# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_3597_sq
_database_code_depnum_ccdc_archive 'CCDC 2232987'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 Mo6 N18 O15, 15[H2O]'
_chemical_formula_sum            'C12 H18 Mo6 N18 O15'
_chemical_formula_weight         1230.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.7349(4)
_cell_length_b                   11.4546(4)
_cell_length_c                   19.5856(6)
_cell_angle_alpha                89.050(3)
_cell_angle_beta                 75.634(3)
_cell_angle_gamma                81.845(3)
_cell_volume                     2308.99(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.6050
_cell_measurement_theta_min      3.8830
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.344
_exptl_absorpt_coefficient_mu    13.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26401
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.860
_diffrn_reflns_theta_min         3.899
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  41.00   0.50    0.40    --   43.55 -38.00 -30.00   68
  2  ω     23.00  57.00   0.50    0.40    --   43.55-113.00-114.00   68
  3  ω     56.00  83.00   0.50    0.40    --   43.55-125.00 -90.00   54
  4  ω     39.00 112.00   0.50    1.60    --  107.68-113.00-114.00  146
  5  ω     55.00 116.00   0.50    1.60    --  107.68-125.00-180.00  122
  6  ω     64.00  89.00   0.50    1.60    --  107.68 -77.00-150.00   50
  7  ω     58.00 101.00   0.50    1.60    --  107.68 -94.00-150.00   86
  8  ω     35.00  64.00   0.50    1.60    --  107.68 -61.00 -90.00   58
  9  ω     43.00 106.00   0.50    1.60    --  107.68 -94.00 -30.00  126
 10  ω     49.00 114.00   0.50    1.60    --  107.68-125.00 -30.00  130
 11  ω     41.00  96.00   0.50    0.40    --   43.55-125.00 120.00  110
 12  ω     34.00 115.00   0.50    1.60    --  107.68-125.00  90.00  162
 13  ω     88.00 115.00   0.50    1.60    --  107.68-125.00 120.00   54
 14  ω     60.00  89.00   0.50    1.60    --  107.68 -94.00 150.00   58
 15  ω     34.00  80.00   0.50    1.60    --  107.68-125.00 120.00   92
 16  ω     37.00  70.00   0.50    1.60    --  107.68 -61.00  90.00   66
 17  ω     39.00  66.00   0.50    1.60    --  107.68 -61.00  30.00   54
 18  ω     40.00  69.00   0.50    1.60    --  107.68 -61.00   0.00   58
 19  ω     37.00  64.00   0.50    1.60    --  107.68 -61.00 -30.00   54
 20  ω     35.00  71.00   0.50    1.60    --  107.68 -61.00-120.00   72
 21  ω     89.00 152.00   0.50    1.60    --  107.68  30.00 -90.00  126
 22  ω    103.00 134.00   0.50    1.60    --  107.68 113.00 -22.00   62
 23  ω     93.00 178.00   0.50    1.60    --  107.68 125.00 -60.00  170
 24  ω     84.00 177.00   0.50    1.60    --  107.68  61.00   0.00  186
 25  ω    119.00 178.00   0.50    1.60    --  107.68  30.00 150.00  118
 26  ω     90.00 168.00   0.50    1.60    --  107.68  45.00 -90.00  156
 27  ω     34.00  72.00   0.50    1.60    --  107.68 -77.00  90.00   76
 28  ω    -27.00  -2.00   0.50    0.40    --   43.55 -38.00 -30.00   50
 29  ω    -33.00  43.00   0.50    0.40    --   43.55 -38.00 -90.00  152
 30  ω    -13.00  37.00   0.50    0.40    --  -43.55  19.00  90.00  100
 31  ω    -42.00 -16.00   0.50    1.60    --  -90.25  45.00   0.00   52
 32  ω    -48.00 -14.00   0.50    1.60    --  -90.25  45.00 -30.00   68
 33  ω    -47.00 -22.00   0.50    1.60    --  -90.25 125.00  30.00   50
 34  ω    -76.00 -49.00   0.50    1.60    --  -90.25 113.00 -22.00   54
 35  ω    -82.00  -1.00   0.50    0.40    --  -43.55 113.00 -22.00  162
 36  ω   -106.00 -79.00   0.50    1.60    --  -90.25 -77.00 -90.00   54
 37  ω   -117.00 -92.00   0.50    1.60    --  -90.25-113.00-114.00   50
 38  ω   -117.00 -73.00   0.50    0.40    --  -43.55-125.00 -60.00   88
 39  ω   -118.00 -16.00   0.50    0.40    --  -43.55 -77.00-120.00  204
 40  ω   -115.00 -74.00   0.50    0.40    --  -43.55-125.00  60.00   82
 41  ω   -155.00-124.00   0.50    1.60    --  -90.25 -77.00 -90.00   62
 42  ω   -129.00 -82.00   0.50    1.60    --  -90.25 -45.00-180.00   94
 43  ω   -165.00-136.00   0.50    1.60    --  -90.25 -45.00-180.00   58
 44  ω   -152.00 -66.00   0.50    1.60    --  -90.25 -30.00 120.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1190756000
_diffrn_orient_matrix_UB_12      -0.0630588000
_diffrn_orient_matrix_UB_13      0.0297239000
_diffrn_orient_matrix_UB_21      -0.0248115000
_diffrn_orient_matrix_UB_22      -0.0036835000
_diffrn_orient_matrix_UB_23      -0.0740550000
_diffrn_orient_matrix_UB_31      0.0872033000
_diffrn_orient_matrix_UB_32      -0.1203193000
_diffrn_orient_matrix_UB_33      -0.0150908000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7532
_reflns_number_total             9024
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.106
_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)+(0.0897P)²+12.2446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: Mo1(0.5) Mo7(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N18(H18), N6(H6), N9(H9), C8(H8), N3(H3), N15(H15), C6(H6a), C12(H12), C4(H4),
  C11(H11), N12(H12a), C10(H10), C3(H3a), C5(H5), C2(H2), C1(H1), C7(H7),
 C9(H9a)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mo1 Mo 0.6271(3) 0.6684(4) 0.3893(2) 0.030(2) Uani 0.5 1 d . . P A 1
Mo2 Mo 0.77811(6) 0.51058(5) 0.30415(3) 0.03080(16) Uani 1 1 d . . . . .
Mo3 Mo 0.76729(6) 0.50538(5) 0.12167(3) 0.03077(16) Uani 1 1 d . . . . .
Mo5 Mo 0.40665(7) 0.89389(5) 0.19781(3) 0.03222(17) Uani 1 1 d . . . . .
Mo4 Mo 0.61504(6) 0.66212(5) 0.07459(3) 0.03105(16) Uani 1 1 d . . . . .
Mo6 Mo 0.41260(7) 0.89068(5) 0.32754(3) 0.03347(17) Uani 1 1 d . . . . .
O8 O 0.7993(5) 0.6734(4) 0.3253(3) 0.0301(11) Uani 1 1 d . . . . .
O9 O 0.7177(5) 0.5662(5) 0.2204(3) 0.0297(11) Uani 1 1 d . . . . .
O11 O 0.7891(6) 0.6657(5) 0.0878(3) 0.0326(11) Uani 1 1 d . . . . .
O7 O 0.5968(5) 0.5154(5) 0.3590(3) 0.0300(11) Uani 1 1 d . . . . .
O15 O 0.5449(6) 0.7505(5) 0.3198(3) 0.0331(12) Uani 1 1 d . . . . .
O12 O 0.5426(6) 0.7453(5) 0.1723(3) 0.0325(12) Uani 1 1 d . . . . .
O13 O 0.5226(6) 0.9570(5) 0.2459(3) 0.0369(13) Uani 1 1 d . . . . .
O14 O 0.3144(6) 0.8069(5) 0.2768(3) 0.0367(13) Uani 1 1 d . . . . .
O10 O 0.5834(6) 0.5136(5) 0.1214(3) 0.0343(12) Uani 1 1 d . . . . .
O1 O 0.6602(6) 0.6415(5) 0.4706(3) 0.0380(13) Uani 1 1 d . . . . .
O2 O 0.8703(6) 0.4268(5) 0.3514(3) 0.0359(12) Uani 1 1 d . . . . .
O3 O 0.8507(6) 0.4138(5) 0.0510(3) 0.0365(12) Uani 1 1 d . . . . .
O5 O 0.2963(6) 1.0124(5) 0.1881(3) 0.0408(13) Uani 1 1 d . . . . .
O6 O 0.3023(7) 1.0082(5) 0.3664(3) 0.0447(15) Uani 1 1 d . . . . .
O4 O 0.6369(6) 0.6330(5) -0.0134(3) 0.0395(13) Uani 1 1 d . . . . .
N18 N 0.2081(7) 0.7968(6) 0.1238(4) 0.0338(14) Uani 1 1 d . . . . .
H18 H 0.143414 0.842597 0.149261 0.041 Uiso 1 1 calc R U . . .
N17 N 0.3284(7) 0.7848(6) 0.1288(3) 0.0307(13) Uani 1 1 d . . . . .
N4 N 0.4148(7) 0.7013(5) 0.4439(3) 0.0288(13) Uani 1 1 d . . . . .
N16 N 0.4031(7) 0.7044(5) 0.0835(3) 0.0316(14) Uani 1 1 d . . . . .
N5 N 0.3358(7) 0.7819(5) 0.4202(3) 0.0300(13) Uani 1 1 d . . . . .
N10 N 0.7532(7) 0.3463(6) 0.2544(4) 0.0323(14) Uani 1 1 d . . . . .
N8 N 0.9589(7) 0.5008(6) 0.2187(3) 0.0334(14) Uani 1 1 d . . . . .
N11 N 0.7472(7) 0.3435(6) 0.1857(4) 0.0335(14) Uani 1 1 d . . . . .
N7 N 0.9566(7) 0.4956(6) 0.1499(3) 0.0303(13) Uani 1 1 d . . . . .
N13 N 0.5431(7) 0.9359(6) 0.0987(4) 0.0366(15) Uani 1 1 d . . . . .
N14 N 0.6135(7) 0.8514(6) 0.0528(4) 0.0347(14) Uani 1 1 d . . . . .
N2 N 0.6255(8) 0.8593(6) 0.4130(4) 0.0372(15) Uani 1 1 d . . . . .
N1 N 0.5456(7) 0.9431(6) 0.3886(4) 0.0340(14) Uani 1 1 d . . . . .
N6 N 0.2156(8) 0.7863(7) 0.4573(4) 0.0386(16) Uani 1 1 d . . . . .
H6 H 0.149321 0.832714 0.450835 0.046 Uiso 1 1 calc R U . . .
N9 N 1.0794(7) 0.4888(7) 0.2232(4) 0.0405(17) Uani 1 1 d . . . . .
H9 H 1.104371 0.489384 0.261641 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7389(8) 0.2416(6) 0.2812(4) 0.0338(17) Uani 1 1 d . . . . .
H8 H 0.739667 0.219793 0.327042 0.041 Uiso 1 1 calc R U . . .
N3 N 0.6933(8) 0.9090(8) 0.4474(4) 0.0470(19) Uani 1 1 d . . . . .
H3 H 0.749677 0.873002 0.467864 0.056 Uiso 1 1 calc R U . . .
N15 N 0.6860(9) 0.8995(8) -0.0029(4) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.738424 0.863026 -0.039144 0.061 Uiso 1 1 calc R U . . .
C6 C 1.0809(9) 0.4785(8) 0.1113(4) 0.0371(18) Uani 1 1 d . . . . .
H6A H 1.109724 0.470391 0.062518 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3262(9) 0.6656(7) 0.0467(5) 0.0390(18) Uani 1 1 d . . . . .
H12 H 0.351311 0.608747 0.010678 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3410(9) 0.6508(8) 0.4997(4) 0.0363(17) Uani 1 1 d . . . . .
H4 H 0.369581 0.591281 0.527412 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2046(9) 0.7251(7) 0.0722(5) 0.0384(18) Uani 1 1 d . . . . .
H11 H 0.131750 0.716926 0.056051 0.046 Uiso 1 1 calc R U . . .
N12 N 0.7279(10) 0.2376(7) 0.1704(5) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.719829 0.213755 0.130520 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5707(9) 1.0396(7) 0.0724(5) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.535332 1.113223 0.093245 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2152(9) 0.7051(8) 0.5071(4) 0.0408(19) Uani 1 1 d . . . . .
H3A H 0.142673 0.688236 0.540872 0.049 Uiso 1 1 calc R U . . .
C5 C 1.1563(9) 0.4757(9) 0.1590(5) 0.046(2) Uani 1 1 d . . . . .
H5 H 1.246589 0.466182 0.147866 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5658(9) 1.0475(7) 0.4084(4) 0.0377(18) Uani 1 1 d . . . . .
H2 H 0.524249 1.120640 0.398897 0.045 Uiso 1 1 calc R U . . .
C1 C 0.6600(10) 1.0271(8) 0.4456(5) 0.044(2) Uani 1 1 d . . . . .
H1 H 0.694264 1.084019 0.465775 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7230(12) 0.1715(8) 0.2303(6) 0.059(3) Uani 1 1 d . . . . .
H7 H 0.710935 0.092643 0.234832 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6598(11) 1.0188(10) 0.0094(5) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.696596 1.075785 -0.020128 0.063 Uiso 1 1 calc R U . . .
Mo7 Mo 0.6270(4) 0.6694(4) 0.3887(2) 0.035(2) Uani 0.5 1 d . . P A 2


_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
Mo1 Mo2 2.570(4) . ?
Mo1 O8 1.967(7) . ?
Mo1 O7 1.955(7) . ?
Mo1 O15 1.958(7) . ?
Mo1 O1 1.728(8) . ?
Mo1 N4 2.245(7) . ?
Mo1 N2 2.240(9) . ?
Mo2 O8 1.974(5) . ?
Mo2 O9 1.973(5) . ?
Mo2 O7 1.969(6) . ?
Mo2 O2 1.707(6) . ?
Mo2 N10 2.212(7) . ?
Mo2 N8 2.217(7) . ?
Mo2 Mo7 2.572(5) . ?
Mo3 Mo4 2.5700(8) . ?
Mo3 O9 1.985(5) . ?
Mo3 O11 1.967(5) . ?
Mo3 O10 1.965(6) . ?
Mo3 O3 1.729(6) . ?
Mo3 N11 2.227(7) . ?
Mo3 N7 2.222(7) . ?
Mo5 Mo6 2.5569(9) . ?
Mo5 O12 2.059(5) . ?
Mo5 O13 1.954(6) . ?
Mo5 O14 1.958(6) . ?
Mo5 O5 1.712(6) . ?
Mo5 N17 2.238(6) . ?
Mo5 N13 2.214(7) . ?
Mo4 O11 1.955(6) . ?
Mo4 O12 2.071(5) . ?
Mo4 O10 1.951(6) . ?
Mo4 O4 1.712(6) . ?
Mo4 N16 2.221(7) . ?
Mo4 N14 2.202(7) . ?
Mo6 O15 1.968(5) . ?
Mo6 O13 1.951(6) . ?
Mo6 O14 1.964(6) . ?
Mo6 O6 1.711(6) . ?
Mo6 N5 2.237(6) . ?
Mo6 N1 2.224(7) . ?
O8 Mo7 1.961(7) . ?
O7 Mo7 1.962(7) . ?
O15 Mo7 1.944(7) . ?
O1 Mo7 1.741(7) . ?
N18 H18 0.8600 . ?
N18 N17 1.307(10) . ?
N18 C11 1.324(11) . ?
N17 N16 1.321(10) . ?
N4 N5 1.321(9) . ?
N4 C4 1.355(11) . ?
N4 Mo7 2.246(8) . ?
N16 C12 1.345(11) . ?
N5 N6 1.309(10) . ?
N10 N11 1.365(10) . ?
N10 C8 1.314(10) . ?
N8 N7 1.356(9) . ?
N8 N9 1.305(10) . ?
N11 N12 1.311(11) . ?
N7 C6 1.349(11) . ?
N13 N14 1.342(11) . ?
N13 C10 1.331(10) . ?
N14 N15 1.334(11) . ?
N2 N1 1.357(10) . ?
N2 N3 1.297(11) . ?
N2 Mo7 2.230(8) . ?
N1 C2 1.325(11) . ?
N6 H6 0.8600 . ?
N6 C3 1.336(12) . ?
N9 H9 0.8600 . ?
N9 C5 1.319(12) . ?
C8 H8 0.9300 . ?
C8 C7 1.347(15) . ?
N3 H3 0.8600 . ?
N3 C1 1.352(13) . ?
N15 H15 0.8600 . ?
N15 C9 1.368(15) . ?
C6 H6A 0.9300 . ?
C6 C5 1.378(13) . ?
C12 H12 0.9300 . ?
C12 C11 1.361(13) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(13) . ?
C11 H11 0.9300 . ?
N12 H12A 0.8600 . ?
N12 C7 1.381(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.361(15) . ?
C3 H3A 0.9300 . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.380(14) . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9A 0.9300 . ?

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
O8 Mo1 Mo2 49.41(17) . . ?
O8 Mo1 N4 164.6(3) . . ?
O8 Mo1 N2 86.6(3) . . ?
O7 Mo1 Mo2 49.34(19) . . ?
O7 Mo1 O8 98.3(3) . . ?
O7 Mo1 O15 91.6(3) . . ?
O7 Mo1 N4 87.3(3) . . ?
O7 Mo1 N2 167.1(3) . . ?
O15 Mo1 Mo2 96.7(2) . . ?
O15 Mo1 O8 90.0(3) . . ?
O15 Mo1 N4 75.4(3) . . ?
O15 Mo1 N2 76.5(3) . . ?
O1 Mo1 Mo2 106.1(3) . . ?
O1 Mo1 O8 103.8(3) . . ?
O1 Mo1 O7 104.0(3) . . ?
O1 Mo1 O15 157.2(3) . . ?
O1 Mo1 N4 88.6(3) . . ?
O1 Mo1 N2 86.2(3) . . ?
N4 Mo1 Mo2 136.1(3) . . ?
N2 Mo1 Mo2 135.8(3) . . ?
N2 Mo1 N4 85.1(3) . . ?
O8 Mo2 Mo1 49.2(2) . . ?
O8 Mo2 N10 165.7(2) . . ?
O8 Mo2 N8 88.7(2) . . ?
O8 Mo2 Mo7 48.97(19) . . ?
