# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2345425'
loop_
_audit_author_name
_audit_author_address
'Abhishek Banerjee'
;Visvesvaraya National Institute of Technology
India
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-07-12 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            'C14 H56 Mn Mo4 N8 Na O36 P4'
_chemical_formula_weight         1498.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.2130 2.1496 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1104 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4413(3)
_cell_length_b                   11.0036(3)
_cell_length_c                   17.3237(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.425(2)
_cell_angle_gamma                90
_cell_volume                     2332.45(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    24110
_cell_measurement_theta_min      7.04
_cell_measurement_theta_max      128.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.855
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_source                   'Metaljet D2'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15673
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.522
_diffrn_reflns_theta_max         62.512
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5532
_reflns_number_gt                4712
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0829P)²+5.9082P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5532
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.006
_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 0.85867(3) 0.15976(3) 0.83027(2) 0.02977(12) Uani 1 1 d . . . . .
Mo2 Mo 1.04641(3) 0.23371(4) 0.73470(2) 0.03094(12) Uani 1 1 d . . . . .
Mn1 Mn 1.000000 0.000000 1.000000 0.0219(2) Uani 1 2 d S . P . .
P1 P 1.13056(9) 0.21806(10) 0.92631(7) 0.0253(2) Uani 1 1 d . . . . .
P2 P 1.09497(9) -0.02224(10) 0.83942(7) 0.0262(2) Uani 1 1 d . . . . .
C1 C 1.1882(4) 0.1068(4) 0.8654(3) 0.0258(8) Uani 1 1 d . . . . .
C2 C 1.3100(4) 0.0765(5) 0.8931(3) 0.0316(10) Uani 1 1 d . . . . .
H2A H 1.335619 0.030677 0.850692 0.038 Uiso 1 1 calc R U . . .
H2B H 1.351239 0.153864 0.899947 0.038 Uiso 1 1 calc R U . . .
C3 C 1.3387(4) 0.0049(4) 0.9674(3) 0.0310(10) Uani 1 1 d . . . . .
C4 C 1.3647(4) 0.0598(5) 1.0397(3) 0.0396(11) Uani 1 1 d . . . . .
H4 H 1.360745 0.145675 1.043888 0.048 Uiso 1 1 calc R U . . .
C5 C 1.3965(5) -0.0099(6) 1.1061(4) 0.0498(14) Uani 1 1 d . . . . .
H5 H 1.412021 0.029066 1.155851 0.060 Uiso 1 1 calc R U . . .
C6 C 1.3806(5) -0.1849(6) 1.0336(4) 0.0509(15) Uani 1 1 d . . . . .
H6 H 1.385291 -0.270966 1.031415 0.061 Uiso 1 1 calc R U . . .
C7 C 1.3477(5) -0.1211(5) 0.9649(3) 0.0420(12) Uani 1 1 d . . . . .
H7 H 1.331208 -0.162878 0.916199 0.050 Uiso 1 1 calc R U . . .
N1 N 1.4060(4) -0.1299(5) 1.1025(3) 0.0464(12) Uani 1 1 d . . . . .
O1A O 0.7884(3) 0.2831(3) 0.8570(3) 0.0439(9) Uani 1 1 d . . . . .
O1B O 0.7604(3) 0.0674(4) 0.7775(2) 0.0425(9) Uani 1 1 d . . . . .
O2A O 1.0808(3) 0.3828(3) 0.7275(2) 0.0402(8) Uani 1 1 d . . . . .
O2B O 1.0524(3) 0.1730(4) 0.6444(2) 0.0449(9) Uani 1 1 d . . . . .
O12 O 0.8977(3) 0.2410(3) 0.7339(2) 0.0387(8) Uani 1 1 d . . . . .
O1MN O 0.8940(3) 0.0777(3) 0.9212(2) 0.0305(7) Uani 1 1 d . . . . .
O1C O 1.1834(3) 0.1702(3) 0.79157(19) 0.0305(7) Uani 1 1 d . . . . .
O1P1 O 0.6021(3) 0.3425(3) 0.49851(18) 0.0277(6) Uani 1 1 d . . . . .
O2P1 O 1.0269(3) 0.2577(3) 0.8667(2) 0.0290(7) Uani 1 1 d . . . . .
O3P1 O 1.2087(3) 0.3222(3) 0.9440(2) 0.0340(7) Uani 1 1 d . . . . .
O1P2 O 0.4358(2) 0.4218(3) 0.58746(19) 0.0284(6) Uani 1 1 d . . . . .
O2P2 O 0.9963(3) 0.0462(3) 0.78908(19) 0.0297(7) Uani 1 1 d . . . . .
O3P2 O 1.1425(3) -0.1137(3) 0.7911(2) 0.0379(8) Uani 1 1 d . . . . .
O1W O 0.5261(4) 0.2061(4) 0.7425(3) 0.0550(11) Uani 1 1 d . . . . .
O2W O 0.6004(4) 0.4327(5) 0.8561(3) 0.0638(12) Uani 1 1 d . . . . .
O3W O 0.3783(5) 0.1769(5) 0.5318(4) 0.0845(18) Uani 1 1 d . . . . .
O4W O 0.6840(4) 0.3205(4) 0.6628(3) 0.0545(11) Uani 1 1 d . . . . .
O5WA O 0.2588(11) 0.4905(12) 0.8320(7) 0.067(5) Uiso 0.430(17) 1 d . . P A 1
O5WB O 0.3453(12) 0.4317(14) 0.8563(8) 0.112(6) Uiso 0.570(17) 1 d . . P A 2
N1H N 0.9694(6) 0.5171(5) 0.8689(4) 0.0733(19) Uani 1 1 d . . . . .
N2H N 0.7248(6) 0.0828(7) 0.5886(4) 0.0732(18) Uani 1 1 d . . . . .
N3H N 0.1928(16) 0.6240(18) 0.8332(12) 0.215(7) Uiso 1 1 d . . . . .
Na1 Na 0.4421(14) 0.3935(15) 0.9882(9) 0.330(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1B 1.720(4) . ?
Mo1 O1A 1.723(4) . ?
