#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:30:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179331 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322835.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_4322835
loop_
_publ_author_name
'Rita Hernandez-Molina'
'Andrew J. Edwards'
'William Clegg'
'A. Geoffrey Sykes'
_publ_section_title
;
 Preparation, Structure, and Properties of the Arsenic-Containing
 Corner-Shared Double Cube [Mo6AsS8(H2O)18]8+: Metal-Metal Bonding and a
 Classification of Different Cluster Types
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2989
_journal_page_last               2994
_journal_paper_doi               10.1021/ic971570b
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C56 H148 As Mo6 O70 S16'
_chemical_formula_weight         3105.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.932(2)
_cell_angle_beta                 104.776(2)
_cell_angle_gamma                118.038(2)
_cell_formula_units_Z            1
_cell_length_a                   13.5636(8)
_cell_length_b                   14.0548(8)
_cell_length_c                   18.4060(10)
_cell_measurement_reflns_used    14159
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.22
_cell_volume                     2933.8(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21927
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1585
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00039(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         13411
_refine_ls_number_restraints     659
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0583P)²+12.7073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                10560
_reflns_number_total             13411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971570b.cif
_cod_data_source_block           ags21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+12.7073P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+12.7073P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.5000 0.5000 0.5000 0.01612(19) Uani 1 d S . .
Mo1 Mo 0.77485(5) 0.73325(4) 0.52361(3) 0.01658(13) Uani 1 d . . .
Mo2 Mo 0.77091(4) 0.65148(4) 0.65377(3) 0.01309(12) Uani 1 d . . .
Mo3 Mo 0.79272(4) 0.54758(4) 0.53731(3) 0.01258(12) Uani 1 d . . .
S1 S 0.93184(13) 0.72583(12) 0.60738(8) 0.0167(3) Uani 1 d . . .
S2 S 0.62641(13) 0.68449(12) 0.58019(8) 0.0173(3) Uani 1 d . . .
S3 S 0.64333(12) 0.46663(12) 0.59351(8) 0.0141(3) Uani 1 d . . .
S4 S 0.65410(13) 0.56221(12) 0.43980(8) 0.0162(3) Uani 1 d . . .
O1 O 0.6760(4) 0.7927(4) 0.4454(3) 0.0314(11) Uani 1 d . . .
O2 O 0.8629(4) 0.9068(4) 0.5755(3) 0.0310(11) Uani 1 d . . .
O3 O 0.8840(4) 0.7996(4) 0.4518(3) 0.0335(12) Uani 1 d . . .
O4 O 0.6736(4) 0.6133(4) 0.7366(2) 0.0205(9) Uani 1 d . . .
O5 O 0.8790(4) 0.6172(4) 0.7443(2) 0.0222(10) Uani 1 d . . .
O6 O 0.8618(4) 0.8108(3) 0.7276(2) 0.0214(9) Uani 1 d . . .
O7 O 0.7204(4) 0.3794(4) 0.4792(2) 0.0237(10) Uani 1 d . . .
O8 O 0.9044(4) 0.5719(4) 0.4652(2) 0.0232(10) Uani 1 d . . .
O9 O 0.9077(4) 0.4954(3) 0.6035(2) 0.0198(9) Uani 1 d . . .
S5 S 0.69489(19) 0.37856(17) 0.81589(12) 0.0381(5) Uani 1 d . . .
O10 O 0.7951(5) 0.4245(5) 0.7861(3) 0.0460(15) Uani 1 d . . .
O11 O 0.6224(5) 0.4295(5) 0.7941(3) 0.0432(14) Uani 1 d . . .
O12 O 0.6271(6) 0.2604(5) 0.7954(3) 0.0551(17) Uani 1 d . . .
C1 C 0.7558(7) 0.4156(6) 0.9163(4) 0.0324(15) Uani 1 d U . .
C2 C 0.7055(14) 0.4452(13) 0.9601(9) 0.033(3) Uani 0.504(10) d PU A 1
H2 H 0.6386 0.4517 0.9364 0.039 Uiso 0.504(10) calc PR A 1
C3 C 0.7504(14) 0.4666(13) 1.0409(9) 0.032(3) Uani 0.504(10) d PU A 1
H3 H 0.7088 0.4798 1.0708 0.038 Uiso 0.504(10) calc PR A 1
C4 C 0.8504(6) 0.4687(6) 1.0755(5) 0.0345(15) Uani 1 d U . .