O9 Mo2 Mo1 95.51(18) . . ?
O9 Mo2 O8 89.9(2) . . ?
O9 Mo2 N10 76.4(2) . . ?
O9 Mo2 N8 75.9(2) . . ?
O9 Mo2 Mo7 95.18(18) . . ?
O7 Mo2 Mo1 48.86(18) . . ?
O7 Mo2 O8 97.6(2) . . ?
O7 Mo2 O9 90.2(2) . . ?
O7 Mo2 N10 86.7(2) . . ?
O7 Mo2 N8 164.8(2) . . ?
O7 Mo2 Mo7 49.01(19) . . ?
O2 Mo2 Mo1 107.0(2) . . ?
O2 Mo2 O8 103.3(3) . . ?
O2 Mo2 O9 157.4(3) . . ?
O2 Mo2 O7 105.7(2) . . ?
O2 Mo2 N10 88.5(3) . . ?
O2 Mo2 N8 86.1(3) . . ?
O2 Mo2 Mo7 107.3(2) . . ?
N10 Mo2 Mo1 135.1(2) . . ?
N10 Mo2 N8 84.1(3) . . ?
N10 Mo2 Mo7 135.2(2) . . ?
N8 Mo2 Mo1 137.4(2) . . ?
N8 Mo2 Mo7 137.2(2) . . ?
O9 Mo3 Mo4 96.48(15) . . ?
O9 Mo3 N11 76.2(2) . . ?
O9 Mo3 N7 76.6(2) . . ?
O11 Mo3 Mo4 48.86(16) . . ?
O11 Mo3 O9 89.9(2) . . ?
O11 Mo3 N11 165.3(2) . . ?
O11 Mo3 N7 88.1(2) . . ?
O10 Mo3 Mo4 48.74(16) . . ?
O10 Mo3 O9 90.6(2) . . ?
O10 Mo3 O11 97.0(2) . . ?
O10 Mo3 N11 88.1(2) . . ?
O10 Mo3 N7 166.2(2) . . ?
O3 Mo3 Mo4 106.58(19) . . ?
O3 Mo3 O9 156.9(2) . . ?
O3 Mo3 O11 104.6(3) . . ?
O3 Mo3 O10 105.0(3) . . ?
O3 Mo3 N11 87.2(3) . . ?
O3 Mo3 N7 85.9(3) . . ?
N11 Mo3 Mo4 136.49(19) . . ?
N7 Mo3 Mo4 136.75(17) . . ?
N7 Mo3 N11 84.0(2) . . ?
O12 Mo5 Mo6 93.22(15) . . ?
O12 Mo5 N17 75.1(2) . . ?
O12 Mo5 N13 74.7(2) . . ?
O13 Mo5 Mo6 49.05(17) . . ?
O13 Mo5 O12 88.3(2) . . ?
O13 Mo5 O14 97.9(2) . . ?
O13 Mo5 N17 162.8(3) . . ?
O13 Mo5 N13 85.9(3) . . ?
O14 Mo5 Mo6 49.40(18) . . ?
O14 Mo5 O12 87.8(2) . . ?
O14 Mo5 N17 86.3(2) . . ?
O14 Mo5 N13 162.0(3) . . ?
O5 Mo5 Mo6 107.0(2) . . ?
O5 Mo5 O12 159.7(3) . . ?
O5 Mo5 O13 105.1(3) . . ?
O5 Mo5 O14 105.0(3) . . ?
O5 Mo5 N17 89.8(3) . . ?
O5 Mo5 N13 90.9(3) . . ?
N17 Mo5 Mo6 135.04(16) . . ?
N13 Mo5 Mo6 134.15(18) . . ?
N13 Mo5 N17 85.2(2) . . ?
O11 Mo4 Mo3 49.27(15) . . ?
O11 Mo4 O12 87.6(2) . . ?
O11 Mo4 N16 162.2(2) . . ?
O11 Mo4 N14 85.6(2) . . ?
O12 Mo4 Mo3 92.61(14) . . ?
O12 Mo4 N16 76.1(2) . . ?
O12 Mo4 N14 75.3(2) . . ?
O10 Mo4 Mo3 49.21(17) . . ?
O10 Mo4 O11 97.9(2) . . ?
O10 Mo4 O12 87.7(2) . . ?
O10 Mo4 N16 88.6(2) . . ?
O10 Mo4 N14 162.5(3) . . ?
O4 Mo4 Mo3 107.8(2) . . ?
O4 Mo4 O11 105.5(3) . . ?
O4 Mo4 O12 159.6(2) . . ?
O4 Mo4 O10 105.5(3) . . ?
O4 Mo4 N16 88.6(3) . . ?
O4 Mo4 N14 89.9(3) . . ?
N16 Mo4 Mo3 137.11(16) . . ?
N14 Mo4 Mo3 134.11(19) . . ?
N14 Mo4 N16 83.5(2) . . ?
O15 Mo6 Mo5 96.50(16) . . ?
O15 Mo6 N5 75.3(2) . . ?
O15 Mo6 N1 76.6(2) . . ?
O13 Mo6 Mo5 49.13(17) . . ?
O13 Mo6 O15 89.8(2) . . ?
O13 Mo6 O14 97.8(2) . . ?
O13 Mo6 N5 164.6(2) . . ?
O13 Mo6 N1 86.5(3) . . ?
O14 Mo6 Mo5 49.22(17) . . ?
O14 Mo6 O15 90.6(2) . . ?
O14 Mo6 N5 86.4(2) . . ?
O14 Mo6 N1 166.6(2) . . ?
O6 Mo6 Mo5 105.2(2) . . ?
O6 Mo6 O15 158.3(3) . . ?
O6 Mo6 O13 104.3(3) . . ?
O6 Mo6 O14 103.4(3) . . ?
O6 Mo6 N5 89.0(3) . . ?
O6 Mo6 N1 87.7(3) . . ?
N5 Mo6 Mo5 135.15(18) . . ?
N1 Mo6 Mo5 135.42(19) . . ?
N1 Mo6 N5 86.4(3) . . ?
Mo1 O8 Mo2 81.4(2) . . ?
Mo7 O8 Mo2 81.6(2) . . ?
Mo2 O9 Mo3 131.4(3) . . ?
Mo4 O11 Mo3 81.9(2) . . ?
Mo1 O7 Mo2 81.8(2) . . ?
Mo7 O7 Mo2 81.7(3) . . ?
Mo1 O15 Mo6 132.0(3) . . ?
Mo7 O15 Mo6 132.0(3) . . ?
Mo5 O12 Mo4 127.6(3) . . ?
Mo6 O13 Mo5 81.8(2) . . ?
Mo5 O14 Mo6 81.4(2) . . ?
Mo4 O10 Mo3 82.1(2) . . ?
N17 N18 H18 126.5 . . ?
N17 N18 C11 107.1(7) . . ?
C11 N18 H18 126.5 . . ?
N18 N17 Mo5 125.8(5) . . ?
N18 N17 N16 111.3(6) . . ?
N16 N17 Mo5 122.7(5) . . ?
N5 N4 Mo1 120.3(5) . . ?
N5 N4 C4 106.9(7) . . ?
N5 N4 Mo7 119.8(5) . . ?
C4 N4 Mo1 132.8(6) . . ?
C4 N4 Mo7 133.3(6) . . ?
N17 N16 Mo4 121.9(5) . . ?
N17 N16 C12 106.3(7) . . ?
C12 N16 Mo4 131.7(6) . . ?
N4 N5 Mo6 120.5(5) . . ?
N6 N5 Mo6 127.9(5) . . ?
N6 N5 N4 111.6(6) . . ?
N11 N10 Mo2 121.0(5) . . ?
C8 N10 Mo2 130.3(6) . . ?
C8 N10 N11 108.7(7) . . ?
N7 N8 Mo2 121.3(5) . . ?
N9 N8 Mo2 129.1(5) . . ?
N9 N8 N7 109.3(6) . . ?
N10 N11 Mo3 119.7(5) . . ?
N12 N11 Mo3 131.8(6) . . ?
N12 N11 N10 108.5(7) . . ?
N8 N7 Mo3 119.6(5) . . ?
C6 N7 Mo3 132.9(5) . . ?
C6 N7 N8 107.4(7) . . ?
N14 N13 Mo5 121.9(5) . . ?
C10 N13 Mo5 130.2(7) . . ?
C10 N13 N14 107.9(7) . . ?
N13 N14 Mo4 122.6(5) . . ?
N15 N14 Mo4 126.9(6) . . ?
N15 N14 N13 110.3(7) . . ?
N1 N2 Mo1 120.0(5) . . ?
N1 N2 Mo7 119.7(5) . . ?
N3 N2 Mo1 130.3(6) . . ?
N3 N2 N1 109.7(7) . . ?
N3 N2 Mo7 130.6(6) . . ?
N2 N1 Mo6 120.0(5) . . ?
C2 N1 Mo6 132.2(6) . . ?
C2 N1 N2 107.9(7) . . ?
N5 N6 H6 126.5 . . ?
N5 N6 C3 107.0(7) . . ?
C3 N6 H6 126.5 . . ?
N8 N9 H9 125.7 . . ?
N8 N9 C5 108.6(7) . . ?
C5 N9 H9 125.7 . . ?
N10 C8 H8 126.1 . . ?
N10 C8 C7 107.9(8) . . ?
C7 C8 H8 126.1 . . ?
N2 N3 H3 125.9 . . ?
N2 N3 C1 108.1(8) . . ?
C1 N3 H3 125.9 . . ?
N14 N15 H15 127.1 . . ?
N14 N15 C9 105.9(8) . . ?
C9 N15 H15 127.1 . . ?
N7 C6 H6A 127.1 . . ?
N7 C6 C5 105.8(7) . . ?
C5 C6 H6A 127.1 . . ?
N16 C12 H12 126.5 . . ?
N16 C12 C11 107.0(8) . . ?
C11 C12 H12 126.5 . . ?
N4 C4 H4 126.9 . . ?
N4 C4 C3 106.3(7) . . ?
C3 C4 H4 126.9 . . ?
N18 C11 C12 108.2(8) . . ?
N18 C11 H11 125.9 . . ?
C12 C11 H11 125.9 . . ?
N11 N12 H12A 126.4 . . ?
N11 N12 C7 107.1(9) . . ?
C7 N12 H12A 126.4 . . ?
N13 C10 H10 126.1 . . ?
N13 C10 C9 107.7(9) . . ?
C9 C10 H10 126.1 . . ?
N6 C3 C4 108.2(8) . . ?
N6 C3 H3A 125.9 . . ?
C4 C3 H3A 125.9 . . ?
N9 C5 C6 108.8(8) . . ?
N9 C5 H5 125.6 . . ?
C6 C5 H5 125.6 . . ?
N1 C2 H2 126.5 . . ?
N1 C2 C1 107.0(8) . . ?
C1 C2 H2 126.5 . . ?
N3 C1 C2 107.3(8) . . ?
N3 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
C8 C7 N12 107.8(8) . . ?
C8 C7 H7 126.1 . . ?
N12 C7 H7 126.1 . . ?
N15 C9 H9A 125.9 . . ?
C10 C9 N15 108.3(8) . . ?
C10 C9 H9A 125.9 . . ?
O8 Mo7 Mo2 49.38(18) . . ?
O8 Mo7 O7 98.2(3) . . ?
O8 Mo7 N4 165.5(3) . . ?
O8 Mo7 N2 87.0(3) . . ?
O7 Mo7 Mo2 49.26(19) . . ?
O7 Mo7 N4 87.1(3) . . ?
O7 Mo7 N2 167.7(3) . . ?
O15 Mo7 Mo2 97.0(2) . . ?
O15 Mo7 O8 90.6(3) . . ?
O15 Mo7 O7 91.8(3) . . ?
O15 Mo7 N4 75.7(3) . . ?
O15 Mo7 N2 77.0(3) . . ?
O1 Mo7 Mo2 105.6(3) . . ?
O1 Mo7 O8 103.5(3) . . ?
O1 Mo7 O7 103.2(3) . . ?
O1 Mo7 O15 157.4(4) . . ?
O1 Mo7 N4 88.3(3) . . ?
O1 Mo7 N2 86.1(3) . . ?
N4 Mo7 Mo2 135.9(3) . . ?
N2 Mo7 Mo2 136.2(3) . . ?
N2 Mo7 N4 85.3(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
Mo1 N4 N5 Mo6 -1.8(8) . . . . ?
Mo1 N4 N5 N6 178.2(5) . . . . ?
Mo1 N4 C4 C3 -177.5(6) . . . . ?
Mo1 N2 N1 Mo6 1.6(8) . . . . ?
Mo1 N2 N1 C2 -178.5(6) . . . . ?
Mo1 N2 N3 C1 178.1(6) . . . . ?
Mo2 N10 N11 Mo3 1.4(8) . . . . ?
Mo2 N10 N11 N12 -177.9(6) . . . . ?
Mo2 N10 C8 C7 178.0(7) . . . . ?
Mo2 N8 N7 Mo3 2.9(7) . . . . ?
Mo2 N8 N7 C6 -174.0(5) . . . . ?
Mo2 N8 N9 C5 174.0(7) . . . . ?
Mo3 N11 N12 C7 -179.9(7) . . . . ?
Mo3 N7 C6 C5 -177.2(6) . . . . ?
Mo5 N17 N16 Mo4 3.2(7) . . . . ?
Mo5 N17 N16 C12 -173.9(5) . . . . ?
Mo5 N13 N14 Mo4 -5.7(8) . . . . ?
Mo5 N13 N14 N15 178.9(6) . . . . ?
Mo5 N13 C10 C9 -179.1(6) . . . . ?
Mo4 N16 C12 C11 -177.0(5) . . . . ?
Mo4 N14 N15 C9 -174.8(6) . . . . ?
Mo6 N5 N6 C3 179.7(6) . . . . ?
Mo6 N1 C2 C1 179.9(6) . . . . ?
N18 N17 N16 Mo4 178.6(5) . . . . ?
N18 N17 N16 C12 1.5(8) . . . . ?
N17 N18 C11 C12 1.8(9) . . . . ?
N17 N16 C12 C11 -0.3(9) . . . . ?
N4 N5 N6 C3 -0.3(9) . . . . ?
N4 C4 C3 N6 -0.6(10) . . . . ?
N16 C12 C11 N18 -0.9(10) . . . . ?
N5 N4 C4 C3 0.4(9) . . . . ?
N5 N6 C3 C4 0.6(10) . . . . ?
N10 N11 N12 C7 -0.7(11) . . . . ?
N10 C8 C7 N12 -0.1(12) . . . . ?
N8 N7 C6 C5 -0.9(9) . . . . ?
N8 N9 C5 C6 -0.5(11) . . . . ?
N11 N10 C8 C7 -0.3(10) . . . . ?
N11 N12 C7 C8 0.5(12) . . . . ?
N7 N8 N9 C5 0.0(10) . . . . ?
N7 C6 C5 N9 0.9(11) . . . . ?
N13 N14 N15 C9 0.4(10) . . . . ?
N13 C10 C9 N15 0.5(11) . . . . ?
N14 N13 C10 C9 -0.3(10) . . . . ?
N14 N15 C9 C10 -0.6(11) . . . . ?
N2 N1 C2 C1 0.0(10) . . . . ?
N2 N3 C1 C2 0.6(11) . . . . ?
N1 N2 N3 C1 -0.7(10) . . . . ?
N1 C2 C1 N3 -0.4(11) . . . . ?
N9 N8 N7 Mo3 177.5(5) . . . . ?
N9 N8 N7 C6 0.6(9) . . . . ?
C8 N10 N11 Mo3 180.0(5) . . . . ?
C8 N10 N11 N12 0.6(10) . . . . ?
N3 N2 N1 Mo6 -179.5(6) . . . . ?
N3 N2 N1 C2 0.4(10) . . . . ?
C4 N4 N5 Mo6 179.9(5) . . . . ?
C4 N4 N5 N6 -0.1(9) . . . . ?
C11 N18 N17 Mo5 173.1(5) . . . . ?
C11 N18 N17 N16 -2.1(8) . . . . ?
C10 N13 N14 Mo4 175.4(5) . . . . ?
C10 N13 N14 N15 0.0(9) . . . . ?
Mo7 N4 N5 Mo6 -1.8(8) . . . . ?
Mo7 N4 N5 N6 178.2(5) . . . . ?
Mo7 N4 C4 C3 -177.5(6) . . . . ?
Mo7 N2 N1 Mo6 1.9(8) . . . . ?
Mo7 N2 N1 C2 -178.3(6) . . . . ?
Mo7 N2 N3 C1 177.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.453 -0.384 891.0 305.9 '30 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.111
_oxdiff_exptl_absorpt_empirical_full_min 0.472
####################################################################### 
# 
# 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_exp_22519_sq
_database_code_depnum_ccdc_archive 'CCDC 2232989'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12.376 H16 Mo6 N17.624 Na2 O18'
_chemical_formula_sum            'C12.38 H16 Mo6 N17.62 Na2 O18'
_chemical_formula_weight         1321.30
_chemical_melting_point          ?
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'
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'

_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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   38.068(3)
_cell_length_b                   20.8840(16)
_cell_length_c                   9.5142(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.778(7)
_cell_angle_gamma                90
_cell_volume                     7511.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2380
_cell_measurement_temperature    228.0
_cell_measurement_theta_max      19.9100
_cell_measurement_theta_min      2.4620
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2526
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.470
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_temperature      228.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  32.00   1.00   65.00    --  -24.99 -19.00-150.00  119
  2  ω    -64.00 -36.00   1.00   65.00    --  -24.99 178.00-120.00   28
  3  ω    -95.00   4.00   1.00   65.00    --  -24.99 -57.00  30.00   99
  4  ω    -63.00  44.00   1.00   65.00    --  -24.99  38.00-150.00  107
  5  ω     17.00  73.00   1.00   65.00    --   26.32 -99.00 150.00   56
  6  ω     58.00 113.00   1.00   65.00    --   26.32 178.00  90.00   55
  7  ω     70.00 109.00   1.00   65.00    --   26.32 178.00   0.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0025165000
_diffrn_orient_matrix_UB_12      0.0088202000
_diffrn_orient_matrix_UB_13      -0.0700612000
_diffrn_orient_matrix_UB_21      -0.0185999000
_diffrn_orient_matrix_UB_22      0.0018979000
_diffrn_orient_matrix_UB_23      -0.0180443000
_diffrn_orient_matrix_UB_31      0.0004099000
_diffrn_orient_matrix_UB_32      0.0327498000
_diffrn_orient_matrix_UB_33      0.0198925000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3799
_reflns_number_total             8780
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         8780
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      0.892
_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)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{N10, C7}
{C5, N8}
3. Rigid bond restraints
 C3, N6
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N10) = Uanis(C7)
Uanis(C5) = Uanis(N8)
5. Others
 Sof(C7)=Sof(H7)=1-FVAR(1)
 Sof(N10)=Sof(H10)=FVAR(1)
 Sof(N8)=Sof(H8)=1-FVAR(2)
 Sof(C5)=Sof(H5)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C1(H1), C2(H2), N3(H3), C4(H4), C3(H3A), N6(H6), N10(H10),
 N8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mo3 Mo 0.59815(2) 0.41431(3) 0.45807(7) 0.0731(2) Uani 1 1 d . . . . .
