# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H10 Cl6 Mo2 O5 S'
_chemical_formula_weight         622.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7761(10)
_cell_length_b                   8.8272(10)
_cell_length_c                   12.3449(14)
_cell_angle_alpha                80.2600(10)
_cell_angle_beta                 71.8230(10)
_cell_angle_gamma                86.0130(10)
_cell_volume                     895.38(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4182
_cell_measurement_theta_min      2.3415
_cell_measurement_theta_max      28.569

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1011 (selected reflections only, before parameter refinement)
 R(int) =  0.0389 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10006
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3872
_reflns_number_gt                3312
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The following restraints
 were applied (given as SHELXL lines): 
 delu .01 o5 c8
 simu .005 o5 c8
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0457P)²+1.4223P] where P=(Fo²+2Fc²)/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         3872
_refine_ls_number_parameters     199
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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
C1 C 0.2583(5) 0.7327(4) 0.3509(3) 0.0203(8) Uani 1 1 d . . .
C2 C 0.1031(5) 0.6741(5) 0.3960(4) 0.0257(9) Uani 1 1 d . . .
H2 H 0.0660 0.6076 0.3570 0.031 Uiso 1 1 calc R . .
C3 C 0.0057(5) 0.7151(5) 0.4981(4) 0.0249(9) Uani 1 1 d . . .
H3 H -0.1006 0.6777 0.5290 0.030 Uiso 1 1 calc R . .
C4 C 0.0598(5) 0.8104(4) 0.5570(3) 0.0207(8) Uani 1 1 d . . .
C5 C 0.2140(5) 0.8676(5) 0.5094(3) 0.0225(8) Uani 1 1 d . . .
H5 H 0.2509 0.9344 0.5483 0.027 Uiso 1 1 calc R . .
C6 C 0.3156(5) 0.8292(5) 0.4059(3) 0.0217(8) Uani 1 1 d . . .
H6 H 0.4212 0.8681 0.3741 0.026 Uiso 1 1 calc R . .
C7 C -0.0488(5) 0.8508(5) 0.6696(3) 0.0253(9) Uani 1 1 d . . .
H7A H -0.1520 0.8003 0.6891 0.038 Uiso 1 1 calc R . .
H7B H -0.0661 0.9624 0.6625 0.038 Uiso 1 1 calc R . .
H7C H 0.0009 0.8159 0.7306 0.038 Uiso 1 1 calc R . .
C8 C 0.2539(5) 0.8645(6) 0.1032(4) 0.0336(11) Uani 1 1 d U . .
H8A H 0.1957 0.8743 0.0462 0.050 Uiso 1 1 calc R . .
H8B H 0.3544 0.9208 0.0695 0.050 Uiso 1 1 calc R . .
H8C H 0.1878 0.9072 0.1715 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.88872(14) 0.80245(13) -0.00452(9) 0.0314(2) Uani 1 1 d . . .
Cl2 Cl 0.81032(13) 0.84077(12) 0.26125(9) 0.0275(2) Uani 1 1 d . . .
Cl3 Cl 0.64285(11) 0.51083(11) 0.35991(8) 0.0213(2) Uani 1 1 d . . .
Cl4 Cl 0.70701(12) 0.48802(12) 0.05157(8) 0.0230(2) Uani 1 1 d . . .
Cl5 Cl 0.47103(13) 0.19579(13) 0.15063(9) 0.0307(2) Uani 1 1 d . . .
Cl6 Cl 0.42628(12) 0.21625(12) 0.41576(9) 0.0266(2) Uani 1 1 d . . .
Mo1 Mo 0.79283(4) 0.63729(4) 0.16807(3) 0.01871(10) Uani 1 1 d . . .
Mo2 Mo 0.59610(4) 0.33542(4) 0.24113(3) 0.01900(10) Uani 1 1 d . . .
O1 O 0.9584(3) 0.5369(3) 0.1707(3) 0.0266(6) Uani 1 1 d . . .
O2 O 0.7618(3) 0.2337(3) 0.2344(3) 0.0288(7) Uani 1 1 d . . .
O3 O 0.5314(3) 0.7478(3) 0.1862(2) 0.0221(6) Uani 1 1 d . . .
O4 O 0.3850(3) 0.5077(3) 0.2376(2) 0.0239(6) Uani 1 1 d . . .
O5 O 0.2863(4) 0.7164(4) 0.1337(3) 0.0331(7) Uani 1 1 d U . .
S1 S 0.37840(11) 0.67399(12) 0.22389(8) 0.0206(2) Uani 1 1 d . . .


_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
C1 C6 1.381(6) . ?
C1 C2 1.400(6) . ?
C1 S1 1.734(4) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 C7 1.504(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O5 1.334(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl1 Mo1 2.3182(11) . ?
Cl2 Mo1 2.3282(11) . ?
Cl3 Mo2 2.4387(10) . ?
Cl3 Mo1 2.4397(10) . ?
Cl4 Mo1 2.4138(10) . ?
Cl4 Mo2 2.4357(10) . ?
Cl5 Mo2 2.3219(11) . ?
Cl6 Mo2 2.3284(10) . ?
Mo1 O1 1.655(3) . ?
Mo1 O3 2.389(3) . ?
Mo1 Mo2 3.1224(5) . ?
Mo2 O2 1.642(3) . ?
Mo2 O4 2.320(3) . ?
O3 S1 1.440(3) . ?
O4 S1 1.448(3) . ?
O5 S1 1.553(3) . ?

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
C6 C1 C2 122.1(4) . . ?
