(15) . 1_554 ?
O4 Rb2 S2 129.76(8) . 1_554 ?
O4 Rb2 S2 129.76(8) 8_655 1_554 ?
O10 Rb2 P2 127.64(9) . 8_655 ?
O10 Rb2 P2 22.54(8) 8_655 8_655 ?
O4W Rb2 P2 118.97(17) . 8_655 ?
O4W Rb2 P2 72.84(18) 8_655 8_655 ?
O1 Rb2 P2 94.87(7) 8_654 8_655 ?
O1 Rb2 P2 159.27(7) 1_554 8_655 ?
O3W Rb2 P2 78.88(9) . 8_655 ?
O4 Rb2 P2 81.29(7) . 8_655 ?
O4 Rb2 P2 24.75(6) 8_655 8_655 ?
S2 Rb2 P2 114.34(4) 1_554 8_655 ?
O10 Rb2 P2 22.54(8) . . ?
O10 Rb2 P2 127.64(9) 8_655 . ?
O4W Rb2 P2 72.84(18) . . ?
O4W Rb2 P2 118.97(17) 8_655 . ?
O1 Rb2 P2 159.27(7) 8_654 . ?
O1 Rb2 P2 94.87(7) 1_554 . ?
O3W Rb2 P2 78.88(9) . . ?
O4 Rb2 P2 24.75(6) . . ?
O4 Rb2 P2 81.29(7) 8_655 . ?
S2 Rb2 P2 114.34(4) 1_554 . ?
P2 Rb2 P2 105.85(5) 8_655 . ?
O5 Rb3 O5 62.00(16) 7_565 . ?
O5 Rb3 O8W 123.8(4) 7_565 . ?
O5 Rb3 O8W 64.9(3) . . ?
O5 Rb3 O8W 64.9(3) 7_565 7_565 ?
O5 Rb3 O8W 123.8(4) . 7_565 ?
O8W Rb3 O8W 144.1(7) . 7_565 ?
O5 Rb3 S4 56.52(10) 7_565 . ?
O5 Rb3 S4 56.52(10) . . ?
O8W Rb3 S4 106.1(3) . . ?
O8W Rb3 S4 106.1(3) 7_565 . ?
O5 Rb3 S3 148.92(8) 7_565 1_554 ?
O5 Rb3 S3 148.92(8) . 1_554 ?
O8W Rb3 S3 86.3(3) . 1_554 ?
O8W Rb3 S3 86.3(3) 7_565 1_554 ?
S4 Rb3 S3 127.63(18) . 1_554 ?
O5 Rb3 K2 107.6(2) 7_565 1_554 ?
O5 Rb3 K2 107.6(2) . 1_554 ?
O8W Rb3 K2 104.6(4) . 1_554 ?
O8W Rb3 K2 104.6(4) 7_565 1_554 ?
S4 Rb3 K2 60.71(19) . 1_554 ?
S3 Rb3 K2 66.92(19) 1_554 1_554 ?
O5 Rb3 Rb4 113.70(16) 7_565 1_554 ?
O5 Rb3 Rb4 72.56(11) . 1_554 ?
O8W Rb3 Rb4 64.2(4) . 1_554 ?
O8W Rb3 Rb4 149.5(4) 7_565 1_554 ?
S4 Rb3 Rb4 58.65(11) . 1_554 ?
S3 Rb3 Rb4 84.81(11) 1_554 1_554 ?
K2 Rb3 Rb4 45.27(12) 1_554 1_554 ?
O5 Rb3 Rb4 72.56(12) 7_565 7_564 ?
O5 Rb3 Rb4 113.70(16) . 7_564 ?
O8W Rb3 Rb4 149.5(4) . 7_564 ?
O8W Rb3 Rb4 64.2(4) 7_565 7_564 ?
S4 Rb3 Rb4 58.66(11) . 7_564 ?
S3 Rb3 Rb4 84.81(11) 1_554 7_564 ?
K2 Rb3 Rb4 45.27(12) 1_554 7_564 ?
Rb4 Rb3 Rb4 85.9(2) 1_554 7_564 ?
O5 Rb3 Mo2 22.11(8) 7_565 7_565 ?
O5 Rb3 Mo2 55.32(9) . 7_565 ?
O8W Rb3 Mo2 120.0(3) . 7_565 ?
O8W Rb3 Mo2 80.8(3) 7_565 7_565 ?
S4 Rb3 Mo2 34.42(5) . 7_565 ?
S3 Rb3 Mo2 148.97(13) 1_554 7_565 ?
K2 Rb3 Mo2 89.16(19) 1_554 7_565 ?
Rb4 Rb3 Mo2 92.13(12) 1_554 7_565 ?
Rb4 Rb3 Mo2 64.16(8) 7_564 7_565 ?
O5 Rb3 Mo2 55.32(9) 7_565 . ?
O5 Rb3 Mo2 22.11(8) . . ?
