#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003972.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_7003972
loop_
_publ_author_name
'Lemonnier, Jean-François'
'Kachmar, Ali'
'Floquet, Sébastien'
'Marrot, Jérôme'
'Rohmer, Marie-Madeleine'
'Bénard, Marc'
'Cadot, Emmanuel'
_publ_section_title
;
 Tuning the thermodynamic stability of oxothiomolybdenum wheels:
 crystal structures, studies in solution and DFT calculations
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              4565
_journal_paper_doi               10.1039/b801716f
_journal_year                    2008
_chemical_formula_sum            'C20 H86 Mo12 N2 O47 S12'
_chemical_formula_weight         2642.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.9056(4)
_cell_length_b                   12.2302(4)
_cell_length_c                   20.4212(6)
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.47
_cell_volume                     4253.0(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77723
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  0.7884
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         13007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0761P)²+6.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                9887
_reflns_number_total             13007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801716f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7003972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.34151(3) 0.7500 0.53787(3) 0.02557(11) Uani 1 2 d S . .
Mo2 Mo 0.43938(3) 0.7500 0.45264(3) 0.02495(11) Uani 1 2 d S . .
Mo3 Mo 0.60459(3) 0.7500 0.40321(3) 0.02742(11) Uani 1 2 d S . .
Mo4 Mo 0.75811(3) 0.7500 0.38963(3) 0.02943(12) Uani 1 2 d S . .
Mo5 Mo 0.94390(3) 0.7500 0.48370(3) 0.03196(13) Uani 1 2 d S . .
Mo6 Mo 1.02472(3) 0.7500 0.62694(3) 0.03032(12) Uani 1 2 d S . .
Mo7 Mo 1.03158(3) 0.7500 0.79224(3) 0.03256(13) Uani 1 2 d S . .
Mo8 Mo 1.00009(3) 0.7500 0.91777(3) 0.03430(13) Uani 1 2 d S . .
Mo9 Mo 0.84980(4) 0.7500 0.97754(3) 0.04094(15) Uani 1 2 d S . .
Mo10 Mo 0.68425(4) 0.7500 0.93362(3) 0.04336(16) Uani 1 2 d S . .
Mo11 Mo 0.50040(4) 0.7500 0.82817(3) 0.03700(14) Uani 1 2 d S . .
Mo12 Mo 0.37443(3) 0.7500 0.70509(3) 0.02902(12) Uani 1 2 d S . .
S1 S 0.39419(7) 0.59877(9) 0.49877(6) 0.0309(2) Uani 1 1 d . . .
S2 S 0.68757(8) 0.60209(10) 0.41039(8) 0.0431(3) Uani 1 1 d . . .
S3 S 0.97379(7) 0.60131(10) 0.55811(7) 0.0355(2) Uani 1 1 d . . .
S4 S 1.00864(8) 0.59941(11) 0.85183(7) 0.0394(3) Uani 1 1 d . . .
S5 S 0.76595(8) 0.60381(14) 0.93849(8) 0.0490(3) Uani 1 1 d . . .
S6 S 0.44963(8) 0.60226(11) 0.75816(7) 0.0383(3) Uani 1 1 d . . .
O1 O 0.2490(3) 0.7500 0.4855(3) 0.0413(12) Uani 1 2 d S . .
O2 O 0.3762(3) 0.7500 0.3721(3) 0.0408(12) Uani 1 2 d S . .
O3 O 0.5532(3) 0.7500 0.3190(3) 0.0561(16) Uani 1 2 d S . .
O4 O 0.7363(4) 0.7500 0.3040(3) 0.0592(17) Uani 1 2 d S . .
O5 O 1.0177(3) 0.7500 0.4492(3) 0.0505(14) Uani 1 2 d S . .
O6 O 1.1210(3) 0.7500 0.6342(3) 0.0442(12) Uani 1 2 d S . .
O7 O 1.1300(3) 0.7500 0.8174(3) 0.0520(14) Uani 1 2 d S . .
O8 O 1.0895(3) 0.7500 0.9777(3) 0.0557(16) Uani 1 2 d S . .