Mo1 O1MN 1.800(3) . ?
Mo1 O12 2.029(4) . ?
Mo1 O2P2 2.333(3) . ?
Mo1 O2P1 2.337(3) . ?
Mo1 Mo2 3.2028(5) . ?
Mo2 O2A 1.706(4) . ?
Mo2 O2B 1.715(4) . ?
Mo2 O12 1.850(4) . ?
Mo2 O1C 1.938(3) . ?
Mo2 O2P1 2.357(3) . ?
Mo2 O2P2 2.397(3) . ?
Mn1 O1MN 1.919(3) 3_757 ?
Mn1 O1MN 1.919(3) . ?
Mn1 O1P2 2.028(3) 4_666 ?
Mn1 O1P2 2.028(3) 2_646 ?
Mn1 O1P1 2.152(3) 2_646 ?
Mn1 O1P1 2.152(3) 4_666 ?
P1 O3P1 1.498(3) . ?
P1 O1P1 1.515(3) 4_666 ?
P1 O2P1 1.562(3) . ?
P1 C1 1.843(4) . ?
P2 O3P2 1.497(3) . ?
P2 O1P2 1.519(3) 2_646 ?
P2 O2P2 1.564(3) . ?
P2 C1 1.838(5) . ?
C1 O1C 1.449(5) . ?
C1 C2 1.540(6) . ?
C2 C3 1.497(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.375(7) . ?
C3 C7 1.393(7) . ?
C4 C5 1.380(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.329(9) . ?
C5 H5 0.9500 . ?
C6 N1 1.325(9) . ?
C6 C7 1.378(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O2B Na1 2.899(16) 4_665 ?
O3P1 Na1 2.971(17) 1_655 ?
O5WA N3H 1.69(2) . ?
O5WB Na1 2.42(2) . ?
Na1 Na1 2.74(3) 3_667 ?

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
O1B Mo1 O1A 105.19(19) . . ?
O1B Mo1 O1MN 101.90(17) . . ?
O1A Mo1 O1MN 102.46(17) . . ?
O1B Mo1 O12 94.36(17) . . ?
O1A Mo1 O12 94.73(17) . . ?
O1MN Mo1 O12 152.18(14) . . ?
O1B Mo1 O2P2 90.65(16) . . ?
O1A Mo1 O2P2 160.10(15) . . ?
O1MN Mo1 O2P2 85.55(13) . . ?
O12 Mo1 O2P2 71.71(13) . . ?
O1B Mo1 O2P1 158.68(16) . . ?
O1A Mo1 O2P1 92.14(15) . . ?
O1MN Mo1 O2P1 85.99(13) . . ?
O12 Mo1 O2P1 71.51(13) . . ?
O2P2 Mo1 O2P1 70.03(11) . . ?
O1B Mo1 Mo2 112.96(13) . . ?
O1A Mo1 Mo2 113.06(13) . . ?
O1MN Mo1 Mo2 119.63(10) . . ?
O12 Mo1 Mo2 32.56(10) . . ?
O2P2 Mo1 Mo2 48.22(8) . . ?
O2P1 Mo1 Mo2 47.24(8) . . ?
O2A Mo2 O2B 104.76(19) . . ?
O2A Mo2 O12 102.80(17) . . ?
O2B Mo2 O12 102.63(19) . . ?
O2A Mo2 O1C 100.07(16) . . ?
O2B Mo2 O1C 98.26(17) . . ?
O12 Mo2 O1C 143.71(14) . . ?
O2A Mo2 O2P1 91.98(15) . . ?
O2B Mo2 O2P1 163.23(15) . . ?
O12 Mo2 O2P1 73.97(14) . . ?
O1C Mo2 O2P1 77.46(12) . . ?
O2A Mo2 O2P2 160.59(15) . . ?
O2B Mo2 O2P2 94.63(15) . . ?
O12 Mo2 O2P2 73.11(13) . . ?
O1C Mo2 O2P2 75.93(12) . . ?
O2P1 Mo2 O2P2 68.62(11) . . ?
O2A Mo2 Mo1 119.89(13) . . ?
O2B Mo2 Mo1 121.93(14) . . ?
O12 Mo2 Mo1 36.18(11) . . ?
O1C Mo2 Mo1 107.58(9) . . ?
O2P1 Mo2 Mo1 46.71(8) . . ?
O2P2 Mo2 Mo1 46.55(8) . . ?
O1MN Mn1 O1MN 180.0 3_757 . ?
O1MN Mn1 O1P2 88.32(13) 3_757 4_666 ?
O1MN Mn1 O1P2 91.68(13) . 4_666 ?
O1MN Mn1 O1P2 91.68(13) 3_757 2_646 ?
O1MN Mn1 O1P2 88.32(13) . 2_646 ?
O1P2 Mn1 O1P2 180.0 4_666 2_646 ?
O1MN Mn1 O1P1 87.93(13) 3_757 2_646 ?
O1MN Mn1 O1P1 92.07(13) . 2_646 ?
O1P2 Mn1 O1P1 91.12(12) 4_666 2_646 ?
O1P2 Mn1 O1P1 88.88(12) 2_646 2_646 ?
O1MN Mn1 O1P1 92.07(13) 3_757 4_666 ?
O1MN Mn1 O1P1 87.93(13) . 4_666 ?
O1P2 Mn1 O1P1 88.88(12) 4_666 4_666 ?
O1P2 Mn1 O1P1 91.12(12) 2_646 4_666 ?
O1P1 Mn1 O1P1 180.00(10) 2_646 4_666 ?
O3P1 P1 O1P1 114.05(19) . 4_666 ?
O3P1 P1 O2P1 110.46(19) . . ?
O1P1 P1 O2P1 112.38(18) 4_666 . ?
O3P1 P1 C1 108.63(19) . . ?
O1P1 P1 C1 110.70(19) 4_666 . ?
O2P1 P1 C1 99.62(19) . . ?
O3P2 P2 O1P2 112.2(2) . 2_646 ?
O3P2 P2 O2P2 111.2(2) . . ?
