# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ddb
_database_code_depnum_ccdc_archive 'CCDC 2168704'
loop_
_audit_author_name
_audit_author_address
'Hui-Li Guo'
;He Nan University
China
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_ddb                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 4 Report
RESPONSE: In the large polyoxometalate structure, 
 a handful of light atoms were refined isotropically, 
 in order to avoid the ADP max/min ratio of few solvent water molecules.
;
_vrf_PLAT430_ddb                 
;
PROBLEM: Short Inter D...A Contact O1W ..O5W . 2.71 Ang. 
RESPONSE: This structure shows several short O...O distances which are thought
 to result from possible O-H...O hydrogen bonds.
In the crystal structure, there are a number of short connections
O...O or O...N in the range 2.55-2.84 Ang, which indicate extensive
 H bonding interactions among them. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H67 Fe10 Mo24 N4 Na6 O141 P17'
_chemical_formula_weight         6145.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   26.8287(5)
_cell_length_b                   26.8287(5)
_cell_length_c                   40.8233(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29383.8(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.42

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.778
_exptl_crystal_F_000             23456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.253
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40848
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8425
_reflns_number_gt                6819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+784.2456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8425
_refine_ls_number_parameters     470
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.250000 0.21099(5) 0.000000 0.0147(3) Uani 1 2 d S T P . .
Fe2 Fe 0.02188(3) 0.15590(3) -0.07192(2) 0.01333(18) Uani 1 1 d . . . . .
Fe3 Fe -0.03907(4) 0.03393(4) -0.02259(2) 0.0204(2) Uani 1 1 d . . . . .
Mo1 Mo 0.12208(2) 0.25877(2) 0.02867(2) 0.01460(12) Uani 1 1 d . . . . .
Mo2 Mo 0.12366(2) 0.16224(2) 0.02839(2) 0.01525(12) Uani 1 1 d . . . . .
Mo3 Mo 0.18457(2) 0.09682(2) -0.03454(2) 0.01597(12) Uani 1 1 d . . . . .
Mo4 Mo 0.22328(2) 0.14721(2) -0.08257(2) 0.01570(12) Uani 1 1 d . . . . .
Mo5 Mo 0.22645(2) 0.27655(2) -0.08104(2) 0.01492(12) Uani 1 1 d . . . . .
Mo6 Mo 0.18201(2) 0.32374(2) -0.03402(2) 0.01435(12) Uani 1 1 d . . . . .
P1 P 0.12609(6) 0.20931(6) -0.04808(4) 0.0124(3) Uani 1 1 d . . . . .
P2 P 0.06905(6) 0.07538(6) -0.01556(4) 0.0164(3) Uani 1 1 d . . . . .
P3 P 0.06307(6) 0.34786(6) -0.01399(4) 0.0151(3) Uani 1 1 d . . . . .
P4 P 0.19519(6) 0.21521(7) -0.14975(4) 0.0169(3) Uani 1 1 d . . . . .
P5 P 0.000000 0.250000 -0.125000 0.0124(6) Uani 1 4 d S T P . .
O1 O 0.11952(19) 0.2707(2) 0.06896(11) 0.0235(11) Uani 1 1 d . . . . .
O2 O 0.1230(2) 0.1500(2) 0.06864(12) 0.0265(11) Uani 1 1 d . . . . .
O3 O 0.22198(19) 0.04669(19) -0.03499(13) 0.0257(11) Uani 1 1 d . . . . .
O4 O 0.2685(2) 0.1077(2) -0.09375(13) 0.0269(11) Uani 1 1 d . . . . .
O5 O 0.27282(19) 0.31632(19) -0.08873(12) 0.0256(11) Uiso 1 1 d . . . . .
O6 O 0.2167(2) 0.3756(2) -0.03193(13) 0.0274(11) Uani 1 1 d . . . . .
O7 O 0.07508(17) 0.20686(17) -0.06384(12) 0.0189(10) Uani 1 1 d . . . . .
O8 O 0.13390(17) 0.16338(16) -0.02594(11) 0.0149(9) Uani 1 1 d . . . . .
O9 O 0.13013(17) 0.25689(17) -0.02703(10) 0.0157(9) Uani 1 1 d . . . . .
O10 O 0.16934(17) 0.21113(16) -0.07303(10) 0.0150(9) Uani 1 1 d . . . . .
O11 O 0.03755(17) 0.02918(17) -0.00757(12) 0.0206(10) Uani 1 1 d . . . . .
O12 O 0.04507(17) 0.10345(18) -0.04342(12) 0.0203(10) Uani 1 1 d . . . . .
O13 O 0.07424(18) 0.10725(18) 0.01548(11) 0.0207(10) Uani 1 1 d . . . . .
O14 O 0.12083(17) 0.05715(17) -0.02671(12) 0.0205(10) Uani 1 1 d . . . . .
O15 O 0.02743(17) 0.32222(17) -0.03817(11) 0.0181(10) Uani 1 1 d . . . . .
O16 O 0.11349(17) 0.35721(18) -0.03185(11) 0.0193(10) Uani 1 1 d . . . . .
O17 O 0.04440(18) 0.39737(18) -0.00116(12) 0.0202(10) Uani 1 1 d . . . . .
O18 O 0.06941(17) 0.31132(18) 0.01479(11) 0.0188(10) Uani 1 1 d . . . . .
O19 O 0.14105(18) 0.21891(18) -0.16007(11) 0.0199(10) Uiso 1 1 d . . . . .
O20 O 0.22956(19) 0.2144(2) -0.17973(12) 0.0259(11) Uani 1 1 d . . . . .
O21 O 0.20351(18) 0.16725(18) -0.12971(11) 0.0203(10) Uani 1 1 d . . . . .
O22 O 0.20849(18) 0.26169(19) -0.12885(11) 0.0214(10) Uani 1 1 d . . . . .
O23 O 0.17408(17) 0.31417(18) 0.01655(11) 0.0186(10) Uani 1 1 d . . . . .
O24 O 0.07023(17) 0.20978(18) 0.02042(11) 0.0196(10) Uani 1 1 d . . . . .
O25 O 0.17817(16) 0.21168(17) 0.02549(11) 0.0152(9) Uani 1 1 d . . . . .
O26 O 0.17830(17) 0.10823(17) 0.01622(11) 0.0188(10) Uani 1 1 d . . . . .
O27 O 0.16326(17) 0.10670(17) -0.07986(11) 0.0188(10) Uani 1 1 d . . . . .
O28 O 0.23336(16) 0.15175(17) -0.03483(11) 0.0165(9) Uani 1 1 d . . . . .
O29 O 0.26778(17) 0.21115(17) -0.08394(11) 0.0176(9) Uani 1 1 d . . . . .
O30 O 0.16662(17) 0.31634(18) -0.08011(11) 0.0190(10) Uani 1 1 d . . . . .
O31 O 0.23191(16) 0.26963(17) -0.03309(11) 0.0160(9) Uani 1 1 d . . . . .
O32 O -0.00608(17) 0.20311(17) -0.10400(11) 0.0179(10) Uani 1 1 d . . . . .
Na1 Na -0.08499(11) 0.17743(14) -0.09192(8) 0.0354(8) Uani 1 1 d . . . . .
Na2 Na 0.000000 0.250000 -0.01006(12) 0.0345(10) Uani 1 2 d S T P . .
O1W O -0.1206(3) 0.0359(3) -0.02266(17) 0.0503(17) Uiso 1 1 d . . . . .
O2W O -0.12554(18) 0.17751(18) -0.14360(11) 0.0197(10) Uiso 1 1 d . . . . .
O3W O 0.1789(12) 0.0690(12) -0.1558(7) 0.149(10) Uiso 0.5 1 d . . P . .
O4W O 0.3503(7) 0.1003(7) -0.125000 0.074(7) Uiso 0.5 2 d S . P . .
O5W O 0.2801(7) 0.0980(7) -0.1816(4) 0.070(5) Uiso 0.5 1 d . . P . .
N1 N 0.1374(7) -0.0437(7) -0.0446(4) 0.083(7) Uiso 0.5 1 d G . P . .
C1 C 0.1123(6) -0.0252(7) -0.0719(5) 0.097(10) Uiso 0.5 1 d G . P . .
H1A H 0.082826 -0.007484 -0.069209 0.116 Uiso 0.5 1 calc R U P . .
C2 C 0.1313(8) -0.0334(8) -0.1031(4) 0.113(12) Uiso 0.5 1 d G . P . .
H2A H 0.114582 -0.021031 -0.121313 0.136 Uiso 0.5 1 calc R U P . .
C3 C 0.1754(8) -0.0599(9) -0.1071(4) 0.090(9) Uiso 0.5 1 d G . P . .
C4 C 0.2005(6) -0.0783(8) -0.0798(5) 0.112(12) Uiso 0.5 1 d G . P . .
H4A H 0.229979 -0.096070 -0.082512 0.134 Uiso 0.5 1 calc R U P . .
C5 C 0.1815(7) -0.0702(7) -0.0486(4) 0.091(9) Uiso 0.5 1 d G . P . .
H5A H 0.198225 -0.082524 -0.030407 0.109 Uiso 0.5 1 calc R U P . .
N2 N -0.0361(6) -0.0737(4) -0.0875(4) 0.021(4) Uiso 0.25 1 d G U P . .
C6 C -0.0038(6) -0.1002(6) -0.0674(3) 0.017(4) Uiso 0.25 1 d G U P . .
H6A H 0.010183 -0.084678 -0.048296 0.020 Uiso 0.25 1 d R U P . .
C7 C 0.0081(7) -0.1493(6) -0.0749(4) 0.031(4) Uiso 0.25 1 d G U P . .
H7A H 0.030430 -0.167686 -0.060968 0.037 Uiso 0.25 1 d R U P . .
C8 C -0.0122(7) -0.1718(5) -0.1025(5) 0.028(4) Uiso 0.25 1 d G U P . .
C9 C -0.0444(7) -0.1453(6) -0.1226(4) 0.024(4) Uiso 0.25 1 d G U P . .
H9A H -0.058445 -0.160820 -0.141656 0.029 Uiso 0.25 1 d R U P . .
C10 C -0.0564(5) -0.0962(5) -0.1151(3) 0.007(3) Uiso 0.25 1 d G U P . .
H10A H -0.078693 -0.077813 -0.128973 0.009 Uiso 0.25 1 d R U P . .
N3 N 0.0336(13) -0.3245(6) -0.1188(6) 0.052(6) Uiso 0.25 1 d D U P . .
C11 C 0.0160(15) -0.3089(7) -0.0884(6) 0.048(5) Uiso 0.25 1 d D U P . .
H11A H 0.013156 -0.332230 -0.070692 0.058 Uiso 0.25 1 d R U P . .
C12 C 0.0028(18) -0.2593(8) -0.0837(4) 0.042(5) Uiso 0.25 1 d D U P . .
H12A H -0.009366 -0.248059 -0.062837 0.050 Uiso 0.25 1 d R U P . .
C13 C 0.0078(5) -0.2260(5) -0.10963(15) 0.048(4) Uiso 0.5 1 d D U P . .
C14 C 0.0358(16) -0.2919(7) -0.1450(5) 0.055(6) Uiso 0.25 1 d D U P . .
H14A H 0.045879 -0.303719 -0.166161 0.066 Uiso 0.25 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O31 2.130(5) 5 ?
Fe1 O31 2.130(5) . ?
Fe1 O28 2.179(5) . ?
Fe1 O28 2.179(5) 5 ?
Fe1 O25 2.190(4) . ?
Fe1 O25 2.190(4) 5 ?
Fe2 O12 1.929(5) . ?
Fe2 O32 1.970(4) . ?
Fe2 O15 1.998(5) 10_454 ?
Fe2 O7 2.004(5) . ?
Fe2 O19 2.036(5) 19_565 ?
Fe2 O2W 2.130(5) 28 ?
Fe2 Na1 3.037(3) . ?
Fe3 O20 1.982(5) 19_565 ?
Fe3 O17 2.045(5) 10_454 ?
Fe3 O11 2.094(5) 17 ?
Fe3 O11 2.149(5) . ?
Fe3 O1W 2.189(7) . ?
Mo1 O1 1.677(5) . ?
Mo1 O24 1.943(5) . ?
Mo1 O25 1.969(4) . ?
Mo1 O18 2.075(5) . ?
Mo1 O23 2.098(5) . ?
Mo1 O9 2.285(4) . ?
Mo1 Mo2 2.5902(8) . ?
Mo1 Na2 3.644(2) . ?
Mo2 O2 1.676(5) . ?
Mo2 O24 1.946(5) . ?
Mo2 O25 1.978(4) . ?
Mo2 O13 2.052(5) . ?
Mo2 O26 2.120(5) . ?
Mo2 O8 2.235(4) . ?
Mo3 O3 1.678(5) . ?
Mo3 O27 1.955(5) . ?
Mo3 O28 1.971(5) . ?
Mo3 O14 2.040(5) . ?
Mo3 O26 2.101(5) . ?
Mo3 O8 2.272(4) . ?
Mo3 Mo4 2.5984(8) . ?