O9 O 0.8669(4) 0.7500 1.0624(3) 0.0573(16) Uani 1 2 d S . .
O10 O 0.6632(4) 0.7500 1.0080(3) 0.069(2) Uani 1 2 d S . .
O11 O 0.4546(4) 0.7500 0.8881(3) 0.0569(16) Uani 1 2 d S . .
O12 O 0.3003(3) 0.7500 0.7381(3) 0.0414(12) Uani 1 2 d S . .
O13 O 0.32582(18) 0.6517(2) 0.61764(17) 0.0288(6) Uani 1 1 d . . .
O14 O 0.52799(18) 0.6523(3) 0.43691(17) 0.0305(6) Uani 1 1 d . . .
O15 O 0.85928(19) 0.6516(3) 0.41466(18) 0.0353(7) Uani 1 1 d . . .
O16 O 1.0106(2) 0.6543(3) 0.70480(18) 0.0395(8) Uani 1 1 d . . .
O17 O 0.9411(2) 0.6498(3) 0.96994(17) 0.0401(8) Uani 1 1 d . . .
O18 O 0.5991(2) 0.6541(4) 0.8662(2) 0.0519(10) Uani 1 1 d . . .
O19 O 0.4588(2) 0.7500 0.6297(2) 0.0259(8) Uani 1 2 d S . .
O20 O 0.5318(2) 0.7500 0.5602(2) 0.0299(9) Uani 1 2 d S . .
O21 O 0.6622(3) 0.7500 0.5274(3) 0.0404(12) Uani 1 2 d S . .
O22 O 0.8221(3) 0.7500 0.5149(3) 0.0372(11) Uani 1 2 d S . .
O23 O 0.8873(3) 0.7500 0.7511(3) 0.0397(11) Uani 1 2 d S . .
O24 O 0.8697(3) 0.7500 0.8548(2) 0.0336(10) Uani 1 2 d S . .
C1 C 0.5256(3) 0.7500 0.6198(3) 0.0246(11) Uani 1 2 d S . .
C2 C 0.6021(3) 0.7500 0.6769(3) 0.0258(11) Uani 1 2 d S . .
C3 C 0.6392(3) 0.6494(4) 0.6972(2) 0.0296(9) Uani 1 1 d . . .
C4 C 0.7185(3) 0.6495(4) 0.7375(2) 0.0309(9) Uani 1 1 d . . .
C5 C 0.7563(4) 0.7500 0.7552(3) 0.0287(12) Uani 1 2 d S . .
C6 C 0.8441(4) 0.7500 0.7902(3) 0.0338(14) Uani 1 2 d S . .
C7 C 0.5965(3) 0.5435(4) 0.6708(3) 0.0406(11) Uani 1 1 d . . .
H7A H 0.5455 0.5596 0.6394 0.061 Uiso 1 1 calc R . .
H7B H 0.5908 0.5018 0.7089 0.061 Uiso 1 1 calc R . .
H7C H 0.6261 0.5020 0.6475 0.061 Uiso 1 1 calc R . .
C8 C 0.7620(3) 0.5439(4) 0.7574(3) 0.0464(13) Uani 1 1 d . . .
H8A H 0.8167 0.5587 0.7790 0.070 Uiso 1 1 calc R . .
H8B H 0.7555 0.5000 0.7171 0.070 Uiso 1 1 calc R . .
H8C H 0.7415 0.5052 0.7891 0.070 Uiso 1 1 calc R . .
N N 0.2525(3) 0.4868(5) 0.8314(3) 0.0617(14) Uani 1 1 d . . .
C9 C 0.2134(6) 0.5201(8) 0.7584(4) 0.095(3) Uani 1 1 d . . .
H9A H 0.1890 0.4575 0.7320 0.143 Uiso 1 1 calc R . .
H9B H 0.2519 0.5497 0.7394 0.143 Uiso 1 1 calc R . .
H9C H 0.1743 0.5745 0.7568 0.143 Uiso 1 1 calc R . .
C10 C 0.2952(9) 0.5831(9) 0.8680(6) 0.148(6) Uani 1 1 d . . .
