# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1449363'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H30 Mo6 N3 Na2 O34.50 Te'
_chemical_formula_weight         1445.55

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'
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'
Te Te -0.5308 1.6751 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.6485(9)
_cell_length_b                   13.9161(10)
_cell_length_c                   11.8748(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.074(2)
_cell_angle_gamma                90
_cell_volume                     1770.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11347
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      27.513

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.711
_exptl_crystal_F_000             1377
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    3.011
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            11343
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7180
_reflns_number_gt                7068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0252P)²+1.4531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.00369(17)
_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   0.003(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7180
_refine_ls_number_parameters     480
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0526
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_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
Te1 Te -0.66498(3) 0.62191(3) -0.65447(3) 0.01356(9) Uani 1 1 d . . . . .
Mo1 Mo -0.53644(4) 0.54120(4) -0.33770(4) 0.01478(11) Uani 1 1 d . . . . .
Mo2 Mo -0.87069(4) 0.57211(4) -0.49486(4) 0.01442(10) Uani 1 1 d . . . . .
Mo3 Mo -0.99847(5) 0.57890(4) -0.80115(4) 0.01600(11) Uani 1 1 d . . . . .
Mo4 Mo -0.80150(4) 0.55788(3) -0.97260(4) 0.01410(11) Uani 1 1 d . . . . .
Mo5 Mo -0.49272(4) 0.53157(4) -0.82991(4) 0.01451(10) Uani 1 1 d . . . . .
Mo6 Mo -0.35543(4) 0.53060(4) -0.49751(4) 0.01562(11) Uani 1 1 d . . . . .
Na1 Na -0.6819(3) 0.7882(2) -0.3483(2) 0.0283(6) Uani 1 1 d . . . . .
Na2 Na -0.3014(3) 0.7200(2) -0.8627(3) 0.0339(6) Uani 1 1 d . . . . .
O1 O -0.8084(3) 0.5616(3) -0.6536(3) 0.0149(8) Uani 1 1 d . . . . .
O2 O -0.6607(3) 0.5483(3) -0.7834(3) 0.0170(8) Uani 1 1 d . . . . .
O3 O -0.5578(3) 0.5414(3) -0.5335(3) 0.0158(8) Uani 1 1 d . . . . .
O4 O -0.6950(3) 0.6023(3) -0.4085(3) 0.0165(8) Uani 1 1 d . . . . .
O5 O -1.0185(4) 0.5791(3) -0.6448(3) 0.0206(9) Uani 1 1 d . . . . .
O6 O -0.9004(4) 0.6143(3) -0.8926(3) 0.0184(8) Uani 1 1 d . . . . .
O7 O -0.6385(3) 0.5361(3) -0.9802(3) 0.0173(8) Uani 1 1 d . . . . .
O8 O -0.4160(4) 0.5756(3) -0.6632(3) 0.0202(9) Uani 1 1 d . . . . .
O9 O -0.3729(4) 0.5277(3) -0.3411(3) 0.0198(8) Uani 1 1 d . . . . .
O10 O -0.4939(4) 0.5638(4) -0.1853(4) 0.0289(10) Uani 1 1 d . . . . .
O11 O -0.5840(4) 0.4241(3) -0.3503(4) 0.0251(10) Uani 1 1 d . . . . .
O12 O -0.9308(4) 0.6053(4) -0.3908(4) 0.0253(10) Uani 1 1 d . . . . .
O13 O -0.8585(4) 0.4506(3) -0.4784(4) 0.0255(10) Uani 1 1 d . . . . .
O14 O -1.1427(4) 0.6202(5) -0.8944(4) 0.0379(13) Uani 1 1 d . . . . .
O15 O -1.0078(5) 0.4586(4) -0.8278(4) 0.0316(12) Uani 1 1 d . . . . .
O16 O -0.8478(4) 0.4408(3) -0.9774(4) 0.0277(10) Uani 1 1 d . . . . .
O17 O -0.8785(4) 0.5972(3) -1.1196(4) 0.0247(10) Uani 1 1 d . . . . .
O18 O -0.4827(4) 0.4104(3) -0.8033(4) 0.0244(10) Uani 1 1 d . . . . .
O19 O -0.3774(4) 0.5513(3) -0.8823(4) 0.0237(9) Uani 1 1 d . . . . .
O20 O -0.2019(4) 0.5589(4) -0.4461(4) 0.0278(10) Uani 1 1 d . . . . .
O21 O -0.3580(4) 0.4094(3) -0.5249(4) 0.0237(10) Uani 1 1 d . . . . .
O22 O -0.8580(4) 0.7301(3) -0.5392(4) 0.0247(10) Uani 1 1 d . . . . .
O23 O -0.5170(4) 0.6997(3) -0.8564(4) 0.0235(10) Uani 1 1 d . . . . .
O24 O -0.9568(5) 0.7397(3) -0.7441(4) 0.0335(12) Uani 1 1 d . . . . .
O25 O -0.7254(4) 0.7141(3) -0.9328(4) 0.0234(9) Uani 1 1 d . . . . .
O26 O -0.3791(4) 0.6945(3) -0.4712(4) 0.0243(10) Uani 1 1 d . . . . .
O27 O -0.4878(4) 0.7023(3) -0.3527(4) 0.0235(10) Uani 1 1 d . . . . .
C1 C -0.9195(6) 0.7739(4) -0.6380(5) 0.0209(12) Uani 1 1 d . . . . .
C2 C -0.9523(6) 0.8755(4) -0.6209(6) 0.0239(13) Uani 1 1 d . . . . .
H2A H -1.0100 0.8749 -0.5801 0.029 Uiso 1 1 calc R U . . .
H2B H -0.8772 0.9085 -0.5678 0.029 Uiso 1 1 calc R U . . .
C3 C -0.6178(6) 0.7451(4) -0.9089(5) 0.0183(12) Uani 1 1 d . . . . .
C4 C -0.6061(7) 0.8484(5) -0.9463(6) 0.0268(14) Uani 1 1 d . . . . .
H4A H -0.5704 0.8878 -0.8734 0.032 Uiso 1 1 calc R U . . .
H4B H -0.5497 0.8500 -0.9885 0.032 Uiso 1 1 calc R U . . .
C5 C -0.4097(5) 0.7337(4) -0.3922(5) 0.0178(11) Uani 1 1 d . . . . .
C6 C -0.3447(6) 0.8266(5) -0.3383(6) 0.0255(14) Uani 1 1 d . . . . .
H6A H -0.4066 0.8766 -0.3520 0.031 Uiso 1 1 calc R U . . .
H6B H -0.3005 0.8188 -0.2506 0.031 Uiso 1 1 calc R U . . .
N1 N -1.0097(6) 0.9304(4) -0.7378(5) 0.0342(14) Uani 1 1 d . . . . .
H1A H -1.0269 0.9899 -0.7218 0.051 Uiso 1 1 calc R U . . .
H1B H -0.9565 0.9326 -0.7749 0.051 Uiso 1 1 calc R U . . .
H1C H -1.0797 0.9014 -0.7864 0.051 Uiso 1 1 calc R U . . .
N2 N -0.7275(6) 0.8890(5) -1.0267(6) 0.0359(15) Uani 1 1 d . . . . .
H2C H -0.7168 0.9490 -1.0464 0.054 Uiso 1 1 calc R U . . .
H2D H -0.7599 0.8537 -1.0944 0.054 Uiso 1 1 calc R U . . .
H2E H -0.7790 0.8887 -0.9877 0.054 Uiso 1 1 calc R U . . .
N3 N -0.2570(5) 0.8562(4) -0.3911(5) 0.0254(12) Uani 1 1 d . . . . .
H3A H -0.2208 0.9111 -0.3568 0.038 Uiso 1 1 calc R U . . .
H3B H -0.1989 0.8111 -0.3774 0.038 Uiso 1 1 calc R U . . .
H3C H -0.2973 0.8646 -0.4713 0.038 Uiso 1 1 calc R U . . .
O1W O -0.8372(5) 0.8858(4) -0.3113(5) 0.0429(14) Uani 1 1 d . . . . .
O2W O -0.6870(5) 0.7074(4) -0.1756(5) 0.0351(12) Uani 1 1 d . . . . .
O3W O -0.3760(7) 0.7458(5) -1.0683(5) 0.0570(18) Uani 1 1 d . . . . .
O4W O -0.2815(5) 0.8921(4) -0.8241(5) 0.0342(12) Uani 1 1 d . . . . .
O5W O -0.2072(6) 0.7157(4) -0.6485(5) 0.0423(13) Uani 1 1 d . . . . .
OW1 O 0.0277(6) 0.2585(4) 0.2983(5) 0.0468(15) Uani 1 1 d . U . . .
OW2 O 0.9903(12) 0.7784(8) 0.9443(9) 0.049(3) Uani 0.5 1 d . U P . .
OW3 O 0.8392(7) 0.4834(9) 0.8588(6) 0.091(3) Uani 1 1 d . U . . .


