# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_yao
_database_code_depnum_ccdc_archive 'CCDC 2091044'
loop_
_audit_author_name
_audit_author_address
'zhiyuan Yao'
;Nanjing Tech university
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo0.95 O28 V9.05, H20 Na2 O10, 3.05(H4 N)'
_chemical_formula_sum            'H32.20 Mo0.95 N3.05 Na2 O38 V9.05'
_chemical_formula_weight         1281.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6373(5)
_cell_length_b                   10.4700(7)
_cell_length_c                   11.2282(6)
_cell_angle_alpha                69.078(2)
_cell_angle_beta                 87.216(2)
_cell_angle_gamma                66.729(2)
_cell_volume                     866.21(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.564
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1076 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.7602.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13623
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3250
_reflns_number_total             3964
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.594
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+9.8944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{V1, Mo1}
{V2, Mo2}
{V3, Mo3}
{V4, Mo4}
{V5, Mo5}
2. Restrained distances
 N2-H2B = N2-H2A = N2-H2C
 0.9 with sigma of 0.02
 N2-H2D
 0.9 with sigma of 0.02
 Na1-H16A \\sim Na1-H16B
 with sigma of 0.02
 Na1-H18A \\sim Na1-H18B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(V1) = Uanis(Mo1)
Uanis(V2) = Uanis(Mo2)
Uanis(V3) = Uanis(Mo3)
Uanis(V4) = Uanis(Mo4)
Uanis(V5) = Uanis(Mo5)
4. Others
 Fixed Sof: V2(0.905) Mo2(0.095) V3(0.905) Mo3(0.095) V1(0.905) Mo1(0.095)
 V5(0.905) Mo5(0.095) N1(0.7625) H1A(0.7625) H1B(0.7625) H1C(0.7625)
 H1D(0.7625) N2(0.7625) H2A(0.7625) H2B(0.7625) H2C(0.7625) H2D(0.7625)
 V4(0.905) Mo4(0.095)
5.a Riding coordinates:
 N1(H1A,H1B,H1C), N1(H1D), N2(H2A,H2B,H2C)
5.b Free rotating group:
 O18(H18A,H18B), O16(H16A,H16B)
5.c Rotating group:
 O14(H14A,H14B)
5.d Secondary CH2 refined with riding coordinates:
 O17(H17A,H17B)
5.e X=CH2 refined with riding coordinates:
 O15(H15A,H15B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
V2 V 0.52505(11) 0.99328(10) 0.74411(8) 0.0137(2) Uani 0.905 1 d . . P . .
Mo2 Mo 0.52505(11) 0.99328(10) 0.74411(8) 0.0137(2) Uani 0.095 1 d . . P . .
V3 V 0.31080(12) 0.99676(11) 0.52050(10) 0.0204(3) Uani 0.905 1 d . . P . .
Mo3 Mo 0.31080(12) 0.99676(11) 0.52050(10) 0.0204(3) Uani 0.095 1 d . . P . .
V1 V 0.82552(14) 0.71412(13) 0.72364(11) 0.0296(3) Uani 0.905 1 d . . P . .
Mo1 Mo 0.82552(14) 0.71412(13) 0.72364(11) 0.0296(3) Uani 0.095 1 d . . P . .
V5 V 0.47241(16) 0.70956(14) 0.76332(12) 0.0358(3) Uani 0.905 1 d . . P . .
Mo5 Mo 0.47241(16) 0.70956(14) 0.76332(12) 0.0358(3) Uani 0.095 1 d . . P . .
Na1 Na 0.9311(4) 0.1668(3) 0.8717(3) 0.0350(7) Uani 1 1 d D . . . .
O19 O 0.4333(5) 1.1241(5) 0.3939(4) 0.0173(9) Uani 1 1 d . . . . .
O2 O 0.3169(5) 1.1151(5) 0.6164(4) 0.0188(9) Uani 1 1 d . . . . .
O8 O 0.3974(5) 0.8800(5) 0.4155(4) 0.0185(9) Uani 1 1 d . . . . .
O10 O 0.4384(6) 0.8612(5) 0.8314(4) 0.0255(10) Uani 1 1 d . . . . .
O4 O 0.7470(6) 0.8661(5) 0.7953(4) 0.0247(10) Uani 1 1 d . . . . .
O9 O 0.2608(6) 0.8693(5) 0.6400(5) 0.0241(10) Uani 1 1 d . . . . .
O1 O 0.1284(6) 1.1193(5) 0.4272(5) 0.0243(10) Uani 1 1 d . . . . .
O3 O 0.4915(7) 1.1009(6) 0.8267(5) 0.0298(11) Uani 1 1 d . . . . .
O6 O 0.8277(6) 0.6355(5) 0.5961(5) 0.0254(10) Uani 1 1 d . . . . .
O11 O 0.7032(7) 0.6189(6) 0.8236(5) 0.0322(11) Uani 1 1 d . . . . .
O12 O 0.5175(6) 0.6293(5) 0.6303(5) 0.0259(10) Uani 1 1 d . . . . .
O17 O 1.2036(7) -0.0122(7) 0.9876(5) 0.0376(13) Uani 1 1 d . . . . .
H17A H 1.2566 0.0273 1.0315 0.056 Uiso 1 1 calc R U . . .
H17B H 1.2816 -0.0601 0.9361 0.056 Uiso 1 1 calc R U . . .
O7 O 0.6576(7) 0.6186(6) 0.4112(5) 0.0320(11) Uani 1 1 d . . . . .
O5 O 1.0191(7) 0.6209(6) 0.7880(6) 0.0378(13) Uani 1 1 d . . . . .
O13 O 0.3903(8) 0.6039(7) 0.8620(6) 0.0435(14) Uani 1 1 d . . . . .
O14 O 0.9289(10) 0.3266(8) 0.9753(6) 0.0572(19) Uani 1 1 d . . . . .
H14A H 0.8549 0.4145 0.9347 0.086 Uiso 1 1 d R U . . .
H14B H 0.8938 0.3000 1.0487 0.086 Uiso 1 1 d R U . . .
O18 O 1.0278(9) 0.3168(7) 0.7012(7) 0.0510(17) Uani 1 1 d G . . . .
H18A H 1.0577 0.3736 0.7241 0.077 Uiso 1 1 d DG U . . .
H18B H 1.1164 0.2639 0.6768 0.077 Uiso 1 1 d DG U . . .
O16 O 0.9776(8) 0.0080(8) 0.7579(8) 0.0541(19) Uani 1 1 d G . . . .
H16A H 1.0771 -0.0528 0.7555 0.081 Uiso 1 1 d DG U . . .
H16B H 0.9165 -0.0406 0.7647 0.081 Uiso 1 1 d DG U . . .
N1 N -0.1791(8) 1.2917(8) 0.5056(7) 0.0188(13) Uani 0.7625 1 d . . P . .
H1A H -0.2499 1.3606 0.4367 0.023 Uiso 0.7625 1 d R U P . .
H1B H -0.2270 1.2315 0.5523 0.023 Uiso 0.7625 1 d R U P . .
H1C H -0.1559 1.3363 0.5523 0.023 Uiso 0.7625 1 d R U P . .
H1D H -0.0814 1.2371 0.4806 0.023 Uiso 0.7625 1 d R U P . .
N2 N 0.2778(11) 1.3282(9) 0.9256(7) 0.0318(19) Uani 0.7625 1 d D . P . .
H2A H 0.2204 1.4129 0.8605 0.038 Uiso 0.7625 1 d DR U P . .
H2B H 0.2054 1.2966 0.9734 0.038 Uiso 0.7625 1 d DR U P . .
H2C H 0.3423 1.3442 0.9734 0.038 Uiso 0.7625 1 d DR U P . .
H2D H 0.339(11) 1.273(10) 0.882(9) 0.03(3) Uiso 0.7625 1 d D . P . .
O15 O 0.6600(8) 0.3154(7) 0.7542(7) 0.0528(17) Uani 1 1 d . . . . .
H15A H 0.6250 0.2889 0.6930 0.079 Uiso 1 1 calc R U . . .
H15B H 0.5885 0.4004 0.7693 0.079 Uiso 1 1 calc R U . . .
V4 V 0.62285(12) 0.71380(9) 0.50328(9) 0.0151(2) Uani 0.905 1 d . . P . .
Mo4 Mo 0.62285(12) 0.71380(9) 0.50328(9) 0.0151(2) Uani 0.095 1 d . . 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
V2 V5 3.1109(15) . ?
V2 O19 2.236(4) 2_676 ?
V2 O2 2.012(4) . ?
V2 O8 2.075(4) 2_676 ?
V2 O10 1.792(5) . ?
V2 O4 1.823(5) . ?
V2 O3 1.636(5) . ?
V2 Mo4 3.1493(12) 2_676 ?
V3 V1 3.1040(15) 2_676 ?
V3 Mo1 3.1040(15) 2_676 ?
V3 V5 3.1019(16) . ?
V3 O19 2.129(4) . ?
V3 O19 2.130(4) 2_676 ?