O1P2 P2 O2P2 111.71(18) 2_646 . ?
O3P2 P2 C1 111.2(2) . . ?
O1P2 P2 C1 110.62(19) 2_646 . ?
O2P2 P2 C1 99.29(19) . . ?
O1C C1 C2 105.1(3) . . ?
O1C C1 P2 103.4(3) . . ?
C2 C1 P2 116.8(3) . . ?
O1C C1 P1 103.2(3) . . ?
C2 C1 P1 115.4(3) . . ?
P2 C1 P1 111.1(2) . . ?
C3 C2 C1 116.7(4) . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 C7 117.3(5) . . ?
C4 C3 C2 122.2(5) . . ?
C7 C3 C2 120.3(5) . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 121.8(6) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N1 C6 C7 122.1(6) . . ?
N1 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C3 119.5(6) . . ?
C6 C7 H7 120.2 . . ?
C3 C7 H7 120.2 . . ?
C6 N1 C5 119.2(5) . . ?
Mo2 O2B Na1 149.2(4) . 4_665 ?
Mo2 O12 Mo1 111.26(17) . . ?
Mo1 O1MN Mn1 150.90(18) . . ?
C1 O1C Mo2 121.0(2) . . ?
P1 O1P1 Mn1 126.23(19) 4_565 2_656 ?
P1 O2P1 Mo1 129.93(18) . . ?
P1 O2P1 Mo2 113.12(16) . . ?
Mo1 O2P1 Mo2 86.05(12) . . ?
P1 O3P1 Na1 145.3(4) . 1_655 ?
P2 O1P2 Mn1 130.06(19) 2_656 2_656 ?
P2 O2P2 Mo1 129.24(18) . . ?
P2 O2P2 Mo2 113.58(17) . . ?
Mo1 O2P2 Mo2 85.22(11) . . ?
Na1 Na1 O2B 85.9(7) 3_667 4_566 ?
Na1 Na1 O3P1 136.6(10) 3_667 1_455 ?
O2B Na1 O3P1 116.7(5) 4_566 1_455 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3P2 P2 C1 O1C 70.9(3) . . . . ?
O1P2 P2 C1 O1C -163.7(2) 2_646 . . . ?
O2P2 P2 C1 O1C -46.2(3) . . . . ?
O3P2 P2 C1 C2 -43.9(4) . . . . ?
O1P2 P2 C1 C2 81.5(3) 2_646 . . . ?
O2P2 P2 C1 C2 -161.0(3) . . . . ?
O3P2 P2 C1 P1 -179.0(2) . . . . ?
O1P2 P2 C1 P1 -53.7(3) 2_646 . . . ?
O2P2 P2 C1 P1 63.8(3) . . . . ?
O3P1 P1 C1 O1C -68.5(3) . . . . ?
O1P1 P1 C1 O1C 165.6(3) 4_666 . . . ?
O2P1 P1 C1 O1C 47.1(3) . . . . ?
O3P1 P1 C1 C2 45.5(4) . . . . ?
O1P1 P1 C1 C2 -80.5(3) 4_666 . . . ?
O2P1 P1 C1 C2 161.0(3) . . . . ?
O3P1 P1 C1 P2 -178.7(2) . . . . ?
O1P1 P1 C1 P2 55.3(3) 4_666 . . . ?
O2P1 P1 C1 P2 -63.1(2) . . . . ?
O1C C1 C2 C3 -177.3(4) . . . . ?
P2 C1 C2 C3 -63.4(5) . . . . ?
P1 C1 C2 C3 69.8(5) . . . . ?
C1 C2 C3 C4 -90.3(6) . . . . ?
C1 C2 C3 C7 94.4(5) . . . . ?
C7 C3 C4 C5 -1.0(8) . . . . ?
C2 C3 C4 C5 -176.4(5) . . . . ?
C3 C4 C5 N1 1.9(9) . . . . ?
N1 C6 C7 C3 -1.1(9) . . . . ?
C4 C3 C7 C6 0.6(8) . . . . ?
C2 C3 C7 C6 176.1(5) . . . . ?
C7 C6 N1 C5 2.0(9) . . . . ?
C4 C5 N1 C6 -2.4(9) . . . . ?
O2A Mo2 O2B Na1 -94.5(8) . . . 4_665 ?
O12 Mo2 O2B Na1 12.6(8) . . . 4_665 ?
O1C Mo2 O2B Na1 162.8(7) . . . 4_665 ?
O2P1 Mo2 O2B Na1 88.9(9) . . . 4_665 ?
O2P2 Mo2 O2B Na1 86.3(7) . . . 4_665 ?
Mo1 Mo2 O2B Na1 46.0(8) . . . 4_665 ?
O2A Mo2 O12 Mo1 -123.7(2) . . . . ?
O2B Mo2 O12 Mo1 127.7(2) . . . . ?
O1C Mo2 O12 Mo1 4.1(4) . . . . ?
O2P1 Mo2 O12 Mo1 -35.33(17) . . . . ?
O2P2 Mo2 O12 Mo1 36.65(16) . . . . ?
O1B Mo1 O1MN Mn1 123.9(4) . . . . ?
O1A Mo1 O1MN Mn1 -127.4(4) . . . . ?
O12 Mo1 O1MN Mn1 -0.6(6) . . . . ?
O2P2 Mo1 O1MN Mn1 34.2(4) . . . . ?
O2P1 Mo1 O1MN Mn1 -36.1(4) . . . . ?
Mo2 Mo1 O1MN Mn1 -1.4(5) . . . . ?
C2 C1 O1C Mo2 -177.5(3) . . . . ?
P2 C1 O1C Mo2 59.5(3) . . . . ?
P1 C1 O1C Mo2 -56.3(3) . . . . ?
O3P1 P1 O2P1 Mo1 -167.0(2) . . . . ?
O1P1 P1 O2P1 Mo1 -38.3(3) 4_666 . . . ?
C1 P1 O2P1 Mo1 78.9(2) . . . . ?
O3P1 P1 O2P1 Mo2 88.0(2) . . . . ?
O1P1 P1 O2P1 Mo2 -143.39(17) 4_666 . . . ?
