#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:27 +0100 (jue 24 de mar de 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505079.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_4505079
loop_
_publ_author_name
'Liu, Cai-Ming'
'Huang, Yong-Hong'
'Zhang, De-Qing'
'Gao, Song'
'Jiang, Feng-Chi'
'Zhang, Jian-Ying'
'Zhu, Dao-Ben'
_publ_section_title
;
 Bis(ethylenedithio)tetrathiafulvalene Radical Salts with Anderson Type
 Heteropolymolybdates Containing Tris(alkoxo) Ligands
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1531
_journal_paper_doi               10.1021/cg050004l
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C60 H58 Mn Mo6 O31 S40'
_chemical_formula_weight         3188.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.53(3)
_cell_angle_beta                 100.79(3)
_cell_angle_gamma                99.37(3)
_cell_formula_units_Z            1
_cell_length_a                   9.427(2)
_cell_length_b                   12.546(3)
_cell_length_c                   22.514(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2527.4(11)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXL (Siemens, 1994)'
_computing_publication_material  'SHELXL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.3418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16250
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  1.2013
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_meas      Empirical
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             1583
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.00322(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.675
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         10957
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.675
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0487
_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)+(0.0654P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3845
_reflns_number_total             10957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050004lsi20050106_030312.cif
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'PSI scan'
changed to 'psi-scan' 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_original_cell_volume        2527.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn -1.0000 0.5000 0.0000 0.0133(5) Uani 1 2 d S
Mo1 Mo -1.00500(10) 0.34998(8) 0.10924(4) 0.0227(3) Uani 1 1 d .
Mo2 Mo -1.10740(10) 0.59315(8) 0.12847(4) 0.0217(3) Uani 1 1 d .
Mo3 Mo -1.11084(10) 0.74052(8) 0.01732(4) 0.0221(3) Uani 1 1 d .
S1 S -0.3248(3) 0.9734(2) 0.74812(12) 0.0235(7) Uani 1 1 d .
S2 S -0.0355(3) 0.8405(2) 0.72451(13) 0.0292(7) Uani 1 1 d .
S3 S -0.4176(3) 0.9187(2) 0.61170(11) 0.0205(6) Uani 1 1 d .
S4 S -0.1746(3) 0.8068(2) 0.59374(12) 0.0225(7) Uani 1 1 d .
S5 S -0.5640(3) 0.8475(2) 0.46729(12) 0.0219(7) Uani 1 1 d .
S6 S -0.3296(3) 0.7274(2) 0.44754(12) 0.0215(6) Uani 1 1 d .
S7 S -0.7326(3) 0.7864(2) 0.33997(13) 0.0267(7) Uani 1 1 d .
S8 S -0.4555(3) 0.6382(2) 0.31543(12) 0.0243(7) Uani 1 1 d .
S9 S -1.1654(3) 0.5648(2) 0.65378(12) 0.0266(7) Uani 1 1 d .
S10 S -0.8823(3) 0.4252(2) 0.63299(12) 0.0244(7) Uani 1 1 d .
S11 S -1.3034(3) 0.4553(2) 0.52690(12) 0.0228(7) Uani 1 1 d .
S12 S -1.0665(3) 0.3388(2) 0.50679(12) 0.0213(6) Uani 1 1 d .
S13 S -1.4559(3) 0.3813(2) 0.38183(12) 0.0212(6) Uani 1 1 d .
S14 S -1.2254(3) 0.2580(2) 0.36304(11) 0.0199(6) Uani 1 1 d .
S15 S -1.5997(3) 0.3429(2) 0.24946(12) 0.0217(6) Uani 1 1 d .
S16 S -1.3208(3) 0.1962(2) 0.22886(12) 0.0246(7) Uani 1 1 d .
S17 S -1.0781(3) -0.1749(2) 0.28499(12) 0.0265(7) Uani 1 1 d .
S18 S -1.3566(3) -0.0286(2) 0.30982(12) 0.0243(7) Uani 1 1 d .
