
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 01/05/2018'


# 1. 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_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

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

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

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

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103


# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano,
#G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and refinement,
#J.Appl.Cryst. (2012) 45, 357-361

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'H10 Mo2 O17 S2'
_chemical_formula_weight                 538.1
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   triclinic
_symmetry_space_group_name_H-M           'P -1'
_symmetry_space_group_name_Hall          '-P 1'
_symmetry_Int_Tables_number              2

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,-z

_cell_length_a                           5.581(3)
_cell_length_b                           9.5720(10)
_cell_length_c                           14.425(4)
_cell_angle_alpha                        97.430(10)
_cell_angle_beta                         100.05(2)
_cell_angle_gamma                        89.960(10)
_cell_volume                             752.2(5)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            64
_cell_measurement_theta_min              6.0
_cell_measurement_theta_max              59.0
_cell_measurement_temperature            100
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.3756
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     504

_exptl_absorpt_coefficient_mu            2.027
_exptl_crystal_description               needle
_exptl_crystal_size_max                  0.05
_exptl_crystal_size_mid                  0.005
_exptl_crystal_size_min                  0.005
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           empirical
_exptl_absorpt_process_details           SADABS
_exptl_absorpt_correction_T_min          0.41
_exptl_absorpt_correction_T_max          0.75
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   "Data collected at Australian Synchrotron, beamline MX2"

_diffrn_ambient_temperature              100
_diffrn_source                           synchrotron
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   synchrotron
_diffrn_radiation_source                 synchroron
_diffrn_radiation_wavelength             0.7107
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               "Area detector"
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    8412
_diffrn_reflns_theta_min                 1.45
_diffrn_reflns_theta_max                 32.1
_diffrn_reflns_theta_full                14.1
_diffrn_measured_fraction_theta_max      0.6
_diffrn_measured_fraction_theta_full     0.79
_diffrn_reflns_av_R_equivalents          0.1218
_diffrn_reflns_av_unetI/netI             0.1977
_diffrn_reflns_limit_h_min               -7
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               13
_diffrn_reflns_limit_l_min               -19
_diffrn_reflns_limit_l_max               19
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     951
_reflns_number_gt                        492
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0931
_refine_ls_wR_factor_gt                  0.0963
_refine_ls_R_factor_all                  0.1728
_refine_ls_wR_factor_ref                 0.1104
_refine_ls_goodness_of_fit_ref           1.82
_refine_ls_goodness_of_fit_gt            2.29
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 951
_refine_ls_number_parameters             85
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            'constr'
_refine_ls_shift/su_max                  0.0703
_refine_ls_shift/su_mean                 0.0211
_refine_diff_density_max                 0.94
_refine_diff_density_min                 -1.04
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_extinction_expression         ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 H    0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mo  -1.6832  0.6857
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 S    0.1246  0.1234
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Mo01 Mo 0.3042(3) 0.52983(19) 0.32050(13) Uiso 0.0173(7) 2 1 d . . .
  Mo02 Mo 0.3040(3) 0.89967(18) 0.31801(13) Uiso 0.0173(7) 2 1 d . . .
  S001 S 0.4442(9) 0.6763(6) 0.1300(4) Uiso 0.0196(12) 2 1 d . . .
  S002 S 0.5188(8) 1.2130(5) 0.3033(4) Uiso 0.0156(12) 2 1 d . . .
  O1 O 0.352(3) 0.6549(17) 0.0308(12) Uiso 0.032(4) 2 1 d . . .
  O2 O 0.711(2) 0.6857(15) 0.1539(10) Uiso 0.019(3) 2 1 d . . .
  O3 O 0.342(2) 0.8071(14) 0.1665(10) Uiso 0.019(3) 2 1 d . . .
  O4 O 0.359(3) 0.5572(15) 0.1761(10) Uiso 0.025(3) 2 1 d . . .
  O5 O 0.536(2) 1.2369(14) 0.4064(9) Uiso 0.018(3) 2 1 d . . .
  O6 O 0.752(3) 1.2079(17) 0.2712(12) Uiso 0.034(4) 2 1 d . . .
  O7 O 0.367(2) 1.0822(13) 0.2623(9) Uiso 0.013(3) 2 1 d . . .
  O8 O 0.365(3) 1.3188(16) 0.2525(11) Uiso 0.030(4) 2 1 d . . .
  O9 O 0.191(3) 0.4760(17) 0.4139(11) Uiso 0.032(4) 2 1 d . . .
  O10 O 0.601(3) 0.5639(18) 0.3621(12) Uiso 0.035(4) 2 1 d . . .
  O11 O 0.200(3) 0.9845(18) 0.4107(12) Uiso 0.035(4) 2 1 d . . .
  O12 O 0.612(2) 0.8753(15) 0.3617(10) Uiso 0.023(3) 2 1 d . . .
  O13 O 0.177(2) 0.7178(15) 0.3208(10) Uiso 0.022(3) 2 1 d . . .
  Ow1 O -0.035(2) 0.9331(14) 0.2255(10) Uiso 0.020(3) 2 1 d . . .
  Ow2 O -0.045(2) 0.4509(14) 0.2223(10) Uiso 0.019(3) 2 1 d . . .
  Ow3 O 0.048(3) 0.2520(19) 0.5083(13) Uiso 0.043(4) 2 1 d . . .
  Ow4 O 0.167(3) 0.318(2) 0.0433(14) Uiso 0.052(5) 2 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Mo01 Mo02 . . 3.545(3) ?
  Mo01 S001 . . 3.446(6) ?
  Mo01 S002 . 1_545 3.255(5) ?
  Mo01 O4 . . 2.205(16) ?
  Mo01 O8 . 1_545 2.182(15) ?
  Mo01 O9 . . 1.720(18) ?
  Mo01 O10 . . 1.677(15) ?
  Mo01 O13 . . 1.933(14) ?
  Mo01 Ow2 . . 2.266(12) ?
  Mo02 S001 . . 3.432(6) ?
  Mo02 S002 . . 3.277(5) ?
  Mo02 O3 . . 2.296(14) ?
  Mo02 O7 . . 2.071(14) ?
  Mo02 O11 . . 1.665(17) ?
  Mo02 O12 . . 1.750(13) ?
  Mo02 O13 . . 1.887(14) ?
  Mo02 Ow1 . . 2.164(13) ?
  S001 O1 . . 1.422(16) ?
  S001 O2 . . 1.469(14) ?
  S001 O3 . . 1.449(14) ?
  S001 O4 . . 1.509(17) ?
  S002 O5 . . 1.461(14) ?
  S002 O6 . . 1.453(17) ?
  S002 O7 . . 1.507(13) ?
  S002 O8 . . 1.507(16) ?

