# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_1

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'H36 Mn5 O58 W12, 18(H2O)'
_chemical_formula_sum            'H72 Mn5 O76 W12'
_chemical_formula_weight         3769.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   11.350(3)
_cell_length_b                   12.153(3)
_cell_length_c                   14.391(4)
_cell_angle_alpha                65.37(3)
_cell_angle_beta                 66.76(3)
_cell_angle_gamma                80.51(3)
_cell_volume                     1658.0(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3185
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1693
_exptl_absorpt_coefficient_mu    21.762
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'Bruker, APEX2 v2012.10-0'

_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  'Bruker D8 Quest CMOS diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16997
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5696
_reflns_number_gt                4920
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0450P)^2^] 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         5696
_refine_ls_number_parameters     462
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.017
_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
W1 W -0.16230(3) 0.80105(3) 0.35598(3) 0.00785(10) Uani 1 1 d . . .
W2 W 0.08154(3) 0.70631(3) 0.49888(3) 0.00708(10) Uani 1 1 d . . .
W3 W 0.18034(3) 0.73090(3) 0.23831(3) 0.00840(10) Uani 1 1 d . . .
W4 W 0.27306(3) 0.49478(3) 0.42114(3) 0.00738(10) Uani 1 1 d . . .
W5 W 0.15894(3) 0.44191(3) 0.22014(3) 0.00805(10) Uani 1 1 d . . .
W6 W 0.26453(3) 0.21172(3) 0.39128(3) 0.00820(10) Uani 1 1 d . . .
Mn1 Mn -0.43853(14) 0.87053(13) 0.27096(13) 0.0162(3) Uani 1 1 d . . .
Mn2 Mn 0.14289(13) 0.91898(12) 0.61425(11) 0.0095(3) Uani 1 1 d . . .
Mn3 Mn 0.5000 0.5000 0.0000 0.0102(4) Uani 1 2 d SD . .
O1 O -0.0713(6) 0.7681(5) 0.4733(5) 0.0099(14) Uani 1 1 d . . .
O2 O -0.0013(6) 0.7717(5) 0.2630(5) 0.0120(14) Uani 1 1 d . . .
O3 O -0.3059(6) 0.7878(5) 0.4945(5) 0.0112(14) Uani 1 1 d . . .
O4 O -0.1499(6) 0.9588(5) 0.3153(5) 0.0134(14) Uani 1 1 d . . .
O5 O -0.2598(6) 0.7930(5) 0.2901(5) 0.0102(13) Uani 1 1 d . . .
O6 O 0.0904(6) 0.5916(5) 0.4098(5) 0.0120(14) Uani 1 1 d . . .
H6 H 0.0271 0.5535 0.4259 0.014 Uiso 1 1 calc R . .
O7 O 0.1683(6) 0.8104(5) 0.3302(5) 0.0120(14) Uani 1 1 d . . .
O8 O 0.2478(6) 0.6264(5) 0.4728(5) 0.0077(13) Uani 1 1 d U . .
O9 O 0.1156(6) 0.8122(5) 0.5377(5) 0.0115(14) Uani 1 1 d . . .
O10 O 0.3198(6) 0.6367(5) 0.2693(5) 0.0114(14) Uani 1 1 d . . .
O11 O 0.1442(6) 0.6054(6) 0.2042(5) 0.0132(14) Uani 1 1 d . . .
O12 O 0.2569(6) 0.8383(5) 0.1097(5) 0.0146(15) Uani 1 1 d . . .
O13 O 0.2485(6) 0.4084(5) 0.3449(5) 0.0097(13) Uani 1 1 d . . .
O14 O 0.1768(6) 0.3906(5) 0.5557(5) 0.0082(13) Uani 1 1 d . . .
O15 O 0.4288(6) 0.4580(6) 0.4165(6) 0.0157(15) Uani 1 1 d . . .
O16 O 0.1658(6) 0.2674(5) 0.2986(5) 0.0116(14) Uani 1 1 d . . .
O17 O 0.4179(6) 0.2119(5) 0.2959(5) 0.0120(14) Uani 1 1 d . . .