O8W Rb3 Mo2 80.8(3) . . ?
O8W Rb3 Mo2 120.0(3) 7_565 . ?
S4 Rb3 Mo2 34.42(5) . . ?
S3 Rb3 Mo2 148.97(13) 1_554 . ?
K2 Rb3 Mo2 89.16(19) 1_554 . ?
Rb4 Rb3 Mo2 64.16(8) 1_554 . ?
Rb4 Rb3 Mo2 92.13(12) 7_564 . ?
Mo2 Rb3 Mo2 40.62(4) 7_565 . ?
K2 Rb4 O3 98.6(2) . . ?
K2 Rb4 O7 121.3(2) . 1_556 ?
O3 Rb4 O7 139.94(19) . 1_556 ?
K2 Rb4 O10 157.1(4) . 1_556 ?
O3 Rb4 O10 95.75(14) . 1_556 ?
O7 Rb4 O10 48.10(11) 1_556 1_556 ?
K2 Rb4 O3W 71.2(4) . 1_556 ?
O3 Rb4 O3W 112.0(3) . 1_556 ?
O7 Rb4 O3W 86.1(2) 1_556 1_556 ?
O10 Rb4 O3W 86.8(3) 1_556 1_556 ?
K2 Rb4 S4 66.5(2) . 1_556 ?
O3 Rb4 S4 161.96(18) . 1_556 ?
O7 Rb4 S4 55.24(9) 1_556 1_556 ?
O10 Rb4 S4 101.67(11) 1_556 1_556 ?
O3W Rb4 S4 74.0(2) 1_556 1_556 ?
K2 Rb4 P2 139.0(3) . 1_556 ?
O3 Rb4 P2 120.09(14) . 1_556 ?
O7 Rb4 P2 24.33(8) 1_556 1_556 ?
O10 Rb4 P2 24.62(7) 1_556 1_556 ?
O3W Rb4 P2 81.4(2) 1_556 1_556 ?
S4 Rb4 P2 77.09(7) 1_556 1_556 ?
K2 Rb4 Rb3 63.5(3) . 1_556 ?
O3 Rb4 Rb3 108.9(2) . 1_556 ?
O7 Rb4 Rb3 88.01(18) 1_556 1_556 ?
O10 Rb4 Rb3 127.6(2) 1_556 1_556 ?
O3W Rb4 Rb3 122.1(3) 1_556 1_556 ?
S4 Rb4 Rb3 56.18(11) 1_556 1_556 ?
P2 Rb4 Rb3 110.79(17) 1_556 1_556 ?
K2 Rb4 P1 101.9(2) . . ?
O3 Rb4 P1 20.86(9) . . ?
O7 Rb4 P1 130.9(2) 1_556 . ?
O10 Rb4 P1 97.95(13) 1_556 . ?
O3W Rb4 P1 132.7(2) 1_556 . ?
S4 Rb4 P1 147.8(2) 1_556 . ?
P2 Rb4 P1 119.10(13) 1_556 . ?
Rb3 Rb4 P1 91.68(17) 1_556 . ?
K2 Rb4 S2 82.3(3) . . ?
O3 Rb4 S2 52.49(13) . . ?
O7 Rb4 S2 130.6(2) 1_556 . ?
O10 Rb4 S2 92.46(17) 1_556 . ?
O3W Rb4 S2 59.5(2) 1_556 . ?
S4 Rb4 S2 130.4(2) 1_556 . ?
P2 Rb4 S2 109.65(17) 1_556 . ?
Rb3 Rb4 S2 139.19(12) 1_556 . ?
P1 Rb4 S2 73.26(8) . . ?
K2 Rb4 Rb2 119.7(4) . 1_556 ?
O3 Rb4 Rb2 85.88(16) . 1_556 ?
O7 Rb4 Rb2 77.63(14) 1_556 1_556 ?
O10 Rb4 Rb2 43.67(12) 1_556 1_556 ?
O3W Rb4 Rb2 52.3(2) 1_556 1_556 ?
S4 Rb4 Rb2 110.01(15) 1_556 1_556 ?
P2 Rb4 Rb2 56.09(8) 1_556 1_556 ?
Rb3 Rb4 Rb2 164.65(11) 1_556 1_556 ?
P1 Rb4 Rb2 101.79(10) . 1_556 ?
S2 Rb4 Rb2 53.66(10) . 1_556 ?
K2 Rb4 Mo2 98.8(2) . 1_556 ?
O3 Rb4 Mo2 153.2(3) . 1_556 ?
O7 Rb4 Mo2 27.45(8) 1_556 1_556 ?
O10 Rb4 Mo2 75.03(10) 1_556 1_556 ?
O3W Rb4 Mo2 92.81(18) 1_556 1_556 ?
S4 Rb4 Mo2 33.72(5) 1_556 1_556 ?
P2 Rb4 Mo2 51.78(6) 1_556 1_556 ?