V3 O2 1.925(4) . ?
V3 O8 1.914(4) . ?
V3 O9 1.700(5) . ?
V3 O1 1.682(5) . ?
V1 V3 3.1040(15) 2_676 ?
V1 Mo3 3.1040(15) 2_676 ?
V1 V5 3.0774(17) . ?
V1 O19 2.304(4) 2_676 ?
V1 O4 1.910(5) . ?
V1 O1 2.108(5) 2_676 ?
V1 O6 1.885(5) . ?
V1 O11 1.813(5) . ?
V1 O5 1.611(5) . ?
V1 V4 3.1012(15) . ?
V5 O19 2.366(4) 2_676 ?
V5 O10 1.915(5) . ?
V5 O9 2.057(5) . ?
V5 O11 1.873(6) . ?
V5 O12 1.915(5) . ?
V5 O13 1.619(6) . ?
Na1 Na1 3.431(6) 2_757 ?
Na1 O17 2.412(6) . ?
Na1 O17 2.440(6) 2_757 ?
Na1 O14 2.349(7) . ?
Na1 O18 2.359(7) . ?
Na1 O16 2.345(7) . ?
Na1 O15 2.366(7) . ?
O19 V2 2.236(4) 2_676 ?
O19 Mo2 2.236(4) 2_676 ?
O19 V3 2.130(4) 2_676 ?
O19 Mo3 2.130(4) 2_676 ?
O19 V1 2.304(4) 2_676 ?
O19 Mo1 2.304(4) 2_676 ?
O19 V5 2.366(4) 2_676 ?
O19 Mo5 2.366(4) 2_676 ?
O19 V4 2.267(4) 2_676 ?
O19 Mo4 2.267(4) 2_676 ?
O2 V4 2.057(5) 2_676 ?
O2 Mo4 2.057(5) 2_676 ?
O8 V2 2.075(4) 2_676 ?
O8 Mo2 2.075(4) 2_676 ?
O8 V4 2.019(4) . ?
O1 V1 2.108(5) 2_676 ?
O1 Mo1 2.108(5) 2_676 ?
O6 V4 1.820(5) . ?
O12 V4 1.804(5) . ?
O17 Na1 2.440(6) 2_757 ?
O17 H17A 0.9700 . ?
O17 H17B 0.9700 . ?
O7 V4 1.619(5) . ?
O14 H14A 0.8527 . ?
O14 H14B 0.8526 . ?
O18 H18A 0.8504 . ?
O18 H18B 0.8492 . ?
O16 H16A 0.8498 . ?
O16 H16B 0.8505 . ?
N1 H1A 0.8898 . ?
N1 H1B 0.8901 . ?
N1 H1C 0.8903 . ?
N1 H1D 0.9099 . ?
N2 H2A 0.8899 . ?
N2 H2B 0.8903 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.89(2) . ?
O15 H15A 0.9300 . ?
O15 H15B 0.9300 . ?
V4 Mo2 3.1494(12) 2_676 ?
V4 O19 2.267(4) 2_676 ?
V4 O2 2.057(5) 2_676 ?

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
V5 V2 Mo4 120.35(4) . 2_676 ?
O19 V2 V5 49.26(11) 2_676 . ?
O19 V2 Mo4 84.28(11) 2_676 2_676 ?
O2 V2 V5 87.88(13) . . ?
O2 V2 O19 75.89(16) . 2_676 ?
O2 V2 O8 75.17(18) . 2_676 ?
O2 V2 Mo4 39.82(13) . 2_676 ?
O8 V2 V5 123.95(12) 2_676 . ?
O8 V2 O19 74.74(17) 2_676 2_676 ?
O8 V2 Mo4 39.06(12) 2_676 2_676 ?
O10 V2 V5 34.19(15) . . ?
O10 V2 O19 83.00(19) . 2_676 ?
O10 V2 O2 91.6(2) . . ?
O10 V2 O8 156.2(2) . 2_676 ?
O10 V2 O4 96.4(2) . . ?
O10 V2 Mo4 131.38(16) . 2_676 ?
O4 V2 V5 85.01(15) . . ?
O4 V2 O19 80.59(19) . 2_676 ?
O4 V2 O2 154.0(2) . . ?
O4 V2 O8 88.2(2) . 2_676 ?
O4 V2 Mo4 127.30(16) . 2_676 ?
O3 V2 V5 138.30(19) . . ?
O3 V2 O19 171.6(2) . 2_676 ?
O3 V2 O2 99.3(2) . . ?
O3 V2 O8 97.5(2) . 2_676 ?
O3 V2 O10 104.2(2) . . ?
O3 V2 O4 102.6(2) . . ?
O3 V2 Mo4 87.66(19) . 2_676 ?
V1 V3 Mo1 0.00(5) 2_676 2_676 ?
V5 V3 V1 175.82(5) . 2_676 ?
V5 V3 Mo1 175.82(5) . 2_676 ?
O19 V3 V1 126.22(12) 2_676 2_676 ?
O19 V3 V1 47.90(12) . 2_676 ?
O19 V3 Mo1 47.90(12) . 2_676 ?
O19 V3 Mo1 126.22(12) 2_676 2_676 ?
O19 V3 V5 127.95(12) . . ?
O19 V3 V5 49.62(12) 2_676 . ?
O19 V3 O19 78.33(18) . 2_676 ?
O2 V3 V1 88.97(14) . 2_676 ?
O2 V3 Mo1 88.97(14) . 2_676 ?
O2 V3 V5 89.68(14) . . ?
O2 V3 O19 80.24(17) . 2_676 ?
O2 V3 O19 80.73(17) . . ?
O8 V3 V1 89.96(14) . 2_676 ?
O8 V3 Mo1 89.96(14) . 2_676 ?
O8 V3 V5 89.64(14) . . ?
O8 V3 O19 80.57(17) . . ?
O8 V3 O19 80.85(17) . 2_676 ?
O8 V3 O2 155.67(19) . . ?
O9 V3 V1 145.89(17) . 2_676 ?
O9 V3 Mo1 145.89(17) . 2_676 ?
O9 V3 V5 38.27(16) . . ?
O9 V3 O19 166.2(2) . . ?
O9 V3 O19 87.9(2) . 2_676 ?
O9 V3 O2 97.2(2) . . ?
O9 V3 O8 97.2(2) . . ?
O1 V3 V1 39.81(17) . 2_676 ?
O1 V3 Mo1 39.81(17) . 2_676 ?
O1 V3 V5 144.35(17) . . ?
O1 V3 O19 87.7(2) . . ?
O1 V3 O19 166.0(2) . 2_676 ?
O1 V3 O2 97.5(2) . . ?
O1 V3 O8 97.2(2) . . ?
O1 V3 O9 106.1(2) . . ?
V3 V1 Mo3 0.00(5) 2_676 2_676 ?
V5 V1 V3 92.95(4) . 2_676 ?
V5 V1 Mo3 92.95(4) . 2_676 ?
V5 V1 V4 60.88(4) . . ?
O19 V1 V3 43.30(11) 2_676 2_676 ?
O19 V1 Mo3 43.30(11) 2_676 2_676 ?
O19 V1 V5 49.65(11) 2_676 . ?
O19 V1 V4 46.79(10) 2_676 . ?
O4 V1 V3 78.17(14) . 2_676 ?
O4 V1 Mo3 78.17(14) . 2_676 ?
O4 V1 V5 84.60(15) . . ?
O4 V1 O19 77.09(17) . 2_676 ?
O4 V1 O1 82.4(2) . 2_676 ?
O4 V1 V4 123.88(14) . . ?
O1 V1 V3 30.72(12) 2_676 2_676 ?
O1 V1 Mo3 30.72(12) 2_676 2_676 ?
O1 V1 V5 123.66(13) 2_676 . ?
O1 V1 O19 74.01(17) 2_676 2_676 ?
O1 V1 V4 82.62(13) 2_676 . ?
O6 V1 V3 78.64(15) . 2_676 ?
O6 V1 Mo3 78.64(15) . 2_676 ?
O6 V1 V5 85.64(15) . . ?
O6 V1 O19 78.46(18) . 2_676 ?
O6 V1 O4 154.3(2) . . ?
O6 V1 O1 83.4(2) . 2_676 ?
O6 V1 V4 32.53(14) . . ?
O11 V1 V3 126.97(17) . 2_676 ?
O11 V1 Mo3 126.97(17) . 2_676 ?
O11 V1 V5 34.03(17) . . ?
O11 V1 O19 83.7(2) . 2_676 ?
O11 V1 O4 91.5(2) . . ?
O11 V1 O1 157.6(2) . 2_676 ?
O11 V1 O6 93.6(2) . . ?
O11 V1 V4 83.07(17) . . ?
O5 V1 V3 126.5(2) . 2_676 ?
O5 V1 Mo3 126.5(2) . 2_676 ?
O5 V1 V5 140.5(2) . . ?
O5 V1 O19 169.8(2) . 2_676 ?