_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
Te1 O2 1.859(4) . ?
Te1 O3 1.863(4) . ?
Te1 O1 1.873(4) . ?
Mo1 O11 1.709(5) . ?
Mo1 O10 1.708(4) . ?
Mo1 O4 1.904(4) . ?
Mo1 O9 1.930(4) . ?
Mo1 O3 2.240(3) . ?
Mo1 O27 2.336(4) . ?
Mo1 Mo6 3.3475(7) . ?
Mo1 Na1 3.813(3) . ?
Mo2 O13 1.702(5) . ?
Mo2 O12 1.705(4) . ?
Mo2 O5 1.934(4) . ?
Mo2 O4 1.942(4) . ?
Mo2 O1 2.275(4) . ?
Mo2 O22 2.279(5) . ?
Mo2 Mo3 3.3481(7) . ?
Mo2 Na1 3.730(3) . ?
Mo3 O15 1.700(5) . ?
Mo3 O14 1.709(4) . ?
Mo3 O6 1.923(4) . ?
Mo3 O5 1.960(4) . ?
Mo3 O1 2.234(4) . ?
Mo3 O24 2.334(5) . ?
Mo4 O16 1.710(5) . ?
Mo4 O17 1.710(4) . ?
Mo4 O6 1.925(4) . ?
Mo4 O7 1.959(4) . ?
Mo4 O2 2.206(3) . ?
Mo4 O25 2.325(4) . ?
Mo4 Mo5 3.3414(7) . ?
Mo5 O19 1.710(4) . ?
Mo5 O18 1.711(5) . ?
Mo5 O7 1.923(4) . ?
Mo5 O8 1.925(4) . ?
Mo5 O2 2.244(4) . ?
Mo5 O23 2.363(4) . ?
Mo5 Na2 3.559(3) . ?
Mo6 O20 1.695(4) . ?
Mo6 O21 1.715(5) . ?
Mo6 O8 1.916(4) . ?
Mo6 O9 1.946(4) . ?
Mo6 O3 2.230(4) . ?
Mo6 O26 2.333(5) . ?
Na1 O2W 2.361(6) . ?
Na1 O21 2.424(5) 2_454 ?
Na1 O1W 2.436(6) . ?
Na1 O22 2.522(5) . ?
Na1 O27 2.576(5) . ?
Na1 O18 2.665(5) 2_454 ?
Na1 O4 2.673(5) . ?
Na2 O3W 2.277(6) . ?
Na2 O5W 2.343(6) . ?
Na2 O4W 2.433(6) . ?
Na2 O14 2.457(6) 1_655 ?
Na2 O19 2.487(5) . ?
Na2 O23 2.557(5) . ?
O14 Na2 2.457(6) 1_455 ?
O18 Na1 2.665(5) 2_444 ?
O21 Na1 2.424(5) 2_444 ?
O22 C1 1.265(7) . ?
O23 C3 1.262(7) . ?
O24 C1 1.254(8) . ?
O25 C3 1.249(7) . ?
O26 C5 1.252(7) . ?
O27 C5 1.255(7) . ?
C1 C2 1.499(8) . ?
C2 N1 1.494(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.526(8) . ?
C4 N2 1.473(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.507(8) . ?
C6 N3 1.452(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?