Rb3 Rb4 Mo2 62.12(11) 1_556 1_556 ?
P1 Rb4 Mo2 134.0(2) . 1_556 ?
S2 Rb4 Mo2 150.6(2) . 1_556 ?
Rb2 Rb4 Mo2 102.78(9) 1_556 1_556 ?
O2 K1 O4W 95.3(3) . . ?
O2 K1 O9 115.4(2) . 5_656 ?
O4W K1 O9 117.9(3) . 5_656 ?
O2 K1 O7W 115.1(4) . 1_545 ?
O4W K1 O7W 109.1(5) . 1_545 ?
O9 K1 O7W 104.4(3) 5_656 1_545 ?
O2 K1 C2 44.48(13) . . ?
O4W K1 C2 92.6(3) . . ?
O9 K1 C2 78.04(16) 5_656 . ?
O7W K1 C2 152.8(5) 1_545 . ?
O2 K1 S1 58.38(12) . . ?
O4W K1 S1 70.9(2) . . ?
O9 K1 S1 170.5(2) 5_656 . ?
O7W K1 S1 74.3(2) 1_545 . ?
C2 K1 S1 98.83(14) . . ?
O1W K2 Rb4 112.5(3) . . ?
O1W K2 Rb4 112.5(3) . 7_565 ?
Rb4 K2 Rb4 130.4(5) . 7_565 ?
O1W K2 O8 66.1(3) . 7_565 ?
Rb4 K2 O8 137.0(3) . 7_565 ?
Rb4 K2 O8 80.93(15) 7_565 7_565 ?
O1W K2 O8 66.1(3) . . ?
Rb4 K2 O8 80.93(15) . . ?
Rb4 K2 O8 137.0(3) 7_565 . ?
O8 K2 O8 58.6(2) 7_565 . ?
O1W K2 S4 137.8(5) . 1_556 ?
Rb4 K2 S4 66.5(2) . 1_556 ?
Rb4 K2 S4 66.5(2) 7_565 1_556 ?
O8 K2 S4 144.9(3) 7_565 1_556 ?
O8 K2 S4 144.9(3) . 1_556 ?
O1W K2 Rb3 164.1(4) . 1_556 ?
Rb4 K2 Rb3 71.2(3) . 1_556 ?
Rb4 K2 Rb3 71.2(3) 7_565 1_556 ?
O8 K2 Rb3 100.2(3) 7_565 1_556 ?
O8 K2 Rb3 100.2(3) . 1_556 ?
S4 K2 Rb3 58.1(2) 1_556 1_556 ?
O1W K2 K2 32.7(3) . 2 ?
Rb4 K2 K2 103.3(3) . 2 ?
Rb4 K2 K2 103.3(3) 7_565 2 ?
O8 K2 K2 94.4(3) 7_565 2 ?
O8 K2 K2 94.4(3) . 2 ?
S4 K2 K2 105.1(2) 1_556 2 ?
Rb3 K2 K2 163.14(17) 1_556 2 ?
O1W K2 Rb1 33.06(18) . 2 ?
Rb4 K2 Rb1 134.4(3) . 2 ?
Rb4 K2 Rb1 95.08(19) 7_565 2 ?
O8 K2 Rb1 33.35(15) 7_565 2 ?
O8 K2 Rb1 59.62(18) . 2 ?
S4 K2 Rb1 155.4(2) 1_556 2 ?
Rb3 K2 Rb1 133.5(3) 1_556 2 ?
K2 K2 Rb1 61.77(15) 2 2 ?
O1W K2 Rb1 33.06(18) . . ?
Rb4 K2 Rb1 95.08(19) . . ?
Rb4 K2 Rb1 134.4(3) 7_565 . ?
O8 K2 Rb1 59.62(18) 7_565 . ?
O8 K2 Rb1 33.35(15) . . ?
S4 K2 Rb1 155.4(2) 1_556 . ?
Rb3 K2 Rb1 133.5(3) 1_556 . ?
K2 K2 Rb1 61.77(15) 2 . ?
Rb1 K2 Rb1 39.36(9) 2 . ?
K2 O1W K2 114.5(6) . 2 ?
K2 O1W Rb1 116.8(2) . 2 ?
K2 O1W Rb1 116.8(2) 2 2 ?
K2 O1W Rb1 116.8(2) . . ?
K2 O1W Rb1 116.8(2) 2 . ?
Rb1 O1W Rb1 66.9(2) 2 . ?
Rb1 O3W Rb4 106.57(17) . 8_654 ?
Rb1 O3W Rb4 106.57(17) . 1_554 ?
Rb4 O3W Rb4 138.8(4) 8_654 1_554 ?
Rb1 O3W Rb2 90.6(3) . . ?
Rb4 O3W Rb2 77.9(2) 8_654 . ?
Rb4 O3W Rb2 77.9(2) 1_554 . ?
K1 O4W Rb2 129.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.342
#===END