Mo4 O4 1.674(5) . ?
Mo4 O27 1.946(5) . ?
Mo4 O28 1.971(4) . ?
Mo4 O21 2.067(4) . ?
Mo4 O29 2.091(5) . ?
Mo4 O10 2.277(4) . ?
Mo5 O5 1.669(5) . ?
Mo5 O30 1.928(5) . ?
Mo5 O31 1.972(4) . ?
Mo5 O22 2.049(5) . ?
Mo5 O29 2.079(5) . ?
Mo5 O10 2.353(4) . ?
Mo5 Mo6 2.5903(8) . ?
Mo6 O6 1.675(5) . ?
Mo6 O30 1.937(5) . ?
Mo6 O31 1.975(5) . ?
Mo6 O16 2.048(5) . ?
Mo6 O23 2.091(5) . ?
Mo6 O9 2.288(4) . ?
Mo6 Na1 3.516(3) 10_454 ?
P1 O7 1.514(5) . ?
P1 O8 1.543(5) . ?
P1 O9 1.543(5) . ?
P1 O10 1.545(5) . ?
P2 O12 1.508(5) . ?
P2 O13 1.535(5) . ?
P2 O11 1.535(5) . ?
P2 O14 1.542(5) . ?
P3 O17 1.513(5) . ?
P3 O15 1.537(5) . ?
P3 O18 1.540(5) . ?
P3 O16 1.557(5) . ?
P3 Na2 3.1277(17) . ?
P3 Na1 3.306(4) 10_454 ?
P4 O19 1.516(5) . ?
P4 O20 1.533(5) . ?
P4 O21 1.541(5) . ?
P4 O22 1.552(5) . ?
P5 O32 1.531(4) 10_454 ?
P5 O32 1.531(4) 19_565 ?
P5 O32 1.531(4) 28 ?
P5 O32 1.531(4) . ?
P5 Na1 3.288(3) 10_454 ?
P5 Na1 3.288(3) 28 ?
P5 Na1 3.288(3) 19_565 ?
P5 Na1 3.288(3) . ?
O15 Na2 2.369(5) . ?
O15 Na1 2.683(6) 10_454 ?
O16 Na1 2.732(6) 10_454 ?
O18 Na2 2.684(5) . ?
O19 Na1 2.339(6) 28 ?
O24 Na2 2.503(5) . ?
O30 Na1 2.249(5) 10_454 ?
O32 Na1 2.280(6) . ?
Na1 O2W 2.374(6) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9300 . ?
C3 C4 1.3900 . ?
C3 C3 1.57(3) 7_544 ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9599 . ?
C7 C8 1.3900 . ?
C7 C11 1.41(3) 10_444 ?
C7 H7A 0.9602 . ?
C7 H11A 0.77(4) 10_444 ?
C8 C11 0.78(3) 10_444 ?
C8 N3 0.88(3) 10_444 ?
C8 C9 1.3900 . ?
C8 C14 1.39(4) 7_544 ?
C8 C13 1.575(16) . ?
C8 C12 2.02(2) 10_444 ?
C8 H11A 1.30(3) 10_444 ?
C9 N3 0.88(2) 10_444 ?
C9 C10 1.3900 . ?
C9 C14 1.93(2) 10_444 ?
C9 C14 1.98(5) 7_544 ?
C9 C11 2.01(3) 10_444 ?
C9 H9A 0.9600 . ?
C10 H10A 0.9600 . ?
N3 C14 1.20(5) 16_444 ?
N3 C14 1.383(9) . ?
N3 C11 1.389(9) . ?
N3 N3 1.63(6) 16_444 ?
N3 C13 1.79(2) 10_444 ?
C11 C14 1.15(4) 16_444 ?
C11 C12 1.391(9) . ?
C11 C13 1.43(2) 10_444 ?
C11 C12 1.91(4) 10_444 ?
C11 H11A 0.9598 . ?
C12 C12 0.52(4) 10_444 ?
C12 C13 1.17(3) 10_444 ?
C12 C13 1.392(9) . ?
C12 C14 1.54(4) 16_444 ?
C12 C14 1.91(4) 7_544 ?
C12 H12A 0.9600 . ?
C12 H12A 0.89(2) 10_444 ?
C13 C13 1.36(3) 10_444 ?
C13 C14 1.384(9) 7_544 ?
C13 C13 1.397(9) 7_544 ?
C13 C13 1.74(3) 16_444 ?
C13 C14 1.86(3) 16_444 ?
C13 C14 1.92(3) 10_444 ?
C14 C14 1.65(4) 16_444 ?
C14 H14A 0.9598 . ?

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
O31 Fe1 O31 84.7(2) 5 . ?
O31 Fe1 O28 178.23(17) 5 . ?
O31 Fe1 O28 94.49(17) . . ?
O31 Fe1 O28 94.49(17) 5 5 ?
O31 Fe1 O28 178.23(17) . 5 ?
O28 Fe1 O28 86.3(2) . 5 ?
O31 Fe1 O25 83.85(17) 5 . ?
O31 Fe1 O25 95.43(17) . . ?
O28 Fe1 O25 97.82(17) . . ?
O28 Fe1 O25 82.90(16) 5 . ?
O31 Fe1 O25 95.43(17) 5 5 ?
O31 Fe1 O25 83.84(17) . 5 ?
O28 Fe1 O25 82.90(16) . 5 ?
O28 Fe1 O25 97.82(17) 5 5 ?
O25 Fe1 O25 179.0(2) . 5 ?
O12 Fe2 O32 173.1(2) . . ?
O12 Fe2 O15 90.7(2) . 10_454 ?
O32 Fe2 O15 91.00(19) . 10_454 ?
O12 Fe2 O7 99.7(2) . . ?
O32 Fe2 O7 86.67(19) . . ?
O15 Fe2 O7 99.1(2) 10_454 . ?
O12 Fe2 O19 89.5(2) . 19_565 ?
O32 Fe2 O19 83.8(2) . 19_565 ?
O15 Fe2 O19 88.20(19) 10_454 19_565 ?
O7 Fe2 O19 168.1(2) . 19_565 ?
O12 Fe2 O2W 84.5(2) . 28 ?
O32 Fe2 O2W 93.32(19) . 28 ?
O15 Fe2 O2W 173.75(19) 10_454 28 ?
O7 Fe2 O2W 85.69(19) . 28 ?
O19 Fe2 O2W 87.78(19) 19_565 28 ?
O12 Fe2 Na1 127.27(16) . . ?
O32 Fe2 Na1 48.66(15) . . ?
O15 Fe2 Na1 60.29(15) 10_454 . ?
O7 Fe2 Na1 125.95(15) . . ?
O19 Fe2 Na1 50.33(15) 19_565 . ?
O2W Fe2 Na1 119.97(15) 28 . ?
O20 Fe3 O17 126.0(2) 19_565 10_454 ?
O20 Fe3 O11 115.4(2) 19_565 17 ?
O17 Fe3 O11 118.6(2) 10_454 17 ?
O20 Fe3 O11 102.9(2) 19_565 . ?
O17 Fe3 O11 89.91(19) 10_454 . ?
O11 Fe3 O11 76.4(2) 17 . ?
O20 Fe3 O1W 92.9(2) 19_565 . ?
O17 Fe3 O1W 84.7(2) 10_454 . ?
O11 Fe3 O1W 92.3(2) 17 . ?
O11 Fe3 O1W 163.4(2) . . ?
O1 Mo1 O24 105.6(2) . . ?
O1 Mo1 O25 102.6(2) . . ?
O24 Mo1 O25 95.83(19) . . ?
O1 Mo1 O18 96.4(2) . . ?
O24 Mo1 O18 85.69(19) . . ?
O25 Mo1 O18 159.78(18) . . ?
O1 Mo1 O23 97.1(2) . . ?
O24 Mo1 O23 156.13(18) . . ?
O25 Mo1 O23 86.03(18) . . ?
O18 Mo1 O23 84.67(19) . . ?
O1 Mo1 O9 169.8(2) . . ?
O24 Mo1 O9 83.12(18) . . ?
O25 Mo1 O9 81.26(17) . . ?
O18 Mo1 O9 78.90(17) . . ?
O23 Mo1 O9 73.62(17) . . ?
O1 Mo1 Mo2 101.25(18) . . ?
O24 Mo1 Mo2 48.29(14) . . ?
O25 Mo1 Mo2 49.13(13) . . ?
O18 Mo1 Mo2 133.58(14) . . ?
O23 Mo1 Mo2 134.15(13) . . ?
O9 Mo1 Mo2 88.39(12) . . ?
O1 Mo1 Na2 113.64(19) . . ?
O24 Mo1 Na2 40.35(14) . . ?
O25 Mo1 Na2 128.08(13) . . ?
O18 Mo1 Na2 46.64(13) . . ?
O23 Mo1 Na2 122.76(13) . . ?
O9 Mo1 Na2 69.62(13) . . ?
Mo2 Mo1 Na2 87.032(19) . . ?
O2 Mo2 O24 106.5(2) . . ?
O2 Mo2 O25 101.4(2) . . ?
O24 Mo2 O25 95.46(19) . . ?
O2 Mo2 O13 96.0(2) . . ?
O24 Mo2 O13 87.3(2) . . ?
O25 Mo2 O13 160.80(19) . . ?
O2 Mo2 O26 95.9(2) . . ?
O24 Mo2 O26 156.63(19) . . ?
O25 Mo2 O26 86.16(18) . . ?
O13 Mo2 O26 83.99(19) . . ?
O2 Mo2 O8 167.7(2) . . ?
O24 Mo2 O8 85.16(18) . . ?
O25 Mo2 O8 80.83(17) . . ?
O13 Mo2 O8 80.47(17) . . ?
O26 Mo2 O8 72.05(17) . . ?
O2 Mo2 Mo1 101.01(18) . . ?
O24 Mo2 Mo1 48.20(14) . . ?
O25 Mo2 Mo1 48.84(13) . . ?
O13 Mo2 Mo1 135.18(14) . . ?
O26 Mo2 Mo1 134.08(13) . . ?
O8 Mo2 Mo1 89.58(11) . . ?
O3 Mo3 O27 105.9(2) . . ?
O3 Mo3 O28 101.7(2) . . ?
O27 Mo3 O28 94.99(18) . . ?
O3 Mo3 O14 94.9(2) . . ?
O27 Mo3 O14 88.50(19) . . ?
O28 Mo3 O14 161.43(19) . . ?
O3 Mo3 O26 100.1(2) . . ?
O27 Mo3 O26 152.89(19) . . ?
O28 Mo3 O26 87.15(18) . . ?
O14 Mo3 O26 81.62(19) . . ?
O3 Mo3 O8 171.7(2) . . ?
O27 Mo3 O8 82.21(18) . . ?
O28 Mo3 O8 79.08(17) . . ?
O14 Mo3 O8 83.35(17) . . ?
O26 Mo3 O8 71.65(17) . . ?
O3 Mo3 Mo4 99.77(18) . . ?
O27 Mo3 Mo4 48.08(13) . . ?
O28 Mo3 Mo4 48.77(13) . . ?
O14 Mo3 Mo4 136.47(14) . . ?
O26 Mo3 Mo4 134.46(13) . . ?
O8 Mo3 Mo4 86.95(11) . . ?
O4 Mo4 O27 105.2(2) . . ?
O4 Mo4 O28 102.1(2) . . ?
O27 Mo4 O28 95.26(19) . . ?
O4 Mo4 O21 95.6(2) . . ?
O27 Mo4 O21 89.2(2) . . ?
O28 Mo4 O21 159.95(19) . . ?
O4 Mo4 O29 95.7(2) . . ?
O27 Mo4 O29 158.79(19) . . ?
O28 Mo4 O29 84.11(18) . . ?
O21 Mo4 O29 84.74(19) . . ?
O4 Mo4 O10 169.6(2) . . ?
O27 Mo4 O10 83.39(18) . . ?
O28 Mo4 O10 82.62(17) . . ?
O21 Mo4 O10 78.48(17) . . ?
O29 Mo4 O10 75.50(17) . . ?
O4 Mo4 Mo3 99.54(18) . . ?
O27 Mo4 Mo3 48.37(14) . . ?
O28 Mo4 Mo3 48.76(13) . . ?
O21 Mo4 Mo3 137.33(14) . . ?
O29 Mo4 Mo3 132.47(13) . . ?
O10 Mo4 Mo3 90.50(11) . . ?
O5 Mo5 O30 105.7(2) . . ?
O5 Mo5 O31 101.0(2) . . ?
O30 Mo5 O31 95.42(19) . . ?
O5 Mo5 O22 96.9(2) . . ?
O30 Mo5 O22 86.0(2) . . ?
O31 Mo5 O22 160.8(2) . . ?
O5 Mo5 O29 97.5(2) . . ?
O30 Mo5 O29 155.84(19) . . ?
O31 Mo5 O29 86.41(18) . . ?
O22 Mo5 O29 84.67(19) . . ?
O5 Mo5 O10 171.4(2) . . ?
O30 Mo5 O10 82.42(18) . . ?
O31 Mo5 O10 80.80(17) . . ?