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
O2 Te1 O3 94.45(17) . . ?
O2 Te1 O1 93.97(17) . . ?
O3 Te1 O1 93.20(16) . . ?
O11 Mo1 O10 102.6(2) . . ?
O11 Mo1 O4 99.32(19) . . ?
O10 Mo1 O4 102.3(2) . . ?
O11 Mo1 O9 101.2(2) . . ?
O10 Mo1 O9 99.3(2) . . ?
O4 Mo1 O9 145.95(17) . . ?
O11 Mo1 O3 90.59(18) . . ?
O10 Mo1 O3 165.5(2) . . ?
O4 Mo1 O3 81.19(15) . . ?
O9 Mo1 O3 71.77(14) . . ?
O11 Mo1 O27 171.29(18) . . ?
O10 Mo1 O27 85.7(2) . . ?
O4 Mo1 O27 76.10(16) . . ?
O9 Mo1 O27 79.68(17) . . ?
O3 Mo1 O27 81.44(15) . . ?
O11 Mo1 Mo6 99.39(16) . . ?
O10 Mo1 Mo6 128.56(16) . . ?
O4 Mo1 Mo6 119.14(12) . . ?
O9 Mo1 Mo6 30.42(11) . . ?
O3 Mo1 Mo6 41.39(9) . . ?
O27 Mo1 Mo6 76.93(11) . . ?
O11 Mo1 Na1 137.07(16) . . ?
O10 Mo1 Na1 79.00(18) . . ?
O4 Mo1 Na1 40.62(12) . . ?
O9 Mo1 Na1 121.07(14) . . ?
O3 Mo1 Na1 95.58(11) . . ?
O27 Mo1 Na1 41.41(11) . . ?
Mo6 Mo1 Na1 113.04(4) . . ?
O13 Mo2 O12 103.0(2) . . ?
O13 Mo2 O5 99.2(2) . . ?
O12 Mo2 O5 100.57(19) . . ?
O13 Mo2 O4 97.5(2) . . ?
O12 Mo2 O4 101.87(19) . . ?
O5 Mo2 O4 148.08(17) . . ?
O13 Mo2 O1 89.51(19) . . ?
O12 Mo2 O1 166.62(19) . . ?
O5 Mo2 O1 72.45(15) . . ?
O4 Mo2 O1 80.74(15) . . ?
O13 Mo2 O22 167.2(2) . . ?
O12 Mo2 O22 89.3(2) . . ?
O5 Mo2 O22 81.58(18) . . ?
O4 Mo2 O22 76.29(17) . . ?
O1 Mo2 O22 78.47(16) . . ?
O13 Mo2 Mo3 97.71(16) . . ?
O12 Mo2 Mo3 130.20(15) . . ?
O5 Mo2 Mo3 30.92(12) . . ?
O4 Mo2 Mo3 119.69(12) . . ?
O1 Mo2 Mo3 41.59(9) . . ?
O22 Mo2 Mo3 76.30(11) . . ?
O13 Mo2 Na1 137.77(16) . . ?
O12 Mo2 Na1 77.17(17) . . ?
O5 Mo2 Na1 122.57(15) . . ?
O4 Mo2 Na1 43.32(12) . . ?
O1 Mo2 Na1 96.74(11) . . ?
O22 Mo2 Na1 41.43(12) . . ?
Mo3 Mo2 Na1 114.45(4) . . ?
O15 Mo3 O14 103.6(3) . . ?
O15 Mo3 O6 99.0(2) . . ?
O14 Mo3 O6 101.5(2) . . ?
O15 Mo3 O5 98.9(2) . . ?
O14 Mo3 O5 99.3(2) . . ?
O6 Mo3 O5 148.43(17) . . ?
O15 Mo3 O1 90.6(2) . . ?
O14 Mo3 O1 164.8(2) . . ?
O6 Mo3 O1 81.08(15) . . ?
O5 Mo3 O1 72.94(15) . . ?
O15 Mo3 O24 171.8(2) . . ?
O14 Mo3 O24 84.6(3) . . ?
O6 Mo3 O24 79.42(19) . . ?
O5 Mo3 O24 79.16(18) . . ?
O1 Mo3 O24 81.17(17) . . ?
O15 Mo3 Mo2 98.23(17) . . ?
O14 Mo3 Mo2 128.24(16) . . ?
O6 Mo3 Mo2 120.73(12) . . ?
O5 Mo3 Mo2 30.49(11) . . ?
O1 Mo3 Mo2 42.51(9) . . ?
O24 Mo3 Mo2 76.01(11) . . ?
O16 Mo4 O17 103.8(2) . . ?
O16 Mo4 O6 99.3(2) . . ?
O17 Mo4 O6 101.4(2) . . ?
O16 Mo4 O7 98.6(2) . . ?
O17 Mo4 O7 97.62(19) . . ?
O6 Mo4 O7 149.78(16) . . ?
O16 Mo4 O2 94.31(19) . . ?
O17 Mo4 O2 160.41(19) . . ?
O6 Mo4 O2 82.64(15) . . ?
O7 Mo4 O2 71.96(14) . . ?
O16 Mo4 O25 171.0(2) . . ?
O17 Mo4 O25 85.07(19) . . ?
O6 Mo4 O25 76.86(17) . . ?
O7 Mo4 O25 81.65(17) . . ?
O2 Mo4 O25 77.14(15) . . ?
O16 Mo4 Mo5 100.11(17) . . ?
O17 Mo4 Mo5 125.62(16) . . ?
O6 Mo4 Mo5 121.87(12) . . ?
O7 Mo4 Mo5 30.28(10) . . ?
O2 Mo4 Mo5 41.76(10) . . ?
O25 Mo4 Mo5 75.55(11) . . ?
O19 Mo5 O18 102.7(2) . . ?
O19 Mo5 O7 101.03(18) . . ?
O18 Mo5 O7 100.1(2) . . ?
O19 Mo5 O8 102.05(18) . . ?
O18 Mo5 O8 98.8(2) . . ?
O7 Mo5 O8 146.01(17) . . ?
O19 Mo5 O2 163.40(19) . . ?
O18 Mo5 O2 93.42(19) . . ?
O7 Mo5 O2 71.73(14) . . ?
O8 Mo5 O2 79.18(15) . . ?
O19 Mo5 O23 82.09(19) . . ?
O18 Mo5 O23 175.06(19) . . ?
O7 Mo5 O23 80.08(17) . . ?
O8 Mo5 O23 78.77(18) . . ?
O2 Mo5 O23 81.93(15) . . ?
O19 Mo5 Mo4 129.87(14) . . ?
O18 Mo5 Mo4 100.58(15) . . ?
O7 Mo5 Mo4 30.90(11) . . ?
O8 Mo5 Mo4 117.41(12) . . ?
O2 Mo5 Mo4 40.90(9) . . ?
O23 Mo5 Mo4 77.00(11) . . ?
O19 Mo5 Na2 39.37(16) . . ?
O18 Mo5 Na2 138.22(16) . . ?
O7 Mo5 Na2 103.74(13) . . ?
O8 Mo5 Na2 79.62(14) . . ?
O2 Mo5 Na2 126.45(12) . . ?
O23 Mo5 Na2 45.85(12) . . ?
Mo4 Mo5 Na2 117.35(5) . . ?
O20 Mo6 O21 103.5(2) . . ?
O20 Mo6 O8 101.9(2) . . ?
O21 Mo6 O8 98.9(2) . . ?
O20 Mo6 O9 98.73(19) . . ?
O21 Mo6 O9 99.2(2) . . ?
O8 Mo6 O9 148.46(17) . . ?
O20 Mo6 O3 160.2(2) . . ?
O21 Mo6 O3 95.27(19) . . ?
O8 Mo6 O3 81.08(15) . . ?
O9 Mo6 O3 71.72(14) . . ?
O20 Mo6 O26 83.6(2) . . ?
O21 Mo6 O26 172.86(19) . . ?
O8 Mo6 O26 78.63(18) . . ?
O9 Mo6 O26 80.24(17) . . ?
O3 Mo6 O26 77.77(16) . . ?
O20 Mo6 Mo1 126.60(16) . . ?
O21 Mo6 Mo1 100.54(16) . . ?
O8 Mo6 Mo1 120.50(12) . . ?
O9 Mo6 Mo1 30.15(11) . . ?
O3 Mo6 Mo1 41.61(9) . . ?
O26 Mo6 Mo1 75.38(11) . . ?
O2W Na1 O21 161.4(2) . 2_454 ?
O2W Na1 O1W 80.5(2) . . ?
O21 Na1 O1W 93.5(2) 2_454 . ?
O2W Na1 O22 109.8(2) . . ?
O21 Na1 O22 87.20(17) 2_454 . ?
O1W Na1 O22 86.61(19) . . ?
O2W Na1 O27 96.73(19) . . ?
O21 Na1 O27 85.83(17) 2_454 . ?
O1W Na1 O27 169.2(2) . . ?
O22 Na1 O27 104.13(17) . . ?
O2W Na1 O18 88.49(18) . 2_454 ?
O21 Na1 O18 73.35(17) 2_454 2_454 ?
O1W Na1 O18 84.90(19) . 2_454 ?
O22 Na1 O18 158.21(18) . 2_454 ?
O27 Na1 O18 84.55(16) . 2_454 ?
O2W Na1 O4 75.68(17) . . ?
O21 Na1 O4 120.81(17) 2_454 . ?
O1W Na1 O4 128.3(2) . . ?
O22 Na1 O4 60.51(14) . . ?
O27 Na1 O4 60.25(14) . . ?
O18 Na1 O4 138.49(17) 2_454 . ?
O2W Na1 Mo2 79.04(15) . . ?
