# 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_a0
_database_code_depnum_ccdc_archive 'CCDC 2281915'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H45 Fe2 Mo11 N12 O45 P V3'
_chemical_formula_weight         2884.81

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.407(3)
_cell_length_b                   13.254(4)
_cell_length_c                   13.666(4)
_cell_angle_alpha                76.214(3)
_cell_angle_beta                 83.441(3)
_cell_angle_gamma                65.960(3)
_cell_volume                     1992.8(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6941
_cell_measurement_theta_min      2.341
_cell_measurement_theta_max      26.961

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_F_000             1387
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.473
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_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 Apex2 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13908
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             7249
_reflns_number_gt                5647
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0814P)²+4.9998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7249
_refine_ls_number_parameters     604
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.67525(5) 1.12923(5) 0.33084(4) 0.0287(3) Uani 0.957(8) 1 d . . P . .
V1 V 0.67525(5) 1.12923(5) 0.33084(4) 0.0287(3) Uani 0.043(8) 1 d . . P . .
Mo2 Mo 0.48710(6) 0.75021(6) 0.44870(5) 0.0340(3) Uani 0.948(8) 1 d . . P . .
V2 V 0.48710(6) 0.75021(6) 0.44870(5) 0.0340(3) Uani 0.052(8) 1 d . . P . .
Mo3 Mo 0.39247(6) 1.13299(5) 0.24865(4) 0.0325(3) Uani 0.943(8) 1 d . . P . .
V3 V 0.39247(6) 1.13299(5) 0.24865(4) 0.0325(3) Uani 0.057(8) 1 d . . P . .
Mo4 Mo 0.76704(6) 0.75030(6) 0.52712(5) 0.0382(3) Uani 0.947(9) 1 d . . P . .
V4 V 0.76704(6) 0.75030(6) 0.52712(5) 0.0382(3) Uani 0.053(9) 1 d . . P . .
Mo5 Mo 0.77211(6) 0.99834(6) 0.58096(5) 0.0344(3) Uani 0.845(8) 1 d . . P . .
V5 V 0.77211(6) 0.99834(6) 0.58096(5) 0.0344(3) Uani 0.155(8) 1 d . . P . .
Mo6 Mo 0.65390(6) 0.88570(6) 0.28309(5) 0.0365(3) Uani 0.832(8) 1 d . . P . .
V6 V 0.65390(6) 0.88570(6) 0.28309(5) 0.0365(3) Uani 0.168(8) 1 d . . P . .
V7 V 0.57818(10) 0.68471(10) 0.66548(9) 0.0311(3) Uani 1 1 d . . . . .
P1 P 0.500000 1.000000 0.500000 0.0179(5) Uani 1 2 d S . P . .
Fe1 Fe 0.75671(10) 0.41556(9) 0.80938(8) 0.0389(3) Uani 1 1 d . . . . .
O1 O 0.6145(5) 0.5571(4) 0.7355(4) 0.0419(13) Uani 1 1 d . . . . .
O2 O 0.5140(4) 1.1991(5) 0.2605(4) 0.0443(13) Uani 1 1 d . . . . .
O3 O 0.6946(5) 0.7449(5) 0.6710(4) 0.0518(16) Uani 1 1 d . . . . .
O4 O 0.4882(6) 0.6303(5) 0.4318(4) 0.0519(15) Uani 1 1 d . . . . .
O5 O 0.3402(6) 0.8537(5) 0.4078(4) 0.0584(18) Uani 1 1 d . . . . .
O6 O 0.6376(5) 0.6921(6) 0.5291(4) 0.0558(17) Uani 1 1 d . . . . .
O7 O 0.8842(5) 0.6289(5) 0.5471(5) 0.0517(15) Uani 1 1 d . . . . .
O8 O 0.8958(5) 0.9938(7) 0.6169(5) 0.0637(18) Uani 1 1 d . . . . .
O9 O 0.3414(6) 1.2036(5) 0.1345(4) 0.0588(17) Uani 1 1 d . . . . .
O10 O 0.7132(5) 1.0028(6) 0.2812(6) 0.067(2) Uani 1 1 d . . . . .
