#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/98/2219861.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219861
loop_
_publ_author_name
'Ahmed, Takiya J.'
'Zakharov, Lev N.'
'Tyler, David R.'
_publ_section_title
;Di-μ₃-oxido-di-μ₂-oxido-tetraoxidobis(1,1,2,2-tetramethylethylenedicyclopentadienyl)dimolybdenum(IV)dimolybdenum(VI)
 hexahydrate
;
_journal_coeditor_code           HB2806
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1370
_journal_page_last               m1371
_journal_paper_doi               10.1107/S1600536808031668
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mo4 (C16 H20)2 O8], 6H2 O'
_chemical_formula_moiety         'C32 H40 Mo4 O8, 6(H2 O)'
_chemical_formula_sum            'C32 H52 Mo4 O14'
_chemical_formula_weight         1044.50
_chemical_name_systematic
;
Di-μ₃-oxido-di-μ₂-oxido-tetraoxidobis(1,1,2,2-\
tetramethylethylenedicyclopentadienyl)dimolybdenum(IV)dimolybdenum(VI)
hexahydrate
;
_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           'SHELXLTL 6.10'
_cell_angle_alpha                93.3650(10)
_cell_angle_beta                 98.6040(10)
_cell_angle_gamma                103.1750(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4106(7)
_cell_length_b                   9.3518(8)
_cell_length_c                   13.5735(12)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.59
_cell_volume                     901.39(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ω
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10175
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0277P)²+0.6752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                3621
_reflns_number_total             3916
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2806.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219861
_cod_database_fobs_code          2219861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mo Mo1 0.29716(2) 0.241010(19) 0.116363(13) 0.01106(6) Uani d . 1
Mo Mo2 0.40229(2) 0.365828(19) -0.091484(13) 0.01260(6) Uani d . 1
O O1 0.4426(2) 0.42724(16) 0.05904(11) 0.0143(3) Uani d . 1
O O2 0.2879(2) 0.19918(16) -0.03835(11) 0.0177(3) Uani d . 1
O O3 0.2214(2) 0.40535(18) -0.17230(13) 0.0252(4) Uani d . 1
O O4 0.5547(3) 0.30518(18) -0.15855(14) 0.0267(4) Uani d . 1
C C1 0.3632(3) 0.0962(2) 0.23884(16) 0.0145(4) Uani d . 1
C C2 0.3911(3) 0.0317(2) 0.14559(16) 0.0164(4) Uani d . 1
H H2A 0.3272 -0.0696 0.1132 0.020 Uiso calc R 1
C C3 0.5455(3) 0.1302(3) 0.11548(17) 0.0184(5) Uani d . 1
H H3B 0.6036 0.1113 0.0556 0.022 Uiso calc R 1
C C4 0.6129(3) 0.2517(3) 0.18767(17) 0.0181(5) Uani d . 1
H H4B 0.7234 0.3356 0.1862 0.022 Uiso calc R 1
C C5 0.5003(3) 0.2357(2) 0.26298(17) 0.0171(4) Uani d . 1
H H5A 0.5205 0.3032 0.3256 0.021 Uiso calc R 1
C C6 0.0704(3) 0.2045(2) 0.21417(16) 0.0149(4) Uani d . 1
C C7 -0.0141(3) 0.1375(2) 0.11433(16) 0.0156(4) Uani d . 1
H H7A -0.0799 0.0315 0.0951 0.019 Uiso calc R 1
C C8 -0.0106(3) 0.2551(3) 0.05167(17) 0.0180(5) Uani d . 1
H H8A -0.0662 0.2437 -0.0210 0.022 Uiso calc R 1
