#------------------------------------------------------------------------------
#$Date: 2016-03-23 19:35:46 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179414 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/11/4331189.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_4331189
loop_
_publ_author_name
'Qi Li'
'Jinzhen Lu'
'John F. Boas'
'Daouda A. K. Traore'
'Matthew C. J. Wilce'
'Fuzhi Huang'
'Lisandra L. Martin'
'Tadaharu Ueda'
'Alan M. Bond'
_publ_contact_author_address
;School of Chemistry
Monash university
Clayton, Vic 3800 Australia
;
_publ_contact_author_email       alan.bond@monash.edu,lisa.martin@monash.edu
_publ_contact_author_fax         61399055142
_publ_contact_author_name        ' Prof Alan M Bond, A/prof Lisandra L Martin'
_publ_contact_author_phone       ' 61399051338'
_publ_section_title
;
 Spontaneous Redox Synthesis of the Charge Transfer Material
 TTF4[SVMo11O40]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12929
_journal_page_last               12937
_journal_paper_doi               10.1021/ic302045m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C26 H24 Cl4 Mo11 N0 O42 S17 V'
_chemical_formula_sum            'C26 H24 Cl4 Mo11 N0 O42 S17 V'
_chemical_formula_weight         2801.55
_chemical_name_common            TTF4pom3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.699(4)
_cell_length_b                   13.883(3)
_cell_length_c                   23.120(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.9
_cell_volume                     6897(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       Blu-Ice
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ADSC Quantum 210r Detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7292
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            100519
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.698
_exptl_crystal_description       block
_exptl_crystal_F_000             5364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.410
_refine_diff_density_rms         0.191
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0534
_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)+(0.0504P)²+242.5769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                5978
_reflns_number_total             6032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302045m_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        6897(2)
_cod_database_code               4331189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.07948(3) 0.77506(5) 0.48974(3) 0.01930(19) Uani 0.90 1 d P A 1
Mo2 Mo -0.08674(3) 0.77849(5) 0.48417(3) 0.0227(2) Uani 0.80 1 d P . 1
Mo3 Mo 0.06615(3) 0.94395(6) 0.36990(4) 0.0295(2) Uani 0.90 1 d P . 1
Mo5 Mo -0.09860(3) 0.94884(6) 0.36667(4) 0.0325(2) Uani 0.90 1 d P . 1
V1 V 0.07948(3) 0.77506(5) 0.48974(3) 0.01930(19) Uani 0.10 1 d P A 2
V2 V -0.08674(3) 0.77849(5) 0.48417(3) 0.0227(2) Uani 0.20 1 d P . 2
V3 V 0.06615(3) 0.94395(6) 0.36990(4) 0.0295(2) Uani 0.10 1 d P . 2
V5 V -0.09860(3) 0.94884(6) 0.36667(4) 0.0325(2) Uani 0.10 1 d P . 2
Mo4 Mo 0.16576(3) 0.99589(5) 0.50464(3) 0.0257(2) Uani 1 1 d . . .
Mo6 Mo 0.01130(3) 0.83066(5) 0.61861(4) 0.0305(2) Uani 1 1 d . . .
O1 O 0.0510(4) 0.9492(7) 0.4826(4) 0.0169(19) Uani 0.50 1 d PU . .
O1' O -0.0060(4) 1.0131(7) 0.4321(4) 0.0128(18) Uani 0.50 1 d PU . .
O2 O 0.0016(4) 0.9001(7) 0.5101(4) 0.0162(19) Uani 0.50 1 d PU . .
O2' O -0.0605(4) 0.9528(7) 0.4795(4) 0.0146(18) Uani 0.50 1 d PU . .
O3 O 0.0731(3) 0.9226(5) 0.6431(5) 0.084(3) Uani 1 1 d U . .
O4 O 0.0153(2) 0.7522(5) 0.6734(2) 0.0324(13) Uani 1 1 d U . .
O5 O -0.0475(3) 0.9249(5) 0.6396(5) 0.071(3) Uani 1 1 d U . .
O6 O 0.1166(3) 0.6717(5) 0.4855(3) 0.057(2) Uani 1 1 d U . .
O7 O 0.1452(3) 0.8629(5) 0.5121(2) 0.0422(16) Uani 1 1 d U . .
O8 O 0.0745(3) 0.8253(5) 0.4141(2) 0.0414(16) Uani 1 1 d U . .
