#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202873.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_7202873
loop_
_publ_author_name
'Alberola, Antonio'
'Llusar, Rosa'
'Triguero, Sonia'
'Vicent, Cristian'
'Sokolov, Maxim N.'
'Gómez-García, Carlos'
_publ_section_title
;
 Structural diversity in charge transfer salts based on Mo3S7 and
 Mo3S4Se3 clusters complexes and bis(ethylenedithio)tetrathiafulvalene
 (ET)
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3440
_journal_paper_doi               10.1039/b703551a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C26 H16 Mo3 N6 S32'
_chemical_formula_weight         1726.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.7440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4374(6)
_cell_length_b                   21.6924(9)
_cell_length_c                   17.2853(7)
_cell_measurement_reflns_used    5547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.24
_cell_volume                     5258.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42508
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         15163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0270
_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)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                11719
_reflns_number_total             15163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703551a.txt
_cod_data_source_block           (ET)2[Mo3S7(tdas)3]
_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)/n
_cod_database_code               7202873
#BEGIN Tags that were not found in dictionaries:
_ratio_of_minimum_to_maximum_apparent_transmission 0.806894
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.235112(15) 0.303542(10) 0.540353(13) 0.01748(5) Uani 1 1 d . . .
Mo2 Mo 0.245986(15) 0.225542(10) 0.668642(12) 0.01546(5) Uani 1 1 d . . .
Mo3 Mo 0.240835(15) 0.177887(10) 0.518793(13) 0.01704(5) Uani 1 1 d . . .
S1 S 0.36475(4) 0.23821(3) 0.59685(4) 0.01802(12) Uani 1 1 d . . .
S2 S 0.12085(5) 0.30020(3) 0.62286(4) 0.02165(13) Uani 1 1 d . . .
S3 S 0.24584(5) 0.34093(3) 0.67832(4) 0.02135(13) Uani 1 1 d . . .
S4 S 0.11382(5) 0.24508(3) 0.45055(4) 0.02293(14) Uani 1 1 d . . .
S5 S 0.23316(5) 0.25350(4) 0.40977(4) 0.02703(15) Uani 1 1 d . . .
S6 S 0.13049(5) 0.15151(3) 0.59882(4) 0.02097(13) Uani 1 1 d . . .
S7 S 0.26136(5) 0.11331(3) 0.64238(4) 0.02087(13) Uani 1 1 d . . .
S8 S 0.14477(5) 0.39834(4) 0.48410(5) 0.03251(17) Uani 1 1 d . . .
S9 S 0.37591(5) 0.36055(3) 0.52422(4) 0.02477(14) Uani 1 1 d . . .
S10 S 0.31577(8) 0.52854(4) 0.41786(7) 0.0571(3) Uani 1 1 d . . .
S11 S 0.39474(5) 0.22105(3) 0.77517(4) 0.01957(13) Uani 1 1 d . . .
S12 S 0.16780(5) 0.21084(4) 0.78261(4) 0.02667(15) Uani 1 1 d . . .
S13 S 0.35568(6) 0.15201(4) 0.98581(5) 0.03529(18) Uani 1 1 d . . .
S14 S 0.15343(5) 0.09601(4) 0.42643(4) 0.02717(15) Uani 1 1 d . . .
S15 S 0.38349(5) 0.13454(4) 0.48377(4) 0.02775(15) Uani 1 1 d . . .
S16 S 0.31617(7) 0.03174(5) 0.27957(5) 0.0484(3) Uani 1 1 d . . .
N1 N 0.3859(2) 0.47082(13) 0.45626(17) 0.0419(7) Uani 1 1 d . . .
N2 N 0.2131(2) 0.50045(13) 0.42823(18) 0.0443(7) Uani 1 1 d . . .
N3 N 0.41969(18) 0.17675(11) 0.92478(14) 0.0275(5) Uani 1 1 d . . .
N4 N 0.24816(18) 0.16438(13) 0.92791(15) 0.0322(6) Uani 1 1 d . . .
N5 N 0.3884(2) 0.06995(15) 0.35212(16) 0.0445(8) Uani 1 1 d . . .
N6 N 0.21557(19) 0.04207(12) 0.30764(14) 0.0318(6) Uani 1 1 d . . .
C1 C 0.3311(2) 0.42905(14) 0.47787(17) 0.0288(6) Uani 1 1 d . . .
C2 C 0.2320(2) 0.44583(14) 0.46189(17) 0.0294(6) Uani 1 1 d . . .