C C9 0.0778(3) 0.3893(3) 0.10838(18) 0.0196(5) Uani d . 1
H H9A 0.0953 0.4889 0.0829 0.024 Uiso calc R 1
C C10 0.1328(3) 0.3613(2) 0.20837(17) 0.0172(4) Uani d . 1
H H10A 0.1881 0.4376 0.2663 0.021 Uiso calc R 1
C C11 0.2217(3) 0.0245(2) 0.30248(16) 0.0162(4) Uani d . 1
C C12 0.0833(3) 0.1277(2) 0.31082(16) 0.0171(4) Uani d . 1
C C13 0.3320(4) 0.0042(3) 0.40383(18) 0.0244(5) Uani d . 1
H H13A 0.4152 -0.0610 0.3933 0.037 Uiso calc R 1
H H13B 0.2439 -0.0397 0.4471 0.037 Uiso calc R 1
H H13C 0.4073 0.1003 0.4357 0.037 Uiso calc R 1
C C14 0.1182(3) -0.1308(2) 0.25306(18) 0.0208(5) Uani d . 1
H H14A 0.2091 -0.1916 0.2493 0.031 Uiso calc R 1
H H14B 0.0551 -0.1234 0.1854 0.031 Uiso calc R 1
H H14C 0.0248 -0.1763 0.2930 0.031 Uiso calc R 1
C C15 -0.1156(3) 0.0416(3) 0.3224(2) 0.0258(5) Uani d . 1
H H15A -0.1963 0.1106 0.3272 0.039 Uiso calc R 1
H H15B -0.1079 -0.0098 0.3831 0.039 Uiso calc R 1
H H15C -0.1688 -0.0306 0.2640 0.039 Uiso calc R 1
C C16 0.1514(4) 0.2459(3) 0.40115(18) 0.0265(5) Uani d . 1
H H16A 0.0605 0.3070 0.4029 0.040 Uiso calc R 1
H H16B 0.2741 0.3081 0.3948 0.040 Uiso calc R 1
H H16C 0.1630 0.1975 0.4631 0.040 Uiso calc R 1
O O1S 0.8478(3) 0.5646(2) 0.37887(16) 0.0327(4) Uani d . 1
O O2S 0.4926(4) 0.6405(3) 0.36850(19) 0.0472(6) Uani d . 1
O O3S 0.2122(3) 0.6526(2) 0.48301(17) 0.0336(4) Uani d . 1
H H1S 0.843(4) 0.569(3) 0.319(3) 0.032(9) Uiso d . 1
H H2S 0.951(6) 0.596(4) 0.402(3) 0.051(12) Uiso d . 1
H H3S 0.592(6) 0.631(5) 0.380(3) 0.063(14) Uiso d . 1
H H4S 0.483(5) 0.668(4) 0.317(3) 0.047(11) Uiso d . 1
H H5S 0.219(5) 0.596(4) 0.526(3) 0.038(9) Uiso d . 1
H H6S 0.296(5) 0.646(4) 0.453(3) 0.041(10) Uiso d . 1
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'
Mo Mo -1.6832 0.6857 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mo1 O2 . . 69.58(6)
O1 Mo1 C2 . . 127.58(7)
O2 Mo1 C2 . . 91.12(7)
O1 Mo1 C6 . . 133.26(7)
O2 Mo1 C6 . . 132.42(7)
C2 Mo1 C6 . . 96.13(8)
O1 Mo1 C1 . . 136.34(7)
O2 Mo1 C1 . . 127.87(7)
C2 Mo1 C1 . . 36.88(8)
C6 Mo1 C1 . . 69.27(8)
O1 Mo1 C7 . . 133.87(7)
O2 Mo1 C7 . . 95.63(7)
C2 Mo1 C7 . . 94.87(8)
C6 Mo1 C7 . . 36.99(8)
C1 Mo1 C7 . . 87.77(8)
O1 Mo1 C10 . . 96.48(7)
O2 Mo1 C10 . . 132.96(7)
C2 Mo1 C10 . . 128.54(8)
C6 Mo1 C10 . . 36.95(8)
C1 Mo1 C10 . . 93.79(8)
C7 Mo1 C10 . . 61.30(8)
O1 Mo1 C3 . . 91.40(7)
O2 Mo1 C3 . . 79.28(7)
C2 Mo1 C3 . . 36.30(8)
C6 Mo1 C3 . . 128.90(8)
C1 Mo1 C3 . . 60.16(8)
C7 Mo1 C3 . . 129.81(8)
C10 Mo1 C3 . . 147.47(8)
O1 Mo1 C5 . . 101.32(7)
O2 Mo1 C5 . . 137.56(7)
C2 Mo1 C5 . . 60.90(8)
C6 Mo1 C5 . . 84.85(8)
C1 Mo1 C5 . . 36.67(8)
C7 Mo1 C5 . . 116.53(8)
C10 Mo1 C5 . . 88.38(8)
C3 Mo1 C5 . . 59.11(8)
O1 Mo1 C8 . . 98.21(7)
O2 Mo1 C8 . . 78.13(7)
C2 Mo1 C8 . . 125.79(8)
C6 Mo1 C8 . . 59.69(8)
C1 Mo1 C8 . . 123.14(8)
C7 Mo1 C8 . . 35.81(7)
C10 Mo1 C8 . . 59.07(8)
C3 Mo1 C8 . . 150.51(8)
C5 Mo1 C8 . . 143.69(8)
O1 Mo1 C9 . . 78.84(7)
O2 Mo1 C9 . . 97.77(7)
C2 Mo1 C9 . . 153.50(8)
C6 Mo1 C9 . . 59.71(8)
C1 Mo1 C9 . . 127.20(8)
C7 Mo1 C9 . . 59.55(8)
C10 Mo1 C9 . . 35.41(8)
C3 Mo1 C9 . . 170.20(8)
C5 Mo1 C9 . . 121.75(8)