C6 C1 S1 121.2(3) . . ?
C2 C1 S1 116.7(3) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 C7 121.2(4) . . ?
C3 C4 C7 120.0(4) . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.0(4) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Mo2 Cl3 Mo1 79.59(3) . . ?
Mo1 Cl4 Mo2 80.16(3) . . ?
O1 Mo1 Cl1 100.12(10) . . ?
O1 Mo1 Cl2 101.97(11) . . ?
Cl1 Mo1 Cl2 87.30(4) . . ?
O1 Mo1 O3 170.64(12) . . ?
Cl1 Mo1 O3 88.68(7) . . ?
Cl2 Mo1 O3 81.46(7) . . ?
O1 Mo1 Cl4 97.36(11) . . ?
Cl1 Mo1 Cl4 83.85(4) . . ?
Cl2 Mo1 Cl4 159.89(4) . . ?
O3 Mo1 Cl4 80.32(7) . . ?
O1 Mo1 Cl3 92.53(10) . . ?
Cl1 Mo1 Cl3 166.37(4) . . ?
Cl2 Mo1 Cl3 85.11(4) . . ?
O3 Mo1 Cl3 79.01(7) . . ?
Cl4 Mo1 Cl3 99.65(3) . . ?
O1 Mo1 Mo2 90.42(10) . . ?
Cl1 Mo1 Mo2 133.94(3) . . ?
Cl2 Mo1 Mo2 134.31(3) . . ?
O3 Mo1 Mo2 81.11(7) . . ?
Cl4 Mo1 Mo2 50.23(2) . . ?
Cl3 Mo1 Mo2 50.19(2) . . ?
O2 Mo2 O4 172.05(12) . . ?
O2 Mo2 Cl5 101.25(11) . . ?
O4 Mo2 Cl5 83.25(7) . . ?
O2 Mo2 Cl6 100.73(11) . . ?
O4 Mo2 Cl6 85.95(8) . . ?
Cl5 Mo2 Cl6 87.21(4) . . ?
O2 Mo2 Cl4 93.93(11) . . ?
O4 Mo2 Cl4 79.77(8) . . ?
Cl5 Mo2 Cl4 86.00(4) . . ?
Cl6 Mo2 Cl4 164.80(4) . . ?
O2 Mo2 Cl3 95.37(11) . . ?
O4 Mo2 Cl3 80.98(7) . . ?
Cl5 Mo2 Cl3 162.27(4) . . ?
Cl6 Mo2 Cl3 83.65(4) . . ?
Cl4 Mo2 Cl3 99.07(3) . . ?
O2 Mo2 Mo1 89.99(10) . . ?
O4 Mo2 Mo1 82.24(7) . . ?
Cl5 Mo2 Mo1 135.06(3) . . ?
Cl6 Mo2 Mo1 133.56(3) . . ?
Cl4 Mo2 Mo1 49.61(2) . . ?
Cl3 Mo2 Mo1 50.22(2) . . ?
S1 O3 Mo1 129.48(16) . . ?
S1 O4 Mo2 130.82(16) . . ?
C8 O5 S1 118.3(3) . . ?
O3 S1 O4 115.42(17) . . ?
O3 S1 O5 111.67(17) . . ?
O4 S1 O5 102.24(18) . . ?
O3 S1 C1 110.27(18) . . ?
O4 S1 C1 109.76(18) . . ?
O5 S1 C1 106.93(18) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(6) . . . . ?
S1 C1 C2 C3 178.5(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C4 C7 -178.9(4) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C7 C4 C5 C6 179.2(4) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
S1 C1 C6 C5 -178.1(3) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
Mo2 Cl4 Mo1 O1 84.39(10) . . . . ?
Mo2 Cl4 Mo1 Cl1 -176.15(4) . . . . ?
Mo2 Cl4 Mo1 Cl2 -111.73(10) . . . . ?
Mo2 Cl4 Mo1 O3 -86.44(7) . . . . ?
Mo2 Cl4 Mo1 Cl3 -9.45(4) . . . . ?
Mo2 Cl3 Mo1 O1 -88.44(11) . . . . ?
Mo2 Cl3 Mo1 Cl1 113.36(16) . . . . ?
Mo2 Cl3 Mo1 Cl2 169.75(4) . . . . ?
Mo2 Cl3 Mo1 O3 87.52(7) . . . . ?
Mo2 Cl3 Mo1 Cl4 9.46(4) . . . . ?
Mo1 Cl4 Mo2 O2 -86.64(11) . . . . ?
Mo1 Cl4 Mo2 O4 88.48(7) . . . . ?
Mo1 Cl4 Mo2 Cl5 172.33(4) . . . . ?
Mo1 Cl4 Mo2 Cl6 108.66(14) . . . . ?
Mo1 Cl4 Mo2 Cl3 9.44(3) . . . . ?
Mo1 Cl3 Mo2 O2 85.50(11) . . . . ?
Mo1 Cl3 Mo2 O4 -87.38(7) . . . . ?
Mo1 Cl3 Mo2 Cl5 -114.85(12) . . . . ?
Mo1 Cl3 Mo2 Cl6 -174.26(4) . . . . ?
Mo1 Cl3 Mo2 Cl4 -9.36(3) . . . . ?
O1 Mo1 Mo2 O2 -4.06(14) . . . . ?
Cl1 Mo1 Mo2 O2 100.48(12) . . . . ?
Cl2 Mo1 Mo2 O2 -111.35(12) . . . . ?