O22 Mo5 O10 80.45(17) . . ?
O29 Mo5 O10 74.07(17) . . ?
O5 Mo5 Mo6 99.79(18) . . ?
O30 Mo5 Mo6 48.05(14) . . ?
O31 Mo5 Mo6 49.04(13) . . ?
O22 Mo5 Mo6 133.84(14) . . ?
O29 Mo5 Mo6 134.44(13) . . ?
O10 Mo5 Mo6 87.82(11) . . ?
O6 Mo6 O30 104.7(2) . . ?
O6 Mo6 O31 103.4(2) . . ?
O30 Mo6 O31 95.04(19) . . ?
O6 Mo6 O16 97.7(2) . . ?
O30 Mo6 O16 84.00(19) . . ?
O31 Mo6 O16 158.42(19) . . ?
O6 Mo6 O23 96.2(2) . . ?
O30 Mo6 O23 157.65(19) . . ?
O31 Mo6 O23 87.70(18) . . ?
O16 Mo6 O23 85.40(18) . . ?
O6 Mo6 O9 169.2(2) . . ?
O30 Mo6 O9 84.89(18) . . ?
O31 Mo6 O9 80.44(18) . . ?
O16 Mo6 O9 78.00(17) . . ?
O23 Mo6 O9 73.67(17) . . ?
O6 Mo6 Mo5 100.80(18) . . ?
O30 Mo6 Mo5 47.78(14) . . ?
O31 Mo6 Mo5 48.93(13) . . ?
O16 Mo6 Mo5 131.26(14) . . ?
O23 Mo6 Mo5 135.93(13) . . ?
O9 Mo6 Mo5 89.39(11) . . ?
O6 Mo6 Na1 116.95(19) . 10_454 ?
O30 Mo6 Na1 35.71(15) . 10_454 ?
O31 Mo6 Na1 120.53(14) . 10_454 ?
O16 Mo6 Na1 50.83(14) . 10_454 ?
O23 Mo6 Na1 125.96(14) . 10_454 ?
O9 Mo6 Na1 68.07(12) . 10_454 ?
Mo5 Mo6 Na1 80.68(5) . 10_454 ?
O7 P1 O8 109.7(3) . . ?
O7 P1 O9 109.6(3) . . ?
O8 P1 O9 109.0(2) . . ?
O7 P1 O10 113.6(3) . . ?
O8 P1 O10 108.0(3) . . ?
O9 P1 O10 106.8(2) . . ?
O12 P2 O13 112.5(3) . . ?
O12 P2 O11 109.2(3) . . ?
O13 P2 O11 108.9(3) . . ?
O12 P2 O14 108.7(3) . . ?
O13 P2 O14 109.8(3) . . ?
O11 P2 O14 107.6(3) . . ?
O17 P3 O15 114.2(3) . . ?
O17 P3 O18 109.3(3) . . ?
O15 P3 O18 105.9(3) . . ?
O17 P3 O16 108.0(3) . . ?
O15 P3 O16 108.2(3) . . ?
O18 P3 O16 111.3(3) . . ?
O17 P3 Na2 122.7(2) . . ?
O15 P3 Na2 47.2(2) . . ?
O18 P3 Na2 59.1(2) . . ?
O16 P3 Na2 129.0(2) . . ?
O17 P3 Na1 124.9(2) . 10_454 ?
O15 P3 Na1 53.18(19) . 10_454 ?
O18 P3 Na1 125.7(2) . 10_454 ?
O16 P3 Na1 55.10(19) . 10_454 ?
Na2 P3 Na1 88.47(11) . 10_454 ?
O19 P4 O20 110.8(3) . . ?
O19 P4 O21 109.9(3) . . ?
O20 P4 O21 109.0(3) . . ?
O19 P4 O22 108.7(3) . . ?
O20 P4 O22 108.1(3) . . ?
O21 P4 O22 110.2(3) . . ?
O32 P5 O32 108.27(17) 10_454 19_565 ?
O32 P5 O32 108.27(17) 10_454 28 ?
O32 P5 O32 111.9(3) 19_565 28 ?
O32 P5 O32 111.9(3) 10_454 . ?
O32 P5 O32 108.27(17) 19_565 . ?
O32 P5 O32 108.27(17) 28 . ?
O32 P5 Na1 37.79(18) 10_454 10_454 ?
O32 P5 Na1 137.44(19) 19_565 10_454 ?
O32 P5 Na1 73.93(18) 28 10_454 ?
O32 P5 Na1 109.30(18) . 10_454 ?
O32 P5 Na1 137.44(19) 10_454 28 ?
O32 P5 Na1 109.30(18) 19_565 28 ?
O32 P5 Na1 37.79(18) 28 28 ?
O32 P5 Na1 73.94(18) . 28 ?
Na1 P5 Na1 99.71(4) 10_454 28 ?
O32 P5 Na1 73.93(18) 10_454 19_565 ?
O32 P5 Na1 37.79(18) 19_565 19_565 ?
O32 P5 Na1 109.30(18) 28 19_565 ?
O32 P5 Na1 137.44(19) . 19_565 ?
Na1 P5 Na1 99.71(4) 10_454 19_565 ?
Na1 P5 Na1 131.51(12) 28 19_565 ?
O32 P5 Na1 109.30(18) 10_454 . ?
O32 P5 Na1 73.94(18) 19_565 . ?
O32 P5 Na1 137.44(19) 28 . ?
O32 P5 Na1 37.78(18) . . ?
Na1 P5 Na1 131.51(12) 10_454 . ?
Na1 P5 Na1 99.71(4) 28 . ?
Na1 P5 Na1 99.71(4) 19_565 . ?
P1 O7 Fe2 138.0(3) . . ?
P1 O8 Mo2 125.1(3) . . ?
P1 O8 Mo3 128.2(3) . . ?
Mo2 O8 Mo3 102.48(17) . . ?
P1 O9 Mo1 124.5(2) . . ?
P1 O9 Mo6 128.4(3) . . ?
Mo1 O9 Mo6 99.46(17) . . ?
P1 O10 Mo4 124.5(2) . . ?
P1 O10 Mo5 127.2(2) . . ?
Mo4 O10 Mo5 97.13(17) . . ?
P2 O11 Fe3 140.1(3) . 17 ?
P2 O11 Fe3 114.7(3) . . ?
Fe3 O11 Fe3 103.6(2) 17 . ?
P2 O12 Fe2 163.1(3) . . ?
P2 O13 Mo2 132.1(3) . . ?
P2 O14 Mo3 129.5(3) . . ?
P3 O15 Fe2 136.3(3) . 10_454 ?
P3 O15 Na2 104.4(2) . . ?
Fe2 O15 Na2 111.6(2) 10_454 . ?
P3 O15 Na1 99.5(2) . 10_454 ?
Fe2 O15 Na1 79.41(16) 10_454 10_454 ?
Na2 O15 Na1 125.3(2) . 10_454 ?
P3 O16 Mo6 136.8(3) . . ?
P3 O16 Na1 97.0(2) . 10_454 ?
Mo6 O16 Na1 93.63(18) . 10_454 ?
P3 O17 Fe3 131.8(3) . 10_454 ?
P3 O18 Mo1 135.7(3) . . ?
P3 O18 Na2 91.4(2) . . ?
Mo1 O18 Na2 99.16(18) . . ?
P4 O19 Fe2 137.6(3) . 28 ?
P4 O19 Na1 134.6(3) . 28 ?
Fe2 O19 Na1 87.6(2) 28 28 ?
P4 O20 Fe3 132.5(3) . 28 ?
P4 O21 Mo4 138.4(3) . . ?
P4 O22 Mo5 137.2(3) . . ?
Mo6 O23 Mo1 112.8(2) . . ?
Mo1 O24 Mo2 83.52(18) . . ?
Mo1 O24 Na2 109.5(2) . . ?
Mo2 O24 Na2 157.0(3) . . ?
Mo1 O25 Mo2 82.03(16) . . ?
Mo1 O25 Fe1 135.2(2) . . ?
Mo2 O25 Fe1 132.3(2) . . ?
Mo3 O26 Mo2 112.7(2) . . ?
Mo4 O27 Mo3 83.55(18) . . ?
Mo3 O28 Mo4 82.46(17) . . ?
Mo3 O28 Fe1 132.6(2) . . ?
Mo4 O28 Fe1 135.9(2) . . ?
Mo5 O29 Mo4 112.7(2) . . ?
Mo5 O30 Mo6 84.17(18) . . ?
Mo5 O30 Na1 148.0(3) . 10_454 ?
Mo6 O30 Na1 114.1(2) . 10_454 ?
Mo5 O31 Mo6 82.03(17) . . ?
Mo5 O31 Fe1 135.7(2) . . ?
Mo6 O31 Fe1 135.2(2) . . ?
P5 O32 Fe2 149.3(3) . . ?
P5 O32 Na1 117.9(3) . . ?
Fe2 O32 Na1 90.88(19) . . ?
O30 Na1 O32 158.1(2) 10_454 . ?
O30 Na1 O19 130.8(2) 10_454 19_565 ?
O32 Na1 O19 70.79(18) . 19_565 ?
O30 Na1 O2W 75.18(19) 10_454 . ?
O32 Na1 O2W 103.5(2) . . ?
O19 Na1 O2W 108.4(2) 19_565 . ?
O30 Na1 O15 112.63(19) 10_454 10_454 ?
O32 Na1 O15 68.99(17) . 10_454 ?
O19 Na1 O15 67.58(17) 19_565 10_454 ?
O2W Na1 O15 172.1(2) . 10_454 ?
O30 Na1 O16 63.91(17) 10_454 10_454 ?
O32 Na1 O16 123.83(19) . 10_454 ?
O19 Na1 O16 82.80(18) 19_565 10_454 ?
O2W Na1 O16 132.1(2) . 10_454 ?
O15 Na1 O16 55.12(15) 10_454 10_454 ?
O30 Na1 Fe2 151.16(18) 10_454 . ?
O32 Na1 Fe2 40.45(12) . . ?
O19 Na1 Fe2 42.07(13) 19_565 . ?
O2W Na1 Fe2 132.22(17) . . ?
O15 Na1 Fe2 40.30(11) 10_454 . ?
O16 Na1 Fe2 87.60(13) 10_454 . ?
O30 Na1 P5 136.00(19) 10_454 . ?
O32 Na1 P5 24.29(12) . . ?
O19 Na1 P5 92.90(15) 19_565 . ?
O2W Na1 P5 87.27(15) . . ?
O15 Na1 P5 86.26(13) 10_454 . ?
O16 Na1 P5 139.83(16) 10_454 . ?
Fe2 Na1 P5 64.43(6) . . ?
O30 Na1 P3 88.97(15) 10_454 10_454 ?
O32 Na1 P3 96.03(15) . 10_454 ?
O19 Na1 P3 72.27(14) 19_565 10_454 ?
O2W Na1 P3 159.57(18) . 10_454 ?
O15 Na1 P3 27.29(10) 10_454 10_454 ?
O16 Na1 P3 27.87(10) 10_454 10_454 ?
Fe2 Na1 P3 62.24(7) . 10_454 ?
P5 Na1 P3 113.17(10) . 10_454 ?
O30 Na1 Mo6 30.18(12) 10_454 10_454 ?
O32 Na1 Mo6 146.65(18) . 10_454 ?
O19 Na1 Mo6 115.29(16) 19_565 10_454 ?
O2W Na1 Mo6 104.96(15) . 10_454 ?
O15 Na1 Mo6 82.90(12) 10_454 10_454 ?
O16 Na1 Mo6 35.54(10) 10_454 10_454 ?
Fe2 Na1 Mo6 121.10(10) . 10_454 ?
P5 Na1 Mo6 142.62(12) . 10_454 ?
P3 Na1 Mo6 58.86(6) 10_454 10_454 ?
O15 Na2 O15 122.0(3) . 10_454 ?
O15 Na2 O24 97.01(16) . 10_454 ?
O15 Na2 O24 111.08(15) 10_454 10_454 ?
O15 Na2 O24 111.08(15) . . ?
O15 Na2 O24 97.01(16) 10_454 . ?
O24 Na2 O24 120.4(3) 10_454 . ?
O15 Na2 O18 57.74(14) . . ?
O15 Na2 O18 154.15(16) 10_454 . ?
O24 Na2 O18 94.03(18) 10_454 . ?
O24 Na2 O18 63.51(16) . . ?
O15 Na2 O18 154.15(16) . 10_454 ?
O15 Na2 O18 57.75(14) 10_454 10_454 ?
O24 Na2 O18 63.51(16) 10_454 10_454 ?
O24 Na2 O18 94.02(18) . 10_454 ?
O18 Na2 O18 135.6(3) . 10_454 ?
O15 Na2 P3 28.42(11) . . ?
O15 Na2 P3 146.1(2) 10_454 . ?
O24 Na2 P3 94.07(12) 10_454 . ?
O24 Na2 P3 88.87(12) . . ?
O18 Na2 P3 29.48(10) . . ?
O18 Na2 P3 155.41(17) 10_454 . ?
O15 Na2 P3 146.1(2) . 10_454 ?
