#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:27 +0100 (jue 24 de mar de 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505080.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_4505080
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            'C66 H50 Mn Mo6 N2 O24 S40'
_chemical_formula_weight         3168.06
_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                99.36(3)
_cell_angle_beta                 100.82(3)
_cell_angle_gamma                101.07(3)
_cell_formula_units_Z            1
_cell_length_a                   9.358(2)
_cell_length_b                   12.783(3)
_cell_length_c                   22.492(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2537.9(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 0.794
_diffrn_measured_fraction_theta_max 0.794
_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  0.1161
_diffrn_reflns_av_sigmaI/netI    0.4486
_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            11996
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    1.730
_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    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             1569
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.727
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9257
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.725
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                2762
_reflns_number_total             9257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050004lsi20050106_030336.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        2537.9(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505080
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
Mo1 Mo 0.11096(17) -0.23327(12) -0.00646(6) 0.0186(4) Uani 1 1 d .
Mo2 Mo -0.00667(17) -0.12964(12) 0.11713(6) 0.0187(4) Uani 1 1 d .
Mo3 Mo -0.10770(16) 0.10643(11) 0.12637(6) 0.0178(4) Uani 1 1 d .
Mn1 Mn 0.0000 0.0000 0.0000 0.0172(9) Uani 1 2 d S
C1 C 0.513(2) 0.1700(13) 0.8119(7) 0.026(4) Uani 1 1 d U
H1A H 0.4210 0.1140 0.8009 0.031 Uiso 1 1 calc R
H1B H 0.5758 0.1565 0.8481 0.031 Uiso 1 1 calc R
C2 C 0.4762(18) 0.2808(12) 0.8288(6) 0.021(4) Uani 1 1 d U
H2A H 0.5677 0.3367 0.8372 0.026 Uiso 1 1 calc R
H2B H 0.4406 0.2839 0.8667 0.026 Uiso 1 1 calc R
C3 C 0.3681(19) 0.2437(13) 0.7040(7) 0.022(4) Uani 1 1 d U
C4 C 0.4690(18) 0.1812(12) 0.6947(7) 0.019(4) Uani 1 1 d .
C5 C 0.3024(18) 0.1653(12) 0.5875(7) 0.019(4) Uani 1 1 d U
C6 C 0.2340(17) 0.1311(12) 0.5253(7) 0.016(4) Uani 1 1 d U
C7 C 0.1391(17) 0.0241(13) 0.4090(7) 0.020(4) Uani 1 1 d .
C8 C 0.0345(19) 0.0774(14) 0.4198(7) 0.029(5) Uani 1 1 d .
C9 C -0.0593(18) 0.0431(12) 0.2964(7) 0.024(4) Uani 1 1 d .
H9A H -0.1391 0.0395 0.2611 0.029 Uiso 1 1 calc R
H9B H 0.0232 0.1022 0.2966 0.029 Uiso 1 1 calc R
C10 C -0.0068(19) -0.0655(13) 0.2885(7) 0.026(4) Uani 1 1 d .
H10A H 0.0198 -0.0787 0.2487 0.032 Uiso 1 1 calc R
H10B H -0.0900 -0.1244 0.2879 0.032 Uiso 1 1 calc R
C11 C -0.060(2) 0.3904(12) 0.7986(7) 0.031(5) Uani 1 1 d .
H11A H -0.1364 0.3360 0.8076 0.037 Uiso 1 1 calc R
H11B H 0.0297 0.4028 0.8307 0.037 Uiso 1 1 calc R
C12 C -0.1140(17) 0.4979(12) 0.7999(6) 0.014(3) Uani 1 1 d U
H12A H -0.0421 0.5497 0.7870 0.016 Uiso 1 1 calc R
H12B H -0.1156 0.5280 0.8422 0.016 Uiso 1 1 calc R
C13 C -0.2742(17) 0.4191(12) 0.6804(6) 0.012(3) Uani 1 1 d U
C14 C -0.1698(19) 0.3627(13) 0.6737(8) 0.027(4) Uani 1 1 d .
C15 C -0.3335(18) 0.3470(12) 0.5635(6) 0.016(4) Uani 1 1 d .
C16 C -0.3948(18) 0.3118(13) 0.5022(7) 0.018(4) Uani 1 1 d .
C17 C -0.4774(19) 0.2151(12) 0.3824(8) 0.024(4) Uani 1 1 d .
C18 C -0.5826(18) 0.2701(13) 0.3920(7) 0.019(4) Uani 1 1 d .
C19 C -0.6866(19) 0.2277(12) 0.2691(7) 0.024(4) Uani 1 1 d .