O5 V1 O4 101.6(3) . . ?
O5 V1 O1 95.8(3) . 2_676 ?
O5 V1 O6 101.0(3) . . ?
O5 V1 O11 106.5(3) . . ?
O5 V1 V4 133.5(2) . . ?
V4 V1 V3 62.50(3) . 2_676 ?
V4 V1 Mo3 62.50(3) . 2_676 ?
V3 V5 V2 61.40(3) . . ?
V1 V5 V2 60.64(4) . . ?
V1 V5 V3 91.20(4) . . ?
O19 V5 V2 45.73(10) 2_676 . ?
O19 V5 V3 43.30(10) 2_676 . ?
O19 V5 V1 47.91(10) 2_676 . ?
O10 V5 V2 31.74(14) . . ?
O10 V5 V3 78.96(15) . . ?
O10 V5 V1 83.90(15) . . ?
O10 V5 O19 77.07(18) . 2_676 ?
O10 V5 O9 83.9(2) . . ?
O10 V5 O12 153.7(2) . . ?
O9 V5 V2 81.18(14) . . ?
O9 V5 V3 30.77(13) . . ?
O9 V5 V1 121.98(14) . . ?
O9 V5 O19 74.08(17) . 2_676 ?
O11 V5 V2 81.18(16) . . ?
O11 V5 V3 124.00(17) . . ?
O11 V5 V1 32.80(16) . . ?
O11 V5 O19 80.70(19) . 2_676 ?
O11 V5 O10 90.4(2) . . ?
O11 V5 O9 154.8(2) . . ?
O11 V5 O12 91.2(2) . . ?
O12 V5 V2 123.02(15) . . ?
O12 V5 V3 78.42(14) . . ?
O12 V5 V1 83.31(15) . . ?
O12 V5 O19 77.29(18) . 2_676 ?
O12 V5 O9 83.5(2) . . ?
O13 V5 V2 135.4(2) . . ?
O13 V5 V3 131.1(2) . . ?
O13 V5 V1 137.6(2) . . ?
O13 V5 O19 174.4(3) . 2_676 ?
O13 V5 O10 103.7(3) . . ?
O13 V5 O9 100.4(3) . . ?
O13 V5 O11 104.8(3) . . ?
O13 V5 O12 101.3(3) . . ?
O17 Na1 Na1 45.32(15) . 2_757 ?
O17 Na1 Na1 44.66(15) 2_757 2_757 ?
O17 Na1 O17 90.0(2) . 2_757 ?
O14 Na1 Na1 99.8(2) . 2_757 ?
O14 Na1 O17 89.6(2) . . ?
O14 Na1 O17 104.2(3) . 2_757 ?
O14 Na1 O18 85.0(3) . . ?
O14 Na1 O15 97.4(3) . . ?
O18 Na1 Na1 142.4(2) . 2_757 ?
O18 Na1 O17 97.9(2) . . ?
O18 Na1 O17 168.0(3) . 2_757 ?
O18 Na1 O15 85.5(3) . . ?
O16 Na1 Na1 81.9(2) . 2_757 ?
O16 Na1 O17 83.8(2) . 2_757 ?
O16 Na1 O17 84.8(3) . . ?
O16 Na1 O14 170.3(3) . . ?
O16 Na1 O18 87.9(3) . . ?
O16 Na1 O15 88.6(3) . . ?
O15 Na1 Na1 130.0(2) . 2_757 ?
O15 Na1 O17 85.7(2) . 2_757 ?
O15 Na1 O17 172.4(2) . . ?
V2 O19 Mo2 0.00(3) 2_676 2_676 ?
V2 O19 V1 86.96(15) 2_676 2_676 ?
V2 O19 Mo1 86.96(15) 2_676 2_676 ?
V2 O19 V5 85.02(15) 2_676 2_676 ?
V2 O19 Mo5 85.02(15) 2_676 2_676 ?
V2 O19 V4 168.1(2) 2_676 2_676 ?
V2 O19 Mo4 168.1(2) 2_676 2_676 ?
Mo2 O19 V1 86.96(15) 2_676 2_676 ?
Mo2 O19 Mo1 86.96(15) 2_676 2_676 ?
Mo2 O19 V5 85.02(15) 2_676 2_676 ?
Mo2 O19 Mo5 85.02(15) 2_676 2_676 ?
Mo2 O19 V4 168.1(2) 2_676 2_676 ?
Mo2 O19 Mo4 168.1(2) 2_676 2_676 ?
V3 O19 V2 94.83(16) . 2_676 ?
V3 O19 V2 93.16(16) 2_676 2_676 ?
V3 O19 Mo2 93.16(16) 2_676 2_676 ?
V3 O19 Mo2 94.83(16) . 2_676 ?
V3 O19 V3 101.67(18) . 2_676 ?
V3 O19 Mo3 101.7 . 2_676 ?
V3 O19 V1 169.5(2) 2_676 2_676 ?
V3 O19 V1 88.80(15) . 2_676 ?
V3 O19 Mo1 88.80(15) . 2_676 ?
V3 O19 Mo1 169.5(2) 2_676 2_676 ?
V3 O19 V5 171.2(2) . 2_676 ?
V3 O19 V5 87.08(15) 2_676 2_676 ?
V3 O19 Mo5 87.08(15) 2_676 2_676 ?
V3 O19 Mo5 171.2(2) . 2_676 ?
V3 O19 V4 94.09(16) . 2_676 ?
V3 O19 V4 92.66(16) 2_676 2_676 ?
V3 O19 Mo4 92.66(16) 2_676 2_676 ?
V3 O19 Mo4 94.09(16) . 2_676 ?
Mo3 O19 V2 93.16(16) 2_676 2_676 ?
Mo3 O19 Mo2 93.16(16) 2_676 2_676 ?
Mo3 O19 V3 0.0 2_676 2_676 ?
Mo3 O19 V1 169.5(2) 2_676 2_676 ?
Mo3 O19 Mo1 169.5(2) 2_676 2_676 ?
Mo3 O19 V5 87.08(15) 2_676 2_676 ?
Mo3 O19 Mo5 87.08(15) 2_676 2_676 ?
Mo3 O19 V4 92.66(16) 2_676 2_676 ?
Mo3 O19 Mo4 92.66(16) 2_676 2_676 ?
V1 O19 Mo1 0.00(7) 2_676 2_676 ?
V1 O19 V5 82.44(15) 2_676 2_676 ?
V1 O19 Mo5 82.44(15) 2_676 2_676 ?
Mo1 O19 V5 82.44(15) 2_676 2_676 ?
Mo1 O19 Mo5 82.44(15) 2_676 2_676 ?
V5 O19 Mo5 0.00(12) 2_676 2_676 ?
V4 O19 V1 85.44(14) 2_676 2_676 ?
V4 O19 Mo1 85.44(14) 2_676 2_676 ?
V4 O19 V5 84.98(14) 2_676 2_676 ?
V4 O19 Mo5 84.98(14) 2_676 2_676 ?
Mo4 O19 V1 85.44(14) 2_676 2_676 ?
Mo4 O19 Mo1 85.44(14) 2_676 2_676 ?
Mo4 O19 V5 84.98(14) 2_676 2_676 ?
Mo4 O19 Mo5 84.98(14) 2_676 2_676 ?
Mo4 O19 V4 0.0 2_676 2_676 ?
V2 O2 V4 101.41(19) . 2_676 ?
V2 O2 Mo4 101.41(19) . 2_676 ?
V3 O2 V2 107.3(2) . . ?
V3 O2 V4 107.8(2) . 2_676 ?
V3 O2 Mo4 107.8(2) . 2_676 ?
Mo4 O2 V4 0.0 2_676 2_676 ?
Mo2 O8 V2 0.0 2_676 2_676 ?
V3 O8 V2 107.3(2) . 2_676 ?
V3 O8 Mo2 107.3(2) . 2_676 ?
V3 O8 V4 108.0(2) . . ?
V4 O8 V2 100.57(19) . 2_676 ?
V4 O8 Mo2 100.57(19) . 2_676 ?
V2 O10 V5 114.1(2) . . ?
V2 O4 V1 113.6(2) . . ?
V3 O9 V5 111.0(2) . . ?
V3 O1 V1 109.5(2) . 2_676 ?
V3 O1 Mo1 109.5(2) . 2_676 ?
Mo1 O1 V1 0.0 2_676 2_676 ?
V4 O6 V1 113.6(2) . . ?
V1 O11 V5 113.2(3) . . ?
V4 O12 V5 114.6(3) . . ?
Na1 O17 Na1 90.0(2) . 2_757 ?
Na1 O17 H17A 113.6 . . ?
Na1 O17 H17A 113.6 2_757 . ?
Na1 O17 H17B 113.6 . . ?
Na1 O17 H17B 113.6 2_757 . ?
H17A O17 H17B 110.9 . . ?
Na1 O14 H14A 109.4 . . ?
Na1 O14 H14B 109.2 . . ?
H14A O14 H14B 104.4 . . ?
Na1 O18 H18A 111.6 . . ?