H10A H 0.2759 0.6016 0.9055 0.223 Uiso 1 1 calc R . .
H10B H 0.2873 0.6437 0.8367 0.223 Uiso 1 1 calc R . .
H10C H 0.3502 0.5667 0.8855 0.223 Uiso 1 1 calc R . .
C11 C 0.3199(7) 0.4126(11) 0.8357(7) 0.136(5) Uani 1 1 d . . .
H11A H 0.3475 0.3971 0.8831 0.203 Uiso 1 1 calc R . .
H11B H 0.3549 0.4473 0.8148 0.203 Uiso 1 1 calc R . .
H11C H 0.3007 0.3456 0.8119 0.203 Uiso 1 1 calc R . .
C12 C 0.1961(6) 0.4359(14) 0.8577(6) 0.155(7) Uani 1 1 d . . .
H12A H 0.2218 0.4089 0.9033 0.233 Uiso 1 1 calc R . .
H12B H 0.1719 0.3761 0.8283 0.233 Uiso 1 1 calc R . .
H12C H 0.1568 0.4882 0.8593 0.233 Uiso 1 1 calc R . .
O1W O 0.8401(2) 0.4373(4) 0.4488(3) 0.0637(13) Uani 1 1 d . . .
O2W O 0.9094(3) 0.4377(4) 0.9247(3) 0.0635(12) Uani 1 1 d . . .
O3W O 0.9895(4) 0.4355(4) 0.7070(3) 0.0812(16) Uani 1 1 d . . .
O4W O 0.9088(5) 0.7500 0.2860(4) 0.086(3) Uani 1 2 d S . .
O5W O 0.7989(4) 0.6309(8) 0.6119(4) 0.086(3) Uani 0.75 1 d P . .
O6W O 0.6074(4) 0.4396(6) 0.8621(4) 0.121(3) Uani 1 1 d . . .
O7W O 0.2105(7) 0.7500 0.3119(10) 0.205(9) Uani 1 2 d S . .
O8W O 0.9066(6) 0.3556(8) 0.7942(5) 0.066(3) Uani 0.50 1 d P . .
O9W O 0.1502(6) 0.5853(9) 0.3959(6) 0.076(3) Uani 0.50 1 d P . .
O10W O 0.9880(6) 0.3339(9) 0.8375(6) 0.077(3) Uani 0.50 1 d P . .
O11W O 0.3749(15) 0.7500 0.2266(9) 0.126(8) Uani 0.50 2 d SP . .
O12W O 0.7868(11) 0.5464(18) 0.5675(11) 0.071(6) Uani 0.25 1 d P . .
O13W O 0.5405(17) 0.704(2) 0.1772(14) 0.096(9) Uani 0.25 1 d P . .
O14W O 0.495(3) 0.7500 0.1765(14) 0.093(13) Uani 0.25 2 d SP . .
O15W O 0.737(3) 0.2500 0.998(3) 0.15(2) Uani 0.25 2 d SP . .
O16W O 0.7541(10) 0.3400(14) 0.905(3) 0.24(3) Uani 0.25 1 d P . .
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'
N N 0.0061 0.0033 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O13 98.73(17) . . ?
O1 Mo1 O13 98.73(17) . 4_575 ?
O13 Mo1 O13 69.41(17) . 4_575 ?
O1 Mo1 S1 101.95(11) . 4_575 ?
O13 Mo1 S1 151.88(9) . 4_575 ?
O13 Mo1 S1 88.67(9) 4_575 4_575 ?
O1 Mo1 S1 101.95(11) . . ?
O13 Mo1 S1 88.67(9) . . ?
O13 Mo1 S1 151.88(9) 4_575 . ?
S1 Mo1 S1 105.29(6) 4_575 . ?
O1 Mo1 O19 168.0(2) . . ?
O13 Mo1 O19 71.52(12) . . ?
O13 Mo1 O19 71.52(12) 4_575 . ?
S1 Mo1 O19 85.21(7) 4_575 . ?
S1 Mo1 O19 85.21(7) . . ?
O1 Mo1 Mo2 106.64(19) . . ?