H19A H -0.7700 0.2203 0.2346 0.029 Uiso 1 1 calc R
H19B H -0.6019 0.2787 0.2632 0.029 Uiso 1 1 calc R
C20 C -0.6468(19) 0.1154(13) 0.2693(7) 0.025(4) Uani 1 1 d .
H20A H -0.6479 0.0810 0.2274 0.030 Uiso 1 1 calc R
H20B H -0.7216 0.0688 0.2838 0.030 Uiso 1 1 calc R
C21 C 0.3047(19) 0.5795(13) 0.7622(7) 0.023(4) Uani 1 1 d .
H21A H 0.2239 0.5232 0.7666 0.028 Uiso 1 1 calc R
H21B H 0.3879 0.5889 0.7971 0.028 Uiso 1 1 calc R
C22 C 0.2533(19) 0.6856(13) 0.7643(7) 0.028(5) Uani 1 1 d .
H22A H 0.3297 0.7387 0.7546 0.033 Uiso 1 1 calc R
H22B H 0.2468 0.7123 0.8064 0.033 Uiso 1 1 calc R
C23 C 0.1046(19) 0.6053(14) 0.6471(7) 0.027(4) Uani 1 1 d .
C24 C 0.2085(18) 0.5485(14) 0.6383(7) 0.023(4) Uani 1 1 d .
C25 C 0.0340(18) 0.5193(13) 0.5307(6) 0.019(4) Uani 1 1 d .
C26 C 0.3027(18) 0.1133(13) -0.0182(7) 0.019(4) Uani 1 1 d U
C27 C 0.2917(18) 0.0103(12) 0.0741(7) 0.019(4) Uani 1 1 d U
C28 C 0.2134(19) 0.1955(13) 0.0785(7) 0.024(4) Uani 1 1 d U
C29 C 0.3116(18) 0.1232(12) 0.0531(7) 0.016(4) Uani 1 1 d U
C30 C 0.4766(18) 0.1873(14) 0.0878(8) 0.036(5) Uani 1 1 d .
H30A H 0.4835 0.1961 0.1319 0.044 Uiso 1 1 calc R
H30B H 0.5446 0.1424 0.0774 0.044 Uiso 1 1 calc R
C31 C 0.531(2) 0.3005(12) 0.0737(8) 0.031(5) Uani 1 1 d .
H31A H 0.6324 0.3311 0.0964 0.047 Uiso 1 1 calc R
H31B H 0.4684 0.3475 0.0857 0.047 Uiso 1 1 calc R
H31C H 0.5269 0.2933 0.0302 0.047 Uiso 1 1 calc R
C32 C 0.261(2) 0.4894(14) 1.0113(8) 0.039(5) Uani 1 1 d .
C33 C 0.287(2) 0.4612(16) 0.9480(10) 0.045(6) Uani 1 1 d U
O1 O -0.0130(12) 0.2292(8) 0.1719(4) 0.019(3) Uani 1 1 d .
O2 O 0.0373(12) 0.0234(8) 0.1552(4) 0.021(3) Uani 1 1 d .
O3 O -0.2502(12) 0.0622(8) 0.1604(5) 0.023(3) Uani 1 1 d .
O4 O 0.0310(12) -0.3564(8) -0.0568(5) 0.024(3) Uani 1 1 d .
O5 O -0.2131(11) 0.1499(8) 0.0577(4) 0.018(3) Uani 1 1 d .
O6 O 0.1511(12) 0.0530(8) -0.0542(4) 0.018(3) Uani 1 1 d .
O7 O 0.0574(11) 0.1423(8) 0.0572(4) 0.016(3) Uani 1 1 d .
O8 O 0.1435(11) -0.0568(8) 0.0519(4) 0.016(3) Uani 1 1 d .
O9 O -0.0324(12) -0.2379(8) 0.0443(4) 0.019(3) Uani 1 1 d .
O10 O 0.1492(12) -0.1524(8) 0.1624(5) 0.019(3) Uani 1 1 d .
O11 O 0.2608(12) -0.2537(9) 0.0436(5) 0.026(3) Uani 1 1 d .
O12 O -0.1508(13) -0.1812(8) 0.1486(5) 0.026(3) Uani 1 1 d .
S1 S 0.6062(5) 0.1580(3) 0.74960(18) 0.0218(10) Uani 1 1 d .
S2 S 0.3416(5) 0.3123(4) 0.77219(19) 0.0228(10) Uani 1 1 d .
S3 S 0.2388(5) 0.2499(3) 0.63741(18) 0.0219(10) Uani 1 1 d .
