# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_LXT0704_5_0m
_database_code_depnum_ccdc_archive 'CCDC 1957549'
loop_
_audit_author_name
_audit_author_address
'Bao Li'
;Jilin University
China
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H9 Mo9 O34 V, 9(H2 O), 6(N H4)'
_chemical_formula_sum            'C5 H51 Mo9 N6 O43 V'
_chemical_formula_weight         1797.92

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'
V V 0.3005 0.5294 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.858(5)
_cell_length_b                   15.952(4)
_cell_length_c                   20.649(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4565(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.48


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_F_000             3472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.699
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28379
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.772
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5411
_reflns_number_gt                5378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+5.7710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5411
_refine_ls_number_parameters     313
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5000 0.3955(4) 0.6257(3) 0.0213(12) Uani 1 2 d S T P . .
H1A H 0.4435 0.3903 0.6531 0.026 Uiso 0.5 1 calc R U P . .
H1B H 0.5565 0.3903 0.6531 0.026 Uiso 0.5 1 calc R U P . .
C2 C 0.5907(3) 0.3271(3) 0.5347(2) 0.0231(9) Uani 1 1 d . . . . .
H2A H 0.6469 0.3222 0.5625 0.028 Uiso 1 1 calc R U . . .
H2B H 0.5907 0.2796 0.5054 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5000 0.3238(4) 0.5764(3) 0.0206(12) Uani 1 2 d S T P . .
C4 C 0.5000 0.2417(4) 0.6130(4) 0.0345(17) Uani 1 2 d S T P . .
H4A H 0.4563 0.2453 0.6490 0.052 Uiso 0.5 1 calc R U P . .
H4B H 0.5639 0.2302 0.6287 0.052 Uiso 0.5 1 calc R U P . .
H4C H 0.4799 0.1973 0.5846 0.052 Uiso 0.5 1 calc R U P . .
Mo1 Mo 0.62102(3) 0.75614(2) 0.56112(2) 0.02067(10) Uani 1 1 d . . . . .
Mo2 Mo 0.75820(3) 0.65159(2) 0.42426(2) 0.02189(9) Uani 1 1 d . . . . .
Mo3 Mo 0.63669(3) 0.56352(3) 0.30120(2) 0.02341(10) Uani 1 1 d . . . . .
Mo4 Mo 0.62823(2) 0.51796(2) 0.54827(2) 0.01641(9) Uani 1 1 d . . . . .
Mo5 Mo 0.5000 0.42198(3) 0.41774(3) 0.01795(11) Uani 1 2 d S T P . .
N1 N 1.0000 0.8849(5) 0.2078(3) 0.0367(15) Uani 1 2 d S T P . .
H1C H 1.0301 0.8772 0.1702 0.044 Uiso 0.5 1 d R U P . .
H1D H 0.9794 0.9376 0.2104 0.044 Uiso 0.5 1 d R U P . .
H1E H 1.0415 0.8743 0.2409 0.044 Uiso 0.5 1 d R U P . .
H1F H 0.9487 0.8494 0.2105 0.044 Uiso 0.5 1 d R U P . .
N2 N 0.5000 0.1628(6) 0.3367(5) 0.067(3) Uani 1 2 d S T P . .
H2C H 0.5524 0.1342 0.3481 0.081 Uiso 0.5 1 d R U P . .
H2D H 0.4476 0.1342 0.3481 0.081 Uiso 0.5 1 d R U P . .
H2E H 0.5000 0.2134 0.3569 0.081 Uiso 1 2 d R U P . .
H2F H 0.5000 0.1706 0.2930 0.081 Uiso 1 2 d R U P . .
N3 N 0.7144(4) 0.8991(3) 0.4102(3) 0.0445(13) Uani 1 1 d . . . . .
H3A H 0.6774 0.8832 0.3772 0.053 Uiso 1 1 d R U . . .
H3B H 0.7242 0.9542 0.4082 0.053 Uiso 1 1 d R U . . .
H3C H 0.7707 0.8725 0.4082 0.053 Uiso 1 1 d R U . . .
H3D H 0.6845 0.8863 0.4482 0.053 Uiso 1 1 d R U . . .
O24 O 0.5996(3) 0.0336(3) 0.5693(3) 0.0526(11) Uani 1 1 d . . . . .
H24A H 0.6079 0.0621 0.5351 0.079 Uiso 1 1 d R U . . .
H24B H 0.6019 -0.0178 0.5588 0.079 Uiso 1 1 d R U . . .
O1 O 0.5000 0.7576(3) 0.6073(2) 0.0220(9) Uani 1 2 d S T P . .
O2 O 0.6998(3) 0.7618(2) 0.62501(18) 0.0323(8) Uani 1 1 d . . . . .
O3 O 0.6164(3) 0.8575(2) 0.5326(2) 0.0334(9) Uani 1 1 d . . . . .
O4 O 0.7009(2) 0.7122(2) 0.49424(16) 0.0245(7) Uani 1 1 d . . . . .
O5 O 0.5000 0.7207(3) 0.4895(2) 0.0207(9) Uani 1 2 d S T P . .
O6 O 0.6087(2) 0.6193(2) 0.58102(15) 0.0224(6) Uani 1 1 d . . . . .
O7 O 0.8723(2) 0.6301(3) 0.4525(2) 0.0345(8) Uani 1 1 d . . . . .
O8 O 0.7761(3) 0.7361(2) 0.37461(18) 0.0344(8) Uani 1 1 d . . . . .
O9 O 0.7507(2) 0.5677(2) 0.35668(16) 0.0250(7) Uani 1 1 d . . . . .
O10 O 0.7054(2) 0.5467(2) 0.48343(15) 0.0231(6) Uani 1 1 d . . . . .
O11 O 0.6591(3) 0.6542(2) 0.25961(19) 0.0360(8) Uani 1 1 d . . . . .
O12 O 0.6737(3) 0.4867(2) 0.24972(18) 0.0353(8) Uani 1 1 d . . . . .
O13 O 0.5000 0.5588(3) 0.2899(2) 0.0279(10) Uani 1 2 d S T P . .
O14 O 0.7018(2) 0.4684(2) 0.60222(16) 0.0253(7) Uani 1 1 d . . . . .
O15 O 0.5000 0.5435(3) 0.47947(19) 0.0160(8) Uani 1 2 d S T P . .
O16 O 0.5000 0.4776(2) 0.5962(2) 0.0177(8) Uani 1 2 d S T P . .
O17 O 0.5982(2) 0.40412(18) 0.49713(15) 0.0182(6) Uani 1 1 d . . . . .
O18 O 0.4003(2) 0.64503(19) 0.38939(15) 0.0214(6) Uani 1 1 d . . . . .
O19 O 0.4029(2) 0.4659(2) 0.37360(15) 0.0239(6) Uani 1 1 d . . . . .
O20 O 0.5000 0.3182(3) 0.3988(2) 0.0295(10) Uani 1 2 d S T P . .
O21 O 0.8632(5) 0.7650(5) 0.2569(3) 0.083(2) Uani 1 1 d . . . . .
H21A H 0.8091 0.7465 0.2438 0.125 Uiso 1 1 d R U . . .
H21B H 0.8709 0.8107 0.2364 0.125 Uiso 1 1 d R U . . .
O22 O 0.5000 0.9368(16) 0.4221(11) 0.235(12) Uani 1 2 d S T P . .
H22A H 0.4499 0.9070 0.4165 0.352 Uiso 0.5 1 d R U P . .
H22B H 0.5227 0.9204 0.4582 0.352 Uiso 0.5 1 d R U P . .
O23 O 0.8974(4) 0.6761(3) 0.7906(3) 0.0675(15) Uani 1 1 d . . . . .
H23A H 0.8584 0.7041 0.7995 0.101 Uiso 1 1 d R U . . .
H23B H 0.9122 0.7166 0.7904 0.101 Uiso 1 1 d R U . . .
N4 N 0.8011(4) 0.6173(3) 0.6771(3) 0.0392(11) Uani 1 1 d . . . . .
H4D H 0.8231 0.5859 0.6447 0.047 Uiso 1 1 d R U . . .
H4E H 0.8504 0.6345 0.7013 0.047 Uiso 1 1 d R U . . .
H4F H 0.7608 0.5872 0.7013 0.047 Uiso 1 1 d R U . . .
H4G H 0.7694 0.6626 0.6608 0.047 Uiso 1 1 d R U . . .
O25 O 0.6301(10) 0.9197(7) 0.6971(6) 0.179(6) Uani 1 1 d . . . . .
H25A H 0.6917 0.8980 0.7159 0.268 Uiso 1 1 d R U . . .
H25B H 0.6297 0.8840 0.6665 0.268 Uiso 1 1 d R U . . .
V1 V 0.5000 0.64084(6) 0.43606(5) 0.0161(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O16 1.444(7) . ?
C1 C3 1.530(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O17 1.457(5) . ?
C2 C3 1.524(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.512(8) . ?
C3 C2 1.524(6) 3_655 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
Mo1 O2 1.714(4) . ?
Mo1 O3 1.723(4) . ?
Mo1 O4 1.904(3) . ?
Mo1 O1 1.930(2) . ?
Mo1 O6 2.228(3) . ?
Mo1 O5 2.306(3) . ?
Mo2 O8 1.712(4) . ?
Mo2 O7 1.720(4) . ?