C8 Mo1 C9 . . 34.53(8)
O1 Mo1 C4 . . 78.20(7)
O2 Mo1 C4 . . 104.43(7)
C2 Mo1 C4 . . 59.57(8)
C6 Mo1 C4 . . 119.70(8)
C1 Mo1 C4 . . 59.39(8)
C7 Mo1 C4 . . 147.17(8)
C10 Mo1 C4 . . 116.66(8)
C3 Mo1 C4 . . 34.82(8)
C5 Mo1 C4 . . 34.89(8)
C8 Mo1 C4 . . 174.32(8)
C9 Mo1 C4 . . 139.82(8)
O4 Mo2 O3 . . 109.85(9)
O4 Mo2 O2 . . 103.42(8)
O3 Mo2 O2 . . 103.62(8)
O4 Mo2 O1 . 2_665 95.84(7)
O3 Mo2 O1 . 2_665 97.04(7)
O2 Mo2 O1 . 2_665 144.73(6)
O4 Mo2 O1 . . 127.83(8)
O3 Mo2 O1 . . 121.19(8)
O2 Mo2 O1 . . 75.67(6)
O1 Mo2 O1 2_665 . 69.18(7)
Mo2 O1 Mo2 2_665 . 110.82(7)
Mo2 O1 Mo1 2_665 . 145.59(8)
Mo2 O1 Mo1 . . 103.59(6)
Mo2 O2 Mo1 . . 110.95(7)
C2 C1 C5 . . 107.47(19)
C2 C1 C11 . . 125.40(19)
C5 C1 C11 . . 127.0(2)
C2 C1 Mo1 . . 71.08(12)
C5 C1 Mo1 . . 73.45(12)
C11 C1 Mo1 . . 123.64(14)
C3 C2 C1 . . 106.98(19)
C3 C2 Mo1 . . 73.79(13)
C1 C2 Mo1 . . 72.03(12)
C3 C2 H2A . . 126.2
C1 C2 H2A . . 126.2
Mo1 C2 H2A . . 126.2
C4 C3 C2 . . 109.1(2)
C4 C3 Mo1 . . 75.01(13)
C2 C3 Mo1 . . 69.91(12)
C4 C3 H3B . . 125.3
C2 C3 H3B . . 125.3
Mo1 C3 H3B . . 125.3
C3 C4 C5 . . 108.7(2)
C3 C4 Mo1 . . 70.18(12)
C5 C4 Mo1 . . 70.51(12)
C3 C4 H4B . . 125.6
C5 C4 H4B . . 125.6
Mo1 C4 H4B . . 125.6
C4 C5 C1 . . 107.6(2)
C4 C5 Mo1 . . 74.60(13)
C1 C5 Mo1 . . 69.88(12)
C4 C5 H5A . . 126.0
C1 C5 H5A . . 126.0
Mo1 C5 H5A . . 126.0
C10 C6 C7 . . 107.47(19)
C10 C6 C12 . . 125.1(2)
C7 C6 C12 . . 127.30(19)
C10 C6 Mo1 . . 72.04(12)
C7 C6 Mo1 . . 71.97(12)
C12 C6 Mo1 . . 124.10(14)
C8 C7 C6 . . 106.60(19)
C8 C7 Mo1 . . 74.77(12)
C6 C7 Mo1 . . 71.04(12)
C8 C7 H7A . . 126.4
C6 C7 H7A . . 126.4
Mo1 C7 H7A . . 126.4
C9 C8 C7 . . 109.4(2)
C9 C8 Mo1 . . 72.97(12)
C7 C8 Mo1 . . 69.42(12)
C9 C8 H8A . . 125.3
C7 C8 H8A . . 125.3
Mo1 C8 H8A . . 125.3
C8 C9 C10 . . 108.8(2)
C8 C9 Mo1 . . 72.50(13)
C10 C9 Mo1 . . 69.41(12)
C8 C9 H9A . . 125.6
C10 C9 H9A . . 125.6
Mo1 C9 H9A . . 125.6
C9 C10 C6 . . 107.6(2)
C9 C10 Mo1 . . 75.18(13)
C6 C10 Mo1 . . 71.01(12)
C9 C10 H10A . . 125.9
C6 C10 H10A . . 125.9
Mo1 C10 H10A . . 125.9
C1 C11 C13 . . 107.72(18)
C1 C11 C14 . . 109.32(18)
C13 C11 C14 . . 106.88(19)
C1 C11 C12 . . 107.16(17)
C13 C11 C12 . . 113.68(19)
C14 C11 C12 . . 111.97(18)
C6 C12 C16 . . 109.04(19)
C6 C12 C15 . . 109.10(18)
C16 C12 C15 . . 106.4(2)
C6 C12 C11 . . 106.92(17)
C16 C12 C11 . . 112.75(19)
C15 C12 C11 . . 112.60(19)
C11 C13 H13A . . 109.5
C11 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C11 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
C11 C14 H14A . . 109.5
C11 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C11 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C12 C15 H15A . . 109.5
C12 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C12 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
C12 C16 H16A . . 109.5
C12 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C12 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
H1S O1S H2S . . 105(3)
H3S O2S H4S . . 106(4)
H5S O3S H6S . . 105(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . 2.0869(14) y
Mo1 O2 . 2.1014(15) y
Mo1 C2 . 2.259(2) ?