O21 Na1 Mo2 119.52(14) 2_454 . ?
O1W Na1 Mo2 100.95(17) . . ?
O22 Na1 Mo2 36.73(11) . . ?
O27 Na1 Mo2 88.73(12) . . ?
O18 Na1 Mo2 165.06(14) 2_454 . ?
O4 Na1 Mo2 29.90(9) . . ?
O2W Na1 Mo1 72.76(15) . . ?
O21 Na1 Mo1 117.19(14) 2_454 . ?
O1W Na1 Mo1 148.06(19) . . ?
O22 Na1 Mo1 86.26(12) . . ?
O27 Na1 Mo1 36.86(10) . . ?
O18 Na1 Mo1 111.11(13) 2_454 . ?
O4 Na1 Mo1 27.64(8) . . ?
Mo2 Na1 Mo1 57.41(4) . . ?
O3W Na2 O5W 171.0(3) . . ?
O3W Na2 O4W 90.9(2) . . ?
O5W Na2 O4W 81.4(2) . . ?
O3W Na2 O14 85.3(2) . 1_655 ?
O5W Na2 O14 95.3(2) . 1_655 ?
O4W Na2 O14 124.3(2) . 1_655 ?
O3W Na2 O19 94.4(2) . . ?
O5W Na2 O19 94.4(2) . . ?
O4W Na2 O19 162.0(2) . . ?
O14 Na2 O19 73.36(19) 1_655 . ?
O3W Na2 O23 94.7(2) . . ?
O5W Na2 O23 90.8(2) . . ?
O4W Na2 O23 97.2(2) . . ?
O14 Na2 O23 138.5(2) 1_655 . ?
O19 Na2 O23 65.24(16) . . ?
O3W Na2 Mo5 104.0(2) . . ?
O5W Na2 Mo5 84.82(17) . . ?
O4W Na2 Mo5 136.24(17) . . ?
O14 Na2 Mo5 98.13(17) 1_655 . ?
O19 Na2 Mo5 25.86(10) . . ?
O23 Na2 Mo5 41.54(11) . . ?
Te1 O1 Mo3 123.99(19) . . ?
Te1 O1 Mo2 123.40(18) . . ?
Mo3 O1 Mo2 95.90(14) . . ?
Te1 O2 Mo4 123.80(19) . . ?
Te1 O2 Mo5 124.56(19) . . ?
Mo4 O2 Mo5 97.34(14) . . ?
Te1 O3 Mo6 121.82(19) . . ?
Te1 O3 Mo1 124.73(19) . . ?
Mo6 O3 Mo1 96.99(13) . . ?
Mo1 O4 Mo2 140.9(2) . . ?
Mo1 O4 Na1 111.74(17) . . ?
Mo2 O4 Na1 106.79(17) . . ?
Mo2 O5 Mo3 118.6(2) . . ?
Mo4 O6 Mo3 141.0(3) . . ?
Mo5 O7 Mo4 118.82(18) . . ?
Mo6 O8 Mo5 142.0(3) . . ?
Mo1 O9 Mo6 119.43(18) . . ?
Mo3 O14 Na2 134.3(3) . 1_455 ?
Mo5 O18 Na1 137.1(2) . 2_444 ?
Mo5 O19 Na2 114.8(2) . . ?
Mo6 O21 Na1 143.9(3) . 2_444 ?
C1 O22 Mo2 127.9(4) . . ?
C1 O22 Na1 130.1(4) . . ?
Mo2 O22 Na1 101.84(17) . . ?
C3 O23 Mo5 127.0(4) . . ?
C3 O23 Na2 131.7(4) . . ?
Mo5 O23 Na2 92.61(17) . . ?
C1 O24 Mo3 127.3(4) . . ?
C3 O25 Mo4 129.7(4) . . ?
C5 O26 Mo6 127.6(4) . . ?
C5 O27 Mo1 126.6(4) . . ?
C5 O27 Na1 128.0(4) . . ?
Mo1 O27 Na1 101.74(17) . . ?
O24 C1 O22 126.6(6) . . ?
O24 C1 C2 119.2(6) . . ?
O22 C1 C2 114.2(5) . . ?
N1 C2 C1 113.7(5) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
O25 C3 O23 126.6(6) . . ?
O25 C3 C4 117.1(6) . . ?
O23 C3 C4 116.3(6) . . ?
N2 C4 C3 112.2(6) . . ?
N2 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
O27 C5 O26 126.1(6) . . ?
O27 C5 C6 117.2(5) . . ?
O26 C5 C6 116.6(5) . . ?
N3 C6 C5 112.5(5) . . ?
N3 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N3 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N2 H2C 109.5 . . ?
C4 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C4 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C6 N3 H3A 109.5 . . ?
C6 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C6 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?

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
O2 Te1 O1 Mo3 -69.7(2) . . . . ?
O3 Te1 O1 Mo3 -164.4(2) . . . . ?
O2 Te1 O1 Mo2 163.9(2) . . . . ?
O3 Te1 O1 Mo2 69.2(2) . . . . ?
O3 Te1 O2 Mo4 161.2(2) . . . . ?
O1 Te1 O2 Mo4 67.7(2) . . . . ?
O3 Te1 O2 Mo5 -68.4(2) . . . . ?
O1 Te1 O2 Mo5 -161.9(2) . . . . ?
O2 Te1 O3 Mo6 70.1(2) . . . . ?
O1 Te1 O3 Mo6 164.4(2) . . . . ?
O2 Te1 O3 Mo1 -162.7(2) . . . . ?
O1 Te1 O3 Mo1 -68.4(2) . . . . ?
O15 Mo3 O14 Na2 127.6(4) . . . 1_455 ?
O6 Mo3 O14 Na2 -130.1(4) . . . 1_455 ?
O5 Mo3 O14 Na2 25.9(5) . . . 1_455 ?
O1 Mo3 O14 Na2 -31.9(11) . . . 1_455 ?
O24 Mo3 O14 Na2 -52.1(4) . . . 1_455 ?
Mo2 Mo3 O14 Na2 15.3(6) . . . 1_455 ?
O19 Mo5 O18 Na1 65.8(4) . . . 2_444 ?
O7 Mo5 O18 Na1 169.7(3) . . . 2_444 ?
O8 Mo5 O18 Na1 -38.7(4) . . . 2_444 ?
O2 Mo5 O18 Na1 -118.3(3) . . . 2_444 ?
Mo4 Mo5 O18 Na1 -158.9(3) . . . 2_444 ?
Na2 Mo5 O18 Na1 45.5(5) . . . 2_444 ?
O18 Mo5 O19 Na2 -158.6(2) . . . . ?
O7 Mo5 O19 Na2 98.3(2) . . . . ?
O8 Mo5 O19 Na2 -56.6(2) . . . . ?
O2 Mo5 O19 Na2 35.9(7) . . . . ?
O23 Mo5 O19 Na2 20.1(2) . . . . ?
Mo4 Mo5 O19 Na2 85.7(2) . . . . ?
O20 Mo6 O21 Na1 -65.6(4) . . . 2_444 ?
O8 Mo6 O21 Na1 38.9(4) . . . 2_444 ?
O9 Mo6 O21 Na1 -167.0(4) . . . 2_444 ?
O3 Mo6 O21 Na1 120.7(4) . . . 2_444 ?
Mo1 Mo6 O21 Na1 162.4(4) . . . 2_444 ?
Mo3 O24 C1 O22 25.6(10) . . . . ?
Mo3 O24 C1 C2 -152.1(5) . . . . ?
Mo2 O22 C1 O24 -33.6(10) . . . . ?
Na1 O22 C1 O24 141.5(6) . . . . ?
Mo2 O22 C1 C2 144.2(5) . . . . ?
Na1 O22 C1 C2 -40.7(8) . . . . ?
O24 C1 C2 N1 -9.7(9) . . . . ?
O22 C1 C2 N1 172.3(6) . . . . ?
Mo4 O25 C3 O23 -28.9(9) . . . . ?
Mo4 O25 C3 C4 151.2(4) . . . . ?
Mo5 O23 C3 O25 17.1(9) . . . . ?
Na2 O23 C3 O25 155.4(5) . . . . ?
Mo5 O23 C3 C4 -163.0(4) . . . . ?
Na2 O23 C3 C4 -24.8(8) . . . . ?
O25 C3 C4 N2 -11.0(8) . . . . ?
O23 C3 C4 N2 169.2(6) . . . . ?
Mo1 O27 C5 O26 29.6(9) . . . . ?
Na1 O27 C5 O26 -124.9(6) . . . . ?
Mo1 O27 C5 C6 -149.3(4) . . . . ?
Na1 O27 C5 C6 56.2(7) . . . . ?
Mo6 O26 C5 O27 -37.3(9) . . . . ?
Mo6 O26 C5 C6 141.6(5) . . . . ?
O27 C5 C6 N3 -179.8(5) . . . . ?
O26 C5 C6 N3 1.2(8) . . . . ?