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_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  Mo02 Mo01 S001 . . . 58.78(10) ?
  Mo02 Mo01 S002 . . 1_545 156.95(11) ?
  Mo02 Mo01 O4 . . . 75.5(4) ?
  Mo02 Mo01 O8 . . 1_545 149.6(5) ?
  Mo02 Mo01 O9 . . . 114.2(5) ?
  Mo02 Mo01 O10 . . . 81.6(6) ?
  Mo02 Mo01 O13 . . . 21.6(4) ?
  Mo02 Mo01 Ow2 . . . 104.4(4) ?
  S001 Mo01 S002 . . 1_545 105.83(14) ?
  S001 Mo01 O4 . . . 17.9(4) ?
  S001 Mo01 O8 . . 1_545 90.9(5) ?
  S001 Mo01 O9 . . . 169.8(5) ?
  S001 Mo01 O10 . . . 81.8(6) ?
  S001 Mo01 O13 . . . 70.2(5) ?
  S001 Mo01 Ow2 . . . 85.9(4) ?
  S002 Mo01 O4 1_545 . . 92.2(4) ?
  S002 Mo01 O8 1_545 . 1_545 22.9(4) ?
  S002 Mo01 O9 1_545 . . 83.1(5) ?
  S002 Mo01 O10 1_545 . . 79.1(6) ?
  S002 Mo01 O13 1_545 . . 175.7(5) ?
  S002 Mo01 Ow2 1_545 . . 90.4(4) ?
  O4 Mo01 O8 . . 1_545 74.5(6) ?
  O4 Mo01 O9 . . . 162.6(6) ?
  O4 Mo01 O10 . . . 90.3(7) ?
  O4 Mo01 O13 . . . 83.6(6) ?
  O4 Mo01 Ow2 . . . 74.1(5) ?
  O8 Mo01 O9 1_545 . . 96.1(7) ?
  O8 Mo01 O10 1_545 . . 93.8(7) ?
  O8 Mo01 O13 1_545 . . 153.3(6) ?
  O8 Mo01 Ow2 1_545 . . 71.8(5) ?
  O9 Mo01 O10 . . . 105.0(8) ?
  O9 Mo01 O13 . . . 100.8(7) ?
  O9 Mo01 Ow2 . . . 89.2(6) ?
  O10 Mo01 O13 . . . 101.5(7) ?
  O10 Mo01 Ow2 . . . 161.0(7) ?
  O13 Mo01 Ow2 . . . 87.8(5) ?
  Mo01 Mo02 S001 . . . 59.17(11) ?
  Mo01 Mo02 S002 . . . 157.68(11) ?
  Mo01 Mo02 O3 . . . 75.3(4) ?
  Mo01 Mo02 O7 . . . 153.9(4) ?
  Mo01 Mo02 O11 . . . 112.0(6) ?
  Mo01 Mo02 O12 . . . 79.6(5) ?
  Mo01 Mo02 O13 . . . 22.2(4) ?
  Mo01 Mo02 Ow1 . . . 103.4(4) ?
  S001 Mo02 S002 . . . 107.12(14) ?
  S001 Mo02 O3 . . . 18.5(4) ?
  S001 Mo02 O7 . . . 95.0(4) ?
  S001 Mo02 O11 . . . 169.4(6) ?
  S001 Mo02 O12 . . . 80.9(5) ?
  S001 Mo02 O13 . . . 70.9(5) ?
  S001 Mo02 Ow1 . . . 86.2(4) ?
  S002 Mo02 O3 . . . 94.9(4) ?
  S002 Mo02 O7 . . . 20.0(3) ?