Mo2 O4 1.911(3) . ?
Mo2 O9 1.936(3) . ?
Mo2 O10 2.197(3) . ?
Mo2 O18 2.313(3) 3_655 ?
Mo3 O12 1.701(4) . ?
Mo3 O11 1.710(4) . ?
Mo3 O13 1.9099(9) . ?
Mo3 O9 1.953(4) . ?
Mo3 O19 2.228(3) 3_655 ?
Mo3 O18 2.296(3) 3_655 ?
Mo4 O14 1.705(3) . ?
Mo4 O6 1.773(3) . ?
Mo4 O10 1.774(3) . ?
Mo4 O16 2.134(2) . ?
Mo4 O17 2.142(3) . ?
Mo4 O15 2.311(3) . ?
Mo5 O20 1.701(5) . ?
Mo5 O19 1.770(3) . ?
Mo5 O19 1.770(3) 3_655 ?
Mo5 O17 2.149(3) 3_655 ?
Mo5 O17 2.149(3) . ?
Mo5 O15 2.319(4) . ?
N1 H1C 0.8899 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.9101 . ?
N1 H1F 0.9101 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.9098 . ?
N2 H2F 0.9102 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8902 . ?
N3 H3C 0.8899 . ?
N3 H3D 0.9100 . ?
O24 H24A 0.8488 . ?
O24 H24B 0.8486 . ?
O1 Mo1 1.930(2) 3_655 ?
O5 V1 1.686(4) . ?
O5 Mo1 2.306(3) 3_655 ?
O13 Mo3 1.9099(9) 3_655 ?
O15 V1 1.793(4) . ?
O15 Mo4 2.311(3) 3_655 ?
O16 Mo4 2.134(2) 3_655 ?
O18 V1 1.686(3) . ?
O18 Mo3 2.295(3) 3_655 ?
O18 Mo2 2.313(3) 3_655 ?
O19 Mo3 2.228(3) 3_655 ?
O21 H21A 0.8499 . ?
O21 H21B 0.8499 . ?
O22 H22A 0.8501 . ?
O22 H22B 0.8502 . ?
O23 H23A 0.7243 . ?
O23 H23B 0.6773 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
N4 H4F 0.8901 . ?
N4 H4G 0.9100 . ?
O25 H25A 1.0002 . ?
O25 H25B 0.8502 . ?
V1 O18 1.686(3) 3_655 ?

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
O16 C1 C3 113.5(5) . . ?
O16 C1 H1A 108.9 . . ?
C3 C1 H1A 108.9 . . ?
O16 C1 H1B 108.9 . . ?
C3 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O17 C2 C3 112.9(4) . . ?
O17 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
O17 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 C2 108.2(3) . 3_655 ?
C2 C3 C2 111.1(5) . 3_655 ?
C4 C3 C1 108.4(5) . . ?
C2 C3 C1 110.4(3) . . ?
C2 C3 C1 110.4(3) 3_655 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 Mo1 O3 103.75(19) . . ?
O2 Mo1 O4 101.98(16) . . ?
O3 Mo1 O4 96.86(17) . . ?
O2 Mo1 O1 99.90(17) . . ?
O3 Mo1 O1 97.19(19) . . ?
O4 Mo1 O1 150.30(15) . . ?
O2 Mo1 O6 87.64(15) . . ?
O3 Mo1 O6 168.57(16) . . ?
O4 Mo1 O6 79.48(13) . . ?
O1 Mo1 O6 81.62(16) . . ?
O2 Mo1 O5 165.74(17) . . ?
O3 Mo1 O5 89.04(18) . . ?
O4 Mo1 O5 82.38(13) . . ?
O1 Mo1 O5 71.83(14) . . ?
O6 Mo1 O5 79.76(14) . . ?
O8 Mo2 O7 103.14(19) . . ?
O8 Mo2 O4 96.60(17) . . ?
O7 Mo2 O4 103.09(17) . . ?
O8 Mo2 O9 96.91(17) . . ?
O7 Mo2 O9 98.95(18) . . ?
O4 Mo2 O9 150.71(14) . . ?
O8 Mo2 O10 168.85(16) . . ?
O7 Mo2 O10 87.99(16) . . ?
O4 Mo2 O10 80.00(13) . . ?
O9 Mo2 O10 81.76(13) . . ?
O8 Mo2 O18 89.24(16) . 3_655 ?
O7 Mo2 O18 165.73(16) . 3_655 ?
O4 Mo2 O18 82.17(13) . 3_655 ?
O9 Mo2 O18 72.16(13) . 3_655 ?
O10 Mo2 O18 79.79(12) . 3_655 ?
O12 Mo3 O11 103.90(19) . . ?
O12 Mo3 O13 101.2(2) . . ?
O11 Mo3 O13 98.8(2) . . ?
O12 Mo3 O9 98.47(17) . . ?
O11 Mo3 O9 96.79(17) . . ?
O13 Mo3 O9 151.07(17) . . ?
O12 Mo3 O19 89.42(16) . 3_655 ?
O11 Mo3 O19 166.66(16) . 3_655 ?
O13 Mo3 O19 79.05(17) . 3_655 ?
O9 Mo3 O19 80.19(13) . 3_655 ?
O12 Mo3 O18 166.15(16) . 3_655 ?
O11 Mo3 O18 87.71(16) . 3_655 ?
O13 Mo3 O18 84.12(16) . 3_655 ?
O9 Mo3 O18 72.29(13) . 3_655 ?
O19 Mo3 O18 78.98(11) 3_655 3_655 ?
O14 Mo4 O6 105.38(16) . . ?
O14 Mo4 O10 104.61(15) . . ?
O6 Mo4 O10 98.31(15) . . ?
O14 Mo4 O16 93.14(15) . . ?
O6 Mo4 O16 88.31(15) . . ?
O10 Mo4 O16 158.51(14) . . ?
O14 Mo4 O17 92.59(14) . . ?
O6 Mo4 O17 158.65(13) . . ?
O10 Mo4 O17 87.95(13) . . ?
O16 Mo4 O17 79.11(14) . . ?
O14 Mo4 O15 160.59(15) . . ?
O6 Mo4 O15 87.50(15) . . ?
O10 Mo4 O15 87.39(13) . . ?
O16 Mo4 O15 72.43(13) . . ?
O17 Mo4 O15 72.34(14) . . ?
O20 Mo5 O19 105.45(15) . . ?
O20 Mo5 O19 105.45(15) . 3_655 ?
O19 Mo5 O19 99.0(2) . 3_655 ?
O20 Mo5 O17 92.66(16) . 3_655 ?
O19 Mo5 O17 87.93(14) . 3_655 ?
O19 Mo5 O17 157.91(13) 3_655 3_655 ?
O20 Mo5 O17 92.66(16) . . ?
O19 Mo5 O17 157.91(13) . . ?
O19 Mo5 O17 87.93(14) 3_655 . ?
O17 Mo5 O17 78.53(17) 3_655 . ?
O20 Mo5 O15 160.0(2) . . ?
O19 Mo5 O15 87.28(12) . . ?
O19 Mo5 O15 87.29(12) 3_655 . ?
O17 Mo5 O15 72.04(11) 3_655 . ?
O17 Mo5 O15 72.04(11) . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H1C N1 H1F 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H2C N2 H2F 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
H3A N3 H3D 109.5 . . ?
H3B N3 H3D 109.4 . . ?
H3C N3 H3D 109.4 . . ?
H24A O24 H24B 107.4 . . ?
Mo1 O1 Mo1 120.7(2) . 3_655 ?
Mo1 O4 Mo2 167.52(19) . . ?
V1 O5 Mo1 127.23(13) . 3_655 ?
V1 O5 Mo1 127.23(13) . . ?
Mo1 O5 Mo1 93.31(16) 3_655 . ?
Mo4 O6 Mo1 144.22(17) . . ?
Mo2 O9 Mo3 119.33(17) . . ?
Mo4 O10 Mo2 144.79(18) . . ?
Mo3 O13 Mo3 165.3(3) 3_655 . ?
V1 O15 Mo4 117.37(13) . 3_655 ?
V1 O15 Mo4 117.37(13) . . ?
Mo4 O15 Mo4 100.51(15) 3_655 . ?
V1 O15 Mo5 116.68(19) . . ?
Mo4 O15 Mo5 100.99(13) 3_655 . ?
Mo4 O15 Mo5 100.99(13) . . ?
C1 O16 Mo4 117.97(15) . 3_655 ?
C1 O16 Mo4 117.96(15) . . ?
Mo4 O16 Mo4 112.78(19) 3_655 . ?
C2 O17 Mo4 117.8(3) . . ?
C2 O17 Mo5 118.2(3) . . ?
Mo4 O17 Mo5 112.76(13) . . ?
V1 O18 Mo3 127.87(17) . 3_655 ?
V1 O18 Mo2 127.01(17) . 3_655 ?
Mo3 O18 Mo2 93.48(12) 3_655 3_655 ?
Mo5 O19 Mo3 144.04(19) . 3_655 ?
H21A O21 H21B 104.5 . . ?
H22A O22 H22B 104.5 . . ?
H23A O23 H23B 69.0 . . ?
H4D N4 H4E 109.5 . . ?
H4D N4 H4F 109.5 . . ?
H4E N4 H4F 109.5 . . ?
