#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/33/2103334.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103334
loop_
_publ_author_name
'Liu, Shizhong'
'Li, Jianping'
'Feng, Xianhua'
'Cao, Zhengtai'
'Zhang, Zhenwen'
'Wang, Zheng'
'Xing, Yan'
'Jia, Hengqing'
'Lin, Yonghua'
_publ_section_title
;
 Synthesis, properties and X-ray crystal structure of a new
 heteropolyacid supermolecular charge-transfer complex
 [(VB₁)₂DMFHPMo₁₂O₄₀·5DMF]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              803
_journal_page_last               807
_journal_paper_doi               10.1107/S010876810201008X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C42 H76 Mo12 N14 O52 P S2'
_chemical_formula_weight         2855.54
_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
_cell_angle_alpha                103.900(3)
_cell_angle_beta                 98.87(3)
_cell_angle_gamma                112.85(3)
_cell_formula_units_Z            1
_cell_length_a                   12.322(3)
_cell_length_b                   13.607(3)
_cell_length_c                   14.160(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.73
_cell_measurement_theta_min      4.89
_cell_volume                     2040.9(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6706
_diffrn_reflns_theta_max         23.02
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_T_max  0.99156
_exptl_absorpt_correction_T_min  0.50034
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_F_000             1393
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.631
_refine_ls_extinction_coef       0.0159(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.198
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.328
_refine_ls_restrained_S_obs      1.198
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_obs          0.0893
_refine_ls_shift/esd_max         3.172
_refine_ls_shift/esd_mean        0.361
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1012P)²+51.6101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2676
_refine_ls_wR_factor_obs         0.2188
_reflns_number_observed          4509
_reflns_number_total             5563