O3 Mo1 Mo2 O2 179.93(13) . . . . ?
Cl4 Mo1 Mo2 O2 95.17(11) . . . . ?
Cl3 Mo1 Mo2 O2 -97.00(11) . . . . ?
O1 Mo1 Mo2 O4 177.63(12) . . . . ?
Cl1 Mo1 Mo2 O4 -77.82(8) . . . . ?
Cl2 Mo1 Mo2 O4 70.35(8) . . . . ?
O3 Mo1 Mo2 O4 1.63(9) . . . . ?
Cl4 Mo1 Mo2 O4 -83.14(8) . . . . ?
Cl3 Mo1 Mo2 O4 84.70(8) . . . . ?
O1 Mo1 Mo2 Cl5 -110.09(11) . . . . ?
Cl1 Mo1 Mo2 Cl5 -5.55(6) . . . . ?
Cl2 Mo1 Mo2 Cl5 142.62(6) . . . . ?
O3 Mo1 Mo2 Cl5 73.90(8) . . . . ?
Cl4 Mo1 Mo2 Cl5 -10.86(5) . . . . ?
Cl3 Mo1 Mo2 Cl5 156.97(5) . . . . ?
O1 Mo1 Mo2 Cl6 100.82(11) . . . . ?
Cl1 Mo1 Mo2 Cl6 -154.64(6) . . . . ?
Cl2 Mo1 Mo2 Cl6 -6.47(6) . . . . ?
O3 Mo1 Mo2 Cl6 -75.19(8) . . . . ?
Cl4 Mo1 Mo2 Cl6 -159.95(5) . . . . ?
Cl3 Mo1 Mo2 Cl6 7.88(5) . . . . ?
O1 Mo1 Mo2 Cl4 -99.23(11) . . . . ?
Cl1 Mo1 Mo2 Cl4 5.31(5) . . . . ?
Cl2 Mo1 Mo2 Cl4 153.48(5) . . . . ?
O3 Mo1 Mo2 Cl4 84.76(7) . . . . ?
Cl3 Mo1 Mo2 Cl4 167.83(5) . . . . ?
O1 Mo1 Mo2 Cl3 92.94(11) . . . . ?
Cl1 Mo1 Mo2 Cl3 -162.52(5) . . . . ?
Cl2 Mo1 Mo2 Cl3 -14.35(5) . . . . ?
O3 Mo1 Mo2 Cl3 -83.07(7) . . . . ?
Cl4 Mo1 Mo2 Cl3 -167.83(5) . . . . ?
O1 Mo1 O3 S1 -21.7(9) . . . . ?
Cl1 Mo1 O3 S1 138.5(2) . . . . ?
Cl2 Mo1 O3 S1 -134.0(2) . . . . ?
Cl4 Mo1 O3 S1 54.6(2) . . . . ?
Cl3 Mo1 O3 S1 -47.35(19) . . . . ?
Mo2 Mo1 O3 S1 3.62(19) . . . . ?
O2 Mo2 O4 S1 -20.6(11) . . . . ?
Cl5 Mo2 O4 S1 -145.6(2) . . . . ?
Cl6 Mo2 O4 S1 126.7(2) . . . . ?
Cl4 Mo2 O4 S1 -58.5(2) . . . . ?
Cl3 Mo2 O4 S1 42.5(2) . . . . ?
Mo1 Mo2 O4 S1 -8.3(2) . . . . ?
Mo1 O3 S1 O4 -9.6(3) . . . . ?
Mo1 O3 S1 O5 -125.8(2) . . . . ?
Mo1 O3 S1 C1 115.5(2) . . . . ?
Mo2 O4 S1 O3 12.5(3) . . . . ?
Mo2 O4 S1 O5 133.9(2) . . . . ?
Mo2 O4 S1 C1 -112.8(2) . . . . ?
C8 O5 S1 O3 -58.2(3) . . . . ?
C8 O5 S1 O4 177.9(3) . . . . ?
C8 O5 S1 C1 62.6(3) . . . . ?
C6 C1 S1 O3 -3.9(4) . . . . ?
C2 C1 S1 O3 177.9(3) . . . . ?
C6 C1 S1 O4 124.4(3) . . . . ?
C2 C1 S1 O4 -53.9(4) . . . . ?
C6 C1 S1 O5 -125.5(3) . . . . ?
C2 C1 S1 O5 56.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.134
_database_code_depnum_ccdc_archive 'CCDC 967662'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 Cl10 Mo4 O16 S4'
_chemical_formula_weight         1501.03

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'
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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.758(6)
_cell_length_b                   20.295(11)
_cell_length_c                   22.316(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.161(6)
_cell_angle_gamma                90.00
_cell_volume                     4872(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.2045
_cell_measurement_theta_max      27.252

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2936
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_T_max  0.8414
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1563 (selected reflections only, before parameter refinement)
 R(int) =  0.0991 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28830
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         23.53
_reflns_number_total             7069
_reflns_number_gt                4179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The following restraints
 were applied (given as SHELXL lines):  
 twin 1 0 0 0 -1 0 0 0 -1
 BASF   0.400(5)
 simu .01 $c
 simu .01 $o
 simu .01 $cl
 simu .01 $s
 dfix 1.51 .01 c14 c17 c24 c27 c34 c37 c44 c47
 isor .01 $cl $o $c $s 
 eqiv $1 3-x, -0.5+y, 0.5-z
 dfix -2.11 .01 h13 h47c_$1
 simu .01 s2 > o23
 same c51 cl10 cl9
 dfix 1.75 .01 c51 cl9 c51 cl10
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/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         7069
_refine_ls_number_parameters     521
_refine_ls_number_restraints     547
_refine_ls_R_factor_all          0.2603
_refine_ls_R_factor_gt           0.1850
_refine_ls_wR_factor_ref         0.5021
_refine_ls_wR_factor_gt          0.4442
_refine_ls_goodness_of_fit_ref   1.776
_refine_ls_restrained_S_all      1.754
_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 0.7370(3) 0.7157(2) 0.37174(17) 0.0655(13) Uani 1 1 d . . .