C1 P1 O2P1 Mo2 -26.2(2) . . . . ?
O1P1 P1 O3P1 Na1 82.5(6) 4_666 . . 1_655 ?
O2P1 P1 O3P1 Na1 -149.8(6) . . . 1_655 ?
C1 P1 O3P1 Na1 -41.5(7) . . . 1_655 ?
O3P2 P2 O2P2 Mo1 162.3(2) . . . . ?
O1P2 P2 O2P2 Mo1 36.1(3) 2_646 . . . ?
C1 P2 O2P2 Mo1 -80.6(2) . . . . ?
O3P2 P2 O2P2 Mo2 -93.8(2) . . . . ?
O1P2 P2 O2P2 Mo2 139.95(17) 2_646 . . . ?
C1 P2 O2P2 Mo2 23.3(2) . . . . ?

_refine_diff_density_max         1.733
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.160



####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2345426'
loop_
_audit_author_name
_audit_author_address
'Abhishek Banerjee'
;Visvesvaraya National Institute of Technology
India
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-07-12 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            'C14 H54 Cr Mo4 N7 O36 P4'
_chemical_formula_weight         1456.28

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.494(2)
_cell_length_b                   10.9438(18)
_cell_length_c                   16.817(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.339(4)
_cell_angle_gamma                90
_cell_volume                     2269.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      5.783
_cell_measurement_theta_max      56.798

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_F_000             1454
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.562
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32489
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.455
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5673
_reflns_number_gt                5043
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0528P)²+4.6201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5673
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_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 0.85863(2) 0.84238(3) 0.82666(2) 0.02023(9) Uani 1 1 d . . . . .
Mo2 Mo 1.04897(2) 0.76728(3) 0.72863(2) 0.02065(9) Uani 1 1 d . . . . .
Cr1 Cr 1.000000 1.000000 1.000000 0.01254(14) Uani 1 2 d S . P . .
P1 P 1.12417(6) 0.78242(7) 0.92762(5) 0.01603(16) Uani 1 1 d . . . . .
P2 P 1.09822(6) 1.02079(7) 0.83709(5) 0.01473(15) Uani 1 1 d . . . . .
C1 C 1.1884(2) 0.8881(3) 0.86437(18) 0.0159(6) Uani 1 1 d . . . . .
C2 C 1.3091(2) 0.9140(3) 0.89412(19) 0.0205(6) Uani 1 1 d . . . . .
H2A H 1.346234 0.836297 0.903722 0.025 Uiso 1 1 calc R U . . .
H2B H 1.338318 0.954529 0.851031 0.025 Uiso 1 1 calc R U . . .
C3 C 1.3364(2) 0.9903(3) 0.9689(2) 0.0209(6) Uani 1 1 d . . . . .
C4 C 1.3406(3) 1.1162(4) 0.9632(2) 0.0332(8) Uani 1 1 d . . . . .
H4 H 1.321083 1.154260 0.913526 0.040 Uiso 1 1 calc R U . . .
C5 C 1.3734(4) 1.1845(4) 1.0306(3) 0.0455(11) Uani 1 1 d . . . . .
H5 H 1.376197 1.269211 1.026766 0.055 Uiso 1 1 calc R U . . .
C6 C 1.3952(3) 1.0097(5) 1.1106(2) 0.0425(11) Uani 1 1 d . . . . .
H6 H 1.412203 0.974635 1.161426 0.051 Uiso 1 1 calc R U . . .
C7 C 1.3638(3) 0.9367(4) 1.0444(2) 0.0333(8) Uani 1 1 d . . . . .
H7 H 1.360905 0.852239 1.050036 0.040 Uiso 1 1 calc R U . . .
N1 N 1.4014(3) 1.1302(4) 1.1023(2) 0.0425(9) Uani 1 1 d . . . . .
O1A O 0.7631(2) 0.9364(3) 0.77139(17) 0.0362(7) Uani 1 1 d . . . . .
O1B O 0.7853(2) 0.7199(3) 0.8521(2) 0.0391(7) Uani 1 1 d . . . . .
O2A O 1.0814(2) 0.6162(2) 0.71998(17) 0.0307(6) Uani 1 1 d . . . . .
O2B O 1.0609(2) 0.8298(3) 0.63673(16) 0.0338(6) Uani 1 1 d . . . . .
O1CR O 0.89175(18) 0.9252(2) 0.91903(13) 0.0197(4) Uani 1 1 d . . . . .
O12 O 0.9006(2) 0.7605(3) 0.72739(16) 0.0296(6) Uani 1 1 d . . . . .
O1P1 O 1.1998(2) 0.6783(2) 0.95341(16) 0.0287(6) Uani 1 1 d . . . . .
O2P1 O 1.09284(18) 0.8525(2) 0.99900(13) 0.0177(4) Uani 1 1 d . . . . .
O3P1 O 1.02387(19) 0.7409(2) 0.86613(15) 0.0216(5) Uani 1 1 d . . . . .
O1P2 O 1.06634(18) 1.0769(2) 0.91277(13) 0.0172(4) Uani 1 1 d . . . . .
O2P2 O 1.00066(18) 0.9536(2) 0.78518(13) 0.0196(5) Uani 1 1 d . . . . .
O3P2 O 1.1490(2) 1.1114(2) 0.78789(14) 0.0242(5) Uani 1 1 d . . . . .
O1C O 1.18555(18) 0.8239(2) 0.78957(14) 0.0205(5) Uani 1 1 d . . . . .
O1W O 1.4932(3) 1.2034(3) 1.25522(18) 0.0453(8) Uani 1 1 d . . . . .
O2W O 0.8248(3) 1.1810(4) 0.8315(2) 0.0557(9) Uani 1 1 d . . . . .
O3W O 0.9870(4) 0.4784(3) 0.8701(3) 0.0661(11) Uani 1 1 d . . . . .
O4W O 1.1399(4) 1.3287(4) 0.9611(3) 0.0654(11) Uani 1 1 d . . . . .