O18 O 0.2181(6) 0.0573(5) 0.4492(5) 0.0143(15) Uani 1 1 d . . .
O19 O -0.0078(6) 0.4162(5) 0.3728(5) 0.0081(13) Uani 1 1 d . . .
O20 O 0.3071(6) 0.4525(6) 0.1149(5) 0.0127(14) Uani 1 1 d U A .
O21 O 0.0530(6) 0.4380(6) 0.1615(5) 0.0149(15) Uani 1 1 d . . .
O22 O -0.4537(7) 0.7666(7) 0.1861(7) 0.032(2) Uani 1 1 d . . .
O23 O -0.6240(9) 0.9515(8) 0.2674(11) 0.061(3) Uani 1 1 d . . .
O24 O -0.4613(7) 0.9875(6) 0.3616(6) 0.0228(17) Uani 1 1 d . . .
O25 O -0.5334(7) 0.7277(6) 0.4324(6) 0.0246(17) Uani 1 1 d . . .
O26 O -0.3322(9) 1.0120(8) 0.1185(7) 0.043(2) Uani 1 1 d . . .
O27 O 0.3434(7) 0.8622(7) 0.5903(6) 0.0243(17) Uani 1 1 d . . .
O28 O -0.0622(6) 0.9614(6) 0.6607(5) 0.0123(14) Uani 1 1 d . . .
O29 O 0.0944(6) 0.7683(6) 0.7712(5) 0.0173(15) Uani 1 1 d U . .
O30 O 0.5294(9) 0.5461(9) 0.1191(8) 0.024(3) Uani 0.741(14) 1 d PD A 1
O31 O 0.5592(9) 0.3126(7) 0.0757(7) 0.017(3) Uani 0.741(14) 1 d PD A 1
O30A O 0.492(3) 0.656(2) 0.040(3) 0.034(9) Uiso 0.259(14) 1 d PD A 2
O31A O 0.585(2) 0.3866(19) 0.1216(17) 0.013(7) Uiso 0.259(14) 1 d PD A 2
O1W O -0.1938(9) 0.5574(8) 0.2609(8) 0.045(2) Uani 1 1 d U . .
H1W1 H -0.1370 0.5200 0.2836 0.068 Uiso 1 1 d R . .
H2W1 H -0.2665 0.5380 0.2741 0.068 Uiso 1 1 d R . .
O2W O -0.0266(9) 0.7817(9) 0.0606(8) 0.050(2) Uani 1 1 d U . .
H1W2 H -0.0325 0.7101 0.0734 0.075 Uiso 1 1 d R . .
H2W2 H -0.0560 0.8438 0.0250 0.075 Uiso 1 1 d R . .
O3W O 0.3544(10) 0.6248(9) 0.7096(9) 0.057(3) Uani 1 1 d U . .
H1W3 H 0.3385 0.6028 0.7756 0.086 Uiso 1 1 d R . .
O4W O -0.4283(13) 0.8522(12) -0.0427(11) 0.019(3) Uani 0.50 1 d PU . .
O5W O 0.8067(12) 0.3197(11) 0.0654(11) 0.014(3) Uani 0.50 1 d PU . .
O6W O 0.7950(13) 0.2122(12) 0.0954(11) 0.018(3) Uani 0.50 1 d PU . .
O7W O 0.8695(15) 0.5022(13) 0.0600(12) 0.036(5) Uani 0.59(3) 1 d PU . .
O77W O 0.7870(19) 0.5515(16) 0.0692(14) 0.023(6) Uiso 0.41(3) 1 d P . .
O8W O -0.2387(15) 0.7227(14) 0.0561(13) 0.028(4) Uani 0.50 1 d PU . .
O9W O 0.0723(14) 0.9830(13) -0.0806(13) 0.027(4) Uani 0.50 1 d PU . .
O10W O -0.1646(15) 0.7978(14) -0.0795(13) 0.032(4) Uani 0.50 1 d PU . .