S19 S -0.9626(3) -0.0983(2) 0.41815(12) 0.0217(6) Uani 1 1 d .
S20 S -1.1948(3) 0.0237(2) 0.43821(12) 0.0204(6) Uani 1 1 d .
C1 C -0.1441(11) 0.9987(8) 0.7956(4) 0.022(3) Uani 1 1 d .
H1A H -0.0798 1.0528 0.7814 0.027 Uiso 1 1 calc R
H1B H -0.1473 1.0296 0.8376 0.027 Uiso 1 1 calc R
C2 C -0.0793(12) 0.8946(9) 0.7951(5) 0.034(3) Uani 1 1 d .
H2A H -0.1493 0.8381 0.8049 0.041 Uiso 1 1 calc R
H2B H 0.0095 0.9108 0.8275 0.041 Uiso 1 1 calc R
C3 C -0.2922(10) 0.9103(8) 0.6790(4) 0.015(2) Uani 1 1 d .
C4 C -0.1798(11) 0.8610(9) 0.6705(5) 0.021(3) Uani 1 1 d .
C5 C -0.3401(11) 0.8420(8) 0.5614(5) 0.018(2) Uani 1 1 d .
C6 C -0.4054(10) 0.8078(9) 0.4990(5) 0.020(3) Uani 1 1 d .
C7 C -0.5791(10) 0.7740(8) 0.3923(4) 0.017(2) Uani 1 1 d .
C8 C -0.4709(10) 0.7196(9) 0.3834(4) 0.019(3) Uani 1 1 d .
C9 C -0.6887(11) 0.7330(8) 0.2683(4) 0.022(3) Uani 1 1 d .
H9A H -0.7758 0.7217 0.2355 0.026 Uiso 1 1 calc R
H9B H -0.6134 0.7876 0.2601 0.026 Uiso 1 1 calc R
C10 C -0.6342(10) 0.6249(8) 0.2667(4) 0.021(3) Uani 1 1 d .
H10A H -0.6308 0.5950 0.2245 0.025 Uiso 1 1 calc R
H10B H -0.7046 0.5726 0.2792 0.025 Uiso 1 1 calc R
C11 C -1.0075(10) 0.5597(8) 0.7113(4) 0.020(2) Uani 1 1 d .
H11A H -0.9286 0.6202 0.7119 0.024 Uiso 1 1 calc R
H11B H -1.0328 0.5714 0.7514 0.024 Uiso 1 1 calc R
C12 C -0.9503(11) 0.4536(9) 0.7025(4) 0.025(3) Uani 1 1 d .
H12A H -1.0290 0.3928 0.7019 0.031 Uiso 1 1 calc R
H12B H -0.8715 0.4569 0.7377 0.031 Uiso 1 1 calc R
C13 C -1.1522(10) 0.4745(8) 0.5883(4) 0.014(2) Uani 1 1 d .
C14 C -1.0403(10) 0.4225(8) 0.5801(4) 0.017(2) Uani 1 1 d .
C15 C -1.2295(10) 0.3730(8) 0.4738(5) 0.018(2) Uani 1 1 d .
C16 C -1.2973(10) 0.3410(9) 0.4137(5) 0.022(3) Uani 1 1 d .
C17 C -1.4593(10) 0.3201(8) 0.3048(4) 0.014(2) Uani 1 1 d .
C18 C -1.3533(10) 0.2653(8) 0.2967(4) 0.015(2) Uani 1 1 d U
C19 C -1.5083(14) 0.3274(12) 0.1871(5) 0.052(4) Uani 1 1 d .
H19A H -1.5744 0.3364 0.1506 0.063 Uiso 1 1 calc R
H19B H -1.4234 0.3875 0.1964 0.063 Uiso 1 1 calc R
C20 C -1.4587(13) 0.2265(11) 0.1721(5) 0.041(4) Uani 1 1 d .
H20A H -1.4212 0.2274 0.1348 0.050 Uiso 1 1 calc R
H20B H -1.5436 0.1663 0.1623 0.050 Uiso 1 1 calc R
C21 C -1.2183(15) -0.141(2) 0.2332(6) 0.134(10) Uani 1 1 d .