O9 O 0.2427(3) 0.9924(5) 0.5080(3) 0.0473(17) Uani 1 1 d U . .
O10 O 0.1376(3) 0.9839(5) 0.4251(2) 0.0407(16) Uani 1 1 d U . .
O11 O 0.1002(3) 0.9167(4) 0.3124(2) 0.0324(13) Uani 1 1 d U . .
O12 O -0.0174(3) 0.9137(5) 0.3466(5) 0.072(2) Uani 1 1 d U . .
O13 O -0.0060(3) 0.7389(6) 0.4722(2) 0.0417(16) Uani 1 1 d U . .
O14 O -0.1274(3) 0.6778(5) 0.4775(4) 0.057(2) Uani 1 1 d U . .
O15 O -0.0976(4) 0.8295(5) 0.4076(3) 0.0528(19) Uani 1 1 d U . .
O16 O -0.0560(2) 0.7815(5) 0.5649(2) 0.0365(14) Uani 1 1 d U . .
O17 O 0.0648(3) 0.7767(5) 0.5700(2) 0.0400(15) Uani 1 1 d U . .
O18 O -0.1543(4) 0.9949(5) 0.4148(3) 0.059(2) Uani 1 1 d U . .
O19 O -0.1445(3) 0.9258(4) 0.3050(2) 0.0262(12) Uani 1 1 d U . .
O20 O 0.1473(4) 1.1286(6) 0.5000(3) 0.063(2) Uani 1 1 d U . .
C1 C 0.1561(4) 0.5636(6) 0.8832(3) 0.0314(18) Uani 1 1 d . . .
H1 H 0.1661 0.5506 0.9229 0.038 Uiso 1 1 calc R . .
C2 C 0.1016(4) 0.6027(6) 0.8618(3) 0.0286(17) Uani 1 1 d . . .
H2 H 0.0721 0.6185 0.8858 0.034 Uiso 1 1 calc R . .
C3 C 0.1580(3) 0.5768(5) 0.7740(3) 0.0172(14) Uani 1 1 d . . .
C4 C 0.1748(3) 0.5721(5) 0.7178(3) 0.0195(14) Uani 1 1 d . . .
C5 C 0.2294(4) 0.5377(6) 0.6294(4) 0.0330(19) Uani 1 1 d . . .
H5 H 0.2579 0.5177 0.6053 0.040 Uiso 1 1 calc R . .
C6 C 0.1743(4) 0.5729(7) 0.6075(4) 0.035(2) Uani 1 1 d . . .
H6 H 0.1625 0.5789 0.5674 0.043 Uiso 1 1 calc R . .
C7 C 0.2530(5) 0.7016(7) 0.3831(4) 0.040(2) Uani 1 1 d . . .
H7 H 0.2629 0.6904 0.4230 0.048 Uiso 1 1 calc R . .
C8 C 0.1973(5) 0.7354(6) 0.3606(4) 0.035(2) Uani 1 1 d . . .
H8 H 0.1665 0.7475 0.3838 0.042 Uiso 1 1 calc R . .
C9 C 0.2573(3) 0.7139(5) 0.2747(3) 0.0227(15) Uani 1 1 d . . .
C10 C 0.2735(3) 0.7099(5) 0.2183(3) 0.0213(15) Uani 1 1 d . . .
C11 C 0.3257(4) 0.6763(6) 0.1289(4) 0.0267(17) Uani 1 1 d . . .
H11 H 0.3538 0.6586 0.1039 0.032 Uiso 1 1 calc R . .
C12 C 0.2692(4) 0.7111(6) 0.1083(4) 0.0285(17) Uani 1 1 d . . .
H12 H 0.2563 0.7173 0.0684 0.034 Uiso 1 1 calc R . .
C13 C 0.0261(7) 0.3138(15) 0.6726(8) 0.102(6) Uani 1 1 d . . .
H13A H 0.0342 0.2660 0.7033 0.123 Uiso 1 1 calc R . .
H13B H 0.0229 0.2798 0.6356 0.123 Uiso 1 1 calc R . .
Cl1 Cl -0.0490(3) 0.3684(4) 0.6779(2) 0.128(2) Uani 1 1 d . . .
Cl2 Cl 0.0826(4) 0.3808(6) 0.6766(4) 0.174(3) Uani 1 1 d . . .
S1 S 0.08830(8) 0.62258(13) 0.78761(8) 0.0212(4) Uani 1 1 d . . .