H4D N4 H4G 109.5 . . ?
H4E N4 H4G 109.5 . . ?
H4F N4 H4G 109.5 . . ?
H25A O25 H25B 93.5 . . ?
O5 V1 O18 110.13(13) . 3_655 ?
O5 V1 O18 110.13(13) . . ?
O18 V1 O18 110.1(2) 3_655 . ?
O5 V1 O15 109.1(2) . . ?
O18 V1 O15 108.66(13) 3_655 . ?
O18 V1 O15 108.66(13) . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.094

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_LXT0711_10_0m
_database_code_depnum_ccdc_archive 'CCDC 1957551'
loop_
_audit_author_name
_audit_author_address
'Bao Li'
;Jilin University
China
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H9 Mo9 O35 V, 9(H2 O), 6(N H4)'
_chemical_formula_sum            'C5 H51 Mo9 N6 O44 V'
_chemical_formula_weight         1813.92

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'
V V 0.3005 0.5294 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.8761(9)
_cell_length_b                   16.0198(10)
_cell_length_c                   20.6578(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4592.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.624
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.686
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23232
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.727
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5282
_reflns_number_gt                5075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+10.1667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5282
_refine_ls_number_parameters     324
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.5000 0.6143(6) 0.8087(5) 0.045(2) Uani 1 2 d S T P . .
H3A H 0.5000 0.5656 0.7879 0.053 Uiso 1 2 d R U P . .
H3B H 0.5524 0.6179 0.8334 0.053 Uiso 0.5 1 d R U P . .
H3C H 0.4476 0.6179 0.8334 0.053 Uiso 0.5 1 d R U P . .
H3D H 0.5000 0.6567 0.7794 0.053 Uiso 1 2 d R U P . .
C1 C 0.5903(5) 0.3323(4) 0.6346(3) 0.0283(13) Uani 1 1 d . . . . .
H1A H 0.6466 0.3271 0.6622 0.034 Uiso 1 1 calc R U . . .
H1B H 0.5898 0.2849 0.6054 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5000 0.4012(6) 0.7259(5) 0.0275(18) Uani 1 2 d S T P A .
H2A H 0.4435 0.3962 0.7533 0.033 Uiso 0.5 1 calc R U P . .
H2B H 0.5565 0.3962 0.7533 0.033 Uiso 0.5 1 calc R U P . .
C3 C 0.5000 0.3298(5) 0.6765(4) 0.0264(17) Uani 1 2 d S T P . .
C4 C 0.496(4) 0.2466(9) 0.7133(7) 0.048(5) Uani 0.5 1 d . . P A -1
H4A H 0.4975 0.2024 0.6812 0.058 Uiso 0.5 1 calc R U P A -1
H4B H 0.5556 0.2421 0.7378 0.058 Uiso 0.5 1 calc R U P A -1
O21 O 0.4264(12) 0.2299(9) 0.7526(8) 0.069(4) Uani 0.5 1 d . . P A -1
H21 H 0.4324 0.2578 0.7856 0.104 Uiso 0.5 1 calc R U P A -1
Mo1 Mo 0.62109(4) 0.75957(3) 0.66155(3) 0.02666(13) Uani 1 1 d . . . . .
Mo2 Mo 0.75821(4) 0.65639(3) 0.52416(3) 0.02894(13) Uani 1 1 d . . . . .
Mo3 Mo 0.63666(4) 0.56810(4) 0.40100(3) 0.02987(14) Uani 1 1 d . . . . .
Mo4 Mo 0.5000 0.42671(4) 0.51749(4) 0.02212(16) Uani 1 2 d S T P . .
Mo5 Mo 0.62843(3) 0.52251(3) 0.64772(2) 0.02155(12) Uani 1 1 d . . . . .
N1 N 0.7147(6) 0.9041(4) 0.5112(4) 0.0509(18) Uani 1 1 d . . . . .
H1C H 0.7284 0.9009 0.4692 0.061 Uiso 1 1 d R U . . .
H1D H 0.7526 0.9421 0.5297 0.061 Uiso 1 1 d R U . . .
H1E H 0.7246 0.8547 0.5297 0.061 Uiso 1 1 d R U . . .
H1F H 0.6520 0.9192 0.5163 0.061 Uiso 1 1 d R U . . .
N2 N 0.5000 0.1668(8) 0.4356(8) 0.072(4) Uani 1 2 d S T P . .
H2C H 0.5000 0.1747 0.3929 0.087 Uiso 1 2 d R U P . .
H2D H 0.5524 0.1382 0.4469 0.087 Uiso 0.5 1 d R U P . .
H2E H 0.4476 0.1382 0.4469 0.087 Uiso 0.5 1 d R U P . .
H2F H 0.5000 0.2171 0.4560 0.087 Uiso 1 2 d R U P . .
O26 O 0.6031(7) 0.8278(5) 0.3977(5) 0.081(2) Uani 1 1 d . . . . .
H26A H 0.6042 0.7767 0.3867 0.122 Uiso 1 1 d R U . . .
H26B H 0.6056 0.8333 0.4387 0.122 Uiso 1 1 d R U . . .
O1 O 0.5000 0.7601(4) 0.7079(3) 0.0277(13) Uani 1 2 d S T P . .
O2 O 0.6996(4) 0.7659(3) 0.7258(3) 0.0379(12) Uani 1 1 d . . . . .
O3 O 0.6164(4) 0.8601(3) 0.6328(3) 0.0412(13) Uani 1 1 d . . . . .
O4 O 0.7013(3) 0.7162(3) 0.5943(2) 0.0313(10) Uani 1 1 d . . . . .
O5 O 0.5000 0.7242(4) 0.5901(3) 0.0266(13) Uani 1 2 d S T P . .
O6 O 0.6090(3) 0.6232(3) 0.6810(2) 0.0273(10) Uani 1 1 d . . . . .
O7 O 0.8722(4) 0.6351(4) 0.5517(3) 0.0444(14) Uani 1 1 d . . . . .
O8 O 0.7756(4) 0.7412(3) 0.4748(3) 0.0423(13) Uani 1 1 d . . . . .
O9 O 0.7504(4) 0.5732(3) 0.4564(2) 0.0322(11) Uani 1 1 d . . . . .
O10 O 0.6001(3) 0.6495(3) 0.4891(2) 0.0272(9) Uani 1 1 d . . . . .
O11 O 0.7054(3) 0.5513(3) 0.5829(2) 0.0276(9) Uani 1 1 d . . . . .
O12 O 0.6571(5) 0.6579(3) 0.3587(3) 0.0449(13) Uani 1 1 d . . . . .
O13 O 0.6733(4) 0.4913(4) 0.3498(3) 0.0424(12) Uani 1 1 d . . . . .
O14 O 0.5000 0.5629(4) 0.3903(3) 0.0338(15) Uani 1 2 d S T P . .
O15 O 0.4022(3) 0.4704(3) 0.4732(2) 0.0280(9) Uani 1 1 d . . . . .
O16 O 0.5000 0.3243(4) 0.4980(4) 0.0360(16) Uani 1 2 d S T P . .
O17 O 0.5980(3) 0.4087(3) 0.5971(2) 0.0235(8) Uani 1 1 d . . . . .
O18 O 0.5000 0.5479(4) 0.5794(3) 0.0227(12) Uani 1 2 d S T P . .
O19 O 0.5000 0.4822(3) 0.6958(3) 0.0214(12) Uani 1 2 d S T P . .
O20 O 0.7014(3) 0.4728(3) 0.7019(2) 0.0309(10) Uani 1 1 d . . . . .
O22 O 0.5000 0.9547(16) 0.5289(13) 0.191(11) Uani 1 2 d S T P . .
H22A H 0.5000 0.9314 0.5658 0.286 Uiso 1 2 d R U P . .
H22B H 0.4550 0.9193 0.5067 0.286 Uiso 0.5 1 d R U P . .
O23 O 0.8614(6) 0.7677(7) 0.3551(4) 0.094(3) Uani 1 1 d . . . . .
H23A H 0.8458 0.7898 0.3910 0.140 Uiso 1 1 d R U . . .
H23B H 0.8104 0.7436 0.3422 0.140 Uiso 1 1 d R U . . .
O24 O 0.5977(5) 0.0353(5) 0.6679(5) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.6068 0.0644 0.6340 0.107 Uiso 1 1 d R U . . .
H24B H 0.6033 -0.0159 0.6579 0.107 Uiso 1 1 d R U . . .
O25 O 0.6187(17) 0.9246(12) 0.7965(9) 0.254(12) Uani 1 1 d . . . . .
H25A H 0.5878 0.9369 0.7623 0.381 Uiso 1 1 d R U . . .
H25B H 0.6182 0.8715 0.7976 0.381 Uiso 1 1 d R U . . .
N4 N 0.8013(6) 0.3839(5) 0.2790(4) 0.0564(19) Uani 1 1 d . . . . .
H4C H 0.7927 0.3912 0.2367 0.068 Uiso 1 1 d R U . . .
H4D H 0.8620 0.3960 0.2894 0.068 Uiso 1 1 d R U . . .
H4E H 0.7889 0.3310 0.2893 0.068 Uiso 1 1 d R U . . .
H4F H 0.7608 0.4181 0.3013 0.068 Uiso 1 1 d R U . . .
V1 V 0.5000 0.64519(8) 0.53594(7) 0.0214(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N3 H3A 0.8899 . ?