H21A H -1.1658 -0.0991 0.2085 0.160 Uiso 1 1 calc R
H21B H -1.2665 -0.2106 0.2059 0.160 Uiso 1 1 calc R
C22 C -1.3230(18) -0.0919(14) 0.2399(5) 0.082(6) Uani 1 1 d .
H22A H -1.4125 -0.1454 0.2195 0.098 Uiso 1 1 calc R
H22B H -1.3163 -0.0353 0.2154 0.098 Uiso 1 1 calc R
C23 C -1.0990(11) -0.1013(8) 0.3529(4) 0.019(2) Uani 1 1 d .
C24 C -1.2077(11) -0.0464(9) 0.3628(5) 0.023(3) Uani 1 1 d .
C25 C -1.0343(10) -0.0177(9) 0.4689(4) 0.017(2) Uani 1 1 d .
C26 C -0.6922(10) 0.6139(8) 0.0556(4) 0.016(2) Uani 1 1 d .
C27 C -0.7086(10) 0.6123(8) -0.0135(4) 0.019(2) Uani 1 1 d .
H27A H -0.6868 0.6879 -0.0190 0.023 Uiso 1 1 calc R
H27B H -0.6350 0.5752 -0.0278 0.023 Uiso 1 1 calc R
C28 C -0.7116(9) 0.4989(8) 0.0712(4) 0.016(2) Uani 1 1 d .
H28A H -0.6406 0.4605 0.0556 0.019 Uiso 1 1 calc R
H28B H -0.6902 0.5067 0.1157 0.019 Uiso 1 1 calc R
C29 C -0.7930(9) 0.6833(8) 0.0843(4) 0.016(2) Uani 1 1 d .
H29A H -0.7686 0.6911 0.1288 0.020 Uiso 1 1 calc R
H29B H -0.7748 0.7565 0.0750 0.020 Uiso 1 1 calc R
C30 C -0.5316(10) 0.6754(9) 0.0870(4) 0.022(3) Uani 1 1 d .
H30A H -0.4642 0.6473 0.0637 0.026 Uiso 1 1 calc R
H30B H -0.5230 0.7533 0.0865 0.026 Uiso 1 1 calc R
O1 O -1.0347(7) 0.2495(6) 0.0338(3) 0.0267(19) Uani 1 1 d .
O2 O -1.2552(7) 0.5467(7) 0.1587(3) 0.032(2) Uani 1 1 d .
O3 O -1.1439(8) 0.2861(7) 0.1365(3) 0.041(2) Uani 1 1 d .
O4 O -1.0142(7) 0.7122(6) 0.1781(3) 0.0260(19) Uani 1 1 d .
O5 O -1.0365(8) 0.8595(6) 0.0713(3) 0.035(2) Uani 1 1 d .
O6 O -1.2112(6) 0.6495(6) 0.0637(3) 0.0210(17) Uani 1 1 d .
O7 O -1.2597(7) 0.7693(6) -0.0292(3) 0.030(2) Uani 1 1 d .
O8 O -0.9710(7) 0.5025(6) 0.1510(3) 0.0212(17) Uani 1 1 d .
O9 O -0.8469(8) 0.3220(7) 0.1504(3) 0.038(2) Uani 1 1 d .
O10 O -0.8506(7) 0.5597(6) -0.0523(3) 0.0188(17) Uani 1 1 d .
O11 O -0.8590(7) 0.4320(5) 0.0457(3) 0.0172(17) Uani 1 1 d .
O12 O -0.9479(6) 0.6337(6) 0.0613(3) 0.0162(16) Uani 1 1 d .
O13 O -0.4912(7) 0.6620(6) 0.1491(3) 0.0263(19) Uani 1 1 d .