C3 C 0.35904(19) 0.19426(12) 0.85840(15) 0.0207(5) Uani 1 1 d . . .
C4 C 0.2609(2) 0.18752(12) 0.86032(16) 0.0225(5) Uani 1 1 d . . .
C5 C 0.3360(2) 0.09140(15) 0.39882(17) 0.0288(6) Uani 1 1 d . . .
C6 C 0.2363(2) 0.07512(13) 0.37346(16) 0.0251(6) Uani 1 1 d . . .
S20 S 0.13596(5) 0.38842(3) 1.07735(4) 0.02188(13) Uani 1 1 d . . .
S21 S 0.15815(5) 0.28784(3) 0.97139(4) 0.02359(14) Uani 1 1 d . . .
S22 S 0.14780(6) 0.30904(3) 1.21906(4) 0.02715(15) Uani 1 1 d . . .
S23 S 0.17509(6) 0.18924(3) 1.08898(5) 0.03351(18) Uani 1 1 d . . .
S24 S 0.10802(5) 0.48377(3) 0.93296(4) 0.02515(14) Uani 1 1 d . . .
S25 S 0.12718(6) 0.38479(3) 0.82515(4) 0.03162(17) Uani 1 1 d . . .
S26 S 0.02980(5) 0.57532(3) 0.80850(4) 0.02378(14) Uani 1 1 d . . .
S27 S 0.06754(10) 0.45731(4) 0.67844(5) 0.0581(3) Uani 1 1 d . . .
C20 C 0.12745(19) 0.40688(12) 0.92032(15) 0.0215(5) Uani 1 1 d . . .
C21 C 0.14145(19) 0.36529(12) 0.98339(15) 0.0210(5) Uani 1 1 d . . .
C22 C 0.15048(19) 0.31479(12) 1.11876(15) 0.0203(5) Uani 1 1 d . . .
C23 C 0.16056(19) 0.26784(12) 1.06953(16) 0.0218(5) Uani 1 1 d . . .
C24 C 0.1053(2) 0.23051(13) 1.21645(16) 0.0243(6) Uani 1 1 d . . .
H24A H 0.0963 0.2196 1.2686 0.029 Uiso 1 1 calc R . .
H24B H 0.0438 0.2277 1.1788 0.029 Uiso 1 1 calc R . .
C25 C 0.1731(2) 0.18479(13) 1.19304(17) 0.0266(6) Uani 1 1 d . . .
H25A H 0.1547 0.1434 1.2046 0.032 Uiso 1 1 calc R . .
H25B H 0.2369 0.1922 1.2252 0.032 Uiso 1 1 calc R . .
C26 C 0.07543(19) 0.50137(12) 0.83198(15) 0.0215(5) Uani 1 1 d . . .
C27 C 0.0874(2) 0.45579(13) 0.78184(16) 0.0284(6) Uani 1 1 d . . .
C28 C -0.0081(2) 0.57095(13) 0.70099(16) 0.0258(6) Uani 1 1 d . . .
H28A H -0.0683 0.5489 0.6867 0.031 Uiso 1 1 calc R . .
H28B H -0.0192 0.6124 0.6798 0.031 Uiso 1 1 calc R . .
C29 C 0.0626(3) 0.53934(15) 0.66233(18) 0.0368(8) Uani 1 1 d . . .
H29A H 0.1254 0.5567 0.6835 0.044 Uiso 1 1 calc R . .
H29B H 0.0452 0.5474 0.6055 0.044 Uiso 1 1 calc R . .
S30 S 0.13572(6) 0.98117(3) 0.58011(4) 0.02970(16) Uani 1 1 d . . .
S31 S 0.09540(6) 0.85428(3) 0.61591(4) 0.02762(15) Uani 1 1 d . . .
S32 S 0.11840(7) 1.03250(4) 0.73451(5) 0.03743(19) Uani 1 1 d . . .
S33 S 0.04712(5) 0.88139(4) 0.76846(4) 0.02869(15) Uani 1 1 d . . .
S34 S 0.13259(6) 0.93469(3) 0.39562(4) 0.02798(15) Uani 1 1 d . . .
S35 S 0.10076(5) 0.80919(3) 0.44562(4) 0.02610(14) Uani 1 1 d . . .
S36 S 0.12009(6) 0.90250(4) 0.22727(5) 0.03430(17) Uani 1 1 d . . .
S37 S 0.07861(6) 0.75209(4) 0.28899(5) 0.03518(18) Uani 1 1 d . . .