O11 O 0.7229(6) 0.8330(6) 0.1865(5) 0.0611(18) Uani 1 1 d . . . . .
O12 O 0.5150(6) 1.0055(6) 0.2227(6) 0.069(2) Uani 1 1 d . . . . .
O13 O 0.7468(5) 1.1972(5) 0.2515(5) 0.0652(19) Uani 1 1 d . . . . .
O14 O 0.7726(6) 1.0609(6) 0.4371(4) 0.070(2) Uani 1 1 d . . . . .
O15 O 0.2909(7) 1.0645(6) 0.2960(5) 0.073(2) Uani 1 1 d . U . . .
O16 O 0.8195(7) 0.8518(6) 0.5466(6) 0.084(2) Uani 1 1 d . U . . .
O17 O 0.7642(6) 0.7914(7) 0.3910(5) 0.080(2) Uani 1 1 d . U . . .
O18 O 0.5659(6) 0.7953(7) 0.3363(5) 0.079(2) Uani 1 1 d . U . . .
O19 O 0.5776(8) 1.0657(7) 0.4884(6) 0.0252(19) Uani 0.5 1 d . . P A -1
O20 O 0.5362(7) 1.0330(7) 0.3916(6) 0.0228(18) Uani 0.5 1 d . . P A -1
O21 O 0.5710(9) 0.8908(9) 0.4591(7) 0.034(2) Uani 0.5 1 d . U P A -1
O22 O 0.3903(8) 1.0682(9) 0.4325(6) 0.033(2) Uani 0.5 1 d . U P A -1
C12 C 0.7692(9) 0.3951(9) 0.5812(7) 0.059(2) Uani 1 1 d . . . . .
H12A H 0.703266 0.463001 0.572607 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7566(9) 0.5667(8) 1.0240(7) 0.057(2) Uani 1 1 d . . . . .
H13A H 0.796339 0.586520 0.965552 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7502(11) 0.6098(9) 1.1089(9) 0.077(3) Uani 1 1 d . . . . .
H14A H 0.787993 0.657754 1.108762 0.093 Uiso 1 1 calc R U . . .
C15 C 0.6855(11) 0.5801(11) 1.1962(9) 0.079(3) Uani 1 1 d . . . . .
H15A H 0.681406 0.610604 1.251867 0.095 Uiso 1 1 calc R U . . .
C16 C 0.6301(9) 0.5101(10) 1.2018(7) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.588430 0.491610 1.259393 0.079 Uiso 1 1 calc R U . . .
C17 C 0.6389(8) 0.4675(8) 1.1169(6) 0.050(2) Uani 1 1 d . . . . .
C18 C 0.7011(7) 0.4927(7) 1.0301(6) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.6328(6) 0.3785(7) 1.0009(5) 0.0380(17) Uani 1 1 d . . . . .
C20 C 0.6105(7) 0.3050(7) 0.9499(5) 0.0381(17) Uani 1 1 d . . . . .
C21 C 0.5558(9) 0.2336(8) 0.9952(7) 0.056(2) Uani 1 1 d . . . . .
H21A H 0.526243 0.233811 1.060908 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5450(9) 0.1615(9) 0.9423(8) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.509031 0.112062 0.972316 0.074 Uiso 1 1 calc R U . . .
C23 C 0.5879(7) 0.1634(8) 0.8454(6) 0.050(2) Uani 1 1 d . . . . .
H23A H 0.580365 0.116727 0.807864 0.060 Uiso 1 1 calc R U . . .
C24 C 0.6432(7) 0.2374(7) 0.8045(6) 0.0436(19) Uani 1 1 d . . . . .
H24A H 0.672790 0.239195 0.738716 0.052 Uiso 1 1 calc R U . . .
O23 O 0.4315(5) 0.7464(5) 0.5958(4) 0.0458(13) Uani 1 1 d . U . . .
O1B O 0.8553(6) 0.5213(6) 0.7849(5) 0.0607(17) Uani 1 1 d D . . . .
N1 N 0.8198(6) 0.3520(6) 0.6711(5) 0.0494(17) Uani 1 1 d . . . . .