O15 Na2 P3 28.43(11) 10_454 10_454 ?
O24 Na2 P3 88.86(12) 10_454 10_454 ?
O24 Na2 P3 94.06(12) . 10_454 ?
O18 Na2 P3 155.41(17) . 10_454 ?
O18 Na2 P3 29.48(10) 10_454 10_454 ?
P3 Na2 P3 174.11(18) . 10_454 ?
O15 Na2 Mo1 83.00(11) . . ?
O15 Na2 Mo1 122.83(11) 10_454 . ?
O24 Na2 Mo1 115.67(17) 10_454 . ?
O24 Na2 Mo1 30.18(11) . . ?
O18 Na2 Mo1 34.20(10) . . ?
O18 Na2 Mo1 119.94(16) 10_454 . ?
P3 Na2 Mo1 58.79(4) . . ?
P3 Na2 Mo1 124.24(7) 10_454 . ?
O15 Na2 Mo1 122.83(11) . 10_454 ?
O15 Na2 Mo1 83.00(11) 10_454 10_454 ?
O24 Na2 Mo1 30.18(11) 10_454 10_454 ?
O24 Na2 Mo1 115.66(17) . 10_454 ?
O18 Na2 Mo1 119.94(16) . 10_454 ?
O18 Na2 Mo1 34.20(10) 10_454 10_454 ?
P3 Na2 Mo1 124.24(7) . 10_454 ?
P3 Na2 Mo1 58.79(4) 10_454 10_454 ?
Mo1 Na2 Mo1 128.58(14) . 10_454 ?
Fe2 O2W Na1 114.0(2) 19_565 . ?
C1 N1 C5 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C3 122(3) . 7_544 ?
C2 C3 C3 117(3) . 7_544 ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N1 C5 H5A 120.0 . . ?
C6 N2 C10 120.0 . . ?
C7 C6 N2 120.0 . . ?
C7 C6 H6A 120.0 . . ?
N2 C6 H6A 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C11 32.3(12) . 10_444 ?
C6 C7 C11 137.3(15) . 10_444 ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C11 C7 H7A 96.3 10_444 . ?
C8 C7 H11A 67.2(18) . 10_444 ?
C6 C7 H11A 113(2) . 10_444 ?
C11 C7 H11A 40.5(12) 10_444 10_444 ?
H7A C7 H11A 90.1 . 10_444 ?
C11 C8 N3 113(4) 10_444 10_444 ?
C11 C8 C9 134(3) 10_444 . ?
N3 C8 C9 37.6(13) 10_444 . ?
C11 C8 C7 75(2) 10_444 . ?
N3 C8 C7 155.9(16) 10_444 . ?
C9 C8 C7 120.0 . . ?
C11 C8 C14 56(3) 10_444 7_544 ?
N3 C8 C14 59(2) 10_444 7_544 ?
C9 C8 C14 91.0(16) . 7_544 ?
C7 C8 C14 129.8(16) . 7_544 ?
C11 C8 C13 64.5(18) 10_444 . ?
N3 C8 C13 88.8(13) 10_444 . ?
C9 C8 C13 125.1(11) . . ?
C7 C8 C13 114.7(11) . . ?
C14 C8 C13 55.2(8) 7_544 . ?
C11 C8 C12 29(2) 10_444 10_444 ?
N3 C8 C12 105.4(18) 10_444 10_444 ?
C9 C8 C12 140.5(14) . 10_444 ?
C7 C8 C12 92.4(10) . 10_444 ?
C14 C8 C12 49.6(17) 7_544 10_444 ?
C13 C8 C12 35.3(9) . 10_444 ?
C11 C8 H11A 47.1(14) 10_444 10_444 ?
N3 C8 H11A 138(4) 10_444 10_444 ?
C9 C8 H11A 122.2(15) . 10_444 ?
C7 C8 H11A 33.2(18) . 10_444 ?
C14 C8 H11A 98(2) 7_544 10_444 ?
C13 C8 H11A 105.6(12) . 10_444 ?
C12 C8 H11A 72.6(11) 10_444 10_444 ?
N3 C9 C8 38.0(19) 10_444 . ?
N3 C9 C10 156.2(17) 10_444 . ?
C8 C9 C10 120.0 . . ?
N3 C9 C14 40.2(14) 10_444 10_444 ?
C8 C9 C14 75.9(10) . 10_444 ?
C10 C9 C14 163.5(9) . 10_444 ?
N3 C9 C14 20(2) 10_444 7_544 ?
C8 C9 C14 44.5(10) . 7_544 ?
C10 C9 C14 144.2(10) . 7_544 ?
C14 C9 C14 49.7(10) 10_444 7_544 ?
N3 C9 C11 35.3(15) 10_444 10_444 ?
C8 C9 C11 16.2(14) . 10_444 ?
C10 C9 C11 121.0(7) . 10_444 ?
C14 C9 C11 75.5(8) 10_444 10_444 ?
C14 C9 C11 33.5(11) 7_544 10_444 ?
N3 C9 H9A 82.7 10_444 . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C14 C9 H9A 44.3 10_444 . ?
C14 C9 H9A 84.3 7_544 . ?
C11 C9 H9A 116.5 10_444 . ?
C9 C10 N2 120.0 . . ?
C9 C10 H10A 120.0 . . ?
N2 C10 H10A 120.0 . . ?
C9 N3 C8 104(4) 10_444 10_444 ?
C9 N3 C14 145(7) 10_444 16_444 ?
C8 N3 C14 82(3) 10_444 16_444 ?
C9 N3 C14 116(4) 10_444 . ?
C8 N3 C14 133(4) 10_444 . ?
C14 N3 C14 78.9(17) 16_444 . ?
C9 N3 C11 123(4) 10_444 . ?
C8 N3 C11 31(4) 10_444 . ?
C14 N3 C11 52.2(19) 16_444 . ?
C14 N3 C11 120.9(10) . . ?
C9 N3 N3 110(5) 10_444 16_444 ?
C8 N3 N3 138(4) 10_444 16_444 ?
C14 N3 N3 56(2) 16_444 16_444 ?
C14 N3 N3 46(2) . 16_444 ?
C11 N3 N3 108(3) . 16_444 ?
C9 N3 C13 161(6) 10_444 10_444 ?
C8 N3 C13 61.6(17) 10_444 10_444 ?
C14 N3 C13 50.6(9) 16_444 10_444 ?
C14 N3 C13 73.2(12) . 10_444 ?
C11 N3 C13 51.4(11) . 10_444 ?
N3 N3 C13 88.5(13) 16_444 10_444 ?
C8 C11 C14 90(4) 10_444 16_444 ?
C8 C11 N3 36(4) 10_444 . ?
C14 C11 N3 55(2) 16_444 . ?
C8 C11 C12 135(4) 10_444 . ?
C14 C11 C12 74(2) 16_444 . ?
N3 C11 C12 119.9(10) . . ?
C8 C11 C7 73(3) 10_444 10_444 ?
C14 C11 C7 160(3) 16_444 10_444 ?
N3 C11 C7 106(2) . 10_444 ?
C12 C11 C7 126(3) . 10_444 ?
C8 C11 C13 86(4) 10_444 10_444 ?
C14 C11 C13 63.9(11) 16_444 10_444 ?
N3 C11 C13 79.0(13) . 10_444 ?
C12 C11 C13 48.9(15) . 10_444 ?
C7 C11 C13 124(4) 10_444 10_444 ?
C8 C11 C12 133(4) 10_444 10_444 ?
C14 C11 C12 73(2) 16_444 10_444 ?
N3 C11 C12 118.0(11) . 10_444 ?
C12 C11 C12 2.3(13) . 10_444 ?
C7 C11 C12 127(3) 10_444 10_444 ?
C13 C11 C12 46.7(11) 10_444 10_444 ?
C8 C11 C9 30(3) 10_444 10_444 ?
C14 C11 C9 72(3) 16_444 10_444 ?
N3 C11 C9 21.3(12) . 10_444 ?
C12 C11 C9 141.1(14) . 10_444 ?
C7 C11 C9 87.8(17) 10_444 10_444 ?
C13 C11 C9 98.7(18) 10_444 10_444 ?
C12 C11 C9 139.3(15) 10_444 10_444 ?
C8 C11 H11A 96.5 10_444 . ?
C14 C11 H11A 147.3 16_444 . ?
N3 C11 H11A 120.2 . . ?
C12 C11 H11A 119.9 . . ?
C7 C11 H11A 31.6 10_444 . ?
C13 C11 H11A 148.3 10_444 . ?
C12 C11 H11A 121.8 10_444 . ?
C9 C11 H11A 98.9 10_444 . ?
C12 C12 C13 105(4) 10_444 10_444 ?
C12 C12 C11 172(5) 10_444 . ?
C13 C12 C11 67.1(16) 10_444 . ?
C12 C12 C13 54(3) 10_444 . ?
C13 C12 C13 63.3(17) 10_444 . ?
C11 C12 C13 118.9(9) . . ?
C12 C12 C14 130(8) 10_444 16_444 ?
C13 C12 C14 59.7(14) 10_444 16_444 ?
C11 C12 C14 46.0(18) . 16_444 ?
C13 C12 C14 78.5(15) . 16_444 ?
C12 C12 C11 6(3) 10_444 10_444 ?
C13 C12 C11 100(2) 10_444 10_444 ?
C11 C12 C11 166.1(19) . 10_444 ?
C13 C12 C11 48.1(11) . 10_444 ?
C14 C12 C11 124(2) 16_444 10_444 ?
C12 C12 C14 38(6) 10_444 7_544 ?
C13 C12 C14 69.3(18) 10_444 7_544 ?
C11 C12 C14 134(3) . 7_544 ?
C13 C12 C14 46.2(13) . 7_544 ?
C14 C12 C14 117.5(14) 16_444 7_544 ?
C11 C12 C14 35.1(16) 10_444 7_544 ?
C12 C12 C8 156(5) 10_444 10_444 ?
C13 C12 C8 51.2(19) 10_444 10_444 ?
C11 C12 C8 16(2) . 10_444 ?
C13 C12 C8 106.6(16) . 10_444 ?
C14 C12 C8 44(2) 16_444 10_444 ?
C11 C12 C8 151(2) 10_444 10_444 ?
C14 C12 C8 119(3) 7_544 10_444 ?
C12 C12 H12A 66.4 10_444 . ?
C13 C12 H12A 145.9 10_444 . ?
C11 C12 H12A 120.7 . . ?
C13 C12 H12A 120.4 . . ?
C14 C12 H12A 151.6 16_444 . ?
C11 C12 H12A 72.5 10_444 . ?
C14 C12 H12A 89.5 7_544 . ?
C8 C12 H12A 131.8 10_444 . ?
C12 C12 H12A 81(3) 10_444 10_444 ?
C13 C12 H12A 172(6) 10_444 10_444 ?
C11 C12 H12A 107(4) . 10_444 ?
C13 C12 H12A 124(5) . 10_444 ?
C14 C12 H12A 121(7) 16_444 10_444 ?
C11 C12 H12A 86(2) 10_444 10_444 ?
C14 C12 H12A 115(4) 7_544 10_444 ?
C8 C12 H12A 123(3) 10_444 10_444 ?
H12A C12 H12A 31.9 . 10_444 ?
C12 C13 C13 66.5(16) 10_444 10_444 ?
C12 C13 C14 74(3) 10_444 7_544 ?
C13 C13 C14 85(2) 10_444 7_544 ?
C12 C13 C12 21.2(19) 10_444 . ?
C13 C13 C12 50.2(14) 10_444 . ?
C14 C13 C12 87(3) 7_544 . ?
C12 C13 C13 141.9(18) 10_444 7_544 ?
C13 C13 C13 78.5(7) 10_444 7_544 ?
C14 C13 C13 119.5(9) 7_544 7_544 ?
C12 C13 C13 120.9(9) . 7_544 ?
C12 C13 C11 64.0(10) 10_444 10_444 ?
C13 C13 C11 119(2) 10_444 10_444 ?
C14 C13 C11 48(2) 7_544 10_444 ?
C12 C13 C11 85.2(19) . 10_444 ?
C13 C13 C11 152.7(19) 7_544 10_444 ?
C12 C13 C8 93.5(13) 10_444 . ?
C13 C13 C8 140.4(17) 10_444 . ?
C14 C13 C8 56(2) 7_544 . ?
C12 C13 C8 114.7(12) . . ?
C13 C13 C8 124.0(13) 7_544 . ?
C11 C13 C8 29.5(13) 10_444 . ?
C12 C13 C13 112(3) 10_444 16_444 ?
C13 C13 C13 51.8(10) 10_444 16_444 ?
C14 C13 C13 74.8(13) 7_544 16_444 ?
C12 C13 C13 101(2) . 16_444 ?
C13 C13 C13 49.7(9) 7_544 16_444 ?
C11 C13 C13 122.7(16) 10_444 16_444 ?
C8 C13 C13 114.8(8) . 16_444 ?
C12 C13 N3 107.1(17) 10_444 10_444 ?
C13 C13 N3 121.8(19) 10_444 10_444 ?