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
W1 0.00802(19) 0.00680(18) 0.0091(2) -0.00336(15) -0.00363(15) 0.00119(14)
W2 0.00637(18) 0.00613(18) 0.0084(2) -0.00262(15) -0.00254(15) -0.00020(14)
W3 0.00855(19) 0.00643(18) 0.00757(19) -0.00146(15) -0.00171(15) 0.00012(14)
W4 0.00619(19) 0.00586(18) 0.0091(2) -0.00238(15) -0.00242(15) 0.00008(14)
W5 0.00755(19) 0.00775(18) 0.00774(19) -0.00253(15) -0.00195(15) -0.00057(14)
W6 0.00890(19) 0.00576(18) 0.0085(2) -0.00233(15) -0.00214(15) -0.00014(15)
Mn1 0.0105(7) 0.0126(7) 0.0256(9) -0.0064(7) -0.0083(7) 0.0010(6)
Mn2 0.0115(7) 0.0085(7) 0.0093(7) -0.0045(6) -0.0037(6) 0.0005(6)
Mn3 0.0085(10) 0.0098(9) 0.0110(10) -0.0046(8) -0.0012(8) -0.0012(8)
O1 0.007(3) 0.008(3) 0.016(4) -0.007(3) -0.003(3) 0.000(3)
O2 0.011(3) 0.013(3) 0.014(3) -0.008(3) -0.005(3) 0.003(3)
O3 0.008(3) 0.007(3) 0.019(4) -0.007(3) -0.004(3) 0.001(3)
O4 0.017(4) 0.009(3) 0.012(3) -0.002(3) -0.007(3) 0.002(3)
O5 0.016(3) 0.011(3) 0.005(3) -0.005(3) -0.005(3) 0.004(3)
O6 0.013(3) 0.009(3) 0.010(3) -0.006(3) 0.002(3) -0.001(3)
O7 0.010(3) 0.006(3) 0.016(4) -0.001(3) -0.003(3) 0.000(3)
O8 0.008(2) 0.0077(19) 0.007(2) -0.0021(15) -0.0035(15) -0.0013(15)
O9 0.012(3) 0.010(3) 0.016(4) -0.005(3) -0.008(3) 0.000(3)
O10 0.003(3) 0.012(3) 0.019(4) -0.008(3) -0.001(3) -0.002(3)
O11 0.013(3) 0.017(3) 0.012(3) -0.006(3) -0.006(3) 0.000(3)
O12 0.016(3) 0.009(3) 0.017(4) -0.002(3) -0.006(3) -0.004(3)
O13 0.010(3) 0.013(3) 0.007(3) -0.005(3) -0.004(3) 0.003(3)
O14 0.009(3) 0.005(3) 0.007(3) -0.001(3) 0.001(3) -0.004(2)
O15 0.015(4) 0.011(3) 0.025(4) -0.006(3) -0.010(3) -0.001(3)
O16 0.010(3) 0.008(3) 0.015(4) -0.003(3) -0.004(3) 0.001(3)
O17 0.011(3) 0.009(3) 0.013(3) -0.003(3) -0.003(3) 0.001(3)
O18 0.023(4) 0.007(3) 0.012(3) -0.001(3) -0.005(3) -0.007(3)
O19 0.010(3) 0.002(3) 0.009(3) 0.000(3) -0.004(3) 0.001(2)
O20 0.012(2) 0.013(2) 0.012(2) -0.0066(16) -0.0024(16) 0.0014(16)
O21 0.018(4) 0.018(3) 0.009(3) -0.005(3) -0.005(3) 0.001(3)
O22 0.026(4) 0.039(5) 0.034(5) -0.016(4) -0.005(4) -0.016(4)
O23 0.039(5) 0.026(5) 0.154(11) -0.044(6) -0.067(7) 0.018(4)
O24 0.017(4) 0.022(4) 0.029(4) -0.015(3) -0.004(3) -0.001(3)
O25 0.021(4) 0.020(4) 0.029(4) -0.003(3) -0.010(3) -0.005(3)