C5 C 0.9073(12) 0.4413(12) 1.0327(9) 0.034(3) Uani 0.504(10) d PU A 1
H5 H 0.9751 0.4367 1.0576 0.040 Uiso 0.504(10) calc PR A 1
C6 C 0.8651(14) 0.4208(12) 0.9537(10) 0.037(3) Uani 0.504(10) d PU A 1
H6 H 0.9085 0.4100 0.9242 0.044 Uiso 0.504(10) calc PR A 1
C7 C 0.8990(8) 0.4961(8) 1.1618(5) 0.052(2) Uani 1 d U . .
H7A H 0.8934 0.5590 1.1813 0.078 Uiso 1 calc R . .
H7B H 0.9816 0.5146 1.1778 0.078 Uiso 1 calc R . .
H7C H 0.8534 0.4325 1.1824 0.078 Uiso 1 calc R . .
C2X C 0.7696(14) 0.5101(13) 0.9528(10) 0.036(3) Uani 0.496(10) d PU A 2
H2X H 0.7490 0.5568 0.9251 0.043 Uiso 0.496(10) calc PR A 2
C3X C 0.8158(14) 0.5354(14) 1.0332(9) 0.035(3) Uani 0.496(10) d PU A 2
H3X H 0.8242 0.5995 1.0602 0.042 Uiso 0.496(10) calc PR A 2
C5X C 0.8311(13) 0.3747(12) 1.0347(9) 0.035(3) Uani 0.496(10) d PU A 2
H5X H 0.8515 0.3273 1.0615 0.042 Uiso 0.496(10) calc PR A 2
C6X C 0.7820(12) 0.3448(13) 0.9543(9) 0.031(3) Uani 0.496(10) d PU A 2
H6X H 0.7675 0.2778 0.9272 0.037 Uiso 0.496(10) calc PR A 2
S6 S 0.57782(14) 0.38507(15) 0.22279(10) 0.0267(4) Uani 1 d . . .
O13 O 0.6280(5) 0.5036(4) 0.2436(3) 0.0406(13) Uani 1 d . . .
O14 O 0.6623(4) 0.3492(5) 0.2409(3) 0.0439(14) Uani 1 d . . .
O15 O 0.4812(4) 0.3258(4) 0.2543(3) 0.0323(11) Uani 1 d . . .
C8 C 0.5129(5) 0.3491(6) 0.1224(4) 0.0250(14) Uani 1 d U . .
C9 C 0.5032(15) 0.2567(14) 0.0836(8) 0.031(3) Uani 0.507(17) d PU B 1
H9 H 0.5300 0.2128 0.1102 0.037 Uiso 0.507(17) calc PR B 1
C10 C 0.4523(16) 0.2301(16) 0.0039(9) 0.040(4) Uani 0.507(17) d PU B 1
H10 H 0.4444 0.1666 -0.0239 0.048 Uiso 0.507(17) calc PR B 1
C11 C 0.4121(7) 0.2950(7) -0.0370(4) 0.0373(17) Uani 1 d U . .
C12 C 0.4217(16) 0.3813(17) 0.0078(10) 0.036(4) Uani 0.507(17) d PU B 1
H12 H 0.3924 0.4241 -0.0178 0.043 Uiso 0.507(17) calc PR B 1
C13 C 0.4697(15) 0.4127(15) 0.0866(9) 0.026(3) Uani 0.507(17) d PU B 1
H13 H 0.4729 0.4734 0.1144 0.031 Uiso 0.507(17) calc PR B 1
C14 C 0.3597(8) 0.2669(9) -0.1231(4) 0.059(3) Uani 1 d U . .
H14A H 0.3270 0.1880 -0.1412 0.088 Uiso 1 calc R . .
H14B H 0.4211 0.3091 -0.1459 0.088 Uiso 1 calc R . .
H14C H 0.2970 0.2852 -0.1382 0.088 Uiso 1 calc R . .