H13A H -0.4232 0.6285 0.1524 0.040 Uiso 1 1 calc R
O1W O -1.633(3) 1.018(2) -0.0869(15) 0.166(16) Uani 0.50 1 d P
O2W O -1.386(2) 1.0310(10) -0.0799(12) 0.243(12) Uani 1 1 d .
O3W O -1.2625(17) 1.0231(11) 0.0134(9) 0.158(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 '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
O12 Mn1 O12 180.0(5) 2_365 .
O12 Mn1 O11 92.8(3) 2_365 2_365
O12 Mn1 O11 87.2(3) . 2_365
O12 Mn1 O11 87.2(3) 2_365 .
O12 Mn1 O11 92.8(3) . .
O11 Mn1 O11 180.0(4) 2_365 .
O12 Mn1 O10 86.9(3) 2_365 .
O12 Mn1 O10 93.1(3) . .
O11 Mn1 O10 86.9(2) 2_365 .
O11 Mn1 O10 93.1(2) . .
O12 Mn1 O10 93.1(3) 2_365 2_365
O12 Mn1 O10 86.9(3) . 2_365
O11 Mn1 O10 93.1(2) 2_365 2_365
O11 Mn1 O10 86.9(2) . 2_365
O10 Mn1 O10 180.0(2) . 2_365
O3 Mo1 O9 105.3(4) . .
O3 Mo1 O1 98.2(3) . .
O9 Mo1 O1 101.4(3) . .
O3 Mo1 O8 104.2(3) . .
O9 Mo1 O8 95.6(3) . .
O1 Mo1 O8 147.1(3) . .
O3 Mo1 O10 94.4(3) . 2_365
O9 Mo1 O10 158.5(3) . 2_365
O1 Mo1 O10 83.9(3) . 2_365
O8 Mo1 O10 70.8(3) . 2_365
O3 Mo1 O11 164.5(3) . .
O9 Mo1 O11 88.4(3) . .
O1 Mo1 O11 71.6(3) . .
O8 Mo1 O11 81.1(2) . .
O10 Mo1 O11 73.4(2) 2_365 .
O4 Mo2 O2 105.7(3) . .
O4 Mo2 O6 101.0(3) . .
O2 Mo2 O6 97.9(3) . .
O4 Mo2 O8 97.5(3) . .
O2 Mo2 O8 103.7(3) . .
O6 Mo2 O8 146.5(3) . .
O4 Mo2 O10 158.7(3) . 2_365
O2 Mo2 O10 94.6(3) . 2_365
O6 Mo2 O10 82.2(3) . 2_365
O8 Mo2 O10 70.9(3) . 2_365
O4 Mo2 O12 87.7(3) . .
O2 Mo2 O12 164.6(3) . .
O6 Mo2 O12 71.5(2) . .
O8 Mo2 O12 81.7(2) . .
O10 Mo2 O12 73.3(2) 2_365 .
O7 Mo3 O5 105.3(3) . .
O7 Mo3 O6 99.7(3) . .
O5 Mo3 O6 102.0(3) . .
O7 Mo3 O1 101.6(3) . 2_365
O5 Mo3 O1 98.6(3) . 2_365
O6 Mo3 O1 145.1(3) . 2_365
O7 Mo3 O11 91.3(3) . 2_365
O5 Mo3 O11 162.5(3) . 2_365
O6 Mo3 O11 79.9(3) . 2_365
O1 Mo3 O11 72.3(3) 2_365 2_365
O7 Mo3 O12 158.7(3) . .
O5 Mo3 O12 95.5(3) . .
O6 Mo3 O12 71.1(2) . .
O1 Mo3 O12 79.2(2) 2_365 .
O11 Mo3 O12 68.4(2) 2_365 .
C3 S1 C1 99.9(5) . .
C4 S2 C2 102.2(5) . .
C5 S3 C3 95.5(5) . .
C5 S4 C4 94.7(5) . .
C6 S5 C7 95.4(5) . .
C6 S6 C8 94.9(5) . .
C7 S7 C9 101.1(5) . .
C8 S8 C10 102.0(5) . .
C13 S9 C11 104.2(5) . .