S4 S 0.4597(5) 0.1228(4) 0.61773(19) 0.0233(11) Uani 1 1 d .
S5 S 0.0675(5) 0.1656(4) 0.49251(18) 0.0240(11) Uani 1 1 d .
S6 S 0.2994(5) 0.0472(4) 0.47304(19) 0.0253(11) Uani 1 1 d .
S7 S -0.1252(5) 0.0731(4) 0.3666(2) 0.0290(12) Uani 1 1 d .
S8 S 0.1490(6) -0.0692(4) 0.34747(19) 0.0326(12) Uani 1 1 d .
S9 S -0.0225(5) 0.3388(4) 0.72485(19) 0.0285(12) Uani 1 1 d .
S10 S -0.2957(5) 0.4835(4) 0.75158(19) 0.0241(11) Uani 1 1 d .
S11 S -0.4020(5) 0.4256(3) 0.61450(18) 0.0203(10) Uani 1 1 d .
S12 S -0.1701(5) 0.3068(4) 0.59411(19) 0.0255(11) Uani 1 1 d .
S13 S -0.3310(5) 0.2269(4) 0.44940(19) 0.0257(11) Uani 1 1 d .
S14 S -0.5595(5) 0.3501(4) 0.46737(19) 0.0233(10) Uani 1 1 d .
S15 S -0.7349(5) 0.2816(4) 0.33903(19) 0.0272(11) Uani 1 1 d .
S16 S -0.4645(5) 0.1293(4) 0.31836(19) 0.0275(11) Uani 1 1 d .
S17 S 0.3608(5) 0.5357(4) 0.69293(18) 0.0229(10) Uani 1 1 d .
S18 S 0.0824(5) 0.6801(4) 0.71503(18) 0.0218(10) Uani 1 1 d .
S19 S -0.0341(5) 0.6000(4) 0.58182(18) 0.0219(10) Uani 1 1 d .
S20 S 0.1963(5) 0.4796(4) 0.56280(18) 0.0223(10) Uani 1 1 d .
N1 N 0.310(2) 0.4397(14) 0.8994(8) 0.057(5) 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'
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'
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
O11 Mo1 O4 106.3(5) . .
O11 Mo1 O9 100.3(5) . .
O4 Mo1 O9 97.9(5) . .
O11 Mo1 O5 100.7(5) . 2
O4 Mo1 O5 102.1(5) . 2
O9 Mo1 O5 145.5(4) . 2
O11 Mo1 O8 90.7(4) . .
O4 Mo1 O8 161.8(5) . .
O9 Mo1 O8 71.9(4) . .
O5 Mo1 O8 80.8(4) 2 .
O11 Mo1 O7 160.1(4) . 2
O4 Mo1 O7 93.4(4) . 2
O9 Mo1 O7 79.2(4) . 2
O5 Mo1 O7 71.8(4) 2 2
O8 Mo1 O7 70.2(3) . 2
O12 Mo2 O10 104.6(5) . .
O12 Mo2 O9 102.6(5) . .
O10 Mo2 O9 100.4(5) . .
O12 Mo2 O2 101.3(5) . .
O10 Mo2 O2 93.8(5) . .
O9 Mo2 O2 147.9(4) . .
O12 Mo2 O6 92.8(5) . 2
O10 Mo2 O6 160.5(4) . 2
O9 Mo2 O6 84.1(4) . 2
O2 Mo2 O6 73.7(4) . 2
O12 Mo2 O8 165.3(4) . .
O10 Mo2 O8 89.8(4) . .
O9 Mo2 O8 71.1(4) . .
O2 Mo2 O8 80.4(4) . .
O6 Mo2 O8 73.6(4) 2 .
O1 Mo3 O3 105.1(5) . .
O1 Mo3 O5 101.3(5) . .
O3 Mo3 O5 100.7(5) . .
O1 Mo3 O2 96.6(5) . .
O3 Mo3 O2 101.7(5) . .
O5 Mo3 O2 146.4(4) . .
O1 Mo3 O6 158.4(5) . 2
O3 Mo3 O6 95.2(4) . 2
O5 Mo3 O6 81.4(4) . 2
O2 Mo3 O6 71.8(4) . 2
O1 Mo3 O7 86.8(4) . .
O3 Mo3 O7 167.0(4) . .
O5 Mo3 O7 71.3(4) . .
O2 Mo3 O7 81.7(4) . .
O6 Mo3 O7 73.8(4) 2 .
O8 Mn1 O8 180.0(7) 2 .