Mo2 Mo 1.0589(4) 0.6132(2) 0.20148(17) 0.0743(14) Uani 1 1 d . . .
Mo3 Mo 0.9148(4) 0.8712(2) 0.19641(16) 0.0668(13) Uani 1 1 d . . .
Mo4 Mo 1.2188(3) 0.7793(2) 0.38087(15) 0.0607(12) Uani 1 1 d . . .
Cl1 Cl 0.5931(18) 0.7939(9) 0.3464(9) 0.120(6) Uani 1 1 d U . .
Cl2 Cl 0.775(2) 0.7424(9) 0.4656(9) 0.128(6) Uani 1 1 d U . .
Cl3 Cl 0.9051(13) 0.5413(6) 0.1822(5) 0.076(3) Uani 1 1 d U . .
Cl4 Cl 1.0850(19) 0.6383(8) 0.1019(7) 0.118(6) Uani 1 1 d U . .
Cl5 Cl 0.9285(15) 0.8308(7) 0.0986(6) 0.086(4) Uani 1 1 d U . .
Cl6 Cl 1.0695(12) 0.9433(6) 0.1820(5) 0.072(3) Uani 1 1 d U . .
Cl7 Cl 1.1276(13) 0.7639(7) 0.4741(5) 0.078(4) Uani 1 1 d U . .
Cl8 Cl 1.3529(11) 0.6971(6) 0.3927(6) 0.072(3) Uani 1 1 d U . .
O1 O 0.623(3) 0.6449(16) 0.3743(17) 0.087(11) Uani 1 1 d U . .
O2 O 1.200(3) 0.5527(13) 0.2111(12) 0.058(7) Uani 1 1 d U . .
O3 O 0.796(3) 0.9267(14) 0.1878(14) 0.074(9) Uani 1 1 d U . .
O4 O 1.325(3) 0.8422(11) 0.3956(10) 0.047(6) Uani 1 1 d U . .
S1 S 1.0191(9) 0.6431(6) 0.3504(4) 0.049(3) Uani 1 1 d U . .
O11 O 0.886(2) 0.6534(12) 0.3707(12) 0.047(6) Uani 1 1 d U . .
O12 O 1.026(3) 0.6072(13) 0.2932(12) 0.057(7) Uani 1 1 d U . .
O13 O 1.071(3) 0.7043(11) 0.3461(10) 0.043(6) Uani 1 1 d U . .
C11 C 1.084(3) 0.5947(13) 0.4065(10) 0.061(6) Uani 1 1 d GU . .
C12 C 1.180(3) 0.5523(14) 0.3911(9) 0.065(6) Uani 1 1 d GU . .
H12 H 1.2045 0.5480 0.3504 0.078 Uiso 1 1 calc R . .
C13 C 1.241(2) 0.5161(12) 0.4352(12) 0.070(6) Uani 1 1 d GU . .
H13 H 1.3068 0.4871 0.4246 0.084 Uiso 1 1 calc RD . .
C14 C 1.206(3) 0.5223(14) 0.4948(11) 0.071(6) Uani 1 1 d GDU . .
C15 C 1.109(3) 0.5647(14) 0.5102(8) 0.067(6) Uani 1 1 d GU . .
H15 H 1.0852 0.5689 0.5510 0.080 Uiso 1 1 calc R . .
C16 C 1.049(2) 0.6009(12) 0.4661(12) 0.062(6) Uani 1 1 d GU . .
H16 H 0.9829 0.6298 0.4767 0.074 Uiso 1 1 calc R . .
C17 C 1.264(5) 0.480(2) 0.5430(18) 0.091(10) Uani 1 1 d DU . .
H17A H 1.3281 0.4519 0.5253 0.137 Uiso 1 1 calc R . .
H17B H 1.1996 0.4520 0.5612 0.137 Uiso 1 1 calc R . .
H17C H 1.3010 0.5081 0.5739 0.137 Uiso 1 1 calc R . .
S2 S 0.7893(12) 0.7194(6) 0.2227(5) 0.062(3) Uani 1 1 d U . .
O21 O 0.912(3) 0.6904(13) 0.2033(13) 0.063(5) Uani 1 1 d U . .
O22 O 0.750(3) 0.6990(14) 0.2799(13) 0.071(5) Uani 1 1 d U . .
O23 O 0.795(3) 0.7848(12) 0.2171(11) 0.049(5) Uani 1 1 d U . .
C21 C 0.687(2) 0.6906(13) 0.1702(11) 0.065(6) Uani 1 1 d GU . .
C22 C 0.710(2) 0.6937(13) 0.1090(12) 0.070(6) Uani 1 1 d GU . .
H22 H 0.7900 0.7067 0.0952 0.084 Uiso 1 1 calc R . .
C23 C 0.617(3) 0.6778(14) 0.0682(9) 0.075(6) Uani 1 1 d GU . .
H23 H 0.6334 0.6799 0.0264 0.090 Uiso 1 1 calc R . .