_refine_diff_density_max         1.328
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.118

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1449364'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H30 Mo6 N3 Na2 O34.50 Te'
_chemical_formula_weight         1445.55

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'
Na Na 0.0362 0.0249 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.6541(2)
_cell_length_b                   13.9037(3)
_cell_length_c                   11.8748(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.1610(10)
_cell_angle_gamma                90
_cell_volume                     1769.05(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10305
_cell_measurement_theta_min      1.865
_cell_measurement_theta_max      27.491

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_F_000             1378
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    3.014
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            10305
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.882
_reflns_number_total             6982
_reflns_number_gt                6848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_max     0.711
_reflns_Friedel_fraction_full    0.754

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0325P)²+0.8123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.0077(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2648 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6982
_refine_ls_number_parameters     479
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.025
_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
Te1 Te 0.83515(3) 0.64519(3) 0.84558(3) 0.01327(10) Uani 1 1 d . . . . .
Mo6 Mo 0.96383(5) 0.72602(4) 1.16265(5) 0.01450(12) Uani 1 1 d . . . . .
Mo5 Mo 0.50141(5) 0.68844(4) 0.69864(5) 0.01576(13) Uani 1 1 d . . . . .
Mo4 Mo 0.62930(5) 0.69508(4) 1.00521(5) 0.01427(12) Uani 1 1 d . . . . .
Mo3 Mo 0.69846(5) 0.70931(4) 0.52733(5) 0.01385(13) Uani 1 1 d . . . . .
Mo2 Mo 1.00742(5) 0.73549(4) 0.67020(5) 0.01411(12) Uani 1 1 d . . . . .
Mo1 Mo 1.14481(5) 0.73659(5) 1.00292(5) 0.01528(12) Uani 1 1 d . . . . .
O27 O 0.4818(4) 0.6886(4) 0.8546(4) 0.0195(10) Uani 1 1 d . U . . .
O26 O 0.9835(5) 0.5669(4) 0.6437(5) 0.0233(11) Uani 1 1 d . U . . .
O25 O 0.8052(4) 0.6646(3) 1.0926(4) 0.0172(10) Uani 1 1 d . U . . .
O24 O 1.1271(4) 0.7398(4) 1.1591(4) 0.0191(9) Uani 1 1 d . U . . .
O23 O 0.5990(4) 0.6525(4) 0.6067(4) 0.0182(9) Uani 1 1 d . U . . .
O22 O 0.6413(5) 0.5374(4) 0.9601(5) 0.0250(11) Uani 1 1 d . U . . .
O21 O 1.0846(4) 0.6906(4) 0.8366(4) 0.0198(10) Uani 1 1 d . U . . .
O20 O 0.6423(5) 0.8166(4) 1.0224(5) 0.0275(12) Uani 1 1 d . U . . .
O19 O 1.1431(5) 0.8577(4) 0.9755(5) 0.0241(11) Uani 1 1 d . U . . .
O18 O 0.8611(4) 0.7311(4) 0.5199(4) 0.0170(9) Uani 1 1 d . U . . .
O17 O 0.9424(4) 0.7255(4) 0.9665(4) 0.0161(9) Uani 1 1 d . U . . .
O16 O 0.8391(4) 0.7190(3) 0.7167(4) 0.0154(9) Uani 1 1 d . U . . .
O15 O 0.6915(4) 0.7060(4) 0.8465(4) 0.0155(9) Uani 1 1 d . U . . .
O14 O 1.1225(4) 0.7157(4) 0.6183(4) 0.0232(11) Uani 1 1 d . U . . .
O13 O 1.0186(5) 0.8570(4) 0.6982(5) 0.0240(11) Uani 1 1 d . U . . .
O12 O 0.5440(6) 0.5273(4) 0.7557(5) 0.0327(13) Uani 1 1 d . U . . .
O11 O 1.0062(5) 0.7029(5) 1.3154(4) 0.0284(11) Uani 1 1 d . U . . .
O10 O 0.3570(4) 0.6473(6) 0.6046(5) 0.0372(14) Uani 1 1 d . U . . .
O9 O 0.6213(5) 0.6698(4) 0.3796(4) 0.0250(11) Uani 1 1 d . U . . .
O8 O 1.2988(4) 0.7083(4) 1.0538(5) 0.0277(12) Uani 1 1 d . U . . .
O7 O 0.6520(5) 0.8259(4) 0.5230(5) 0.0269(12) Uani 1 1 d . U . . .
O6 O 0.7749(4) 0.5527(4) 0.5678(5) 0.0216(10) Uani 1 1 d . U . . .
O5 O 1.1215(5) 0.5726(4) 1.0292(5) 0.0243(11) Uani 1 1 d . U . . .
O4 O 0.5701(5) 0.6617(4) 1.1094(4) 0.0249(11) Uani 1 1 d . U . . .
O3 O 1.0124(5) 0.5647(4) 1.1479(5) 0.0229(11) Uani 1 1 d . U . . .
O2 O 0.9160(5) 0.8435(4) 1.1502(5) 0.0259(11) Uani 1 1 d . U . . .
C6 C 0.8829(7) 0.5217(5) 0.5916(6) 0.0182(13) Uani 1 1 d . . . . .
O1 O 0.4913(6) 0.8085(5) 0.6710(5) 0.0339(14) Uani 1 1 d . U . . .
C5 C 0.5798(6) 0.4934(5) 0.8622(6) 0.0184(13) Uani 1 1 d . . . . .
C4 C 1.0914(6) 0.5338(5) 1.1089(6) 0.0166(13) Uani 1 1 d . . . . .
C3 C 0.8935(7) 0.4184(6) 0.5541(7) 0.0275(17) Uani 1 1 d . . . . .
H3A H 0.9496 0.4165 0.5117 0.033 Uiso 1 1 calc R U . . .
H3B H 0.9294 0.3790 0.6271 0.033 Uiso 1 1 calc R U . . .
N1 N 0.7723(7) 0.3778(5) 0.4743(6) 0.0340(16) Uani 1 1 d . . . . .
H1C H 0.7829 0.3177 0.4547 0.051 Uiso 1 1 calc R U . . .
H1D H 0.7210 0.3783 0.5134 0.051 Uiso 1 1 calc R U . . .
H1E H 0.7397 0.4130 0.4064 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5476(8) 0.3922(5) 0.8799(7) 0.0265(16) Uani 1 1 d . . . . .
H2A H 0.4902 0.3928 0.9209 0.032 Uiso 1 1 calc R U . . .
H2B H 0.6229 0.3593 0.9331 0.032 Uiso 1 1 calc R U . . .
C1 C 1.1553(7) 0.4406(6) 1.1625(7) 0.0251(15) Uani 1 1 d . . . . .
H1A H 1.2002 0.4481 1.2502 0.030 Uiso 1 1 calc R U . . .
H1B H 1.0929 0.3909 1.1489 0.030 Uiso 1 1 calc R U . . .
Na1 Na 1.1820(3) 0.9791(2) 0.8479(3) 0.0272(6) Uani 1 1 d . . . . .
Na2 Na 1.1986(3) 0.5473(3) 0.6372(3) 0.0344(7) Uani 1 1 d . . . . .
O4W O 1.2182(6) 0.3750(5) 0.6763(5) 0.0339(13) Uani 1 1 d . U . . .
O3W O 1.3374(6) 0.8819(5) 0.8124(6) 0.0423(16) Uani 1 1 d . U . . .
O2W O 1.2923(6) 0.5509(5) 0.8518(6) 0.0425(15) Uani 1 1 d . U . . .
N3 N 1.2422(6) 0.4107(5) 1.1082(6) 0.0263(14) Uani 1 1 d . . . . .
H3C H 1.2782 0.3555 1.1419 0.039 Uiso 1 1 calc R U . . .
H3D H 1.2010 0.4026 1.0279 0.039 Uiso 1 1 calc R U . . .
H3E H 1.3005 0.4556 1.1217 0.039 Uiso 1 1 calc R U . . .
O1W O 1.1237(8) 0.5213(6) 0.4308(6) 0.0545(19) Uani 1 1 d . U . . .
N2 N 0.4900(6) 0.3371(5) 0.7631(6) 0.0332(16) Uani 1 1 d . . . . .
H2C H 0.4729 0.2775 0.7793 0.050 Uiso 1 1 calc R U . . .
H2D H 0.4198 0.3660 0.7145 0.050 Uiso 1 1 calc R U . . .
H2E H 0.5429 0.3349 0.7258 0.050 Uiso 1 1 calc R U . . .
O5W O 1.1863(6) 1.0597(5) 0.6766(5) 0.0354(14) Uani 1 1 d . U . . .
OW3 O 1.4719(6) 0.5086(5) 1.2010(6) 0.0428(16) Uani 1 1 d . U . . .
OW2 O 1.3396(7) 0.7854(10) 1.3603(7) 0.082(3) Uani 1 1 d . U . . .
OW1 O 0.5098(15) 0.9900(10) 0.5549(11) 0.059(4) Uani 0.5 1 d . U 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
Te1 O16 1.859(4) . ?
Te1 O17 1.860(4) . ?
Te1 O15 1.879(4) . ?
Mo6 O2 1.713(6) . ?
Mo6 O11 1.712(5) . ?
Mo6 O25 1.905(4) . ?
Mo6 O24 1.929(4) . ?
Mo6 O17 2.242(4) . ?
Mo6 O3 2.336(5) . ?