O13 Mo1 Mo2 136.94(8) . . ?
O13 Mo1 Mo2 136.94(8) 4_575 . ?
S1 Mo1 Mo2 52.72(3) 4_575 . ?
S1 Mo1 Mo2 52.72(3) . . ?
O19 Mo1 Mo2 85.39(10) . . ?
O2 Mo2 O14 99.37(17) . 4_575 ?
O2 Mo2 O14 99.36(17) . . ?
O14 Mo2 O14 69.80(17) 4_575 . ?
O2 Mo2 O20 176.7(2) . . ?
O14 Mo2 O20 77.93(13) 4_575 . ?
O14 Mo2 O20 77.93(13) . . ?
O2 Mo2 S1 100.51(11) . . ?
O14 Mo2 S1 153.01(9) 4_575 . ?
O14 Mo2 S1 89.04(9) . . ?
O20 Mo2 S1 81.47(7) . . ?
O2 Mo2 S1 100.51(11) . 4_575 ?
O14 Mo2 S1 89.03(9) 4_575 4_575 ?
O14 Mo2 S1 153.01(9) . 4_575 ?
O20 Mo2 S1 81.47(7) . 4_575 ?
S1 Mo2 S1 105.01(6) . 4_575 ?
O2 Mo2 Mo1 104.14(18) . . ?
O14 Mo2 Mo1 137.71(9) 4_575 . ?
O14 Mo2 Mo1 137.71(9) . . ?
O20 Mo2 Mo1 79.18(11) . . ?
S1 Mo2 Mo1 52.58(3) . . ?
S1 Mo2 Mo1 52.58(3) 4_575 . ?
O3 Mo3 O14 97.43(19) . . ?
O3 Mo3 O14 97.43(19) . 4_575 ?
O14 Mo3 O14 69.77(17) . 4_575 ?
O3 Mo3 S2 101.68(13) . . ?
O14 Mo3 S2 90.34(9) . . ?
O14 Mo3 S2 154.05(10) 4_575 . ?
O3 Mo3 S2 101.68(13) . 4_575 ?
O14 Mo3 S2 154.05(10) . 4_575 ?
O14 Mo3 S2 90.34(9) 4_575 4_575 ?
S2 Mo3 S2 102.68(6) . 4_575 ?
O3 Mo3 O21 172.5(2) . . ?
O14 Mo3 O21 76.47(13) . . ?
O14 Mo3 O21 76.46(13) 4_575 . ?
S2 Mo3 O21 82.91(8) . . ?
S2 Mo3 O21 82.91(8) 4_575 . ?
O3 Mo3 Mo4 98.1(2) . . ?
O14 Mo3 Mo4 141.62(9) . . ?
O14 Mo3 Mo4 141.62(9) 4_575 . ?
S2 Mo3 Mo4 52.15(3) . . ?
S2 Mo3 Mo4 52.15(3) 4_575 . ?
O21 Mo3 Mo4 89.45(11) . . ?
O4 Mo4 O15 99.17(19) . . ?
O4 Mo4 O15 99.18(19) . 4_575 ?
O15 Mo4 O15 69.85(19) . 4_575 ?
O4 Mo4 S2 103.13(13) . . ?
O15 Mo4 S2 89.20(10) . . ?
O15 Mo4 S2 151.55(10) 4_575 . ?
O4 Mo4 S2 103.13(13) . 4_575 ?
O15 Mo4 S2 151.55(10) . 4_575 ?
O15 Mo4 S2 89.21(10) 4_575 4_575 ?
S2 Mo4 S2 102.52(6) . 4_575 ?
O4 Mo4 O22 166.5(2) . . ?
O15 Mo4 O22 69.98(13) . . ?
O15 Mo4 O22 69.98(13) 4_575 . ?
S2 Mo4 O22 85.11(8) . . ?
S2 Mo4 O22 85.11(8) 4_575 . ?
O4 Mo4 Mo3 100.5(2) . . ?
O15 Mo4 Mo3 139.62(10) . . ?
O15 Mo4 Mo3 139.63(10) 4_575 . ?