C9X C 0.5600(14) 0.3125(13) 0.0741(9) 0.028(3) Uani 0.493(17) d PU B 2
H9X H 0.6275 0.3058 0.0957 0.033 Uiso 0.493(17) calc PR B 2
C10X C 0.5080(16) 0.2867(14) -0.0040(9) 0.032(3) Uani 0.493(17) d PU B 2
H10X H 0.5403 0.2623 -0.0357 0.038 Uiso 0.493(17) calc PR B 2
C12X C 0.3688(16) 0.3361(16) 0.0065(10) 0.031(4) Uani 0.493(17) d PU B 2
H12X H 0.3036 0.3452 -0.0170 0.038 Uiso 0.493(17) calc PR B 2
C13X C 0.4211(15) 0.3657(13) 0.0872(9) 0.021(3) Uani 0.493(17) d PU B 2
H13X H 0.3926 0.3973 0.1175 0.025 Uiso 0.493(17) calc PR B 2
S7 S 0.82559(14) 0.12547(14) 1.18776(9) 0.0239(4) Uani 1 d . . .
O16 O 0.8896(4) 0.2454(4) 1.2059(3) 0.0297(11) Uani 1 d . . .
O17 O 0.9044(4) 0.0808(4) 1.2034(3) 0.0328(12) Uani 1 d . . .
O18 O 0.7348(4) 0.0796(5) 1.2251(3) 0.0374(13) Uani 1 d . . .
C15 C 0.7541(5) 0.0878(5) 1.0876(4) 0.0225(13) Uani 1 d DU . .
C16 C 0.7411(13) -0.0006(13) 1.0470(7) 0.025(3) Uani 0.501(11) d PU C 1
H16 H 0.7694 -0.0449 1.0715 0.030 Uiso 0.501(11) calc PR C 1
C17 C 0.6853(13) -0.0274(13) 0.9682(8) 0.027(3) Uani 0.501(11) d PU C 1
H17 H 0.6758 -0.0908 0.9392 0.032 Uiso 0.501(11) calc PR C 1
C18 C 0.6431(6) 0.0355(6) 0.9304(4) 0.0271(14) Uani 1 d DU . .
C19 C 0.6605(12) 0.1277(12) 0.9716(8) 0.027(3) Uani 0.501(11) d PU C 1
H19 H 0.6338 0.1725 0.9464 0.032 Uiso 0.501(11) calc PR C 1
C20 C 0.7177(11) 0.1580(12) 1.0516(8) 0.027(3) Uani 0.501(11) d PU C 1
H20 H 0.7315 0.2235 1.0805 0.032 Uiso 0.501(11) calc PR C 1
C21 C 0.5822(7) 0.0070(7) 0.8449(4) 0.0400(18) Uani 1 d U . .
H21A H 0.6407 0.0432 0.8187 0.060 Uiso 1 calc R . .
H21B H 0.5248 0.0322 0.8333 0.060 Uiso 1 calc R . .
H21C H 0.5417 -0.0729 0.8271 0.060 Uiso 1 calc R . .
C16X C 0.8012(12) 0.0558(10) 1.0380(8) 0.027(3) Uani 0.499(11) d PDU C 2
H16X H 0.8707 0.0516 1.0575 0.032 Uiso 0.499(11) calc PR C 2
C17X C 0.7436(13) 0.0304(12) 0.9602(8) 0.029(3) Uani 0.499(11) d PDU C 2
H17X H 0.7747 0.0086 0.9261 0.035 Uiso 0.499(11) calc PR C 2
C19X C 0.5932(12) 0.0622(12) 0.9825(8) 0.027(3) Uani 0.499(11) d PDU C 2
H19X H 0.5218 0.0633 0.9635 0.032 Uiso 0.499(11) calc PR C 2
C20X C 0.6497(11) 0.0865(12) 1.0604(7) 0.026(3) Uani 0.499(11) d PDU C 2
H20X H 0.6159 0.1023 1.0953 0.031 Uiso 0.499(11) calc PR C 2
S8 S 0.91368(17) 0.12201(15) 0.73530(10) 0.0306(4) Uani 1 d . . .
O19 O 0.9634(6) 0.0607(4) 0.7086(3) 0.0455(15) Uani 1 d . . .