N2 N 0.9110(6) 0.2682(7) 0.8560(6) 0.059(2) Uani 1 1 d . . . . .
N3 N 1.0540(6) 0.1155(7) 0.8201(7) 0.063(2) Uani 1 1 d . . . . .
H3B H 1.098753 0.066941 0.785564 0.076 Uiso 1 1 calc R U . . .
N4 N 0.6962(6) 0.4373(5) 0.9574(5) 0.0406(15) Uani 1 1 d . . . . .
N5 N 0.6552(6) 0.3060(5) 0.8565(4) 0.0367(14) Uani 1 1 d . . . . .
N6 N 0.5958(6) 0.3928(6) 1.0960(5) 0.0497(18) Uani 1 1 d . . . . .
H6A H 0.553763 0.361744 1.135689 0.060 Uiso 1 1 calc R U . . .
C1 C 1.1415(10) 0.0255(10) 0.9948(11) 0.094(4) Uani 1 1 d . . . . .
H1A H 1.201016 -0.040130 0.980473 0.113 Uiso 1 1 calc R U . . .
C2 C 1.1230(12) 0.0483(13) 1.0907(10) 0.100(5) Uani 1 1 d . . . . .
H2A H 1.175290 -0.001014 1.141110 0.121 Uiso 1 1 calc R U . . .
C3 C 1.0325(12) 0.1390(12) 1.1133(11) 0.106(5) Uani 1 1 d . . . . .
H3A H 1.020222 0.146726 1.180023 0.127 Uiso 1 1 calc R U . . .
C4 C 0.9576(11) 0.2204(11) 1.0419(8) 0.087(4) Uani 1 1 d . . . . .
H4A H 0.898252 0.285134 1.058044 0.104 Uiso 1 1 calc R U . . .
C5 C 0.9740(8) 0.2024(8) 0.9439(8) 0.061(3) Uani 1 1 d . . . . .
C6 C 1.0646(8) 0.1076(10) 0.9212(9) 0.071(3) Uani 1 1 d . . . . .
C7 C 0.9623(7) 0.2116(7) 0.7842(7) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.9167(7) 0.2532(8) 0.6820(7) 0.054(2) Uani 1 1 d . . . . .
C9 C 0.9620(8) 0.1952(9) 0.6062(8) 0.061(3) Uani 1 1 d . . . . .
H9A H 1.027437 0.126923 0.617112 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9091(10) 0.2395(10) 0.5134(9) 0.073(3) Uani 1 1 d . . . . .
H10A H 0.938238 0.201448 0.460835 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8111(11) 0.3424(11) 0.4996(8) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.774741 0.375038 0.437437 0.087 Uiso 1 1 calc R U . . .
O1W O 1.0638(15) 0.4338(19) 0.6739(14) 0.107(6) Uani 0.5 1 d D . P B 1
H1WA H 1.060(3) 0.45(2) 0.733(9) 0.161 Uiso 0.5 1 d D U P C 1
H1WB H 0.994(2) 0.46(2) 0.650(7) 0.161 Uiso 0.5 1 d D U P D 1
C2A C 0.9683(19) 0.509(2) 0.782(2) 0.085(7) Uani 0.5 1 d . . P E 2
H2AA H 1.005322 0.481742 0.721596 0.102 Uiso 0.5 1 calc R U P E 2
H2AB H 1.007454 0.451187 0.839191 0.102 Uiso 0.5 1 calc R U P E 2
C1A C 0.992(2) 0.612(2) 0.782(2) 0.093(8) Uani 0.5 1 d . . P E 2
H1AA H 1.075324 0.592307 0.779440 0.139 Uiso 0.5 1 calc R U P E 2
H1AB H 0.956318 0.669835 0.724042 0.139 Uiso 0.5 1 calc R U P E 2
H1AC H 0.958459 0.639157 0.842108 0.139 Uiso 0.5 1 calc R U P E 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 O13 1.655(6) . ?
Mo1 O14 1.809(6) . ?
Mo1 O10 1.821(6) . ?
Mo1 O23 2.045(5) 2_676 ?
Mo1 O2 2.071(5) . ?
Mo1 O19 2.487(8) . ?