C14 C13 N3 42(2) 7_544 10_444 ?
C12 C13 N3 125.7(19) . 10_444 ?
C13 C13 N3 103.9(15) 7_544 10_444 ?
C11 C13 N3 49.6(8) 10_444 10_444 ?
C8 C13 N3 29.6(9) . 10_444 ?
C13 C13 N3 85.2(9) 16_444 10_444 ?
C12 C13 C14 74.7(16) 10_444 16_444 ?
C13 C13 C14 48.0(11) 10_444 16_444 ?
C14 C13 C14 131.2(18) 7_544 16_444 ?
C12 C13 C14 54.2(14) . 16_444 ?
C13 C13 C14 70.7(12) 7_544 16_444 ?
C11 C13 C14 136.6(11) 10_444 16_444 ?
C8 C13 C14 161.0(13) . 16_444 ?
C13 C13 C14 83.7(11) 16_444 16_444 ?
N3 C13 C14 168.6(18) 10_444 16_444 ?
C12 C13 C14 128(3) 10_444 10_444 ?
C13 C13 C14 92.8(15) 10_444 10_444 ?
C14 C13 C14 57(2) 7_544 10_444 ?
C12 C13 C14 132(3) . 10_444 ?
C13 C13 C14 65.9(13) 7_544 10_444 ?
C11 C13 C14 91.1(12) 10_444 10_444 ?
C8 C13 C14 72.6(8) . 10_444 ?
C13 C13 C14 44.1(6) 16_444 10_444 ?
N3 C13 C14 43.6(6) 10_444 10_444 ?
C14 C13 C14 126.3(12) 16_444 10_444 ?
C11 C14 N3 72(3) 16_444 16_444 ?
C11 C14 N3 149(4) 16_444 . ?
N3 C14 N3 78(3) 16_444 . ?
C11 C14 C13 67.7(19) 16_444 7_544 ?
N3 C14 C13 87(2) 16_444 7_544 ?
N3 C14 C13 119.6(10) . 7_544 ?
C11 C14 C8 34(2) 16_444 7_544 ?
N3 C14 C8 39(3) 16_444 7_544 ?
N3 C14 C8 117(4) . 7_544 ?
C13 C14 C8 69.1(17) 7_544 7_544 ?
C11 C14 C12 60.3(17) 16_444 16_444 ?
N3 C14 C12 123(3) 16_444 16_444 ?
N3 C14 C12 148(3) . 16_444 ?
C13 C14 C12 46.7(18) 7_544 16_444 ?
C8 C14 C12 87(2) 7_544 16_444 ?
C11 C14 C14 118(4) 16_444 16_444 ?
N3 C14 C14 55.5(19) 16_444 16_444 ?
N3 C14 C14 45.7(14) . 16_444 ?
C13 C14 C14 78.0(19) 7_544 16_444 ?
C8 C14 C14 86(4) 7_544 16_444 ?
C12 C14 C14 122.6(17) 16_444 16_444 ?
C11 C14 C13 103(2) 16_444 16_444 ?
N3 C14 C13 127.4(17) 16_444 16_444 ?
N3 C14 C13 101(2) . 16_444 ?
C13 C14 C13 46.7(16) 7_544 16_444 ?
C8 C14 C13 115.5(17) 7_544 16_444 ?
C12 C14 C13 47.3(10) 16_444 16_444 ?
C14 C14 C13 86.4(7) 16_444 16_444 ?
C11 C14 C12 72(2) 16_444 7_544 ?
N3 C14 C12 130(3) 16_444 7_544 ?
N3 C14 C12 136(3) . 7_544 ?
C13 C14 C12 46.6(13) 7_544 7_544 ?
C8 C14 C12 97(2) 7_544 7_544 ?
C12 C14 C12 12.0(17) 16_444 7_544 ?
C14 C14 C12 116.8(8) 16_444 7_544 ?
C13 C14 C12 36.0(10) 16_444 7_544 ?
C11 C14 C13 128(2) 16_444 10_444 ?
N3 C14 C13 97.4(18) 16_444 10_444 ?
N3 C14 C13 63.2(11) . 10_444 ?
C13 C14 C13 61.1(12) 7_544 10_444 ?
C8 C14 C13 114(2) 7_544 10_444 ?
C12 C14 C13 88.5(14) 16_444 10_444 ?
C14 C14 C13 44.9(6) 16_444 10_444 ?
C13 C14 C13 43.4(7) 16_444 10_444 ?
C12 C14 C13 78.5(13) 7_544 10_444 ?
C11 C14 C9 138(3) 16_444 10_444 ?
N3 C14 C9 81(3) 16_444 10_444 ?
N3 C14 C9 24.1(17) . 10_444 ?
C13 C14 C9 144(2) 7_544 10_444 ?
C8 C14 C9 116(4) 7_544 10_444 ?
C12 C14 C9 157(4) 16_444 10_444 ?
C14 C14 C9 67(2) 16_444 10_444 ?
C13 C14 C9 119(3) 16_444 10_444 ?
C12 C14 C9 147(4) 7_544 10_444 ?
C13 C14 C9 86.3(18) 10_444 10_444 ?
C11 C14 C9 74(3) 16_444 7_544 ?
N3 C14 C9 15(2) 16_444 7_544 ?
N3 C14 C9 75(3) . 7_544 ?
C13 C14 C9 101(3) 7_544 7_544 ?
C8 C14 C9 44(2) 7_544 7_544 ?
C12 C14 C9 131(3) 16_444 7_544 ?
C14 C14 C9 63(2) 16_444 7_544 ?
C13 C14 C9 141.8(19) 16_444 7_544 ?
C12 C14 C9 141(3) 7_544 7_544 ?
C13 C14 C9 107.8(19) 10_444 7_544 ?
C9 C14 C9 72(4) 10_444 7_544 ?
C11 C14 H14A 61.2 16_444 . ?
N3 C14 H14A 103.8 16_444 . ?
N3 C14 H14A 120.0 . . ?
C13 C14 H14A 120.3 7_544 . ?
C8 C14 H14A 83.8 7_544 . ?
C12 C14 H14A 81.1 16_444 . ?
C14 C14 H14A 153.7 16_444 . ?
C13 C14 H14A 119.8 16_444 . ?
C12 C14 H14A 88.6 7_544 . ?
C13 C14 H14A 158.7 10_444 . ?
C9 C14 H14A 96.0 10_444 . ?
C9 C14 H14A 93.0 7_544 . ?

_refine_diff_density_max         2.172
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.195



####################################################################### 
# 
# 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_DDB1
_database_code_depnum_ccdc_archive 'CCDC 2168705'
loop_
_audit_author_name
_audit_author_address
'Hui-Li Guo'
;He Nan University
China
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_audit_creation_date             2022-09-16
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         
'Fe6 Mo24 Na4 O132 P17, 2(C12 H14 N2), 3[C12H14N2], 4[H2O]'
_chemical_formula_sum            'C60 H78 Fe6 Mo24 N10 Na4 O136 P17'
_chemical_formula_weight         6371.209
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38750 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.03665 0.02467 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.67600 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/4,x+3/4,z+1/4
3 y+1/4,-x+1/4,z+3/4
4 x,-y,-z+1/2
5 -x+1/2,y,-z
6 -x,-y+1/2,z
7 y+1/4,x+3/4,-z+3/4
8 -y+1/4,-x+1/4,-z+1/4
9 -x,-y,-z
10 y-1/4,-x-3/4,-z-1/4
11 -y-1/4,x-1/4,-z-3/4
12 -x,y,z-1/2
13 x-1/2,-y,z
14 x,y-1/2,-z
15 -y-1/4,-x-3/4,z-3/4
16 y-1/4,x-1/4,z-1/4
17 x+1/2,y+1/2,z+1/2
18 -y+3/4,x+5/4,z+3/4
19 y+3/4,-x+3/4,z+5/4
20 x+1/2,-y+1/2,-z+1
21 -x+1,y+1/2,-z+1/2
22 -x+1/2,-y+1,z+1/2
23 y+3/4,x+5/4,-z+5/4
24 -y+3/4,-x+3/4,-z+3/4
25 -x+1/2,-y+1/2,-z+1/2
26 y+1/4,-x-1/4,-z+1/4
27 -y+1/4,x+1/4,-z-1/4
28 -x+1/2,y+1/2,z
29 x,-y+1/2,z+1/2
30 x+1/2,y,-z+1/2
31 -y+1/4,-x-1/4,z-1/4
32 y+1/4,x+1/4,z+1/4

_symmetry_Int_Tables_number      142
_cell_length_a                   26.6013(7)
_cell_length_b                   26.6013(7)
_cell_length_c                   43.3793(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30696.4(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5946
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.42
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3697
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_description       block
_exptl_crystal_F_000             24197.875
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1962
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            83402
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9990
_diffrn_reflns_theta_full        24.9992
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              51
_reflns_limit_l_min              0
_reflns_number_gt                4625
_reflns_number_total             6768
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         2.4448
_refine_diff_density_min         -1.8984
_refine_diff_density_rms         0.3576
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.1868
_refine_ls_goodness_of_fit_ref   1.0486
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     699
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      0.9948
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+410.4244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1268
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 N1, C1, C6, C2, C4, C3, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, P1, O15, O17, O18, O19, Mo2, Mo3, Mo1, Mo6, Mo4, Mo5, Fe1, O2, O10, O11,
 O16, O28, O3, O9, O14, O26, O1, O12, O20, O6, O13, O23, O4, O8, O25, O5, O24,
 O21, O29, O30, O31, O32, Na1, Fe2, P2, P4, P5, Na2, P3, O27, O22, O33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Na2(0.5)
5.a Me refined with riding coordinates:
 C6(H6a,H6b,H6c)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
P1 P 0.63162(9) 0.27041(9) 0.19876(6) 0.0212(6) Uani 1.000000 1 . U .
P2 P 0.54148(9) 0.14813(9) 0.23230(6) 0.0220(6) Uani 1.000000 1 . U .
P5 P 0.5 0.25 0.125 0.0330(13) Uani 1.000000 4 S TU P
P4 P 0.59972(11) 0.42073(10) 0.22174(8) 0.0342(7) Uani 1.000000 1 . U .
P3 P 0.50467(11) 0.45125(10) 0.14081(6) 0.0288(6) Uani 1.000000 1 . U .
Fe1 Fe 0.54007(5) 0.34250(5) 0.17096(4) 0.0287(4) Uani 1.000000 1 . U .
Fe2 Fe 0.75 0.25 0.25 0.0223(4) Uani 1.000000 2 S TU P
Mo1 Mo 0.63112(3) 0.32635(3) 0.26850(2) 0.0250(2) Uani 1.000000 1 . U .
Mo2 Mo 0.61141(3) 0.23133(3) 0.27168(2) 0.0234(2) Uani 1.000000 1 . U .
Mo3 Mo 0.66395(3) 0.14792(3) 0.21876(2) 0.0224(2) Uani 1.000000 1 . U .
Mo4 Mo 0.71940(3) 0.18221(3) 0.17452(2) 0.0230(2) Uani 1.000000 1 . U .
Mo5 Mo 0.74511(3) 0.31030(3) 0.16985(2) 0.0244(2) Uani 1.000000 1 . U .
Mo6 Mo 0.71127(3) 0.37140(3) 0.21108(2) 0.0262(2) Uani 1.000000 1 . U .
O1 O 0.6281(3) 0.3435(3) 0.30571(16) 0.0349(17) Uani 1.000000 1 . U .
O2 O 0.6007(2) 0.2224(3) 0.30925(16) 0.0310(16) Uani 1.000000 1 . U .
O3 O 0.6890(2) 0.0909(2) 0.22311(16) 0.0268(16) Uani 1.000000 1 . U .
O4 O 0.7571(2) 0.1326(2) 0.16864(16) 0.0280(16) Uani 1.000000 1 . U .
O5 O 0.7985(2) 0.3392(3) 0.16012(16) 0.0318(17) Uani 1.000000 1 . U .
O6 O 0.7579(3) 0.4129(2) 0.21203(17) 0.0354(18) Uani 1.000000 1 . U .
O7 O 0.6938(2) 0.3624(2) 0.16832(15) 0.0274(15) Uani 1.000000 1 . U .
O8 O 0.7752(2) 0.2374(2) 0.17205(15) 0.0257(15) Uani 1.000000 1 . U .
O9 O 0.6523(2) 0.1555(2) 0.17472(15) 0.0227(14) Uani 1.000000 1 . U .
O10 O 0.6538(2) 0.1652(2) 0.26533(15) 0.0241(14) Uani 1.000000 1 . U .
O11 O 0.5706(2) 0.2882(2) 0.25990(15) 0.0272(15) Uani 1.000000 1 . U .
O12 O 0.6968(2) 0.3668(2) 0.25870(15) 0.0235(14) Uani 1.000000 1 . U .
O13 O 0.7486(2) 0.3075(2) 0.21513(15) 0.0247(14) Uani 1.000000 1 . U .
O14 O 0.7234(2) 0.1918(2) 0.21988(14) 0.0217(13) Uani 1.000000 1 . U .