C24 C 0.501(2) 0.6588(14) 0.0884(12) 0.074(6) Uani 1 1 d GDU . .
C25 C 0.477(2) 0.6557(14) 0.1496(13) 0.069(6) Uani 1 1 d GU . .
H25 H 0.3972 0.6428 0.1634 0.083 Uiso 1 1 calc R . .
C26 C 0.570(3) 0.6717(14) 0.1904(9) 0.061(6) Uani 1 1 d GU . .
H26 H 0.5538 0.6696 0.2322 0.073 Uiso 1 1 calc R . .
C27 C 0.403(4) 0.641(2) 0.043(2) 0.094(11) Uani 1 1 d DU . .
H27A H 0.4355 0.6475 0.0023 0.140 Uiso 1 1 calc R . .
H27B H 0.3290 0.6683 0.0486 0.140 Uiso 1 1 calc R . .
H27C H 0.3797 0.5942 0.0477 0.140 Uiso 1 1 calc R . .
S3 S 0.9400(9) 0.8543(5) 0.3467(4) 0.047(2) Uani 1 1 d U . .
O31 O 0.883(2) 0.7881(11) 0.3418(10) 0.041(6) Uani 1 1 d U . .
O32 O 1.075(2) 0.8450(11) 0.3603(10) 0.038(5) Uani 1 1 d U . .
O33 O 0.926(3) 0.8868(12) 0.2879(10) 0.050(6) Uani 1 1 d U . .
C31 C 0.874(3) 0.9012(13) 0.3996(9) 0.059(6) Uani 1 1 d GU . .
C32 C 0.930(2) 0.9027(12) 0.4559(11) 0.058(6) Uani 1 1 d GU . .
H32 H 1.0074 0.8811 0.4622 0.070 Uiso 1 1 calc R . .
C33 C 0.873(2) 0.9356(13) 0.5029(9) 0.062(6) Uani 1 1 d GU . .
H33 H 0.9108 0.9366 0.5413 0.074 Uiso 1 1 calc R . .
C34 C 0.760(2) 0.9672(13) 0.4936(10) 0.066(6) Uani 1 1 d GDU . .
C35 C 0.704(2) 0.9658(13) 0.4373(12) 0.067(6) Uani 1 1 d GU . .
H35 H 0.6267 0.9874 0.4309 0.081 Uiso 1 1 calc R . .
C36 C 0.761(3) 0.9328(13) 0.3903(9) 0.063(6) Uani 1 1 d GU . .
H36 H 0.7233 0.9318 0.3519 0.076 Uiso 1 1 calc R . .
C37 C 0.688(4) 0.999(2) 0.5437(15) 0.069(9) Uani 1 1 d DU . .
H37A H 0.6116 1.0192 0.5274 0.103 Uiso 1 1 calc R . .
H37B H 0.7388 1.0335 0.5625 0.103 Uiso 1 1 calc R . .
H37C H 0.6654 0.9660 0.5736 0.103 Uiso 1 1 calc R . .
S4 S 1.1833(10) 0.7656(6) 0.2309(4) 0.054(3) Uani 1 1 d U . .
O41 O 1.072(3) 0.8023(15) 0.2248(14) 0.072(9) Uani 1 1 d U . .
O42 O 1.176(2) 0.6940(11) 0.2230(9) 0.033(5) Uani 1 1 d U . .
O43 O 1.243(3) 0.7808(14) 0.2894(13) 0.068(8) Uani 1 1 d U . .
C41 C 1.286(2) 0.7920(13) 0.1779(10) 0.058(6) Uani 1 1 d GU . .
C42 C 1.252(2) 0.7915(12) 0.1178(11) 0.062(6) Uani 1 1 d GU . .
H42 H 1.1729 0.7745 0.1063 0.075 Uiso 1 1 calc R . .
C43 C 1.333(3) 0.8158(14) 0.0746(9) 0.070(6) Uani 1 1 d GU . .
H43 H 1.3089 0.8154 0.0336 0.084 Uiso 1 1 calc R . .
C44 C 1.448(3) 0.8406(14) 0.0915(11) 0.070(6) Uani 1 1 d GDU . .
C45 C 1.482(2) 0.8411(13) 0.1515(13) 0.063(6) Uani 1 1 d GU . .
H45 H 1.5612 0.8581 0.1631 0.076 Uiso 1 1 calc R . .
C46 C 1.402(2) 0.8169(13) 0.1947(9) 0.058(6) Uani 1 1 d GU . .
H46 H 1.4252 0.8172 0.2358 0.070 Uiso 1 1 calc R . .
C47 C 1.540(4) 0.866(2) 0.046(2) 0.094(11) Uani 1 1 d DU . .
H47A H 1.5042 0.8628 0.0058 0.140 Uiso 1 1 calc R . .
H47B H 1.6160 0.8387 0.0479 0.140 Uiso 1 1 calc R . .
H47C H 1.5612 0.9116 0.0551 0.140 Uiso 1 1 calc R . .
C51 C 0.618(3) 0.503(3) 0.2617(18) 0.12(2) Uani 1 1 d DU . .
H51A H 0.6672 0.5416 0.2491 0.144 Uiso 1 1 calc R . .
H51B H 0.6720 0.4751 0.2873 0.144 Uiso 1 1 calc R . .
Cl9 Cl 0.492(3) 0.5302(12) 0.3046(12) 0.178(9) Uani 1 1 d DU . .
Cl10 Cl 0.577(2) 0.4578(10) 0.1979(10) 0.158(8) Uani 1 1 d DU . .