O5W O 1.2424(4) 1.0144(4) 0.6618(2) 0.0664(11) Uani 1 1 d . . . . .
N1H N 1.4252(6) 1.4225(5) 1.1340(3) 0.0816(19) Uani 1 1 d . . . . .
N2H N 1.2232(7) 0.5491(12) 1.0917(4) 0.161(5) Uani 1 1 d . . . . .
N3H N 1.5705(13) 1.4118(15) 1.0120(9) 0.226(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1B 1.717(3) . ?
Mo1 O1A 1.728(3) . ?
Mo1 O1CR 1.788(2) . ?
Mo1 O12 2.037(3) . ?
Mo1 O3P1 2.344(2) . ?
Mo1 O2P2 2.349(2) . ?
Mo1 Mo2 3.2126(6) . ?
Mo2 O2A 1.714(3) . ?
Mo2 O2B 1.719(3) . ?
Mo2 O12 1.852(3) . ?
Mo2 O1C 1.944(2) . ?
Mo2 O2P2 2.369(2) . ?
Mo2 O3P1 2.401(2) . ?
Cr1 O1CR 1.938(2) 3_777 ?
Cr1 O1CR 1.938(2) . ?
Cr1 O1P2 1.985(2) . ?
Cr1 O1P2 1.985(2) 3_777 ?
Cr1 O2P1 1.990(2) 3_777 ?
Cr1 O2P1 1.990(2) . ?
P1 O1P1 1.499(2) . ?
P1 O2P1 1.528(2) . ?
P1 O3P1 1.558(3) . ?
P1 C1 1.841(3) . ?
P2 O3P2 1.497(2) . ?
P2 O1P2 1.523(2) . ?
P2 O2P2 1.563(2) . ?
P2 C1 1.850(3) . ?
C1 O1C 1.436(4) . ?
C1 C2 1.536(4) . ?
C2 C3 1.502(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.383(5) . ?
C3 C7 1.389(5) . ?
C4 C5 1.364(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.339(7) . ?
C5 H5 0.9300 . ?
C6 N1 1.329(7) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B Mo1 O1A 104.42(15) . . ?
O1B Mo1 O1CR 103.71(13) . . ?
O1A Mo1 O1CR 101.99(12) . . ?
O1B Mo1 O12 94.55(13) . . ?
O1A Mo1 O12 93.91(12) . . ?
O1CR Mo1 O12 151.76(10) . . ?
O1B Mo1 O3P1 92.33(12) . . ?
O1A Mo1 O3P1 159.10(12) . . ?
O1CR Mo1 O3P1 85.70(9) . . ?
O12 Mo1 O3P1 72.04(10) . . ?
O1B Mo1 O2P2 159.72(12) . . ?
O1A Mo1 O2P2 91.18(12) . . ?
O1CR Mo1 O2P2 85.18(9) . . ?
O12 Mo1 O2P2 71.17(9) . . ?
O3P1 Mo1 O2P2 69.91(8) . . ?
O1B Mo1 Mo2 113.42(10) . . ?
O1A Mo1 Mo2 112.36(10) . . ?
O1CR Mo1 Mo2 119.29(7) . . ?
O12 Mo1 Mo2 32.49(7) . . ?
O3P1 Mo1 Mo2 48.14(6) . . ?
O2P2 Mo1 Mo2 47.35(6) . . ?
O2A Mo2 O2B 104.56(14) . . ?
O2A Mo2 O12 102.14(13) . . ?
O2B Mo2 O12 103.79(13) . . ?
O2A Mo2 O1C 98.81(11) . . ?
O2B Mo2 O1C 98.64(12) . . ?
O12 Mo2 O1C 144.11(10) . . ?
O2A Mo2 O2P2 160.63(11) . . ?
O2B Mo2 O2P2 94.77(11) . . ?
O12 Mo2 O2P2 73.69(10) . . ?
O1C Mo2 O2P2 76.87(9) . . ?
O2A Mo2 O3P1 92.02(11) . . ?
O2B Mo2 O3P1 163.33(11) . . ?
O12 Mo2 O3P1 73.69(10) . . ?
O1C Mo2 O3P1 76.78(9) . . ?
O2P2 Mo2 O3P1 68.62(8) . . ?
O2A Mo2 Mo1 119.68(10) . . ?
O2B Mo2 Mo1 122.62(10) . . ?
O12 Mo2 Mo1 36.20(8) . . ?
O1C Mo2 Mo1 107.91(6) . . ?
O2P2 Mo2 Mo1 46.83(6) . . ?
O3P1 Mo2 Mo1 46.63(6) . . ?
O1CR Cr1 O1CR 180.0 3_777 . ?
O1CR Cr1 O1P2 90.71(9) 3_777 . ?
O1CR Cr1 O1P2 89.29(9) . . ?
O1CR Cr1 O1P2 89.29(9) 3_777 3_777 ?
O1CR Cr1 O1P2 90.71(9) . 3_777 ?
O1P2 Cr1 O1P2 180.0 . 3_777 ?
O1CR Cr1 O2P1 89.57(10) 3_777 3_777 ?
O1CR Cr1 O2P1 90.43(10) . 3_777 ?
O1P2 Cr1 O2P1 88.62(9) . 3_777 ?
O1P2 Cr1 O2P1 91.38(9) 3_777 3_777 ?
O1CR Cr1 O2P1 90.43(10) 3_777 . ?
O1CR Cr1 O2P1 89.57(10) . . ?
O1P2 Cr1 O2P1 91.38(9) . . ?
O1P2 Cr1 O2P1 88.62(9) 3_777 . ?
O2P1 Cr1 O2P1 180.00(7) 3_777 . ?
O1P1 P1 O2P1 112.59(14) . . ?
O1P1 P1 O3P1 111.83(15) . . ?
O2P1 P1 O3P1 112.76(13) . . ?
O1P1 P1 C1 109.33(15) . . ?
O2P1 P1 C1 109.28(13) . . ?
O3P1 P1 C1 100.31(14) . . ?
O3P2 P2 O1P2 112.73(13) . . ?
O3P2 P2 O2P2 111.40(14) . . ?