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            an0598.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+51.6101P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+51.6101P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2040.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2103334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Mo1 0.57249(13) 1.71194(13) 0.38258(12) 0.0342(5) Uani d . 1 Mo
Mo2 0.45421(13) 1.22660(12) 0.36716(11) 0.0291(5) Uani d . 1 Mo
Mo3 0.71913(14) 1.40458(14) 0.57288(12) 0.0355(5) Uani d . 1 Mo
Mo4 0.52727(13) 1.43677(12) 0.24877(10) 0.0285(5) Uani d . 1 Mo
Mo5 0.79054(13) 1.61636(14) 0.45610(12) 0.0349(5) Uani d . 1 Mo
Mo6 0.23461(12) 1.32187(12) 0.29269(10) 0.0285(5) Uani d . 1 Mo
P 0.5000 1.5000 0.5000 0.047(2) Uani d S 1 P
S 0.9179(8) 1.3688(7) 0.3553(7) 0.095(2) Uani d . 1 S
O1 0.4387(19) 1.1019(15) 0.3095(17) 0.098(7) Uani d . 1 O
O2 0.602(2) 1.8080(17) 0.3291(15) 0.112(8) Uani d . 1 O
O3 0.1125(17) 1.2397(18) 0.1939(14) 0.102(7) Uani d . 1 O
O4 0.5297(16) 1.5766(17) 0.2694(15) 0.092(6) Uani d . 1 O
O5 0.816(2) 1.3514(18) 0.6041(15) 0.096(6) Uani d . 1 O
O6 0.544(2) 1.408(2) 0.1335(13) 0.111(8) Uani d . 1 O
O7 0.3530(17) 1.3724(19) 0.2233(18) 0.103(7) Uani d . 1 O
O8 0.9261(16) 1.6657(18) 0.4327(16) 0.092(6) Uani d . 1 O
O9 0.5183(15) 1.3053(16) 0.2739(17) 0.093(6) Uani d . 1 O
O10 0.4056(17) 1.663(2) 0.3668(16) 0.130(10) Uani d . 1 O
O11 0.6155(18) 1.287(3) 0.4470(18) 0.139(11) Uani d . 1 O
O12 0.6021(19) 1.799(2) 0.5151(15) 0.125(9) Uani d . 1 O
O13 0.7287(17) 1.7141(16) 0.4304(18) 0.109(8) Uani d . 1 O
O14 0.2991(16) 1.2217(16) 0.3044(18) 0.094(7) Uani d . 1 O
O15 0.779(2) 1.5437(17) 0.6847(14) 0.102(7) Uani d . 1 O
O16 0.6929(18) 1.5102(18) 0.321(2) 0.126(10) Uani d . 1 O
O17 0.803(3) 1.500(2) 0.4950(16) 0.136(11) Uani d . 1 O
O18 0.162(3) 1.294(2) 0.4007(18) 0.147(10) Uani d . 1 O
O19 0.571(3) 1.547(3) 0.414(3) 0.207(19) Uani d . 1 O
O20 0.356(3) 1.469(3) 0.452(2) 0.189(16) Uani d . 1 O
O21 0.453(3) 1.402(4) 0.3928(17) 0.201(18) Uani d . 1 O
O22 0.511(3) 1.390(3) 0.504(3) 0.171(12) Uani d . 1 O
O23 0.857(4) 1.266(3) 0.048(3) 0.245(15) Uani d . 1 O
H23 0.904(4) 1.267(3) 0.012(3) 0.080 Uiso calc R 1 H
O24 0.655(2) 1.149(2) -0.238(2) 0.128(9) Uani d . 1 O
H24 0.689(2) 1.131(2) -0.281(2) 0.080 Uiso calc R 1 H