Mo1 C6 . 2.272(2) ?
Mo1 C1 . 2.272(2) ?
Mo1 C7 . 2.284(2) ?
Mo1 C10 . 2.286(2) ?
Mo1 C3 . 2.310(2) ?
Mo1 C5 . 2.319(2) ?
Mo1 C8 . 2.354(2) ?
Mo1 C9 . 2.360(2) ?
Mo1 C4 . 2.372(2) ?
Mo2 O4 . 1.7217(16) y
Mo2 O3 . 1.7237(16) y
Mo2 O2 . 1.8385(15) y
Mo2 O1 2_665 1.9986(14) y
Mo2 O1 . 2.0481(15) y
O1 Mo2 2_665 1.9985(14) ?
C1 C2 . 1.433(3) ?
C1 C5 . 1.445(3) ?
C1 C11 . 1.521(3) ?
C2 C3 . 1.424(3) ?
C2 H2A . 1.0000 ?
C3 C4 . 1.402(3) ?
C3 H3B . 1.0000 ?
C4 C5 . 1.407(3) ?
C4 H4B . 1.0000 ?
C5 H5A . 1.0000 ?
C6 C10 . 1.444(3) ?
C6 C7 . 1.445(3) ?
C6 C12 . 1.533(3) ?
C7 C8 . 1.428(3) ?
C7 H7A . 1.0000 ?
C8 C9 . 1.399(3) ?
C8 H8A . 1.0000 ?
C9 C10 . 1.415(3) ?
C9 H9A . 1.0000 ?
C10 H10A . 1.0000 ?
C11 C13 . 1.537(3) ?
C11 C14 . 1.540(3) ?
C11 C12 . 1.572(3) ?
C12 C16 . 1.543(3) ?
C12 C15 . 1.545(3) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
O1S H1S . 0.82(3) ?
O1S H2S . 0.76(4) ?
O2S H3S . 0.76(4) ?
O2S H4S . 0.76(4) ?
O3S H5S . 0.81(4) ?
O3S H6S . 0.80(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1S H2S O3S 1_655 0.76(4) 2.02(4) 2.771(3) 169(4)
O3S H6S O2S . 0.80(4) 1.99(4) 2.792(3) 175(3)
O2S H4S O4 2_665 0.76(4) 2.16(4) 2.908(3) 167(4)
O3S H5S O1S 2_666 0.81(4) 2.06(4) 2.850(3) 163(3)
O2S H3S O1S . 0.76(4) 2.12(4) 2.865(3) 165(4)
O1S H1S O3 2_665 0.82(3) 2.01(3) 2.816(3) 167(3)
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_4
_geom_torsion
O4 Mo2 O1 Mo2 . 2_665 80.94(10)
O3 Mo2 O1 Mo2 . 2_665 -85.59(9)
O2 Mo2 O1 Mo2 . 2_665 176.97(9)
O1 Mo2 O1 Mo2 2_665 2_665 0.0
O4 Mo2 O1 Mo1 . . -99.53(9)
O3 Mo2 O1 Mo1 . . 93.93(9)
O2 Mo2 O1 Mo1 . . -3.51(6)
O1 Mo2 O1 Mo1 2_665 . 179.52(12)
O2 Mo1 O1 Mo2 . 2_665 -177.62(16)
C2 Mo1 O1 Mo2 . 2_665 -102.69(15)
C6 Mo1 O1 Mo2 . 2_665 52.73(18)
C1 Mo1 O1 Mo2 . 2_665 -53.65(19)
C7 Mo1 O1 Mo2 . 2_665 104.65(15)
C10 Mo1 O1 Mo2 . 2_665 48.79(15)
C3 Mo1 O1 Mo2 . 2_665 -99.60(15)
C5 Mo1 O1 Mo2 . 2_665 -40.86(16)
C8 Mo1 O1 Mo2 . 2_665 108.37(15)
C9 Mo1 O1 Mo2 . 2_665 79.64(15)
C4 Mo1 O1 Mo2 . 2_665 -67.17(15)
O2 Mo1 O1 Mo2 . . 3.17(6)
C2 Mo1 O1 Mo2 . . 78.09(10)
C6 Mo1 O1 Mo2 . . -126.48(9)
C1 Mo1 O1 Mo2 . . 127.14(9)