Mo1 O20 2.501(9) . ?
Mo1 V7 3.1106(14) 2_676 ?
Mo2 O4 1.654(6) . ?
Mo2 O5 1.829(6) . ?
Mo2 O18 1.835(6) . ?
Mo2 O6 2.044(5) . ?
Mo2 O23 2.045(5) . ?
Mo2 O21 2.513(10) . ?
Mo2 V7 3.0898(15) . ?
Mo3 O9 1.661(5) . ?
Mo3 O15 1.816(7) . ?
Mo3 O12 1.833(6) . ?
Mo3 O3 2.035(5) 2_676 ?
Mo3 O2 2.065(6) . ?
Mo3 O22 2.455(9) . ?
Mo3 V7 3.0843(16) 2_676 ?
Mo4 O7 1.659(5) . ?
Mo4 O16 1.796(7) . ?
Mo4 O17 1.809(7) . ?
Mo4 O6 2.042(6) . ?
Mo4 O3 2.064(5) . ?
Mo4 O21 2.500(10) . ?
Mo4 V7 3.1122(14) . ?
Mo5 O8 1.638(6) . ?
Mo5 O5 1.918(6) 2_676 ?
Mo5 O15 1.922(6) 2_676 ?
Mo5 O14 1.943(6) . ?
Mo5 O16 1.944(7) . ?
Mo6 O11 1.630(5) . ?
Mo6 O18 1.905(6) . ?
Mo6 O12 1.909(6) . ?
Mo6 O17 1.949(6) . ?
Mo6 O10 1.964(7) . ?
Mo6 O21 2.510(8) . ?
V7 O1 1.638(5) . ?
V7 O6 1.919(5) . ?
V7 O23 1.924(6) . ?
V7 O3 1.929(6) . ?
V7 O2 1.935(5) 2_676 ?
P1 O20 1.512(8) . ?
P1 O19 1.513(9) . ?
P1 O22 1.551(10) . ?
P1 O21 1.555(10) . ?
Fe1 O1 2.112(5) . ?
Fe1 N4 2.120(6) . ?
Fe1 N2 2.127(7) . ?
Fe1 O1B 2.158(6) . ?
Fe1 N1 2.186(7) . ?
Fe1 N5 2.229(6) . ?
O19 O20 1.676(12) . ?
O20 O22 1.735(12) . ?
O20 O21 1.786(13) . ?
C12 N1 1.334(11) . ?
C12 C11 1.394(14) . ?
C12 H12A 0.9300 . ?
C13 C14 1.392(13) . ?
C13 C18 1.394(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.428(17) . ?
C14 H14A 0.9300 . ?
C15 C16 1.346(16) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(12) . ?
C17 N6 1.396(12) . ?
C18 N4 1.388(10) . ?
C19 N4 1.323(10) . ?
C19 N6 1.358(9) . ?
C19 C20 1.449(11) . ?
C20 N5 1.331(9) . ?
C20 C21 1.375(11) . ?
C21 C22 1.382(14) . ?
C21 H21A 0.9300 . ?
C22 C23 1.368(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.394(12) . ?
C23 H23A 0.9300 . ?
C24 N5 1.341(10) . ?
C24 H24A 0.9300 . ?
O1B C2A 1.34(2) . ?
N1 C8 1.359(11) . ?
N2 C7 1.321(12) . ?
N2 C5 1.405(12) . ?
N3 C7 1.344(11) . ?
N3 C6 1.378(14) . ?
N3 H3B 0.8600 . ?
N6 H6A 0.8600 . ?
C1 C2 1.387(19) . ?
C1 C6 1.399(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.341(19) . ?
C2 H2A 0.9300 . ?
C3 C4 1.367(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.377(14) . ?
C7 C8 1.461(14) . ?
C8 C9 1.369(12) . ?
C9 C10 1.381(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.398(16) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
O1W H1WA 0.853(10) . ?
O1W H1WB 0.852(10) . ?
C2A C1A 1.50(3) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?

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
O13 Mo1 O14 102.7(4) . . ?
O13 Mo1 O10 102.0(4) . . ?
O14 Mo1 O10 96.0(3) . . ?