O1P2 P2 O2P2 111.74(13) . . ?
O3P2 P2 C1 111.19(14) . . ?
O1P2 P2 C1 109.93(13) . . ?
O2P2 P2 C1 99.07(13) . . ?
O1C C1 C2 105.0(2) . . ?
O1C C1 P1 104.4(2) . . ?
C2 C1 P1 115.1(2) . . ?
O1C C1 P2 103.8(2) . . ?
C2 C1 P2 117.5(2) . . ?
P1 C1 P2 109.34(15) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 C7 118.6(3) . . ?
C4 C3 C2 120.1(3) . . ?
C7 C3 C2 121.3(3) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 120.3(4) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N1 C6 C7 120.4(4) . . ?
N1 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C3 119.3(4) . . ?
C6 C7 H7 120.4 . . ?
C3 C7 H7 120.4 . . ?
C6 N1 C5 121.6(4) . . ?
Mo1 O1CR Cr1 149.46(13) . . ?
Mo2 O12 Mo1 111.31(12) . . ?
P1 O2P1 Cr1 129.63(13) . . ?
P1 O3P1 Mo1 128.80(13) . . ?
P1 O3P1 Mo2 112.80(12) . . ?
Mo1 O3P1 Mo2 85.23(8) . . ?
P2 O1P2 Cr1 130.04(13) . . ?
P2 O2P2 Mo1 129.50(13) . . ?
P2 O2P2 Mo2 113.74(12) . . ?
Mo1 O2P2 Mo2 85.82(8) . . ?
C1 O1C Mo2 120.85(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1P1 P1 C1 O1C 72.5(2) . . . . ?
O2P1 P1 C1 O1C -163.89(18) . . . . ?
O3P1 P1 C1 O1C -45.2(2) . . . . ?
O1P1 P1 C1 C2 -42.1(3) . . . . ?
O2P1 P1 C1 C2 81.5(2) . . . . ?
O3P1 P1 C1 C2 -159.8(2) . . . . ?
O1P1 P1 C1 P2 -176.97(15) . . . . ?
O2P1 P1 C1 P2 -53.34(18) . . . . ?
O3P1 P1 C1 P2 65.37(17) . . . . ?
O3P2 P2 C1 O1C -71.0(2) . . . . ?
O1P2 P2 C1 O1C 163.42(18) . . . . ?
O2P2 P2 C1 O1C 46.2(2) . . . . ?
O3P2 P2 C1 C2 44.4(3) . . . . ?
O1P2 P2 C1 C2 -81.2(2) . . . . ?
O2P2 P2 C1 C2 161.7(2) . . . . ?
O3P2 P2 C1 P1 178.06(14) . . . . ?
O1P2 P2 C1 P1 52.51(18) . . . . ?
O2P2 P2 C1 P1 -64.68(17) . . . . ?
O1C C1 C2 C3 175.1(3) . . . . ?
P1 C1 C2 C3 -70.7(3) . . . . ?
P2 C1 C2 C3 60.4(4) . . . . ?
C1 C2 C3 C4 -88.6(4) . . . . ?
C1 C2 C3 C7 95.1(4) . . . . ?
C7 C3 C4 C5 1.4(6) . . . . ?
C2 C3 C4 C5 -175.0(4) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
N1 C6 C7 C3 -1.4(6) . . . . ?
C4 C3 C7 C6 -0.7(6) . . . . ?
C2 C3 C7 C6 175.7(3) . . . . ?
C7 C6 N1 C5 2.8(7) . . . . ?
C4 C5 N1 C6 -2.1(7) . . . . ?
O1B Mo1 O1CR Cr1 126.1(3) . . . . ?
O1A Mo1 O1CR Cr1 -125.6(3) . . . . ?
O12 Mo1 O1CR Cr1 -2.7(4) . . . . ?
O3P1 Mo1 O1CR Cr1 34.7(3) . . . . ?
O2P2 Mo1 O1CR Cr1 -35.4(3) . . . . ?
Mo2 Mo1 O1CR Cr1 -1.2(3) . . . . ?
O2A Mo2 O12 Mo1 124.30(15) . . . . ?
O2B Mo2 O12 Mo1 -127.18(15) . . . . ?
O1C Mo2 O12 Mo1 -0.1(3) . . . . ?
O2P2 Mo2 O12 Mo1 -36.18(12) . . . . ?
O3P1 Mo2 O12 Mo1 35.75(12) . . . . ?
O1P1 P1 O2P1 Cr1 177.75(17) . . . . ?
O3P1 P1 O2P1 Cr1 -54.6(2) . . . . ?
C1 P1 O2P1 Cr1 56.1(2) . . . . ?
O1P1 P1 O3P1 Mo1 163.72(16) . . . . ?
O2P1 P1 O3P1 Mo1 35.6(2) . . . . ?
C1 P1 O3P1 Mo1 -80.47(18) . . . . ?
O1P1 P1 O3P1 Mo2 -93.43(15) . . . . ?
O2P1 P1 O3P1 Mo2 138.49(12) . . . . ?
C1 P1 O3P1 Mo2 22.37(15) . . . . ?
O3P2 P2 O1P2 Cr1 -178.48(16) . . . . ?
O2P2 P2 O1P2 Cr1 55.2(2) . . . . ?
C1 P2 O1P2 Cr1 -53.8(2) . . . . ?
O3P2 P2 O2P2 Mo1 -162.07(15) . . . . ?
O1P2 P2 O2P2 Mo1 -35.0(2) . . . . ?
C1 P2 O2P2 Mo1 80.81(17) . . . . ?
O3P2 P2 O2P2 Mo2 92.90(15) . . . . ?
O1P2 P2 O2P2 Mo2 -140.02(12) . . . . ?
C1 P2 O2P2 Mo2 -24.22(15) . . . . ?
C2 C1 O1C Mo2 178.7(2) . . . . ?
P1 C1 O1C Mo2 57.2(2) . . . . ?
P2 C1 O1C Mo2 -57.3(2) . . . . ?