O26 0.052(6) 0.034(5) 0.038(5) 0.005(4) -0.025(5) -0.017(4)
O27 0.017(4) 0.037(4) 0.025(4) -0.017(4) -0.009(3) 0.003(3)
O28 0.012(3) 0.016(3) 0.013(3) -0.011(3) -0.006(3) 0.003(3)
O29 0.018(2) 0.016(2) 0.016(2) -0.0033(16) -0.0070(17) -0.0005(16)
O30 0.025(6) 0.027(6) 0.026(6) -0.019(5) -0.006(5) 0.005(4)
O31 0.024(5) 0.016(5) 0.009(5) -0.008(4) -0.002(4) 0.001(4)
O1W 0.047(3) 0.045(3) 0.046(3) -0.0203(19) -0.0186(19) 0.0029(18)
O2W 0.051(3) 0.052(3) 0.049(3) -0.023(2) -0.016(2) -0.0030(19)
O3W 0.055(3) 0.056(3) 0.060(3) -0.022(2) -0.021(2) 0.0012(19)
O4W 0.022(4) 0.018(4) 0.018(4) -0.007(2) -0.006(2) -0.0033(19)
O5W 0.013(3) 0.015(3) 0.014(3) -0.005(2) -0.007(2) 0.0007(19)
O6W 0.019(4) 0.019(4) 0.018(4) -0.007(2) -0.008(2) -0.0007(19)
O7W 0.036(6) 0.037(6) 0.036(5) -0.014(3) -0.014(3) 0.000(2)
O8W 0.028(4) 0.029(4) 0.028(4) -0.010(2) -0.011(2) 0.001(2)
O9W 0.027(4) 0.027(4) 0.027(4) -0.010(2) -0.010(2) -0.001(2)
O10W 0.032(4) 0.032(4) 0.033(4) -0.013(2) -0.011(2) -0.001(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
W1 O5 1.753(6) . ?
W1 O4 1.768(6) . ?
W1 O2 1.874(6) . ?
W1 O3 1.978(6) . ?
W1 O14 2.136(6) 2_566 ?
W1 O1 2.180(6) . ?
W2 O9 1.746(6) . ?
W2 O19 1.797(6) 2_566 ?
W2 O1 1.885(6) . ?
W2 O8 1.945(6) . ?
W2 O6 2.222(6) . ?
W3 O12 1.725(6) . ?
W3 O10 1.884(6) . ?
W3 O7 1.893(7) . ?
W3 O11 1.930(6) . ?
W3 O2 1.963(6) . ?
W3 O6 2.258(6) . ?
W4 O15 1.732(6) . ?
W4 O14 1.814(6) . ?
W4 O13 1.918(6) . ?
W4 O8 1.967(6) . ?
W4 O10 2.068(6) . ?
W4 O6 2.239(7) . ?
W5 O21 1.736(7) . ?
W5 O20 1.743(6) . ?
W5 O11 1.890(6) . ?
W5 O16 1.949(6) . ?
W5 O19 2.202(6) . ?
W5 O13 2.263(6) . ?
W6 O17 1.739(6) . ?
W6 O18 1.780(6) . ?
W6 O3 1.881(7) 2_566 ?
W6 O16 1.916(6) . ?
W6 O13 2.194(6) . ?
W6 O1 2.348(6) 2_566 ?
Mn1 O22 2.154(8) . ?
Mn1 O5 2.161(7) . ?
Mn1 O26 2.163(8) . ?
Mn1 O23 2.183(9) . ?
Mn1 O25 2.202(7) . ?
Mn1 O24 2.224(7) . ?
Mn2 O9 2.142(7) . ?
Mn2 O4 2.144(7) 2_576 ?
Mn2 O29 2.159(7) . ?
Mn2 O18 2.177(6) 1_565 ?
Mn2 O28 2.189(6) . ?
Mn2 O27 2.199(7) . ?
Mn3 O20 2.151(6) 2_665 ?
Mn3 O20 2.151(6) . ?
Mn3 O30 2.163(9) . ?
Mn3 O30 2.163(9) 2_665 ?
Mn3 O31A 2.182(15) 2_665 ?
Mn3 O31A 2.182(15) . ?
Mn3 O30A 2.183(16) 2_665 ?
Mn3 O30A 2.183(16) . ?