S2 S 0.20746(9) 0.53799(14) 0.83451(8) 0.0254(4) Uani 1 1 d . . .
S3 S 0.24631(9) 0.53012(14) 0.70456(9) 0.0257(4) Uani 1 1 d . . .
S4 S 0.12535(9) 0.60731(16) 0.65694(8) 0.0301(5) Uani 1 1 d . . .
S5 S 0.30580(10) 0.67941(15) 0.33606(10) 0.0335(5) Uani 1 1 d . . .
S6 S 0.18559(9) 0.75534(15) 0.28678(8) 0.0259(4) Uani 1 1 d . . .
S7 S 0.22160(8) 0.74364(15) 0.15841(8) 0.0258(4) Uani 1 1 d . . .
S8 S 0.34399(8) 0.66596(13) 0.20340(9) 0.0254(4) Uani 1 1 d . . .
S9 S 0.0000 1.0000 0.5000 0.0191(5) Uani 1 2 d S . .
O1W O 0.0084(5) 0.5190(9) 0.5465(7) 0.120(4) Uani 1 1 d U . .
H1B H 0.0375 0.4786 0.5301 0.143 Uiso 1 1 d R . .
H1A H 0.0232 0.5307 0.5869 0.143 Uiso 1 1 d 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O6 Mo1 O8 103.5(4) . .
O6 Mo1 O7 102.7(4) . .
O8 Mo1 O7 87.6(2) . .
O6 Mo1 O13 103.0(4) . .
O8 Mo1 O13 88.4(3) . .
O7 Mo1 O13 154.1(3) . .
O6 Mo1 O17 102.4(4) . .
O8 Mo1 O17 154.2(3) . .
O7 Mo1 O17 87.0(3) . .
O13 Mo1 O17 85.6(2) . .
O6 Mo1 O1 162.6(4) . .
O8 Mo1 O1 66.1(3) . .
O7 Mo1 O1 64.2(3) . .
O13 Mo1 O1 90.9(3) . .
O17 Mo1 O1 88.8(3) . .
O6 Mo1 O2 162.9(4) . .
O8 Mo1 O2 88.0(3) . .
O7 Mo1 O2 90.2(3) . .
O13 Mo1 O2 64.1(3) . .
O17 Mo1 O2 66.8(3) . .
O1 Mo1 O2 34.5(3) . .
O14 Mo2 O15 103.5(4) . .
O14 Mo2 O13 103.5(3) . .
O15 Mo2 O13 88.2(3) . .
O14 Mo2 O16 102.9(4) . .
O15 Mo2 O16 153.6(3) . .
O13 Mo2 O16 86.8(2) . .
O14 Mo2 O20 102.5(4) . 5_576
O15 Mo2 O20 85.8(3) . 5_576
O13 Mo2 O20 153.9(4) . 5_576
O16 Mo2 O20 87.3(3) . 5_576
O14 Mo2 O2' 160.4(4) . .
O15 Mo2 O2' 66.1(3) . .
O13 Mo2 O2' 93.1(3) . .
O16 Mo2 O2' 88.3(3) . .
O20 Mo2 O2' 61.4(4) 5_576 .
O11 Mo3 O12 104.0(4) . .
O11 Mo3 O5 104.0(4) . 5_576
O12 Mo3 O5 90.0(3) . 5_576
O11 Mo3 O8 102.2(3) . .
O12 Mo3 O8 88.7(3) . .
O5 Mo3 O8 153.3(4) 5_576 .
O11 Mo3 O10 100.8(3) . .
O12 Mo3 O10 155.0(4) . .
O5 Mo3 O10 86.5(3) 5_576 .
O8 Mo3 O10 83.6(3) . .
O11 Mo3 O1' 161.9(3) . .
O12 Mo3 O1' 65.5(4) . .
O5 Mo3 O1' 62.9(4) 5_576 .
O8 Mo3 O1' 92.5(3) . .
O10 Mo3 O1' 91.1(3) . .
O19 Mo5 O18 102.6(3) . .
O19 Mo5 O3 103.4(4) . 5_576
O18 Mo5 O3 88.4(4) . 5_576
O19 Mo5 O15 102.9(3) . .
O18 Mo5 O15 88.0(3) . .
O3 Mo5 O15 153.6(4) 5_576 .
O19 Mo5 O12 101.7(4) . .