Mo5 O1 1.697(6) . ?
Mo5 O10 1.711(5) . ?
Mo5 O23 1.926(4) . ?
Mo5 O27 1.953(4) . ?
Mo5 O15 2.234(4) . ?
Mo5 O12 2.337(6) . ?
Mo4 O20 1.702(6) . ?
Mo4 O4 1.701(5) . ?
Mo4 O27 1.935(4) . ?
Mo4 O25 1.945(4) . ?
Mo4 O15 2.274(4) . ?
Mo4 O22 2.274(5) . ?
Mo3 O7 1.704(6) . ?
Mo3 O9 1.716(5) . ?
Mo3 O23 1.928(4) . ?
Mo3 O18 1.955(4) . ?
Mo3 O16 2.205(4) . ?
Mo3 O6 2.330(5) . ?
Mo2 O14 1.704(4) . ?
Mo2 O13 1.716(6) . ?
Mo2 O18 1.924(4) . ?
Mo2 O21 1.925(4) . ?
Mo2 O16 2.248(4) . ?
Mo2 O26 2.366(5) . ?
Mo2 Na2 3.557(4) . ?
Mo1 O8 1.699(5) . ?
Mo1 O19 1.714(6) . ?
Mo1 O21 1.927(4) . ?
Mo1 O24 1.945(4) . ?
Mo1 O17 2.230(4) . ?
Mo1 O5 2.331(5) . ?
O26 C6 1.257(9) . ?
O26 Na2 2.553(6) . ?
O25 Na1 2.663(6) 2_747 ?
O22 C5 1.259(8) . ?
O22 Na1 2.530(6) 2_747 ?
O19 Na1 2.426(6) . ?
O14 Na2 2.483(6) . ?
O13 Na1 2.647(6) . ?
O12 C5 1.257(9) . ?
O10 Na2 2.461(7) 1_455 ?
O6 C6 1.254(8) . ?
O5 C4 1.253(8) . ?
O3 C4 1.258(8) . ?
O3 Na1 2.577(6) 2_747 ?
C6 C3 1.523(10) . ?
C5 C2 1.492(10) . ?
C4 C1 1.506(10) . ?
C3 N1 1.469(10) . ?
C2 N2 1.493(9) . ?
C1 N3 1.458(9) . ?
Na1 O5W 2.340(6) . ?
Na1 O3W 2.426(7) . ?
Na1 O22 2.530(6) 2_757 ?
Na1 O3 2.577(6) 2_757 ?
Na1 O25 2.663(6) 2_757 ?
Na2 O1W 2.284(7) . ?
Na2 O2W 2.345(7) . ?
Na2 O4W 2.433(7) . ?
Na2 O10 2.461(7) 1_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 Te1 O17 94.45(19) . . ?
O16 Te1 O15 93.87(19) . . ?
O17 Te1 O15 93.15(19) . . ?
O2 Mo6 O11 102.6(3) . . ?
O2 Mo6 O25 99.4(2) . . ?
O11 Mo6 O25 101.8(2) . . ?
O2 Mo6 O24 101.2(2) . . ?
O11 Mo6 O24 99.6(2) . . ?
O25 Mo6 O24 146.2(2) . . ?
O2 Mo6 O17 90.8(2) . . ?
O11 Mo6 O17 165.3(2) . . ?
O25 Mo6 O17 81.51(17) . . ?
O24 Mo6 O17 71.66(16) . . ?
O2 Mo6 O3 171.4(2) . . ?
O11 Mo6 O3 85.5(3) . . ?
O25 Mo6 O3 76.08(19) . . ?
O24 Mo6 O3 79.8(2) . . ?
O17 Mo6 O3 81.40(18) . . ?
O1 Mo5 O10 103.1(3) . . ?
O1 Mo5 O23 99.1(3) . . ?
O10 Mo5 O23 101.0(2) . . ?
O1 Mo5 O27 99.0(3) . . ?
O10 Mo5 O27 99.6(2) . . ?
O23 Mo5 O27 148.5(2) . . ?
O1 Mo5 O15 91.0(3) . . ?
O10 Mo5 O15 165.0(3) . . ?
O23 Mo5 O15 81.37(17) . . ?
O27 Mo5 O15 72.80(17) . . ?
O1 Mo5 O12 172.0(3) . . ?
O10 Mo5 O12 84.9(3) . . ?
O23 Mo5 O12 79.1(2) . . ?
O27 Mo5 O12 79.5(2) . . ?
O15 Mo5 O12 81.1(2) . . ?
O20 Mo4 O4 103.1(3) . . ?
O20 Mo4 O27 99.3(3) . . ?
O4 Mo4 O27 101.1(2) . . ?
O20 Mo4 O25 97.3(2) . . ?
O4 Mo4 O25 101.3(2) . . ?
O27 Mo4 O25 148.17(19) . . ?
O20 Mo4 O15 89.5(2) . . ?
O4 Mo4 O15 166.7(2) . . ?
O27 Mo4 O15 72.19(17) . . ?
O25 Mo4 O15 81.03(17) . . ?
O20 Mo4 O22 167.1(2) . . ?
O4 Mo4 O22 89.3(2) . . ?
O27 Mo4 O22 81.5(2) . . ?
O25 Mo4 O22 76.48(19) . . ?
O15 Mo4 O22 78.48(18) . . ?
O7 Mo3 O9 104.0(3) . . ?
O7 Mo3 O23 99.2(2) . . ?
O9 Mo3 O23 101.2(2) . . ?
O7 Mo3 O18 98.8(2) . . ?
O9 Mo3 O18 97.6(2) . . ?
O23 Mo3 O18 149.94(19) . . ?
O7 Mo3 O16 94.1(2) . . ?
O9 Mo3 O16 160.4(2) . . ?
O23 Mo3 O16 82.83(17) . . ?
O18 Mo3 O16 72.01(16) . . ?
O7 Mo3 O6 170.6(2) . . ?
O9 Mo3 O6 85.2(2) . . ?
O23 Mo3 O6 76.75(19) . . ?
O18 Mo3 O6 81.70(19) . . ?
O16 Mo3 O6 77.06(18) . . ?
O14 Mo2 O13 102.6(3) . . ?
O14 Mo2 O18 101.3(2) . . ?
O13 Mo2 O18 100.5(2) . . ?
O14 Mo2 O21 101.7(2) . . ?
O13 Mo2 O21 98.7(2) . . ?
O18 Mo2 O21 145.8(2) . . ?
O14 Mo2 O16 163.5(2) . . ?
O13 Mo2 O16 93.4(2) . . ?
O18 Mo2 O16 71.56(16) . . ?
O21 Mo2 O16 79.38(17) . . ?
O14 Mo2 O26 82.0(2) . . ?
O13 Mo2 O26 175.0(2) . . ?
O18 Mo2 O26 80.2(2) . . ?
O21 Mo2 O26 78.4(2) . . ?
O16 Mo2 O26 82.13(18) . . ?
O14 Mo2 Na2 39.21(19) . . ?
O13 Mo2 Na2 137.92(18) . . ?
O18 Mo2 Na2 103.87(15) . . ?
O21 Mo2 Na2 79.30(16) . . ?
O16 Mo2 Na2 126.63(14) . . ?
O26 Mo2 Na2 45.81(13) . . ?
O8 Mo1 O19 103.1(3) . . ?
O8 Mo1 O21 101.3(2) . . ?
O19 Mo1 O21 99.1(2) . . ?
O8 Mo1 O24 99.2(2) . . ?
O19 Mo1 O24 99.3(2) . . ?
O21 Mo1 O24 148.5(2) . . ?
O8 Mo1 O17 160.3(2) . . ?
O19 Mo1 O17 95.7(2) . . ?
O21 Mo1 O17 81.23(17) . . ?
O24 Mo1 O17 71.67(16) . . ?
O8 Mo1 O5 83.6(2) . . ?
O19 Mo1 O5 173.2(2) . . ?
O21 Mo1 O5 78.3(2) . . ?
O24 Mo1 O5 80.4(2) . . ?
O17 Mo1 O5 77.77(18) . . ?
Mo4 O27 Mo5 118.9(2) . . ?
C6 O26 Mo2 126.8(4) . . ?
C6 O26 Na2 131.9(5) . . ?
Mo2 O26 Na2 92.54(19) . . ?
Mo6 O25 Mo4 140.7(3) . . ?
Mo6 O25 Na1 112.0(2) . 2_747 ?
Mo4 O25 Na1 106.8(2) . 2_747 ?
Mo6 O24 Mo1 119.6(2) . . ?
Mo5 O23 Mo3 140.7(3) . . ?
C5 O22 Mo4 128.3(5) . . ?
C5 O22 Na1 130.0(5) . 2_747 ?
Mo4 O22 Na1 101.6(2) . 2_747 ?
Mo2 O21 Mo1 141.2(3) . . ?
Mo1 O19 Na1 144.2(3) . . ?
Mo2 O18 Mo3 119.0(2) . . ?
Te1 O17 Mo1 122.0(2) . . ?
Te1 O17 Mo6 124.8(2) . . ?
Mo1 O17 Mo6 96.97(15) . . ?
Te1 O16 Mo3 123.8(2) . . ?
Te1 O16 Mo2 124.4(2) . . ?
Mo3 O16 Mo2 97.27(15) . . ?
Te1 O15 Mo5 123.8(2) . . ?
Te1 O15 Mo4 123.4(2) . . ?
Mo5 O15 Mo4 95.94(16) . . ?
Mo2 O14 Na2 115.1(3) . . ?
Mo2 O13 Na1 137.8(3) . . ?
C5 O12 Mo5 126.8(5) . . ?
Mo5 O10 Na2 133.8(3) . 1_455 ?
C6 O6 Mo3 129.6(4) . . ?
C4 O5 Mo1 127.2(5) . . ?
C4 O3 Mo6 126.1(4) . . ?
C4 O3 Na1 128.7(5) . 2_747 ?
Mo6 O3 Na1 101.60(18) . 2_747 ?
O6 C6 O26 126.7(6) . . ?
O6 C6 C3 116.7(6) . . ?
O26 C6 C3 116.7(6) . . ?
O12 C5 O22 126.2(7) . . ?
O12 C5 C2 119.6(6) . . ?
O22 C5 C2 114.2(6) . . ?
O5 C4 O3 126.4(6) . . ?
O5 C4 C1 116.8(6) . . ?
O3 C4 C1 116.7(6) . . ?
N1 C3 C6 112.5(6) . . ?
C5 C2 N2 113.5(6) . . ?
N3 C1 C4 111.9(6) . . ?
O5W Na1 O3W 81.0(2) . . ?
O5W Na1 O19 161.6(3) . . ?
O3W Na1 O19 93.2(2) . . ?
O5W Na1 O22 110.0(2) . 2_757 ?
O3W Na1 O22 86.3(2) . 2_757 ?
O19 Na1 O22 86.9(2) . 2_757 ?
O5W Na1 O3 96.6(2) . 2_757 ?
O3W Na1 O3 169.3(2) . 2_757 ?
O19 Na1 O3 85.87(19) . 2_757 ?
O22 Na1 O3 104.2(2) 2_757 2_757 ?
O5W Na1 O13 88.8(2) . . ?
O3W Na1 O13 85.1(2) . . ?
O19 Na1 O13 73.2(2) . . ?
O22 Na1 O13 157.8(2) 2_757 . ?
O3 Na1 O13 84.46(18) 2_757 . ?
O5W Na1 O25 75.5(2) . 2_757 ?
O3W Na1 O25 128.2(2) . 2_757 ?
O19 Na1 O25 120.9(2) . 2_757 ?
O22 Na1 O25 60.66(17) 2_757 2_757 ?
O3 Na1 O25 60.37(16) 2_757 2_757 ?
O13 Na1 O25 138.59(19) . 2_757 ?
O1W Na2 O2W 170.9(3) . . ?
O1W Na2 O4W 91.0(3) . . ?
O2W Na2 O4W 81.1(3) . . ?
O1W Na2 O10 85.1(3) . 1_655 ?
O2W Na2 O10 95.8(2) . 1_655 ?
O4W Na2 O10 124.5(3) . 1_655 ?
O1W Na2 O14 94.6(3) . . ?
O2W Na2 O14 94.3(2) . . ?
O4W Na2 O14 161.6(2) . . ?
O10 Na2 O14 73.5(2) 1_655 . ?
O1W Na2 O26 94.8(3) . . ?
O2W Na2 O26 90.5(2) . . ?
O4W Na2 O26 96.8(2) . . ?
O10 Na2 O26 138.7(3) 1_655 . ?
O14 Na2 O26 65.26(18) . . ?
O1W Na2 Mo2 104.1(2) . . ?
O2W Na2 Mo2 84.78(19) . . ?
O4W Na2 Mo2 135.97(19) . . ?
O10 Na2 Mo2 98.2(2) 1_655 . ?
O14 Na2 Mo2 25.71(11) . . ?
O26 Na2 Mo2 41.65(13) . . ?