S2 Mo4 Mo3 52.07(3) . . ?
S2 Mo4 Mo3 52.07(3) 4_575 . ?
O22 Mo4 Mo3 92.98(11) . . ?
O5 Mo5 O15 102.48(19) . 4_575 ?
O5 Mo5 O15 102.48(19) . . ?
O15 Mo5 O15 69.9(2) 4_575 . ?
O5 Mo5 S3 102.86(13) . . ?
O15 Mo5 S3 149.31(9) 4_575 . ?
O15 Mo5 S3 87.88(10) . . ?
O5 Mo5 S3 102.86(13) . 4_575 ?
O15 Mo5 S3 87.89(11) 4_575 4_575 ?
O15 Mo5 S3 149.31(9) . 4_575 ?
S3 Mo5 S3 103.00(7) . 4_575 ?
O5 Mo5 O22 170.7(2) . . ?
O15 Mo5 O22 70.10(13) 4_575 . ?
O15 Mo5 O22 70.10(13) . . ?
S3 Mo5 O22 82.75(8) . . ?
S3 Mo5 O22 82.75(8) 4_575 . ?
O5 Mo5 Mo6 102.5(2) . . ?
O15 Mo5 Mo6 136.47(10) 4_575 . ?
O15 Mo5 Mo6 136.47(10) . . ?
S3 Mo5 Mo6 51.99(3) . . ?
S3 Mo5 Mo6 51.99(3) 4_575 . ?
O22 Mo5 Mo6 86.75(12) . . ?
O6 Mo6 O16 107.44(19) . . ?
O6 Mo6 O16 107.44(19) . 4_575 ?
O16 Mo6 O16 69.6(2) . 4_575 ?
O6 Mo6 S3 104.76(12) . 4_575 ?
O16 Mo6 S3 143.28(11) . 4_575 ?
O16 Mo6 S3 84.39(10) 4_575 4_575 ?
O6 Mo6 S3 104.76(12) . . ?
O16 Mo6 S3 84.39(10) . . ?
O16 Mo6 S3 143.28(11) 4_575 . ?
S3 Mo6 S3 104.05(7) 4_575 . ?
O6 Mo6 Mo5 105.9(2) . . ?
O16 Mo6 Mo5 130.82(11) . . ?
O16 Mo6 Mo5 130.82(11) 4_575 . ?
S3 Mo6 Mo5 52.53(3) 4_575 . ?
S3 Mo6 Mo5 52.53(3) . . ?
O7 Mo7 O16 99.1(2) . 4_575 ?
O7 Mo7 O16 99.1(2) . . ?
O16 Mo7 O16 68.9(2) 4_575 . ?
O7 Mo7 S4 100.35(14) . 4_575 ?
O16 Mo7 S4 89.37(10) 4_575 4_575 ?
O16 Mo7 S4 152.83(11) . 4_575 ?
O7 Mo7 S4 100.35(14) . . ?
O16 Mo7 S4 152.83(11) 4_575 . ?
O16 Mo7 S4 89.37(10) . . ?
S4 Mo7 S4 105.54(7) 4_575 . ?
O7 Mo7 O23 178.0(3) . . ?
O16 Mo7 O23 79.26(14) 4_575 . ?
O16 Mo7 O23 79.26(14) . . ?
S4 Mo7 O23 80.85(8) 4_575 . ?
S4 Mo7 O23 80.85(8) . . ?
O7 Mo7 Mo8 102.2(2) . . ?
O16 Mo7 Mo8 139.30(10) 4_575 . ?
O16 Mo7 Mo8 139.30(10) . . ?
S4 Mo7 Mo8 52.94(4) 4_575 . ?
S4 Mo7 Mo8 52.94(4) . . ?
O23 Mo7 Mo8 79.88(12) . . ?
O8 Mo8 O17 98.3(2) . 4_575 ?
O8 Mo8 O17 98.3(2) . . ?
O17 Mo8 O17 71.1(2) 4_575 . ?
O8 Mo8 O24 168.7(3) . . ?
O17 Mo8 O24 72.61(13) 4_575 . ?