O25 1.193(3) 1.029(2) 0.824(2) 0.126(8) Uani d . 1 O
H25 1.152(3) 0.989(2) 0.766(2) 0.080 Uiso calc R 1 H
O26 0.991(4) 0.704(3) 0.086(3) 0.276(14) Uani d . 1 O
H26 1.039(4) 0.714(3) 0.051(3) 0.080 Uiso calc R 1 H
N1 0.8840(18) 1.0316(16) 0.5504(14) 0.062(5) Uani d . 1 N
N2 0.900(3) 1.018(2) 0.389(2) 0.099(8) Uani d . 1 N
N3 0.7370(17) 1.0795(15) 0.6088(14) 0.073(5) Uani d . 1 N
N4 0.7606(15) 1.1758(17) 0.3259(13) 0.059(5) Uani d . 1 N
N5 0.666(3) 1.313(3) -0.141(2) 0.108(9) Uani d . 1 N
N6 1.194(3) 1.029(3) 0.981(2) 0.121(11) Uani d . 1 N
N7 0.833(4) 0.687(4) 0.106(4) 0.149(15) Uiso d D 1 N
C1 0.8418(18) 1.038(2) 0.4592(17) 0.059(6) Uani d . 1 C
C2 0.833(3) 1.053(3) 0.621(2) 0.081(8) Uani d . 1 C
C3 0.880(3) 1.044(3) 0.724(2) 0.091(9) Uani d . 1 C
H3A 0.834(3) 1.062(3) 0.769(2) 0.080 Uiso calc R 1 H
H3B 0.965(3) 1.096(3) 0.753(2) 0.080 Uiso calc R 1 H
H3C 0.870(3) 0.969(3) 0.716(2) 0.080 Uiso calc R 1 H
C4 0.695(3) 1.087(2) 0.518(2) 0.078(8) Uani d . 1 C
H4 0.633(3) 1.110(2) 0.510(2) 0.080 Uiso calc R 1 H
C5 0.738(2) 1.062(3) 0.4411(18) 0.072(7) Uani d . 1 C
C6 0.687(2) 1.071(2) 0.3436(17) 0.069(7) Uani d . 1 C
H6A 0.679(2) 1.007(2) 0.2892(17) 0.080 Uiso calc R 1 H
H6B 0.605(2) 1.065(2) 0.3407(17) 0.080 Uiso calc R 1 H
C7 0.858(3) 1.266(3) 0.396(3) 0.089(10) Uani d . 1 C
C8 0.814(3) 1.305(3) 0.245(2) 0.085(8) Uani d . 1 C
C9 0.729(2) 1.200(3) 0.2374(17) 0.075(7) Uani d . 1 C
C10 0.623(3) 1.118(3) 0.153(2) 0.100(10) Uani d . 1 C
H10A 0.581(3) 1.053(3) 0.171(2) 0.080 Uiso calc R 1 H
H10B 0.650(3) 1.097(3) 0.095(2) 0.080 Uiso calc R 1 H
H10C 0.569(3) 1.151(3) 0.138(2) 0.080 Uiso calc R 1 H
C11 0.816(4) 1.377(4) 0.176(3) 0.146(17) Uani d . 1 C
H11A 0.736(4) 1.341(4) 0.127(3) 0.080 Uiso calc R 1 H
H11B 0.827(4) 1.450(4) 0.217(3) 0.080 Uiso calc R 1 H
C12 0.902(4) 1.394(6) 0.125(4) 0.19(3) Uani d . 1 C
H12A 0.983(4) 1.423(6) 0.170(4) 0.080 Uiso calc R 1 H
H12B 0.902(4) 1.445(6) 0.088(4) 0.080 Uiso calc R 1 H
C13 0.563(3) 1.246(4) -0.107(3) 0.15(2) Uani d . 1 C
H13A 0.546(3) 1.296(4) -0.058(3) 0.080 Uiso calc R 1 H
H13B 0.584(3) 1.197(4) -0.077(3) 0.080 Uiso calc R 1 H
H13C 0.491(3) 1.201(4) -0.164(3) 0.080 Uiso calc R 1 H
C14 0.716(4) 1.427(3) -0.106(3) 0.21(3) Uani d . 1 C
H14A 0.678(4) 1.451(3) -0.057(3) 0.080 Uiso calc R 1 H