C30 C 0.1185(2) 0.88617(13) 0.47097(16) 0.0245(6) Uani 1 1 d . . .
C31 C 0.11715(19) 0.90627(13) 0.54695(16) 0.0233(5) Uani 1 1 d . . .
C32 C 0.1102(2) 0.96772(13) 0.67254(16) 0.0252(6) Uani 1 1 d . . .
C33 C 0.08639(19) 0.90966(13) 0.68734(16) 0.0229(5) Uani 1 1 d . . .
C34 C 0.1062(2) 0.99720(15) 0.82661(18) 0.0343(7) Uani 1 1 d . . .
H34A H 0.1645 0.9753 0.8507 0.041 Uiso 1 1 calc R . .
H34B H 0.0973 1.0292 0.8634 0.041 Uiso 1 1 calc R . .
C35 C 0.0230(2) 0.95284(14) 0.81364(18) 0.0311(7) Uani 1 1 d . . .
H35A H -0.0326 0.9722 0.7797 0.037 Uiso 1 1 calc R . .
H35B H 0.0084 0.9440 0.8645 0.037 Uiso 1 1 calc R . .
C36 C 0.1165(2) 0.87783(14) 0.32279(17) 0.0276(6) Uani 1 1 d . . .
C37 C 0.1016(2) 0.81939(14) 0.34583(17) 0.0265(6) Uani 1 1 d . . .
C38 C 0.0450(3) 0.84395(19) 0.16962(19) 0.0443(9) Uani 1 1 d . . .
H38A H -0.0187 0.8475 0.1784 0.053 Uiso 1 1 calc R . .
H38B H 0.0405 0.8513 0.1135 0.053 Uiso 1 1 calc R . .
C39 C 0.0811(3) 0.77883(19) 0.1901(2) 0.0495(10) Uani 1 1 d . . .
H39A H 0.1462 0.7764 0.1844 0.059 Uiso 1 1 calc R . .
H39B H 0.0431 0.7509 0.1515 0.059 Uiso 1 1 calc R . .
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'
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
S1 Mo1 S4 109.49(2) . . ?
S1 Mo1 S2 108.75(2) . . ?
S4 Mo1 S2 82.60(2) . . ?
S1 Mo1 S9 75.70(2) . . ?
S4 Mo1 S9 133.51(3) . . ?
S2 Mo1 S9 141.31(3) . . ?
S1 Mo1 S3 86.37(2) . . ?
S4 Mo1 S3 131.29(2) . . ?
S2 Mo1 S3 48.87(2) . . ?
S9 Mo1 S3 94.60(2) . . ?
S1 Mo1 S5 87.17(2) . . ?
S4 Mo1 S5 48.56(2) . . ?
S2 Mo1 S5 130.93(3) . . ?
S9 Mo1 S5 87.02(2) . . ?
S3 Mo1 S5 172.73(3) . . ?
S1 Mo1 S8 160.06(3) . . ?
S4 Mo1 S8 87.15(3) . . ?
S2 Mo1 S8 83.60(3) . . ?
S9 Mo1 S8 84.90(3) . . ?
S3 Mo1 S8 90.72(3) . . ?
S5 Mo1 S8 96.48(3) . . ?
S1 Mo1 Mo3 54.334(17) . . ?
S4 Mo1 Mo3 55.393(18) . . ?
S2 Mo1 Mo3 95.533(18) . . ?
S9 Mo1 Mo3 115.56(2) . . ?
S3 Mo1 Mo3 117.066(18) . . ?
S5 Mo1 Mo3 56.100(19) . . ?
S8 Mo1 Mo3 142.13(2) . . ?
S1 Mo1 Mo2 54.094(16) . . ?
S4 Mo1 Mo2 95.097(19) . . ?
S2 Mo1 Mo2 55.017(17) . . ?
S9 Mo1 Mo2 120.631(19) . . ?
S3 Mo1 Mo2 56.767(17) . . ?
S5 Mo1 Mo2 116.43(2) . . ?
S8 Mo1 Mo2 137.66(2) . . ?
Mo3 Mo1 Mo2 60.333(8) . . ?
S1 Mo2 S2 109.27(2) . . ?
S1 Mo2 S6 108.40(2) . . ?
S2 Mo2 S6 84.75(2) . . ?
S1 Mo2 S11 77.61(2) . . ?
S2 Mo2 S11 135.97(2) . . ?
S6 Mo2 S11 135.85(2) . . ?
S1 Mo2 S7 84.88(2) . . ?