_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 1.89(4) . ?
Mo1 O11 2.04(2) . ?
Mo1 O22 2.08(3) . ?
Mo1 Cl2 2.20(2) . ?
Mo1 O31 2.26(3) . ?
Mo1 Cl1 2.286(18) . ?
Mo2 O2 1.96(3) . ?
Mo2 O12 2.08(3) . ?
Mo2 O42 2.12(2) . ?
Mo2 O21 2.22(3) . ?
Mo2 Cl3 2.248(13) . ?
Mo2 Cl4 2.298(17) . ?
Mo3 O3 1.72(3) . ?
Mo3 O33 2.07(2) . ?
Mo3 O23 2.22(3) . ?
Mo3 Cl6 2.241(13) . ?
Mo3 O41 2.28(3) . ?
Mo3 Cl5 2.337(13) . ?
Mo4 O4 1.75(3) . ?
Mo4 O43 2.06(3) . ?
Mo4 O32 2.09(2) . ?
Mo4 Cl8 2.221(13) . ?
Mo4 Cl7 2.324(13) . ?
Mo4 O13 2.33(3) . ?
S1 O13 1.37(3) . ?
S1 O12 1.47(3) . ?
S1 O11 1.51(3) . ?
S1 C11 1.74(2) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C17 1.513(10) . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S2 O23 1.33(3) . ?
S2 O22 1.41(3) . ?
S2 O21 1.51(3) . ?
S2 C21 1.71(2) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 C27 1.510(10) . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S3 O33 1.48(2) . ?
S3 O31 1.48(3) . ?
S3 O32 1.50(3) . ?
S3 C31 1.675(19) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 C37 1.510(10) . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
S4 O41 1.42(3) . ?
S4 O42 1.46(2) . ?
S4 O43 1.49(3) . ?
S4 C41 1.71(2) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 C47 1.511(10) . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 Cl10 1.748(9) . ?
C51 Cl9 1.751(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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 O11 92.1(12) . . ?
O1 Mo1 O22 87.2(14) . . ?
O11 Mo1 O22 80.4(12) . . ?
O1 Mo1 Cl2 106.1(12) . . ?
O11 Mo1 Cl2 91.0(10) . . ?
O22 Mo1 Cl2 164.5(11) . . ?
O1 Mo1 O31 163.2(13) . . ?
O11 Mo1 O31 81.4(9) . . ?
O22 Mo1 O31 76.5(11) . . ?
Cl2 Mo1 O31 89.6(8) . . ?
O1 Mo1 Cl1 95.6(12) . . ?
O11 Mo1 Cl1 163.3(9) . . ?
O22 Mo1 Cl1 85.2(10) . . ?
Cl2 Mo1 Cl1 100.9(8) . . ?
O31 Mo1 Cl1 87.0(7) . . ?
O2 Mo2 O12 89.4(11) . . ?
O2 Mo2 O42 90.0(10) . . ?
O12 Mo2 O42 85.7(9) . . ?
O2 Mo2 O21 170.6(11) . . ?
O12 Mo2 O21 84.3(11) . . ?
O42 Mo2 O21 82.7(9) . . ?
O2 Mo2 Cl3 100.6(9) . . ?
O12 Mo2 Cl3 91.4(8) . . ?
O42 Mo2 Cl3 169.0(7) . . ?
O21 Mo2 Cl3 86.5(8) . . ?
O2 Mo2 Cl4 98.5(9) . . ?
O12 Mo2 Cl4 170.1(9) . . ?
O42 Mo2 Cl4 88.5(7) . . ?
O21 Mo2 Cl4 87.1(9) . . ?
Cl3 Mo2 Cl4 92.9(6) . . ?
O3 Mo3 O33 92.9(13) . . ?
O3 Mo3 O23 96.2(13) . . ?
O33 Mo3 O23 87.0(9) . . ?
O3 Mo3 Cl6 96.2(11) . . ?
O33 Mo3 Cl6 90.0(8) . . ?
O23 Mo3 Cl6 167.3(8) . . ?
O3 Mo3 O41 170.2(14) . . ?
O33 Mo3 O41 77.3(11) . . ?
O23 Mo3 O41 83.6(11) . . ?
Cl6 Mo3 O41 83.7(9) . . ?
O3 Mo3 Cl5 100.0(11) . . ?
O33 Mo3 Cl5 166.4(8) . . ?
O23 Mo3 Cl5 87.4(7) . . ?
Cl6 Mo3 Cl5 92.7(5) . . ?
O41 Mo3 Cl5 89.8(9) . . ?
O4 Mo4 O43 95.3(12) . . ?
O4 Mo4 O32 93.4(10) . . ?
O43 Mo4 O32 82.5(11) . . ?
O4 Mo4 Cl8 95.8(9) . . ?
O43 Mo4 Cl8 92.5(9) . . ?
O32 Mo4 Cl8 169.9(7) . . ?
O4 Mo4 Cl7 102.0(9) . . ?
O43 Mo4 Cl7 160.9(10) . . ?
O32 Mo4 Cl7 88.2(7) . . ?
Cl8 Mo4 Cl7 93.9(5) . . ?
O4 Mo4 O13 170.5(10) . . ?
O43 Mo4 O13 76.6(10) . . ?
O32 Mo4 O13 80.9(8) . . ?
Cl8 Mo4 O13 89.4(7) . . ?
Cl7 Mo4 O13 85.5(7) . . ?
O13 S1 O12 111.5(16) . . ?
O13 S1 O11 106.6(16) . . ?