C7 Mo1 O1 Mo2 . . -74.56(11)
C10 Mo1 O1 Mo2 . . -130.42(8)
C3 Mo1 O1 Mo2 . . 81.19(8)
C5 Mo1 O1 Mo2 . . 139.93(8)
C8 Mo1 O1 Mo2 . . -70.84(8)
C9 Mo1 O1 Mo2 . . -99.57(8)
C4 Mo1 O1 Mo2 . . 113.62(8)
O4 Mo2 O2 Mo1 . . 129.77(9)
O3 Mo2 O2 Mo1 . . -115.59(9)
O1 Mo2 O2 Mo1 2_665 . 8.53(16)
O1 Mo2 O2 Mo1 . . 3.62(7)
O1 Mo1 O2 Mo2 . . -3.68(7)
C2 Mo1 O2 Mo2 . . -133.74(9)
C6 Mo1 O2 Mo2 . . 126.90(9)
C1 Mo1 O2 Mo2 . . -137.18(9)
C7 Mo1 O2 Mo2 . . 131.26(9)
C10 Mo1 O2 Mo2 . . 75.83(12)
C3 Mo1 O2 Mo2 . . -99.24(9)
C5 Mo1 O2 Mo2 . . -88.12(12)
C8 Mo1 O2 Mo2 . . 99.85(9)
C9 Mo1 O2 Mo2 . . 71.29(9)
C4 Mo1 O2 Mo2 . . -74.94(9)
O1 Mo1 C1 C2 . . -94.33(14)
O2 Mo1 C1 C2 . . 5.73(16)
C6 Mo1 C1 C2 . . 134.00(14)
C7 Mo1 C1 C2 . . 101.14(13)
C10 Mo1 C1 C2 . . 162.19(13)
C3 Mo1 C1 C2 . . -38.41(12)
C5 Mo1 C1 C2 . . -115.66(18)
C8 Mo1 C1 C2 . . 107.07(14)
C9 Mo1 C1 C2 . . 149.37(13)
C4 Mo1 C1 C2 . . -78.92(13)
O1 Mo1 C1 C5 . . 21.33(17)
O2 Mo1 C1 C5 . . 121.39(13)
C2 Mo1 C1 C5 . . 115.66(18)
C6 Mo1 C1 C5 . . -110.34(14)
C7 Mo1 C1 C5 . . -143.20(13)
C10 Mo1 C1 C5 . . -82.16(13)
C3 Mo1 C1 C5 . . 77.25(14)
C8 Mo1 C1 C5 . . -137.27(13)
C9 Mo1 C1 C5 . . -94.98(14)
C4 Mo1 C1 C5 . . 36.74(12)
O1 Mo1 C1 C11 . . 145.17(15)
O2 Mo1 C1 C11 . . -114.77(17)
C2 Mo1 C1 C11 . . -120.5(2)
C6 Mo1 C1 C11 . . 13.50(16)
C7 Mo1 C1 C11 . . -19.36(18)
C10 Mo1 C1 C11 . . 41.68(18)
C3 Mo1 C1 C11 . . -158.9(2)
C5 Mo1 C1 C11 . . 123.8(2)
C8 Mo1 C1 C11 . . -13.4(2)
C9 Mo1 C1 C11 . . 28.9(2)
C4 Mo1 C1 C11 . . 160.6(2)
C5 C1 C2 C3 . . 1.1(2)
C11 C1 C2 C3 . . -175.59(19)
Mo1 C1 C2 C3 . . 66.06(15)
C5 C1 C2 Mo1 . . -64.94(14)
C11 C1 C2 Mo1 . . 118.4(2)
O1 Mo1 C2 C3 . . 5.24(16)
O2 Mo1 C2 C3 . . 70.07(13)
C6 Mo1 C2 C3 . . -157.03(13)
C1 Mo1 C2 C3 . . -114.45(19)
C7 Mo1 C2 C3 . . 165.83(14)
C10 Mo1 C2 C3 . . -137.42(13)
C5 Mo1 C2 C3 . . -76.42(14)
C8 Mo1 C2 C3 . . 146.22(13)
C9 Mo1 C2 C3 . . -179.91(17)
C4 Mo1 C2 C3 . . -36.04(13)
O1 Mo1 C2 C1 . . 119.69(12)
O2 Mo1 C2 C1 . . -175.47(12)
C6 Mo1 C2 C1 . . -42.58(13)
C7 Mo1 C2 C1 . . -79.72(13)
C10 Mo1 C2 C1 . . -22.97(16)
C3 Mo1 C2 C1 . . 114.45(19)
C5 Mo1 C2 C1 . . 38.03(12)