Mo1 Mo 0.73557(2) 0.43826(4) 0.64927(7) 0.0857(3) Uani 1 1 d . . . . .
Mo2 Mo 0.65571(2) 0.35228(3) 0.53768(7) 0.0809(3) Uani 1 1 d . . . . .
Na1 Na 0.65326(10) 0.500000 0.7127(4) 0.0702(11) Uani 1 2 d S T P . .
Na2 Na 0.67443(11) 0.500000 0.3766(4) 0.0971(14) Uani 1 2 d S T P . .
O9 O 0.61879(15) 0.500000 0.4836(6) 0.0615(16) Uani 1 2 d S T P . .
O6 O 0.68573(11) 0.4276(2) 0.5785(4) 0.0677(13) Uani 1 1 d . . . . .
O7 O 0.61965(12) 0.3896(2) 0.6478(5) 0.0709(13) Uani 1 1 d . . . . .
O4 O 0.72325(15) 0.500000 0.7915(7) 0.078(2) Uani 1 2 d S T P . .
O8 O 0.63653(13) 0.3874(2) 0.3534(5) 0.0820(15) Uani 1 1 d . . . . .
O5 O 0.74103(16) 0.500000 0.4990(7) 0.090(2) Uani 1 2 d S T P . .
N9 N 0.57454(13) 0.4681(3) 0.2653(6) 0.0743(19) Uani 1 1 d . . . . .
N2 N 0.6879(2) 0.3286(3) 0.7433(7) 0.087(2) Uani 1 1 d . . . . .
N7 N 0.55885(15) 0.4669(3) 0.5637(6) 0.080(2) Uani 1 1 d . . . . .
O3 O 0.56654(15) 0.3598(3) 0.4151(6) 0.1060(19) Uani 1 1 d . . . . .
N1 N 0.71776(19) 0.3611(3) 0.7869(7) 0.086(2) Uani 1 1 d . . . . .
O1 O 0.77780(14) 0.4140(3) 0.7091(6) 0.120(2) Uani 1 1 d . . . . .
O2 O 0.64485(17) 0.2731(2) 0.5253(6) 0.114(2) Uani 1 1 d . . . . .
N5 N 0.7350(2) 0.3621(4) 0.4896(7) 0.104(3) Uani 1 1 d . . . . .
C7 C 0.55888(19) 0.4476(4) 0.1402(8) 0.087(3) Uani 0.78(6) 1 d . . P A 4
H7 H 0.555128 0.404776 0.111584 0.104 Uiso 0.78(6) 1 calc R U P A 4
C5 C 0.5325(2) 0.4477(4) 0.6366(8) 0.101(4) Uani 0.41(8) 1 d . . P B 5
H5 H 0.526810 0.405008 0.655266 0.121 Uiso 0.41(8) 1 calc R U P B 5
N4 N 0.7058(2) 0.3280(4) 0.4473(8) 0.096(2) Uani 1 1 d . . . . .
O1W O 0.6347(3) 0.500000 0.9344(10) 0.163(4) Uani 1 2 d S T P . .
C1 C 0.7091(3) 0.2919(5) 0.9497(10) 0.115(4) Uani 1 1 d . . . . .
H1 H 0.712001 0.268273 1.034416 0.138 Uiso 1 1 calc R U . . .
C2 C 0.7308(2) 0.3385(4) 0.9136(9) 0.084(3) Uani 1 1 d . . . . .
H2 H 0.751569 0.352722 0.968196 0.101 Uiso 1 1 calc R U . . .
N3 N 0.6819(2) 0.2846(4) 0.8408(10) 0.127(3) Uani 1 1 d . . . . .
H3 H 0.664537 0.257242 0.836392 0.153 Uiso 1 1 calc R U . . .
C4 C 0.7112(3) 0.2835(5) 0.3505(10) 0.112(4) Uani 1 1 d . . . . .
H4 H 0.694792 0.254830 0.303267 0.135 Uiso 1 1 calc R U . . .
C6 C 0.5156(4) 0.500000 0.6784(14) 0.100(4) Uani 1 2 d S TU P . .
C3 C 0.7435(4) 0.2896(6) 0.3386(11) 0.134(5) Uani 1 1 d . U . . .
H3A H 0.755380 0.264094 0.277909 0.161 Uiso 1 1 calc R U . . .
C8 C 0.5496(3) 0.500000 0.0640(14) 0.101(4) Uani 1 2 d S T P . .
N6 N 0.7597(2) 0.3368(5) 0.4225(10) 0.147(3) Uani 1 1 d . U . . .
H6 H 0.781904 0.347831 0.429563 0.176 Uiso 1 1 calc R U . . .
O2W O 0.6895(4) 0.4366(5) 0.1817(10) 0.297(7) Uani 1 1 d . . . . .
N10 N 0.55888(19) 0.4476(4) 0.1402(8) 0.087(3) Uani 0.22(6) 1 d . . P A 3
H10 H 0.555408 0.407961 0.113719 0.104 Uiso 0.22(6) 1 calc R U P A 3
N8 N 0.5325(2) 0.4477(4) 0.6366(8) 0.101(4) Uani 0.59(8) 1 d . . P B 6
H8 H 0.527234 0.408189 0.653873 0.121 Uiso 0.59(8) 1 calc R U P B 6


_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
Mo3 Mo2 2.5809(10) . ?
Mo3 Na1 3.503(3) . ?
Mo3 Na2 3.573(4) . ?
Mo3 O9 1.958(2) . ?
Mo3 O7 1.961(4) . ?
Mo3 O8 1.946(5) . ?
Mo3 N9 2.246(5) . ?
Mo3 N7 2.193(6) . ?
Mo3 O3 1.672(5) . ?
Mo1 Mo1 2.5786(17) 6_565 ?
Mo1 Na1 3.506(4) . ?
Mo1 Na2 3.519(4) . ?
Mo1 O6 1.950(4) . ?
Mo1 O4 1.965(5) . ?
Mo1 O5 1.955(5) . ?
Mo1 N1 2.231(7) . ?
Mo1 O1 1.717(5) . ?
Mo1 N5 2.199(8) . ?
Mo2 Na1 3.5121(19) . ?
Mo2 Na2 3.554(2) . ?
Mo2 O6 1.955(5) . ?
Mo2 O7 1.982(5) . ?
Mo2 O8 1.960(5) . ?
Mo2 N2 2.237(7) . ?
Mo2 O2 1.704(5) . ?
Mo2 N4 2.239(7) . ?
Na1 Na2 3.389(6) . ?
Na1 O9 2.408(6) . ?
Na1 O6 2.412(5) . ?
Na1 O6 2.412(5) 6_565 ?
Na1 O7 2.674(5) . ?
Na1 O7 2.674(5) 6_565 ?
Na1 O4 2.681(7) . ?
Na1 O1W 2.302(9) . ?
Na2 O9 2.456(7) . ?
Na2 O6 2.443(5) . ?
Na2 O6 2.443(5) 6_565 ?
Na2 O8 2.755(5) 6_565 ?
Na2 O8 2.755(5) . ?
Na2 O5 2.662(7) . ?
Na2 O2W 2.403(10) . ?
Na2 O2W 2.403(10) 6_565 ?
N9 N9 1.334(11) 6_565 ?
N9 C7 1.336(8) . ?
N9 N10 1.336(8) . ?
N2 N1 1.348(8) . ?
N2 N3 1.344(9) . ?
N7 N7 1.383(12) 6_565 ?
N7 C5 1.346(9) . ?
N7 N8 1.346(9) . ?
N1 C2 1.335(9) . ?
N5 N4 1.343(9) . ?
N5 N6 1.308(10) . ?
C7 H7 0.9400 . ?
C7 C8 1.338(9) . ?
C5 H5 0.9400 . ?
C5 C6 1.351(10) . ?
N4 C4 1.341(10) . ?
C1 H1 0.9400 . ?
C1 C2 1.348(12) . ?
C1 N3 1.385(11) . ?
C2 H2 0.9400 . ?
N3 H3 0.8700 . ?
C4 H4 0.9400 . ?
C4 C3 1.254(14) . ?
C6 N8 1.351(10) . ?
C3 H3A 0.9400 . ?
C3 N6 1.370(12) . ?
C8 N10 1.338(9) . ?
N6 H6 0.8700 . ?
N10 H10 0.8700 . ?
N8 H8 0.8700 . ?

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
Mo2 Mo3 Na1 68.60(5) . . ?
Mo2 Mo3 Na2 68.38(5) . . ?
Na1 Mo3 Na2 57.22(9) . . ?
O9 Mo3 Mo2 96.20(15) . . ?
O9 Mo3 Na1 41.28(16) . . ?
O9 Mo3 Na2 40.95(17) . . ?
O9 Mo3 O7 90.5(2) . . ?
O9 Mo3 N9 76.2(2) . . ?
O9 Mo3 N7 76.8(2) . . ?
O7 Mo3 Mo2 49.47(14) . . ?
O7 Mo3 Na1 49.24(13) . . ?
O7 Mo3 Na2 94.02(14) . . ?
O7 Mo3 N9 165.17(19) . . ?
O7 Mo3 N7 86.7(2) . . ?
O8 Mo3 Mo2 48.87(13) . . ?
O8 Mo3 Na1 94.41(14) . . ?
O8 Mo3 Na2 49.85(15) . . ?
O8 Mo3 O9 90.8(2) . . ?
O8 Mo3 O7 97.93(19) . . ?
O8 Mo3 N9 88.8(2) . . ?
O8 Mo3 N7 166.8(2) . . ?
N9 Mo3 Mo2 137.28(14) . . ?
N9 Mo3 Na1 117.31(14) . . ?
N9 Mo3 Na2 80.20(15) . . ?
N7 Mo3 Mo2 135.93(14) . . ?
N7 Mo3 Na1 79.20(15) . . ?
N7 Mo3 Na2 117.68(16) . . ?
N7 Mo3 N9 84.0(2) . . ?
O3 Mo3 Mo2 107.0(2) . . ?
O3 Mo3 Na1 150.7(2) . . ?
O3 Mo3 Na2 150.2(2) . . ?
O3 Mo3 O9 156.8(3) . . ?
O3 Mo3 O7 104.8(2) . . ?
O3 Mo3 O8 103.9(3) . . ?
O3 Mo3 N9 86.2(2) . . ?
O3 Mo3 N7 86.7(3) . . ?
Mo1 Mo1 Na1 68.43(3) 6_565 . ?
Mo1 Mo1 Na2 68.51(3) 6_565 . ?
Na1 Mo1 Na2 57.68(9) . . ?
O6 Mo1 Mo1 96.58(13) . 6_565 ?
O6 Mo1 Na1 41.29(13) . . ?
O6 Mo1 Na2 41.88(14) . . ?
O6 Mo1 O4 90.7(2) . . ?
O6 Mo1 O5 90.3(2) . . ?
O6 Mo1 N1 76.7(2) . . ?
O6 Mo1 N5 75.5(3) . . ?
O4 Mo1 Mo1 49.01(14) . 6_565 ?
O4 Mo1 Na1 49.42(17) . . ?
O4 Mo1 Na2 94.38(16) . . ?
O4 Mo1 N1 87.5(2) . . ?
O4 Mo1 N5 165.2(3) . . ?
O5 Mo1 Mo1 48.73(14) . 6_565 ?
O5 Mo1 Na1 93.31(18) . . ?
O5 Mo1 Na2 48.48(19) . . ?
O5 Mo1 O4 97.2(2) . . ?
O5 Mo1 N1 166.3(3) . . ?
O5 Mo1 N5 88.0(3) . . ?
N1 Mo1 Mo1 136.22(16) . 6_565 ?
N1 Mo1 Na1 79.92(17) . . ?
N1 Mo1 Na2 118.5(2) . . ?
O1 Mo1 Mo1 107.2(2) . 6_565 ?
O1 Mo1 Na1 150.7(2) . . ?
O1 Mo1 Na2 149.8(2) . . ?
O1 Mo1 O6 156.3(3) . . ?
O1 Mo1 O4 104.8(3) . . ?
O1 Mo1 O5 105.1(3) . . ?
O1 Mo1 N1 86.0(3) . . ?
O1 Mo1 N5 87.0(3) . . ?
N5 Mo1 Mo1 136.4(2) . 6_565 ?
N5 Mo1 Na1 116.7(2) . . ?
N5 Mo1 Na2 78.72(19) . . ?
N5 Mo1 N1 84.5(3) . . ?
Mo3 Mo2 Na1 68.23(6) . . ?
Mo3 Mo2 Na2 69.16(7) . . ?
Na1 Mo2 Na2 57.31(8) . . ?
O6 Mo2 Mo3 96.36(13) . . ?
O6 Mo2 Na1 41.17(14) . . ?
O6 Mo2 Na2 41.02(14) . . ?
O6 Mo2 O7 90.23(18) . . ?
O6 Mo2 O8 91.38(18) . . ?
O6 Mo2 N2 76.0(2) . . ?
O6 Mo2 N4 75.8(3) . . ?
O7 Mo2 Mo3 48.77(12) . . ?
O7 Mo2 Na1 49.10(14) . . ?
O7 Mo2 Na2 94.21(14) . . ?
O7 Mo2 N2 88.1(2) . . ?
O7 Mo2 N4 165.0(3) . . ?
O8 Mo2 Mo3 48.40(15) . . ?
O8 Mo2 Na1 93.88(14) . . ?
O8 Mo2 Na2 50.37(15) . . ?
O8 Mo2 O7 96.76(19) . . ?
O8 Mo2 N2 166.5(3) . . ?
O8 Mo2 N4 89.2(2) . . ?
N2 Mo2 Mo3 136.53(17) . . ?
N2 Mo2 Na1 79.76(18) . . ?
N2 Mo2 Na2 116.9(2) . . ?
N2 Mo2 N4 83.3(3) . . ?
O2 Mo2 Mo3 106.0(2) . . ?
O2 Mo2 Na1 149.8(2) . . ?
O2 Mo2 Na2 150.6(2) . . ?
O2 Mo2 O6 157.6(2) . . ?
O2 Mo2 O7 103.9(3) . . ?
O2 Mo2 O8 103.8(2) . . ?
O2 Mo2 N2 87.1(3) . . ?
O2 Mo2 N4 87.9(3) . . ?
N4 Mo2 Mo3 137.11(17) . . ?
N4 Mo2 Na1 116.9(2) . . ?
N4 Mo2 Na2 78.9(2) . . ?
Mo3 Na1 Mo3 61.44(6) . 6_565 ?
Mo3 Na1 Mo1 99.65(7) . . ?
Mo3 Na1 Mo1 122.91(11) 6_565 . ?
Mo3 Na1 Mo1 122.91(11) . 6_565 ?
Mo3 Na1 Mo1 99.64(7) 6_565 6_565 ?
Mo1 Na1 Mo1 43.15(5) . 6_565 ?
Na2 Na1 Mo3 62.43(8) . 6_565 ?
Na2 Na1 Mo3 62.43(8) . . ?
Na2 Na1 Mo1 61.36(9) . . ?
Na2 Na1 Mo1 61.36(9) . 6_565 ?
O9 Na1 Mo3 32.45(5) . 6_565 ?
O9 Na1 Mo3 32.45(5) . . ?
O9 Na1 Mo1 104.29(17) . . ?
O9 Na1 Mo1 104.29(17) . 6_565 ?
O9 Na1 Na2 46.43(16) . . ?
O9 Na1 O6 77.26(17) . . ?
O9 Na1 O6 77.26(17) . 6_565 ?
O9 Na1 O7 66.19(12) . 6_565 ?
O9 Na1 O7 66.18(12) . . ?
O9 Na1 O4 132.1(3) . . ?
O6 Na1 Mo3 104.88(15) . 6_565 ?
O6 Na1 Mo3 104.88(15) 6_565 . ?
O6 Na1 Mo3 67.42(12) 6_565 6_565 ?
O6 Na1 Mo3 67.42(12) . . ?
O6 Na1 Mo1 32.23(11) 6_565 6_565 ?
O6 Na1 Mo1 67.37(14) 6_565 . ?
O6 Na1 Mo1 67.37(14) . 6_565 ?
O6 Na1 Mo1 32.23(11) . . ?
O6 Na1 Na2 46.11(12) . . ?
O6 Na1 Na2 46.11(12) 6_565 . ?
O6 Na1 O6 77.7(2) . 6_565 ?
O6 Na1 O7 132.8(2) . 6_565 ?
O6 Na1 O7 66.31(15) . . ?
O6 Na1 O7 132.8(2) 6_565 . ?
O6 Na1 O7 66.30(15) 6_565 6_565 ?
O6 Na1 O4 66.03(17) . . ?
O6 Na1 O4 66.03(17) 6_565 . ?
O7 Na1 Mo3 33.76(10) . . ?
O7 Na1 Mo3 92.85(13) . 6_565 ?
O7 Na1 Mo3 33.76(10) 6_565 6_565 ?
O7 Na1 Mo3 92.85(13) 6_565 . ?
O7 Na1 Mo1 133.67(14) . 6_565 ?
O7 Na1 Mo1 93.22(11) 6_565 6_565 ?
O7 Na1 Mo1 133.67(14) 6_565 . ?
O7 Na1 Mo1 93.22(11) . . ?
O7 Na1 Na2 86.72(13) . . ?
O7 Na1 Na2 86.72(13) 6_565 . ?
O7 Na1 O7 119.2(2) . 6_565 ?