_refine_diff_density_max         1.294
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.218



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2345427'
loop_
_audit_author_name
_audit_author_address
'Abhishek Banerjee'
;Visvesvaraya National Institute of Technology
India
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-07-12 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            'C14 H52 Mo4 N7 Na2 O36 P4 V'
_chemical_formula_weight         1499.18

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3234(7)
_cell_length_b                   10.5882(6)
_cell_length_c                   17.3903(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.099(2)
_cell_angle_gamma                90
_cell_volume                     2240.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      5.397
_cell_measurement_theta_max      50.585

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.569
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44432
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.550
_diffrn_reflns_theta_max         26.118
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             3927
_reflns_number_gt                2982
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0805P)²+22.1208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3927
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Mo1 Mo 0.35298(5) 0.81559(7) 0.84253(4) 0.0276(2) Uani 1 1 d . . . . .
Mo2 Mo 0.54120(6) 0.72018(7) 0.74819(4) 0.0257(2) Uani 1 1 d . . . . .
V1 V 0.500000 1.000000 1.000000 0.0165(4) Uani 1 2 d S . P . .
P1 P 0.59456(15) 0.99113(18) 0.83800(11) 0.0182(4) Uani 1 1 d . . . . .
P2 P 0.62122(16) 0.75800(18) 0.93938(11) 0.0191(4) Uani 1 1 d . . . . .
C1 C 0.6856(6) 0.8570(7) 0.8717(4) 0.0198(16) Uani 1 1 d . . . . .
C2 C 0.8075(6) 0.8879(8) 0.8968(5) 0.0251(18) Uani 1 1 d . . . . .
H2A H 0.846263 0.809438 0.910840 0.030 Uiso 1 1 calc R U . . .
H2B H 0.835654 0.922015 0.852040 0.030 Uiso 1 1 calc R U . . .
C3 C 0.8355(6) 0.9789(8) 0.9633(4) 0.0236(18) Uani 1 1 d . . . . .
C4 C 0.8421(7) 1.1061(8) 0.9497(5) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.823582 1.137082 0.899346 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8756(8) 1.1872(9) 1.0095(6) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.880446 1.273185 0.999518 0.056 Uiso 1 1 calc R U . . .
C6 C 0.8961(7) 1.0231(10) 1.0984(5) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.915222 0.995380 1.149523 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8621(7) 0.9376(8) 1.0398(5) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.856891 0.852267 1.051429 0.041 Uiso 1 1 calc R U . . .
N1 N 0.9016(6) 1.1444(8) 1.0820(5) 0.0375(19) Uani 1 1 d . . . . .
O1A O 0.2829(5) 0.6934(6) 0.8774(4) 0.0451(17) Uani 1 1 d . . . . .
O1B O 0.2541(5) 0.9017(7) 0.7853(3) 0.0427(16) Uani 1 1 d . . . . .
O2A O 0.5725(5) 0.5638(6) 0.7422(4) 0.0380(15) Uani 1 1 d . . . . .
O2B O 0.5454(5) 0.7790(6) 0.6578(3) 0.0389(15) Uani 1 1 d . . . . .
O12 O 0.3906(5) 0.7150(6) 0.7501(4) 0.0393(16) Uani 1 1 d . . . . .
O1V1 O 0.3874(4) 0.9154(5) 0.9262(3) 0.0234(12) Uani 1 1 d . . . . .
O1C O 0.6812(4) 0.7789(5) 0.8034(3) 0.0232(12) Uani 1 1 d . . . . .
O1P1 O 0.4934(4) 0.9171(5) 0.7946(3) 0.0232(12) Uani 1 1 d . . . . .
O2P1 O 0.5665(4) 1.0630(5) 0.9081(3) 0.0198(11) Uani 1 1 d . . . . .
O3P1 O 0.6451(4) 1.0736(5) 0.7828(3) 0.0289(13) Uani 1 1 d . . . . .
O1P2 O 0.5185(4) 0.7100(5) 0.8829(3) 0.0244(12) Uani 1 1 d . . . . .
O2P2 O 0.5896(4) 0.8398(5) 1.0045(3) 0.0213(11) Uani 1 1 d . . . . .
O3P2 O 0.6965(5) 0.6530(5) 0.9688(3) 0.0306(13) Uani 1 1 d . . . . .
O1W O 0.1691(6) 0.6757(7) 0.6760(4) 0.062(2) Uani 1 1 d . . . . .
O2W O 0.0885(8) 0.9487(8) 0.6486(6) 0.085(3) Uani 1 1 d . . . . .
O3W O 0.8244(7) 0.5693(10) 1.1133(5) 0.083(3) Uani 1 1 d . . . . .
O4W O 0.3920(14) 0.5900(17) 1.0124(10) 0.168(6) Uiso 1 1 d . . . . .
O5W O 0.358(2) 0.680(2) 1.0598(14) 0.228(9) Uiso 1 1 d . . . . .
N1H N 0.7090(7) 0.9971(8) 0.6408(4) 0.044(2) Uani 1 1 d . . . . .
N2H N 0.9580(10) 1.3103(16) 1.1975(8) 0.135(7) Uani 1 1 d . . . . .
N3H N 0.6301(10) 1.3227(11) 0.8128(7) 0.081(3) Uiso 1 1 d . . . . .
Na1 Na 1.000000 1.500000 1.000000 0.0166(9) Uani 1 2 d S . P . .
Na2 Na 0.5011(6) 0.7233(6) 1.1013(4) 0.1023(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1B 1.709(6) . ?
Mo1 O1A 1.718(6) . ?
Mo1 O1V1 1.793(5) . ?
Mo1 O12 2.042(6) . ?
Mo1 O1P1 2.303(5) . ?
Mo1 O1P2 2.335(5) . ?
Mo1 Mo2 3.2087(10) . ?
Mo2 O2B 1.699(6) . ?
Mo2 O2A 1.707(6) . ?
Mo2 O12 1.863(6) . ?
Mo2 O1C 1.940(5) . ?
Mo2 O1P1 2.344(5) . ?
Mo2 O1P2 2.405(5) . ?
V1 O1V1 1.953(5) 3_677 ?
V1 O1V1 1.953(5) . ?