S2 Mo2 S7 133.34(2) . . ?
S6 Mo2 S7 48.91(2) . . ?
S11 Mo2 S7 89.89(2) . . ?
S1 Mo2 S3 86.05(2) . . ?
S2 Mo2 S3 48.73(2) . . ?
S6 Mo2 S3 133.14(2) . . ?
S11 Mo2 S3 90.23(2) . . ?
S7 Mo2 S3 170.69(2) . . ?
S1 Mo2 S12 160.94(2) . . ?
S2 Mo2 S12 84.35(2) . . ?
S6 Mo2 S12 85.53(2) . . ?
S11 Mo2 S12 83.33(2) . . ?
S7 Mo2 S12 95.44(3) . . ?
S3 Mo2 S12 93.82(2) . . ?
S1 Mo2 Mo1 54.307(17) . . ?
S2 Mo2 Mo1 55.331(17) . . ?
S6 Mo2 Mo1 96.030(18) . . ?
S11 Mo2 Mo1 119.638(17) . . ?
S7 Mo2 Mo1 116.214(18) . . ?
S3 Mo2 Mo1 56.077(16) . . ?
S12 Mo2 Mo1 139.13(2) . . ?
S1 Mo2 Mo3 54.110(16) . . ?
S2 Mo2 Mo3 95.273(18) . . ?
S6 Mo2 Mo3 54.875(17) . . ?
S11 Mo2 Mo3 120.388(18) . . ?
S7 Mo2 Mo3 56.660(16) . . ?
S3 Mo2 Mo3 115.717(17) . . ?
S12 Mo2 Mo3 140.14(2) . . ?
Mo1 Mo2 Mo3 59.674(8) . . ?
S1 Mo3 S6 108.50(2) . . ?
S1 Mo3 S4 109.15(2) . . ?
S6 Mo3 S4 83.99(2) . . ?
S1 Mo3 S15 77.78(2) . . ?
S6 Mo3 S15 138.89(3) . . ?
S4 Mo3 S15 133.66(3) . . ?
S1 Mo3 S5 87.63(2) . . ?
S6 Mo3 S5 132.50(3) . . ?
S4 Mo3 S5 48.64(2) . . ?
S15 Mo3 S5 87.41(3) . . ?
S1 Mo3 S7 84.43(2) . . ?
S6 Mo3 S7 48.78(2) . . ?
S4 Mo3 S7 132.31(2) . . ?
S15 Mo3 S7 93.41(2) . . ?
S5 Mo3 S7 171.66(2) . . ?
S1 Mo3 S14 161.79(2) . . ?
S6 Mo3 S14 84.06(2) . . ?
S4 Mo3 S14 84.73(3) . . ?
S15 Mo3 S14 84.11(2) . . ?
S5 Mo3 S14 93.41(3) . . ?
S7 Mo3 S14 94.93(3) . . ?
S1 Mo3 Mo1 54.407(17) . . ?
S6 Mo3 Mo1 96.428(18) . . ?
S4 Mo3 Mo1 54.979(18) . . ?
S15 Mo3 Mo1 117.64(2) . . ?
S5 Mo3 Mo1 56.719(19) . . ?
S7 Mo3 Mo1 115.969(18) . . ?
S14 Mo3 Mo1 139.21(2) . . ?
S1 Mo3 Mo2 53.971(16) . . ?
S6 Mo3 Mo2 55.112(17) . . ?
S4 Mo3 Mo2 94.579(18) . . ?
S15 Mo3 Mo2 122.182(19) . . ?
S5 Mo3 Mo2 116.71(2) . . ?
S7 Mo3 Mo2 56.095(17) . . ?
S14 Mo3 Mo2 138.88(2) . . ?
Mo1 Mo3 Mo2 59.993(8) . . ?
Mo2 S1 Mo3 71.919(19) . . ?
Mo2 S1 Mo1 71.599(19) . . ?
Mo3 S1 Mo1 71.260(19) . . ?
S3 S2 Mo2 68.03(3) . . ?
S3 S2 Mo1 67.21(3) . . ?
Mo2 S2 Mo1 69.652(19) . . ?
S2 S3 Mo1 63.92(3) . . ?
S2 S3 Mo2 63.24(3) . . ?
Mo1 S3 Mo2 67.156(18) . . ?
S5 S4 Mo1 68.10(3) . . ?
S5 S4 Mo3 67.28(3) . . ?
Mo1 S4 Mo3 69.628(19) . . ?
S4 S5 Mo3 64.07(3) . . ?