O20 O 0.9522(4) 0.2270(4) 0.7112(3) 0.0342(12) Uani 1 d . . .
O21 O 0.7861(5) 0.0593(5) 0.7146(3) 0.0506(16) Uani 1 d . . .
C22 C 0.9682(6) 0.1509(5) 0.8367(4) 0.0247(13) Uani 1 d DU . .
C23 C 0.9658(18) 0.2379(14) 0.8774(7) 0.030(4) Uani 0.51(2) d PDU D 1
H23 H 0.9343 0.2785 0.8505 0.036 Uiso 0.51(2) calc PR D 1
C24 C 1.0093(17) 0.2626(14) 0.9555(7) 0.033(4) Uani 0.51(2) d PDU D 1
H24 H 1.0122 0.3232 0.9832 0.040 Uiso 0.51(2) calc PR D 1
C25 C 1.0508(7) 0.1971(7) 0.9958(4) 0.0361(17) Uani 1 d DU . .
C26 C 1.064(3) 0.125(2) 0.9543(9) 0.036(6) Uani 0.51(2) d PDU D 1
H26 H 1.1034 0.0898 0.9806 0.043 Uiso 0.51(2) calc PR D 1
C27 C 1.024(2) 0.1004(19) 0.8760(9) 0.035(6) Uani 0.51(2) d PDU D 1
H27 H 1.0339 0.0482 0.8488 0.042 Uiso 0.51(2) calc PR D 1
C28 C 1.0970(9) 0.2222(10) 1.0832(5) 0.065(3) Uani 1 d U . .
H28A H 1.1781 0.2364 1.1002 0.097 Uiso 1 calc R . .
H28B H 1.0474 0.1591 1.1026 0.097 Uiso 1 calc R . .
H28C H 1.0952 0.2872 1.1031 0.097 Uiso 1 calc R . .
C23X C 0.9113(14) 0.1839(17) 0.8781(7) 0.028(4) Uani 0.49(2) d PDU D 2
H23X H 0.8466 0.1924 0.8522 0.034 Uiso 0.49(2) calc PR D 2
C24X C 0.9513(13) 0.2032(16) 0.9561(7) 0.030(4) Uani 0.49(2) d PDU D 2
H24X H 0.9109 0.2213 0.9845 0.035 Uiso 0.49(2) calc PR D 2
C26X C 1.090(3) 0.148(2) 0.9542(9) 0.031(5) Uani 0.49(2) d PDU D 2
H26X H 1.1451 0.1277 0.9802 0.037 Uiso 0.49(2) calc PR D 2
C27X C 1.052(2) 0.128(2) 0.8757(9) 0.029(5) Uani 0.49(2) d PDU D 2
H27X H 1.0846 0.0974 0.8480 0.035 Uiso 0.49(2) calc PR D 2
O1W O 0.636(2) 0.9948(17) 0.5757(11) 0.138(8) Uani 0.509(14) d PU E 1
O1WX O 0.5839(14) 0.8811(11) 0.5146(8) 0.061(4) Uani 0.491(14) d PU E 2
O2W O 0.4754(9) 0.8043(8) 0.4658(7) 0.065(4) Uani 0.631(13) d PU F 1
O2WX O 0.3860(18) 0.8474(17) 0.4175(12) 0.094(8) Uani 0.369(13) d PU F 2
O3W O 0.4195(9) 0.8878(8) 0.3300(6) 0.055(3) Uani 0.631(14) d PU G 1
O3WX O 0.5339(18) 0.8886(15) 0.3204(11) 0.075(7) Uani 0.369(14) d PU G 2
O4W O 0.639(2) 0.735(3) 0.3076(12) 0.045(5) Uani 0.48(5) d PU H 1
O4WX O 0.595(2) 0.685(2) 0.2993(9) 0.038(5) Uani 0.52(5) d PU H 2
O5W O 0.2642(9) 0.8980(8) 0.5108(10) 0.189(7) Uani 1 d . . .
O6W O 0.8554(6) 0.6357(8) 0.3338(4) 0.116(4) Uani 1 d . . .