O17 Mo8 O24 72.60(13) . . ?
O8 Mo8 S4 101.74(13) . 4_575 ?
O17 Mo8 S4 88.00(11) 4_575 4_575 ?
O17 Mo8 S4 152.86(11) . 4_575 ?
O24 Mo8 S4 84.99(8) . 4_575 ?
O8 Mo8 S4 101.74(13) . . ?
O17 Mo8 S4 152.86(11) 4_575 . ?
O17 Mo8 S4 88.00(11) . . ?
O24 Mo8 S4 84.99(8) . . ?
S4 Mo8 S4 105.46(7) 4_575 . ?
O8 Mo8 Mo7 104.5(2) . . ?
O17 Mo8 Mo7 137.67(10) 4_575 . ?
O17 Mo8 Mo7 137.66(10) . . ?
O24 Mo8 Mo7 86.82(12) . . ?
S4 Mo8 Mo7 52.90(3) 4_575 . ?
S4 Mo8 Mo7 52.90(3) . . ?
O9 Mo9 O17 100.43(19) . . ?
O9 Mo9 O17 100.4(2) . 4_575 ?
O17 Mo9 O17 71.9(2) . 4_575 ?
O9 Mo9 S5 104.48(13) . 4_575 ?
O17 Mo9 S5 150.28(11) . 4_575 ?
O17 Mo9 S5 87.75(11) 4_575 4_575 ?
O9 Mo9 S5 104.48(14) . . ?
O17 Mo9 S5 87.74(11) . . ?
O17 Mo9 S5 150.27(11) 4_575 . ?
S5 Mo9 S5 101.29(8) 4_575 . ?
O9 Mo9 Mo10 99.7(2) . . ?
O17 Mo9 Mo10 138.36(11) . . ?
O17 Mo9 Mo10 138.36(10) 4_575 . ?
S5 Mo9 Mo10 51.94(4) 4_575 . ?
S5 Mo9 Mo10 51.94(4) . . ?
O10 Mo10 O18 106.1(2) . 4_575 ?
O10 Mo10 O18 106.1(2) . . ?
O18 Mo10 O18 68.9(2) 4_575 . ?
O10 Mo10 S5 106.27(15) . 4_575 ?
O18 Mo10 S5 85.17(12) 4_575 4_575 ?
O18 Mo10 S5 142.96(13) . 4_575 ?
O10 Mo10 S5 106.27(15) . . ?
O18 Mo10 S5 142.95(13) 4_575 . ?
O18 Mo10 S5 85.17(12) . . ?
S5 Mo10 S5 102.49(8) 4_575 . ?
O10 Mo10 Mo9 102.8(2) . . ?
O18 Mo10 Mo9 134.12(12) 4_575 . ?
O18 Mo10 Mo9 134.12(12) . . ?
S5 Mo10 Mo9 52.57(4) 4_575 . ?
S5 Mo10 Mo9 52.57(4) . . ?
O11 Mo11 O18 106.4(2) . . ?
O11 Mo11 O18 106.4(2) . 4_575 ?
O18 Mo11 O18 69.3(2) . 4_575 ?
O11 Mo11 S6 105.36(14) . 4_575 ?
O18 Mo11 S6 143.65(13) . 4_575 ?
O18 Mo11 S6 85.16(12) 4_575 4_575 ?
O11 Mo11 S6 105.37(14) . . ?
O18 Mo11 S6 85.16(13) . . ?
O18 Mo11 S6 143.65(13) 4_575 . ?
S6 Mo11 S6 102.98(7) 4_575 . ?
O11 Mo11 Mo12 102.4(2) . . ?
O18 Mo11 Mo12 133.94(12) . . ?
O18 Mo11 Mo12 133.95(12) 4_575 . ?
S6 Mo11 Mo12 52.61(3) 4_575 . ?
S6 Mo11 Mo12 52.61(3) . . ?
O12 Mo12 O13 99.87(18) . 4_575 ?
O12 Mo12 O13 99.87(18) . . ?
O13 Mo12 O13 69.69(17) 4_575 . ?
O12 Mo12 S6 103.39(12) . 4_575 ?