O12 S1 O11 112.2(17) . . ?
O13 S1 C11 113.6(16) . . ?
O12 S1 C11 108.8(15) . . ?
O11 S1 C11 103.9(15) . . ?
S1 O11 Mo1 146.1(16) . . ?
S1 O12 Mo2 146.5(17) . . ?
S1 O13 Mo4 148.3(15) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 S1 118.0(16) . . ?
C16 C11 S1 121.8(16) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 121(3) . . ?
C15 C14 C17 119(3) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O23 S2 O22 113.1(18) . . ?
O23 S2 O21 108.6(18) . . ?
O22 S2 O21 114.2(19) . . ?
O23 S2 C21 107.8(15) . . ?
O22 S2 C21 109.0(18) . . ?
O21 S2 C21 103.5(16) . . ?
S2 O21 Mo2 154.2(19) . . ?
S2 O22 Mo1 150(2) . . ?
S2 O23 Mo3 146.1(19) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 S2 122.5(18) . . ?
C26 C21 S2 116.9(18) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C27 119(3) . . ?
C25 C24 C27 121(3) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O33 S3 O31 107.4(15) . . ?
O33 S3 O32 109.6(15) . . ?
O31 S3 O32 107.5(14) . . ?
O33 S3 C31 109.3(15) . . ?
O31 S3 C31 113.2(15) . . ?
O32 S3 C31 109.8(15) . . ?
S3 O31 Mo1 149.1(15) . . ?
S3 O32 Mo4 147.4(15) . . ?
S3 O33 Mo3 144.5(16) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 S3 117.9(16) . . ?
C36 C31 S3 121.8(16) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C37 123(3) . . ?
C35 C34 C37 117(3) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O41 S4 O42 117.8(17) . . ?
O41 S4 O43 109.7(19) . . ?
O42 S4 O43 109.5(15) . . ?
O41 S4 C41 108.6(17) . . ?
O42 S4 C41 105.2(13) . . ?
O43 S4 C41 105.2(16) . . ?
S4 O41 Mo3 167(2) . . ?
S4 O42 Mo2 145.4(14) . . ?
S4 O43 Mo4 144(2) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 S4 119.5(16) . . ?
C46 C41 S4 120.4(16) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C47 122(3) . . ?
C45 C44 C47 118(3) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl10 C51 Cl9 115(2) . . ?
Cl10 C51 H51A 108.6 . . ?
Cl9 C51 H51A 108.6 . . ?
Cl10 C51 H51B 108.6 . . ?
Cl9 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 S1 O11 Mo1 27(3) . . . . ?
O12 S1 O11 Mo1 -95(3) . . . . ?
C11 S1 O11 Mo1 148(3) . . . . ?
O1 Mo1 O11 S1 151(3) . . . . ?
O22 Mo1 O11 S1 64(3) . . . . ?
Cl2 Mo1 O11 S1 -103(3) . . . . ?
O31 Mo1 O11 S1 -14(3) . . . . ?
Cl1 Mo1 O11 S1 33(6) . . . . ?
O13 S1 O12 Mo2 -14(4) . . . . ?
O11 S1 O12 Mo2 105(3) . . . . ?
C11 S1 O12 Mo2 -141(3) . . . . ?
O2 Mo2 O12 S1 119(3) . . . . ?
O42 Mo2 O12 S1 29(3) . . . . ?
O21 Mo2 O12 S1 -54(3) . . . . ?
Cl3 Mo2 O12 S1 -141(3) . . . . ?
Cl4 Mo2 O12 S1 -25(8) . . . . ?
O12 S1 O13 Mo4 -123(3) . . . . ?
O11 S1 O13 Mo4 115(3) . . . . ?
C11 S1 O13 Mo4 1(4) . . . . ?
O4 Mo4 O13 S1 162(5) . . . . ?
O43 Mo4 O13 S1 131(3) . . . . ?
O32 Mo4 O13 S1 -145(3) . . . . ?
Cl8 Mo4 O13 S1 38(3) . . . . ?
Cl7 Mo4 O13 S1 -56(3) . . . . ?
O13 S1 C11 C12 -94(2) . . . . ?
O12 S1 C11 C12 31(2) . . . . ?
O11 S1 C11 C12 151.1(17) . . . . ?
O13 S1 C11 C16 82(2) . . . . ?
O12 S1 C11 C16 -153.4(19) . . . . ?
O11 S1 C11 C16 -34(2) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
S1 C11 C12 C13 175(2) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 175(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C17 C14 C15 C16 -176(3) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
S1 C11 C16 C15 -175(2) . . . . ?
O23 S2 O21 Mo2 157(4) . . . . ?
O22 S2 O21 Mo2 29(5) . . . . ?
C21 S2 O21 Mo2 -89(4) . . . . ?
O2 Mo2 O21 S2 -90(8) . . . . ?
O12 Mo2 O21 S2 -42(4) . . . . ?
O42 Mo2 O21 S2 -129(4) . . . . ?
Cl3 Mo2 O21 S2 49(4) . . . . ?
Cl4 Mo2 O21 S2 143(4) . . . . ?
O23 S2 O22 Mo1 -28(5) . . . . ?
O21 S2 O22 Mo1 96(4) . . . . ?
C21 S2 O22 Mo1 -148(4) . . . . ?
O1 Mo1 O22 S2 168(5) . . . . ?
O11 Mo1 O22 S2 -99(5) . . . . ?
Cl2 Mo1 O22 S2 -42(7) . . . . ?