  S002 Mo02 O11 . . . 83.1(6) ?
  S002 Mo02 O12 . . . 80.9(5) ?
  S002 Mo02 O13 . . . 177.5(4) ?
  S002 Mo02 Ow1 . . . 92.3(4) ?
  O3 Mo02 O7 . . . 79.7(5) ?
  O3 Mo02 O11 . . . 162.9(6) ?
  O3 Mo02 O12 . . . 92.4(6) ?
  O3 Mo02 O13 . . . 82.8(6) ?
  O3 Mo02 Ow1 . . . 72.5(5) ?
  O7 Mo02 O11 . . . 94.0(7) ?
  O7 Mo02 O12 . . . 94.3(6) ?
  O7 Mo02 O13 . . . 157.7(5) ?
  O7 Mo02 Ow1 . . . 75.6(5) ?
  O11 Mo02 O12 . . . 104.0(7) ?
  O11 Mo02 O13 . . . 98.9(7) ?
  O11 Mo02 Ow1 . . . 90.6(6) ?
  O12 Mo02 O13 . . . 100.1(6) ?
  O12 Mo02 Ow1 . . . 162.9(7) ?
  O13 Mo02 Ow1 . . . 86.1(5) ?
  Mo01 S001 Mo02 . . . 62.05(11) ?
  Mo01 S001 O1 . . . 133.6(7) ?
  Mo01 S001 O2 . . . 101.1(7) ?
  Mo01 S001 O3 . . . 88.5(6) ?
  Mo01 S001 O4 . . . 26.7(5) ?
  Mo02 S001 O1 . . . 134.2(7) ?
  Mo02 S001 O2 . . . 99.4(6) ?
  Mo02 S001 O3 . . . 30.1(6) ?
  Mo02 S001 O4 . . . 87.0(6) ?
  O1 S001 O2 . . . 113.9(9) ?
  O1 S001 O3 . . . 106.0(9) ?
  O1 S001 O4 . . . 109.8(9) ?
  O2 S001 O3 . . . 109.6(8) ?
  O2 S001 O4 . . . 108.0(9) ?
  O3 S001 O4 . . . 109.5(9) ?
  Mo01 S002 Mo02 1_565 . . 134.66(17) ?
  Mo01 S002 O5 1_565 . . 82.0(6) ?
  Mo01 S002 O6 1_565 . . 112.2(7) ?
  Mo01 S002 O7 1_565 . . 124.0(5) ?
  Mo01 S002 O8 1_565 . . 34.3(6) ?
  Mo02 S002 O5 . . . 85.3(6) ?
  Mo02 S002 O6 . . . 112.7(7) ?
  Mo02 S002 O7 . . . 28.0(5) ?
  Mo02 S002 O8 . . . 121.7(6) ?
  O5 S002 O6 . . . 114.4(8) ?
  O5 S002 O7 . . . 110.3(8) ?
  O5 S002 O8 . . . 113.6(8) ?
  O6 S002 O7 . . . 110.9(8) ?
  O6 S002 O8 . . . 107.9(10) ?
  O7 S002 O8 . . . 98.7(8) ?
  Mo02 O3 S001 . . . 131.4(9) ?
  Mo01 O4 S001 . . . 135.4(8) ?
  Mo02 O7 S002 . . . 132.1(8) ?
  Mo01 O8 S002 1_565 . . 122.8(8) ?
  Mo01 O13 Mo02 . . . 136.2(7) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


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

# 11. STRUCTURE-FACTOR LIST