O15 O 0.6254(2) 0.2247(2) 0.22051(14) 0.0205(13) Uani 1.000000 1 . U .
O16 O 0.6758(2) 0.2672(2) 0.27049(15) 0.0247(14) Uani 1.000000 1 . U .
O17 O 0.6461(2) 0.3173(2) 0.21816(14) 0.0214(13) Uani 1.000000 1 . U .
O18 O 0.6768(2) 0.2584(2) 0.17778(14) 0.0207(13) Uani 1.000000 1 . U .
O19 O 0.5830(2) 0.2799(2) 0.18137(15) 0.0251(15) Uani 1.000000 1 . U .
O20 O 0.5920(3) 0.3896(2) 0.25127(17) 0.0335(16) Uani 1.000000 1 . U .
O21 O 0.5702(3) 0.3983(3) 0.1949(2) 0.057(2) Uani 1.000000 1 . U .
O22 O 0.5787(3) 0.4739(3) 0.2268(2) 0.066(3) Uani 1.000000 1 . U .
O23 O 0.6557(3) 0.4233(2) 0.21347(16) 0.0304(16) Uani 1.000000 1 . U .
O24 O 0.7261(2) 0.2900(3) 0.12494(15) 0.0293(16) Uani 1.000000 1 . U .
O25 O 0.7062(2) 0.1970(2) 0.12859(15) 0.0285(15) Uani 1.000000 1 . U .
O26 O 0.5906(2) 0.1241(2) 0.22192(16) 0.0271(15) Uani 1.000000 1 . U .
O27 O 0.5119(2) 0.1046(2) 0.24895(16) 0.0284(16) Uani 1.000000 1 . U .
O28 O 0.5510(2) 0.1885(2) 0.25678(16) 0.0291(15) Uani 1.000000 1 . U .
O29 O 0.4877(3) 0.3295(2) 0.20617(15) 0.0286(16) Uani 1.000000 1 . U .
O30 O 0.4973(3) 0.2968(3) 0.14425(18) 0.045(2) Uani 1.000000 1 . U .
O31 O 0.5971(3) 0.3554(4) 0.1361(2) 0.070(2) Uani 1.000000 1 . U .
O32 O 0.4947(3) 0.3975(3) 0.14913(18) 0.0412(19) Uani 1.000000 1 . U .
O33 O 0.5129(3) 0.4825(3) 0.17103(16) 0.042(2) Uani 1.000000 1 . U .
Na1 Na 0.5 0.25 0.22594(15) 0.0412(15) Uani 1.000000 2 S TU P
Na2 Na 0.5869(4) 0.3200(3) 0.0930(2) 0.045(2) Uani 0.500000 1 . U .
N1 N 0.4738(4) 0.3836(4) 0.3347(2) 0.047(3) Uani 1.000000 1 . U .
C1 C 0.4895(5) 0.3972(5) 0.3630(3) 0.052(3) Uani 1.000000 1 . U .
H1 H 0.4760(5) 0.4267(5) 0.3722(3) 0.062(4) Uiso 1.000000 1 R . .
C2 C 0.5240(5) 0.3699(5) 0.3785(3) 0.052(3) Uani 1.000000 1 . U .
H2 H 0.5346(5) 0.3807(5) 0.3984(3) 0.062(4) Uiso 1.000000 1 R . .
C3 C 0.5442(4) 0.3262(4) 0.3661(2) 0.041(3) Uani 1.000000 1 . U .
C4 C 0.5294(4) 0.3147(5) 0.3367(2) 0.040(3) Uani 1.000000 1 . U .
H4 H 0.5443(4) 0.2867(5) 0.3266(2) 0.048(3) Uiso 1.000000 1 R . .
C5 C 0.4940(5) 0.3418(5) 0.3215(3) 0.047(3) Uani 1.000000 1 . U .
H5 H 0.4833(5) 0.3316(5) 0.3016(3) 0.057(4) Uiso 1.000000 1 R . .
C6 C 0.4326(5) 0.4111(5) 0.3192(3) 0.070(4) Uani 1.000000 1 . U .
H6a H 0.4262(5) 0.3962(5) 0.2990(3) 0.105(7) Uiso 1.000000 1 R . .
H6b H 0.4021(5) 0.4091(5) 0.3318(3) 0.105(7) Uiso 1.000000 1 R . .
H6c H 0.4422(5) 0.4465(5) 0.3167(3) 0.105(7) Uiso 1.000000 1 R . .


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
P1 O15 1.548(6) . ?
P1 O17 1.553(6) . ?
P1 O18 1.542(6) . ?
P1 O19 1.518(7) . ?
P2 O26 1.523(7) . ?
P2 O27 1.575(6) . ?
P2 O28 1.531(7) . ?
P2 O29 1.498(7) 6_655 ?
P5 O30 1.500(7) 26_565 ?
P5 O30 1.500(7) 6_655 ?
P5 O30 1.500(7) 11_656 ?
P5 O30 1.500(7) . ?
P4 O20 1.538(8) . ?
P4 O21 1.527(8) . ?
P4 O22 1.535(8) . ?
P4 O23 1.533(7) . ?
P3 O24 1.521(7) 11_656 ?
P3 O25 1.543(7) 11_656 ?
P3 O32 1.499(7) . ?
P3 O33 1.567(8) . ?
Fe1 O19 2.070(6) . ?
Fe1 O21 1.980(8) . ?
Fe1 O29 2.096(7) . ?
Fe1 O30 2.029(8) . ?
Fe1 O31 2.170(9) . ?
Fe1 O32 2.120(7) . ?
Fe1 Na2 2.994(8) 11_656 ?
Fe2 O13 2.152(6) 25_655 ?
Fe2 O13 2.152(6) . ?
Fe2 O14 2.146(6) . ?
Fe2 O14 2.146(6) 25_655 ?
Fe2 O16 2.213(6) . ?
Fe2 O16 2.213(6) 25_655 ?
Mo1 O1 1.680(7) . ?
Mo1 O11 1.940(6) . ?
Mo1 O12 2.095(6) . ?
Mo1 O16 1.973(6) . ?
Mo1 O17 2.233(6) . ?
Mo1 O20 2.115(7) . ?
Mo2 O2 1.671(7) . ?
Mo2 O10 2.108(6) . ?
Mo2 O11 1.931(6) . ?
Mo2 O15 2.258(6) . ?
Mo2 O16 1.960(6) . ?
Mo2 O28 2.073(7) . ?
Mo3 O3 1.668(6) . ?
Mo3 O9 1.946(6) . ?
Mo3 O10 2.089(7) . ?
Mo3 O14 1.965(6) . ?
Mo3 O15 2.286(6) . ?
Mo3 O26 2.055(6) . ?
Mo4 O4 1.678(6) . ?
Mo4 O8 2.091(6) . ?
Mo4 O9 1.921(6) . ?
Mo4 O14 1.987(6) . ?
Mo4 O18 2.325(6) . ?
Mo4 O25 2.061(7) . ?
Mo5 O5 1.669(6) . ?
Mo5 O7 1.946(7) . ?
Mo5 O8 2.099(6) . ?
Mo5 O13 1.968(6) . ?
Mo5 O18 2.308(6) . ?
Mo5 O24 2.084(7) . ?
Mo6 O6 1.662(6) . ?
Mo6 O7 1.927(7) . ?
Mo6 O12 2.105(6) . ?
Mo6 O13 1.975(6) . ?
Mo6 O17 2.274(6) . ?
Mo6 O23 2.026(7) . ?
O9 Na2 2.328(10) 26_565 ?
O11 Na1 2.594(8) 6_655 ?
O28 Na1 2.512(8) 6_655 ?
O29 Na1 2.305(7) . ?
O29 Na2 2.636(11) 11_656 ?
O30 Na2 2.157(11) 11_656 ?
O31 Na2 2.111(14) . ?
O32 Na2 2.382(12) 11_656 ?
N1 C1 1.347(14) . ?
N1 C5 1.359(14) . ?
N1 C6 1.480(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.351(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(16) . ?
C3 C3 1.43(2) 7_545 ?
C3 C4 1.367(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(16) . ?
C5 H5 0.9500 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?

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
O17 P1 O15 109.1(4) . . ?
O18 P1 O15 106.2(3) . . ?
O18 P1 O17 107.0(3) . . ?
O19 P1 O15 110.0(4) . . ?
O19 P1 O17 110.4(4) . . ?
O19 P1 O18 113.9(4) . . ?
O27 P2 O26 104.9(4) . . ?
O28 P2 O26 110.9(4) . . ?
O28 P2 O27 106.2(4) . . ?
O29 P2 O26 112.8(4) 6_655 . ?
O29 P2 O27 112.4(4) 6_655 . ?
O29 P2 O28 109.4(4) 6_655 . ?
O30 P5 O30 108.1(3) 26_565 . ?
O30 P5 O30 112.3(6) 6_655 . ?
O30 P5 O30 108.1(3) 6_655 11_656 ?
O30 P5 O30 108.1(3) 26_565 6_655 ?
O30 P5 O30 108.1(3) . 11_656 ?
O30 P5 O30 112.3(6) 26_565 11_656 ?
O21 P4 O20 110.9(4) . . ?
O22 P4 O20 109.1(5) . . ?
O22 P4 O21 106.3(5) . . ?
O23 P4 O20 110.4(4) . . ?
O23 P4 O21 109.8(5) . . ?
O23 P4 O22 110.2(4) . . ?
O25 P3 O24 111.6(4) 11_656 11_656 ?
O32 P3 O24 112.6(4) . 11_656 ?
O32 P3 O25 111.2(4) . 11_656 ?
O33 P3 O24 104.7(4) . 11_656 ?
O33 P3 O25 107.2(4) . 11_656 ?
O33 P3 O32 109.2(4) . . ?
O21 Fe1 O19 105.4(3) . . ?
O29 Fe1 O19 94.3(3) . . ?
O29 Fe1 O21 90.6(3) . . ?
O30 Fe1 O19 87.2(3) . . ?
O30 Fe1 O21 167.3(3) . . ?
O30 Fe1 O29 86.8(3) . . ?
O31 Fe1 O19 83.9(3) . . ?
O31 Fe1 O21 87.9(4) . . ?
O31 Fe1 O29 177.3(3) . . ?
O31 Fe1 O30 95.1(4) . . ?
O32 Fe1 O19 165.3(3) . . ?
O32 Fe1 O21 87.0(3) . . ?
O32 Fe1 O29 93.5(3) . . ?
O32 Fe1 O30 80.7(3) . . ?
O32 Fe1 O31 88.8(3) . . ?
Na2 Fe1 O19 123.0(3) 11_656 . ?
Na2 Fe1 O21 122.6(3) 11_656 . ?
Na2 Fe1 O29 59.3(3) 11_656 . ?
Na2 Fe1 O30 46.1(3) 11_656 . ?
Na2 Fe1 O31 123.4(3) 11_656 . ?
Na2 Fe1 O32 52.2(3) 11_656 . ?
O13 Fe2 O13 180.0 25_655 . ?
O14 Fe2 O13 85.5(2) 25_655 . ?
O14 Fe2 O13 94.5(2) . . ?
O14 Fe2 O13 94.5(2) 25_655 25_655 ?
O14 Fe2 O13 85.5(2) . 25_655 ?
O14 Fe2 O14 180.0 . 25_655 ?
O16 Fe2 O13 83.1(2) 25_655 . ?
O16 Fe2 O13 96.9(2) 25_655 25_655 ?
O16 Fe2 O13 96.9(2) . . ?
O16 Fe2 O13 83.1(2) . 25_655 ?
O16 Fe2 O14 95.7(2) . . ?
O16 Fe2 O14 95.7(2) 25_655 25_655 ?
O16 Fe2 O14 84.3(2) . 25_655 ?
O16 Fe2 O14 84.3(2) 25_655 . ?
O16 Fe2 O16 180.0 25_655 . ?
O11 Mo1 O1 106.7(3) . . ?
O12 Mo1 O1 95.5(3) . . ?
O12 Mo1 O11 157.2(3) . . ?
O16 Mo1 O1 101.7(3) . . ?
O16 Mo1 O11 95.2(3) . . ?
O16 Mo1 O12 85.2(2) . . ?
O17 Mo1 O1 167.9(3) . . ?
O17 Mo1 O11 84.5(2) . . ?
O17 Mo1 O12 73.0(2) . . ?
O17 Mo1 O16 81.3(2) . . ?
O20 Mo1 O1 95.8(3) . . ?
O20 Mo1 O11 86.6(3) . . ?
O20 Mo1 O12 86.0(3) . . ?
O20 Mo1 O16 161.1(3) . . ?
O20 Mo1 O17 80.1(2) . . ?
O10 Mo2 O2 95.8(3) . . ?
O11 Mo2 O2 105.9(3) . . ?
O11 Mo2 O10 157.0(3) . . ?
O15 Mo2 O2 167.4(3) . . ?
O15 Mo2 O10 73.6(2) . . ?
O15 Mo2 O11 83.9(2) . . ?
O16 Mo2 O2 104.1(3) . . ?
O16 Mo2 O10 86.3(2) . . ?