C8 Mo1 C2 C1 . . -99.33(14)
C9 Mo1 C2 C1 . . -65.5(2)
C4 Mo1 C2 C1 . . 78.41(13)
C1 C2 C3 C4 . . 0.4(2)
Mo1 C2 C3 C4 . . 65.27(16)
C1 C2 C3 Mo1 . . -64.87(14)
O1 Mo1 C3 C4 . . 66.83(13)
O2 Mo1 C3 C4 . . 135.74(14)
C2 Mo1 C3 C4 . . -117.32(19)
C6 Mo1 C3 C4 . . -87.41(15)
C1 Mo1 C3 C4 . . -78.28(14)
C7 Mo1 C3 C4 . . -135.84(13)
C10 Mo1 C3 C4 . . -37.5(2)
C5 Mo1 C3 C4 . . -35.54(13)
C8 Mo1 C3 C4 . . 176.29(14)
O1 Mo1 C3 C2 . . -175.85(13)
O2 Mo1 C3 C2 . . -106.93(13)
C6 Mo1 C3 C2 . . 29.91(17)
C1 Mo1 C3 C2 . . 39.04(13)
C7 Mo1 C3 C2 . . -18.52(17)
C10 Mo1 C3 C2 . . 79.78(19)
C5 Mo1 C3 C2 . . 81.79(14)
C8 Mo1 C3 C2 . . -66.4(2)
C4 Mo1 C3 C2 . . 117.32(19)
C2 C3 C4 C5 . . -1.8(3)
Mo1 C3 C4 C5 . . 60.21(15)
C2 C3 C4 Mo1 . . -62.02(15)
O1 Mo1 C4 C3 . . -110.13(14)
O2 Mo1 C4 C3 . . -45.07(14)
C2 Mo1 C4 C3 . . 37.59(13)
C6 Mo1 C4 C3 . . 116.49(14)
C1 Mo1 C4 C3 . . 80.68(14)
C7 Mo1 C4 C3 . . 80.78(19)
C10 Mo1 C4 C3 . . 158.49(13)
C5 Mo1 C4 C3 . . 119.3(2)
C9 Mo1 C4 C3 . . -166.48(13)
O1 Mo1 C4 C5 . . 130.55(14)
O2 Mo1 C4 C5 . . -164.39(12)
C2 Mo1 C4 C5 . . -81.73(14)
C6 Mo1 C4 C5 . . -2.83(16)
C1 Mo1 C4 C5 . . -38.64(13)
C7 Mo1 C4 C5 . . -38.5(2)
C10 Mo1 C4 C5 . . 39.17(15)
C3 Mo1 C4 C5 . . -119.3(2)
C9 Mo1 C4 C5 . . 74.20(17)
C3 C4 C5 C1 . . 2.5(2)
Mo1 C4 C5 C1 . . 62.48(14)
C3 C4 C5 Mo1 . . -60.01(15)
C2 C1 C5 C4 . . -2.2(2)
C11 C1 C5 C4 . . 174.4(2)
Mo1 C1 C5 C4 . . -65.59(15)
C2 C1 C5 Mo1 . . 63.38(14)
C11 C1 C5 Mo1 . . -120.0(2)
O1 Mo1 C5 C4 . . -49.33(14)
O2 Mo1 C5 C4 . . 22.71(18)
C2 Mo1 C5 C4 . . 77.57(14)
C6 Mo1 C5 C4 . . 177.53(14)
C1 Mo1 C5 C4 . . 115.83(19)
C7 Mo1 C5 C4 . . 157.82(13)
C10 Mo1 C5 C4 . . -145.62(14)
C3 Mo1 C5 C4 . . 35.46(13)
C8 Mo1 C5 C4 . . -170.54(13)
C9 Mo1 C5 C4 . . -133.11(13)
O1 Mo1 C5 C1 . . -165.16(12)
O2 Mo1 C5 C1 . . -93.12(14)
C2 Mo1 C5 C1 . . -38.26(12)
C6 Mo1 C5 C1 . . 61.70(13)
C7 Mo1 C5 C1 . . 41.99(15)
C10 Mo1 C5 C1 . . 98.55(13)
C3 Mo1 C5 C1 . . -80.37(14)
C8 Mo1 C5 C1 . . 73.63(18)
C9 Mo1 C5 C1 . . 111.06(13)
C4 Mo1 C5 C1 . . -115.83(19)
O1 Mo1 C6 C10 . . -6.53(17)
O2 Mo1 C6 C10 . . -108.72(13)
C2 Mo1 C6 C10 . . 154.11(13)