N3 H3B 0.8899 . ?
N3 H3C 0.8899 . ?
N3 H3D 0.9099 . ?
C1 O17 1.454(7) . ?
C1 C3 1.523(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O19 1.439(10) . ?
C2 C3 1.533(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C1 1.524(8) 3_655 ?
C3 C4 1.536(15) . ?
C4 O21 1.29(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O21 H21 0.8200 . ?
Mo1 O3 1.717(5) . ?
Mo1 O2 1.720(5) . ?
Mo1 O4 1.911(5) . ?
Mo1 O1 1.934(3) . ?
Mo1 O6 2.228(5) . ?
Mo1 O5 2.307(4) . ?
Mo2 O8 1.715(5) . ?
Mo2 O7 1.716(5) . ?
Mo2 O4 1.908(5) . ?
Mo2 O9 1.936(5) . ?
Mo2 O11 2.201(5) . ?
Mo2 O10 2.313(5) . ?
Mo3 O13 1.701(5) . ?
Mo3 O12 1.707(5) . ?
Mo3 O14 1.9109(11) . ?
Mo3 O9 1.951(5) . ?
Mo3 O15 2.228(5) 3_655 ?
Mo3 O10 2.296(5) . ?
Mo4 O16 1.689(7) . ?
Mo4 O15 1.780(5) . ?
Mo4 O15 1.780(5) 3_655 ?
Mo4 O17 2.153(4) . ?
Mo4 O17 2.153(4) 3_655 ?
Mo4 O18 2.325(6) . ?
Mo5 O20 1.706(5) . ?
Mo5 O11 1.773(4) . ?
Mo5 O6 1.774(5) . ?
Mo5 O19 2.140(3) . ?
Mo5 O17 2.144(4) . ?
Mo5 O18 2.310(4) . ?
N1 H1C 0.8899 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8901 . ?
N1 H1F 0.9100 . ?
N2 H2C 0.8898 . ?
N2 H2D 0.8901 . ?
N2 H2E 0.8901 . ?
N2 H2F 0.9100 . ?
O26 H26A 0.8502 . ?
O26 H26B 0.8513 . ?
O1 Mo1 1.934(3) 3_655 ?
O5 V1 1.689(6) . ?
O5 Mo1 2.307(4) 3_655 ?
O10 V1 1.694(5) . ?
O14 Mo3 1.9109(11) 3_655 ?
O15 Mo3 2.228(5) 3_655 ?
O18 V1 1.798(6) . ?
O18 Mo5 2.310(4) 3_655 ?
O19 Mo5 2.140(3) 3_655 ?
O22 H22A 0.8477 . ?
O22 H22B 0.9599 . ?
O23 H23A 0.8499 . ?
O23 H23B 0.8498 . ?
O24 H24A 0.8500 . ?
O24 H24B 0.8494 . ?
O25 H25A 0.8500 . ?
O25 H25B 0.8500 . ?
N4 H4C 0.8901 . ?
N4 H4D 0.8901 . ?
N4 H4E 0.8901 . ?
N4 H4F 0.9099 . ?
V1 O10 1.694(5) 3_655 ?

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
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
H3A N3 H3D 109.5 . . ?
H3B N3 H3D 109.5 . . ?
H3C N3 H3D 109.5 . . ?
O17 C1 C3 112.6(5) . . ?
O17 C1 H1A 109.1 . . ?
C3 C1 H1A 109.1 . . ?
O17 C1 H1B 109.1 . . ?
C3 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O19 C2 C3 112.7(7) . . ?
O19 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
O19 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C1 C3 C1 110.8(8) . 3_655 ?
C1 C3 C2 111.0(5) . . ?
C1 C3 C2 111.0(5) 3_655 . ?
C1 C3 C4 109.4(18) . . ?
C1 C3 C4 106(2) 3_655 . ?
C2 C3 C4 108.6(9) . . ?
O21 C4 C3 121(3) . . ?
O21 C4 H4A 107.1 . . ?
C3 C4 H4A 107.1 . . ?
O21 C4 H4B 107.1 . . ?
C3 C4 H4B 107.1 . . ?
H4A C4 H4B 106.8 . . ?
C4 O21 H21 109.5 . . ?
O3 Mo1 O2 103.6(3) . . ?
O3 Mo1 O4 96.4(2) . . ?
O2 Mo1 O4 102.3(2) . . ?
O3 Mo1 O1 97.7(3) . . ?
O2 Mo1 O1 99.7(2) . . ?
O4 Mo1 O1 150.2(2) . . ?
O3 Mo1 O6 168.3(2) . . ?
O2 Mo1 O6 88.1(2) . . ?
O4 Mo1 O6 79.53(19) . . ?
O1 Mo1 O6 81.3(2) . . ?
O3 Mo1 O5 89.0(3) . . ?
O2 Mo1 O5 165.8(2) . . ?
O4 Mo1 O5 82.52(18) . . ?
O1 Mo1 O5 71.6(2) . . ?
O6 Mo1 O5 79.6(2) . . ?
O8 Mo2 O7 103.0(3) . . ?
O8 Mo2 O4 96.4(2) . . ?
O7 Mo2 O4 103.3(3) . . ?
O8 Mo2 O9 97.1(2) . . ?
O7 Mo2 O9 98.9(3) . . ?
O4 Mo2 O9 150.6(2) . . ?
O8 Mo2 O11 168.6(2) . . ?
O7 Mo2 O11 88.4(2) . . ?
O4 Mo2 O11 80.05(19) . . ?
O9 Mo2 O11 81.59(18) . . ?
O8 Mo2 O10 89.2(2) . . ?
O7 Mo2 O10 165.7(2) . . ?
O4 Mo2 O10 82.47(19) . . ?
O9 Mo2 O10 71.80(19) . . ?
O11 Mo2 O10 79.64(17) . . ?
O13 Mo3 O12 103.9(3) . . ?
O13 Mo3 O14 101.1(3) . . ?
O12 Mo3 O14 98.2(3) . . ?
O13 Mo3 O9 98.8(2) . . ?
O12 Mo3 O9 97.5(3) . . ?
O14 Mo3 O9 150.7(3) . . ?
O13 Mo3 O15 88.9(2) . 3_655 ?
O12 Mo3 O15 167.2(2) . 3_655 ?
O14 Mo3 O15 78.8(2) . 3_655 ?
O9 Mo3 O15 80.39(19) . 3_655 ?
O13 Mo3 O10 166.0(2) . . ?
O12 Mo3 O10 88.0(2) . . ?
O14 Mo3 O10 84.1(2) . . ?
O9 Mo3 O10 71.94(19) . . ?
O15 Mo3 O10 79.34(16) 3_655 . ?
O16 Mo4 O15 105.0(2) . . ?
O16 Mo4 O15 105.0(2) . 3_655 ?
O15 Mo4 O15 99.3(3) . 3_655 ?
O16 Mo4 O17 93.0(2) . . ?
O15 Mo4 O17 157.95(19) . . ?
O15 Mo4 O17 87.9(2) 3_655 . ?
O16 Mo4 O17 93.0(2) . 3_655 ?
O15 Mo4 O17 87.9(2) . 3_655 ?
O15 Mo4 O17 157.94(19) 3_655 3_655 ?
O17 Mo4 O17 78.4(2) . 3_655 ?
O16 Mo4 O18 160.4(3) . . ?
O15 Mo4 O18 87.39(17) . . ?
O15 Mo4 O18 87.40(17) 3_655 . ?
O17 Mo4 O18 72.05(16) . . ?
O17 Mo4 O18 72.05(16) 3_655 . ?
O20 Mo5 O11 105.0(2) . . ?
O20 Mo5 O6 105.1(2) . . ?
O11 Mo5 O6 98.5(2) . . ?
O20 Mo5 O19 92.8(2) . . ?
O11 Mo5 O19 158.5(2) . . ?
O6 Mo5 O19 88.1(2) . . ?
O20 Mo5 O17 92.3(2) . . ?
O11 Mo5 O17 88.35(19) . . ?
O6 Mo5 O17 158.79(19) . . ?
O19 Mo5 O17 78.8(2) . . ?
O20 Mo5 O18 160.2(2) . . ?
O11 Mo5 O18 87.55(19) . . ?
O6 Mo5 O18 87.7(2) . . ?
O19 Mo5 O18 72.19(18) . . ?
O17 Mo5 O18 72.5(2) . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H1C N1 H1F 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H2C N2 H2F 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
H26A O26 H26B 111.6 . . ?
Mo1 O1 Mo1 120.7(3) 3_655 . ?
Mo2 O4 Mo1 167.3(3) . . ?
V1 O5 Mo1 127.43(18) . 3_655 ?
V1 O5 Mo1 127.43(18) . . ?
Mo1 O5 Mo1 93.5(2) 3_655 . ?
Mo5 O6 Mo1 144.1(3) . . ?
Mo2 O9 Mo3 119.9(2) . . ?
V1 O10 Mo3 127.6(2) . . ?
V1 O10 Mo2 127.0(2) . . ?
Mo3 O10 Mo2 93.75(17) . . ?
Mo5 O11 Mo2 144.7(3) . . ?
Mo3 O14 Mo3 165.8(4) . 3_655 ?
Mo4 O15 Mo3 143.6(3) . 3_655 ?