O7W O 0.1566(15) 0.1742(17) 0.6809(10) 0.022(6) Uani 0.225(13) d PU I 1
O7WX O 0.1852(13) 0.0536(9) 0.6752(5) 0.154(8) Uani 0.775(13) d P I 2
O8W O 0.3799(7) 0.9107(7) 0.6686(4) 0.079(2) Uani 1 d . . .
O9W O 0.4621(5) 0.7785(5) 0.6285(3) 0.0543(16) Uani 1 d . . .
O10W O 0.1079(5) 0.9539(5) 0.5190(3) 0.0553(17) Uani 1 d . . .
O11W O 0.8631(4) 0.3059(4) 0.4617(3) 0.0340(12) Uani 1 d . . .
O12W O 0.1836(5) 0.6785(4) 0.3373(3) 0.0396(13) Uani 1 d . . .
O13W O 0.7375(4) 0.8724(4) 0.7857(3) 0.0327(12) Uani 1 d . . .
O14W O 0.1340(4) 0.6444(4) 0.6784(3) 0.0268(10) Uani 1 d . . .
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'
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'
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
_geom_angle_publ_flag
S4 As1 S4 180.0 2_666 . ?
S4 As1 S2 97.16(5) 2_666 . ?
S4 As1 S2 82.84(5) . . ?
S4 As1 S2 82.84(5) 2_666 2_666 ?
S4 As1 S2 97.16(5) . 2_666 ?
S2 As1 S2 180.0 . 2_666 ?
S4 As1 S3 98.90(5) 2_666 . ?
S4 As1 S3 81.10(5) . . ?
S2 As1 S3 80.65(5) . . ?
S2 As1 S3 99.35(5) 2_666 . ?
S4 As1 S3 81.10(5) 2_666 2_666 ?
S4 As1 S3 98.90(5) . 2_666 ?
S2 As1 S3 99.35(5) . 2_666 ?
S2 As1 S3 80.65(5) 2_666 2_666 ?
S3 As1 S3 180.0 . 2_666 ?
O3 Mo1 O2 81.16(18) . . ?
O3 Mo1 O1 78.7(2) . . ?
O2 Mo1 O1 77.41(18) . . ?
O3 Mo1 S2 162.89(15) . . ?
O2 Mo1 S2 93.51(14) . . ?
O1 Mo1 S2 84.26(14) . . ?
O3 Mo1 S4 93.36(13) . . ?
O2 Mo1 S4 163.88(13) . . ?
O1 Mo1 S4 86.68(13) . . ?
S2 Mo1 S4 87.35(5) . . ?
O3 Mo1 S1 87.59(15) . . ?
O2 Mo1 S1 87.72(13) . . ?
O1 Mo1 S1 161.08(14) . . ?
S2 Mo1 S1 108.54(6) . . ?
S4 Mo1 S1 107.29(5) . . ?
O3 Mo1 Mo2 142.14(15) . . ?
O2 Mo1 Mo2 98.10(13) . . ?
O1 Mo1 Mo2 138.45(14) . . ?
S2 Mo1 Mo2 54.52(4) . . ?
S4 Mo1 Mo2 95.49(4) . . ?
S1 Mo1 Mo2 54.64(4) . . ?
O3 Mo1 Mo3 98.74(14) . . ?
O2 Mo1 Mo3 141.61(13) . . ?
O1 Mo1 Mo3 140.60(13) . . ?
S2 Mo1 Mo3 95.50(4) . . ?
S4 Mo1 Mo3 54.03(4) . . ?
S1 Mo1 Mo3 54.07(4) . . ?
Mo2 Mo1 Mo3 58.959(18) . . ?
O6 Mo2 O5 83.29(16) . . ?
O6 Mo2 O4 80.39(16) . . ?
O5 Mo2 O4 77.66(16) . . ?
O6 Mo2 S2 92.24(12) . . ?
O5 Mo2 S2 164.18(12) . . ?
O4 Mo2 S2 86.64(12) . . ?
O6 Mo2 S3 165.78(12) . . ?
O5 Mo2 S3 94.45(12) . . ?
O4 Mo2 S3 85.41(12) . . ?
S2 Mo2 S3 86.16(5) . . ?
O6 Mo2 S1 84.27(12) . . ?
O5 Mo2 S1 86.27(12) . . ?
O4 Mo2 S1 158.90(12) . . ?