O7 Na1 O4 119.81(12) 6_565 . ?
O7 Na1 O4 119.81(12) . . ?
O4 Na1 Mo3 133.43(14) . 6_565 ?
O4 Na1 Mo3 133.44(14) . . ?
O4 Na1 Mo1 33.83(12) . . ?
O4 Na1 Mo1 33.83(12) . 6_565 ?
O4 Na1 Na2 85.68(19) . . ?
O1W Na1 Mo3 114.2(3) . 6_565 ?
O1W Na1 Mo3 114.2(3) . . ?
O1W Na1 Mo1 122.3(3) . . ?
O1W Na1 Mo1 122.3(3) . 6_565 ?
O1W Na1 Na2 175.9(3) . . ?
O1W Na1 O9 129.5(3) . . ?
O1W Na1 O6 135.78(18) . . ?
O1W Na1 O6 135.78(18) . 6_565 ?
O1W Na1 O7 91.23(19) . 6_565 ?
O1W Na1 O7 91.23(19) . . ?
O1W Na1 O4 98.4(3) . . ?
Mo1 Na2 Mo1 42.98(5) . 6_565 ?
Mo1 Na2 Mo2 60.85(5) . . ?
Mo1 Na2 Mo2 98.56(9) 6_565 . ?
Na1 Na2 Mo1 60.96(9) . . ?
Na1 Na2 Mo1 60.96(9) . 6_565 ?
Na1 Na2 Mo2 60.72(6) . . ?
O9 Na2 Mo1 102.83(17) . . ?
O9 Na2 Mo1 102.83(17) . 6_565 ?
O9 Na2 Mo2 66.08(8) . . ?
O9 Na2 Na1 45.25(16) . . ?
O9 Na2 O8 64.15(14) . . ?
O9 Na2 O8 64.15(14) . 6_565 ?
O9 Na2 O5 129.9(3) . . ?
O6 Na2 Mo1 32.19(12) . . ?
O6 Na2 Mo1 66.89(14) 6_565 . ?
O6 Na2 Mo1 32.19(12) 6_565 6_565 ?
O6 Na2 Mo1 66.89(14) . 6_565 ?
O6 Na2 Mo2 102.95(16) 6_565 . ?
O6 Na2 Mo2 31.69(11) . . ?
O6 Na2 Na1 45.37(13) 6_565 . ?
O6 Na2 Na1 45.37(13) . . ?
O6 Na2 O9 75.78(18) . . ?
O6 Na2 O9 75.79(18) 6_565 . ?
O6 Na2 O6 76.5(2) 6_565 . ?
O6 Na2 O8 129.3(2) 6_565 . ?
O6 Na2 O8 64.91(15) 6_565 6_565 ?
O6 Na2 O8 64.91(15) . . ?
O6 Na2 O8 129.3(2) . 6_565 ?
O6 Na2 O5 65.53(18) . . ?
O6 Na2 O5 65.53(18) 6_565 . ?
O8 Na2 Mo1 92.33(11) . . ?
O8 Na2 Mo1 92.33(11) 6_565 6_565 ?
O8 Na2 Mo1 131.79(15) . 6_565 ?
O8 Na2 Mo1 131.79(15) 6_565 . ?
O8 Na2 Mo2 130.23(18) 6_565 . ?
O8 Na2 Mo2 33.23(10) . . ?
O8 Na2 Na1 83.96(14) 6_565 . ?
O8 Na2 Na1 83.96(14) . . ?
O8 Na2 O8 117.3(2) . 6_565 ?
O5 Na2 Mo1 33.35(12) . 6_565 ?
O5 Na2 Mo1 33.35(12) . . ?
O5 Na2 Mo2 92.32(11) . . ?
O5 Na2 Na1 84.69(19) . . ?
O5 Na2 O8 119.85(12) . . ?
O5 Na2 O8 119.85(12) . 6_565 ?
O2W Na2 Mo1 125.0(4) 6_565 . ?
O2W Na2 Mo1 99.8(4) 6_565 6_565 ?
O2W Na2 Mo1 99.7(4) . . ?
O2W Na2 Mo1 125.0(4) . 6_565 ?
O2W Na2 Mo2 86.1(2) . . ?
O2W Na2 Mo2 152.8(3) 6_565 . ?
O2W Na2 Na1 146.4(2) 6_565 . ?
O2W Na2 Na1 146.4(2) . . ?
O2W Na2 O9 128.1(3) 6_565 . ?
O2W Na2 O9 128.1(3) . . ?
O2W Na2 O6 155.8(4) . 6_565 ?
O2W Na2 O6 103.3(3) . . ?
O2W Na2 O6 155.8(4) 6_565 . ?
O2W Na2 O6 103.3(3) 6_565 6_565 ?
O2W Na2 O8 68.8(3) . . ?
O2W Na2 O8 68.8(3) 6_565 6_565 ?
O2W Na2 O8 125.4(4) . 6_565 ?
O2W Na2 O8 125.4(4) 6_565 . ?
O2W Na2 O5 92.0(4) 6_565 . ?
O2W Na2 O5 92.0(4) . . ?
O2W Na2 O2W 66.9(5) 6_565 . ?
Mo3 O9 Mo3 132.1(3) . 6_565 ?
Mo3 O9 Na1 106.27(17) . . ?
Mo3 O9 Na1 106.27(17) 6_565 . ?
Mo3 O9 Na2 107.55(17) . . ?
Mo3 O9 Na2 107.55(17) 6_565 . ?
Na1 O9 Na2 88.3(2) . . ?
Mo1 O6 Mo2 133.1(2) . . ?
Mo1 O6 Na1 106.5(2) . . ?
Mo1 O6 Na2 105.9(2) . . ?
Mo2 O6 Na1 106.6(2) . . ?
Mo2 O6 Na2 107.30(19) . . ?
Na1 O6 Na2 88.52(18) . . ?
Mo3 O7 Mo2 81.76(17) . . ?
Mo3 O7 Na1 97.00(18) . . ?
Mo2 O7 Na1 96.82(18) . . ?
Mo1 O4 Mo1 82.0(3) . 6_565 ?
Mo1 O4 Na1 96.7(2) . . ?
Mo1 O4 Na1 96.8(2) 6_565 . ?
Mo3 O8 Mo2 82.73(19) . . ?
Mo3 O8 Na2 97.47(19) . . ?
Mo2 O8 Na2 96.40(19) . . ?
Mo1 O5 Mo1 82.5(3) 6_565 . ?
Mo1 O5 Na2 98.2(2) . . ?
Mo1 O5 Na2 98.2(2) 6_565 . ?
N9 N9 Mo3 119.99(14) 6_565 . ?
N9 N9 C7 108.7(4) 6_565 . ?
N9 N9 N10 108.7(4) 6_565 . ?
C7 N9 Mo3 131.3(5) . . ?
N10 N9 Mo3 131.3(5) . . ?
N1 N2 Mo2 120.8(6) . . ?
N3 N2 Mo2 129.4(7) . . ?
N3 N2 N1 109.8(7) . . ?
N7 N7 Mo3 120.05(15) 6_565 . ?
C5 N7 Mo3 132.6(6) . . ?
N8 N7 Mo3 132.6(6) . . ?
N2 N1 Mo1 119.2(6) . . ?
C2 N1 Mo1 132.7(7) . . ?
C2 N1 N2 108.1(7) . . ?
N4 N5 Mo1 122.0(6) . . ?
N6 N5 Mo1 132.9(8) . . ?
N6 N5 N4 105.0(8) . . ?
N9 C7 H7 126.8 . . ?
N9 C7 C8 106.4(9) . . ?
C8 C7 H7 126.8 . . ?
N7 C5 H5 125.6 . . ?
N7 C5 C6 108.8(10) . . ?
C6 C5 H5 125.6 . . ?
N5 N4 Mo2 118.6(6) . . ?
C4 N4 Mo2 128.8(8) . . ?
C4 N4 N5 112.6(8) . . ?
C2 C1 H1 125.8 . . ?
C2 C1 N3 108.4(9) . . ?
N3 C1 H1 125.8 . . ?
N1 C2 C1 108.1(9) . . ?
N1 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
N2 N3 C1 105.5(9) . . ?
N2 N3 H3 127.2 . . ?
C1 N3 H3 127.2 . . ?
N4 C4 H4 128.5 . . ?
C3 C4 N4 102.9(10) . . ?
C3 C4 H4 128.5 . . ?
C5 C6 C5 107.8(14) 6_565 . ?
C4 C3 H3A 123.2 . . ?
C4 C3 N6 113.6(11) . . ?
N6 C3 H3A 123.2 . . ?
N5 N6 C3 105.9(9) . . ?
N5 N6 H6 127.1 . . ?
C3 N6 H6 127.1 . . ?
N9 N10 C8 106.4(9) . . ?
N9 N10 H10 126.8 . . ?
C8 N10 H10 126.8 . . ?
N7 N8 C6 108.8(10) . . ?
N7 N8 H8 125.6 . . ?
C6 N8 H8 125.6 . . ?

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
Mo3 N9 C7 C8 179.8(6) . . . . ?
Mo3 N9 N10 C8 179.8(6) . . . . ?
Mo3 N7 C5 C6 -179.2(7) . . . . ?
Mo3 N7 N8 C6 -179.2(7) . . . . ?
Mo1 N1 C2 C1 179.0(6) . . . . ?
Mo1 N5 N4 Mo2 2.1(8) . . . . ?
Mo1 N5 N4 C4 -179.4(6) . . . . ?
Mo1 N5 N6 C3 178.2(7) . . . . ?
Mo2 N2 N1 Mo1 -1.1(7) . . . . ?
Mo2 N2 N1 C2 178.1(5) . . . . ?
Mo2 N2 N3 C1 -177.5(5) . . . . ?
Mo2 N4 C4 C3 -179.7(7) . . . . ?
N9 N9 C7 C8 0.5(8) 6_565 . . . ?
N9 N9 N10 C8 0.5(8) 6_565 . . . ?
N9 C7 C8 C7 -0.7(14) . . . 6_565 ?
N2 N1 C2 C1 -0.1(10) . . . . ?
N7 N7 C5 C6 1.6(8) 6_565 . . . ?
N7 N7 N8 C6 1.6(8) 6_565 . . . ?
N7 C5 C6 C5 -2.6(13) . . . 6_565 ?
N1 N2 N3 C1 1.2(9) . . . . ?
N5 N4 C4 C3 2.0(12) . . . . ?
N4 N5 N6 C3 1.9(10) . . . . ?
N4 C4 C3 N6 -0.7(14) . . . . ?
C2 C1 N3 N2 -1.3(10) . . . . ?
N3 N2 N1 Mo1 -180.0(5) . . . . ?
N3 N2 N1 C2 -0.7(9) . . . . ?
N3 C1 C2 N1 0.8(11) . . . . ?
C4 C3 N6 N5 -0.8(14) . . . . ?
N6 N5 N4 Mo2 178.9(6) . . . . ?
N6 N5 N4 C4 -2.6(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.529 2138.5 147.8 '14 H2O'
2 0.500 0.000 -0.674 2138.5 147.8 '14 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.875
####################################################################### 
# 
# 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_exp_1728_sq
_database_code_depnum_ccdc_archive 'CCDC 2232988'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H16 Mo6 N18 Na O17, 10[H2O]'
_chemical_formula_sum            'C12 H17 Mo6 N18 Na O17'
_chemical_formula_weight         1284.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.0562(5)
_cell_length_b                   20.0622(3)
_cell_length_c                   11.1147(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.591(2)
_cell_angle_gamma                90
_cell_volume                     5569.24(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10220
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.9880
_cell_measurement_theta_min      4.7730
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    11.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23822
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.461
_diffrn_reflns_theta_max         66.461
_diffrn_reflns_theta_min         2.825
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  38.00   0.50    0.70    --  -37.61  19.00  30.00  126
  2  ω    -17.00  43.00   0.50    0.70    --  -37.61  19.00 -60.00  120
  3  ω    -22.00   9.00   0.50    0.70    --  -37.61  19.00 -90.00   62
  4  ω    -23.00   9.00   0.50    0.70    --   39.18 -77.00   0.00   64
  5  ω     12.00  76.00   0.50    0.70    --   39.18 -77.00   0.00  128
  6  ω     22.00  48.00   0.50    2.80    --   96.86-111.00  30.00   52
  7  ω     51.00  77.00   0.50    2.80    --   96.86-111.00  30.00   52
  8  ω     83.00 111.00   0.50    2.80    --   96.86-111.00  30.00   56
  9  ω     69.00  95.00   0.50    0.70    --   39.18-178.00 120.00   52
 10  ω     28.00 108.00   0.50    2.80    --   96.86 -94.00 150.00  160
 11  ω     35.00  71.00   0.50    2.80    --   96.86 -61.00  30.00   72
 12  ω     22.00  68.00   0.50    2.80    --   96.86 -77.00  30.00   92
 13  ω     32.00 103.00   0.50    2.80    --   96.86-111.00 -60.00  142
 14  ω     17.00  50.00   0.50    2.80    --   96.86 -45.00 -30.00   66
 15  ω     15.00 107.00   0.50    2.80    --   96.86 -94.00 -60.00  184
 16  ω      1.00 119.00   0.50    0.70    --   39.18  38.00-180.00  236
 17  ω    125.00 178.00   0.50    2.80    --   96.86  45.00-120.00  106
 18  ω    120.00 146.00   0.50    2.80    --   96.86  61.00 -30.00   52
 19  ω     63.00 121.00   0.50    2.80    --   96.86  45.00-120.00  116
 20  ω     69.00 107.00   0.50    2.80    --   96.86  61.00 -30.00   76
 21  ω     64.00 164.00   0.50    2.80    --   96.86  45.00-150.00  200
 22  ω     86.00 144.00   0.50    2.80    --   96.86 178.00-180.00  116
 23  ω     65.00 112.00   0.50    0.70    --   39.18 178.00 -90.00   94
 24  ω     60.00 148.00   0.50    2.80    --   96.86 178.00-120.00  176
 25  ω     67.00 158.00   0.50    2.80    --   96.86  61.00 120.00  182
 26  ω    -18.00  64.00   0.50    0.70    --   39.18 -57.00-150.00  164
 27  ω    -71.00 -24.00   0.50    2.80    --  -95.29 -15.00  90.00   94
 28  ω    -51.00 -17.00   0.50    2.80    --  -95.29  45.00 -30.00   68
 29  ω    -61.00 -18.00   0.50    2.80    --  -95.29 111.00 -30.00   86
 30  ω   -101.00 -75.00   0.50    2.80    --  -95.29  77.00 -90.00   52
 31  ω   -175.00 -85.00   0.50    2.80    --  -95.29 -15.00  90.00  180
 32  ω    -64.00 -39.00   0.50    2.80    --  -95.29 178.00 150.00   50
 33  ω   -120.00 -88.00   0.50    2.80    --  -95.29 178.00 150.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0616029000
_diffrn_orient_matrix_UB_12      0.0031314000
_diffrn_orient_matrix_UB_13      0.0066298000
_diffrn_orient_matrix_UB_21      0.0031761000
_diffrn_orient_matrix_UB_22      -0.0486638000
_diffrn_orient_matrix_UB_23      0.1075857000
_diffrn_orient_matrix_UB_31      0.0006990000
_diffrn_orient_matrix_UB_32      -0.0593123000
_diffrn_orient_matrix_UB_33      -0.0878390000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4359
_reflns_number_total             5004
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.661
_refine_diff_density_min         -2.513
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.000093(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.041
_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)+(0.1113P)²+29.0594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{C7, N10}
{N8, C5}
3. Restrained distances
 C8-H8A
 0.93 with sigma of 0.001
 N7-N8 \\sim N7-C5
 with sigma of 0.02
 N8-C6 \\sim C5-C6
 with sigma of 0.02
4. Rigid bond restraints
 O1W, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
O1W \\sim O9: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
Na1 \\sim O2W: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.001 within 2A
Uanis(C7) = Uanis(N10)
Uanis(N8) = Uanis(N8)
Uanis(N8) = Uanis(C5)
6. Others
 Fixed Sof: N10(0.5) H10(0.5) N8(0.5) H8(0.5) C7(0.5) H7(0.5) C5(0.5) H5(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C4(H4), N6(H6), N3(H3), N10(H10), N8(H8), C3(H3A), C1(H1), C2(H2), C7(H7),
 C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mo1 Mo 0.20616(3) 0.43610(3) 0.88042(5) 0.0668(2) Uani 1 1 d . . . . .
Mo3 Mo 0.36236(3) 0.40618(3) 0.56203(5) 0.0711(2) Uani 1 1 d . . . . .
Mo2 Mo 0.29915(3) 0.34231(3) 0.69133(5) 0.0769(2) Uani 1 1 d . . . . .
Na1 Na 0.2695(3) 0.500000 0.6616(5) 0.1118(15) Uani 1 2 d S TU P . .
O6 O 0.2674(2) 0.4368(2) 0.7519(4) 0.0684(12) Uani 1 1 d . U . . .
O9 O 0.3302(4) 0.500000 0.6228(8) 0.0877(17) Uani 1 2 d S TU P . .
O4 O 0.2512(3) 0.500000 0.9703(5) 0.0658(16) Uani 1 2 d S T P . .
O7 O 0.3688(2) 0.3820(2) 0.7320(4) 0.0719(12) Uani 1 1 d . . . . .
O5 O 0.1709(3) 0.500000 0.7701(6) 0.0734(18) Uani 1 2 d S T P . .
O8 O 0.2878(2) 0.3816(3) 0.5319(4) 0.0829(15) Uani 1 1 d . . . . .
O1 O 0.1606(3) 0.4124(3) 0.9751(5) 0.0877(16) Uani 1 1 d . . . . .
N4 N 0.2626(3) 0.3595(3) 0.9531(5) 0.0713(15) Uani 1 1 d . . . . .
N9 N 0.4330(3) 0.4670(3) 0.6054(5) 0.0718(15) Uani 1 1 d . . . . .
N7 N 0.3516(3) 0.4663(4) 0.3972(5) 0.0777(17) Uani 1 1 d D . . . .
N2 N 0.1795(3) 0.3579(4) 0.7488(6) 0.0835(19) Uani 1 1 d . . . . .
N5 N 0.2964(3) 0.3265(3) 0.8869(6) 0.0748(16) Uani 1 1 d . . . . .