C1 O17 Mo5 118.0(4) . . ?
C1 O17 Mo4 118.3(4) . . ?
Mo5 O17 Mo4 112.54(19) . . ?
V1 O18 Mo5 117.3(2) . . ?
V1 O18 Mo5 117.3(2) . 3_655 ?
Mo5 O18 Mo5 101.0(2) . 3_655 ?
V1 O18 Mo4 116.7(3) . . ?
Mo5 O18 Mo4 100.9(2) . . ?
Mo5 O18 Mo4 100.9(2) 3_655 . ?
C2 O19 Mo5 118.2(2) . 3_655 ?
C2 O19 Mo5 118.2(2) . . ?
Mo5 O19 Mo5 112.8(3) 3_655 . ?
H22A O22 H22B 99.7 . . ?
H23A O23 H23B 104.5 . . ?
H24A O24 H24B 108.4 . . ?
H25A O25 H25B 104.5 . . ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.4 . . ?
H4D N4 H4E 109.5 . . ?
H4C N4 H4F 109.5 . . ?
H4D N4 H4F 109.5 . . ?
H4E N4 H4F 109.5 . . ?
O5 V1 O10 110.34(19) . . ?
O5 V1 O10 110.34(19) . 3_655 ?
O10 V1 O10 110.2(3) . 3_655 ?
O5 V1 O18 108.6(3) . . ?
O10 V1 O18 108.69(18) . . ?
O10 V1 O18 108.69(19) 3_655 . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.122

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0711-2
_database_code_depnum_ccdc_archive 'CCDC 1957550'
loop_
_audit_author_name
_audit_author_address
'Bao Li'
;Jilin University
China
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H11 Mo9 O34 V, 9(H2 O), 6(N H4)'
_chemical_formula_sum            'C6 H53 Mo9 N6 O43 V'
_chemical_formula_weight         1811.94

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'
V V 0.3005 0.5294 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4969(6)
_cell_length_b                   10.5584(5)
_cell_length_c                   21.9105(13)
_cell_angle_alpha                95.231(2)
_cell_angle_beta                 102.317(2)
_cell_angle_gamma                97.400(2)
_cell_volume                     2335.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9127
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.640
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73589
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.876
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10651
_reflns_number_gt                10060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+18.2250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10651
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9292(4) 0.1141(5) 0.3227(2) 0.0224(9) Uani 1 1 d . . . . .
H1A H 1.0041 0.1696 0.3503 0.027 Uiso 1 1 calc R U . . .
H1B H 0.9625 0.0607 0.2931 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8134(5) 0.1079(5) 0.4121(2) 0.0235(9) Uani 1 1 d . . . . .
H2A H 0.7735 0.0508 0.4374 0.028 Uiso 1 1 calc R U . . .
H2B H 0.8890 0.1625 0.4397 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7445(5) -0.0645(4) 0.3203(2) 0.0234(9) Uani 1 1 d . . . . .
H3A H 0.7772 -0.1178 0.2904 0.028 Uiso 1 1 calc R U . . .
H3B H 0.7056 -0.1207 0.3463 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8600(5) 0.0278(4) 0.3620(2) 0.0224(9) Uani 1 1 d . . . . .
C5 C 0.9573(5) -0.0588(5) 0.3933(3) 0.0344(12) Uani 1 1 d . . . . .
H5A H 0.9158 -0.1061 0.4217 0.041 Uiso 1 1 calc R U . . .
H5B H 0.9695 -0.1214 0.3606 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0913(7) 0.0069(7) 0.4295(4) 0.0543(18) Uani 1 1 d . . . . .
H6A H 1.1401 0.0420 0.4010 0.081 Uiso 1 1 calc R U . . .
H6B H 1.1378 -0.0544 0.4512 0.081 Uiso 1 1 calc R U . . .
H6C H 1.0815 0.0750 0.4595 0.081 Uiso 1 1 calc R U . . .
Mo1 Mo 0.30273(4) 0.34981(4) 0.35610(2) 0.02183(9) Uani 1 1 d . . . . .
Mo2 Mo 0.54919(4) 0.59057(4) 0.35737(2) 0.02113(9) Uani 1 1 d . . . . .
Mo3 Mo 0.72703(4) 0.59235(4) 0.22363(2) 0.02261(9) Uani 1 1 d . . . . .
Mo4 Mo 0.63269(4) 0.35591(4) 0.10205(2) 0.02610(9) Uani 1 1 d . . . . .
Mo5 Mo 0.35620(4) 0.08458(4) 0.09935(2) 0.02629(9) Uani 1 1 d . . . . .
Mo6 Mo 0.20085(4) 0.08063(4) 0.21927(2) 0.02323(9) Uani 1 1 d . . . . .
Mo7 Mo 0.78387(4) 0.34886(3) 0.34132(2) 0.01708(8) Uani 1 1 d . . . . .
Mo8 Mo 0.68924(4) 0.10053(4) 0.21139(2) 0.01834(8) Uani 1 1 d . . . . .
Mo9 Mo 0.52445(4) 0.09683(4) 0.33795(2) 0.01767(8) Uani 1 1 d . . . . .
N1 N 0.4168(6) 0.7913(5) 0.2091(3) 0.0471(13) Uani 1 1 d . . . . .
H1C H 0.3589 0.7989 0.1740 0.057 Uiso 1 1 d R U . . .
H1D H 0.3787 0.7384 0.2316 0.057 Uiso 1 1 d R U . . .
H1E H 0.4444 0.8683 0.2316 0.057 Uiso 1 1 d R U . . .
H1F H 0.4870 0.7590 0.1990 0.057 Uiso 1 1 d R U . . .
N2 N 0.0010(5) 0.3720(6) 0.2142(3) 0.0480(13) Uani 1 1 d . . . . .
H2C H 0.0388 0.3836 0.1821 0.058 Uiso 1 1 d R U . . .
H2D H -0.0309 0.2891 0.2123 0.058 Uiso 1 1 d R U . . .
H2E H -0.0644 0.4184 0.2123 0.058 Uiso 1 1 d R U . . .
H2F H 0.0619 0.3973 0.2511 0.058 Uiso 1 1 d R U . . .
N3 N 0.5414(7) 0.8629(6) 0.5014(3) 0.0603(18) Uani 1 1 d . . . . .
H3C H 0.4851 0.9043 0.4774 0.072 Uiso 1 1 d R U . . .
H3D H 0.4995 0.8179 0.5256 0.072 Uiso 1 1 d R U . . .
H3E H 0.6068 0.9197 0.5256 0.072 Uiso 1 1 d R U . . .
H3F H 0.5750 0.8087 0.4764 0.072 Uiso 1 1 d R U . . .
N4 N 0.7281(9) 0.6452(8) 0.0198(4) 0.092(3) Uani 1 1 d . . . . .
H4A H 0.7469 0.6690 -0.0156 0.111 Uiso 1 1 d R U . . .
H4B H 0.7336 0.5620 0.0210 0.111 Uiso 1 1 d R U . . .
H4C H 0.6466 0.6585 0.0210 0.111 Uiso 1 1 d R U . . .
H4D H 0.7864 0.6922 0.0535 0.111 Uiso 1 1 d R U . . .
N5 N 0.8433(7) 0.0629(8) 0.0649(3) 0.076(2) Uani 1 1 d . . . . .
H5C H 0.7840 0.0165 0.0328 0.091 Uiso 1 1 d R U . . .
H5D H 0.8394 0.1462 0.0628 0.091 Uiso 1 1 d R U . . .
H5E H 0.9236 0.0471 0.0628 0.091 Uiso 1 1 d R U . . .
H5F H 0.8256 0.0413 0.1018 0.091 Uiso 1 1 d R U . . .
N6 N 0.0921(9) 0.6347(7) 0.4138(6) 0.122(5) Uani 1 1 d . . . . .
H6D H 0.0374 0.6790 0.3907 0.147 Uiso 1 1 d R U . . .
H6E H 0.0494 0.5904 0.4380 0.147 Uiso 1 1 d R U . . .
H6F H 0.1598 0.6888 0.4380 0.147 Uiso 1 1 d R U . . .
H6G H 0.1224 0.5793 0.3880 0.147 Uiso 1 1 d R U . . .
O1 O 0.1931(4) 0.4518(4) 0.3303(2) 0.0364(9) Uani 1 1 d . . . . .
O2 O 0.2514(4) 0.2947(4) 0.41899(18) 0.0364(9) Uani 1 1 d . . . . .
O3 O 0.2313(3) 0.2119(3) 0.28890(16) 0.0263(7) Uani 1 1 d . . . . .
O4 O 0.4607(3) 0.2260(3) 0.37198(16) 0.0231(7) Uani 1 1 d . . . . .
O5 O 0.4272(3) 0.4187(3) 0.28698(15) 0.0205(6) Uani 1 1 d . . . . .
O6 O 0.4471(3) 0.4815(3) 0.40237(15) 0.0244(7) Uani 1 1 d . . . . .
O7 O 0.4300(4) 0.6825(4) 0.33057(19) 0.0345(8) Uani 1 1 d . . . . .
O8 O 0.6508(4) 0.6868(4) 0.42068(18) 0.0335(8) Uani 1 1 d . . . . .
O9 O 0.6424(3) 0.6098(3) 0.29278(16) 0.0259(7) Uani 1 1 d . . . . .