S4 S5 Mo1 63.34(3) . . ?
Mo3 S5 Mo1 67.180(19) . . ?
S7 S6 Mo3 68.14(3) . . ?
S7 S6 Mo2 67.48(3) . . ?
Mo3 S6 Mo2 70.013(19) . . ?
S6 S7 Mo2 63.62(3) . . ?
S6 S7 Mo3 63.08(3) . . ?
Mo2 S7 Mo3 67.245(18) . . ?
C2 S8 Mo1 103.57(11) . . ?
C1 S9 Mo1 104.82(11) . . ?
N1 S10 N2 99.05(14) . . ?
C3 S11 Mo2 104.66(9) . . ?
C4 S12 Mo2 103.53(9) . . ?
N3 S13 N4 98.51(12) . . ?
C6 S14 Mo3 102.40(10) . . ?
C5 S15 Mo3 103.15(10) . . ?
N5 S16 N6 98.63(13) . . ?
C1 N1 S10 106.6(2) . . ?
C2 N2 S10 106.4(2) . . ?
C3 N3 S13 107.0(2) . . ?
C4 N4 S13 106.7(2) . . ?
C5 N5 S16 106.9(2) . . ?
C6 N6 S16 107.0(2) . . ?
N1 C1 C2 114.2(3) . . ?
N1 C1 S9 122.5(3) . . ?
C2 C1 S9 123.3(2) . . ?
N2 C2 C1 113.8(3) . . ?
N2 C2 S8 123.0(3) . . ?
C1 C2 S8 123.2(2) . . ?
N3 C3 C4 113.9(2) . . ?
N3 C3 S11 123.2(2) . . ?
C4 C3 S11 122.8(2) . . ?
N4 C4 C3 113.9(2) . . ?
N4 C4 S12 123.3(2) . . ?
C3 C4 S12 122.8(2) . . ?
N5 C5 C6 113.8(3) . . ?
N5 C5 S15 122.6(2) . . ?
C6 C5 S15 123.5(2) . . ?
N6 C6 C5 113.6(3) . . ?
N6 C6 S14 123.7(2) . . ?
C5 C6 S14 122.6(2) . . ?
C21 S20 C22 95.30(13) . . ?
C21 S21 C23 95.56(13) . . ?
C22 S22 C24 97.47(13) . . ?
C23 S23 C25 102.40(13) . . ?
C20 S24 C26 95.69(13) . . ?
C20 S25 C27 95.18(13) . . ?
C26 S26 C28 101.30(13) . . ?
C27 S27 C29 99.69(14) . . ?
C21 C20 S25 122.5(2) . . ?
C21 C20 S24 121.9(2) . . ?
S25 C20 S24 115.57(15) . . ?
C20 C21 S21 122.5(2) . . ?
C20 C21 S20 121.3(2) . . ?
S21 C21 S20 116.04(15) . . ?
C23 C22 S20 116.8(2) . . ?
C23 C22 S22 126.8(2) . . ?
S20 C22 S22 116.36(15) . . ?
C22 C23 S23 129.8(2) . . ?
C22 C23 S21 116.3(2) . . ?
S23 C23 S21 113.91(15) . . ?
C25 C24 S22 112.74(19) . . ?
C24 C25 S23 113.25(19) . . ?
C27 C26 S24 115.9(2) . . ?
C27 C26 S26 128.4(2) . . ?
S24 C26 S26 115.63(15) . . ?
C26 C27 S27 129.0(2) . . ?
C26 C27 S25 116.6(2) . . ?
S27 C27 S25 114.40(16) . . ?
C29 C28 S26 114.0(2) . . ?
C28 C29 S27 112.7(2) . . ?
C31 S30 C32 95.55(14) . . ?
C31 S31 C33 95.46(13) . . ?
C32 S32 C34 101.02(14) . . ?
C33 S33 C35 100.30(14) . . ?
C30 S34 C36 95.42(14) . . ?
C30 S35 C37 95.33(14) . . ?
C36 S36 C38 99.03(15) . . ?
C37 S37 C39 102.66(16) . . ?
C31 C30 S34 123.6(2) . . ?
C31 C30 S35 120.6(2) . . ?
S34 C30 S35 115.78(16) . . ?
C30 C31 S31 119.6(2) . . ?
C30 C31 S30 125.1(2) . . ?
S31 C31 S30 115.26(16) . . ?
C33 C32 S30 116.7(2) . . ?
C33 C32 S32 128.1(2) . . ?
S30 C32 S32 115.22(16) . . ?