O3 O 0.3981(3) 0.3481(3) 0.4930(6) 0.0986(19) Uani 1 1 d . . . . .
N1 N 0.2123(3) 0.3243(4) 0.6830(6) 0.085(2) Uani 1 1 d . . . . .
O2 O 0.3109(3) 0.2606(3) 0.6676(6) 0.107(2) Uani 1 1 d . . . . .
C4 C 0.2718(3) 0.3388(3) 1.0664(6) 0.0701(18) Uani 1 1 d . . . . .
H4 H 0.254556 0.353863 1.134486 0.084 Uiso 1 1 calc R U . . .
N6 N 0.3254(3) 0.2850(3) 0.9541(7) 0.0878(19) Uani 1 1 d . . . . .
H6 H 0.349926 0.257623 0.930534 0.105 Uiso 1 1 calc R U . . .
N3 N 0.1293(3) 0.3371(4) 0.7269(7) 0.099(2) Uani 1 1 d . . . . .
H3 H 0.100788 0.352112 0.759426 0.119 Uiso 1 1 calc R U . . .
N10 N 0.4824(3) 0.4460(5) 0.6427(7) 0.090(2) Uani 0.5 1 d . . P A 4
H10 H 0.492930 0.404250 0.649826 0.108 Uiso 0.5 1 calc R U P A 4
N8 N 0.3457(4) 0.4436(6) 0.2850(7) 0.114(3) Uani 0.5 1 d D . P B 5
H8 H 0.344934 0.401639 0.261706 0.136 Uiso 0.5 1 calc R U P B 5
C3 C 0.3105(4) 0.2920(4) 1.0657(8) 0.089(2) Uani 1 1 d . . . . .
H3A H 0.324846 0.267859 1.134274 0.106 Uiso 1 1 calc R U . . .
C8 C 0.5130(5) 0.500000 0.6674(11) 0.099(4) Uani 1 2 d DS T P . .
C1 C 0.1314(6) 0.2885(6) 0.6446(10) 0.116(4) Uani 1 1 d . . . . .
H1 H 0.101631 0.263107 0.612044 0.140 Uiso 1 1 calc R U . . .
C2 C 0.1797(5) 0.2817(5) 0.6167(8) 0.106(4) Uani 1 1 d . . . . .
H2 H 0.191068 0.251318 0.558335 0.128 Uiso 1 1 calc R U . . .
C6 C 0.3411(7) 0.500000 0.2115(13) 0.139(8) Uani 1 2 d DS T P . .
C7 C 0.4824(3) 0.4460(5) 0.6427(7) 0.090(2) Uani 0.5 1 d . . P A 2
H7 H 0.493764 0.400926 0.650389 0.108 Uiso 0.5 1 calc R U P A 2
C5 C 0.3457(4) 0.4436(6) 0.2850(7) 0.114(3) Uani 0.5 1 d D . P B 6
H5 H 0.344870 0.398304 0.259852 0.136 Uiso 0.5 1 calc R U P B 6
H8A H 0.5329(17) 0.500000 0.600(3) 0.136 Uiso 1 2 d DS U P C 2
O1W O 0.3094(4) 0.500000 0.7642(8) 0.0950(17) Uani 1 2 d S TU P . .
O2W O 0.2208(5) 0.500000 0.5453(9) 0.1132(16) Uani 1 2 d S TU 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
Mo1 Mo1 2.5639(12) 6_565 ?
Mo1 Na1 3.271(6) . ?
Mo1 O6 2.179(5) . ?
Mo1 O4 1.932(5) . ?
Mo1 O5 1.937(5) . ?
Mo1 O1 1.682(6) . ?
Mo1 N4 2.198(7) . ?
Mo1 N2 2.212(7) . ?
Mo3 Mo2 2.5651(9) . ?
Mo3 Na1 3.254(5) . ?
Mo3 O9 2.177(4) . ?
Mo3 O7 1.945(5) . ?
Mo3 O8 1.934(6) . ?
Mo3 N9 2.173(7) . ?
Mo3 N7 2.192(7) . ?
Mo3 O3 1.691(6) . ?
Mo2 Na1 3.2603(18) . ?
Mo2 O6 2.183(5) . ?
Mo2 O7 1.938(6) . ?
Mo2 O8 1.940(6) . ?
Mo2 N5 2.203(6) . ?
Mo2 N1 2.201(8) . ?
Mo2 O2 1.690(6) . ?
Na1 O6 1.621(6) . ?
Na1 O6 1.621(6) 6_565 ?
Na1 O9 1.612(11) . ?
Na1 O5 2.836(10) . ?
Na1 O8 2.834(6) 6_565 ?
Na1 O8 2.834(6) . ?
Na1 O1W 1.455(12) . ?
Na1 O2W 1.705(13) . ?
O6 O1W 1.646(8) . ?
O9 O1W 1.694(12) . ?
N4 N5 1.340(9) . ?
N4 C4 1.329(9) . ?
N9 N9 1.322(13) 6_565 ?
N9 N10 1.342(10) . ?
N9 C7 1.342(10) . ?
N7 N7 1.353(15) 6_565 ?
N7 N8 1.325(10) . ?
N7 C5 1.325(10) . ?
N2 N1 1.328(11) . ?
N2 N3 1.327(10) . ?
N5 N6 1.302(10) . ?
N1 C2 1.358(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.349(13) . ?
N6 H6 0.8800 . ?
N6 C3 1.331(12) . ?
N3 H3 0.8800 . ?
N3 C1 1.341(14) . ?
N10 H10 0.8800 . ?
N10 C8 1.342(12) . ?
N8 H8 0.8800 . ?
N8 C6 1.395(13) . ?
C3 H3A 0.9500 . ?
C8 C7 1.342(12) . ?
C8 H8A 0.9300(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.281(17) . ?
C2 H2 0.9500 . ?
C6 C5 1.395(13) . ?
C7 H7 0.9500 . ?
C5 H5 0.9500 . ?

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
Mo1 Mo1 Na1 66.93(4) 6_565 . ?
O6 Mo1 Mo1 89.62(13) . 6_565 ?
O6 Mo1 Na1 25.92(15) . . ?
O6 Mo1 N4 77.3(2) . . ?
O6 Mo1 N2 76.3(2) . . ?
O4 Mo1 Mo1 48.44(13) . 6_565 ?
O4 Mo1 Na1 80.0(2) . . ?
O4 Mo1 O6 85.5(2) . . ?
O4 Mo1 O5 96.1(2) . . ?
O4 Mo1 N4 86.7(2) . . ?
O4 Mo1 N2 161.0(3) . . ?
O5 Mo1 Mo1 48.57(14) . 6_565 ?
O5 Mo1 Na1 59.6(2) . . ?
O5 Mo1 O6 83.7(3) . . ?
O5 Mo1 N4 160.5(3) . . ?
O5 Mo1 N2 87.3(2) . . ?
O1 Mo1 Mo1 106.4(2) . 6_565 ?
O1 Mo1 Na1 166.0(3) . . ?
O1 Mo1 O6 164.0(3) . . ?
O1 Mo1 O4 105.2(3) . . ?
O1 Mo1 O5 106.6(3) . . ?
O1 Mo1 N4 91.2(3) . . ?
O1 Mo1 N2 91.6(3) . . ?
N4 Mo1 Mo1 134.35(16) . 6_565 ?
N4 Mo1 Na1 102.18(19) . . ?
N4 Mo1 N2 84.2(3) . . ?
N2 Mo1 Mo1 135.19(19) . 6_565 ?
N2 Mo1 Na1 85.72(19) . . ?
Mo2 Mo3 Na1 66.94(7) . . ?
O9 Mo3 Mo2 89.85(19) . . ?
O9 Mo3 Na1 26.0(2) . . ?
O9 Mo3 N7 76.1(3) . . ?
O7 Mo3 Mo2 48.54(16) . . ?
O7 Mo3 Na1 79.63(18) . . ?
O7 Mo3 O9 85.3(3) . . ?
O7 Mo3 N9 85.5(2) . . ?
O7 Mo3 N7 160.8(2) . . ?
O8 Mo3 Mo2 48.63(17) . . ?
O8 Mo3 Na1 59.97(19) . . ?
O8 Mo3 O9 84.1(3) . . ?
O8 Mo3 O7 96.2(2) . . ?
O8 Mo3 N9 160.0(3) . . ?
O8 Mo3 N7 86.7(2) . . ?
N9 Mo3 Mo2 133.24(15) . . ?
N9 Mo3 Na1 101.04(18) . . ?
N9 Mo3 O9 76.2(3) . . ?
N9 Mo3 N7 85.4(2) . . ?
N7 Mo3 Mo2 134.66(17) . . ?
N7 Mo3 Na1 85.5(2) . . ?
O3 Mo3 Mo2 106.4(2) . . ?
O3 Mo3 Na1 166.4(3) . . ?
O3 Mo3 O9 163.7(3) . . ?
O3 Mo3 O7 105.2(3) . . ?
O3 Mo3 O8 106.5(3) . . ?
O3 Mo3 N9 92.1(3) . . ?
O3 Mo3 N7 92.0(3) . . ?
Mo3 Mo2 Na1 66.68(11) . . ?
O6 Mo2 Mo3 89.74(13) . . ?
O6 Mo2 Na1 26.24(16) . . ?
O6 Mo2 N5 77.3(2) . . ?
O6 Mo2 N1 76.8(2) . . ?
O7 Mo2 Mo3 48.78(15) . . ?
O7 Mo2 Na1 79.55(19) . . ?
O7 Mo2 O6 85.1(2) . . ?
O7 Mo2 O8 96.3(2) . . ?
O7 Mo2 N5 85.9(2) . . ?
O7 Mo2 N1 161.1(2) . . ?
O8 Mo2 Mo3 48.45(17) . . ?
O8 Mo2 Na1 59.8(2) . . ?
O8 Mo2 O6 84.2(2) . . ?
O8 Mo2 N5 161.1(3) . . ?
O8 Mo2 N1 87.5(3) . . ?
N5 Mo2 Mo3 133.97(18) . . ?
N5 Mo2 Na1 102.40(19) . . ?
N1 Mo2 Mo3 135.32(19) . . ?
N1 Mo2 Na1 86.5(2) . . ?
N1 Mo2 N5 84.8(3) . . ?
O2 Mo2 Mo3 105.9(2) . . ?
O2 Mo2 Na1 165.1(3) . . ?
O2 Mo2 O6 164.4(3) . . ?
O2 Mo2 O7 105.7(3) . . ?
O2 Mo2 O8 105.4(3) . . ?
O2 Mo2 N5 92.0(3) . . ?
O2 Mo2 N1 91.1(3) . . ?
Mo3 Na1 Mo3 70.68(13) 6_565 . ?
Mo3 Na1 Mo2 46.38(5) 6_565 6_565 ?
Mo3 Na1 Mo2 115.64(19) . 6_565 ?
Mo3 Na1 Mo2 115.64(19) 6_565 . ?
Mo3 Na1 Mo2 46.38(5) . . ?
Mo2 Na1 Mo2 152.0(2) . 6_565 ?
O6 Na1 Mo3 136.3(4) . 6_565 ?
O6 Na1 Mo3 136.3(4) 6_565 . ?
O6 Na1 Mo3 79.5(2) 6_565 6_565 ?
O6 Na1 Mo3 79.5(2) . . ?
O6 Na1 Mo2 36.56(18) 6_565 6_565 ?
O6 Na1 Mo2 135.6(3) 6_565 . ?
O6 Na1 Mo2 135.6(3) . 6_565 ?
O6 Na1 Mo2 36.56(18) . . ?
O6 Na1 O6 102.9(5) 6_565 . ?
O6 Na1 O5 70.3(3) 6_565 . ?
O6 Na1 O5 70.3(3) . . ?
O6 Na1 O8 71.0(2) . . ?
O6 Na1 O8 170.1(4) . 6_565 ?
O6 Na1 O8 170.1(4) 6_565 . ?
O6 Na1 O8 71.0(2) 6_565 6_565 ?
O6 Na1 O2W 114.4(4) . . ?
O6 Na1 O2W 114.4(4) 6_565 . ?
O9 Na1 Mo3 36.35(10) . . ?
O9 Na1 Mo3 36.35(10) . 6_565 ?
O9 Na1 Mo2 79.36(13) . . ?
O9 Na1 Mo2 79.36(13) . 6_565 ?
O9 Na1 O6 104.1(4) . 6_565 ?
O9 Na1 O6 104.1(4) . . ?
O9 Na1 O5 170.3(5) . . ?
O9 Na1 O8 70.7(2) . . ?
O9 Na1 O8 70.7(2) . 6_565 ?
O9 Na1 O2W 115.5(6) . . ?
O5 Na1 Mo3 144.65(7) . 6_565 ?
O5 Na1 Mo3 144.65(7) . . ?
O5 Na1 Mo2 98.97(12) . . ?
O5 Na1 Mo2 98.97(12) . 6_565 ?
O8 Na1 Mo3 99.4(2) 6_565 . ?
O8 Na1 Mo3 36.23(13) 6_565 6_565 ?
O8 Na1 Mo3 36.23(13) . . ?
O8 Na1 Mo3 99.4(2) . 6_565 ?
O8 Na1 Mo2 36.28(12) 6_565 6_565 ?
O8 Na1 Mo2 36.28(12) . . ?
O8 Na1 Mo2 145.1(2) . 6_565 ?
O8 Na1 Mo2 145.1(2) 6_565 . ?
O8 Na1 O5 113.5(2) . . ?
O8 Na1 O5 113.5(2) 6_565 . ?
O8 Na1 O8 113.8(3) 6_565 . ?
O1W Na1 Mo3 78.6(4) . . ?
O1W Na1 Mo3 78.6(4) . 6_565 ?
O1W Na1 Mo2 77.52(13) . 6_565 ?
O1W Na1 Mo2 77.52(13) . . ?
O1W Na1 O6 64.5(3) . . ?
O1W Na1 O6 64.5(3) . 6_565 ?
O1W Na1 O9 66.8(6) . . ?
O1W Na1 O5 103.5(5) . . ?
O1W Na1 O8 105.6(3) . 6_565 ?
O1W Na1 O8 105.6(3) . . ?
O1W Na1 O2W 177.7(7) . . ?
O2W Na1 Mo3 103.3(4) . . ?
O2W Na1 Mo3 103.3(4) . 6_565 ?
O2W Na1 Mo2 102.72(12) . 6_565 ?
O2W Na1 Mo2 102.72(12) . . ?
O2W Na1 O5 74.2(5) . . ?
O2W Na1 O8 75.5(3) . . ?
O2W Na1 O8 75.5(3) . 6_565 ?
Mo1 O6 Mo2 119.3(2) . . ?
Na1 O6 Mo1 118.1(3) . . ?
Na1 O6 Mo2 117.2(3) . . ?
Na1 O6 O1W 52.9(4) . . ?
O1W O6 Mo1 115.5(4) . . ?
O1W O6 Mo2 116.6(4) . . ?
Mo3 O9 Mo3 119.7(4) 6_565 . ?
Na1 O9 Mo3 117.6(2) . 6_565 ?
Na1 O9 Mo3 117.6(2) . . ?
Na1 O9 O1W 52.2(5) . . ?
O1W O9 Mo3 115.9(2) . 6_565 ?
O1W O9 Mo3 115.9(2) . . ?
Mo1 O4 Mo1 83.1(3) . 6_565 ?
Mo2 O7 Mo3 82.7(2) . . ?
Mo1 O5 Mo1 82.9(3) . 6_565 ?
Mo1 O5 Na1 84.3(3) . . ?
Mo1 O5 Na1 84.3(3) 6_565 . ?
Mo3 O8 Mo2 82.9(2) . . ?
Mo3 O8 Na1 83.8(2) . . ?
Mo2 O8 Na1 83.92(19) . . ?
N5 N4 Mo1 124.0(5) . . ?
C4 N4 Mo1 128.7(6) . . ?
C4 N4 N5 107.2(7) . . ?
N9 N9 Mo3 124.18(16) 6_565 . ?
N9 N9 N10 108.3(5) 6_565 . ?
N9 N9 C7 108.3(5) 6_565 . ?
N10 N9 Mo3 127.4(6) . . ?
C7 N9 Mo3 127.4(6) . . ?
N7 N7 Mo3 123.38(18) 6_565 . ?
N8 N7 Mo3 126.5(8) . . ?
C5 N7 Mo3 126.5(8) . . ?
N1 N2 Mo1 123.8(5) . . ?
N3 N2 Mo1 125.2(6) . . ?
N3 N2 N1 111.0(7) . . ?
N4 N5 Mo2 122.8(5) . . ?
N6 N5 Mo2 126.7(6) . . ?
N6 N5 N4 110.4(6) . . ?
N2 N1 Mo2 123.2(5) . . ?
N2 N1 C2 104.3(8) . . ?
C2 N1 Mo2 132.5(7) . . ?
N4 C4 H4 126.8 . . ?
N4 C4 C3 106.4(8) . . ?
C3 C4 H4 126.8 . . ?
N5 N6 H6 126.8 . . ?
N5 N6 C3 106.3(8) . . ?
C3 N6 H6 126.8 . . ?
N2 N3 H3 127.3 . . ?
N2 N3 C1 105.5(10) . . ?
C1 N3 H3 127.3 . . ?
N9 N10 H10 126.1 . . ?
N9 N10 C8 107.9(9) . . ?
C8 N10 H10 126.1 . . ?
N7 N8 H8 127.2 . . ?
N7 N8 C6 105.6(11) . . ?
C6 N8 H8 127.2 . . ?
C4 C3 H3A 125.2 . . ?
N6 C3 C4 109.6(8) . . ?
N6 C3 H3A 125.2 . . ?
C7 C8 H8A 100(2) . . ?
N3 C1 H1 125.3 . . ?
C2 C1 N3 109.3(9) . . ?
C2 C1 H1 125.3 . . ?
N1 C2 H2 125.0 . . ?
C1 C2 N1 109.9(10) . . ?
C1 C2 H2 125.0 . . ?
N8 C6 N8 108.5(12) 6_565 . ?
N9 C7 C8 107.9(9) . . ?
N9 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
N7 C5 C6 105.6(11) . . ?
N7 C5 H5 127.2 . . ?
C6 C5 H5 127.2 . . ?
Na1 O1W O6 62.7(4) . 6_565 ?
Na1 O1W O6 62.7(4) . . ?