O10 O 0.6801(3) 0.4395(3) 0.37498(16) 0.0238(7) Uani 1 1 d . . . . .
O11 O 0.6393(4) 0.6887(4) 0.17701(19) 0.0371(9) Uani 1 1 d . . . . .
O12 O 0.8776(4) 0.6840(4) 0.2523(2) 0.0353(9) Uani 1 1 d . . . . .
O13 O 0.7688(3) 0.4840(3) 0.15652(16) 0.0271(7) Uani 1 1 d . . . . .
O14 O 0.8035(3) 0.4406(3) 0.27970(16) 0.0231(7) Uani 1 1 d . . . . .
O15 O 0.5550(3) 0.4213(3) 0.18920(15) 0.0223(6) Uani 1 1 d . . . . .
O16 O 0.5444(4) 0.4624(4) 0.06318(19) 0.0417(10) Uani 1 1 d . . . . .
O17 O 0.7219(4) 0.3054(4) 0.04979(19) 0.0411(10) Uani 1 1 d . . . . .
O18 O 0.7233(3) 0.2315(3) 0.16905(15) 0.0241(7) Uani 1 1 d . . . . .
O19 O 0.4912(4) 0.2175(4) 0.09037(16) 0.0300(8) Uani 1 1 d . . . . .
O20 O 0.2257(4) 0.1473(4) 0.05769(18) 0.0393(9) Uani 1 1 d . . . . .
O21 O 0.3733(4) -0.0404(4) 0.04786(18) 0.0397(9) Uani 1 1 d . . . . .
O22 O 0.5263(3) 0.0406(3) 0.16800(15) 0.0238(7) Uani 1 1 d . . . . .
O23 O 0.3521(3) 0.2247(3) 0.18673(15) 0.0234(7) Uani 1 1 d . . . . .
O24 O 0.2610(3) -0.0096(3) 0.15146(17) 0.0277(7) Uani 1 1 d . . . . .
O25 O 0.0745(4) 0.1383(4) 0.17099(19) 0.0364(9) Uani 1 1 d . . . . .
O26 O 0.1227(4) -0.0489(4) 0.2451(2) 0.0366(9) Uani 1 1 d . . . . .
O27 O 0.3886(3) 0.0379(3) 0.27445(15) 0.0236(7) Uani 1 1 d . . . . .
O28 O 0.9336(3) 0.3781(3) 0.39405(17) 0.0280(7) Uani 1 1 d . . . . .
O29 O 0.8428(3) 0.1928(3) 0.28825(14) 0.0183(6) Uani 1 1 d . . . . .
O30 O 0.7188(3) 0.1876(3) 0.38529(14) 0.0200(6) Uani 1 1 d . . . . .
O31 O 0.7831(4) -0.0098(3) 0.19075(17) 0.0279(7) Uani 1 1 d . . . . .
O32 O 0.6429(3) 0.0002(3) 0.28593(15) 0.0200(6) Uani 1 1 d . . . . .
O33 O 0.5979(3) 0.2362(3) 0.27357(14) 0.0171(6) Uani 1 1 d . . . . .
O34 O 0.5252(4) -0.0159(3) 0.38922(17) 0.0297(8) Uani 1 1 d . . . . .
O35 O 0.9168(11) 0.7957(11) 0.1302(5) 0.155(4) Uani 1 1 d . . . . .
H35A H 0.8435 0.7894 0.1452 0.232 Uiso 1 1 d R U . . .
H35B H 0.9628 0.8614 0.1560 0.232 Uiso 1 1 d R U . . .
O36 O 0.0946(7) 0.3677(11) 0.5164(3) 0.132(4) Uani 1 1 d . . . . .
H36A H 0.0789 0.3294 0.4791 0.199 Uiso 1 1 d R U . . .
H36B H 0.1451 0.3237 0.5383 0.199 Uiso 1 1 d R U . . .
O37 O 0.6214(7) 0.8549(8) 0.0654(3) 0.091(2) Uani 1 1 d . . . . .
H37A H 0.5407 0.8267 0.0486 0.137 Uiso 1 1 d R U . . .
H37B H 0.6278 0.8513 0.1045 0.137 Uiso 1 1 d R U . . .
O38 O 0.3546(9) 0.6284(9) 0.0849(4) 0.122(3) Uani 1 1 d . . . . .
H38A H 0.3321 0.6467 0.0475 0.183 Uiso 1 1 d R U . . .
H38B H 0.4099 0.5788 0.0785 0.183 Uiso 1 1 d R U . . .
O39 O 0.1584(16) 0.3977(12) 0.1087(6) 0.217(7) Uani 1 1 d . . . . .
H39A H 0.1868 0.4716 0.1002 0.326 Uiso 1 1 d R U . . .
H39B H 0.1967 0.3291 0.1063 0.326 Uiso 1 1 d R U . . .
O40 O 0.1629(14) 0.6321(14) 0.2157(8) 0.246(8) Uani 1 1 d . . . . .
H40A H 0.2318 0.6441 0.2454 0.369 Uiso 1 1 d R U . . .
H40B H 0.1594 0.6191 0.1704 0.369 Uiso 1 1 d R U . . .
O41 O 0.2118(13) 0.7952(15) 0.3439(7) 0.260(10) Uani 1 1 d . . . . .
H41A H 0.2796 0.7614 0.3404 0.390 Uiso 1 1 d R U . . .
H41B H 0.2629 0.8418 0.3154 0.390 Uiso 1 1 d R U . . .
O42 O 0.0426(18) 0.8596(17) 0.0427(8) 0.264(8) Uiso 1 1 d . . . . .
H42A H 0.1224 0.8764 0.0634 0.397 Uiso 1 1 d R U . . .
H42B H -0.0044 0.8220 0.0648 0.397 Uiso 1 1 d R U . . .
O43 O 0.6428(6) 0.3685(6) 0.5025(2) 0.0670(15) Uani 1 1 d . . . . .
H43A H 0.6258 0.4009 0.4681 0.101 Uiso 1 1 d R U . . .
H43B H 0.6192 0.4194 0.5287 0.101 Uiso 1 1 d R U . . .
V1 V 0.48009(7) 0.32732(7) 0.23310(3) 0.01672(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O29 1.449(5) . ?
C1 C4 1.530(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O30 1.447(5) . ?
C2 C4 1.526(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O32 1.452(5) . ?
C3 C4 1.521(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.551(6) . ?
C5 C6 1.504(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
Mo1 O2 1.706(4) . ?
Mo1 O1 1.719(4) . ?
Mo1 O3 1.926(3) . ?
Mo1 O6 1.950(3) . ?
Mo1 O4 2.231(3) . ?
Mo1 O5 2.309(3) . ?
Mo2 O8 1.711(4) . ?
Mo2 O7 1.719(4) . ?
Mo2 O9 1.896(3) . ?
Mo2 O6 1.946(3) . ?
Mo2 O10 2.243(3) . ?
Mo2 O5 2.315(3) . ?
Mo3 O12 1.703(4) . ?
Mo3 O11 1.719(4) . ?
Mo3 O9 1.919(3) . ?
Mo3 O13 1.939(3) . ?
Mo3 O14 2.234(3) . ?
Mo3 O15 2.328(3) . ?
Mo4 O17 1.717(4) . ?
Mo4 O16 1.719(4) . ?
Mo4 O19 1.902(4) . ?
Mo4 O13 1.943(4) . ?
Mo4 O18 2.205(3) . ?
Mo4 O15 2.314(3) . ?
Mo5 O21 1.710(4) . ?
Mo5 O20 1.720(4) . ?
Mo5 O19 1.917(4) . ?
Mo5 O24 1.931(4) . ?
Mo5 O22 2.205(3) . ?
Mo5 O23 2.322(3) . ?
Mo6 O26 1.708(4) . ?
Mo6 O25 1.725(4) . ?
Mo6 O3 1.908(3) . ?
Mo6 O24 1.952(3) . ?
Mo6 O27 2.205(3) . ?
Mo6 O23 2.324(3) . ?
Mo7 O28 1.713(3) . ?
Mo7 O14 1.763(3) . ?
Mo7 O10 1.769(3) . ?
Mo7 O30 2.139(3) . ?
Mo7 O29 2.161(3) . ?
Mo7 O33 2.296(3) . ?
Mo8 O31 1.709(3) . ?
Mo8 O22 1.774(3) . ?
Mo8 O18 1.775(3) . ?
Mo8 O29 2.127(3) . ?
Mo8 O32 2.133(3) . ?
Mo8 O33 2.320(3) . ?
Mo9 O34 1.709(3) . ?
Mo9 O4 1.768(3) . ?
Mo9 O27 1.767(3) . ?
Mo9 O30 2.137(3) . ?
Mo9 O32 2.146(3) . ?
Mo9 O33 2.303(3) . ?
N1 H1C 0.8899 . ?
N1 H1D 0.8902 . ?
N1 H1E 0.8900 . ?
N1 H1F 0.9100 . ?
N2 H2C 0.8901 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 H2F 0.9099 . ?
N3 H3C 0.8901 . ?
N3 H3D 0.8899 . ?
N3 H3E 0.8899 . ?
N3 H3F 0.9099 . ?
N4 H4A 0.8899 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8901 . ?
N4 H4D 0.9101 . ?
N5 H5C 0.8900 . ?