Mn3 O31 2.198(8) . ?
Mn3 O31 2.198(8) 2_665 ?
O1 W6 2.348(6) 2_566 ?
O3 W6 1.881(7) 2_566 ?
O4 Mn2 2.144(7) 2_576 ?
O6 H6 0.8200 . ?
O14 W1 2.135(6) 2_566 ?
O18 Mn2 2.177(6) 1_545 ?
O19 W2 1.797(6) 2_566 ?
O1W H1W1 0.8219 . ?
O1W H2W1 0.8217 . ?
O2W H1W2 0.8202 . ?
O2W H2W2 0.8199 . ?
O3W H1W3 0.8213 . ?
O5W O6W 1.205(18) . ?
O7W O77W 1.02(2) . ?
O8W O10W 1.68(2) . ?

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
O5 W1 O4 102.5(3) . . ?
O5 W1 O2 100.3(3) . . ?
O4 W1 O2 99.6(3) . . ?
O5 W1 O3 94.8(3) . . ?
O4 W1 O3 91.7(3) . . ?
O2 W1 O3 158.6(3) . . ?
O5 W1 O14 89.9(3) . 2_566 ?
O4 W1 O14 164.9(3) . 2_566 ?
O2 W1 O14 86.4(2) . 2_566 ?
O3 W1 O14 78.5(2) . 2_566 ?
O5 W1 O1 164.4(2) . . ?
O4 W1 O1 89.9(3) . . ?
O2 W1 O1 86.7(3) . . ?
O3 W1 O1 75.1(2) . . ?
O14 W1 O1 76.6(2) 2_566 . ?
O9 W2 O19 103.6(3) . 2_566 ?
O9 W2 O1 102.1(3) . . ?
O19 W2 O1 96.1(3) 2_566 . ?
O9 W2 O8 97.7(3) . . ?
O19 W2 O8 92.8(3) 2_566 . ?
O1 W2 O8 155.6(3) . . ?
O9 W2 O6 163.6(3) . . ?
O19 W2 O6 89.8(3) 2_566 . ?
O1 W2 O6 85.4(3) . . ?
O8 W2 O6 71.9(2) . . ?
O12 W3 O10 101.4(3) . . ?
O12 W3 O7 101.8(3) . . ?
O10 W3 O7 91.7(3) . . ?
O12 W3 O11 102.2(3) . . ?
O10 W3 O11 88.0(3) . . ?
O7 W3 O11 155.5(3) . . ?
O12 W3 O2 102.6(3) . . ?
O10 W3 O2 155.8(3) . . ?
O7 W3 O2 86.8(3) . . ?
O11 W3 O2 83.7(3) . . ?
O12 W3 O6 176.3(3) . . ?
O10 W3 O6 75.8(2) . . ?
O7 W3 O6 75.9(2) . . ?
O11 W3 O6 80.3(2) . . ?
O2 W3 O6 80.4(3) . . ?
O15 W4 O14 103.4(3) . . ?
O15 W4 O13 103.2(3) . . ?
O14 W4 O13 94.1(3) . . ?
O15 W4 O8 97.4(3) . . ?
O14 W4 O8 92.3(3) . . ?
O13 W4 O8 156.3(3) . . ?
O15 W4 O10 96.5(3) . . ?
O14 W4 O10 160.0(3) . . ?
O13 W4 O10 83.6(2) . . ?
O8 W4 O10 82.6(2) . . ?
O15 W4 O6 165.0(3) . . ?
O14 W4 O6 87.1(3) . . ?
O13 W4 O6 86.3(2) . . ?
O8 W4 O6 71.2(2) . . ?
O10 W4 O6 72.9(2) . . ?
O21 W5 O20 102.3(3) . . ?
O21 W5 O11 100.9(3) . . ?
O20 W5 O11 97.8(3) . . ?
O21 W5 O16 96.2(3) . . ?
O20 W5 O16 95.7(3) . . ?
O11 W5 O16 155.3(3) . . ?
O21 W5 O19 87.5(3) . . ?
O20 W5 O19 169.5(3) . . ?
O11 W5 O19 83.7(2) . . ?