Na1 O18 H18B 111.4 . . ?
H18A O18 H18B 104.6 . . ?
Na1 O16 H16A 120.9 . . ?
Na1 O16 H16B 120.8 . . ?
H16A O16 H16B 104.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1A N1 H1D 109.5 . . ?
H1B N1 H1C 109.5 . . ?
H1B N1 H1D 109.5 . . ?
H1C N1 H1D 109.4 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2A N2 H2D 99.3 . . ?
H2B N2 H2C 109.4 . . ?
H2B N2 H2D 116.6 . . ?
H2C N2 H2D 111.9 . . ?
Na1 O15 H15A 120.0 . . ?
Na1 O15 H15B 120.0 . . ?
H15A O15 H15B 120.0 . . ?
V1 V4 Mo2 118.52(4) . 2_676 ?
O19 V4 Mo2 83.99(11) 2_676 2_676 ?
O19 V4 V1 47.77(11) 2_676 . ?
O2 V4 Mo2 38.77(12) 2_676 2_676 ?
O2 V4 V1 86.76(13) 2_676 . ?
O2 V4 O19 74.75(16) 2_676 2_676 ?
O8 V4 Mo2 40.38(12) . 2_676 ?
O8 V4 V1 123.13(13) . . ?
O8 V4 O19 75.38(16) . 2_676 ?
O8 V4 O2 75.42(17) . 2_676 ?
O6 V4 Mo2 127.15(16) . 2_676 ?
O6 V4 V1 33.85(15) . . ?
O6 V4 O19 80.72(18) . 2_676 ?
O6 V4 O2 88.4(2) . 2_676 ?
O6 V4 O8 153.9(2) . . ?
O12 V4 Mo2 130.57(16) . 2_676 ?
O12 V4 V1 84.33(16) . . ?
O12 V4 O19 82.11(19) . 2_676 ?
O12 V4 O2 155.1(2) . 2_676 ?
O12 V4 O8 90.2(2) . . ?
O12 V4 O6 96.9(2) . . ?
O7 V4 Mo2 87.98(19) . 2_676 ?
O7 V4 V1 136.77(19) . . ?
O7 V4 O19 171.8(2) . 2_676 ?
O7 V4 O2 97.9(2) . 2_676 ?
O7 V4 O8 99.4(2) . . ?
O7 V4 O6 103.1(2) . . ?
O7 V4 O12 104.4(3) . . ?

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
V2 V5 O11 V1 -47.5(2) . . . . ?
V3 V1 O6 V4 -55.9(2) 2_676 . . . ?
V3 V1 O11 V5 1.7(4) 2_676 . . . ?
V3 V5 O11 V1 -1.1(4) . . . . ?
Mo3 V1 O6 V4 -55.9(2) 2_676 . . . ?
Mo3 V1 O11 V5 1.7(4) 2_676 . . . ?
V1 V3 O9 V5 -179.13(9) 2_676 . . . ?
V1 V3 O1 Mo1 0.000(0) 2_676 . . 2_676 ?
V1 O6 V4 Mo2 86.9(3) . . . 2_676 ?
V1 O6 V4 O19 11.8(2) . . . 2_676 ?
V1 O6 V4 O2 86.6(3) . . . 2_676 ?
V1 O6 V4 O8 35.6(6) . . . . ?
V1 O6 V4 O12 -69.0(3) . . . . ?
V1 O6 V4 O7 -175.6(3) . . . . ?
Mo1 V3 O9 V5 -179.13(9) 2_676 . . . ?
Mo1 V3 O1 V1 0.000(0) 2_676 . . 2_676 ?
V5 V2 O4 V1 37.8(2) . . . . ?
V5 V3 O1 V1 179.28(9) . . . 2_676 ?
V5 V3 O1 Mo1 179.28(9) . . . 2_676 ?
V5 V1 O6 V4 38.0(2) . . . . ?
V5 O12 V4 Mo2 -84.1(3) . . . 2_676 ?
V5 O12 V4 V1 39.0(2) . . . . ?
V5 O12 V4 O19 -9.1(2) . . . 2_676 ?
V5 O12 V4 O2 -30.6(6) . . . 2_676 ?
V5 O12 V4 O8 -84.3(3) . . . . ?
V5 O12 V4 O6 70.5(3) . . . . ?
V5 O12 V4 O7 175.9(3) . . . . ?
O19 V2 O10 V5 8.3(2) 2_676 . . . ?
O19 V2 O4 V1 -11.7(2) 2_676 . . . ?
O19 V3 O9 V5 0.3(10) . . . . ?
O19 V3 O9 V5 -0.4(2) 2_676 . . . ?
O19 V3 O1 V1 -0.2(10) 2_676 . . 2_676 ?
O19 V3 O1 V1 -1.0(2) . . . 2_676 ?
O19 V3 O1 Mo1 -0.2(10) 2_676 . . 2_676 ?
O19 V3 O1 Mo1 -1.0(2) . . . 2_676 ?
O19 V1 O6 V4 -11.7(2) 2_676 . . . ?
O19 V1 O11 V5 1.2(3) 2_676 . . . ?
O19 V5 O11 V1 -1.2(3) 2_676 . . . ?
O2 V2 O10 V5 83.9(3) . . . . ?
O2 V2 O4 V1 -36.9(6) . . . . ?
O2 V3 O9 V5 -80.2(2) . . . . ?
O2 V3 O1 V1 79.3(2) . . . 2_676 ?
O2 V3 O1 Mo1 79.3(2) . . . 2_676 ?
O8 V2 O10 V5 28.9(7) 2_676 . . . ?
O8 V2 O4 V1 -86.5(3) 2_676 . . . ?
O8 V3 O9 V5 80.1(2) . . . . ?
O8 V3 O1 V1 -81.2(2) . . . 2_676 ?
O8 V3 O1 Mo1 -81.2(2) . . . 2_676 ?
O10 V2 O4 V1 70.1(3) . . . . ?
O10 V5 O11 V1 -78.0(3) . . . . ?
O4 V2 O10 V5 -71.3(3) . . . . ?
O4 V1 O6 V4 -29.9(7) . . . . ?
O4 V1 O11 V5 78.0(3) . . . . ?
O9 V3 O1 V1 179.1(2) . . . 2_676 ?
O9 V3 O1 Mo1 179.1(2) . . . 2_676 ?
O9 V5 O11 V1 -1.4(7) . . . . ?
O1 V3 O9 V5 179.8(2) . . . . ?
O1 V1 O6 V4 -86.6(3) 2_676 . . . ?
O1 V1 O11 V5 4.6(8) 2_676 . . . ?
O3 V2 O10 V5 -176.0(3) . . . . ?
O3 V2 O4 V1 176.3(3) . . . . ?
O6 V1 O11 V5 -76.7(3) . . . . ?
O11 V1 O6 V4 71.1(3) . . . . ?
O12 V5 O11 V1 75.7(3) . . . . ?
O5 V1 O6 V4 178.7(3) . . . . ?
O5 V1 O11 V5 -179.3(3) . . . . ?
O13 V5 O11 V1 177.7(3) . . . . ?
V4 V1 O11 V5 -45.9(2) . . . . ?
Mo4 V2 O10 V5 84.3(3) 2_676 . . . ?
Mo4 V2 O4 V1 -87.0(3) 2_676 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_licl
_database_code_depnum_ccdc_archive 'CCDC 2091042'
loop_
_audit_author_name
_audit_author_address
'zhiyuan Yao'
;Nanjing Tech university
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo0.13 O28 V9.87, H20 Li2 O10, 3.87(H4 N1)'
_chemical_formula_sum            'H35.48 Li2 Mo0.13 N3.87 O38 V9.87'
_chemical_formula_weight         1227.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5037(5)
_cell_length_b                   10.2366(6)
_cell_length_c                   11.0539(7)
_cell_angle_alpha                68.641(2)
_cell_angle_beta                 87.059(2)
_cell_angle_gamma                67.707(2)
_cell_volume                     824.94(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.549
_cell_measurement_theta_min      3.432
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0812 before and 0.0366 after correction.
The Ratio of minimum to maximum transmission is 0.7736.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             605
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12457
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         3.431
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3443
_reflns_number_total             3755
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.1106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Shared sites
{V1, Mo1}
{V2, Mo2}
{V3, Mo3}
{V4, Mo4}
{V5, Mo5}
3. Restrained distances
 O17-H17B
 0.98 with sigma of 0.02
 Li1-H16A \\sim Li1-H16B
 with sigma of 0.02
 Li1-H14A \\sim Li1-H14B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(V1) = Uanis(Mo1)
Uanis(V2) = Uanis(Mo2)
Uanis(V3) = Uanis(Mo3)
Uanis(V4) = Uanis(Mo4)
Uanis(V5) = Uanis(Mo5)
5. Others
 Fixed Sof: V2(0.987) Mo2(0.013) V3(0.987) Mo3(0.013) V4(0.987) Mo4(0.013)
 V1(0.987) Mo1(0.013) V5(0.987) Mo5(0.013) N2(0.9675) H2A(0.9675) H2B(0.9675)
 H2C(0.9675) H2D(0.9675) N1(0.9675) H1A(0.9675) H1B(0.9675) H1C(0.9675)
 H1D(0.9675)
6.a Riding coordinates:
 N2(H2A,H2B,H2C), N2(H2D), N1(H1A,H1B,H1C), N1(H1D)
6.b Free rotating group:
 O16(H16A,H16B), O14(H14A,H14B)
6.c Rotating group:
 O15(H15A)
6.d X=CH2 refined with riding coordinates:
 O18(H18A,H18B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
V2 V 0.47415(5) 0.00775(4) 0.25391(3) 0.01412(10) Uani 0.987 1 d . . P . .