S2 Mo2 S1 108.45(6) . . ?
S3 Mo2 S1 109.65(5) . . ?
O6 Mo2 Mo3 139.10(12) . . ?
O5 Mo2 Mo3 96.09(11) . . ?
O4 Mo2 Mo3 139.66(12) . . ?
S2 Mo2 Mo3 97.17(4) . . ?
S3 Mo2 Mo3 55.04(4) . . ?
S1 Mo2 Mo3 54.98(4) . . ?
O6 Mo2 Mo1 94.05(12) . . ?
O5 Mo2 Mo1 140.75(12) . . ?
O4 Mo2 Mo1 140.69(11) . . ?
S2 Mo2 Mo1 54.51(4) . . ?
S3 Mo2 Mo1 96.48(4) . . ?
S1 Mo2 Mo1 54.56(4) . . ?
Mo3 Mo2 Mo1 61.236(19) . . ?
O9 Mo3 O7 76.02(16) . . ?
O9 Mo3 O8 80.81(16) . . ?
O7 Mo3 O8 78.99(17) . . ?
O9 Mo3 S4 163.90(11) . . ?
O7 Mo3 S4 88.68(12) . . ?
O8 Mo3 S4 91.54(12) . . ?
O9 Mo3 S1 86.79(12) . . ?
O7 Mo3 S1 159.65(12) . . ?
O8 Mo3 S1 87.70(12) . . ?
S4 Mo3 S1 107.16(5) . . ?
O9 Mo3 S3 96.83(12) . . ?
O7 Mo3 S3 83.65(12) . . ?
O8 Mo3 S3 162.55(12) . . ?
S4 Mo3 S3 86.21(5) . . ?
S1 Mo3 S3 109.51(5) . . ?
O9 Mo3 Mo2 98.58(11) . . ?
O7 Mo3 Mo2 137.66(12) . . ?
O8 Mo3 Mo2 142.51(12) . . ?
S4 Mo3 Mo2 96.09(4) . . ?
S1 Mo3 Mo2 54.97(4) . . ?
S3 Mo3 Mo2 54.91(4) . . ?
O9 Mo3 Mo1 140.74(11) . . ?
O7 Mo3 Mo1 142.55(12) . . ?
O8 Mo3 Mo1 97.29(12) . . ?
S4 Mo3 Mo1 53.99(4) . . ?
S1 Mo3 Mo1 53.98(4) . . ?
S3 Mo3 Mo1 95.36(4) . . ?
Mo2 Mo3 Mo1 59.805(18) . . ?
Mo1 S1 Mo2 70.80(4) . . ?
Mo1 S1 Mo3 71.95(4) . . ?
Mo2 S1 Mo3 70.04(4) . . ?
Mo1 S2 Mo2 70.97(5) . . ?
Mo1 S2 As1 94.71(5) . . ?
Mo2 S2 As1 96.70(5) . . ?
Mo2 S3 Mo3 70.05(4) . . ?
Mo2 S3 As1 95.42(5) . . ?
Mo3 S3 As1 95.22(5) . . ?
Mo1 S4 Mo3 71.98(4) . . ?
Mo1 S4 As1 94.92(5) . . ?
Mo3 S4 As1 96.79(5) . . ?
O12 S5 O11 112.5(4) . . ?
O12 S5 O10 112.5(4) . . ?
O11 S5 O10 111.3(3) . . ?
O12 S5 C1 107.7(4) . . ?
O11 S5 C1 106.4(3) . . ?
O10 S5 C1 106.0(4) . . ?
C2X C1 C6X 123.3(11) . . ?
C2 C1 C6 117.7(11) . . ?
C2 C1 S5 121.7(8) . . ?
C2X C1 S5 118.8(9) . . ?
C6X C1 S5 117.9(8) . . ?
C6 C1 S5 120.4(8) . . ?
C1 C2 C3 121.0(12) . . ?
C4 C3 C2 120.7(13) . . ?
C3 C4 C5 120.2(11) . . ?
C5X C4 C3X 116.6(11) . . ?
C3 C4 C7 119.6(9) . . ?
C5X C4 C7 121.3(9) . . ?
C5 C4 C7 120.1(9) . . ?