H14B 0.703(4) 1.455(3) -0.162(3) 0.080 Uiso calc R 1 H
H14C 0.802(4) 1.458(3) -0.075(3) 0.080 Uiso calc R 1 H
C15 0.695(4) 1.251(3) -0.208(3) 0.124(13) Uani d . 1 C
H15 0.754(4) 1.291(3) -0.236(3) 0.080 Uiso calc R 1 H
C16 1.310(4) 1.113(4) 1.025(4) 0.21(3) Uani d . 1 C
H16A 1.350(4) 1.129(4) 0.974(4) 0.080 Uiso calc R 1 H
H16B 1.355(4) 1.089(4) 1.068(4) 0.080 Uiso calc R 1 H
H16C 1.307(4) 1.179(4) 1.065(4) 0.080 Uiso calc R 1 H
C17 1.124(4) 0.990(4) 1.042(4) 0.255(17) Uani d . 1 C
H17A 1.045(4) 0.932(4) 1.001(4) 0.080 Uiso calc R 1 H
H17B 1.116(4) 1.051(4) 1.085(4) 0.080 Uiso calc R 1 H
H17C 1.164(4) 0.960(4) 1.082(4) 0.080 Uiso calc R 1 H
C18 1.149(3) 0.987(3) 0.882(2) 0.085(8) Uani d . 1 C
H18 1.077(3) 0.920(3) 0.855(2) 0.080 Uiso calc R 1 H
C19 0.700(4) 0.658(4) 0.072(3) 0.221(14) Uani d D 1 C
H19A 0.662(4) 0.643(4) 0.125(3) 0.080 Uiso calc R 1 H
H19B 0.661(4) 0.592(4) 0.012(3) 0.080 Uiso calc R 1 H
H19C 0.692(4) 0.720(4) 0.057(3) 0.080 Uiso calc R 1 H
C20 0.873(4) 0.684(4) 0.205(4) 0.236(17) Uani d . 1 C
H20A 0.806(4) 0.665(4) 0.235(4) 0.080 Uiso calc R 1 H
H20B 0.938(4) 0.756(4) 0.247(4) 0.080 Uiso calc R 1 H
H20C 0.903(4) 0.628(4) 0.201(4) 0.080 Uiso calc R 1 H
C21 0.865(6) 0.701(5) 0.028(5) 0.21(2) Uani d . 1 C
H21 0.832(6) 0.707(5) -0.033(5) 0.080 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Mo1 O12 . . 100.2(12)
O2 Mo1 O10 . . 101.7(13)
O12 Mo1 O10 . . 89.1(10)
O2 Mo1 O13 . . 104.3(12)
O12 Mo1 O13 . . 84.9(10)
O10 Mo1 O13 . . 154.0(11)
O2 Mo1 O4 . . 102.1(10)
O12 Mo1 O4 . . 157.7(11)
O10 Mo1 O4 . . 87.1(10)
O13 Mo1 O4 . . 88.9(8)
O2 Mo1 O19 . . 156.3(13)
O12 Mo1 O19 . . 98.3(12)
O10 Mo1 O19 . . 93.3(13)
O13 Mo1 O19 . . 62.7(10)
O4 Mo1 O19 . . 60.1(10)
O2 Mo1 O22 . 2_686 157.1(13)
O12 Mo1 O22 . 2_686 63.4(12)
O10 Mo1 O22 . 2_686 64.3(12)
O13 Mo1 O22 . 2_686 90.6(12)
O4 Mo1 O22 . 2_686 95.4(11)
O19 Mo1 O22 . 2_686 46.6(12)
O1 Mo2 O11 . . 98.0(12)
O1 Mo2 O14 . . 102.9(10)
O11 Mo2 O14 . . 158.9(11)
O1 Mo2 O12 . 2_686 99.9(11)
O11 Mo2 O12 . 2_686 88.7(10)
O14 Mo2 O12 . 2_686 90.9(9)
O1 Mo2 O9 . . 100.1(9)
O11 Mo2 O9 . . 88.2(10)
O14 Mo2 O9 . . 85.0(8)
O12 Mo2 O9 2_686 . 159.9(11)
O1 Mo2 O21 . . 160.2(10)
O11 Mo2 O21 . . 94.3(12)
O14 Mo2 O21 . . 64.7(9)
O12 Mo2 O21 2_686 . 95.7(11)
O9 Mo2 O21 . . 64.8(9)