O16 W5 O19 79.4(2) . . ?
O21 W5 O13 161.7(3) . . ?
O20 W5 O13 93.2(3) . . ?
O11 W5 O13 86.4(3) . . ?
O16 W5 O13 72.3(2) . . ?
O19 W5 O13 76.6(2) . . ?
O17 W6 O18 102.5(3) . . ?
O17 W6 O3 99.9(3) . 2_566 ?
O18 W6 O3 98.7(3) . 2_566 ?
O17 W6 O16 100.7(3) . . ?
O18 W6 O16 95.3(3) . . ?
O3 W6 O16 151.8(3) 2_566 . ?
O17 W6 O13 96.6(3) . . ?
O18 W6 O13 159.8(3) . . ?
O3 W6 O13 84.3(2) 2_566 . ?
O16 W6 O13 74.5(2) . . ?
O17 W6 O1 170.9(3) . 2_566 ?
O18 W6 O1 84.4(3) . 2_566 ?
O3 W6 O1 72.9(2) 2_566 2_566 ?
O16 W6 O1 84.4(2) . 2_566 ?
O13 W6 O1 77.4(2) . 2_566 ?
O22 Mn1 O5 96.8(3) . . ?
O22 Mn1 O26 91.9(3) . . ?
O5 Mn1 O26 89.5(3) . . ?
O22 Mn1 O23 88.4(4) . . ?
O5 Mn1 O23 174.0(4) . . ?
O26 Mn1 O23 93.3(4) . . ?
O22 Mn1 O25 92.0(3) . . ?
O5 Mn1 O25 86.3(3) . . ?
O26 Mn1 O25 174.6(3) . . ?
O23 Mn1 O25 90.6(4) . . ?
O22 Mn1 O24 169.1(3) . . ?
O5 Mn1 O24 93.8(3) . . ?
O26 Mn1 O24 90.5(3) . . ?
O23 Mn1 O24 80.9(3) . . ?
O25 Mn1 O24 86.4(3) . . ?
O9 Mn2 O4 172.3(3) . 2_576 ?
O9 Mn2 O29 91.8(3) . . ?
O4 Mn2 O29 92.0(2) 2_576 . ?
O9 Mn2 O18 85.9(2) . 1_565 ?
O4 Mn2 O18 91.3(2) 2_576 1_565 ?
O29 Mn2 O18 171.6(3) . 1_565 ?
O9 Mn2 O28 88.6(2) . . ?
O4 Mn2 O28 84.9(2) 2_576 . ?
O29 Mn2 O28 86.9(3) . . ?
O18 Mn2 O28 101.1(3) 1_565 . ?
O9 Mn2 O27 93.9(3) . . ?
O4 Mn2 O27 93.1(3) 2_576 . ?
O29 Mn2 O27 86.1(3) . . ?
O18 Mn2 O27 86.1(3) 1_565 . ?
O28 Mn2 O27 172.6(3) . . ?
O20 Mn3 O20 180.0 2_665 . ?
O20 Mn3 O30 93.2(3) 2_665 . ?
O20 Mn3 O30 86.8(3) . . ?
O20 Mn3 O30 86.8(3) 2_665 2_665 ?
O20 Mn3 O30 93.2(3) . 2_665 ?
O30 Mn3 O30 179.999(1) . 2_665 ?
O20 Mn3 O31A 93.2(7) 2_665 2_665 ?
O20 Mn3 O31A 86.8(7) . 2_665 ?
O30 Mn3 O31A 127.4(7) . 2_665 ?
O30 Mn3 O31A 52.6(7) 2_665 2_665 ?
O20 Mn3 O31A 86.8(7) 2_665 . ?
O20 Mn3 O31A 93.2(7) . . ?
O30 Mn3 O31A 52.6(7) . . ?
O30 Mn3 O31A 127.4(7) 2_665 . ?
O31A Mn3 O31A 180.0 2_665 . ?
O20 Mn3 O30A 90.2(8) 2_665 2_665 ?
O20 Mn3 O30A 89.8(8) . 2_665 ?