C3X C4 C7 122.0(9) . . ?
C6 C5 C4 119.7(12) . . ?
C5 C6 C1 119.9(12) . . ?
C1 C2X C3X 117.0(14) . . ?
C2X C3X C4 122.4(14) . . ?
C4 C5X C6X 122.7(13) . . ?
C1 C6X C5X 117.8(13) . . ?
O14 S6 O13 114.3(3) . . ?
O14 S6 O15 111.7(3) . . ?
O13 S6 O15 111.1(3) . . ?
O14 S6 C8 106.9(3) . . ?
O13 S6 C8 106.4(3) . . ?
O15 S6 C8 105.8(3) . . ?
C9 C8 C13 123.4(11) . . ?
C13X C8 C9X 117.2(10) . . ?
C13X C8 S6 120.9(7) . . ?
C9 C8 S6 118.4(8) . . ?
C13 C8 S6 118.1(8) . . ?
C9X C8 S6 121.6(8) . . ?
C8 C9 C10 117.5(14) . . ?
C9 C10 C11 122.1(13) . . ?
C10X C11 C12X 120.2(11) . . ?
C12 C11 C10 114.9(11) . . ?
C10X C11 C14 119.4(9) . . ?
C12X C11 C14 120.2(10) . . ?
C12 C11 C14 123.4(11) . . ?
C10 C11 C14 121.6(9) . . ?
C11 C12 C13 126.7(16) . . ?
C12 C13 C8 115.3(14) . . ?
C10X C9X C8 119.9(13) . . ?
C11 C10X C9X 121.8(13) . . ?
C11 C12X C13X 119.8(14) . . ?
C8 C13X C12X 120.7(13) . . ?
O17 S7 O16 112.0(3) . . ?
O17 S7 O18 112.7(3) . . ?
O16 S7 O18 111.6(3) . . ?
O17 S7 C15 106.6(3) . . ?
O16 S7 C15 105.9(3) . . ?
O18 S7 C15 107.7(3) . . ?
C20X C15 C16X 121.3(9) . . ?
C16 C15 C20 121.3(9) . . ?
C16 C15 S7 120.4(7) . . ?
C20X C15 S7 118.1(7) . . ?
C16X C15 S7 120.5(7) . . ?
C20 C15 S7 118.2(7) . . ?
C15 C16 C17 118.9(12) . . ?
C18 C17 C16 122.2(12) . . ?
C19 C18 C17 118.6(9) . . ?
C17X C18 C19X 118.4(9) . . ?
C19 C18 C21 118.8(8) . . ?
C17X C18 C21 120.9(8) . . ?
C17 C18 C21 122.6(8) . . ?
C19X C18 C21 120.6(8) . . ?
C18 C19 C20 120.8(12) . . ?
C19 C20 C15 118.1(12) . . ?
C17X C16X C15 118.1(12) . . ?
C18 C17X C16X 122.3(12) . . ?
C20X C19X C18 119.5(11) . . ?
C15 C20X C19X 120.2(12) . . ?
O20 S8 O19 112.3(3) . . ?
O20 S8 O21 111.0(3) . . ?
O19 S8 O21 113.2(4) . . ?
O20 S8 C22 107.0(3) . . ?
O19 S8 C22 106.6(3) . . ?
O21 S8 C22 106.4(3) . . ?
C27X C22 C23X 119.0(10) . . ?
C27 C22 C23 119.4(9) . . ?
C27 C22 S8 121.9(8) . . ?
C27X C22 S8 121.9(8) . . ?
C23X C22 S8 118.5(7) . . ?
C23 C22 S8 118.4(7) . . ?
C24 C23 C22 119.2(11) . . ?
C23 C24 C25 120.1(11) . . ?
C26X C25 C24X 117.0(10) . . ?
C26 C25 C24 117.6(10) . . ?
C26 C25 C28 121.1(10) . . ?
C26X C25 C28 120.5(10) . . ?
C24X C25 C28 121.4(8) . . ?
C24 C25 C28 120.6(8) . . ?
C25 C26 C27 122.6(15) . . ?
C22 C27 C26 119.9(14) . . ?
C24X C23X C22 118.3(11) . . ?
C23X C24X C25 121.8(11) . . ?