O16 Mo2 O11 95.9(3) . . ?
O16 Mo2 O15 82.4(2) . . ?
O28 Mo2 O2 95.4(3) . . ?
O28 Mo2 O10 85.1(2) . . ?
O28 Mo2 O11 85.0(3) . . ?
O28 Mo2 O15 77.2(2) . . ?
O28 Mo2 O16 159.4(3) . . ?
O9 Mo3 O3 105.6(3) . . ?
O10 Mo3 O3 98.2(3) . . ?
O10 Mo3 O9 154.9(2) . . ?
O14 Mo3 O3 102.5(3) . . ?
O14 Mo3 O9 95.2(3) . . ?
O14 Mo3 O10 87.1(2) . . ?
O15 Mo3 O3 171.1(3) . . ?
O15 Mo3 O9 82.4(2) . . ?
O15 Mo3 O10 73.4(2) . . ?
O15 Mo3 O14 80.2(2) . . ?
O26 Mo3 O3 95.3(3) . . ?
O26 Mo3 O9 86.9(3) . . ?
O26 Mo3 O10 83.2(3) . . ?
O26 Mo3 O14 160.8(2) . . ?
O26 Mo3 O15 81.2(2) . . ?
O8 Mo4 O4 96.9(3) . . ?
O9 Mo4 O4 105.4(3) . . ?
O9 Mo4 O8 156.8(2) . . ?
O14 Mo4 O4 102.7(3) . . ?
O14 Mo4 O8 85.6(2) . . ?
O14 Mo4 O9 95.3(3) . . ?
O18 Mo4 O4 170.5(3) . . ?
O18 Mo4 O8 74.7(2) . . ?
O18 Mo4 O9 82.5(2) . . ?
O18 Mo4 O14 81.6(2) . . ?
O25 Mo4 O4 96.0(3) . . ?
O25 Mo4 O8 86.4(3) . . ?
O25 Mo4 O9 85.2(3) . . ?
O25 Mo4 O14 160.4(3) . . ?
O25 Mo4 O18 79.0(2) . . ?
O7 Mo5 O5 105.1(3) . . ?
O8 Mo5 O5 96.4(3) . . ?
O8 Mo5 O7 157.9(3) . . ?
O13 Mo5 O5 103.3(3) . . ?
O13 Mo5 O7 95.4(3) . . ?
O13 Mo5 O8 84.4(3) . . ?
O18 Mo5 O5 169.4(3) . . ?
O18 Mo5 O7 83.1(2) . . ?
O18 Mo5 O8 75.0(2) . . ?
O18 Mo5 O13 82.3(2) . . ?
O24 Mo5 O5 95.1(3) . . ?
O24 Mo5 O7 89.0(3) . . ?
O24 Mo5 O8 84.0(3) . . ?
O24 Mo5 O13 159.2(2) . . ?
O24 Mo5 O18 78.0(2) . . ?
O7 Mo6 O6 106.7(3) . . ?
O12 Mo6 O6 98.7(3) . . ?
O12 Mo6 O7 153.3(2) . . ?
O13 Mo6 O6 101.2(3) . . ?
O13 Mo6 O7 95.7(3) . . ?
O13 Mo6 O12 87.4(3) . . ?
O17 Mo6 O6 170.6(3) . . ?
O17 Mo6 O7 82.4(2) . . ?
O17 Mo6 O12 72.0(2) . . ?
O17 Mo6 O13 80.0(2) . . ?
O23 Mo6 O6 95.2(3) . . ?
O23 Mo6 O7 87.6(3) . . ?
O23 Mo6 O12 81.7(3) . . ?
O23 Mo6 O13 161.5(3) . . ?
O23 Mo6 O17 82.4(2) . . ?
Mo6 O7 Mo5 83.5(3) . . ?
Mo5 O8 Mo4 112.4(3) . . ?
Mo4 O9 Mo3 84.0(2) . . ?
Na2 O9 Mo3 118.9(4) 26_565 . ?
Na2 O9 Mo4 147.2(4) 26_565 . ?
Mo3 O10 Mo2 112.3(3) . . ?
Mo2 O11 Mo1 83.8(3) . . ?
Na1 O11 Mo1 156.2(4) 6_655 . ?
Na1 O11 Mo2 104.5(3) 6_655 . ?
Mo6 O12 Mo1 112.4(3) . . ?
Mo5 O13 Fe2 136.8(3) . . ?
Mo6 O13 Fe2 133.1(3) . . ?
Mo6 O13 Mo5 81.7(2) . . ?
Mo3 O14 Fe2 135.2(3) . 25_655 ?
Mo4 O14 Fe2 135.5(3) . 25_655 ?
Mo4 O14 Mo3 81.8(2) . . ?
Mo2 O15 P1 123.7(3) . . ?
Mo3 O15 P1 129.3(4) . . ?
Mo3 O15 Mo2 100.2(2) . . ?
Mo1 O16 Fe2 133.2(3) . . ?
Mo2 O16 Fe2 133.6(3) . . ?
Mo2 O16 Mo1 82.2(2) . . ?
Mo1 O17 P1 124.9(3) . . ?
Mo6 O17 P1 128.6(4) . . ?
Mo6 O17 Mo1 101.5(2) . . ?
Mo4 O18 P1 126.7(3) . . ?
Mo5 O18 P1 125.3(3) . . ?
Mo5 O18 Mo4 97.4(2) . . ?
Fe1 O19 P1 135.4(4) . . ?
Mo1 O20 P4 131.0(4) . . ?
Fe1 O21 P4 154.4(5) . . ?
Mo6 O23 P4 133.6(4) . . ?
Mo5 O24 P3 136.7(4) . 26_565 ?
Mo4 O25 P3 134.5(4) . 26_565 ?
Mo3 O26 P2 134.9(4) . . ?
Mo2 O28 P2 136.9(4) . . ?
Na1 O28 P2 89.9(3) 6_655 . ?
Na1 O28 Mo2 103.1(3) 6_655 . ?
Fe1 O29 P2 146.1(4) . 6_655 ?
Na1 O29 P2 99.0(4) . 6_655 ?
Na1 O29 Fe1 109.2(3) . . ?
Na2 O29 P2 106.3(4) 11_656 6_655 ?
Na2 O29 Fe1 77.6(3) 11_656 . ?
Na2 O29 Na1 116.9(3) 11_656 . ?
Fe1 O30 P5 142.0(4) . 26_565 ?
Na2 O30 P5 126.4(5) 11_656 26_565 ?
Na2 O30 Fe1 91.3(4) 11_656 . ?
Na2 O31 Fe1 117.2(5) . . ?
Fe1 O32 P3 131.6(5) . . ?
Na2 O32 P3 143.9(5) 11_656 . ?
Na2 O32 Fe1 83.2(3) 11_656 . ?
O11 Na1 O11 110.8(4) 6_655 . ?
O28 Na1 O11 80.4(2) . 6_655 ?
O28 Na1 O11 64.0(2) 6_655 6_655 ?
O28 Na1 O11 64.0(2) . . ?
O28 Na1 O11 80.4(2) 6_655 . ?
O28 Na1 O28 115.6(4) 6_655 . ?
O29 Na1 O11 117.9(2) 6_655 . ?
O29 Na1 O11 87.4(2) 6_655 6_655 ?
O29 Na1 O11 87.4(2) . . ?
O29 Na1 O11 117.9(2) . 6_655 ?
O29 Na1 O28 61.6(2) . 6_655 ?
O29 Na1 O28 150.7(2) 6_655 6_655 ?
O29 Na1 O28 150.7(2) . . ?
O29 Na1 O28 61.6(2) 6_655 . ?
O29 Na1 O29 136.3(4) 6_655 . ?
O9 Na2 Fe1 148.0(4) 11_656 26_565 ?
O29 Na2 Fe1 43.1(2) 26_565 26_565 ?
O29 Na2 O9 106.7(4) 26_565 11_656 ?
O30 Na2 Fe1 42.7(3) 26_565 26_565 ?
O30 Na2 O9 155.2(6) 26_565 11_656 ?
O30 Na2 O29 71.7(4) 26_565 26_565 ?
O31 Na2 Fe1 127.5(4) . 26_565 ?
O31 Na2 O9 82.1(4) . 11_656 ?
O31 Na2 O29 170.5(5) . 26_565 ?
O31 Na2 O30 101.9(5) . 26_565 ?
O32 Na2 Fe1 44.7(2) 26_565 26_565 ?
O32 Na2 O9 131.9(5) 26_565 11_656 ?
O32 Na2 O29 75.3(3) 26_565 26_565 ?
O32 Na2 O30 72.5(4) 26_565 26_565 ?
O32 Na2 O31 96.2(5) 26_565 . ?
C5 N1 C1 118.7(11) . . ?
C6 N1 C1 120.6(10) . . ?
C6 N1 C5 120.5(10) . . ?
H1 C1 N1 119.4(7) . . ?
C2 C1 N1 121.3(12) . . ?
C2 C1 H1 119.4(7) . . ?
H2 C2 C1 119.4(7) . . ?
C3 C2 C1 121.3(12) . . ?
C3 C2 H2 119.4(7) . . ?
C3 C3 C2 121.1(12) 7_545 . ?
C4 C3 C2 116.0(11) . . ?
H4 C4 C3 118.9(7) . . ?
C5 C4 C3 122.2(11) . . ?
C5 C4 H4 118.9(7) . . ?
C4 C5 N1 120.4(11) . . ?
H5 C5 N1 119.8(7) . . ?
H5 C5 C4 119.8(7) . . ?
H6a C6 N1 109.5 . . ?
H6b C6 N1 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 N1 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 2700 electrons were 
found in a volume of 7524Å³ in 1 void per unit cell. 
This is consistent with the presence of 3[C12H14N2], 4[H2O] per Formula Unit 
which account for 2720 electrons per unit cell.