Mo2 Mo 0.47415(5) 0.00775(4) 0.25391(3) 0.01412(10) Uani 0.013 1 d . . P . .
V3 V 0.69005(4) 0.00444(4) 0.47983(3) 0.01276(10) Uani 0.987 1 d . . P . .
Mo3 Mo 0.69005(4) 0.00444(4) 0.47983(3) 0.01276(10) Uani 0.013 1 d . . P . .
V4 V 0.37837(5) 0.28627(4) 0.49961(4) 0.01507(10) Uani 0.987 1 d . . P . .
Mo4 Mo 0.37837(5) 0.28627(4) 0.49961(4) 0.01507(10) Uani 0.013 1 d . . P . .
V1 V 0.17489(5) 0.28853(4) 0.27447(4) 0.01869(11) Uani 0.987 1 d . . P . .
Mo1 Mo 0.17489(5) 0.28853(4) 0.27447(4) 0.01869(11) Uani 0.013 1 d . . P . .
V5 V 0.53126(5) 0.29762(4) 0.23419(4) 0.01838(11) Uani 0.987 1 d . . P . .
Mo5 Mo 0.53126(5) 0.29762(4) 0.23419(4) 0.01838(11) Uani 0.013 1 d . . P . .
O2 O 0.68335(19) -0.11457(17) 0.38093(15) 0.0145(3) Uani 1 1 d . . . . .
O19 O 0.56632(18) -0.12638(16) 0.60675(14) 0.0136(3) Uani 1 1 d . . . . .
O8 O 0.60401(19) 0.12168(17) 0.58643(15) 0.0143(3) Uani 1 1 d . . . . .
O10 O 0.5629(2) 0.14601(18) 0.16488(15) 0.0186(3) Uani 1 1 d . . . . .
O11 O 0.3015(2) 0.38775(18) 0.17325(16) 0.0200(3) Uani 1 1 d . . . . .
O9 O 0.74045(19) 0.13661(17) 0.35696(15) 0.0172(3) Uani 1 1 d . . . . .
O4 O 0.2523(2) 0.13712(18) 0.20106(15) 0.0188(3) Uani 1 1 d . . . . .
O1 O 0.87336(19) -0.12070(18) 0.57432(16) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.5056(2) -0.0964(2) 0.16678(17) 0.0243(4) Uani 1 1 d . . . . .
O6 O 0.1729(2) 0.36887(18) 0.40282(16) 0.0198(3) Uani 1 1 d . . . . .
O12 O 0.4856(2) 0.37575(17) 0.36725(16) 0.0187(3) Uani 1 1 d . . . . .
O13 O 0.6147(2) 0.4052(2) 0.13414(18) 0.0281(4) Uani 1 1 d . . . . .
O7 O 0.3463(2) 0.38227(19) 0.59295(18) 0.0251(4) Uani 1 1 d . . . . .
O17 O -0.1836(3) 1.0116(3) 0.0133(2) 0.0332(5) Uani 1 1 d D . . . .
O5 O -0.0176(2) 0.3856(2) 0.20579(19) 0.0298(4) Uani 1 1 d . . . . .
O18 O 0.0797(3) 0.7003(2) 0.0281(2) 0.0380(5) Uani 1 1 d . . . . .
H18A H 0.0454 0.6191 0.0638 0.057 Uiso 1 1 calc R U . . .
H18B H 0.1221 0.7189 -0.0530 0.057 Uiso 1 1 calc R U . . .
O16 O -0.0389(3) 0.7011(2) 0.2796(2) 0.0392(5) Uani 1 1 d G . . . .
H16A H -0.1231 0.7335 0.3205 0.059 Uiso 1 1 d DG U . . .
H16B H 0.0018 0.6050 0.3194 0.059 Uiso 1 1 d DG U . . .
O15 O 0.3167(3) 0.6968(2) 0.2374(3) 0.0396(5) Uani 1 1 d . . . . .
H15A H 0.3305 0.6032 0.2650 0.059 Uiso 1 1 d R U . . .
O14 O 0.0224(3) 0.9867(3) 0.2353(2) 0.0366(5) Uani 1 1 d G . . . .
H14A H 0.0883 1.0288 0.2430 0.055 Uiso 1 1 d DG U . . .
H14B H -0.0622 1.0187 0.2759 0.055 Uiso 1 1 d DG U . . .
N2 N -0.2737(3) 0.6762(2) 0.0738(2) 0.0298(5) Uani 0.9675 1 d . . P . .
H2A H -0.2715 0.7003 -0.0120 0.036 Uiso 0.9675 1 d R U P . .
H2B H -0.3754 0.6751 0.0960 0.036 Uiso 0.9675 1 d R U P . .
H2C H -0.2549 0.7447 0.0960 0.036 Uiso 0.9675 1 d R U P . .
H2D H -0.1910 0.5825 0.1163 0.036 Uiso 0.9675 1 d R U P . .
N1 N 1.1757(3) -0.2953(2) 0.4918(2) 0.0226(4) Uani 0.9675 1 d . . P . .
H1A H 1.1680 -0.2601 0.4049 0.027 Uiso 0.9675 1 d R U P . .
H1B H 1.2656 -0.2880 0.5222 0.027 Uiso 0.9675 1 d R U P . .
H1C H 1.1880 -0.3924 0.5222 0.027 Uiso 0.9675 1 d R U P . .
H1D H 1.0790 -0.2397 0.5183 0.027 Uiso 0.9675 1 d R U P . .
Li1 Li 0.0619(6) 0.8399(5) 0.1296(4) 0.0303(10) Uani 1 1 d D . . . .
H17A H -0.242(5) 1.050(5) 0.057(4) 0.054(12) Uiso 1 1 d . . . . .
H17B H -0.219(7) 0.992(6) -0.055(4) 0.12(2) Uiso 1 1 d D . . . .
H15B H 0.380(6) 0.725(5) 0.231(5) 0.066(15) Uiso 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
V2 V4 3.0932(5) 2_656 ?
V2 Mo4 3.0932(5) 2_656 ?
V2 V1 3.1074(5) . ?
V2 V5 3.1144(5) . ?
V2 O2 1.9974(15) . ?
V2 O19 2.2263(14) 2_656 ?
V2 O8 2.0388(15) 2_656 ?
V2 O10 1.8060(16) . ?
V2 O4 1.8187(16) . ?
V2 O3 1.6251(17) . ?
V3 V1 3.0762(5) 2_656 ?
V3 Mo1 3.0762(5) 2_656 ?
V3 V5 3.0934(5) . ?
V3 O2 1.9266(15) . ?
V3 O19 2.1228(14) 2_656 ?
V3 O19 2.1017(15) . ?
V3 O8 1.9077(15) . ?
V3 O9 1.7031(16) . ?
V3 O1 1.6850(16) . ?
V4 V2 3.0932(5) 2_656 ?
V4 Mo2 3.0932(5) 2_656 ?
V4 V1 3.0915(5) . ?
V4 O2 2.0116(16) 2_656 ?
V4 O19 2.2457(14) 2_656 ?
V4 O8 1.9999(15) . ?
V4 O6 1.8232(16) . ?
V4 O12 1.8254(16) . ?
V4 O7 1.6160(17) . ?
V1 V3 3.0762(5) 2_656 ?
V1 Mo3 3.0762(5) 2_656 ?
V1 V5 3.0718(6) . ?
V1 O19 2.2934(15) 2_656 ?
V1 O11 1.8226(17) . ?
V1 O4 1.8924(16) . ?
V1 O1 2.0704(16) 2_656 ?
V1 O6 1.8779(17) . ?
V1 O5 1.6084(17) . ?
V5 O19 2.3583(15) 2_656 ?
V5 O10 1.8963(16) . ?
V5 O11 1.8536(16) . ?
V5 O9 2.0289(16) . ?
V5 O12 1.8752(16) . ?
V5 O13 1.6013(17) . ?
O2 V4 2.0116(15) 2_656 ?
O2 Mo4 2.0116(15) 2_656 ?
O19 V2 2.2263(14) 2_656 ?
O19 Mo2 2.2263(14) 2_656 ?
O19 V3 2.1228(14) 2_656 ?
O19 Mo3 2.1228(14) 2_656 ?
O19 V4 2.2458(14) 2_656 ?