O1 Mo2 O22 . . 157.0(12)
O11 Mo2 O22 . . 66.1(12)
O14 Mo2 O22 . . 94.7(11)
O12 Mo2 O22 2_686 . 64.7(12)
O9 Mo2 O22 . . 96.0(11)
O21 Mo2 O22 . . 42.7(10)
O5 Mo3 O10 . 2_686 101.0(11)
O5 Mo3 O11 . . 98.9(12)
O10 Mo3 O11 2_686 . 87.2(10)
O5 Mo3 O15 . . 102.8(10)
O10 Mo3 O15 2_686 . 88.3(10)
O11 Mo3 O15 . . 158.3(11)
O5 Mo3 O17 . . 102.2(11)
O10 Mo3 O17 2_686 . 156.9(13)
O11 Mo3 O17 . . 89.1(11)
O15 Mo3 O17 . . 86.7(9)
O5 Mo3 O20 . 2_686 161.5(10)
O10 Mo3 O20 2_686 2_686 91.8(12)
O11 Mo3 O20 . 2_686 95.0(12)
O15 Mo3 O20 . 2_686 63.9(9)
O17 Mo3 O20 . 2_686 65.7(11)
O5 Mo3 O22 . . 153.6(12)
O10 Mo3 O22 2_686 . 62.7(11)
O11 Mo3 O22 . . 61.8(11)
O15 Mo3 O22 . . 97.4(11)
O17 Mo3 O22 . . 95.6(12)
O20 Mo3 O22 2_686 . 44.9(10)
O6 Mo4 O4 . . 101.1(11)
O6 Mo4 O16 . . 98.3(13)
O4 Mo4 O16 . . 88.2(9)
O6 Mo4 O9 . . 99.1(11)
O4 Mo4 O9 . . 159.8(10)
O16 Mo4 O9 . . 88.8(9)
O6 Mo4 O7 . . 102.4(11)
O4 Mo4 O7 . . 88.6(9)
O16 Mo4 O7 . . 159.3(12)
O9 Mo4 O7 . . 87.1(8)
O6 Mo4 O19 . . 155.6(15)
O4 Mo4 O19 . . 63.0(14)
O16 Mo4 O19 . . 64.6(12)
O9 Mo4 O19 . . 97.7(14)
O7 Mo4 O19 . . 95.8(11)
O6 Mo4 O21 . . 158.1(14)
O4 Mo4 O21 . . 96.7(13)
O16 Mo4 O21 . . 94.9(12)
O9 Mo4 O21 . . 63.6(13)
O7 Mo4 O21 . . 65.1(9)
O19 Mo4 O21 . . 46.0(14)
O8 Mo5 O13 . . 103.2(10)
O8 Mo5 O17 . . 96.6(13)
O13 Mo5 O17 . . 160.1(12)
O8 Mo5 O16 . . 98.5(10)
O13 Mo5 O16 . . 88.8(9)
O17 Mo5 O16 . . 89.8(10)
O8 Mo5 O18 . 2_686 99.5(12)
O13 Mo5 O18 . 2_686 86.6(10)
O17 Mo5 O18 . 2_686 88.7(10)
O16 Mo5 O18 . 2_686 162.0(12)
O8 Mo5 O19 . . 154.2(13)
O13 Mo5 O19 . . 63.0(13)
O17 Mo5 O19 . . 99.2(16)
O16 Mo5 O19 . . 61.4(10)
O18 Mo5 O19 2_686 . 101.2(13)
O8 Mo5 O20 . 2_686 155.2(12)
O13 Mo5 O20 . 2_686 96.5(13)
O17 Mo5 O20 . 2_686 64.0(14)
O16 Mo5 O20 . 2_686 96.7(10)
O18 Mo5 O20 2_686 2_686 66.6(11)
O19 Mo5 O20 . 2_686 50.1(14)
O3 Mo6 O14 . . 100.5(11)
O3 Mo6 O15 . 2_686 99.4(11)
O14 Mo6 O15 . 2_686 160.0(10)
O3 Mo6 O7 . . 99.2(10)
O14 Mo6 O7 . . 84.2(9)
O15 Mo6 O7 2_686 . 90.2(9)
O3 Mo6 O18 . . 99.5(12)
O14 Mo6 O18 . . 89.4(10)
O15 Mo6 O18 2_686 . 89.8(10)
O7 Mo6 O18 . . 161.0(12)
O3 Mo6 O20 . . 157.6(13)
O14 Mo6 O20 . . 98.4(13)
O15 Mo6 O20 2_686 . 62.9(13)
O7 Mo6 O20 . . 94.6(10)
O18 Mo6 O20 . . 68.6(11)
O3 Mo6 O21 . . 155.8(11)
O14 Mo6 O21 . . 62.2(12)