C14 S10 C12 98.7(5) . .
C13 S11 C15 95.1(5) . .
C15 S12 C14 97.3(5) . .
C16 S13 C17 95.3(5) . .
C16 S14 C18 95.1(5) . .
C17 S15 C19 96.5(5) . .
C18 S16 C20 101.9(5) . .
C23 S17 C21 99.8(6) . .
C24 S18 C22 101.8(6) . .
C25 S19 C23 95.7(5) . .
C25 S20 C24 94.5(5) . .
C2 C1 S1 112.8(7) . .
C1 C2 S2 115.1(7) . .
C4 C3 S1 127.7(8) . .
C4 C3 S3 116.5(8) . .
S1 C3 S3 115.7(6) . .
C3 C4 S2 129.4(8) . .
C3 C4 S4 117.0(7) . .
S2 C4 S4 113.5(6) . .
C6 C5 S3 122.3(8) . .
C6 C5 S4 121.9(8) . .
S3 C5 S4 115.8(6) . .
C5 C6 S5 121.4(8) . .
C5 C6 S6 122.8(8) . .
S5 C6 S6 115.7(6) . .
C8 C7 S7 129.7(8) . .
C8 C7 S5 116.7(8) . .
S7 C7 S5 113.6(6) . .
C7 C8 S8 127.8(8) . .
C7 C8 S6 117.2(8) . .
S8 C8 S6 115.0(6) . .
C10 C9 S7 114.2(7) . .
C9 C10 S8 113.9(7) . .
C12 C11 S9 115.4(7) . .
C11 C12 S10 114.4(7) . .
C14 C13 S9 128.1(8) . .
C14 C13 S11 118.7(8) . .
S9 C13 S11 113.2(5) . .
C13 C14 S10 127.9(8) . .
C13 C14 S12 114.7(7) . .
S10 C14 S12 117.3(6) . .
C16 C15 S12 124.7(8) . .
C16 C15 S11 121.6(8) . .
S12 C15 S11 113.6(6) . .
C15 C16 S14 120.8(8) . .
C15 C16 S13 123.5(8) . .
S14 C16 S13 115.7(6) . .
C18 C17 S15 128.4(8) . .
C18 C17 S13 116.3(7) . .
S15 C17 S13 115.2(6) . .
C17 C18 S16 129.3(7) . .
C17 C18 S14 117.3(8) . .
S16 C18 S14 113.3(6) . .
C20 C19 S15 117.9(9) . .
C19 C20 S16 117.3(9) . .
C22 C21 S17 133.5(12) . .
C21 C22 S18 126.5(11) . .
C24 C23 S17 128.5(8) . .
C24 C23 S19 116.1(8) . .
S17 C23 S19 115.4(6) . .
C23 C24 S18 129.0(8) . .
C23 C24 S20 117.2(8) . .
S18 C24 S20 113.7(6) . .
C25 C25 S19 122.5(9) 2_356 .
C25 C25 S20 121.0(10) 2_356 .
S19 C25 S20 116.4(5) . .
C27 C26 C28 113.6(8) . .
C27 C26 C29 112.0(8) . .
C28 C26 C29 111.4(8) . .
C27 C26 C30 106.2(7) . .
C28 C26 C30 107.4(8) . .
C29 C26 C30 105.6(8) . .
O10 C27 C26 116.1(7) . .
O11 C28 C26 113.7(7) . .
O12 C29 C26 112.2(7) . .
O13 C30 C26 111.9(8) . .
Mo1 O1 Mo3 120.6(3) . 2_365
Mo2 O6 Mo3 122.0(3) . .
Mo2 O8 Mo1 120.5(3) . .
C27 O10 Mn1 111.5(5) . .
C27 O10 Mo1 123.1(6) . 2_365
Mn1 O10 Mo1 99.2(3) . 2_365
C27 O10 Mo2 124.8(6) . 2_365
Mn1 O10 Mo2 98.5(3) . 2_365
Mo1 O10 Mo2 94.5(2) 2_365 2_365
C28 O11 Mn1 116.7(5) . .