O19 Mo4 2.2458(14) 2_656 ?
O19 V1 2.2934(15) 2_656 ?
O19 Mo1 2.2934(15) 2_656 ?
O19 V5 2.3584(15) 2_656 ?
O19 Mo5 2.3584(15) 2_656 ?
O8 V2 2.0388(15) 2_656 ?
O8 Mo2 2.0388(15) 2_656 ?
O1 V1 2.0704(16) 2_656 ?
O1 Mo1 2.0704(16) 2_656 ?
O17 Li1 2.270(5) 2_575 ?
O17 Li1 2.224(5) . ?
O17 H17A 0.78(4) . ?
O17 H17B 0.94(2) . ?
O18 H18A 0.9300 . ?
O18 H18B 0.9300 . ?
O18 Li1 2.076(5) . ?
O16 H16A 0.8503 . ?
O16 H16B 0.8503 . ?
O16 Li1 2.136(5) . ?
O15 H15A 0.8538 . ?
O15 Li1 2.202(5) . ?
O15 H15B 0.69(4) . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8503 . ?
O14 Li1 2.142(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8901 . ?
N2 H2C 0.8899 . ?
N2 H2D 0.9101 . ?
N1 H1A 0.8899 . ?
N1 H1B 0.8898 . ?
N1 H1C 0.8903 . ?
N1 H1D 0.9099 . ?
Li1 O17 2.270(5) 2_575 ?
Li1 Li1 3.303(9) 2_575 ?

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
V4 V2 V1 119.193(15) 2_656 . ?
V4 V2 V5 120.033(15) 2_656 . ?
Mo4 V2 V4 0.0 2_656 2_656 ?
Mo4 V2 V1 119.193(15) 2_656 . ?
Mo4 V2 V5 120.033(15) 2_656 . ?
V1 V2 V5 59.170(12) . . ?
O2 V2 V4 39.67(4) . 2_656 ?
O2 V2 Mo4 39.67(4) . 2_656 ?
O2 V2 V1 123.82(4) . . ?
O2 V2 V5 87.73(4) . . ?
O2 V2 O19 76.38(6) . 2_656 ?
O2 V2 O8 75.68(6) . 2_656 ?
O19 V2 V4 84.60(4) 2_656 2_656 ?
O19 V2 Mo4 84.60(4) 2_656 2_656 ?
O19 V2 V1 47.47(4) 2_656 . ?
O19 V2 V5 49.02(4) 2_656 . ?
O8 V2 V4 39.55(4) 2_656 2_656 ?
O8 V2 Mo4 39.55(4) 2_656 2_656 ?
O8 V2 V1 86.94(4) 2_656 . ?
O8 V2 V5 124.18(4) 2_656 . ?
O8 V2 O19 75.21(6) 2_656 2_656 ?
O10 V2 V4 130.90(5) . 2_656 ?
O10 V2 Mo4 130.90(5) . 2_656 ?
O10 V2 V1 83.82(5) . . ?
O10 V2 V5 33.64(5) . . ?
O10 V2 O2 91.23(7) . . ?
O10 V2 O19 82.26(6) . 2_656 ?
O10 V2 O8 156.00(7) . 2_656 ?
O10 V2 O4 95.45(7) . . ?
O4 V2 V4 128.55(5) . 2_656 ?
O4 V2 Mo4 128.55(5) . 2_656 ?
O4 V2 V1 33.89(5) . . ?
O4 V2 V5 84.61(5) . . ?
O4 V2 O2 154.92(7) . . ?
O4 V2 O19 80.60(6) . 2_656 ?
O4 V2 O8 89.00(7) . 2_656 ?
O3 V2 V4 89.08(6) . 2_656 ?
O3 V2 Mo4 89.08(6) . 2_656 ?
O3 V2 V1 135.65(7) . . ?
O3 V2 V5 137.00(7) . . ?
O3 V2 O2 99.98(8) . . ?
O3 V2 O19 173.36(8) . 2_656 ?
O3 V2 O8 98.59(8) . 2_656 ?
O3 V2 O10 103.50(8) . . ?
O3 V2 O4 101.90(8) . . ?
V1 V3 V5 176.281(15) 2_656 . ?
Mo1 V3 V1 0.0 2_656 2_656 ?
Mo1 V3 V5 176.281(15) 2_656 . ?
O2 V3 V1 89.32(5) . 2_656 ?
O2 V3 Mo1 89.32(5) . 2_656 ?
O2 V3 V5 89.60(5) . . ?
O2 V3 O19 80.39(6) . 2_656 ?
O2 V3 O19 80.93(6) . . ?
O19 V3 V1 126.70(4) 2_656 2_656 ?
O19 V3 V1 48.19(4) . 2_656 ?
O19 V3 Mo1 126.70(4) 2_656 2_656 ?
O19 V3 Mo1 48.19(4) . 2_656 ?
O19 V3 V5 128.11(4) . . ?
O19 V3 V5 49.59(4) 2_656 . ?
O19 V3 O19 78.52(6) . 2_656 ?
O8 V3 V1 90.16(5) . 2_656 ?
O8 V3 Mo1 90.16(5) . 2_656 ?
O8 V3 V5 89.38(5) . . ?
O8 V3 O2 156.07(7) . . ?
O8 V3 O19 80.79(6) . 2_656 ?
O8 V3 O19 80.95(6) . . ?
O9 V3 V1 146.14(5) . 2_656 ?
O9 V3 Mo1 146.14(5) . 2_656 ?
O9 V3 V5 37.56(5) . . ?
O9 V3 O2 96.50(7) . . ?
O9 V3 O19 87.14(7) . 2_656 ?
O9 V3 O19 165.66(7) . . ?
O9 V3 O8 97.19(7) . . ?
O1 V3 V1 39.35(6) . 2_656 ?
O1 V3 Mo1 39.35(6) . 2_656 ?
O1 V3 V5 144.35(6) . . ?
O1 V3 O2 97.19(7) . . ?
O1 V3 O19 166.05(7) . 2_656 ?
O1 V3 O19 87.54(7) . . ?
O1 V3 O8 97.51(7) . . ?
O1 V3 O9 106.80(8) . . ?
Mo2 V4 V2 0.0 2_656 2_656 ?
V1 V4 V2 119.331(15) . 2_656 ?
V1 V4 Mo2 119.331(15) . 2_656 ?
O2 V4 V2 39.34(4) 2_656 2_656 ?
O2 V4 Mo2 39.34(4) 2_656 2_656 ?
O2 V4 V1 87.38(5) 2_656 . ?
O2 V4 O19 75.66(6) 2_656 2_656 ?
O19 V4 V2 84.62(4) 2_656 2_656 ?
O19 V4 Mo2 84.62(4) 2_656 2_656 ?
O19 V4 V1 47.72(4) 2_656 . ?
O8 V4 V2 40.48(4) . 2_656 ?
O8 V4 Mo2 40.48(4) . 2_656 ?
O8 V4 V1 123.58(4) . . ?
O8 V4 O2 76.24(6) . 2_656 ?
O8 V4 O19 75.87(6) . 2_656 ?
O6 V4 V2 129.08(5) . 2_656 ?
O6 V4 Mo2 129.08(5) . 2_656 ?
O6 V4 V1 33.91(5) . . ?
O6 V4 O2 89.74(7) . 2_656 ?
O6 V4 O19 80.96(6) . 2_656 ?
O6 V4 O8 155.23(7) . . ?
O6 V4 O12 95.07(8) . . ?
O12 V4 V2 130.39(5) . 2_656 ?
O12 V4 Mo2 130.39(5) . 2_656 ?
O12 V4 V1 83.26(5) . . ?
O12 V4 O2 155.18(7) . 2_656 ?
O12 V4 O19 81.06(6) . 2_656 ?
O12 V4 O8 89.92(7) . . ?
O7 V4 V2 88.13(6) . 2_656 ?
O7 V4 Mo2 88.13(6) . 2_656 ?
O7 V4 V1 137.11(7) . . ?
O7 V4 O2 98.31(8) . 2_656 ?
O7 V4 O19 172.73(8) . 2_656 ?
O7 V4 O8 98.91(8) . . ?
O7 V4 O6 103.31(8) . . ?
O7 V4 O12 104.20(8) . . ?
V3 V1 V4 61.872(12) 2_656 . ?
Mo3 V1 V3 0.0 2_656 2_656 ?
Mo3 V1 V4 61.872(12) 2_656 . ?
V5 V1 V3 92.672(13) . 2_656 ?
V5 V1 Mo3 92.672(13) . 2_656 ?
V5 V1 V4 61.004(12) . . ?
O19 V1 V3 43.08(4) 2_656 2_656 ?
O19 V1 Mo3 43.08(4) 2_656 2_656 ?
O19 V1 V4 46.43(4) 2_656 . ?
O19 V1 V5 49.59(4) 2_656 . ?
O11 V1 V3 126.30(5) . 2_656 ?
O11 V1 Mo3 126.30(5) . 2_656 ?