O15 Mo6 O21 2_686 . 98.1(14)
O7 Mo6 O21 . . 64.2(9)
O18 Mo6 O21 . . 97.1(11)
O20 Mo6 O21 . . 46.4(12)
O22 P O22 2_686 . 180.00(2)
O22 P O21 2_686 . 115.4(19)
O22 P O21 . . 64.6(19)
O22 P O21 2_686 2_686 64.6(19)
O22 P O21 . 2_686 115.4(19)
O21 P O21 . 2_686 180.000(13)
O22 P O20 2_686 2_686 109.8(19)
O22 P O20 . 2_686 70.2(19)
O21 P O20 . 2_686 107.0(15)
O21 P O20 2_686 2_686 73.0(15)
O22 P O20 2_686 . 70.2(19)
O22 P O20 . . 109.8(19)
O21 P O20 . . 73.0(15)
O21 P O20 2_686 . 107.0(15)
O20 P O20 2_686 . 180.000(6)
O22 P O19 2_686 . 71.4(18)
O22 P O19 . . 108.6(18)
O21 P O19 . . 68.2(17)
O21 P O19 2_686 . 111.8(17)
O20 P O19 2_686 . 76.4(16)
O20 P O19 . . 103.6(16)
O22 P O19 2_686 2_686 108.6(18)
O22 P O19 . 2_686 71.4(18)
O21 P O19 . 2_686 111.8(17)
O21 P O19 2_686 2_686 68.2(17)
O20 P O19 2_686 2_686 103.6(16)
O20 P O19 . 2_686 76.4(16)
O19 P O19 . 2_686 180.000(15)
C7 S C8 . . 93.3(18)
Mo4 O4 Mo1 . . 138.3(11)
Mo6 O7 Mo4 . . 138.6(13)
Mo4 O9 Mo2 . . 135.1(12)
Mo1 O10 Mo3 . 2_686 141.4(14)
Mo2 O11 Mo3 . . 137.9(14)
Mo1 O12 Mo2 . 2_686 136.2(15)
Mo5 O13 Mo1 . . 139.0(11)
Mo6 O14 Mo2 . . 138.4(11)
Mo6 O15 Mo3 2_686 . 136.4(12)
Mo4 O16 Mo5 . . 136.5(15)
Mo5 O17 Mo3 . . 134.8(17)
Mo6 O18 Mo5 . 2_686 131.6(17)
P O19 Mo4 . . 124.(2)
P O19 Mo1 . . 119.7(17)
Mo4 O19 Mo1 . . 98.1(17)
P O19 Mo5 . . 117.(2)
Mo4 O19 Mo5 . . 97.3(12)
Mo1 O19 Mo5 . . 94.8(15)
P O20 Mo3 . 2_686 126.1(16)
P O20 Mo6 . . 122.(2)
Mo3 O20 Mo6 2_686 . 96.5(14)
P O20 Mo5 . 2_686 116.5(19)
Mo3 O20 Mo5 2_686 2_686 95.4(13)
Mo6 O20 Mo5 . 2_686 93.1(8)
P O21 O22 . . 56.7(14)
P O21 Mo2 . . 125.7(18)
O22 O21 Mo2 . . 69.(2)
P O21 Mo4 . . 122.(2)
O22 O21 Mo4 . . 135.(2)
Mo2 O21 Mo4 . . 96.0(11)
P O21 Mo6 . . 118.7(16)
O22 O21 Mo6 . . 130.(2)
Mo2 O21 Mo6 . . 94.7(15)
Mo4 O21 Mo6 . . 92.1(8)
P O22 O21 . . 59.(2)
P O22 Mo2 . . 127.(2)
O21 O22 Mo2 . . 68.(2)
P O22 Mo1 . 2_686 122.3(19)
O21 O22 Mo1 . 2_686 136.(2)
Mo2 O22 Mo1 . 2_686 95.0(12)
P O22 Mo3 . . 118.8(18)
O21 O22 Mo3 . . 129.(2)
Mo2 O22 Mo3 . . 93.9(13)
Mo1 O22 Mo3 2_686 . 91.2(12)
C2 N1 C1 . . 119.(2)
C4 N3 C2 . . 117.(2)
C7 N4 C9 . . 111.(2)
C7 N4 C6 . . 125.(2)
C9 N4 C6 . . 123.6(19)
C15 N5 C14 . . 127.(4)
C15 N5 C13 . . 113.(3)
C14 N5 C13 . . 120.(4)
C16 N6 C17 . . 118.(4)
C16 N6 C18 . . 122.(4)