C28 O11 Mo3 120.0(5) . 2_365
Mn1 O11 Mo3 103.1(3) . 2_365
C28 O11 Mo1 122.1(5) . .
Mn1 O11 Mo1 100.5(3) . .
Mo3 O11 Mo1 89.6(2) 2_365 .
C29 O12 Mn1 118.3(6) . .
C29 O12 Mo2 122.2(5) . .
Mn1 O12 Mo2 101.3(3) . .
C29 O12 Mo3 119.1(5) . .
Mn1 O12 Mo3 101.3(2) . .
Mo2 O12 Mo3 89.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O12 1.916(7) 2_365
Mn1 O12 1.916(7) .
Mn1 O11 1.924(6) 2_365
Mn1 O11 1.924(6) .
Mn1 O10 2.122(6) .
Mn1 O10 2.122(6) 2_365
Mo1 O3 1.690(7) .
Mo1 O9 1.722(7) .
Mo1 O1 1.885(7) .
Mo1 O8 1.933(7) .
Mo1 O10 2.260(6) 2_365
Mo1 O11 2.400(6) .
Mo2 O4 1.704(7) .
Mo2 O2 1.723(7) .
Mo2 O6 1.903(6) .
Mo2 O8 1.905(7) .
Mo2 O10 2.277(7) 2_365
Mo2 O12 2.380(6) .
Mo3 O7 1.713(6) .
Mo3 O5 1.714(7) .
Mo3 O6 1.923(7) .
Mo3 O1 1.950(7) 2_365
Mo3 O11 2.326(7) 2_365
Mo3 O12 2.383(6) .
S1 C3 1.730(10) .
S1 C1 1.782(10) .
S2 C4 1.731(10) .
S2 C2 1.770(12) .
S3 C5 1.709(11) .
S3 C3 1.768(9) .
S4 C5 1.750(10) .
S4 C4 1.761(11) .
S5 C6 1.719(10) .
S5 C7 1.752(10) .
S6 C6 1.740(11) .
S6 C8 1.750(10) .
S7 C7 1.733(10) .
S7 C9 1.791(10) .
S8 C8 1.738(11) .
S8 C10 1.797(9) .
S9 C13 1.742(10) .
S9 C11 1.799(9) .
S10 C14 1.716(9) .
S10 C12 1.804(10) .
S11 C13 1.744(9) .
S11 C15 1.766(11) .
S12 C15 1.729(10) .
S12 C14 1.754(10) .
S13 C16 1.724(10) .
S13 C17 1.768(9) .
S14 C16 1.723(11) .
S14 C18 1.761(9) .
S15 C17 1.735(9) .
S15 C19 1.780(11) .
S16 C18 1.731(10) .
S16 C20 1.780(10) .
S17 C23 1.714(11) .
S17 C21 1.751(14) .
S18 C24 1.733(10) .
S18 C22 1.750(13) .
S19 C25 1.706(10) .
S19 C23 1.752(9) .
S20 C25 1.738(9) .
S20 C24 1.752(10) .
C1 C2 1.528(14) .
C3 C4 1.339(13) .
C5 C6 1.388(13) .
C7 C8 1.343(13) .
C9 C10 1.523(13) .
C11 C12 1.512(13) .
C13 C14 1.353(13) .
C15 C16 1.347(13) .
C17 C18 1.326(13) .
C19 C20 1.431(16) .
C21 C22 1.262(17) .
C23 C24 1.355(14) .
C25 C25 1.392(18) 2_356
C26 C27 1.531(12) .
C26 C28 1.531(13) .
C26 C29 1.547(13) .
C26 C30 1.557(12) .
C27 O10 1.440(10) .
C28 O11 1.458(10) .
C29 O12 1.450(10) .
C30 O13 1.422(11) .
O1 Mo3 1.950(7) 2_365
O10 Mo1 2.260(6) 2_365
O10 Mo2 2.277(7) 2_365
O11 Mo3 2.326(7) 2_365