O13 Mo12 S6 88.81(9) 4_575 4_575 ?
O13 Mo12 S6 150.68(9) . 4_575 ?
O12 Mo12 S6 103.40(12) . . ?
O13 Mo12 S6 150.68(9) 4_575 . ?
O13 Mo12 S6 88.81(9) . . ?
S6 Mo12 S6 102.74(7) 4_575 . ?
O12 Mo12 O19 166.3(2) . . ?
O13 Mo12 O19 69.09(11) 4_575 . ?
O13 Mo12 O19 69.08(11) . . ?
S6 Mo12 O19 84.98(7) 4_575 . ?
S6 Mo12 O19 84.98(7) . . ?
O12 Mo12 Mo11 99.06(19) . . ?
O13 Mo12 Mo11 139.96(9) 4_575 . ?
O13 Mo12 Mo11 139.96(9) . . ?
S6 Mo12 Mo11 52.48(4) 4_575 . ?
S6 Mo12 Mo11 52.48(4) . . ?
O19 Mo12 Mo11 94.66(10) . . ?
Mo1 S1 Mo2 74.70(4) . . ?
Mo3 S2 Mo4 75.78(4) . . ?
Mo6 S3 Mo5 75.48(4) . . ?
Mo7 S4 Mo8 74.15(4) . . ?
Mo10 S5 Mo9 75.50(5) . . ?
Mo11 S6 Mo12 74.91(4) . . ?
Mo12 O13 Mo1 102.13(13) . . ?
Mo2 O14 Mo3 109.29(14) . . ?
Mo5 O15 Mo4 102.93(14) . . ?
Mo6 O16 Mo7 108.22(16) . . ?
Mo9 O17 Mo8 102.86(16) . . ?
Mo11 O18 Mo10 107.3(2) . . ?
C1 O19 Mo1 121.8(4) . . ?
C1 O19 Mo12 152.2(4) . . ?
Mo1 O19 Mo12 85.94(13) . . ?
C1 O20 Mo2 132.2(4) . . ?
Mo5 O22 Mo4 84.01(15) . . ?
C6 O23 Mo7 124.4(4) . . ?
C6 O24 Mo8 124.5(4) . . ?
O20 C1 O19 121.4(5) . . ?
O20 C1 C2 115.0(5) . . ?
O19 C1 C2 123.6(5) . . ?
C3 C2 C3 123.2(6) 4_575 . ?
C3 C2 C1 117.8(3) 4_575 . ?
C3 C2 C1 117.8(3) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 C7 120.3(4) . . ?
C4 C3 C7 121.1(4) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 C8 121.3(4) . . ?
C3 C4 C8 120.3(4) . . ?
C4 C5 C4 123.4(6) 4_575 . ?
C4 C5 C6 118.2(3) 4_575 . ?
C4 C5 C6 118.2(3) . . ?
O24 C6 O23 124.4(6) . . ?
O24 C6 C5 118.9(6) . . ?
O23 C6 C5 116.7(6) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 N C10 118.4(10) . . ?
C12 N C11 111.5(10) . . ?
C10 N C11 99.9(9) . . ?
C12 N C9 109.2(7) . . ?
C10 N C9 107.2(7) . . ?
C11 N C9 110.1(8) . . ?
N C9 H9A 109.5 . . ?
N C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N C10 H10A 109.5 . . ?
N C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N C11 H11A 109.5 . . ?
N C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N C12 H12A 109.5 . . ?
N C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O14W O13W O13W 55(3) . 4_575 ?
O13W O14W O13W 69(6) . 4_575 ?
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 1.670(5) . ?
Mo1 O13 2.112(3) . ?
Mo1 O13 2.113(3) 4_575 ?
Mo1 S1 2.3268(12) 4_575 ?
Mo1 S1 2.3268(12) . ?
Mo1 O19 2.343(4) . ?
Mo1 Mo2 2.8260(7) . ?
Mo2 O2 1.683(5) . ?
Mo2 O14 2.089(3) 4_575 ?
Mo2 O14 2.089(3) . ?