O8 Mn1 O7 88.1(4) 2 .
O8 Mn1 O7 91.9(4) . .
O8 Mn1 O7 91.9(4) 2 2
O8 Mn1 O7 88.1(4) . 2
O7 Mn1 O7 180.0(7) . 2
O8 Mn1 O6 86.3(4) 2 .
O8 Mn1 O6 93.7(4) . .
O7 Mn1 O6 91.9(4) . .
O7 Mn1 O6 88.1(4) 2 .
O8 Mn1 O6 93.7(4) 2 2
O8 Mn1 O6 86.3(4) . 2
O7 Mn1 O6 88.1(4) . 2
O7 Mn1 O6 91.9(4) 2 2
O6 Mn1 O6 180.0(8) . 2
C2 C1 S1 114.2(11) . .
C1 C2 S2 115.7(11) . .
C4 C3 S2 129.6(12) . .
C4 C3 S3 116.2(12) . .
S2 C3 S3 114.2(10) . .
C3 C4 S1 127.3(13) . .
C3 C4 S4 116.0(12) . .
S1 C4 S4 116.7(10) . .
C6 C5 S3 122.8(12) . .
C6 C5 S4 120.4(12) . .
S3 C5 S4 116.8(9) . .
C5 C6 S6 123.7(12) . .
C5 C6 S5 122.5(12) . .
S6 C6 S5 113.8(8) . .
C8 C7 S8 132.5(13) . .
C8 C7 S6 115.4(12) . .
S8 C7 S6 112.0(10) . .
C7 C8 S7 124.8(13) . .
C7 C8 S5 117.7(13) . .
S7 C8 S5 117.3(11) . .
C10 C9 S7 113.3(11) . .
C9 C10 S8 114.7(11) . .
C12 C11 S9 112.6(10) . .
C11 C12 S10 114.4(10) . .
C14 C13 S10 124.1(12) . .
C14 C13 S11 118.6(11) . .
S10 C13 S11 117.2(9) . .
C13 C14 S9 133.6(13) . .
C13 C14 S12 114.8(12) . .
S9 C14 S12 111.4(10) . .
C16 C15 S11 125.7(12) . .
C16 C15 S12 117.9(11) . .
S11 C15 S12 116.3(8) . .
C15 C16 S13 126.7(12) . .
C15 C16 S14 120.6(12) . .
S13 C16 S14 112.6(9) . .
C18 C17 S16 130.7(14) . .
C18 C17 S13 115.2(13) . .
S16 C17 S13 114.0(10) . .
C17 C18 S15 128.4(13) . .
C17 C18 S14 117.6(13) . .
S15 C18 S14 113.8(9) . .
C20 C19 S15 112.7(10) . .
C19 C20 S16 111.3(11) . .
C22 C21 S17 113.4(11) . .
C21 C22 S18 116.6(12) . .
C24 C23 S18 129.4(13) . .
C24 C23 S19 116.5(13) . .
S18 C23 S19 114.1(11) . .
C23 C24 S17 128.4(13) . .
C23 C24 S20 117.5(12) . .
S17 C24 S20 114.1(10) . .
C25 C25 S19 124.5(17) 2_566 .
C25 C25 S20 119.9(16) 2_566 .
S19 C25 S20 115.5(7) . .
O6 C26 C29 110.3(12) . .
O8 C27 C29 113.4(12) . .
O7 C28 C29 110.8(13) . .
C28 C29 C26 113.9(12) . .
C28 C29 C27 112.9(13) . .
C26 C29 C27 113.8(12) . .
C28 C29 C30 103.5(12) . .
C26 C29 C30 106.9(13) . .
C27 C29 C30 104.6(12) . .
C31 C30 C29 116.5(13) . .
N1 C33 C32 178(2) . .
Mo2 O2 Mo3 116.9(5) . .
Mo3 O5 Mo1 122.2(5) . 2
C26 O6 Mn1 114.8(8) . .
C26 O6 Mo2 121.6(8) . 2
Mn1 O6 Mo2 99.7(4) . 2
C26 O6 Mo3 123.3(8) . 2
Mn1 O6 Mo3 98.7(4) . 2
Mo2 O6 Mo3 93.7(3) 2 2
C28 O7 Mn1 119.1(9) . .
C28 O7 Mo1 119.7(9) . 2
Mn1 O7 Mo1 100.2(4) . 2
C28 O7 Mo3 123.2(8) . .
Mn1 O7 Mo3 99.4(4) . .
Mo1 O7 Mo3 89.2(3) 2 .
C27 O8 Mn1 117.0(8) . .