O18 Mo5 O12 155.7(4) . .
O3 Mo5 O12 85.3(3) 5_576 .
O15 Mo5 O12 87.3(3) . .
O19 Mo5 O1' 157.9(3) . .
O18 Mo5 O1' 92.8(3) . .
O3 Mo5 O1' 60.8(4) 5_576 .
O15 Mo5 O1' 93.3(3) . .
O12 Mo5 O1' 63.7(3) . .
O9 Mo4 O10 103.5(3) . .
O9 Mo4 O20 103.6(4) . .
O10 Mo4 O20 89.6(3) . .
O9 Mo4 O7 102.3(3) . .
O10 Mo4 O7 87.4(3) . .
O20 Mo4 O7 153.9(4) . .
O9 Mo4 O18 102.8(4) . 5_576
O10 Mo4 O18 153.7(3) . 5_576
O20 Mo4 O18 86.3(3) . 5_576
O7 Mo4 O18 85.0(3) . 5_576
O9 Mo4 O2' 161.2(4) . 5_576
O10 Mo4 O2' 89.4(3) . 5_576
O20 Mo4 O2' 62.1(4) . 5_576
O7 Mo4 O2' 91.9(3) . 5_576
O18 Mo4 O2' 65.7(3) 5_576 5_576
O4 Mo6 O17 102.9(3) . .
O4 Mo6 O3 104.8(4) . .
O17 Mo6 O3 88.7(3) . .
O4 Mo6 O16 102.5(3) . .
O17 Mo6 O16 87.1(3) . .
O3 Mo6 O16 152.6(4) . .
O4 Mo6 O5 102.6(4) . .
O17 Mo6 O5 154.4(4) . .
O3 Mo6 O5 86.2(3) . .
O16 Mo6 O5 86.1(3) . .
O4 Mo6 O1' 159.0(3) . 5_576
O17 Mo6 O1' 93.3(3) . 5_576
O3 Mo6 O1' 61.9(4) . 5_576
O16 Mo6 O1' 91.4(3) . 5_576
O5 Mo6 O1' 62.3(4) . 5_576
S9 O1 O2 57.9(5) . .
S9 O1 O2' 58.2(5) . 5_576
O2 O1 O2' 101.5(7) . 5_576
S9 O1 O1' 56.5(4) . .
O2 O1 O1' 91.9(6) . .
O2' O1 O1' 87.8(6) 5_576 .
S9 O1 Mo1 131.3(5) . .
O2 O1 Mo1 73.4(5) . .
O2' O1 Mo1 140.2(6) 5_576 .
O1' O1 Mo1 131.2(6) . .
S9 O1' O2 48.9(4) . 5_576
S9 O1' O1 48.9(4) . .
O2 O1' O1 83.6(6) 5_576 .
S9 O1' Mo6 124.9(5) . 5_576
O2 O1' Mo6 75.9(4) 5_576 5_576
O1 O1' Mo6 136.2(5) . 5_576
S9 O1' Mo3 124.6(5) . .
O2 O1' Mo3 136.5(5) 5_576 .
O1 O1' Mo3 75.7(4) . .
Mo6 O1' Mo3 93.2(3) 5_576 .
S9 O1' Mo5 120.8(4) . .
O2 O1' Mo5 130.2(5) 5_576 .
O1 O1' Mo5 129.3(5) . .
Mo6 O1' Mo5 92.6(3) 5_576 .
Mo3 O1' Mo5 91.7(3) . .
S9 O2 O1 58.6(5) . .
S9 O2 O2' 58.6(5) . .
O1 O2 O2' 102.3(7) . .
S9 O2 O1' 57.2(4) . 5_576
O1 O2 O1' 92.5(7) . 5_576
O2' O2 O1' 88.7(6) . 5_576
S9 O2 Mo1 130.7(5) . .
O1 O2 Mo1 72.1(5) . .
O2' O2 Mo1 140.9(6) . .
O1' O2 Mo1 129.6(5) 5_576 .
S9 O2' O2 53.9(5) . .
S9 O2' O1 54.2(5) . 5_576
O2 O2' O1 96.2(7) . 5_576
S9 O2' Mo4 128.4(5) . 5_576
O2 O2' Mo4 143.3(6) . 5_576
O1 O2' Mo4 74.2(5) 5_576 5_576
S9 O2' Mo2 127.7(5) . .