Mo2 O20 2.305(4) . ?
Mo2 S1 2.3311(12) . ?
Mo2 S1 2.3311(12) 4_575 ?
Mo3 O3 1.681(6) . ?
Mo3 O14 2.090(3) . ?
Mo3 O14 2.090(3) 4_575 ?
Mo3 S2 2.3167(13) . ?
Mo3 S2 2.3167(13) 4_575 ?
Mo3 O21 2.424(5) . ?
Mo3 Mo4 2.8469(7) . ?
Mo4 O4 1.670(6) . ?
Mo4 O15 2.102(3) . ?
Mo4 O15 2.102(3) 4_575 ?
Mo4 S2 2.3191(13) . ?
Mo4 S2 2.3192(13) 4_575 ?
Mo4 O22 2.458(5) . ?
Mo5 O5 1.678(5) . ?
Mo5 O15 2.100(3) 4_575 ?
Mo5 O15 2.100(3) . ?
Mo5 S3 2.3237(13) . ?
Mo5 S3 2.3237(13) 4_575 ?
Mo5 O22 2.454(5) . ?
Mo5 Mo6 2.8344(8) . ?
Mo6 O6 1.683(5) . ?
Mo6 O16 2.052(4) . ?
Mo6 O16 2.052(4) 4_575 ?
Mo6 S3 2.3069(13) 4_575 ?
Mo6 S3 2.3070(13) . ?
Mo7 O7 1.676(5) . ?
Mo7 O16 2.070(4) 4_575 ?
Mo7 O16 2.070(4) . ?
Mo7 S4 2.3132(13) 4_575 ?
Mo7 S4 2.3132(13) . ?
Mo7 O23 2.458(5) . ?
Mo7 Mo8 2.7899(9) . ?
Mo8 O8 1.689(5) . ?
Mo8 O17 2.108(4) 4_575 ?
Mo8 O17 2.108(4) . ?
Mo8 O24 2.291(5) . ?
Mo8 S4 2.3144(14) 4_575 ?
Mo8 S4 2.3144(14) . ?
Mo9 O9 1.664(6) . ?
Mo9 O17 2.087(4) . ?
Mo9 O17 2.087(4) 4_575 ?
Mo9 S5 2.3122(16) 4_575 ?
Mo9 S5 2.3122(16) . ?
Mo9 Mo10 2.8192(9) . ?
Mo10 O10 1.675(6) . ?
Mo10 O18 2.073(4) 4_575 ?
Mo10 O18 2.073(4) . ?
Mo10 S5 2.2927(17) 4_575 ?
Mo10 S5 2.2928(17) . ?
Mo11 O11 1.670(6) . ?
Mo11 O18 2.063(4) . ?
Mo11 O18 2.063(4) 4_575 ?
Mo11 S6 2.3090(14) 4_575 ?
Mo11 S6 2.3091(14) . ?
Mo11 Mo12 2.8107(9) . ?
Mo12 O12 1.664(5) . ?
Mo12 O13 2.105(3) 4_575 ?
Mo12 O13 2.105(3) . ?
Mo12 S6 2.3130(13) 4_575 ?
Mo12 S6 2.3130(13) . ?
Mo12 O19 2.468(4) . ?
O19 C1 1.273(7) . ?
O20 C1 1.257(7) . ?
O23 C6 1.271(8) . ?
O24 C6 1.256(8) . ?
C1 C2 1.499(8) . ?
C2 C3 1.399(5) 4_575 ?
C2 C3 1.399(5) . ?
C3 C4 1.403(6) . ?
C3 C7 1.516(6) . ?
C4 C5 1.395(6) . ?
C4 C8 1.499(7) . ?
C5 C4 1.395(6) 4_575 ?
C5 C6 1.513(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N C12 1.424(11) . ?
N C10 1.476(12) . ?
N C11 1.491(12) . ?
N C9 1.496(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O5W O12W 1.35(2) . ?
O8W O10W 1.476(14) . ?
O13W O14W 0.98(4) . ?
O13W O13W 1.11(5) 4_575 ?
O14W O13W 0.98(4) 4_575 ?