O11 V1 V4 83.06(5) . . ?
O11 V1 V5 33.64(5) . . ?
O11 V1 O19 83.22(6) . 2_656 ?
O11 V1 O4 91.46(7) . . ?
O11 V1 O1 157.36(7) . 2_656 ?
O11 V1 O6 92.87(7) . . ?
O4 V1 V3 78.37(5) . 2_656 ?
O4 V1 Mo3 78.37(5) . 2_656 ?
O4 V1 V4 123.78(5) . . ?
O4 V1 V5 84.70(5) . . ?
O4 V1 O19 77.36(6) . 2_656 ?
O4 V1 O1 82.87(7) . 2_656 ?
O1 V1 V3 31.07(4) 2_656 2_656 ?
O1 V1 Mo3 31.07(4) 2_656 2_656 ?
O1 V1 V4 82.01(5) 2_656 . ?
O1 V1 V5 123.74(4) 2_656 . ?
O1 V1 O19 74.15(6) 2_656 2_656 ?
O6 V1 V3 79.12(5) . 2_656 ?
O6 V1 Mo3 79.12(5) . 2_656 ?
O6 V1 V4 32.80(5) . . ?
O6 V1 V5 85.28(5) . . ?
O6 V1 O19 78.58(6) . 2_656 ?
O6 V1 O4 154.85(7) . . ?
O6 V1 O1 83.65(7) . 2_656 ?
O5 V1 V3 128.60(7) . 2_656 ?
O5 V1 Mo3 128.60(7) . 2_656 ?
O5 V1 V4 133.90(7) . . ?
O5 V1 V5 138.73(7) . . ?
O5 V1 O19 171.68(8) . 2_656 ?
O5 V1 O11 105.09(9) . . ?
O5 V1 O4 101.62(9) . . ?
O5 V1 O1 97.53(8) . 2_656 ?
O5 V1 O6 101.12(9) . . ?
V3 V5 V2 61.146(12) . . ?
V1 V5 V2 60.303(12) . . ?
V1 V5 V3 91.033(14) . . ?
O19 V5 V2 45.45(4) 2_656 . ?
O19 V5 V3 43.27(4) 2_656 . ?
O19 V5 V1 47.77(4) 2_656 . ?
O10 V5 V2 31.85(5) . . ?
O10 V5 V3 78.93(5) . . ?
O10 V5 V1 83.49(5) . . ?
O10 V5 O19 76.93(6) . 2_656 ?
O10 V5 O9 83.68(7) . . ?
O11 V5 V2 81.14(5) . . ?
O11 V5 V3 124.03(5) . . ?
O11 V5 V1 33.01(5) . . ?
O11 V5 O19 80.77(6) . 2_656 ?
O11 V5 O10 90.11(7) . . ?
O11 V5 O9 154.80(7) . . ?
O11 V5 O12 90.97(7) . . ?
O9 V5 V2 80.78(5) . . ?
O9 V5 V3 30.77(4) . . ?
O9 V5 V1 121.81(5) . . ?
O9 V5 O19 74.04(6) . 2_656 ?
O12 V5 V2 122.54(5) . . ?
O12 V5 V3 78.54(5) . . ?
O12 V5 V1 83.09(5) . . ?
O12 V5 O19 77.09(6) . 2_656 ?
O12 V5 O10 153.47(7) . . ?
O12 V5 O9 84.13(7) . . ?
O13 V5 V2 135.16(7) . . ?
O13 V5 V3 131.36(7) . . ?
O13 V5 V1 137.59(7) . . ?
O13 V5 O19 174.60(8) . 2_656 ?
O13 V5 O10 103.34(9) . . ?
O13 V5 O11 104.61(9) . . ?
O13 V5 O9 100.59(8) . . ?
O13 V5 O12 102.01(9) . . ?
V2 O2 V4 100.99(7) . 2_656 ?
V2 O2 Mo4 100.99(7) . 2_656 ?
V3 O2 V2 107.14(7) . . ?
V3 O2 V4 107.23(7) . 2_656 ?
V3 O2 Mo4 107.23(7) . 2_656 ?
Mo4 O2 V4 0.0 2_656 2_656 ?
V2 O19 Mo2 0.00(2) 2_656 2_656 ?
V2 O19 V4 169.14(8) 2_656 2_656 ?
V2 O19 Mo4 169.14(8) 2_656 2_656 ?
V2 O19 V1 86.86(5) 2_656 2_656 ?
V2 O19 Mo1 86.86(5) 2_656 2_656 ?
V2 O19 V5 85.53(5) 2_656 2_656 ?
V2 O19 Mo5 85.53(5) 2_656 2_656 ?
Mo2 O19 V4 169.14(8) 2_656 2_656 ?
Mo2 O19 Mo4 169.14(8) 2_656 2_656 ?
Mo2 O19 V1 86.86(5) 2_656 2_656 ?
Mo2 O19 Mo1 86.86(5) 2_656 2_656 ?
Mo2 O19 V5 85.53(5) 2_656 2_656 ?
Mo2 O19 Mo5 85.53(5) 2_656 2_656 ?
V3 O19 V2 94.27(6) . 2_656 ?
V3 O19 V2 93.08(5) 2_656 2_656 ?
V3 O19 Mo2 93.08(5) 2_656 2_656 ?
V3 O19 Mo2 94.27(6) . 2_656 ?
V3 O19 V3 101.48(6) . 2_656 ?
V3 O19 Mo3 101.5 . 2_656 ?
V3 O19 V4 93.60(6) . 2_656 ?
V3 O19 V4 92.67(6) 2_656 2_656 ?
V3 O19 Mo4 92.67(6) 2_656 2_656 ?
V3 O19 Mo4 93.60(6) . 2_656 ?
V3 O19 V1 169.76(8) 2_656 2_656 ?
V3 O19 V1 88.73(5) . 2_656 ?
V3 O19 Mo1 88.73(5) . 2_656 ?
V3 O19 Mo1 169.76(8) 2_656 2_656 ?
V3 O19 V5 87.14(5) 2_656 2_656 ?
V3 O19 V5 171.37(7) . 2_656 ?
V3 O19 Mo5 171.37(7) . 2_656 ?
V3 O19 Mo5 87.14(5) 2_656 2_656 ?
Mo3 O19 V2 93.08(5) 2_656 2_656 ?
Mo3 O19 Mo2 93.08(5) 2_656 2_656 ?
Mo3 O19 V3 0.0 2_656 2_656 ?
Mo3 O19 V4 92.67(6) 2_656 2_656 ?
Mo3 O19 Mo4 92.67(6) 2_656 2_656 ?
Mo3 O19 V1 169.76(8) 2_656 2_656 ?
Mo3 O19 Mo1 169.76(8) 2_656 2_656 ?
Mo3 O19 V5 87.14(5) 2_656 2_656 ?
Mo3 O19 Mo5 87.14(5) 2_656 2_656 ?
V4 O19 V1 85.85(5) 2_656 2_656 ?
V4 O19 Mo1 85.85(5) 2_656 2_656 ?
V4 O19 V5 85.57(5) 2_656 2_656 ?
V4 O19 Mo5 85.57(5) 2_656 2_656 ?
Mo4 O19 V4 0.0 2_656 2_656 ?
Mo4 O19 V1 85.85(5) 2_656 2_656 ?
Mo4 O19 Mo1 85.85(5) 2_656 2_656 ?
Mo4 O19 V5 85.57(5) 2_656 2_656 ?
Mo4 O19 Mo5 85.57(5) 2_656 2_656 ?
V1 O19 V5 82.64(5) 2_656 2_656 ?
V1 O19 Mo5 82.64(5) 2_656 2_656 ?
Mo1 O19 V1 0.0 2_656 2_656 ?
Mo1 O19 V5 82.64(5) 2_656 2_656 ?
Mo1 O19 Mo5 82.64(5) 2_656 2_656 ?
Mo5 O19 V5 0.0 2_656 2_656 ?
Mo2 O8 V2 0.0 2_656 2_656 ?
V3 O8 V2 107.00(7) . 2_656 ?
V3 O8 Mo2 107.00(7) . 2_656 ?
V3 O8 V4 107.98(7) . . ?
V4 O8 V2 99.97(7) . 2_656 ?
V4 O8 Mo2 99.97(7) . 2_656 ?
V2 O10 V5 114.51(8) . . ?
V1 O11 V5 113.35(8) . . ?
V3 O9 V5 111.67(8) . . ?
V2 O4 V1 113.70(8) . . ?
V3 O1 V1 109.58(8) . 2_656 ?
V3 O1 Mo1 109.58(8) . 2_656 ?
Mo1 O1 V1 0.0 2_656 2_656 ?
V4 O6 V1 113.29(8) . . ?
V4 O12 V5 115.42(8) . . ?
Li1 O17 Li1 94.59(18) . 2_575 ?
Li1 O17 H17A 114(3) 2_575 . ?
Li1 O17 H17A 109(3) . . ?
Li1 O17 H17B 116(4) . . ?