Na1 O1W O9 61.0(5) . . ?
O6 O1W O6 100.7(7) . 6_565 ?
O6 O1W O9 99.5(5) 6_565 . ?
O6 O1W O9 99.5(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
Mo1 O6 O1W Na1 -107.1(4) . . . . ?
Mo1 O6 O1W O6 -55.7(6) . . . 6_565 ?
Mo1 O6 O1W O9 -157.3(4) . . . . ?
Mo1 N4 N5 Mo2 -1.6(8) . . . . ?
Mo1 N4 N5 N6 179.2(5) . . . . ?
Mo1 N4 C4 C3 -179.0(5) . . . . ?
Mo1 N2 N1 Mo2 -1.2(9) . . . . ?
Mo1 N2 N1 C2 179.4(6) . . . . ?
Mo1 N2 N3 C1 -178.2(7) . . . . ?
Mo3 Na1 O6 Mo1 137.1(3) 6_565 . . . ?
Mo3 Na1 O6 Mo1 -175.8(3) . . . . ?
Mo3 Na1 O6 Mo2 -68.9(5) 6_565 . . . ?
Mo3 Na1 O6 Mo2 -21.8(3) . . . . ?
Mo3 Na1 O6 O1W 35.1(5) 6_565 . . . ?
Mo3 Na1 O6 O1W 82.2(4) . . . . ?
Mo3 Na1 O9 Mo3 -154.8(9) 6_565 . . . ?
Mo3 Na1 O9 Mo3 154.8(9) . . . 6_565 ?
Mo3 Na1 O9 O1W -102.6(4) . . . . ?
Mo3 Na1 O9 O1W 102.6(4) 6_565 . . . ?
Mo3 Na1 O1W O6 -156.1(3) 6_565 . . . ?
Mo3 Na1 O1W O6 83.7(2) 6_565 . . 6_565 ?
Mo3 Na1 O1W O6 156.1(3) . . . 6_565 ?
Mo3 Na1 O1W O6 -83.7(2) . . . . ?
Mo3 Na1 O1W O9 36.17(6) . . . . ?
Mo3 Na1 O1W O9 -36.17(6) 6_565 . . . ?
Mo3 O9 O1W Na1 -106.0(5) . . . . ?
Mo3 O9 O1W Na1 106.0(5) 6_565 . . . ?
Mo3 O9 O1W O6 54.6(7) 6_565 . . 6_565 ?
Mo3 O9 O1W O6 157.3(5) 6_565 . . . ?
Mo3 O9 O1W O6 -157.3(5) . . . 6_565 ?
Mo3 O9 O1W O6 -54.6(7) . . . . ?
Mo3 N9 N10 C8 -175.7(7) . . . . ?
Mo3 N9 C7 C8 -175.7(7) . . . . ?
Mo3 N7 N8 C6 -179.1(9) . . . . ?
Mo3 N7 C5 C6 -179.1(9) . . . . ?
Mo2 Na1 O6 Mo1 68.1(6) 6_565 . . . ?
Mo2 Na1 O6 Mo1 -154.0(5) . . . . ?
Mo2 Na1 O6 Mo2 -137.9(3) 6_565 . . . ?
Mo2 Na1 O6 O1W -33.9(5) 6_565 . . . ?
Mo2 Na1 O6 O1W 104.0(5) . . . . ?
Mo2 Na1 O9 Mo3 21.7(4) . . . . ?
Mo2 Na1 O9 Mo3 -21.7(4) 6_565 . . 6_565 ?
Mo2 Na1 O9 Mo3 176.5(5) . . . 6_565 ?
Mo2 Na1 O9 Mo3 -176.5(5) 6_565 . . . ?
Mo2 Na1 O9 O1W -80.87(9) . . . . ?
Mo2 Na1 O9 O1W 80.87(9) 6_565 . . . ?
Mo2 Na1 O1W O6 36.3(2) 6_565 . . 6_565 ?
Mo2 Na1 O1W O6 -156.5(3) . . . 6_565 ?
Mo2 Na1 O1W O6 -36.3(2) . . . . ?
Mo2 Na1 O1W O6 156.5(3) 6_565 . . . ?
Mo2 Na1 O1W O9 83.63(10) . . . . ?
Mo2 Na1 O1W O9 -83.63(10) 6_565 . . . ?
Mo2 O6 O1W Na1 105.2(4) . . . . ?
Mo2 O6 O1W O6 156.6(3) . . . 6_565 ?
Mo2 O6 O1W O9 54.9(6) . . . . ?
Mo2 N5 N6 C3 180.0(6) . . . . ?
Mo2 N1 C2 C1 178.9(8) . . . . ?
Na1 O6 O1W O6 51.4(5) . . . 6_565 ?
Na1 O6 O1W O9 -50.3(5) . . . . ?
Na1 O9 O1W O6 -51.3(4) . . . 6_565 ?
Na1 O9 O1W O6 51.3(4) . . . . ?
O6 Na1 O6 Mo1 48.8(6) 6_565 . . . ?
O6 Na1 O6 Mo2 -157.2(2) 6_565 . . . ?
O6 Na1 O6 O1W -53.2(5) 6_565 . . . ?
O6 Na1 O9 Mo3 -48.9(6) 6_565 . . 6_565 ?
O6 Na1 O9 Mo3 48.9(6) . . . . ?
O6 Na1 O9 Mo3 -156.3(4) . . . 6_565 ?
O6 Na1 O9 Mo3 156.3(4) 6_565 . . . ?
O6 Na1 O9 O1W -53.7(3) . . . . ?
O6 Na1 O9 O1W 53.7(3) 6_565 . . . ?
O6 Na1 O1W O6 -120.2(5) . . . 6_565 ?
O6 Na1 O1W O6 120.2(5) 6_565 . . . ?
O6 Na1 O1W O9 -119.9(3) 6_565 . . . ?
O6 Na1 O1W O9 119.9(3) . . . . ?
O9 Na1 O6 Mo1 157.2(4) . . . . ?
O9 Na1 O6 Mo2 -48.8(5) . . . . ?
O9 Na1 O6 O1W 55.2(5) . . . . ?
O9 Na1 O1W O6 119.9(3) . . . 6_565 ?
O9 Na1 O1W O6 -119.9(3) . . . . ?
O5 Na1 O6 Mo1 -14.5(3) . . . . ?
O5 Na1 O6 Mo2 139.5(3) . . . . ?
O5 Na1 O6 O1W -116.5(4) . . . . ?
O5 Na1 O1W O6 -60.1(3) . . . 6_565 ?
O5 Na1 O1W O6 60.1(3) . . . . ?
O5 Na1 O1W O9 180.000(1) . . . . ?
O8 Na1 O6 Mo1 -139.3(3) . . . . ?
O8 Na1 O6 Mo2 14.7(3) . . . . ?
O8 Na1 O6 O1W 118.7(4) . . . . ?
O8 Na1 O9 Mo3 140.0(5) . . . 6_565 ?
O8 Na1 O9 Mo3 -140.0(5) 6_565 . . . ?
O8 Na1 O9 Mo3 14.8(4) 6_565 . . 6_565 ?
O8 Na1 O9 Mo3 -14.8(4) . . . . ?
O8 Na1 O9 O1W 117.43(17) 6_565 . . . ?
O8 Na1 O9 O1W -117.43(17) . . . . ?
O8 Na1 O1W O6 -179.6(4) . . . 6_565 ?
O8 Na1 O1W O6 59.4(3) 6_565 . . 6_565 ?
O8 Na1 O1W O6 -59.4(3) . . . . ?
O8 Na1 O1W O6 179.6(4) 6_565 . . . ?
O8 Na1 O1W O9 60.5(2) . . . . ?
O8 Na1 O1W O9 -60.5(2) 6_565 . . . ?
N4 N5 N6 C3 -0.8(9) . . . . ?
N4 C4 C3 N6 1.0(9) . . . . ?
N9 N9 N10 C8 0.7(8) 6_565 . . . ?
N9 N9 C7 C8 0.7(8) 6_565 . . . ?
N9 N10 C8 N10 -1.2(13) . . . 6_565 ?
N7 N7 N8 C6 -0.9(11) 6_565 . . . ?
N7 N7 C5 C6 -0.9(11) 6_565 . . . ?
N7 N8 C6 N8 1.4(18) . . . 6_565 ?
N2 N1 C2 C1 -1.8(12) . . . . ?
N2 N3 C1 C2 -1.5(13) . . . . ?
N5 N4 C4 C3 -1.4(8) . . . . ?
N5 N6 C3 C4 -0.1(10) . . . . ?
N1 N2 N3 C1 0.4(10) . . . . ?
C4 N4 N5 Mo2 -179.3(5) . . . . ?
C4 N4 N5 N6 1.4(8) . . . . ?
N3 N2 N1 Mo2 -179.8(6) . . . . ?
N3 N2 N1 C2 0.8(10) . . . . ?
N3 C1 C2 N1 2.1(14) . . . . ?
O1W Na1 O6 Mo1 102.0(5) . . . . ?
O1W Na1 O6 Mo2 -104.0(5) . . . . ?
O1W Na1 O9 Mo3 -102.6(4) . . . 6_565 ?
O1W Na1 O9 Mo3 102.6(4) . . . . ?
O2W Na1 O6 Mo1 -75.8(5) . . . . ?
O2W Na1 O6 Mo2 78.1(6) . . . . ?
O2W Na1 O6 O1W -177.8(7) . . . . ?
O2W Na1 O9 Mo3 77.4(4) . . . 6_565 ?
O2W Na1 O9 Mo3 -77.4(4) . . . . ?
O2W Na1 O9 O1W 180.000(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.010 -0.011 1331 214 '20 H2O'
2 0.500 -0.003 -0.009 1331 214 '20 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.628
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_exp_22437_sq
_database_code_depnum_ccdc_archive 'CCDC 2232990'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_audit_creation_date             2022-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H16 Mo6 N18 Na2 O18'
_chemical_formula_sum            'C12 H16 Mo6 N18 Na2 O18'
_chemical_formula_weight         1322.05
_chemical_melting_point          ?
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'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2936(3)
_cell_length_b                   35.6369(14)
_cell_length_c                   21.4763(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.824(3)
_cell_angle_gamma                90
_cell_volume                     7104.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7068
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      17.4570
_cell_measurement_theta_min      2.2370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83022
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.234
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      223.1
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  55.00   1.00   40.50    --  -22.31  77.00  90.00  117
  2  ω   -113.00 -71.00   1.00   40.50    --  -22.31-178.00-150.00   42
  3  ω    -52.00   8.00   1.00   40.50    --  -22.31 -57.00 120.00   60
  4  ω    -51.00  52.00   1.00   40.50    --  -22.31  57.00-150.00  103
  5  ω    -92.00   6.00   1.00   40.50    --  -22.31 -57.00 -30.00   98
  6  ω   -102.00  18.00   1.00   40.50    --  -22.31 -77.00-120.00  120
  7  ω    -85.00  -1.00   1.00   40.50    --  -22.31 -57.00  60.00   84
  8  ω    -86.00  45.00   1.00   40.50    --  -22.31  19.00  30.00  131
  9  ω     66.00 114.00   1.00   40.50    --   23.56 178.00 -30.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0072600000
_diffrn_orient_matrix_UB_12      -0.0104836000
_diffrn_orient_matrix_UB_13      -0.0280674000
_diffrn_orient_matrix_UB_21      0.0242768000
_diffrn_orient_matrix_UB_22      0.0156888000
_diffrn_orient_matrix_UB_23      -0.0168708000
_diffrn_orient_matrix_UB_31      0.0720763000
_diffrn_orient_matrix_UB_32      -0.0063438000
_diffrn_orient_matrix_UB_33      0.0045912000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7989
_reflns_number_total             14721
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         14721
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0847
_refine_ls_restrained_S_all      0.986
_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)+(0.1162P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 Mo4, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 Mo3, O9
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.0025
 Mo5, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 Mo2, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(Na2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N15(H15), C10(H10), C2(H2), N12(H12), C12(H12A), C11(H11), N18(H18),
 C6(H6), C8(H8), C1(H1), C9(H9), C7(H7), C5(H5), C3(H3A), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mo1 Mo 0.68906(9) 0.64237(2) 0.69870(4) 0.0695(3) Uani 1 1 d . . . . .
Mo6 Mo 0.67461(9) 0.59026(2) 0.61314(4) 0.0696(3) Uani 1 1 d . . . . .
Mo2 Mo 0.60294(10) 0.73802(2) 0.65915(4) 0.0700(3) Uani 1 1 d . U . . .
Mo5 Mo 0.57164(9) 0.61443(2) 0.45428(4) 0.0740(3) Uani 1 1 d . U . . .
Mo4 Mo 0.50960(10) 0.68398(3) 0.42534(4) 0.0761(3) Uani 1 1 d . U . . .
Mo3 Mo 0.52653(10) 0.75521(2) 0.54365(4) 0.0750(3) Uani 1 1 d . U . . .
Na1 Na 0.7661(4) 0.67883(11) 0.55189(18) 0.0802(11) Uani 1 1 d . . . . .
Na2 Na 0.4209(4) 0.66165(11) 0.58197(19) 0.0846(11) Uani 1 1 d . U . . .
O10 O 0.5395(6) 0.70426(16) 0.5107(3) 0.0655(16) Uani 1 1 d . . . . .
O7 O 0.6252(6) 0.68364(15) 0.6446(3) 0.0631(15) Uani 1 1 d . . . . .
O15 O 0.8449(8) 0.62564(16) 0.6383(3) 0.0797(19) Uani 1 1 d . . . . .
O14 O 0.5150(7) 0.61080(16) 0.6663(3) 0.0776(19) Uani 1 1 d . . . . .
O13 O 0.6129(6) 0.62313(15) 0.5433(3) 0.0624(15) Uani 1 1 d . . . . .
O8 O 0.7250(9) 0.75062(18) 0.5856(3) 0.093(2) Uani 1 1 d . . . . .
O11 O 0.7085(9) 0.65869(17) 0.4311(3) 0.098(2) Uani 1 1 d . U . . .
N14 N 0.7727(8) 0.5813(2) 0.4763(4) 0.074(2) Uani 1 1 d . . . . .
O9 O 0.3968(9) 0.73660(16) 0.6150(3) 0.0906(19) Uani 1 1 d . U . . .
O12 O 0.3805(9) 0.64182(18) 0.4566(3) 0.097(2) Uani 1 1 d . U . . .
O3 O 0.4941(8) 0.80304(18) 0.5432(3) 0.093(2) Uani 1 1 d . . . . .
O6 O 0.7231(7) 0.54914(18) 0.6498(3) 0.085(2) Uani 1 1 d . . . . .
N13 N 0.8127(8) 0.5724(2) 0.5362(4) 0.069(2) Uani 1 1 d . . . . .
O5 O 0.5515(8) 0.58900(19) 0.3857(3) 0.090(2) Uani 1 1 d . . . . .
N1 N 0.8466(8) 0.6885(3) 0.7261(3) 0.074(2) Uani 1 1 d . . . . .
N7 N 0.6331(9) 0.7373(2) 0.4102(4) 0.078(2) Uani 1 1 d . . . . .
N5 N 0.5371(8) 0.6746(2) 0.7557(4) 0.067(2) Uani 1 1 d . . . . .
N17 N 0.5028(9) 0.5576(2) 0.5608(4) 0.080(2) Uani 1 1 d . . . . .
N10 N 0.3291(9) 0.7511(3) 0.4797(4) 0.092(3) Uani 1 1 d . . . . .
O1 O 0.7428(8) 0.6205(2) 0.7677(3) 0.095(2) Uani 1 1 d . . . . .
N8 N 0.6365(9) 0.7631(2) 0.4549(4) 0.075(2) Uani 1 1 d . . . . .
N2 N 0.8123(9) 0.7243(3) 0.7103(4) 0.082(2) Uani 1 1 d . . . . .
O4 O 0.4662(8) 0.6843(2) 0.3465(3) 0.095(2) Uani 1 1 d . . . . .
N11 N 0.3178(10) 0.7226(2) 0.4330(4) 0.086(2) Uani 1 1 d . . . . .
N4 N 0.5053(8) 0.7107(3) 0.7413(4) 0.075(2) Uani 1 1 d . . . . .
N16 N 0.4659(8) 0.5661(2) 0.5015(5) 0.082(2) Uani 1 1 d . . . . .
N3 N 0.9210(11) 0.7453(3) 0.7320(4) 0.107(3) Uani 1 1 d . . . . .
H3 H 0.925270 0.769653 0.729470 0.129 Uiso 1 1 calc R U . . .
N15 N 0.8696(10) 0.5678(3) 0.4365(5) 0.103(3) Uani 1 1 d . . . . .
H15 H 0.869862 0.570417 0.396251 0.124 Uiso 1 1 calc R U . . .
O2 O 0.6030(7) 0.77839(18) 0.7017(3) 0.0827(19) Uani 1 1 d . . . . .
C10 C 0.9322(10) 0.5522(3) 0.5350(5) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.983464 0.541980 0.569841 0.090 Uiso 1 1 calc R U . . .
N9 N 0.7095(11) 0.7923(3) 0.4347(5) 0.108(3) Uani 1 1 d . . . . .
C2 C 0.9736(11) 0.6882(4) 0.7548(4) 0.085(3) Uani 1 1 d . . . . .
H2 H 1.023439 0.666986 0.770506 0.102 Uiso 1 1 calc R U . . .
N6 N 0.4708(11) 0.6643(3) 0.8068(5) 0.106(3) Uani 1 1 d . . . . .
N12 N 0.1935(11) 0.7269(3) 0.4000(5) 0.126(4) Uani 1 1 d . . . . .
H12 H 0.162435 0.713534 0.368204 0.152 Uiso 1 1 calc R U . . .
C12 C 0.3671(11) 0.5413(3) 0.4785(6) 0.085(3) Uani 1 1 d . . . . .
H12A H 0.326783 0.540194 0.437552 0.102 Uiso 1 1 calc R U . . .
C11 C 0.3381(12) 0.5184(3) 0.5264(8) 0.104(4) Uani 1 1 d . . . . .
H11 H 0.269846 0.498873 0.524727 0.125 Uiso 1 1 calc R U . . .
N18 N 0.4211(11) 0.5277(3) 0.5762(6) 0.112(3) Uani 1 1 d . . . . .