;
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 0.250 0.000 -0.619 1880.9 675.1 '6 C12H14N2,8 H2O'
2 -0.250 0.000 -0.154 1880.9 667.8 '6 C12H14N2,8 H2O'
3 -0.250 0.500 -0.079 1880.9 675.1 '6 C12H14N2,8 H2O'
4 0.250 0.500 -0.383 1880.9 667.8 '6 C12H14N2,8 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
P1 Fe1 0.004000 0.001209 -0.002178 -0.001555
P1 Mo1 0.004000 -0.000029 -0.000282 -0.002953
P1 Mo2 0.004000 -0.000280 -0.002083 0.001160
P1 Mo3 0.004000 0.000211 0.001092 -0.000085
P1 Mo4 0.004000 0.000314 -0.003511 -0.001172
P1 Mo5 0.004000 -0.003589 -0.000753 0.001089
P1 Mo6 0.004000 -0.001429 -0.000035 -0.003072
P1 O15 0.004000 -0.003389 -0.001103 0.003785
P1 O17 0.004000 -0.000109 0.000613 -0.002321
P1 O18 0.004000 -0.003947 -0.001508 -0.001463
P1 O19 0.004000 0.000676 0.000044 0.005641
P2 Mo2 0.004000 0.000714 -0.002560 0.001556
P2 Mo3 0.004000 -0.000865 -0.000225 0.001871
P2 O26 0.004000 -0.001757 -0.000937 -0.001738
P2 O27 0.004000 -0.000563 -0.000674 0.000513
P2 O28 0.004000 -0.000443 -0.003023 -0.002681
P2 Na1 0.004000 -0.000307 -0.005730 -0.002783
P5 Fe1 0.004000 -0.003108 0.012420 0.000856
P5 O30 0.004000 -0.004427 0.001206 0.000740
P4 Fe1 0.004000 0.000889 -0.010297 0.007491
P4 Mo1 0.004000 -0.005157 0.006151 -0.002662
P4 Mo6 0.004000 -0.001114 0.003279 0.000635
P4 O20 0.004000 -0.005884 0.003977 -0.002330
P4 O21 0.004000 -0.008078 -0.000108 -0.004899
P4 O22 0.004000 -0.007034 0.006569 -0.006941
P4 O23 0.004000 -0.001242 0.005614 -0.002666
P3 Fe1 0.004000 0.000806 -0.004414 -0.002256
P3 O32 0.004000 -0.002823 -0.002135 -0.002796
P3 O33 0.004000 0.002500 -0.002750 -0.003567
Fe1 O19 0.004000 0.005547 0.004539 -0.001047
Fe1 O21 0.004000 0.014703 0.011684 -0.017590
Fe1 O29 0.004000 -0.000753 0.008578 -0.006823
Fe1 O30 0.004000 -0.003888 -0.015298 -0.001532
Fe1 O31 0.004000 0.001016 0.002286 -0.016112
Fe1 O32 0.004000 -0.003108 -0.001811 -0.004088
Fe1 Na1 0.004000 0.009015 -0.009871 -0.017556
Fe1 Na2 0.004000 -0.012577 -0.009030 -0.011947
Fe2 Mo1 0.004000 -0.000946 0.004924 -0.002016
Fe2 Mo2 0.004000 0.001356 0.003053 0.000269
Fe2 Mo3 0.004000 0.001650 0.002989 0.000877
Fe2 Mo4 0.004000 0.002786 -0.000805 0.000664
Fe2 Mo5 0.004000 0.002184 -0.001570 0.000305
Fe2 Mo6 0.004000 0.000541 -0.001754 0.001095
Fe2 O13 0.004000 0.000417 0.000515 -0.004248
Fe2 O14 0.004000 0.002478 0.000144 0.001046
Fe2 O16 0.004000 0.002044 0.003954 -0.005140
Mo1 Mo2 0.004000 -0.003867 0.003876 -0.000187
Mo1 Mo6 0.004000 -0.006877 -0.003775 -0.004263
Mo1 O1 0.004000 0.001237 0.001103 -0.006021
Mo1 O11 0.004000 -0.003496 0.004970 -0.004677
Mo1 O12 0.004000 -0.006263 -0.004649 0.002489
Mo1 O16 0.004000 -0.002490 0.002271 -0.002560
Mo1 O17 0.004000 -0.005211 -0.001280 0.003127
Mo1 O20 0.004000 -0.002531 -0.008311 0.001068
Mo1 Na1 0.004000 0.000907 0.007989 -0.021052
Mo2 Mo3 0.004000 0.003700 0.001427 0.001294
Mo2 O2 0.004000 -0.003591 0.001710 -0.002647
Mo2 O10 0.004000 -0.002656 0.002472 0.000928
Mo2 O11 0.004000 -0.004047 -0.001759 0.002114
Mo2 O15 0.004000 0.002529 -0.001234 0.002200
Mo2 O16 0.004000 -0.003538 -0.000459 -0.004308
Mo2 O28 0.004000 -0.000520 0.002683 -0.005023
Mo2 Na1 0.004000 -0.012116 0.000798 -0.020080
Mo3 Mo4 0.004000 0.000538 0.003502 -0.000683
Mo3 O3 0.004000 -0.003401 -0.001407 0.001063
Mo3 O9 0.004000 -0.001962 0.001630 0.001323
Mo3 O10 0.004000 0.001344 -0.001576 0.000087
Mo3 O14 0.004000 -0.001328 -0.000402 -0.001819
Mo3 O15 0.004000 0.002422 -0.001275 0.000207
Mo3 O26 0.004000 0.002087 0.000115 0.000159
Mo4 Mo5 0.004000 0.004669 0.003403 0.000672
Mo4 O4 0.004000 -0.000992 -0.002536 0.001910
Mo4 O8 0.004000 0.000760 0.002492 0.000180
Mo4 O9 0.004000 0.002239 -0.001873 -0.001948
Mo4 O14 0.004000 0.001221 -0.001127 0.000642
Mo4 O18 0.004000 0.001911 0.004618 -0.000207
Mo4 O25 0.004000 0.001881 -0.000500 -0.002591
Mo5 Mo6 0.004000 -0.003086 0.007602 -0.001322
Mo5 O5 0.004000 -0.000551 0.001383 -0.001281
Mo5 O7 0.004000 0.002024 -0.003372 -0.002226
Mo5 O8 0.004000 0.003656 -0.002399 0.002120
Mo5 O13 0.004000 0.000485 0.005401 -0.001301
Mo5 O18 0.004000 0.000882 0.000840 -0.001012
Mo5 O24 0.004000 -0.001678 -0.002302 -0.000506
Mo6 O6 0.004000 -0.002447 0.004922 0.002207
Mo6 O7 0.004000 0.001912 -0.006755 -0.002248
Mo6 O12 0.004000 -0.003938 0.002358 0.003547
Mo6 O13 0.004000 0.004116 -0.001211 -0.004825
Mo6 O17 0.004000 -0.000703 0.003800 0.002199
Mo6 O23 0.004000 -0.000601 -0.002056 -0.005251
O1 O11 0.004000 -0.001585 0.000574 -0.004709
O1 O12 0.004000 -0.003233 -0.002065 0.003609
O1 O16 0.004000 0.005741 -0.000381 0.008774
O1 O17 0.004000 -0.004041 -0.002354 0.009043
O1 O20 0.004000 -0.013670 -0.009245 0.000224
O2 O10 0.004000 0.005628 0.003956 0.002335
O2 O11 0.004000 -0.009463 -0.004208 0.005562
O2 O15 0.004000 -0.000245 -0.002405 0.003945
O2 O16 0.004000 -0.007591 -0.002351 0.002633
O2 O28 0.004000 0.001726 0.004805 -0.003248
O3 O9 0.004000 0.001710 0.005821 0.007109
O3 O10 0.004000 0.005556 -0.003236 0.002026
O3 O14 0.004000 0.001721 -0.000565 -0.002085
O3 O15 0.004000 -0.001397 -0.001487 -0.000698
O3 O26 0.004000 0.004381 0.001318 0.002880
O4 O8 0.004000 0.004101 0.007472 0.001002
O4 O9 0.004000 -0.000456 -0.003646 -0.002336
O4 O14 0.004000 0.006466 -0.001215 0.001635
O4 O18 0.004000 0.001209 0.008407 -0.002197
O4 O25 0.004000 0.012348 -0.002064 0.000509
O5 O7 0.004000 -0.005177 -0.002018 -0.000737
O5 O8 0.004000 0.005938 -0.000035 0.002248
O5 O13 0.004000 0.002120 0.007268 -0.001290
O5 O18 0.004000 0.000312 -0.000699 0.000446
O5 O24 0.004000 -0.002181 -0.005835 0.006773
O6 O7 0.004000 0.000894 -0.009418 0.003920
O6 O12 0.004000 -0.006287 0.010218 0.005203
O6 O13 0.004000 0.004482 -0.007200 -0.002998
O6 O17 0.004000 -0.003657 0.000344 -0.001137
O6 O23 0.004000 -0.008659 0.002516 0.003407
O7 O8 0.004000 0.006522 -0.003835 0.004054
O7 O12 0.004000 -0.002676 0.010039 0.002354
O7 O13 0.004000 0.001197 0.008197 0.002003
O7 O17 0.004000 0.000461 0.004068 -0.000576
O7 O18 0.004000 0.002460 -0.002214 0.002299
O7 O23 0.004000 -0.000566 0.001320 -0.003999
O7 O24 0.004000 -0.008416 -0.004776 -0.005164
O8 O9 0.004000 0.003867 -0.003829 -0.001020
O8 O13 0.004000 0.005800 0.004861 0.000947
O8 O14 0.004000 0.002172 0.002369 0.002874
O8 O18 0.004000 -0.001245 -0.002151 -0.001241
O8 O24 0.004000 0.012223 0.001389 -0.001793
O8 O25 0.004000 0.004038 -0.002559 0.001822
O9 O10 0.004000 -0.001577 -0.004763 0.000025
O9 O14 0.004000 0.000247 -0.001088 0.000471
O9 O15 0.004000 0.001465 -0.004459 0.003246
O9 O18 0.004000 0.003541 0.002343 -0.002273
O9 O25 0.004000 0.002065 0.001521 0.001036
O9 O26 0.004000 -0.004549 -0.008200 -0.001059
O10 O11 0.004000 -0.005590 -0.000709 0.002626
O10 O14 0.004000 0.001474 0.001518 0.000316
O10 O15 0.004000 0.000732 0.001196 0.001063
O10 O16 0.004000 -0.000970 -0.001343 -0.002531
O10 O26 0.004000 -0.000937 0.008228 -0.002270
O10 O28 0.004000 0.001437 0.005017 -0.000353
O11 O12 0.004000 -0.009562 -0.008812 0.006672
O11 O15 0.004000 -0.004684 0.000472 0.003285
O11 O16 0.004000 -0.004898 -0.004005 -0.003717
O11 O17 0.004000 -0.008021 0.000465 0.001039
O11 O20 0.004000 -0.005675 -0.001892 0.004142
O11 O28 0.004000 -0.006884 -0.001768 -0.003359
O11 O29 0.004000 0.005892 -0.003785 0.000030
O11 Na1 0.004000 0.002763 0.005804 -0.016089
O12 O13 0.004000 -0.001061 -0.006915 -0.003517
O12 O16 0.004000 -0.001482 0.006922 -0.004798
O12 O17 0.004000 -0.003111 -0.003632 -0.003991
O12 O20 0.004000 -0.011373 0.006513 -0.006765
O12 O23 0.004000 0.002059 -0.001545 0.003175
O13 O14 0.004000 0.003017 0.002897 0.003866
O13 O16 0.004000 0.001474 0.002888 0.004769
O13 O17 0.004000 -0.004714 0.002460 -0.001718
O13 O18 0.004000 0.000669 -0.001340 -0.002536
O13 O23 0.004000 0.004316 0.005348 -0.002138
O13 O24 0.004000 -0.000369 -0.007194 -0.000256
O14 O15 0.004000 0.000982 0.003681 0.000423
O14 O16 0.004000 0.001896 0.001192 -0.003261
O14 O18 0.004000 0.003339 0.001230 0.003452
O14 O25 0.004000 0.001791 0.001291 -0.003546
O14 O26 0.004000 0.000549 0.000711 0.003004
O15 O16 0.004000 0.001973 -0.002697 -0.001538
O15 O17 0.004000 -0.003849 0.000489 -0.000392
O15 O18 0.004000 -0.004263 0.002934 -0.001958
O15 O19 0.004000 -0.001141 0.011405 0.000882
O15 O26 0.004000 -0.001622 -0.001852 -0.001784
O15 O28 0.004000 -0.005427 -0.000150 -0.006443
O16 O17 0.004000 -0.002467 0.001710 0.005655
O16 O20 0.004000 -0.003512 -0.007630 0.003521
O16 O28 0.004000 -0.004820 0.003561 -0.000366
O17 O18 0.004000 -0.001583 -0.003759 -0.000689
O17 O19 0.004000 -0.005398 0.000767 0.002114
O17 O20 0.004000 -0.006724 0.003156 -0.001067
O17 O23 0.004000 0.000582 0.005751 -0.009822
O18 O19 0.004000 -0.000969 -0.003162 0.003139
O18 O24 0.004000 -0.000065 -0.003069 -0.001160
O18 O25 0.004000 -0.001172 0.000026 -0.005597
O19 O21 0.004000 0.015112 0.025991 -0.030157
O19 O29 0.004000 -0.004798 0.012492 -0.007651
O19 O30 0.004000 -0.002385 0.001389 -0.007827
O19 O31 0.004000 0.014355 0.012998 -0.027767
O19 O32 0.004000 0.002674 -0.008031 -0.002936
O20 O21 0.004000 -0.019420 0.005616 -0.007160
O20 O22 0.004000 -0.004704 -0.010687 -0.010916
O20 O23 0.004000 -0.006127 0.002440 0.007185
O21 O22 0.004000 -0.046827 0.009839 -0.010961
O21 O23 0.004000 0.009864 0.003639 0.011256
O21 O29 0.004000 -0.004540 0.005140 0.007712
O21 O30 0.004000 0.008534 -0.026408 0.012011
O21 O31 0.004000 0.011156 -0.038696 0.010146
O21 O32 0.004000 -0.012718 0.002795 -0.002426
O22 O23 0.004000 -0.012187 0.001116 0.006671
O26 O27 0.004000 0.006614 -0.001931 -0.002654
O26 O28 0.004000 0.006265 -0.006739 0.001159
O27 O28 0.004000 -0.003124 -0.011480 -0.002035
O28 O29 0.004000 -0.000412 -0.001949 0.011764
O28 Na1 0.004000 -0.010803 -0.009429 0.002884
O29 O30 0.004000 0.000663 0.011225 -0.015425
O29 O31 0.004000 0.000293 -0.006589 -0.008968
O29 O32 0.004000 -0.005511 -0.009842 -0.007940
O29 Na1 0.004000 0.005089 -0.005282 -0.003770
O30 O31 0.004000 0.006306 0.040021 -0.009270
O30 O32 0.004000 0.008786 0.029658 0.011046
O31 O32 0.004000 -0.017683 -0.003005 0.019113
O31 Na2 0.004000 0.015252 0.018748 0.030634
O32 O33 0.004000 0.005703 -0.024967 -0.002351
N1 C1 0.004000 -0.001623 -0.001164 0.000219
N1 C2 0.004000 -0.008105 -0.006036 0.000325
N1 C4 0.004000 0.005833 0.000783 -0.001358
N1 C5 0.004000 0.000196 0.000825 -0.002834
N1 C6 0.004000 -0.000901 0.000540 -0.001016
C1 C2 0.004000 -0.002872 0.003129 -0.000651
C1 C3 0.004000 0.010132 0.003017 -0.001544
C1 C5 0.004000 0.001794 0.000258 -0.002014
C1 C6 0.004000 -0.009023 0.009690 0.000135
C2 C3 0.004000 0.000173 -0.000207 -0.000008
C2 C4 0.004000 0.001300 0.001829 0.002626
C3 C4 0.004000 0.000344 0.000453 -0.001456
C3 C5 0.004000 -0.008074 0.002903 -0.006876
C4 C5 0.004000 -0.003510 -0.001927 -0.002774
C5 C6 0.004000 0.003786 0.000454 -0.000264

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O31 0.0100
Na2 0.0100