C32 C33 S33 128.9(2) . . ?
C32 C33 S31 116.3(2) . . ?
S33 C33 S31 114.76(16) . . ?
C35 C34 S32 112.2(2) . . ?
C34 C35 S33 112.5(2) . . ?
C37 C36 S34 116.9(2) . . ?
C37 C36 S36 127.1(2) . . ?
S34 C36 S36 115.98(18) . . ?
C36 C37 S35 116.5(2) . . ?
C36 C37 S37 129.5(2) . . ?
S35 C37 S37 113.93(18) . . ?
C39 C38 S36 113.4(3) . . ?
C38 C39 S37 115.8(2) . . ?
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 S1 2.3657(7) . ?
Mo1 S4 2.4067(7) . ?
Mo1 S2 2.4245(7) . ?
Mo1 S9 2.4512(7) . ?
Mo1 S3 2.4887(7) . ?
Mo1 S5 2.4987(7) . ?
Mo1 S8 2.5046(8) . ?
Mo1 Mo3 2.7550(3) . ?
Mo1 Mo2 2.7640(3) . ?
Mo2 S1 2.3594(7) . ?
Mo2 S2 2.4153(7) . ?
Mo2 S6 2.4207(7) . ?
Mo2 S11 2.4766(7) . ?
Mo2 S7 2.4961(7) . ?
Mo2 S3 2.5087(7) . ?
Mo2 S12 2.5127(7) . ?
Mo2 Mo3 2.7734(3) . ?
Mo3 S1 2.3635(7) . ?
Mo3 S6 2.4137(7) . ?
Mo3 S4 2.4189(7) . ?
Mo3 S15 2.4668(7) . ?
Mo3 S5 2.4809(8) . ?
Mo3 S7 2.5125(7) . ?
Mo3 S14 2.5177(7) . ?
S2 S3 2.0332(9) . ?
S4 S5 2.0189(10) . ?
S6 S7 2.0364(9) . ?
S8 C2 1.739(3) . ?
S9 C1 1.739(3) . ?
S10 N1 1.647(3) . ?
S10 N2 1.651(3) . ?
S11 C3 1.739(3) . ?
S12 C4 1.735(3) . ?
S13 N3 1.649(2) . ?
S13 N4 1.657(3) . ?
S14 C6 1.731(3) . ?
S15 C5 1.739(3) . ?
S16 N5 1.651(3) . ?
S16 N6 1.652(3) . ?
N1 C1 1.314(4) . ?
N2 C2 1.319(4) . ?
N3 C3 1.323(3) . ?
N4 C4 1.324(3) . ?
N5 C5 1.316(4) . ?
N6 C6 1.318(4) . ?
C1 C2 1.438(4) . ?
C3 C4 1.432(4) . ?
C5 C6 1.445(4) . ?
S20 C21 1.720(3) . ?
S20 C22 1.743(3) . ?
S21 C21 1.717(3) . ?
S21 C23 1.743(3) . ?
S22 C22 1.748(3) . ?
S22 C24 1.808(3) . ?
S23 C23 1.741(3) . ?
S23 C25 1.809(3) . ?
S24 C20 1.714(3) . ?
S24 C26 1.739(3) . ?
S25 C20 1.713(3) . ?
S25 C27 1.749(3) . ?
S26 C26 1.745(3) . ?
S26 C28 1.811(3) . ?
S27 C27 1.742(3) . ?
S27 C29 1.800(3) . ?
C20 C21 1.392(4) . ?
C22 C23 1.357(4) . ?
C24 C25 1.514(4) . ?
C26 C27 1.353(4) . ?
C28 C29 1.511(4) . ?
S30 C31 1.723(3) . ?
S30 C32 1.748(3) . ?
S31 C31 1.723(3) . ?
S31 C33 1.750(3) . ?
S32 C32 1.754(3) . ?
S32 C34 1.813(3) . ?
S33 C33 1.744(3) . ?
S33 C35 1.806(3) . ?
S34 C30 1.724(3) . ?
S34 C36 1.738(3) . ?
S35 C30 1.730(3) . ?
S35 C37 1.742(3) . ?
S36 C36 1.748(3) . ?
S36 C38 1.808(4) . ?
S37 C37 1.747(3) . ?
S37 C39 1.813(4) . ?
C30 C31 1.388(4) . ?
C32 C33 1.346(4) . ?
C34 C35 1.513(4) . ?
C36 C37 1.361(4) . ?
C38 C39 1.518(6) . ?