H18 H 0.422708 0.516612 0.612370 0.135 Uiso 1 1 calc R U . . .
C6 C 0.7029(12) 0.7488(3) 0.3621(5) 0.084(3) Uani 1 1 d . . . . .
H6 H 0.716388 0.735543 0.324961 0.101 Uiso 1 1 calc R U . . .
C8 C 0.2092(12) 0.7712(3) 0.4739(5) 0.086(3) Uani 1 1 d . . . . .
H8 H 0.186148 0.792000 0.498316 0.103 Uiso 1 1 calc R U . . .
C1 C 1.0200(12) 0.7239(5) 0.7576(6) 0.105(4) Uani 1 1 d . U . . .
H1 H 1.109226 0.732019 0.775220 0.126 Uiso 1 1 calc R U . . .
C9 C 0.9672(12) 0.5490(3) 0.4755(7) 0.100(4) Uani 1 1 d . . . . .
H9 H 1.047414 0.535663 0.462105 0.120 Uiso 1 1 calc R U . . .
C7 C 0.1249(14) 0.7562(4) 0.4262(7) 0.113(5) Uani 1 1 d . . . . .
H7 H 0.032833 0.765010 0.413316 0.136 Uiso 1 1 calc R U . . .
C5 C 0.7522(13) 0.7842(5) 0.3772(6) 0.110(4) Uani 1 1 d . . . . .
H5 H 0.806004 0.799913 0.351960 0.132 Uiso 1 1 calc R U . . .
O1W O 1.0022(11) 0.6930(4) 0.5343(6) 0.203(6) Uani 1 1 d . . . . .
C3 C 0.3952(14) 0.6962(4) 0.8229(6) 0.110(4) Uani 1 1 d . . . . .
H3A H 0.336793 0.698084 0.857320 0.132 Uiso 1 1 calc R U . . .
C4 C 0.4184(11) 0.7246(3) 0.7812(5) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.379696 0.748936 0.781365 0.093 Uiso 1 1 calc R U . . .
O3W O 0.1989(15) 0.6230(6) 0.5561(8) 0.321(12) Uani 1 1 d . . . . .
O2W O 0.2255(17) 0.6778(6) 0.6448(13) 0.384(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo6 2.6115(12) . ?
Mo1 Na1 3.516(4) . ?
Mo1 Na2 3.515(4) . ?
Mo1 O7 1.949(5) . ?
Mo1 O15 2.079(7) . ?
Mo1 O14 2.063(7) . ?
Mo1 N1 2.259(8) . ?
Mo1 N5 2.231(8) . ?
Mo1 O1 1.727(6) . ?
Mo6 Na1 3.540(4) . ?
Mo6 Na2 3.511(4) . ?
Mo6 O15 2.074(7) . ?
Mo6 O14 2.051(6) . ?
Mo6 O13 1.966(5) . ?
Mo6 O6 1.714(6) . ?
Mo6 N13 2.234(8) . ?
Mo6 N17 2.234(9) . ?
Mo2 Mo3 2.6191(12) . ?
Mo2 Na1 3.521(4) . ?
Mo2 Na2 3.570(4) . ?
Mo2 O7 1.976(6) . ?
Mo2 O8 2.040(8) . ?
Mo2 O9 2.096(7) . ?
Mo2 N2 2.241(9) . ?
Mo2 N4 2.246(8) . ?
Mo2 O2 1.704(6) . ?
Mo5 Mo4 2.6129(12) . ?
Mo5 Na1 3.543(4) . ?
Mo5 Na2 3.563(4) . ?
Mo5 O13 1.957(5) . ?
Mo5 O11 2.101(8) . ?
Mo5 N14 2.241(8) . ?
Mo5 O12 2.030(7) . ?
Mo5 O5 1.732(7) . ?
Mo5 N16 2.250(9) . ?
Mo4 Na1 3.531(4) . ?
Mo4 Na2 3.592(4) . ?
Mo4 O10 1.978(6) . ?
Mo4 O11 2.054(7) . ?
Mo4 O12 2.056(8) . ?
Mo4 N7 2.252(9) . ?
Mo4 O4 1.721(6) . ?
Mo4 N11 2.265(9) . ?
Mo3 Na1 3.516(4) . ?
Mo3 Na2 3.583(4) . ?
Mo3 O10 1.954(6) . ?
Mo3 O8 2.018(8) . ?
Mo3 O9 2.103(8) . ?
Mo3 O3 1.731(6) . ?
Mo3 N10 2.242(9) . ?
Mo3 N8 2.224(9) . ?
Na1 Na2 3.361(6) . ?
Na1 O10 2.420(6) . ?
Na1 O7 2.442(7) . ?
Na1 O15 2.727(7) . ?
Na1 O13 2.445(7) . ?
Na1 O8 2.691(7) . ?
Na1 O11 2.720(7) . ?
Na1 O1W 2.300(10) . ?
Na2 O10 2.455(7) . ?
Na2 O7 2.403(7) . ?
Na2 O14 2.679(7) . ?
Na2 O13 2.430(7) . ?
Na2 O9 2.775(7) . ?
Na2 O12 2.791(7) . ?
Na2 O3W 2.519(15) . ?
Na2 O2W 2.385(16) . ?
N14 N13 1.360(10) . ?
N14 N15 1.358(11) . ?
N13 C10 1.325(11) . ?
N1 N2 1.355(11) . ?
N1 C2 1.304(11) . ?
N7 N8 1.330(11) . ?
N7 C6 1.312(13) . ?
N5 N4 1.352(10) . ?
N5 N6 1.336(11) . ?
N17 N16 1.337(11) . ?
N17 N18 1.358(12) . ?
N10 N11 1.426(12) . ?
N10 C8 1.325(12) . ?
N8 N9 1.325(12) . ?
N2 N3 1.323(11) . ?
N11 N12 1.334(11) . ?
N4 C4 1.304(12) . ?
N16 C12 1.350(12) . ?
N3 H3 0.8700 . ?
N3 C1 1.297(14) . ?
N15 H15 0.8700 . ?
N15 C9 1.378(13) . ?
C10 H10 0.9400 . ?
C10 C9 1.340(15) . ?
N9 C5 1.347(15) . ?
C2 H2 0.9400 . ?
C2 C1 1.344(15) . ?
N6 C3 1.390(16) . ?
N12 H12 0.8700 . ?
N12 C7 1.361(16) . ?
C12 H12A 0.9400 . ?
C12 C11 1.350(16) . ?
C11 H11 0.9400 . ?
C11 N18 1.331(15) . ?
N18 H18 0.8700 . ?
C6 H6 0.9400 . ?
C6 C5 1.376(16) . ?
C8 H8 0.9400 . ?
C8 C7 1.366(16) . ?
C1 H1 0.9400 . ?
C9 H9 0.9400 . ?
C7 H7 0.9400 . ?
C5 H5 0.9400 . ?
C3 H3A 0.9400 . ?
C3 C4 1.376(16) . ?
C4 H4 0.9400 . ?

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
Mo6 Mo1 Na1 68.75(7) . . ?
Mo6 Mo1 Na2 68.10(7) . . ?
Na2 Mo1 Na1 57.10(9) . . ?
O7 Mo1 Mo6 96.50(17) . . ?
O7 Mo1 Na1 41.91(18) . . ?
O7 Mo1 Na2 40.76(18) . . ?
O7 Mo1 O15 92.6(2) . . ?
O7 Mo1 O14 90.0(2) . . ?
O7 Mo1 N1 77.4(3) . . ?
O7 Mo1 N5 75.9(3) . . ?
O15 Mo1 Mo6 50.96(18) . . ?
O15 Mo1 Na1 50.75(17) . . ?
O15 Mo1 Na2 95.87(18) . . ?
O15 Mo1 N1 84.8(3) . . ?
O15 Mo1 N5 165.7(3) . . ?
O14 Mo1 Mo6 50.39(17) . . ?
O14 Mo1 Na1 95.18(18) . . ?
O14 Mo1 Na2 49.42(17) . . ?
O14 Mo1 O15 101.1(2) . . ?
O14 Mo1 N1 166.4(3) . . ?
O14 Mo1 N5 87.6(3) . . ?
N1 Mo1 Mo6 135.3(2) . . ?
N1 Mo1 Na1 78.9(2) . . ?
N1 Mo1 Na2 118.1(2) . . ?
N5 Mo1 Mo6 137.70(19) . . ?
N5 Mo1 Na1 117.7(2) . . ?
N5 Mo1 Na2 81.1(2) . . ?
N5 Mo1 N1 84.4(3) . . ?
O1 Mo1 Mo6 106.6(3) . . ?
O1 Mo1 Na1 150.9(3) . . ?
O1 Mo1 Na2 149.9(3) . . ?
O1 Mo1 O7 156.9(3) . . ?
O1 Mo1 O15 103.0(3) . . ?
O1 Mo1 O14 103.4(3) . . ?
O1 Mo1 N1 87.1(3) . . ?
O1 Mo1 N5 85.7(3) . . ?
Mo1 Mo6 Na1 67.81(7) . . ?
Mo1 Mo6 Na2 68.26(7) . . ?
Na2 Mo6 Na1 56.93(9) . . ?
O15 Mo6 Mo1 51.13(18) . . ?
O15 Mo6 Na1 50.23(17) . . ?
O15 Mo6 Na2 96.07(18) . . ?
O15 Mo6 N13 84.7(3) . . ?
O15 Mo6 N17 164.8(3) . . ?
O14 Mo6 Mo1 50.79(18) . . ?
O14 Mo6 Na1 94.72(19) . . ?
O14 Mo6 Na2 49.47(17) . . ?
O14 Mo6 O15 101.6(3) . . ?
O14 Mo6 N13 166.2(3) . . ?
O14 Mo6 N17 87.0(3) . . ?
O13 Mo6 Mo1 96.64(16) . . ?
O13 Mo6 Na1 41.54(17) . . ?
O13 Mo6 Na2 41.81(17) . . ?
O13 Mo6 O15 91.5(2) . . ?
O13 Mo6 O14 91.1(2) . . ?
O13 Mo6 N13 76.3(3) . . ?
O13 Mo6 N17 75.7(3) . . ?
O6 Mo6 Mo1 106.3(2) . . ?
O6 Mo6 Na1 150.6(2) . . ?
O6 Mo6 Na2 150.0(2) . . ?
O6 Mo6 O15 102.7(3) . . ?
O6 Mo6 O14 103.3(3) . . ?
O6 Mo6 O13 157.0(3) . . ?
O6 Mo6 N13 87.1(3) . . ?
O6 Mo6 N17 87.2(3) . . ?
N13 Mo6 Mo1 135.35(19) . . ?
N13 Mo6 Na1 79.7(2) . . ?
N13 Mo6 Na2 118.1(2) . . ?
N13 Mo6 N17 84.4(3) . . ?
N17 Mo6 Mo1 137.3(2) . . ?
N17 Mo6 Na1 117.2(2) . . ?
N17 Mo6 Na2 79.9(2) . . ?
Mo3 Mo2 Na1 68.03(6) . . ?
Mo3 Mo2 Na2 68.80(7) . . ?
Na1 Mo2 Na2 56.57(9) . . ?
O7 Mo2 Mo3 96.01(16) . . ?
O7 Mo2 Na1 41.99(18) . . ?
O7 Mo2 Na2 39.58(16) . . ?
O7 Mo2 O8 91.5(2) . . ?
O7 Mo2 O9 90.3(2) . . ?
O7 Mo2 N2 76.6(3) . . ?
O7 Mo2 N4 75.4(3) . . ?
O8 Mo2 Mo3 49.5(2) . . ?
O8 Mo2 Na1 49.56(18) . . ?
O8 Mo2 Na2 94.4(2) . . ?
O8 Mo2 O9 100.7(3) . . ?
O8 Mo2 N2 85.7(3) . . ?
O8 Mo2 N4 164.9(3) . . ?
O9 Mo2 Mo3 51.5(2) . . ?
O9 Mo2 Na1 95.90(19) . . ?
O9 Mo2 Na2 50.92(17) . . ?
O9 Mo2 N2 165.7(3) . . ?
O9 Mo2 N4 87.1(3) . . ?
N2 Mo2 Mo3 134.7(2) . . ?
N2 Mo2 Na1 78.4(2) . . ?
N2 Mo2 Na2 116.2(2) . . ?
N2 Mo2 N4 84.0(3) . . ?
N4 Mo2 Mo3 138.10(19) . . ?
N4 Mo2 Na1 117.2(3) . . ?
N4 Mo2 Na2 80.4(2) . . ?
O2 Mo2 Mo3 107.7(2) . . ?
O2 Mo2 Na1 150.2(3) . . ?
O2 Mo2 Na2 151.7(2) . . ?
O2 Mo2 O7 156.3(3) . . ?
O2 Mo2 O8 104.1(3) . . ?
O2 Mo2 O9 103.8(3) . . ?
O2 Mo2 N2 86.8(3) . . ?
O2 Mo2 N4 86.2(3) . . ?
Mo4 Mo5 Na1 68.06(7) . . ?
Mo4 Mo5 Na2 69.17(7) . . ?
Na1 Mo5 Na2 56.44(9) . . ?
O13 Mo5 Mo4 96.46(16) . . ?
O13 Mo5 Na1 41.37(18) . . ?
O13 Mo5 Na2 40.39(16) . . ?
O13 Mo5 O11 91.2(2) . . ?
O13 Mo5 N14 75.9(3) . . ?
O13 Mo5 O12 91.7(2) . . ?
O13 Mo5 N16 75.5(3) . . ?
O11 Mo5 Mo4 50.25(18) . . ?
O11 Mo5 Na1 50.00(18) . . ?
O11 Mo5 Na2 95.4(2) . . ?
O11 Mo5 N14 86.4(3) . . ?
O11 Mo5 N16 164.7(3) . . ?
N14 Mo5 Mo4 136.2(2) . . ?
N14 Mo5 Na1 79.7(2) . . ?
N14 Mo5 Na2 116.2(2) . . ?
N14 Mo5 N16 83.1(3) . . ?
O12 Mo5 Mo4 50.7(2) . . ?
O12 Mo5 Na1 95.5(2) . . ?
O12 Mo5 Na2 51.39(18) . . ?
O12 Mo5 O11 100.7(3) . . ?
O12 Mo5 N14 165.9(3) . . ?
O12 Mo5 N16 87.4(3) . . ?
O5 Mo5 Mo4 106.3(2) . . ?
O5 Mo5 Na1 150.8(3) . . ?
O5 Mo5 Na2 150.7(2) . . ?
O5 Mo5 O13 157.3(3) . . ?
O5 Mo5 O11 103.4(3) . . ?
O5 Mo5 N14 87.6(3) . . ?
O5 Mo5 O12 102.4(3) . . ?
O5 Mo5 N16 87.2(3) . . ?
N16 Mo5 Mo4 137.52(19) . . ?
N16 Mo5 Na1 116.8(2) . . ?
N16 Mo5 Na2 79.5(2) . . ?
Mo5 Mo4 Na1 68.59(7) . . ?
Mo5 Mo4 Na2 67.99(7) . . ?
Na1 Mo4 Na2 56.30(9) . . ?
O10 Mo4 Mo5 96.14(16) . . ?
O10 Mo4 Na1 41.12(17) . . ?
O10 Mo4 Na2 40.62(19) . . ?
O10 Mo4 O11 91.2(2) . . ?
O10 Mo4 O12 91.3(2) . . ?
O10 Mo4 N7 77.1(3) . . ?
O10 Mo4 N11 77.6(3) . . ?
O11 Mo4 Mo5 51.9(2) . . ?
O11 Mo4 Na1 50.20(18) . . ?
O11 Mo4 Na2 95.4(2) . . ?
O11 Mo4 O12 101.4(3) . . ?
O11 Mo4 N7 85.1(3) . . ?
O11 Mo4 N11 166.2(3) . . ?
O12 Mo4 Mo5 49.80(18) . . ?
O12 Mo4 Na1 95.36(18) . . ?
O12 Mo4 Na2 50.78(18) . . ?
O12 Mo4 N7 166.8(3) . . ?
O12 Mo4 N11 86.9(3) . . ?
N7 Mo4 Mo5 136.6(2) . . ?
N7 Mo4 Na1 80.0(2) . . ?
N7 Mo4 Na2 117.7(2) . . ?
N7 Mo4 N11 84.6(3) . . ?
O4 Mo4 Mo5 106.2(2) . . ?
O4 Mo4 Na1 151.0(3) . . ?
O4 Mo4 Na2 150.4(3) . . ?
O4 Mo4 O10 157.6(3) . . ?
O4 Mo4 O11 103.2(3) . . ?
O4 Mo4 O12 102.4(3) . . ?
O4 Mo4 N7 87.0(3) . . ?
O4 Mo4 N11 85.4(3) . . ?
N11 Mo4 Mo5 136.4(2) . . ?
N11 Mo4 Na1 118.7(2) . . ?
N11 Mo4 Na2 81.3(2) . . ?
Mo2 Mo3 Na1 68.27(7) . . ?
Mo2 Mo3 Na2 68.24(7) . . ?
Na1 Mo3 Na2 56.50(9) . . ?
O10 Mo3 Mo2 96.12(16) . . ?
O10 Mo3 Na1 41.30(17) . . ?
O10 Mo3 Na2 40.63(19) . . ?
O10 Mo3 O8 90.9(2) . . ?
O10 Mo3 O9 91.0(2) . . ?
O10 Mo3 N10 77.3(3) . . ?
O10 Mo3 N8 76.6(3) . . ?
O8 Mo3 Mo2 50.2(2) . . ?
O8 Mo3 Na1 49.63(18) . . ?
O8 Mo3 Na2 94.4(2) . . ?
O8 Mo3 O9 101.2(3) . . ?
O8 Mo3 N10 165.9(3) . . ?
O8 Mo3 N8 86.8(3) . . ?
O9 Mo3 Mo2 51.29(19) . . ?
O9 Mo3 Na1 95.94(18) . . ?
O9 Mo3 Na2 50.63(17) . . ?
O9 Mo3 N10 86.8(3) . . ?
O9 Mo3 N8 165.5(3) . . ?
O3 Mo3 Mo2 105.9(2) . . ?
O3 Mo3 Na1 150.7(3) . . ?
O3 Mo3 Na2 150.2(3) . . ?
O3 Mo3 O10 157.9(3) . . ?
O3 Mo3 O8 103.7(3) . . ?