C17 N6 C18 . . 120.(4)
C21 N7 C20 . . 145.(6)
C21 N7 C19 . . 100.(5)
C20 N7 C19 . . 115.(5)
N2 C1 N1 . . 116.(2)
N2 C1 C5 . . 124.(2)
N1 C1 C5 . . 120.(2)
N1 C2 N3 . . 124.(2)
N1 C2 C3 . . 119.(3)
N3 C2 C3 . . 117.(2)
C5 C4 N3 . . 123.(2)
C4 C5 C1 . . 117.(2)
C4 C5 C6 . . 120.(2)
C1 C5 C6 . . 123.(2)
N4 C6 C5 . . 115.(2)
N4 C7 S . . 114.(3)
C9 C8 C11 . . 131.(3)
C9 C8 S . . 112.(2)
C11 C8 S . . 116.(3)
C8 C9 N4 . . 110.(2)
C8 C9 C10 . . 129.(3)
N4 C9 C10 . . 121.(3)
C12 C11 C8 . . 117.(4)
C11 C12 O23 . . 102.(4)
O24 C15 N5 . . 129.(4)
O25 C18 N6 . . 125.(3)
N7 C21 O26 . . 84.(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo1 O2 . 1.61(2)
Mo1 O12 . 1.86(2)
Mo1 O10 . 1.86(2)
Mo1 O13 . 1.93(2)
Mo1 O4 . 1.95(2)
Mo1 O19 . 2.39(5)
Mo1 O22 2_686 2.46(4)
Mo2 O1 . 1.62(2)
Mo2 O11 . 1.87(2)
Mo2 O14 . 1.95(2)
Mo2 O12 2_686 1.96(2)
Mo2 O9 . 1.96(2)
Mo2 O21 . 2.33(5)
Mo2 O22 . 2.34(4)
Mo3 O5 . 1.67(2)
Mo3 O10 2_686 1.90(2)
Mo3 O11 . 1.93(2)
Mo3 O15 . 1.94(2)
Mo3 O17 . 1.99(2)
Mo3 O20 2_686 2.32(5)
Mo3 O22 . 2.51(4)
Mo4 O6 . 1.65(2)
Mo4 O4 . 1.84(2)
Mo4 O16 . 1.87(2)
Mo4 O9 . 1.87(2)
Mo4 O7 . 1.91(2)
Mo4 O19 . 2.31(3)
Mo4 O21 . 2.44(3)
Mo5 O8 . 1.66(2)
Mo5 O13 . 1.85(2)
Mo5 O17 . 1.85(2)
Mo5 O16 . 1.95(2)
Mo5 O18 2_686 1.96(3)
Mo5 O19 . 2.41(3)
Mo5 O20 2_686 2.48(3)
Mo6 O3 . 1.66(2)
Mo6 O14 . 1.85(2)
Mo6 O15 2_686 1.86(2)
Mo6 O7 . 1.89(2)
Mo6 O18 . 1.93(2)
Mo6 O20 . 2.41(3)
Mo6 O21 . 2.49(3)
P O22 2_686 1.57(4)
P O22 . 1.57(4)
P O21 . 1.61(3)
P O21 2_686 1.61(3)
P O20 2_686 1.64(4)
P O20 . 1.64(4)
P O19 . 1.71(4)
P O19 2_686 1.71(4)
S C7 . 1.60(3)
S C8 . 1.65(3)
O10 Mo3 2_686 1.90(2)
O12 Mo2 2_686 1.96(2)
O15 Mo6 2_686 1.86(2)
O18 Mo5 2_686 1.96(3)
O20 Mo3 2_686 2.32(5)
O20 Mo5 2_686 2.48(3)
O21 O22 . 1.70(4)
O22 Mo1 2_686 2.46(4)
O23 C12 . 1.64(7)
O24 C15 . 1.22(4)
O25 C18 . 1.19(3)
O26 C21 . 1.62(7)
N1 C2 . 1.29(3)
N1 C1 . 1.35(3)
N2 C1 . 1.35(3)
N3 C4 . 1.35(3)
N3 C2 . 1.37(3)
N4 C7 . 1.35(3)
N4 C9 . 1.41(3)
N4 C6 . 1.47(3)
N5 C15 . 1.29(4)
N5 C14 . 1.36(4)
N5 C13 . 1.48(4)
N6 C16 . 1.36(5)
N6 C17 . 1.36(4)
N6 C18 . 1.31(4)
N7 C21 . 1.26(6)
N7 C20 . 1.43(5)
N7 C19 . 1.50(4)
C1 C5 . 1.45(3)
C2 C3 . 1.54(4)
C4 C5 . 1.30(3)
C5 C6 . 1.48(3)
C8 C9 . 1.37(4)
C8 C11 . 1.53(4)
C9 C10 . 1.45(3)
C11 C12 . 1.35(5)