O2 O2' Mo2 73.9(5) . .
O1 O2' Mo2 143.8(6) 5_576 .
Mo4 O2' Mo2 93.0(3) 5_576 .
Mo6 O3 V5 144.4(6) . 5_576
Mo6 O3 Mo5 144.4(6) . 5_576
V5 O3 Mo5 0.00(6) 5_576 5_576
V3 O5 Mo3 0.00(7) 5_576 5_576
V3 O5 Mo6 140.2(5) 5_576 .
Mo3 O5 Mo6 140.2(5) 5_576 .
Mo1 O7 Mo4 140.6(4) . .
Mo1 O8 Mo3 143.1(4) . .
Mo4 O10 Mo3 142.6(3) . .
Mo3 O12 Mo5 138.7(5) . .
Mo2 O13 Mo1 141.6(4) . .
Mo2 O15 Mo5 141.4(4) . .
Mo2 O16 Mo6 141.5(3) . .
Mo6 O17 Mo1 141.2(4) . .
Mo5 O18 Mo4 141.6(4) . 5_576
Mo4 O20 V2 142.6(6) . 5_576
Mo4 O20 Mo2 142.6(6) . 5_576
V2 O20 Mo2 0.00(5) 5_576 5_576
C2 C1 S2 117.5(6) . .
C2 C1 H1 121.3 . .
S2 C1 H1 121.3 . .
C1 C2 S1 116.9(6) . .
C1 C2 H2 121.5 . .
S1 C2 H2 121.5 . .
C4 C3 S1 122.7(5) . .
C4 C3 S2 121.6(5) . .
S1 C3 S2 115.7(4) . .
C3 C4 S4 122.2(5) . .
C3 C4 S3 122.6(6) . .
S4 C4 S3 115.2(4) . .
C6 C5 S3 117.5(6) . .
C6 C5 H5 121.3 . .
S3 C5 H5 121.3 . .
C5 C6 S4 116.9(6) . .
C5 C6 H6 121.6 . .
S4 C6 H6 121.6 . .
C8 C7 S5 117.7(7) . .
C8 C7 H7 121.2 . .
S5 C7 H7 121.2 . .
C7 C8 S6 116.6(7) . .
C7 C8 H8 121.7 . .
S6 C8 H8 121.7 . .
C10 C9 S5 123.8(6) . .
C10 C9 S6 121.1(6) . .
S5 C9 S6 115.2(5) . .
C9 C10 S7 121.1(5) . .
C9 C10 S8 123.0(6) . .
S7 C10 S8 115.8(4) . .
C12 C11 S8 117.3(6) . .
C12 C11 H11 121.3 . .
S8 C11 H11 121.3 . .
C11 C12 S7 117.4(6) . .
C11 C12 H12 121.3 . .
S7 C12 H12 121.3 . .
Cl2 C13 Cl1 117.4(12) . .
Cl2 C13 H13A 107.9 . .
Cl1 C13 H13A 107.9 . .
Cl2 C13 H13B 107.9 . .
Cl1 C13 H13B 107.9 . .
H13A C13 H13B 107.2 . .
C3 S1 C2 95.3(4) . .
C3 S2 C1 94.5(4) . .
C4 S3 C5 95.0(4) . .
C4 S4 C6 95.2(4) . .
C7 S5 C9 95.0(4) . .
C8 S6 C9 95.4(4) . .
C12 S7 C10 94.8(4) . .
C11 S8 C10 94.7(4) . .
O2 S9 O2 180.0(7) . 5_576
O2 S9 O1 63.5(5) . .
O2 S9 O1 116.5(5) 5_576 .
O2 S9 O1 116.5(5) . 5_576
O2 S9 O1 63.5(5) 5_576 5_576
O1 S9 O1 180.0(7) . 5_576
O2 S9 O2' 67.6(5) . .
O2 S9 O2' 112.4(5) 5_576 .
O1 S9 O2' 112.4(5) . .
O1 S9 O2' 67.6(5) 5_576 .
O2 S9 O2' 112.4(5) . 5_576
O2 S9 O2' 67.6(5) 5_576 5_576
O1 S9 O2' 67.6(5) . 5_576
O1 S9 O2' 112.4(5) 5_576 5_576
O2' S9 O2' 180.0(7) . 5_576
O2 S9 O1' 73.8(5) . 5_576
O2 S9 O1' 106.2(5) 5_576 5_576
O1 S9 O1' 105.5(5) . 5_576
O1 S9 O1' 74.5(5) 5_576 5_576
O2' S9 O1' 102.4(5) . 5_576
O2' S9 O1' 77.6(5) 5_576 5_576
O2 S9 O1' 106.2(5) . .