O13 Mo1 O23 100.4(3) . 2_676 ?
O14 Mo1 O23 91.0(2) . 2_676 ?
O10 Mo1 O23 154.3(3) . 2_676 ?
O13 Mo1 O2 100.0(3) . . ?
O14 Mo1 O2 154.9(3) . . ?
O10 Mo1 O2 89.4(2) . . ?
O23 Mo1 O2 74.5(2) 2_676 . ?
O13 Mo1 O19 160.0(3) . . ?
O14 Mo1 O19 66.4(3) . . ?
O10 Mo1 O19 95.9(3) . . ?
O23 Mo1 O19 64.4(3) 2_676 . ?
O2 Mo1 O19 88.7(3) . . ?
O13 Mo1 O20 159.2(3) . . ?
O14 Mo1 O20 96.4(3) . . ?
O10 Mo1 O20 67.4(3) . . ?
O23 Mo1 O20 87.3(3) 2_676 . ?
O2 Mo1 O20 63.2(3) . . ?
O19 Mo1 O20 39.3(3) . . ?
O13 Mo1 V7 102.5(2) . 2_676 ?
O14 Mo1 V7 125.37(18) . 2_676 ?
O10 Mo1 V7 124.41(18) . 2_676 ?
O23 Mo1 V7 37.02(15) 2_676 2_676 ?
O2 Mo1 V7 37.51(14) . 2_676 ?
O19 Mo1 V7 73.7(2) . 2_676 ?
O20 Mo1 V7 72.14(19) . 2_676 ?
O4 Mo2 O5 103.4(3) . . ?
O4 Mo2 O18 103.1(4) . . ?
O5 Mo2 O18 95.6(3) . . ?
O4 Mo2 O6 100.9(3) . . ?
O5 Mo2 O6 153.4(3) . . ?
O18 Mo2 O6 89.1(2) . . ?
O4 Mo2 O23 101.7(3) . . ?
O5 Mo2 O23 89.9(2) . . ?
O18 Mo2 O23 152.6(3) . . ?
O6 Mo2 O23 74.8(2) . . ?
O4 Mo2 O21 157.0(3) . . ?
O5 Mo2 O21 96.5(3) . . ?
O18 Mo2 O21 63.2(3) . . ?
O6 Mo2 O21 62.4(3) . . ?
O23 Mo2 O21 89.5(3) . . ?
O4 Mo2 V7 102.7(2) . . ?
O5 Mo2 V7 124.91(17) . . ?
O18 Mo2 V7 123.9(2) . . ?
O6 Mo2 V7 37.36(15) . . ?
O23 Mo2 V7 37.49(16) . . ?
O21 Mo2 V7 74.1(2) . . ?
O9 Mo3 O15 102.4(3) . . ?
O9 Mo3 O12 102.7(3) . . ?
O15 Mo3 O12 95.6(3) . . ?
O9 Mo3 O3 100.0(3) . 2_676 ?
O15 Mo3 O3 90.9(2) . 2_676 ?
O12 Mo3 O3 154.4(3) . 2_676 ?
O9 Mo3 O2 100.2(3) . . ?
O15 Mo3 O2 155.4(3) . . ?
O12 Mo3 O2 88.7(3) . . ?
O3 Mo3 O2 75.7(2) 2_676 . ?
O9 Mo3 O22 158.5(3) . . ?
O15 Mo3 O22 65.5(3) . . ?
O12 Mo3 O22 96.3(3) . . ?
O3 Mo3 O22 64.0(3) 2_676 . ?
O2 Mo3 O22 90.0(3) . . ?
O9 Mo3 V7 102.1(2) . 2_676 ?
O15 Mo3 V7 126.0(2) . 2_676 ?
O12 Mo3 V7 124.3(2) . 2_676 ?
O3 Mo3 V7 37.69(16) 2_676 2_676 ?
O2 Mo3 V7 38.03(14) . 2_676 ?
O22 Mo3 V7 74.5(2) . 2_676 ?
O7 Mo4 O16 104.1(4) . . ?
O7 Mo4 O17 102.5(3) . . ?
O16 Mo4 O17 96.4(4) . . ?