C25 C26X C27X 121.4(14) . . ?
C22 C27X C26X 120.5(13) . . ?
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
As1 S4 2.4337(15) 2_666 ?
As1 S4 2.4338(15) . ?
As1 S2 2.4454(14) . ?
As1 S2 2.4454(14) 2_666 ?
As1 S3 2.4890(14) . ?
As1 S3 2.4890(14) 2_666 ?
Mo1 O3 2.154(5) . ?
Mo1 O2 2.175(5) . ?
Mo1 O1 2.181(5) . ?
Mo1 S2 2.3353(16) . ?
Mo1 S4 2.3391(15) . ?
Mo1 S1 2.3393(16) . ?
Mo1 Mo2 2.7114(7) . ?
Mo1 Mo3 2.7500(7) . ?
Mo2 O6 2.149(4) . ?
Mo2 O5 2.158(4) . ?
Mo2 O4 2.190(4) . ?
Mo2 S2 2.3357(15) . ?
Mo2 S3 2.3397(15) . ?
Mo2 S1 2.3416(15) . ?
Mo2 Mo3 2.6878(7) . ?
Mo3 O9 2.157(4) . ?
Mo3 O7 2.172(4) . ?
Mo3 O8 2.181(4) . ?
Mo3 S4 2.3405(15) . ?
Mo3 S1 2.3418(15) . ?
Mo3 S3 2.3435(15) . ?
S5 O12 1.439(6) . ?
S5 O11 1.459(6) . ?
S5 O10 1.469(5) . ?
S5 C1 1.757(8) . ?
C1 C2 1.342(16) . ?
C1 C2X 1.364(17) . ?
C1 C6X 1.372(16) . ?
C1 C6 1.433(17) . ?
C2 C3 1.41(2) . ?
C3 C4 1.330(16) . ?
C4 C5X 1.360(17) . ?
C4 C5 1.387(16) . ?
C4 C3X 1.417(18) . ?
C4 C7 1.507(11) . ?
C5 C6 1.38(2) . ?
C2X C3X 1.40(2) . ?
C5X C6X 1.41(2) . ?
S6 O14 1.430(5) . ?
S6 O13 1.456(6) . ?
S6 O15 1.470(5) . ?
S6 C8 1.762(7) . ?
C8 C13X 1.380(17) . ?
C8 C9 1.382(15) . ?
C8 C13 1.390(17) . ?
C8 C9X 1.419(14) . ?
C9 C10 1.40(2) . ?
C10 C11 1.42(2) . ?
C11 C10X 1.350(18) . ?
C11 C12X 1.354(19) . ?
C11 C12 1.37(2) . ?
C11 C14 1.507(10) . ?
C12 C13 1.38(2) . ?
C9X C10X 1.37(2) . ?
C12X C13X 1.42(2) . ?
S7 O17 1.454(5) . ?
S7 O16 1.458(5) . ?
S7 O18 1.462(5) . ?
S7 C15 1.769(6) . ?
C15 C16 1.329(14) . ?
C15 C20X 1.366(14) . ?
C15 C16X 1.403(14) . ?
C15 C20 1.418(15) . ?
C16 C17 1.392(18) . ?
C17 C18 1.388(16) . ?
C18 C19 1.353(16) . ?
C18 C17X 1.371(16) . ?
C18 C19X 1.432(15) . ?
C18 C21 1.511(10) . ?
C19 C20 1.413(19) . ?
C16X C17X 1.38(2) . ?
C19X C20X 1.381(18) . ?
S8 O20 1.452(5) . ?
S8 O19 1.453(6) . ?
S8 O21 1.453(6) . ?
S8 C22 1.770(6) . ?
C22 C27 1.367(15) . ?
C22 C27X 1.370(15) . ?
C22 C23X 1.411(13) . ?
C22 C23 1.418(13) . ?
C23 C24 1.363(15) . ?
C24 C25 1.434(14) . ?
C25 C26 1.343(15) . ?
C25 C26X 1.356(14) . ?
C25 C24X 1.404(14) . ?
C25 C28 1.526(10) . ?
C26 C27 1.367(15) . ?
C23X C24X 1.361(15) . ?
C26X C27X 1.370(15) . ?