O2 S9 O1' 73.8(5) 5_576 .
O1 S9 O1' 74.5(5) . .
O1 S9 O1' 105.5(5) 5_576 .
O2' S9 O1' 77.6(5) . .
O2' S9 O1' 102.4(5) 5_576 .
O1' S9 O1' 180.000(1) 5_576 .
H1B O1W H1A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.655(6) .
Mo1 O8 1.872(6) .
Mo1 O7 1.893(6) .
Mo1 O13 1.911(6) .
Mo1 O17 1.925(5) .
Mo1 O1 2.495(10) .
Mo1 O2 2.513(9) .
Mo2 O14 1.648(6) .
Mo2 O15 1.891(6) .
Mo2 O13 1.892(6) .
Mo2 O16 1.893(6) .
Mo2 O20 1.912(7) 5_576
Mo2 O2' 2.492(10) .
Mo3 O11 1.653(5) .
Mo3 O12 1.866(7) .
Mo3 O5 1.871(7) 5_576
Mo3 O8 1.933(7) .
Mo3 O10 1.947(6) .
Mo3 O1' 2.464(9) .
Mo5 O19 1.653(5) .
Mo5 O18 1.865(7) .
Mo5 O3 1.891(8) 5_576
Mo5 O15 1.907(7) .
Mo5 O12 1.945(7) .
Mo5 O1' 2.505(9) .
Mo4 O9 1.661(6) .
Mo4 O10 1.863(6) .
Mo4 O20 1.886(7) .
Mo4 O7 1.913(7) .
Mo4 O18 1.918(6) 5_576
Mo4 O2' 2.468(9) 5_576
Mo6 O4 1.664(6) .
Mo6 O17 1.881(6) .
Mo6 O3 1.881(7) .
Mo6 O16 1.907(6) .
Mo6 O5 1.936(7) .
Mo6 O1' 2.461(9) 5_576
O1 S9 1.416(9) .
O1 O2 1.485(13) .
O1 O2' 1.615(13) 5_576
O1 O1' 1.811(13) .
O1' S9 1.567(8) .
O1' O2 1.791(13) 5_576
O1' Mo6 2.461(9) 5_576
O2 S9 1.406(10) .
O2 O2' 1.608(13) .
O2 O1' 1.791(13) 5_576
O2' S9 1.485(9) .
O2' O1 1.615(13) 5_576
O2' Mo4 2.468(9) 5_576
O3 V5 1.891(8) 5_576
O3 Mo5 1.891(8) 5_576
O5 V3 1.871(7) 5_576
O5 Mo3 1.871(7) 5_576
O18 Mo4 1.918(6) 5_576
O20 V2 1.912(7) 5_576
O20 Mo2 1.912(7) 5_576
C1 C2 1.332(12) .
C1 S2 1.728(9) .
C1 H1 0.9300 .
C2 S1 1.722(8) .
C2 H2 0.9300 .
C3 C4 1.400(10) .
C3 S1 1.709(7) .
C3 S2 1.726(7) .
C4 S4 1.718(7) .
C4 S3 1.724(7) .
C5 C6 1.325(13) .
C5 S3 1.728(9) .
C5 H5 0.9300 .
C6 S4 1.733(9) .
C6 H6 0.9300 .
C7 C8 1.333(14) .
C7 S5 1.713(11) .
C7 H7 0.9300 .
C8 S6 1.712(8) .
C8 H8 0.9300 .
C9 C10 1.399(11) .
C9 S5 1.713(8) .
C9 S6 1.718(7) .
C10 S7 1.724(7) .
C10 S8 1.724(7) .
C11 C12 1.343(12) .
C11 S8 1.718(8) .
C11 H11 0.9300 .
C12 S7 1.716(8) .
C12 H12 0.9300 .
C13 Cl2 1.531(19) .
C13 Cl1 1.817(16) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
S9 O2 1.406(10) 5_576
S9 O1 1.416(9) 5_576
S9 O2' 1.485(9) 5_576
S9 O1' 1.567(8) 5_576
O1W H1B 0.9599 .
O1W H1A 0.9599 .