Li1 O17 H17B 90(4) 2_575 . ?
H17A O17 H17B 127(5) . . ?
H18A O18 H18B 120.0 . . ?
Li1 O18 H18A 120.0 . . ?
Li1 O18 H18B 120.0 . . ?
H16A O16 H16B 104.5 . . ?
Li1 O16 H16A 125.5 . . ?
Li1 O16 H16B 129.4 . . ?
H15A O15 H15B 126.7 . . ?
Li1 O15 H15A 109.6 . . ?
Li1 O15 H15B 121(4) . . ?
H14A O14 H14B 104.5 . . ?
Li1 O14 H14A 126.6 . . ?
Li1 O14 H14B 128.8 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2A N2 H2D 109.5 . . ?
H2B N2 H2C 109.5 . . ?
H2B N2 H2D 109.5 . . ?
H2C N2 H2D 109.4 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1A N1 H1D 109.5 . . ?
H1B N1 H1C 109.5 . . ?
H1B N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
O17 Li1 O17 85.41(17) . 2_575 ?
O17 Li1 Li1 42.16(12) 2_575 2_575 ?
O17 Li1 Li1 43.25(12) . 2_575 ?
O18 Li1 O17 97.15(19) . 2_575 ?
O18 Li1 O17 91.17(19) . . ?
O18 Li1 O16 87.37(18) . . ?
O18 Li1 O15 93.88(19) . . ?
O18 Li1 O14 175.4(3) . . ?
O18 Li1 Li1 95.7(2) . 2_575 ?
O16 Li1 O17 98.2(2) . . ?
O16 Li1 O17 174.2(2) . 2_575 ?
O16 Li1 O15 88.28(19) . . ?
O16 Li1 O14 89.93(19) . . ?
O16 Li1 Li1 141.3(3) . 2_575 ?
O15 Li1 O17 171.9(2) . . ?
O15 Li1 O17 87.73(18) . 2_575 ?
O15 Li1 Li1 129.8(3) . 2_575 ?
O14 Li1 O17 85.57(18) . . ?
O14 Li1 O17 85.79(17) . 2_575 ?
O14 Li1 O15 89.72(19) . . ?
O14 Li1 Li1 84.12(19) . 2_575 ?

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
V2 V4 O6 V1 -85.59(9) 2_656 . . . ?
V2 V4 O12 V5 83.46(10) 2_656 . . . ?
V2 V5 O11 V1 47.12(7) . . . . ?
V2 V5 O12 V4 -7.95(11) . . . . ?
Mo2 V4 O6 V1 -85.59(9) 2_656 . . . ?
Mo2 V4 O12 V5 83.46(10) 2_656 . . . ?
V3 V1 O11 V5 -1.56(12) 2_656 . . . ?
V3 V1 O4 V2 -54.73(7) 2_656 . . . ?
V3 V1 O6 V4 53.98(7) 2_656 . . . ?
V3 V5 O10 V2 51.91(7) . . . . ?
V3 V5 O11 V1 1.12(12) . . . . ?
V3 V5 O12 V4 -52.44(7) . . . . ?
Mo3 V1 O11 V5 -1.56(12) 2_656 . . . ?
Mo3 V1 O4 V2 -54.73(7) 2_656 . . . ?
Mo3 V1 O6 V4 53.98(7) 2_656 . . . ?
V4 V2 O10 V5 -83.89(9) 2_656 . . . ?
V4 V2 O4 V1 86.11(9) 2_656 . . . ?
V4 V1 O11 V5 45.70(8) . . . . ?
V4 V1 O4 V2 -10.52(11) . . . . ?
Mo4 V2 O10 V5 -83.89(9) 2_656 . . . ?
Mo4 V2 O4 V1 86.11(9) 2_656 . . . ?
V1 V2 O10 V5 39.84(7) . . . . ?
V1 V3 O9 V5 179.35(3) 2_656 . . . ?
V1 V3 O1 Mo1 0.0 2_656 . . 2_656 ?
V1 V4 O12 V5 -39.71(8) . . . . ?
V1 V5 O10 V2 -40.43(8) . . . . ?
V1 V5 O12 V4 40.03(8) . . . . ?
Mo1 V3 O9 V5 179.35(3) 2_656 . . . ?
Mo1 V3 O1 V1 0.0 2_656 . . 2_656 ?
V5 V2 O4 V1 -38.48(7) . . . . ?
V5 V3 O1 V1 -179.49(3) . . . 2_656 ?
V5 V3 O1 Mo1 -179.49(3) . . . 2_656 ?
V5 V1 O4 V2 39.11(7) . . . . ?
V5 V1 O6 V4 -39.66(8) . . . . ?
O2 V2 O10 V5 -84.06(9) . . . . ?
O2 V2 O4 V1 34.4(2) . . . . ?
O2 V3 O9 V5 80.81(8) . . . . ?
O2 V3 O1 V1 -80.06(8) . . . 2_656 ?
O2 V3 O1 Mo1 -80.06(8) . . . 2_656 ?
O2 V4 O6 V1 -85.68(9) 2_656 . . . ?
O2 V4 O12 V5 28.9(2) 2_656 . . . ?
O19 V2 O10 V5 -7.98(8) 2_656 . . . ?
O19 V2 O4 V1 10.82(8) 2_656 . . . ?
O19 V3 O9 V5 0.83(8) 2_656 . . . ?
O19 V3 O9 V5 2.1(3) . . . . ?
O19 V3 O1 V1 0.47(8) . . . 2_656 ?
O19 V3 O1 V1 -1.0(3) 2_656 . . 2_656 ?
O19 V3 O1 Mo1 0.47(8) . . . 2_656 ?
O19 V3 O1 Mo1 -1.0(3) 2_656 . . 2_656 ?
O19 V4 O6 V1 -10.16(8) 2_656 . . . ?
O19 V4 O12 V5 8.44(8) 2_656 . . . ?
O19 V1 O11 V5 -1.09(8) 2_656 . . . ?
O19 V1 O4 V2 -10.62(8) 2_656 . . . ?
O19 V1 O6 V4 10.03(8) 2_656 . . . ?
O19 V5 O10 V2 7.66(8) 2_656 . . . ?
O19 V5 O11 V1 1.06(8) 2_656 . . . ?
O19 V5 O12 V4 -8.14(8) 2_656 . . . ?
O8 V2 O10 V5 -28.1(2) 2_656 . . . ?
O8 V2 O4 V1 85.99(9) 2_656 . . . ?
O8 V3 O9 V5 -79.51(9) . . . . ?
O8 V3 O1 V1 81.01(8) . . . 2_656 ?
O8 V3 O1 Mo1 81.01(8) . . . 2_656 ?
O8 V4 O6 V1 -31.0(2) . . . . ?
O8 V4 O12 V5 84.14(9) . . . . ?
O10 V2 O4 V1 -70.38(9) . . . . ?
O10 V5 O11 V1 77.80(9) . . . . ?
O10 V5 O12 V4 -20.1(2) . . . . ?
O11 V1 O4 V2 72.10(9) . . . . ?
O11 V1 O6 V4 -72.47(10) . . . . ?
O11 V5 O10 V2 -72.84(9) . . . . ?
O11 V5 O12 V4 72.15(10) . . . . ?
O9 V3 O1 V1 -179.10(7) . . . 2_656 ?
O9 V3 O1 Mo1 -179.10(7) . . . 2_656 ?
O9 V5 O10 V2 82.69(9) . . . . ?
O9 V5 O11 V1 2.5(2) . . . . ?
O9 V5 O12 V4 -83.07(9) . . . . ?
O4 V2 O10 V5 71.73(10) . . . . ?
O4 V1 O11 V5 -78.17(9) . . . . ?
O4 V1 O6 V4 27.1(2) . . . . ?
O1 V3 O9 V5 -179.63(7) . . . . ?
O1 V1 O11 V5 -3.3(2) 2_656 . . . ?
O1 V1 O4 V2 -85.90(9) 2_656 . . . ?
O1 V1 O6 V4 85.08(9) 2_656 . . . ?
O3 V2 O10 V5 175.38(9) . . . . ?
O3 V2 O4 V1 -175.44(9) . . . . ?
O6 V4 O12 V5 -71.56(10) . . . . ?
O6 V1 O11 V5 77.05(9) . . . . ?
O6 V1 O4 V2 -27.8(2) . . . . ?
O12 V4 O6 V1 69.93(10) . . . . ?
O12 V5 O10 V2 19.6(2) . . . . ?
O12 V5 O11 V1 -75.69(9) . . . . ?
O13 V5 O10 V2 -177.88(9) . . . . ?
O13 V5 O11 V1 -178.37(10) . . . . ?
O13 V5 O12 V4 177.31(9) . . . . ?
O7 V4 O6 V1 175.83(9) . . . . ?
O7 V4 O12 V5 -176.69(9) . . . . ?
O5 V1 O11 V5 179.38(10) . . . . ?
O5 V1 O4 V2 177.83(10) . . . . ?
O5 V1 O6 V4 -178.46(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