O7 Mo4 O6 100.1(3) . . ?
O16 Mo4 O6 152.3(3) . . ?
O17 Mo4 O6 91.1(3) . . ?
O7 Mo4 O3 99.6(3) . . ?
O16 Mo4 O3 88.8(3) . . ?
O17 Mo4 O3 155.3(3) . . ?
O6 Mo4 O3 74.1(2) . . ?
O7 Mo4 O21 157.8(3) . . ?
O16 Mo4 O21 96.2(4) . . ?
O17 Mo4 O21 66.0(3) . . ?
O6 Mo4 O21 62.7(3) . . ?
O3 Mo4 O21 89.4(3) . . ?
O7 Mo4 V7 101.3(2) . . ?
O16 Mo4 V7 123.49(19) . . ?
O17 Mo4 V7 125.8(2) . . ?
O6 Mo4 V7 36.84(15) . . ?
O3 Mo4 V7 37.26(16) . . ?
O21 Mo4 V7 73.9(2) . . ?
O8 Mo5 O5 103.7(3) . 2_676 ?
O8 Mo5 O15 102.8(3) . 2_676 ?
O5 Mo5 O15 89.4(3) 2_676 2_676 ?
O8 Mo5 O14 102.8(3) . . ?
O5 Mo5 O14 85.8(2) 2_676 . ?
O15 Mo5 O14 154.4(4) 2_676 . ?
O8 Mo5 O16 102.9(4) . . ?
O5 Mo5 O16 153.4(3) 2_676 . ?
O15 Mo5 O16 86.1(3) 2_676 . ?
O14 Mo5 O16 87.1(3) . . ?
O11 Mo6 O18 102.5(4) . . ?
O11 Mo6 O12 101.8(3) . . ?
O18 Mo6 O12 90.2(3) . . ?
O11 Mo6 O17 101.7(4) . . ?
O18 Mo6 O17 86.1(3) . . ?
O12 Mo6 O17 156.5(3) . . ?
O11 Mo6 O10 102.3(3) . . ?
O18 Mo6 O10 155.1(3) . . ?
O12 Mo6 O10 86.6(3) . . ?
O17 Mo6 O10 87.1(3) . . ?
O11 Mo6 O21 158.9(3) . . ?
O18 Mo6 O21 62.6(3) . . ?
O12 Mo6 O21 93.6(3) . . ?
O17 Mo6 O21 64.2(3) . . ?
O10 Mo6 O21 92.9(3) . . ?
O1 V7 O6 115.4(3) . . ?
O1 V7 O23 116.1(3) . . ?
O6 V7 O23 80.5(2) . . ?
O1 V7 O3 111.6(3) . . ?
O6 V7 O3 80.0(2) . . ?
O23 V7 O3 132.3(3) . . ?
O1 V7 O2 112.5(3) . 2_676 ?
O6 V7 O2 132.1(3) . 2_676 ?
O23 V7 O2 80.5(2) . 2_676 ?
O3 V7 O2 81.3(2) . 2_676 ?
O1 V7 Mo3 118.7(2) . 2_676 ?
O6 V7 Mo3 109.4(2) . 2_676 ?
O23 V7 Mo3 110.50(18) . 2_676 ?
O3 V7 Mo3 40.18(16) . 2_676 ?
O2 V7 Mo3 41.13(16) 2_676 2_676 ?
O1 V7 Mo2 123.0(2) . . ?
O6 V7 Mo2 40.26(16) . . ?
O23 V7 Mo2 40.31(16) . . ?
O3 V7 Mo2 110.28(19) . . ?
O2 V7 Mo2 110.58(17) 2_676 . ?
Mo3 V7 Mo2 118.26(4) 2_676 . ?
O1 V7 Mo1 122.26(19) . 2_676 ?
O6 V7 Mo1 109.32(19) . 2_676 ?
O23 V7 Mo1 39.80(16) . 2_676 ?
O3 V7 Mo1 110.55(19) . 2_676 ?
O2 V7 Mo1 40.68(15) 2_676 2_676 ?
Mo3 V7 Mo1 75.25(4) 2_676 2_676 ?
Mo2 V7 Mo1 74.15(3) . 2_676 ?