C27 O8 Mo1 118.9(9) . .
Mn1 O8 Mo1 101.5(4) . .
C27 O8 Mo2 124.0(8) . .
Mn1 O8 Mo2 100.4(4) . .
Mo1 O8 Mo2 89.8(3) . .
Mo2 O9 Mo1 122.1(5) . .
C4 S1 C1 97.2(8) . .
C3 S2 C2 102.7(8) . .
C5 S3 C3 95.3(8) . .
C5 S4 C4 95.3(8) . .
C6 S5 C8 96.3(8) . .
C6 S6 C7 96.3(8) . .
C8 S7 C9 99.1(8) . .
C7 S8 C10 103.4(8) . .
C14 S9 C11 101.6(8) . .
C13 S10 C12 101.5(7) . .
C15 S11 C13 95.9(7) . .
C15 S12 C14 93.9(8) . .
C16 S13 C17 98.0(8) . .
C18 S14 C16 96.5(7) . .
C18 S15 C19 99.5(8) . .
C17 S16 C20 100.3(8) . .
C24 S17 C21 100.0(8) . .
C23 S18 C22 100.1(8) . .
C25 S19 C23 96.1(8) . .
C24 S20 C25 94.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O11 1.716(11) .
Mo1 O4 1.724(10) .
Mo1 O9 1.917(10) .
Mo1 O5 1.950(10) 2
Mo1 O8 2.351(10) .
Mo1 O7 2.365(10) 2
Mo2 O12 1.710(11) .
Mo2 O10 1.717(10) .
Mo2 O9 1.908(10) .
Mo2 O2 1.935(10) .
Mo2 O6 2.243(9) 2
Mo2 O8 2.390(10) .
Mo3 O1 1.703(10) .
Mo3 O3 1.708(10) .
Mo3 O5 1.892(10) .
Mo3 O2 1.958(11) .
Mo3 O6 2.305(10) 2
Mo3 O7 2.426(10) .
Mn1 O8 1.937(9) 2
Mn1 O8 1.937(9) .
Mn1 O7 1.963(10) .
Mn1 O7 1.963(10) 2
Mn1 O6 2.120(11) .
Mn1 O6 2.120(11) 2
C1 C2 1.53(2) .
C1 S1 1.786(16) .
C2 S2 1.769(15) .
C3 C4 1.37(2) .
C3 S2 1.725(16) .
C3 S3 1.763(15) .
C4 S1 1.713(16) .
C4 S4 1.748(16) .
C5 C6 1.383(19) .
C5 S3 1.700(15) .
C5 S4 1.726(16) .
C6 S6 1.737(16) .
C6 S5 1.762(16) .
C7 C8 1.33(2) .
C7 S8 1.704(16) .
C7 S6 1.814(15) .
C8 S7 1.716(17) .
C8 S5 1.767(17) .
C9 C10 1.55(2) .
C9 S7 1.811(16) .
C10 S8 1.791(17) .
C11 C12 1.55(2) .
C11 S9 1.807(17) .
C12 S10 1.796(15) .
C13 C14 1.34(2) .
C13 S10 1.742(14) .
C13 S11 1.746(15) .
C14 S9 1.731(18) .
C14 S12 1.815(17) .
C15 C16 1.354(19) .
C15 S11 1.699(15) .
C15 S12 1.760(16) .
C16 S13 1.743(16) .
C16 S14 1.786(16) .
C17 C18 1.34(2) .
C17 S16 1.702(17) .
C17 S13 1.800(17) .
C18 S15 1.724(16) .
C18 S14 1.784(16) .
C19 C20 1.55(2) .
C19 S15 1.785(16) .
C20 S16 1.809(16) .
C21 C22 1.52(2) .
C21 S17 1.776(16) .
C22 S18 1.749(16) .
C23 C24 1.34(2) .
C23 S18 1.737(18) .
C23 S19 1.750(16) .
C24 S17 1.751(16) .
C24 S20 1.754(16) .
C25 C25 1.37(3) 2_566
C25 S19 1.711(15) .
C25 S20 1.758(16) .
C26 O6 1.486(18) .
C26 C29 1.572(19) .
C27 O8 1.433(17) .
C27 C29 1.578(19) .
C28 O7 1.440(18) .
C28 C29 1.54(2) .
C29 C30 1.59(2) .
C30 C31 1.54(2) .
C32 C33 1.48(3) .
C33 N1 1.15(2) .
O5 Mo1 1.950(10) 2
O6 Mo2 2.243(9) 2
O6 Mo3 2.305(10) 2
O7 Mo1 2.365(10) 2