O3 Mo3 O9 102.1(3) . . ?
O3 Mo3 N10 85.7(4) . . ?
O3 Mo3 N8 87.5(3) . . ?
N10 Mo3 Mo2 137.8(2) . . ?
N10 Mo3 Na1 118.5(3) . . ?
N10 Mo3 Na2 81.6(2) . . ?
N8 Mo3 Mo2 136.6(2) . . ?
N8 Mo3 Na1 79.9(2) . . ?
N8 Mo3 Na2 117.2(2) . . ?
N8 Mo3 N10 83.1(3) . . ?
Mo1 Na1 Mo2 61.41(7) . . ?
Mo1 Na1 Mo4 123.35(11) . . ?
Mo2 Na1 Mo4 100.15(9) . . ?
Mo3 Na1 Mo1 100.06(10) . . ?
Mo3 Na1 Mo2 43.70(5) . . ?
Mo3 Na1 Mo4 61.25(6) . . ?
Na2 Na1 Mo1 61.42(10) . . ?
Na2 Na1 Mo2 62.44(10) . . ?
Na2 Na1 Mo4 62.78(9) . . ?
Na2 Na1 Mo3 62.76(9) . . ?
O10 Na1 Mo1 104.70(19) . . ?
O10 Na1 Mo2 67.63(16) . . ?
O10 Na1 Mo4 32.52(14) . . ?
O10 Na1 Mo3 32.21(15) . . ?
O10 Na1 Na2 46.87(17) . . ?
O10 Na1 O7 77.2(2) . . ?
O10 Na1 O15 135.1(3) . . ?
O10 Na1 O13 77.5(2) . . ?
O10 Na1 O8 67.0(2) . . ?
O10 Na1 O11 67.9(2) . . ?
O7 Na1 Mo1 32.22(13) . . ?
O7 Na1 Mo2 32.78(14) . . ?
O7 Na1 Mo4 104.76(17) . . ?
O7 Na1 Mo3 67.85(15) . . ?
O7 Na1 Na2 45.61(16) . . ?
O7 Na1 O15 68.4(2) . . ?
O7 Na1 O13 77.5(2) . . ?
O7 Na1 O8 68.0(2) . . ?
O7 Na1 O11 135.0(3) . . ?
O15 Na1 Mo1 36.19(15) . . ?
O15 Na1 Mo2 94.65(17) . . ?
O15 Na1 Mo4 135.1(2) . . ?
O15 Na1 Mo3 136.10(19) . . ?
O15 Na1 Na2 88.2(2) . . ?
O13 Na1 Mo1 67.89(16) . . ?
O13 Na1 Mo2 105.51(18) . . ?
O13 Na1 Mo4 67.39(15) . . ?
O13 Na1 Mo3 105.05(17) . . ?
O13 Na1 Na2 46.23(16) . . ?
O13 Na1 O15 67.8(2) . . ?
O13 Na1 O8 134.6(3) . . ?
O13 Na1 O11 68.1(2) . . ?
O8 Na1 Mo1 94.15(18) . . ?
O8 Na1 Mo2 35.23(17) . . ?
O8 Na1 Mo4 93.32(18) . . ?
O8 Na1 Mo3 34.85(17) . . ?
O8 Na1 Na2 88.4(2) . . ?
O8 Na1 O15 121.0(2) . . ?
O8 Na1 O11 118.9(2) . . ?
O11 Na1 Mo1 135.9(2) . . ?
O11 Na1 Mo2 135.33(19) . . ?
O11 Na1 Mo4 35.47(16) . . ?
O11 Na1 Mo3 93.54(16) . . ?
O11 Na1 Na2 89.4(2) . . ?
O11 Na1 O15 120.0(2) . . ?
O1W Na1 Mo1 117.8(3) . . ?
O1W Na1 Mo2 114.9(4) . . ?
O1W Na1 Mo4 118.4(4) . . ?
O1W Na1 Mo3 115.4(4) . . ?
O1W Na1 Na2 177.3(4) . . ?
O1W Na1 O10 132.7(4) . . ?
O1W Na1 O7 132.2(4) . . ?
O1W Na1 O15 92.2(4) . . ?
O1W Na1 O13 136.3(4) . . ?
O1W Na1 O8 89.1(4) . . ?
O1W Na1 O11 92.7(4) . . ?
Mo1 Na2 Mo5 99.48(9) . . ?
Mo6 Na2 Mo1 43.64(5) . . ?
Mo6 Na2 Mo5 61.22(7) . . ?
Na1 Na2 Mo1 61.47(9) . . ?
Na1 Na2 Mo6 61.96(9) . . ?
Na1 Na2 Mo5 61.48(10) . . ?
O10 Na2 Mo1 103.94(17) . . ?
O10 Na2 Mo6 104.42(17) . . ?
O10 Na2 Mo5 66.85(16) . . ?
O10 Na2 Na1 45.99(16) . . ?
O10 Na2 O14 134.3(3) . . ?
O10 Na2 O9 66.9(2) . . ?
O10 Na2 O12 66.3(2) . . ?
O10 Na2 O3W 126.1(5) . . ?
O7 Na2 Mo1 31.98(14) . . ?
O7 Na2 Mo6 67.96(15) . . ?
O7 Na2 Mo5 104.74(18) . . ?
O7 Na2 Na1 46.56(17) . . ?
O7 Na2 O10 77.3(2) . . ?
O7 Na2 O14 67.6(2) . . ?
O7 Na2 O13 78.6(2) . . ?
O7 Na2 O9 67.3(2) . . ?
O7 Na2 O12 133.4(3) . . ?
O7 Na2 O3W 156.5(6) . . ?
O14 Na2 Mo1 35.79(15) . . ?
O14 Na2 Mo6 35.59(15) . . ?
O14 Na2 Mo5 94.20(16) . . ?
O14 Na2 Na1 88.28(19) . . ?
O14 Na2 O9 120.4(2) . . ?
O14 Na2 O12 120.3(2) . . ?
O13 Na2 Mo1 68.05(15) . . ?
O13 Na2 Mo6 32.64(14) . . ?
O13 Na2 Mo5 31.46(13) . . ?
O13 Na2 Na1 46.60(17) . . ?
O13 Na2 O10 77.1(2) . . ?
O13 Na2 O14 68.1(2) . . ?
O13 Na2 O9 134.5(3) . . ?
O13 Na2 O12 66.0(2) . . ?
O13 Na2 O3W 102.9(5) . . ?
O9 Na2 Mo1 93.97(17) . . ?
O9 Na2 Mo6 135.3(2) . . ?
O9 Na2 Mo5 133.7(2) . . ?
O9 Na2 Na1 87.9(2) . . ?
O9 Na2 O12 118.8(2) . . ?
O12 Na2 Mo1 134.06(19) . . ?
O12 Na2 Mo6 93.29(16) . . ?
O12 Na2 Mo5 34.63(15) . . ?
O12 Na2 Na1 86.8(2) . . ?
O3W Na2 Mo1 126.5(6) . . ?
O3W Na2 Mo6 100.4(6) . . ?
O3W Na2 Mo5 85.5(4) . . ?
O3W Na2 Na1 146.8(4) . . ?
O3W Na2 O14 90.9(6) . . ?
O3W Na2 O9 120.5(5) . . ?
O3W Na2 O12 65.1(4) . . ?
O2W Na2 Mo1 100.2(7) . . ?
O2W Na2 Mo6 126.2(7) . . ?
O2W Na2 Mo5 152.7(5) . . ?
O2W Na2 Na1 145.7(5) . . ?
O2W Na2 O10 125.5(6) . . ?
O2W Na2 O7 102.0(6) . . ?
O2W Na2 O14 90.8(7) . . ?
O2W Na2 O13 157.2(7) . . ?
O2W Na2 O9 63.3(5) . . ?
O2W Na2 O12 122.5(6) . . ?
O2W Na2 O3W 67.6(6) . . ?
Mo4 O10 Na1 106.4(3) . . ?
Mo4 O10 Na2 107.7(3) . . ?
Mo3 O10 Mo4 131.8(3) . . ?
Mo3 O10 Na1 106.5(3) . . ?
Mo3 O10 Na2 108.2(3) . . ?
Na1 O10 Na2 87.1(2) . . ?
Mo1 O7 Mo2 132.6(3) . . ?
Mo1 O7 Na1 105.9(3) . . ?
Mo1 O7 Na2 107.3(3) . . ?
Mo2 O7 Na1 105.2(3) . . ?
Mo2 O7 Na2 108.8(2) . . ?
Na2 O7 Na1 87.8(2) . . ?
Mo1 O15 Na1 93.1(2) . . ?
Mo6 O15 Mo1 77.9(3) . . ?
Mo6 O15 Na1 94.0(2) . . ?
Mo1 O14 Na2 94.8(2) . . ?
Mo6 O14 Mo1 78.8(2) . . ?
Mo6 O14 Na2 94.9(2) . . ?
Mo6 O13 Na1 106.2(2) . . ?
Mo6 O13 Na2 105.5(3) . . ?
Mo5 O13 Mo6 133.4(3) . . ?
Mo5 O13 Na1 106.7(3) . . ?
Mo5 O13 Na2 108.2(2) . . ?
Na2 O13 Na1 87.2(2) . . ?
Mo2 O8 Na1 95.2(3) . . ?
Mo3 O8 Mo2 80.4(3) . . ?
Mo3 O8 Na1 95.5(3) . . ?
Mo5 O11 Na1 93.7(3) . . ?
Mo4 O11 Mo5 77.9(3) . . ?
Mo4 O11 Na1 94.3(3) . . ?
N13 N14 Mo5 120.6(6) . . ?
N15 N14 Mo5 128.7(7) . . ?
N15 N14 N13 110.7(8) . . ?
Mo2 O9 Mo3 77.2(3) . . ?
Mo2 O9 Na2 93.2(2) . . ?
Mo3 O9 Na2 93.5(3) . . ?
Mo5 O12 Mo4 79.5(3) . . ?
Mo5 O12 Na2 94.0(2) . . ?
Mo4 O12 Na2 94.4(3) . . ?
N14 N13 Mo6 119.6(6) . . ?
C10 N13 Mo6 133.0(7) . . ?
C10 N13 N14 107.4(8) . . ?
N2 N1 Mo1 118.6(6) . . ?
C2 N1 Mo1 132.6(9) . . ?
C2 N1 N2 108.8(9) . . ?
N8 N7 Mo4 118.3(7) . . ?
C6 N7 Mo4 130.7(8) . . ?
C6 N7 N8 111.0(9) . . ?
N4 N5 Mo1 120.1(6) . . ?
N6 N5 Mo1 129.7(8) . . ?
N6 N5 N4 110.2(8) . . ?
N16 N17 Mo6 120.3(7) . . ?
N16 N17 N18 106.8(9) . . ?
N18 N17 Mo6 132.9(8) . . ?
N11 N10 Mo3 120.5(6) . . ?
C8 N10 Mo3 132.9(9) . . ?
C8 N10 N11 106.6(9) . . ?
N7 N8 Mo3 122.4(7) . . ?
N9 N8 Mo3 130.1(8) . . ?
N9 N8 N7 107.5(9) . . ?
N1 N2 Mo2 121.1(6) . . ?
N3 N2 Mo2 132.7(9) . . ?
N3 N2 N1 106.2(9) . . ?
N10 N11 Mo4 116.9(6) . . ?
N12 N11 Mo4 134.0(9) . . ?
N12 N11 N10 108.9(9) . . ?
N5 N4 Mo2 120.0(6) . . ?
C4 N4 Mo2 129.7(8) . . ?
C4 N4 N5 110.3(9) . . ?
N17 N16 Mo5 120.4(7) . . ?
N17 N16 C12 109.8(10) . . ?
C12 N16 Mo5 129.8(9) . . ?
N2 N3 H3 125.4 . . ?
C1 N3 N2 109.2(12) . . ?
C1 N3 H3 125.4 . . ?
N14 N15 H15 128.4 . . ?
N14 N15 C9 103.2(10) . . ?
C9 N15 H15 128.4 . . ?
N13 C10 H10 126.0 . . ?
N13 C10 C9 107.9(9) . . ?
C9 C10 H10 126.0 . . ?
N8 N9 C5 108.2(11) . . ?
N1 C2 H2 126.4 . . ?
N1 C2 C1 107.1(11) . . ?
C1 C2 H2 126.4 . . ?
N5 N6 C3 103.9(11) . . ?
N11 N12 H12 126.9 . . ?
N11 N12 C7 106.2(11) . . ?
C7 N12 H12 126.9 . . ?
N16 C12 H12A 127.0 . . ?
N16 C12 C11 106.0(11) . . ?
C11 C12 H12A 127.0 . . ?
C12 C11 H11 125.3 . . ?
N18 C11 C12 109.4(11) . . ?
N18 C11 H11 125.3 . . ?
N17 N18 H18 126.0 . . ?
C11 N18 N17 108.0(11) . . ?
C11 N18 H18 126.0 . . ?
N7 C6 H6 127.1 . . ?
N7 C6 C5 105.8(11) . . ?
C5 C6 H6 127.1 . . ?
N10 C8 H8 126.0 . . ?
N10 C8 C7 108.0(10) . . ?
C7 C8 H8 126.0 . . ?
N3 C1 C2 108.6(11) . . ?
N3 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
N15 C9 H9 124.6 . . ?
C10 C9 N15 110.7(10) . . ?
C10 C9 H9 124.6 . . ?
N12 C7 C8 110.3(10) . . ?
N12 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
N9 C5 C6 107.6(13) . . ?
N9 C5 H5 126.2 . . ?
C6 C5 H5 126.2 . . ?
N6 C3 H3A 125.0 . . ?
C4 C3 N6 109.9(12) . . ?
C4 C3 H3A 125.0 . . ?
N4 C4 C3 105.7(11) . . ?
N4 C4 H4 127.1 . . ?
C3 C4 H4 127.1 . . ?

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
Mo1 N1 N2 Mo2 0.8(9) . . . . ?
Mo1 N1 N2 N3 179.6(6) . . . . ?
Mo1 N1 C2 C1 178.8(7) . . . . ?
Mo1 N5 N4 Mo2 0.9(8) . . . . ?
Mo1 N5 N4 C4 -178.1(6) . . . . ?
Mo1 N5 N6 C3 177.6(7) . . . . ?
Mo6 N13 C10 C9 177.8(7) . . . . ?
Mo6 N17 N16 Mo5 -1.7(9) . . . . ?
Mo6 N17 N16 C12 176.2(6) . . . . ?
Mo6 N17 N18 C11 -177.7(7) . . . . ?
Mo2 N2 N3 C1 -178.9(8) . . . . ?
Mo2 N4 C4 C3 -178.4(7) . . . . ?
Mo5 N14 N13 Mo6 0.9(9) . . . . ?
Mo5 N14 N13 C10 178.5(6) . . . . ?
Mo5 N14 N15 C9 -178.2(7) . . . . ?
Mo5 N16 C12 C11 -179.1(7) . . . . ?
Mo4 N7 N8 Mo3 0.5(9) . . . . ?
Mo4 N7 N8 N9 -177.5(6) . . . . ?
Mo4 N7 C6 C5 177.2(7) . . . . ?
Mo4 N11 N12 C7 -177.1(9) . . . . ?
Mo3 N10 N11 Mo4 -2.1(9) . . . . ?
Mo3 N10 N11 N12 -177.9(7) . . . . ?
Mo3 N10 C8 C7 179.3(8) . . . . ?
Mo3 N8 N9 C5 -178.2(7) . . . . ?
N14 N13 C10 C9 0.7(12) . . . . ?
N14 N15 C9 C10 -1.8(13) . . . . ?
N13 N14 N15 C9 2.3(11) . . . . ?
N13 C10 C9 N15 0.7(14) . . . . ?
N1 N2 N3 C1 2.4(12) . . . . ?
N1 C2 C1 N3 1.1(14) . . . . ?
N7 N8 N9 C5 -0.4(11) . . . . ?
N7 C6 C5 N9 0.3(13) . . . . ?
N5 N4 C4 C3 0.5(11) . . . . ?
N5 N6 C3 C4 0.0(12) . . . . ?
N17 N16 C12 C11 3.2(12) . . . . ?
N10 N11 N12 C7 -2.2(13) . . . . ?
N10 C8 C7 N12 -1.6(16) . . . . ?
N8 N7 C6 C5 -0.6(12) . . . . ?
N8 N9 C5 C6 0.1(13) . . . . ?
N2 N1 C2 C1 0.4(12) . . . . ?
N2 N3 C1 C2 -2.2(14) . . . . ?
N11 N10 C8 C7 0.2(13) . . . . ?
N11 N12 C7 C8 2.4(15) . . . . ?
N4 N5 N6 C3 0.4(11) . . . . ?
N16 N17 N18 C11 0.7(11) . . . . ?
N16 C12 C11 N18 -2.8(13) . . . . ?
N15 N14 N13 Mo6 -179.5(6) . . . . ?
N15 N14 N13 C10 -1.9(10) . . . . ?
C2 N1 N2 Mo2 179.5(6) . . . . ?
C2 N1 N2 N3 -1.7(10) . . . . ?
N6 N5 N4 Mo2 178.4(6) . . . . ?
N6 N5 N4 C4 -0.6(10) . . . . ?
N6 C3 C4 N4 -0.3(13) . . . . ?
C12 C11 N18 N17 1.3(13) . . . . ?
N18 N17 N16 Mo5 179.6(6) . . . . ?
N18 N17 N16 C12 -2.5(10) . . . . ?
C6 N7 N8 Mo3 178.6(6) . . . . ?
C6 N7 N8 N9 0.6(11) . . . . ?
C8 N10 N11 Mo4 177.1(7) . . . . ?
C8 N10 N11 N12 1.2(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.260 0.000 0.500 1909.8 1003.3 '92 H2O'
2 -0.198 0.500 0.000 1909.8 1003.3 '92 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.060
_oxdiff_exptl_absorpt_empirical_full_min 0.959

# start Validation Reply Form
_vrf_PLAT220_exp_22437_sq        
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        6.2 Ratio 
RESPONSE: There are some disorders in the structure.
;
_vrf_PLAT242_exp_22437_sq        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Na2 Check 
RESPONSE: O3w and O2w are water molecules bound to the heavier Na2 leading to a 
 significant discrepancy in Ueqs.
;
# end Validation Reply Form