_refine_diff_density_max         1.216
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.160

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1449365'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H30 Mo6 N3 Na2 O34.50 Se'
_chemical_formula_weight         1396.91

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.6276(5)
_cell_length_b                   13.9826(7)
_cell_length_c                   11.8503(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.215(2)
_cell_angle_gamma                90
_cell_volume                     1770.67(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8302
_cell_measurement_theta_min      1.870
_cell_measurement_theta_max      24.996

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_F_000             1342
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    3.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            8302
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4969
_reflns_number_gt                4893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.972

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0263P)²+1.5534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0036(3)
_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   0.052(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4969
_refine_ls_number_parameters     480
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.098
_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
Se1 Se 0.83192(6) 0.31653(7) 1.34532(6) 0.01365(19) Uani 1 1 d . . . . .
Mo1 Mo 0.96299(6) 0.25061(6) 1.66390(6) 0.01595(18) Uani 1 1 d . . . . .
Mo2 Mo 0.63007(6) 0.28005(6) 1.50730(6) 0.01562(18) Uani 1 1 d . . . . .
Mo3 Mo 0.50021(6) 0.28655(6) 1.19722(6) 0.01675(19) Uani 1 1 d . . . . .
Mo4 Mo 0.69585(6) 0.26752(6) 1.02705(6) 0.01515(18) Uani 1 1 d . . . . .
Mo5 Mo 1.00823(6) 0.24037(6) 1.17100(6) 0.01560(17) Uani 1 1 d . . . . .
Mo6 Mo 1.14550(6) 0.23983(6) 1.50199(6) 0.01705(18) Uani 1 1 d . . . . .
Na1 Na 0.8185(3) 0.4956(3) 1.6499(3) 0.0293(9) Uani 1 1 d . . . . .
Na2 Na 0.1973(4) 0.4273(3) 1.1369(4) 0.0377(10) Uani 1 1 d . . . . .
O1 O 0.6971(5) 0.2683(5) 1.3468(4) 0.0164(12) Uani 1 1 d . . . . .
O2 O 0.8370(4) 0.2560(5) 1.2233(4) 0.0183(13) Uani 1 1 d . . . . .
O3 O 0.9365(4) 0.2502(5) 1.4605(4) 0.0185(13) Uani 1 1 d . . . . .
O4 O 0.8048(5) 0.3119(5) 1.5962(5) 0.0179(13) Uani 1 1 d . . . . .
O5 O 0.4840(5) 0.2852(5) 1.3549(5) 0.0206(14) Uani 1 1 d . . . . .
O6 O 0.5944(5) 0.3244(5) 1.1034(5) 0.0179(13) Uani 1 1 d . . . . .
O7 O 0.8598(4) 0.2438(5) 1.0237(4) 0.0189(12) Uani 1 1 d . . . . .
O8 O 1.0890(4) 0.2851(4) 1.3365(5) 0.0171(13) Uani 1 1 d . . . . .
O9 O 1.1240(5) 0.2354(5) 1.6560(4) 0.0213(13) Uani 1 1 d D . . . .
O10 O 0.9135(6) 0.1339(6) 1.6477(5) 0.0259(15) Uani 1 1 d . . . . .
O11 O 1.0082(6) 0.2707(6) 1.8177(5) 0.0292(16) Uani 1 1 d . . . . .
O12 O 0.6446(6) 0.1589(5) 1.5236(6) 0.0269(16) Uani 1 1 d . . . . .
O13 O 0.5686(5) 0.3115(6) 1.6108(5) 0.0281(16) Uani 1 1 d . . . . .
O14 O 0.4953(6) 0.1660(6) 1.1730(6) 0.0326(18) Uani 1 1 d . . . . .
O15 O 0.3540(5) 0.3256(7) 1.1047(5) 0.039(2) Uani 1 1 d . . . . .
O16 O 0.6507(6) 0.1509(5) 1.0254(6) 0.0282(16) Uani 1 1 d . . . . .
O17 O 0.6194(5) 0.3042(5) 0.8780(5) 0.0267(16) Uani 1 1 d . . . . .
O18 O 1.0165(6) 0.1191(5) 1.1991(6) 0.0261(16) Uani 1 1 d . . . . .
O19 O 1.1212(5) 0.2578(5) 1.1150(5) 0.0253(15) Uani 1 1 d . . . . .
O20 O 1.2996(5) 0.2650(6) 1.5572(5) 0.0300(16) Uani 1 1 d . . . . .
O21 O 1.1404(5) 0.1191(5) 1.4734(6) 0.0240(14) Uani 1 1 d . . . . .
O23 O 0.6394(6) 0.4352(5) 1.4595(6) 0.0266(15) Uani 1 1 d . . . . .
O24 O 0.5392(6) 0.4452(5) 1.2562(6) 0.0287(15) Uani 1 1 d . . . . .
O25 O 0.9826(5) 0.4069(5) 1.1435(6) 0.0243(15) Uani 1 1 d . . . . .
O26 O 0.7741(5) 0.4204(5) 1.0668(5) 0.0227(14) Uani 1 1 d . . . . .
O27 O 1.0129(5) 0.4093(5) 1.6485(6) 0.0239(15) Uani 1 1 d . . . . .
O28 O 1.1227(6) 0.4003(5) 1.5300(6) 0.0249(15) Uani 1 1 d . . . . .
C1 C 0.5781(7) 0.4793(7) 1.3606(7) 0.0190(19) Uani 1 1 d . . . . .
C2 C 0.5502(9) 0.5810(7) 1.3784(8) 0.027(2) Uani 1 1 d . . . . .
H2A H 0.6276 0.6124 1.4299 0.032 Uiso 1 1 calc R U . . .
H2B H 0.4947 0.5824 1.4216 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8808(8) 0.4516(7) 1.0921(7) 0.0198(19) Uani 1 1 d . . . . .
C4 C 0.8936(9) 0.5557(7) 1.0587(9) 0.030(2) Uani 1 1 d . . . . .
H4A H 0.9271 0.5937 1.1331 0.036 Uiso 1 1 calc R U . . .
H4B H 0.9520 0.5592 1.0188 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0910(7) 0.4407(7) 1.6067(7) 0.0207(19) Uani 1 1 d . . . . .
C6 C 1.1519(8) 0.5348(8) 1.6580(8) 0.027(2) Uani 1 1 d . . . . .
H6A H 1.0880 0.5838 1.6398 0.033 Uiso 1 1 calc R U . . .
H6B H 1.1940 0.5297 1.7466 0.033 Uiso 1 1 calc R U . . .
N1 N 0.7715(8) 0.5958(7) 0.9760(8) 0.035(2) Uani 1 1 d . . . . .
H1A H 0.7818 0.6563 0.9582 0.053 Uiso 1 1 calc R U . . .
H1B H 0.7413 0.5617 0.9071 0.053 Uiso 1 1 calc R U . . .
H1C H 0.7182 0.5937 1.0130 0.053 Uiso 1 1 calc R U . . .
N2 N 0.4912(7) 0.6366(7) 1.2611(7) 0.034(2) Uani 1 1 d . . . . .
H2C H 0.4771 0.6964 1.2782 0.050 Uiso 1 1 calc R U . . .
H2D H 0.5424 0.6371 1.2217 0.050 Uiso 1 1 calc R U . . .
H2E H 0.4191 0.6093 1.2139 0.050 Uiso 1 1 calc R U . . .
N3 N 1.2424(7) 0.5632(6) 1.6069(7) 0.0281(18) Uani 1 1 d . . . . .
H3A H 1.2766 0.6189 1.6391 0.042 Uiso 1 1 calc R U . . .
H3B H 1.3020 0.5189 1.6247 0.042 Uiso 1 1 calc R U . . .
H3C H 1.2038 0.5689 1.5258 0.042 Uiso 1 1 calc R U . . .
O1W O 0.8152(6) 0.4170(6) 1.8246(6) 0.0372(19) Uani 1 1 d . . . . .
O2W O 0.6625(7) 0.5933(7) 1.6887(7) 0.044(2) Uani 1 1 d . . . . .
O3W O 0.1253(9) 0.4568(7) 0.9308(7) 0.062(3) Uani 1 1 d . . . . .
O4W O 0.2949(7) 0.4231(7) 1.3503(7) 0.044(2) Uani 1 1 d . . . . .
O5W O 0.2200(7) 0.5994(6) 1.1757(6) 0.0367(18) Uani 1 1 d . . . . .
OW1 O 1.3397(9) 0.1877(13) 1.8585(8) 0.104(5) Uani 1 1 d D U . . .
OW2 O 0.5059(17) -0.0110(12) 1.0521(13) 0.055(4) Uani 0.5 1 d . U P . .
OW3 O 0.4727(7) 0.4656(7) 0.7023(7) 0.048(2) Uani 1 1 d . U . . .


_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
Se1 O2 1.697(5) . ?
Se1 O3 1.701(5) . ?
Se1 O1 1.712(5) . ?
Mo1 O11 1.709(6) . ?
Mo1 O10 1.716(8) . ?
Mo1 O4 1.897(5) . ?
Mo1 O9 1.923(5) . ?
Mo1 O3 2.306(5) . ?
Mo1 O27 2.319(7) . ?
Mo2 O13 1.703(6) . ?
Mo2 O12 1.706(7) . ?
Mo2 O5 1.932(5) . ?
Mo2 O4 1.936(5) . ?
Mo2 O23 2.256(7) . ?
Mo2 O1 2.329(5) . ?
Mo2 Na1 3.718(4) . ?
Mo3 O14 1.707(8) . ?
Mo3 O15 1.709(6) . ?
Mo3 O6 1.918(5) . ?
Mo3 O5 1.951(5) . ?
Mo3 O1 2.291(5) . ?
Mo3 O24 2.316(7) . ?
Mo4 O16 1.711(7) . ?
Mo4 O17 1.713(6) . ?
Mo4 O6 1.919(5) . ?
Mo4 O7 1.951(5) . ?
Mo4 O2 2.262(5) . ?
Mo4 O26 2.298(7) . ?
Mo5 O19 1.707(5) . ?
Mo5 O18 1.723(7) . ?
Mo5 O7 1.911(5) . ?
Mo5 O8 1.915(5) . ?
Mo5 O2 2.317(5) . ?
Mo5 O25 2.353(7) . ?
Mo5 Na2 3.540(4) 1_655 ?
Mo6 O20 1.685(6) . ?
Mo6 O21 1.718(7) . ?
Mo6 O8 1.914(5) . ?
Mo6 O9 1.938(5) . ?
Mo6 O3 2.286(5) . ?
Mo6 O28 2.299(7) . ?
Na1 O1W 2.357(8) . ?
Na1 O21 2.428(8) 2_758 ?
Na1 O2W 2.455(8) . ?
Na1 O23 2.537(7) . ?
Na1 O27 2.568(7) . ?
Na1 O4 2.637(8) . ?
Na1 O18 2.675(8) 2_758 ?
Na2 O3W 2.286(9) . ?
Na2 O4W 2.329(8) . ?
Na2 O5W 2.444(10) . ?
Na2 O15 2.457(9) . ?
Na2 O19 2.508(9) 1_455 ?
Na2 O25 2.545(7) 1_455 ?
Na2 Mo5 3.540(4) 1_455 ?
O18 Na1 2.675(8) 2_748 ?
O19 Na2 2.508(9) 1_655 ?
O21 Na1 2.428(8) 2_748 ?
O23 C1 1.267(10) . ?
O24 C1 1.234(10) . ?
O25 C3 1.262(11) . ?
O25 Na2 2.545(7) 1_655 ?
O26 C3 1.236(10) . ?
O27 C5 1.272(10) . ?
O28 C5 1.242(11) . ?
C1 C2 1.491(13) . ?
C2 N2 1.502(12) . ?
C3 C4 1.532(13) . ?
C4 N1 1.481(12) . ?
C5 C6 1.504(14) . ?
C6 N3 1.461(11) . ?