O31 Mo1 O22 S2 -16(4) . . . . ?
Cl1 Mo1 O22 S2 72(4) . . . . ?
O22 S2 O23 Mo3 122(3) . . . . ?
O21 S2 O23 Mo3 -6(3) . . . . ?
C21 S2 O23 Mo3 -118(3) . . . . ?
O3 Mo3 O23 S2 166(3) . . . . ?
O33 Mo3 O23 S2 -101(3) . . . . ?
Cl6 Mo3 O23 S2 -24(6) . . . . ?
O41 Mo3 O23 S2 -23(3) . . . . ?
Cl5 Mo3 O23 S2 67(3) . . . . ?
O23 S2 C21 C22 67(2) . . . . ?
O22 S2 C21 C22 -169.6(19) . . . . ?
O21 S2 C21 C22 -48(2) . . . . ?
O23 S2 C21 C26 -104.3(19) . . . . ?
O22 S2 C21 C26 19(2) . . . . ?
O21 S2 C21 C26 140.7(17) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
S2 C21 C22 C23 -171(2) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C27 -179(3) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C27 C24 C25 C26 179(3) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
S2 C21 C26 C25 172(2) . . . . ?
O33 S3 O31 Mo1 -118(3) . . . . ?
O32 S3 O31 Mo1 124(3) . . . . ?
C31 S3 O31 Mo1 3(3) . . . . ?
O1 Mo1 O31 S3 155(4) . . . . ?
O11 Mo1 O31 S3 -136(3) . . . . ?
O22 Mo1 O31 S3 142(3) . . . . ?
Cl2 Mo1 O31 S3 -45(3) . . . . ?
Cl1 Mo1 O31 S3 56(3) . . . . ?
O33 S3 O32 Mo4 -122(3) . . . . ?
O31 S3 O32 Mo4 -6(3) . . . . ?
C31 S3 O32 Mo4 118(3) . . . . ?
O4 Mo4 O32 S3 -172(3) . . . . ?
O43 Mo4 O32 S3 93(3) . . . . ?
Cl8 Mo4 O32 S3 33(6) . . . . ?
Cl7 Mo4 O32 S3 -70(3) . . . . ?
O13 Mo4 O32 S3 16(3) . . . . ?
O31 S3 O33 Mo3 -31(3) . . . . ?
O32 S3 O33 Mo3 86(3) . . . . ?
C31 S3 O33 Mo3 -154(3) . . . . ?
O3 Mo3 O33 S3 137(3) . . . . ?
O23 Mo3 O33 S3 41(3) . . . . ?
Cl6 Mo3 O33 S3 -126(3) . . . . ?
O41 Mo3 O33 S3 -43(3) . . . . ?
Cl5 Mo3 O33 S3 -25(6) . . . . ?
O33 S3 C31 C32 -144.9(17) . . . . ?
O31 S3 C31 C32 95.5(18) . . . . ?
O32 S3 C31 C32 -25(2) . . . . ?
O33 S3 C31 C36 42(2) . . . . ?
O31 S3 C31 C36 -78.1(19) . . . . ?
O32 S3 C31 C36 161.8(16) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
S3 C31 C32 C33 -174(2) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C37 175(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C37 C34 C35 C36 -175(3) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
S3 C31 C36 C35 173(2) . . . . ?
O42 S4 O41 Mo3 -114(9) . . . . ?
O43 S4 O41 Mo3 120(10) . . . . ?
C41 S4 O41 Mo3 5(10) . . . . ?
O3 Mo3 O41 S4 -134(10) . . . . ?
O33 Mo3 O41 S4 -135(10) . . . . ?
O23 Mo3 O41 S4 137(10) . . . . ?
Cl6 Mo3 O41 S4 -43(10) . . . . ?
Cl5 Mo3 O41 S4 49(10) . . . . ?
O41 S4 O42 Mo2 3(3) . . . . ?
O43 S4 O42 Mo2 129(2) . . . . ?
C41 S4 O42 Mo2 -118(2) . . . . ?
O2 Mo2 O42 S4 180(2) . . . . ?
O12 Mo2 O42 S4 -91(2) . . . . ?
O21 Mo2 O42 S4 -6(2) . . . . ?
Cl3 Mo2 O42 S4 -17(5) . . . . ?
Cl4 Mo2 O42 S4 81(2) . . . . ?
O41 S4 O43 Mo4 59(4) . . . . ?
O42 S4 O43 Mo4 -72(3) . . . . ?
C41 S4 O43 Mo4 176(3) . . . . ?
O4 Mo4 O43 S4 -155(3) . . . . ?
O32 Mo4 O43 S4 -62(3) . . . . ?
Cl8 Mo4 O43 S4 109(3) . . . . ?
Cl7 Mo4 O43 S4 -1(6) . . . . ?
O13 Mo4 O43 S4 20(3) . . . . ?
O41 S4 C41 C42 -55(2) . . . . ?
O42 S4 C41 C42 71.5(18) . . . . ?
O43 S4 C41 C42 -172.8(17) . . . . ?
O41 S4 C41 C46 122(2) . . . . ?
O42 S4 C41 C46 -111.5(16) . . . . ?
O43 S4 C41 C46 4(2) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
S4 C41 C42 C43 177(2) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C47 178(3) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C47 C44 C45 C46 -178(3) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
S4 C41 C46 C45 -177(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        23.53
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         2.729
_refine_diff_density_min         -2.598
_refine_diff_density_rms         0.389
_database_code_depnum_ccdc_archive 'CCDC 967663'