N5 H5D 0.8900 . ?
N5 H5E 0.8901 . ?
N5 H5F 0.9101 . ?
N6 H6D 0.8900 . ?
N6 H6E 0.8901 . ?
N6 H6F 0.8901 . ?
N6 H6G 0.9100 . ?
O5 V1 1.686(3) . ?
O15 V1 1.681(3) . ?
O23 V1 1.689(3) . ?
O33 V1 1.799(3) . ?
O35 H35A 0.8954 . ?
O35 H35B 0.8718 . ?
O36 H36A 0.8499 . ?
O36 H36B 0.8501 . ?
O37 H37A 0.8500 . ?
O37 H37B 0.8501 . ?
O38 H38A 0.8508 . ?
O38 H38B 0.8546 . ?
O39 H39A 0.8499 . ?
O39 H39B 0.8742 . ?
O40 H40A 0.8504 . ?
O40 H40B 0.9804 . ?
O41 H41A 0.8506 . ?
O41 H41B 1.0250 . ?
O42 H42A 0.8502 . ?
O42 H42B 0.8499 . ?
O43 H43A 0.8499 . ?
O43 H43B 0.8492 . ?

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
O29 C1 C4 112.7(4) . . ?
O29 C1 H1A 109.0 . . ?
C4 C1 H1A 109.0 . . ?
O29 C1 H1B 109.0 . . ?
C4 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
O30 C2 C4 112.5(4) . . ?
O30 C2 H2A 109.1 . . ?
C4 C2 H2A 109.1 . . ?
O30 C2 H2B 109.1 . . ?
C4 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
O32 C3 C4 113.4(4) . . ?
O32 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
O32 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C2 110.3(4) . . ?
C3 C4 C1 110.9(4) . . ?
C2 C4 C1 111.0(4) . . ?
C3 C4 C5 105.4(4) . . ?
C2 C4 C5 110.2(4) . . ?
C1 C4 C5 108.8(4) . . ?
C6 C5 C4 117.2(5) . . ?
C6 C5 H5A 108.0 . . ?
C4 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C4 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 Mo1 O1 103.6(2) . . ?
O2 Mo1 O3 103.72(17) . . ?
O1 Mo1 O3 96.39(17) . . ?
O2 Mo1 O6 98.10(17) . . ?
O1 Mo1 O6 97.19(17) . . ?
O3 Mo1 O6 150.74(14) . . ?
O2 Mo1 O4 88.28(17) . . ?
O1 Mo1 O4 168.12(17) . . ?
O3 Mo1 O4 79.53(13) . . ?
O6 Mo1 O4 81.90(13) . . ?
O2 Mo1 O5 164.54(16) . . ?
O1 Mo1 O5 89.52(16) . . ?
O3 Mo1 O5 82.61(13) . . ?
O6 Mo1 O5 71.72(12) . . ?
O4 Mo1 O5 78.92(12) . . ?
O8 Mo2 O7 103.70(19) . . ?
O8 Mo2 O9 103.01(17) . . ?
O7 Mo2 O9 97.13(17) . . ?
O8 Mo2 O6 98.65(16) . . ?
O7 Mo2 O6 97.35(17) . . ?
O9 Mo2 O6 150.20(14) . . ?
O8 Mo2 O10 88.64(16) . . ?
O7 Mo2 O10 167.66(16) . . ?
O9 Mo2 O10 79.69(13) . . ?
O6 Mo2 O10 80.62(13) . . ?
O8 Mo2 O5 165.24(16) . . ?
O7 Mo2 O5 88.84(16) . . ?
O9 Mo2 O5 82.77(13) . . ?
O6 Mo2 O5 71.64(12) . . ?
O10 Mo2 O5 78.95(12) . . ?
O12 Mo3 O11 103.9(2) . . ?
O12 Mo3 O9 103.02(17) . . ?
O11 Mo3 O9 97.36(17) . . ?
O12 Mo3 O13 99.17(17) . . ?
O11 Mo3 O13 97.27(18) . . ?
O9 Mo3 O13 149.52(14) . . ?
O12 Mo3 O14 87.33(16) . . ?
O11 Mo3 O14 168.69(17) . . ?
O9 Mo3 O14 78.92(13) . . ?
O13 Mo3 O14 81.54(13) . . ?
O12 Mo3 O15 164.24(16) . . ?
O11 Mo3 O15 90.29(16) . . ?
O9 Mo3 O15 81.43(13) . . ?
O13 Mo3 O15 71.91(13) . . ?
O14 Mo3 O15 78.63(12) . . ?
O17 Mo4 O16 103.2(2) . . ?
O17 Mo4 O19 102.76(18) . . ?
O16 Mo4 O19 97.31(19) . . ?
O17 Mo4 O13 98.70(18) . . ?
O16 Mo4 O13 96.65(18) . . ?
O19 Mo4 O13 150.93(14) . . ?
O17 Mo4 O18 89.89(17) . . ?
O16 Mo4 O18 166.95(17) . . ?
O19 Mo4 O18 79.84(14) . . ?
O13 Mo4 O18 80.83(14) . . ?
O17 Mo4 O15 167.11(17) . . ?
O16 Mo4 O15 87.21(17) . . ?
O19 Mo4 O15 83.18(14) . . ?
O13 Mo4 O15 72.16(13) . . ?
O18 Mo4 O15 79.82(12) . . ?
O21 Mo5 O20 103.3(2) . . ?
O21 Mo5 O19 102.30(18) . . ?
O20 Mo5 O19 96.25(18) . . ?
O21 Mo5 O24 99.61(18) . . ?
O20 Mo5 O24 97.51(18) . . ?
O19 Mo5 O24 150.63(14) . . ?
O21 Mo5 O22 89.13(17) . . ?
O20 Mo5 O22 167.54(17) . . ?
O19 Mo5 O22 79.59(14) . . ?
O24 Mo5 O22 81.43(14) . . ?
O21 Mo5 O23 166.69(17) . . ?
O20 Mo5 O23 88.36(16) . . ?
O19 Mo5 O23 82.54(14) . . ?
O24 Mo5 O23 72.07(13) . . ?
O22 Mo5 O23 79.48(12) . . ?
O26 Mo6 O25 103.8(2) . . ?
O26 Mo6 O3 103.18(17) . . ?
O25 Mo6 O3 97.52(17) . . ?
O26 Mo6 O24 98.96(17) . . ?
O25 Mo6 O24 95.87(17) . . ?
O3 Mo6 O24 150.50(14) . . ?
O26 Mo6 O27 88.00(17) . . ?
O25 Mo6 O27 168.19(17) . . ?
O3 Mo6 O27 80.39(13) . . ?
O24 Mo6 O27 81.15(13) . . ?
O26 Mo6 O23 164.89(16) . . ?
O25 Mo6 O23 89.23(16) . . ?
O3 Mo6 O23 82.32(13) . . ?
O24 Mo6 O23 71.68(13) . . ?
O27 Mo6 O23 78.98(12) . . ?
O28 Mo7 O14 105.41(17) . . ?
O28 Mo7 O10 105.60(16) . . ?
O14 Mo7 O10 98.79(15) . . ?
O28 Mo7 O30 91.84(15) . . ?
O14 Mo7 O30 157.89(14) . . ?
O10 Mo7 O30 89.51(14) . . ?
O28 Mo7 O29 91.97(14) . . ?
O14 Mo7 O29 87.02(13) . . ?
O10 Mo7 O29 159.11(14) . . ?
O30 Mo7 O29 78.52(12) . . ?
O28 Mo7 O33 159.55(14) . . ?
O14 Mo7 O33 86.99(13) . . ?
O10 Mo7 O33 88.05(13) . . ?
O30 Mo7 O33 72.77(11) . . ?
O29 Mo7 O33 72.15(11) . . ?
O31 Mo8 O22 105.02(16) . . ?
O31 Mo8 O18 104.75(16) . . ?
O22 Mo8 O18 98.61(15) . . ?
O31 Mo8 O29 92.67(15) . . ?
O22 Mo8 O29 158.33(14) . . ?
O18 Mo8 O29 88.62(14) . . ?
O31 Mo8 O32 92.88(15) . . ?
O22 Mo8 O32 87.32(14) . . ?
O18 Mo8 O32 159.09(14) . . ?
O29 Mo8 O32 79.25(12) . . ?
O31 Mo8 O33 160.16(14) . . ?
O22 Mo8 O33 87.50(13) . . ?
O18 Mo8 O33 88.12(13) . . ?
O29 Mo8 O33 72.27(11) . . ?
O32 Mo8 O33 72.04(11) . . ?
O34 Mo9 O4 105.26(17) . . ?
O34 Mo9 O27 105.26(17) . . ?
O4 Mo9 O27 99.05(15) . . ?
O34 Mo9 O30 91.94(15) . . ?
O4 Mo9 O30 88.94(14) . . ?
O27 Mo9 O30 158.21(14) . . ?
O34 Mo9 O32 92.80(15) . . ?
O4 Mo9 O32 158.43(14) . . ?
O27 Mo9 O32 87.16(13) . . ?
O30 Mo9 O32 78.58(12) . . ?
O34 Mo9 O33 160.08(15) . . ?
O4 Mo9 O33 87.43(13) . . ?
O27 Mo9 O33 87.38(13) . . ?
O30 Mo9 O33 72.67(11) . . ?