C1 Mo1 C6 C10 . . 128.38(14)
C7 Mo1 C6 C10 . . -115.94(18)
C3 Mo1 C6 C10 . . 136.84(13)
C5 Mo1 C6 C10 . . 94.17(13)
C8 Mo1 C6 C10 . . -77.68(14)
C9 Mo1 C6 C10 . . -37.48(13)
C4 Mo1 C6 C10 . . 95.80(14)
O1 Mo1 C6 C7 . . 109.41(13)
O2 Mo1 C6 C7 . . 7.22(16)
C2 Mo1 C6 C7 . . -89.95(13)
C1 Mo1 C6 C7 . . -115.69(14)
C10 Mo1 C6 C7 . . 115.94(18)
C3 Mo1 C6 C7 . . -107.22(14)
C5 Mo1 C6 C7 . . -149.89(13)
C8 Mo1 C6 C7 . . 38.25(12)
C9 Mo1 C6 C7 . . 78.46(13)
C4 Mo1 C6 C7 . . -148.27(12)
O1 Mo1 C6 C12 . . -127.28(16)
O2 Mo1 C6 C12 . . 130.54(16)
C2 Mo1 C6 C12 . . 33.37(18)
C1 Mo1 C6 C12 . . 7.63(17)
C7 Mo1 C6 C12 . . 123.3(2)
C10 Mo1 C6 C12 . . -120.7(2)
C3 Mo1 C6 C12 . . 16.1(2)
C5 Mo1 C6 C12 . . -26.57(18)
C8 Mo1 C6 C12 . . 161.6(2)
C9 Mo1 C6 C12 . . -158.2(2)
C4 Mo1 C6 C12 . . -24.9(2)
C10 C6 C7 C8 . . -3.2(2)
C12 C6 C7 C8 . . 173.5(2)
Mo1 C6 C7 C8 . . -66.90(14)
C10 C6 C7 Mo1 . . 63.74(14)
C12 C6 C7 Mo1 . . -119.5(2)
O1 Mo1 C7 C8 . . 6.30(17)
O2 Mo1 C7 C8 . . -60.66(13)
C2 Mo1 C7 C8 . . -152.27(14)
C6 Mo1 C7 C8 . . 113.99(19)
C1 Mo1 C7 C8 . . 171.50(14)
C10 Mo1 C7 C8 . . 75.95(14)
C3 Mo1 C7 C8 . . -141.40(14)
C5 Mo1 C7 C8 . . 147.93(13)
C9 Mo1 C7 C8 . . 35.06(13)
C4 Mo1 C7 C8 . . 171.41(14)
O1 Mo1 C7 C6 . . -107.69(13)
O2 Mo1 C7 C6 . . -174.65(12)
C2 Mo1 C7 C6 . . 93.74(13)
C1 Mo1 C7 C6 . . 57.51(13)
C10 Mo1 C7 C6 . . -38.04(12)
C3 Mo1 C7 C6 . . 104.61(14)
C5 Mo1 C7 C6 . . 33.94(15)
C8 Mo1 C7 C6 . . -113.99(19)
C9 Mo1 C7 C6 . . -78.93(13)
C4 Mo1 C7 C6 . . 57.4(2)
C6 C7 C8 C9 . . 2.0(2)
Mo1 C7 C8 C9 . . -62.35(16)
C6 C7 C8 Mo1 . . 64.37(14)
O1 Mo1 C8 C9 . . -56.30(14)
O2 Mo1 C8 C9 . . -123.32(14)
C2 Mo1 C8 C9 . . 153.97(13)
C6 Mo1 C8 C9 . . 79.57(14)
C1 Mo1 C8 C9 . . 108.95(14)
C7 Mo1 C8 C9 . . 119.12(19)
C10 Mo1 C8 C9 . . 36.36(13)
C3 Mo1 C8 C9 . . -164.06(15)
C5 Mo1 C8 C9 . . 65.78(19)
O1 Mo1 C8 C7 . . -175.42(13)
O2 Mo1 C8 C7 . . 117.57(13)
C2 Mo1 C8 C7 . . 34.86(17)
C6 Mo1 C8 C7 . . -39.55(13)
C1 Mo1 C8 C7 . . -10.16(17)
C10 Mo1 C8 C7 . . -82.75(14)
C3 Mo1 C8 C7 . . 76.8(2)
C5 Mo1 C8 C7 . . -53.3(2)
C9 Mo1 C8 C7 . . -119.12(19)
C7 C8 C9 C10 . . -0.1(3)
Mo1 C8 C9 C10 . . -60.21(15)