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
O2 Se1 O3 99.1(3) . . ?
O2 Se1 O1 98.7(3) . . ?
O3 Se1 O1 98.3(3) . . ?
O11 Mo1 O10 103.0(3) . . ?
O11 Mo1 O4 102.5(3) . . ?
O10 Mo1 O4 99.0(3) . . ?
O11 Mo1 O9 100.0(3) . . ?
O10 Mo1 O9 100.3(3) . . ?
O4 Mo1 O9 146.1(2) . . ?
O11 Mo1 O3 166.6(3) . . ?
O10 Mo1 O3 88.9(3) . . ?
O4 Mo1 O3 81.4(2) . . ?
O9 Mo1 O3 71.34(18) . . ?
O11 Mo1 O27 86.9(3) . . ?
O10 Mo1 O27 169.9(3) . . ?
O4 Mo1 O27 76.5(2) . . ?
O9 Mo1 O27 79.8(3) . . ?
O3 Mo1 O27 81.6(2) . . ?
O13 Mo2 O12 103.1(4) . . ?
O13 Mo2 O5 101.5(2) . . ?
O12 Mo2 O5 98.9(3) . . ?
O13 Mo2 O4 101.4(3) . . ?
O12 Mo2 O4 97.5(3) . . ?
O5 Mo2 O4 147.9(2) . . ?
O13 Mo2 O23 90.5(3) . . ?
O12 Mo2 O23 166.2(3) . . ?
O5 Mo2 O23 80.9(3) . . ?
O4 Mo2 O23 76.8(2) . . ?
O13 Mo2 O1 167.8(3) . . ?
O12 Mo2 O1 88.4(3) . . ?
O5 Mo2 O1 72.13(19) . . ?
O4 Mo2 O1 81.0(2) . . ?
O23 Mo2 O1 78.3(2) . . ?
O13 Mo2 Na1 78.6(3) . . ?
O12 Mo2 Na1 137.7(2) . . ?
O5 Mo2 Na1 122.6(2) . . ?
O4 Mo2 Na1 42.5(2) . . ?
O23 Mo2 Na1 41.95(16) . . ?
O1 Mo2 Na1 95.81(16) . . ?
O14 Mo3 O15 104.4(4) . . ?
O14 Mo3 O6 99.4(3) . . ?
O15 Mo3 O6 101.0(3) . . ?
O14 Mo3 O5 98.2(3) . . ?
O15 Mo3 O5 99.8(3) . . ?
O6 Mo3 O5 148.3(2) . . ?
O14 Mo3 O1 88.7(3) . . ?
O15 Mo3 O1 165.9(3) . . ?
O6 Mo3 O1 81.6(2) . . ?
O5 Mo3 O1 72.68(19) . . ?
O14 Mo3 O24 170.4(3) . . ?
O15 Mo3 O24 85.1(4) . . ?
O6 Mo3 O24 79.8(3) . . ?
O5 Mo3 O24 78.6(3) . . ?
O1 Mo3 O24 81.7(2) . . ?
O16 Mo4 O17 104.0(3) . . ?
O16 Mo4 O6 99.1(3) . . ?
O17 Mo4 O6 101.3(3) . . ?
O16 Mo4 O7 97.8(3) . . ?
O17 Mo4 O7 98.3(2) . . ?
O6 Mo4 O7 150.1(2) . . ?
O16 Mo4 O2 92.2(3) . . ?
O17 Mo4 O2 162.3(3) . . ?
O6 Mo4 O2 82.9(2) . . ?
O7 Mo4 O2 71.93(18) . . ?
O16 Mo4 O26 169.7(3) . . ?
O17 Mo4 O26 86.3(3) . . ?
O6 Mo4 O26 77.6(2) . . ?
O7 Mo4 O26 81.5(3) . . ?
O2 Mo4 O26 77.7(2) . . ?
O19 Mo5 O18 102.9(3) . . ?
O19 Mo5 O7 101.4(2) . . ?
O18 Mo5 O7 99.3(3) . . ?
O19 Mo5 O8 102.1(2) . . ?
O18 Mo5 O8 99.0(3) . . ?
O7 Mo5 O8 146.0(2) . . ?
O19 Mo5 O2 164.8(3) . . ?
O18 Mo5 O2 91.7(3) . . ?
O7 Mo5 O2 71.34(18) . . ?
O8 Mo5 O2 79.71(19) . . ?
O19 Mo5 O25 83.1(3) . . ?
O18 Mo5 O25 173.9(3) . . ?
O7 Mo5 O25 80.2(3) . . ?
O8 Mo5 O25 78.6(2) . . ?
O2 Mo5 O25 82.4(2) . . ?
O19 Mo5 Na2 40.8(3) . 1_655 ?
O18 Mo5 Na2 139.4(2) . 1_655 ?
O7 Mo5 Na2 104.8(2) . 1_655 ?
O8 Mo5 Na2 78.46(18) . 1_655 ?
O2 Mo5 Na2 126.77(19) . 1_655 ?
O25 Mo5 Na2 45.91(16) . 1_655 ?
O20 Mo6 O21 103.3(3) . . ?
O20 Mo6 O8 102.2(3) . . ?
O21 Mo6 O8 98.7(3) . . ?
O20 Mo6 O9 98.8(3) . . ?
O21 Mo6 O9 98.4(3) . . ?
O8 Mo6 O9 148.9(2) . . ?
O20 Mo6 O3 161.4(3) . . ?
O21 Mo6 O3 93.9(3) . . ?
O8 Mo6 O3 81.5(2) . . ?
O9 Mo6 O3 71.58(18) . . ?
O20 Mo6 O28 84.6(3) . . ?
O21 Mo6 O28 172.1(3) . . ?
O8 Mo6 O28 79.2(2) . . ?
O9 Mo6 O28 80.2(3) . . ?
O3 Mo6 O28 78.2(2) . . ?
O1W Na1 O21 159.3(3) . 2_758 ?
O1W Na1 O2W 79.9(3) . . ?
O21 Na1 O2W 93.0(3) 2_758 . ?
O1W Na1 O23 109.5(3) . . ?
O21 Na1 O23 89.3(2) 2_758 . ?
O2W Na1 O23 86.8(3) . . ?
O1W Na1 O27 96.1(3) . . ?
O21 Na1 O27 87.0(2) 2_758 . ?
O2W Na1 O27 168.5(3) . . ?
O23 Na1 O27 104.7(2) . . ?
O1W Na1 O4 74.8(3) . . ?
O21 Na1 O4 123.7(2) 2_758 . ?
O2W Na1 O4 127.5(3) . . ?
O23 Na1 O4 60.7(2) . . ?
O27 Na1 O4 60.7(2) . . ?
O1W Na1 O18 88.2(3) . 2_758 ?
O21 Na1 O18 71.6(2) 2_758 2_758 ?
O2W Na1 O18 84.5(3) . 2_758 ?
O23 Na1 O18 158.5(3) . 2_758 ?
O27 Na1 O18 84.7(2) . 2_758 ?
O4 Na1 O18 138.6(2) . 2_758 ?
O1W Na1 Mo2 79.1(2) . . ?
O21 Na1 Mo2 121.6(2) 2_758 . ?
O2W Na1 Mo2 100.9(2) . . ?
O23 Na1 Mo2 36.47(17) . . ?
O27 Na1 Mo2 88.77(19) . . ?
O4 Na1 Mo2 29.71(12) . . ?
O18 Na1 Mo2 165.0(2) 2_758 . ?
O3W Na2 O4W 168.9(4) . . ?
O3W Na2 O5W 89.5(3) . . ?
O4W Na2 O5W 81.4(3) . . ?
O3W Na2 O15 85.4(3) . . ?
O4W Na2 O15 94.6(3) . . ?
O5W Na2 O15 124.6(3) . . ?
O3W Na2 O19 95.4(3) . 1_455 ?
O4W Na2 O19 95.1(3) . 1_455 ?
O5W Na2 O19 163.2(3) . 1_455 ?
O15 Na2 O19 71.9(3) . 1_455 ?
O3W Na2 O25 95.9(3) . 1_455 ?
O4W Na2 O25 91.6(3) . 1_455 ?
O5W Na2 O25 98.0(3) . 1_455 ?
O15 Na2 O25 137.4(3) . 1_455 ?
O19 Na2 O25 65.6(2) 1_455 1_455 ?
O3W Na2 Mo5 105.8(3) . 1_455 ?
O4W Na2 Mo5 85.2(2) . 1_455 ?
O5W Na2 Mo5 137.0(2) . 1_455 ?
O15 Na2 Mo5 97.0(2) . 1_455 ?
O19 Na2 Mo5 26.38(12) 1_455 1_455 ?
O25 Na2 Mo5 41.62(17) 1_455 1_455 ?
Se1 O1 Mo3 126.0(3) . . ?
Se1 O1 Mo2 125.7(3) . . ?
Mo3 O1 Mo2 94.00(18) . . ?
Se1 O2 Mo4 125.9(3) . . ?
Se1 O2 Mo5 126.7(3) . . ?
Mo4 O2 Mo5 94.80(17) . . ?
Se1 O3 Mo6 124.8(3) . . ?
Se1 O3 Mo1 126.6(3) . . ?
Mo6 O3 Mo1 94.74(17) . . ?
Mo1 O4 Mo2 139.6(4) . . ?
Mo1 O4 Na1 112.4(3) . . ?
Mo2 O4 Na1 107.8(3) . . ?
Mo2 O5 Mo3 121.0(3) . . ?
Mo4 O6 Mo3 139.2(4) . . ?
Mo5 O7 Mo4 121.6(2) . . ?
Mo5 O8 Mo6 140.7(4) . . ?
Mo1 O9 Mo6 122.1(3) . . ?
Mo3 O15 Na2 134.1(4) . . ?
Mo5 O18 Na1 137.3(3) . 2_748 ?
Mo5 O19 Na2 112.9(3) . 1_655 ?
Mo6 O21 Na1 144.9(4) . 2_748 ?
C1 O23 Mo2 129.5(6) . . ?
C1 O23 Na1 128.8(6) . . ?
Mo2 O23 Na1 101.6(2) . . ?
C1 O24 Mo3 128.6(6) . . ?
C3 O25 Mo5 126.9(6) . . ?
C3 O25 Na2 132.3(6) . 1_655 ?
Mo5 O25 Na2 92.5(2) . 1_655 ?
C3 O26 Mo4 131.0(6) . . ?
C5 O27 Mo1 126.9(6) . . ?
C5 O27 Na1 127.3(6) . . ?
Mo1 O27 Na1 101.6(2) . . ?
C5 O28 Mo6 129.3(6) . . ?
O24 C1 O23 126.2(9) . . ?
O24 C1 C2 119.8(8) . . ?
O23 C1 C2 114.1(8) . . ?
C1 C2 N2 114.1(8) . . ?
O26 C3 O25 127.1(9) . . ?
O26 C3 C4 117.6(8) . . ?
O25 C3 C4 115.3(8) . . ?
N1 C4 C3 111.5(8) . . ?
O28 C5 O27 126.2(9) . . ?
O28 C5 C6 117.7(8) . . ?
O27 C5 C6 116.1(8) . . ?
N3 C6 C5 111.8(8) . . ?

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.157

_shelxl_version_number           2014-3