O32 Mo9 O33 72.16(11) . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H1C N1 H1F 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H2C N2 H2F 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
H3C N3 H3F 109.5 . . ?
H3D N3 H3F 109.5 . . ?
H3E N3 H3F 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
H4A N4 H4D 109.5 . . ?
H4B N4 H4D 109.5 . . ?
H4C N4 H4D 109.5 . . ?
H5C N5 H5D 109.5 . . ?
H5C N5 H5E 109.5 . . ?
H5D N5 H5E 109.5 . . ?
H5C N5 H5F 109.5 . . ?
H5D N5 H5F 109.5 . . ?
H5E N5 H5F 109.5 . . ?
H6D N6 H6E 109.5 . . ?
H6D N6 H6F 109.5 . . ?
H6E N6 H6F 109.5 . . ?
H6D N6 H6G 109.5 . . ?
H6E N6 H6G 109.5 . . ?
H6F N6 H6G 109.5 . . ?
Mo6 O3 Mo1 166.77(19) . . ?
Mo9 O4 Mo1 144.36(19) . . ?
V1 O5 Mo1 127.62(17) . . ?
V1 O5 Mo2 127.20(17) . . ?
Mo1 O5 Mo2 93.91(11) . . ?
Mo2 O6 Mo1 120.31(17) . . ?
Mo2 O9 Mo3 168.4(2) . . ?
Mo7 O10 Mo2 143.38(19) . . ?
Mo3 O13 Mo4 120.24(18) . . ?
Mo7 O14 Mo3 145.09(18) . . ?
V1 O15 Mo4 127.31(17) . . ?
V1 O15 Mo3 127.97(17) . . ?
Mo4 O15 Mo3 92.97(12) . . ?
Mo8 O18 Mo4 144.02(19) . . ?
Mo4 O19 Mo5 166.8(2) . . ?
Mo8 O22 Mo5 144.60(19) . . ?
V1 O23 Mo5 127.26(17) . . ?
V1 O23 Mo6 126.99(17) . . ?
Mo5 O23 Mo6 93.19(12) . . ?
Mo5 O24 Mo6 120.74(18) . . ?
Mo9 O27 Mo6 144.51(18) . . ?
C1 O29 Mo8 118.2(3) . . ?
C1 O29 Mo7 117.9(3) . . ?
Mo8 O29 Mo7 112.63(13) . . ?
C2 O30 Mo9 118.6(3) . . ?
C2 O30 Mo7 119.2(3) . . ?
Mo9 O30 Mo7 111.65(13) . . ?
C3 O32 Mo8 117.3(3) . . ?
C3 O32 Mo9 118.2(3) . . ?
Mo8 O32 Mo9 113.01(14) . . ?
V1 O33 Mo7 117.59(15) . . ?
V1 O33 Mo9 116.81(15) . . ?
Mo7 O33 Mo9 100.57(11) . . ?
V1 O33 Mo8 116.73(14) . . ?
Mo7 O33 Mo8 101.22(11) . . ?
Mo9 O33 Mo8 101.05(11) . . ?
H35A O35 H35B 98.6 . . ?
H36A O36 H36B 104.5 . . ?
H37A O37 H37B 104.5 . . ?
H38A O38 H38B 97.5 . . ?
H39A O39 H39B 126.0 . . ?
H40A O40 H40B 126.7 . . ?
H41A O41 H41B 68.4 . . ?
H42A O42 H42B 109.5 . . ?
H43A O43 H43B 104.5 . . ?
O15 V1 O5 110.15(16) . . ?
O15 V1 O23 110.23(16) . . ?
O5 V1 O23 110.23(16) . . ?
O15 V1 O33 108.41(15) . . ?
O5 V1 O33 108.67(15) . . ?
O23 V1 O33 109.10(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O32 C3 C4 C2 61.9(5) . . . . ?
O32 C3 C4 C1 -61.5(5) . . . . ?
O32 C3 C4 C5 -179.1(4) . . . . ?
O30 C2 C4 C3 -62.1(5) . . . . ?
O30 C2 C4 C1 61.3(5) . . . . ?
O30 C2 C4 C5 -178.1(4) . . . . ?
O29 C1 C4 C3 60.7(5) . . . . ?
O29 C1 C4 C2 -62.3(5) . . . . ?
O29 C1 C4 C5 176.3(4) . . . . ?
C3 C4 C5 C6 170.6(5) . . . . ?
C2 C4 C5 C6 -70.3(7) . . . . ?
C1 C4 C5 C6 51.6(7) . . . . ?
O34 Mo9 O4 Mo1 -123.2(3) . . . . ?
O27 Mo9 O4 Mo1 -14.6(3) . . . . ?
O30 Mo9 O4 Mo1 145.1(3) . . . . ?
O32 Mo9 O4 Mo1 90.9(5) . . . . ?
O33 Mo9 O4 Mo1 72.4(3) . . . . ?
O8 Mo2 O9 Mo3 136.1(10) . . . . ?
O7 Mo2 O9 Mo3 -118.0(11) . . . . ?
O6 Mo2 O9 Mo3 0.5(13) . . . . ?
O10 Mo2 O9 Mo3 49.9(10) . . . . ?
O5 Mo2 O9 Mo3 -30.1(10) . . . . ?
O28 Mo7 O10 Mo2 124.2(3) . . . . ?
O14 Mo7 O10 Mo2 15.4(3) . . . . ?
O30 Mo7 O10 Mo2 -144.0(3) . . . . ?
O29 Mo7 O10 Mo2 -89.5(5) . . . . ?
O33 Mo7 O10 Mo2 -71.3(3) . . . . ?
O28 Mo7 O14 Mo3 -123.6(3) . . . . ?
O10 Mo7 O14 Mo3 -14.7(3) . . . . ?
O30 Mo7 O14 Mo3 96.3(4) . . . . ?
O29 Mo7 O14 Mo3 145.2(3) . . . . ?
O33 Mo7 O14 Mo3 72.9(3) . . . . ?
O31 Mo8 O18 Mo4 124.7(3) . . . . ?
O22 Mo8 O18 Mo4 16.6(3) . . . . ?
O29 Mo8 O18 Mo4 -142.9(3) . . . . ?
O32 Mo8 O18 Mo4 -88.7(5) . . . . ?
O33 Mo8 O18 Mo4 -70.6(3) . . . . ?
O31 Mo8 O22 Mo5 -123.0(3) . . . . ?
O18 Mo8 O22 Mo5 -15.1(3) . . . . ?
O29 Mo8 O22 Mo5 93.3(5) . . . . ?
O32 Mo8 O22 Mo5 144.8(3) . . . . ?
O33 Mo8 O22 Mo5 72.6(3) . . . . ?
O34 Mo9 O27 Mo6 121.7(3) . . . . ?
O4 Mo9 O27 Mo6 13.1(3) . . . . ?
O30 Mo9 O27 Mo6 -97.3(4) . . . . ?
O32 Mo9 O27 Mo6 -146.2(3) . . . . ?
O33 Mo9 O27 Mo6 -73.9(3) . . . . ?
C4 C1 O29 Mo8 -70.2(4) . . . . ?
C4 C1 O29 Mo7 70.8(4) . . . . ?
C4 C2 O30 Mo9 71.4(4) . . . . ?
C4 C2 O30 Mo7 -70.3(4) . . . . ?
C4 C3 O32 Mo8 70.6(4) . . . . ?
C4 C3 O32 Mo9 -70.2(4) . . . . ?
Mo4 O15 V1 O5 -174.17(19) . . . . ?
Mo3 O15 V1 O5 53.2(2) . . . . ?
Mo4 O15 V1 O23 -52.3(3) . . . . ?
Mo3 O15 V1 O23 175.05(19) . . . . ?
Mo4 O15 V1 O33 67.0(2) . . . . ?
Mo3 O15 V1 O33 -65.6(2) . . . . ?
Mo1 O5 V1 O15 174.64(19) . . . . ?
Mo2 O5 V1 O15 -51.5(2) . . . . ?
Mo1 O5 V1 O23 52.8(2) . . . . ?
Mo2 O5 V1 O23 -173.34(19) . . . . ?
Mo1 O5 V1 O33 -66.7(2) . . . . ?
Mo2 O5 V1 O33 67.1(2) . . . . ?
Mo5 O23 V1 O15 53.3(3) . . . . ?
Mo6 O23 V1 O15 -175.36(19) . . . . ?
Mo5 O23 V1 O5 175.11(19) . . . . ?
Mo6 O23 V1 O5 -53.6(2) . . . . ?
Mo5 O23 V1 O33 -65.6(2) . . . . ?
Mo6 O23 V1 O33 65.7(2) . . . . ?
Mo7 O33 V1 O15 60.38(19) . . . . ?
Mo9 O33 V1 O15 -179.88(15) . . . . ?
Mo8 O33 V1 O15 -60.21(19) . . . . ?
Mo7 O33 V1 O5 -59.33(19) . . . . ?
Mo9 O33 V1 O5 60.41(19) . . . . ?
Mo8 O33 V1 O5 -179.92(15) . . . . ?
Mo7 O33 V1 O23 -179.55(16) . . . . ?
Mo9 O33 V1 O23 -59.81(19) . . . . ?
Mo8 O33 V1 O23 59.86(19) . . . . ?

_refine_diff_density_max         1.196
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.144