C7 C8 C9 Mo1 . . 60.14(15)
O1 Mo1 C9 C8 . . 122.93(14)
O2 Mo1 C9 C8 . . 55.62(13)
C2 Mo1 C9 C8 . . -52.9(2)
C6 Mo1 C9 C8 . . -79.51(14)
C1 Mo1 C9 C8 . . -96.18(15)
C7 Mo1 C9 C8 . . -36.36(13)
C10 Mo1 C9 C8 . . -118.64(19)
C5 Mo1 C9 C8 . . -140.58(13)
C4 Mo1 C9 C8 . . 179.09(13)
O1 Mo1 C9 C10 . . -118.43(13)
O2 Mo1 C9 C10 . . 174.27(13)
C2 Mo1 C9 C10 . . 65.7(2)
C6 Mo1 C9 C10 . . 39.13(13)
C1 Mo1 C9 C10 . . 22.46(17)
C7 Mo1 C9 C10 . . 82.28(14)
C5 Mo1 C9 C10 . . -21.94(16)
C8 Mo1 C9 C10 . . 118.64(19)
C4 Mo1 C9 C10 . . -62.27(18)
C8 C9 C10 C6 . . -1.9(2)
Mo1 C9 C10 C6 . . -64.08(14)
C8 C9 C10 Mo1 . . 62.15(16)
C7 C6 C10 C9 . . 3.2(2)
C12 C6 C10 C9 . . -173.64(19)
Mo1 C6 C10 C9 . . 66.86(15)
C7 C6 C10 Mo1 . . -63.70(14)
C12 C6 C10 Mo1 . . 119.5(2)
O1 Mo1 C10 C9 . . 60.26(13)
O2 Mo1 C10 C9 . . -7.77(17)
C2 Mo1 C10 C9 . . -148.67(13)
C6 Mo1 C10 C9 . . -114.96(19)
C1 Mo1 C10 C9 . . -162.24(13)
C7 Mo1 C10 C9 . . -76.87(14)
C3 Mo1 C10 C9 . . 163.19(15)
C5 Mo1 C10 C9 . . 161.47(14)
C8 Mo1 C10 C9 . . -35.44(13)
C4 Mo1 C10 C9 . . 140.28(13)
O1 Mo1 C10 C6 . . 175.22(12)
O2 Mo1 C10 C6 . . 107.18(13)
C2 Mo1 C10 C6 . . -33.71(16)
C1 Mo1 C10 C6 . . -47.29(13)
C7 Mo1 C10 C6 . . 38.08(12)
C3 Mo1 C10 C6 . . -81.86(19)
C5 Mo1 C10 C6 . . -83.57(13)
C8 Mo1 C10 C6 . . 79.51(14)
C9 Mo1 C10 C6 . . 114.96(19)
C4 Mo1 C10 C6 . . -104.76(13)
C2 C1 C11 C13 . . 117.9(2)
C5 C1 C11 C13 . . -58.1(3)
Mo1 C1 C11 C13 . . -152.36(16)
C2 C1 C11 C14 . . 2.1(3)
C5 C1 C11 C14 . . -173.9(2)
Mo1 C1 C11 C14 . . 91.9(2)
C2 C1 C11 C12 . . -119.4(2)
C5 C1 C11 C12 . . 64.5(3)
Mo1 C1 C11 C12 . . -29.7(2)
C10 C6 C12 C16 . . 6.5(3)
C7 C6 C12 C16 . . -169.6(2)
Mo1 C6 C12 C16 . . 97.7(2)
C10 C6 C12 C15 . . 122.3(2)
C7 C6 C12 C15 . . -53.8(3)
Mo1 C6 C12 C15 . . -146.47(17)
C10 C6 C12 C11 . . -115.6(2)
C7 C6 C12 C11 . . 68.2(3)
Mo1 C6 C12 C11 . . -24.4(2)
C1 C11 C12 C6 . . 30.3(2)
C13 C11 C12 C6 . . 149.24(19)
C14 C11 C12 C6 . . -89.5(2)
C1 C11 C12 C16 . . -89.5(2)
C13 C11 C12 C16 . . 29.4(3)
C14 C11 C12 C16 . . 150.66(19)
C1 C11 C12 C15 . . 150.16(19)
C13 C11 C12 C15 . . -91.0(2)
C14 C11 C12 C15 . . 30.3(3)