O1 V7 Mo4 120.10(19) . . ?
O6 V7 Mo4 39.63(18) . . ?
O23 V7 Mo4 109.97(18) . . ?
O3 V7 Mo4 40.39(17) . . ?
O2 V7 Mo4 110.95(18) 2_676 . ?
Mo3 V7 Mo4 74.53(4) 2_676 . ?
Mo2 V7 Mo4 74.42(4) . . ?
Mo1 V7 Mo4 117.61(4) 2_676 . ?
O20 P1 O19 67.3(4) . . ?
O20 P1 O22 69.0(4) . . ?
O19 P1 O22 110.1(5) . . ?
O20 P1 O21 71.2(5) . . ?
O19 P1 O21 107.7(5) . . ?
O22 P1 O21 106.2(5) . . ?
O1 Fe1 N4 95.7(2) . . ?
O1 Fe1 N2 169.2(3) . . ?
N4 Fe1 N2 95.1(3) . . ?
O1 Fe1 O1B 87.8(2) . . ?
N4 Fe1 O1B 96.4(3) . . ?
N2 Fe1 O1B 91.3(3) . . ?
O1 Fe1 N1 92.5(3) . . ?
N4 Fe1 N1 166.1(3) . . ?
N2 Fe1 N1 76.9(3) . . ?
O1B Fe1 N1 95.1(3) . . ?
O1 Fe1 N5 95.1(2) . . ?
N4 Fe1 N5 76.2(3) . . ?
N2 Fe1 N5 87.2(3) . . ?
O1B Fe1 N5 172.3(2) . . ?
N1 Fe1 N5 91.8(2) . . ?
V7 O1 Fe1 143.6(3) . . ?
V7 O2 Mo3 100.8(2) 2_676 . ?
V7 O2 Mo1 101.8(2) 2_676 . ?
Mo3 O2 Mo1 132.2(3) . . ?
V7 O3 Mo3 102.1(3) . 2_676 ?
V7 O3 Mo4 102.4(3) . . ?
Mo3 O3 Mo4 132.5(3) 2_676 . ?
Mo2 O5 Mo5 141.7(4) . 2_676 ?
V7 O6 Mo4 103.5(3) . . ?
V7 O6 Mo2 102.4(2) . . ?
Mo4 O6 Mo2 133.3(3) . . ?
Mo1 O10 Mo6 140.0(4) . . ?
Mo3 O12 Mo6 140.9(4) . . ?
Mo1 O14 Mo5 141.5(4) . . ?
Mo3 O15 Mo5 142.1(5) . 2_676 ?
Mo4 O16 Mo5 144.4(4) . . ?
Mo4 O17 Mo6 140.0(4) . . ?
Mo2 O18 Mo6 144.0(5) . . ?
P1 O19 O20 56.3(4) . . ?
P1 O19 Mo1 127.0(5) . . ?
O20 O19 Mo1 70.8(4) . . ?
P1 O20 O19 56.4(4) . . ?
P1 O20 O22 56.6(4) . . ?
O19 O20 O22 94.8(6) . . ?
P1 O20 O21 55.5(4) . . ?
O19 O20 O21 91.4(6) . . ?
O22 O20 O21 89.7(6) . . ?
P1 O20 Mo1 126.2(5) . . ?
O19 O20 Mo1 69.9(4) . . ?
O22 O20 Mo1 138.4(6) . . ?
O21 O20 Mo1 127.7(5) . . ?
P1 O21 O20 53.3(4) . . ?
P1 O21 Mo4 122.4(5) . . ?
O20 O21 Mo4 127.2(5) . . ?
P1 O21 Mo6 125.2(5) . . ?
O20 O21 Mo6 71.9(4) . . ?
Mo4 O21 Mo6 89.7(3) . . ?
P1 O21 Mo2 123.4(5) . . ?
O20 O21 Mo2 130.9(6) . . ?
Mo4 O21 Mo2 96.9(4) . . ?
Mo6 O21 Mo2 90.2(3) . . ?
P1 O22 O20 54.4(4) . . ?
P1 O22 Mo3 126.2(5) . . ?