O30 Mn3 O30A 140.1(9) . 2_665 ?
O30 Mn3 O30A 39.9(9) 2_665 2_665 ?
O31A Mn3 O30A 92.0(11) 2_665 2_665 ?
O31A Mn3 O30A 88.0(11) . 2_665 ?
O20 Mn3 O30A 89.8(8) 2_665 . ?
O20 Mn3 O30A 90.2(8) . . ?
O30 Mn3 O30A 39.9(9) . . ?
O30 Mn3 O30A 140.1(9) 2_665 . ?
O31A Mn3 O30A 88.0(11) 2_665 . ?
O31A Mn3 O30A 92.0(11) . . ?
O30A Mn3 O30A 179.999(2) 2_665 . ?
O20 Mn3 O31 90.8(3) 2_665 . ?
O20 Mn3 O31 89.2(3) . . ?
O30 Mn3 O31 90.3(4) . . ?
O30 Mn3 O31 89.7(4) 2_665 . ?
O31A Mn3 O31 141.7(7) 2_665 . ?
O31A Mn3 O31 38.3(7) . . ?
O30A Mn3 O31 49.9(9) 2_665 . ?
O30A Mn3 O31 130.1(9) . . ?
O20 Mn3 O31 89.2(3) 2_665 2_665 ?
O20 Mn3 O31 90.8(3) . 2_665 ?
O30 Mn3 O31 89.7(4) . 2_665 ?
O30 Mn3 O31 90.3(4) 2_665 2_665 ?
O31A Mn3 O31 38.3(7) 2_665 2_665 ?
O31A Mn3 O31 141.7(7) . 2_665 ?
O30A Mn3 O31 130.1(9) 2_665 2_665 ?
O30A Mn3 O31 49.9(9) . 2_665 ?
O31 Mn3 O31 179.999(1) . 2_665 ?
W2 O1 W1 140.9(3) . . ?
W2 O1 W6 124.2(3) . 2_566 ?
W1 O1 W6 93.3(2) . 2_566 ?
W1 O2 W3 148.4(4) . . ?
W6 O3 W1 117.2(3) 2_566 . ?
W1 O4 Mn2 137.9(4) . 2_576 ?
W1 O5 Mn1 137.5(3) . . ?
W2 O6 W4 97.3(3) . . ?
W2 O6 W3 97.0(2) . . ?
W4 O6 W3 96.0(2) . . ?
W2 O6 H6 120.3 . . ?
W4 O6 H6 120.3 . . ?
W3 O6 H6 120.3 . . ?
W2 O8 W4 117.8(3) . . ?
W2 O9 Mn2 169.9(4) . . ?
W3 O10 W4 115.3(3) . . ?
W5 O11 W3 149.2(4) . . ?
W4 O13 W6 125.7(3) . . ?
W4 O13 W5 137.9(3) . . ?
W6 O13 W5 95.1(2) . . ?
W4 O14 W1 136.7(3) . 2_566 ?
W6 O16 W5 116.6(3) . . ?
W6 O18 Mn2 135.8(4) . 1_545 ?
W2 O19 W5 137.2(3) 2_566 . ?
W5 O20 Mn3 164.3(4) . . ?
H1W1 O1W H2W1 132.0 . . ?
H1W2 O2W H2W2 132.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O19 0.82 2.25 2.875(9) 134 .
O6 H6 O14 0.82 2.24 2.859(9) 132 2_566
O6 H6 O6 0.82 2.30 2.897(12) 130 2_566
O1W H1W1 O19 0.82 2.22 3.030(11) 170 .
O1W H2W1 O3W 0.82 2.25 2.888(13) 135 2_566
O2W H2W2 O9W 0.82 2.05 2.517(17) 116 .
O2W H2W2 O9W 0.82 2.50 2.934(18) 114 2_575
O2W H2W2 O10W 0.82 2.55 2.936(19) 110 .
O3W H1W3 O77W 0.82 2.33 2.95(2) 134 2_666

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.67
_refine_diff_density_min         -1.91
_refine_diff_density_rms         0.31
_database_code_depnum_ccdc_archive 'CCDC 945154'