O20 O22 Mo3 71.9(4) . . ?
N1 C12 C11 122.7(10) . . ?
N1 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
C14 C13 C18 117.3(9) . . ?
C14 C13 H13A 121.4 . . ?
C18 C13 H13A 121.4 . . ?
C13 C14 C15 119.7(11) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C16 C15 C14 123.1(9) . . ?
C16 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C15 C16 C17 116.0(10) . . ?
C15 C16 H16A 122.0 . . ?
C17 C16 H16A 122.0 . . ?
C16 C17 C18 123.5(10) . . ?
C16 C17 N6 132.1(9) . . ?
C18 C17 N6 104.5(7) . . ?
N4 C18 C17 111.2(8) . . ?
N4 C18 C13 128.5(8) . . ?
C17 C18 C13 120.3(8) . . ?
N4 C19 N6 113.3(7) . . ?
N4 C19 C20 121.3(7) . . ?
N6 C19 C20 125.4(7) . . ?
N5 C20 C21 122.0(8) . . ?
N5 C20 C19 114.3(7) . . ?
C21 C20 C19 123.6(7) . . ?
C20 C21 C22 119.4(8) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C23 C22 C21 119.4(9) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 118.2(9) . . ?
C22 C23 H23A 120.9 . . ?
C24 C23 H23A 120.9 . . ?
N5 C24 C23 122.4(8) . . ?
N5 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
V7 O23 Mo1 103.2(2) . 2_676 ?
V7 O23 Mo2 102.2(2) . . ?
Mo1 O23 Mo2 132.1(3) 2_676 . ?
C2A O1B Fe1 138.5(12) . . ?
C12 N1 C8 117.9(8) . . ?
C12 N1 Fe1 127.2(6) . . ?
C8 N1 Fe1 114.8(6) . . ?
C7 N2 C5 105.7(8) . . ?
C7 N2 Fe1 114.0(6) . . ?
C5 N2 Fe1 140.0(6) . . ?
C7 N3 C6 108.9(8) . . ?
C7 N3 H3B 125.6 . . ?
C6 N3 H3B 125.6 . . ?
C19 N4 C18 104.1(7) . . ?
C19 N4 Fe1 114.1(5) . . ?
C18 N4 Fe1 141.7(6) . . ?
C20 N5 C24 118.7(7) . . ?
C20 N5 Fe1 113.9(5) . . ?
C24 N5 Fe1 127.1(5) . . ?
C19 N6 C17 107.0(7) . . ?
C19 N6 H6A 126.5 . . ?
C17 N6 H6A 126.5 . . ?
C2 C1 C6 115.6(11) . . ?
C2 C1 H1A 122.2 . . ?
C6 C1 H1A 122.2 . . ?
C3 C2 C1 122.4(12) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C2 C3 C4 122.4(14) . . ?
C2 C3 H3A 118.8 . . ?
C4 C3 H3A 118.8 . . ?
C3 C4 C5 117.2(12) . . ?
C3 C4 H4A 121.4 . . ?
C5 C4 H4A 121.4 . . ?
C6 C5 C4 120.3(10) . . ?
C6 C5 N2 109.1(9) . . ?
C4 C5 N2 130.5(9) . . ?
C5 C6 N3 105.2(9) . . ?
C5 C6 C1 121.9(12) . . ?
N3 C6 C1 132.9(11) . . ?
N2 C7 N3 111.1(9) . . ?
N2 C7 C8 121.0(8) . . ?
N3 C7 C8 127.9(8) . . ?
N1 C8 C9 123.1(10) . . ?
N1 C8 C7 113.2(7) . . ?
C9 C8 C7 123.6(9) . . ?
C8 C9 C10 119.0(10) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C9 C10 C11 118.9(9) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 118.4(11) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
H1WA O1W H1WB 109(3) . . ?
O1B C2A C1A 118(2) . . ?
O1B C2A H2AA 107.9 . . ?
C1A C2A H2AA 107.9 . . ?
O1B C2A H2AB 107.9 . . ?
C1A C2A H2AB 107.9 . . ?
H2AA C2A H2AB 107.2 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

_refine_diff_density_max         1.463
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.173