V1 O2P2 2.019(5) . ?
V1 O2P2 2.019(5) 3_677 ?
V1 O2P1 2.021(5) 3_677 ?
V1 O2P1 2.021(5) . ?
V1 Na2 3.418(6) . ?
V1 Na2 3.418(6) 3_677 ?
P1 O3P1 1.503(6) . ?
P1 O2P1 1.523(5) . ?
P1 O1P1 1.562(5) . ?
P1 C1 1.847(8) . ?
P2 O3P2 1.486(6) . ?
P2 O2P2 1.524(5) . ?
P2 O1P2 1.560(6) . ?
P2 C1 1.846(8) . ?
P2 Na2 3.403(7) . ?
C1 O1C 1.442(9) . ?
C1 C2 1.532(10) . ?
C2 C3 1.503(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.372(12) . ?
C3 C7 1.389(11) . ?
C4 C5 1.361(13) . ?
C4 H4 0.9300 . ?
C5 N1 1.331(13) . ?
C5 H5 0.9300 . ?
C6 N1 1.320(13) . ?
C6 C7 1.379(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O2P1 Na2 2.408(8) 3_677 ?
O2P2 Na2 2.476(8) . ?
O1W Na2 2.504(10) 4_575 ?
O2W Na2 2.207(11) 4_575 ?
O4W O5W 1.36(2) . ?
O4W Na2 2.352(19) . ?
O5W Na2 1.85(2) . ?
N3H Na2 2.417(14) 3_677 ?

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
O1B Mo1 O1A 104.8(3) . . ?
O1B Mo1 O1V1 102.3(3) . . ?
O1A Mo1 O1V1 103.0(3) . . ?
O1B Mo1 O12 92.9(3) . . ?
O1A Mo1 O12 94.3(3) . . ?
O1V1 Mo1 O12 153.1(2) . . ?
O1B Mo1 O1P1 92.7(3) . . ?
O1A Mo1 O1P1 158.1(3) . . ?
O1V1 Mo1 O1P1 85.6(2) . . ?
O12 Mo1 O1P1 71.4(2) . . ?
O1B Mo1 O1P2 159.9(3) . . ?
O1A Mo1 O1P2 89.9(3) . . ?
O1V1 Mo1 O1P2 87.4(2) . . ?
O12 Mo1 O1P2 72.0(2) . . ?
O1P1 Mo1 O1P2 70.20(18) . . ?
O1B Mo1 Mo2 112.1(2) . . ?
O1A Mo1 Mo2 112.8(2) . . ?
O1V1 Mo1 Mo2 120.16(16) . . ?
O12 Mo1 Mo2 32.95(16) . . ?
O1P1 Mo1 Mo2 46.87(13) . . ?
O1P2 Mo1 Mo2 48.32(13) . . ?
O2B Mo2 O2A 105.0(3) . . ?
O2B Mo2 O12 101.8(3) . . ?
O2A Mo2 O12 102.0(3) . . ?
O2B Mo2 O1C 100.7(3) . . ?
O2A Mo2 O1C 98.6(3) . . ?
O12 Mo2 O1C 144.3(2) . . ?
O2B Mo2 O1P1 92.2(2) . . ?
O2A Mo2 O1P1 162.8(2) . . ?
O12 Mo2 O1P1 73.4(2) . . ?
O1C Mo2 O1P1 78.27(19) . . ?
O2B Mo2 O1P2 160.5(2) . . ?
O2A Mo2 O1P2 94.5(2) . . ?
O12 Mo2 O1P2 73.2(2) . . ?
O1C Mo2 O1P2 76.3(2) . . ?
O1P1 Mo2 O1P2 68.31(17) . . ?
O2B Mo2 Mo1 119.2(2) . . ?
O2A Mo2 Mo1 121.7(2) . . ?
O12 Mo2 Mo1 36.60(17) . . ?
O1C Mo2 Mo1 107.72(14) . . ?
O1P1 Mo2 Mo1 45.80(13) . . ?
O1P2 Mo2 Mo1 46.47(13) . . ?
O1V1 V1 O1V1 180.0 3_677 . ?
O1V1 V1 O2P2 91.9(2) 3_677 . ?
O1V1 V1 O2P2 88.1(2) . . ?
O1V1 V1 O2P2 88.1(2) 3_677 3_677 ?
O1V1 V1 O2P2 91.9(2) . 3_677 ?
O2P2 V1 O2P2 180.0 . 3_677 ?
O1V1 V1 O2P1 88.0(2) 3_677 3_677 ?
O1V1 V1 O2P1 92.0(2) . 3_677 ?
O2P2 V1 O2P1 88.8(2) . 3_677 ?
O2P2 V1 O2P1 91.2(2) 3_677 3_677 ?
O1V1 V1 O2P1 92.0(2) 3_677 . ?
O1V1 V1 O2P1 88.0(2) . . ?
O2P2 V1 O2P1 91.2(2) . . ?
O2P2 V1 O2P1 88.8(2) 3_677 . ?
O2P1 V1 O2P1 180.0 3_677 . ?
O1V1 V1 Na2 96.3(2) 3_677 . ?
O1V1 V1 Na2 83.7(2) . . ?
O2P2 V1 Na2 45.76(18) . . ?
O2P2 V1 Na2 134.24(18) 3_677 . ?
O2P1 V1 Na2 43.82(18) 3_677 . ?
O2P1 V1 Na2 136.18(18) . . ?
O1V1 V1 Na2 83.7(2) 3_677 3_677 ?
O1V1 V1 Na2 96.3(2) . 3_677 ?
O2P2 V1 Na2 134.24(18) . 3_677 ?
O2P2 V1 Na2 45.76(18) 3_677 3_677 ?
O2P1 V1 Na2 136.18(18) 3_677 3_677 ?
O2P1 V1 Na2 43.82(18) . 3_677 ?
Na2 V1 Na2 180.0 . 3_677 ?
O3P1 P1 O2P1 113.0(3) . . ?
O3P1 P1 O1P1 111.3(3) . . ?
O2P1 P1 O1P1 111.9(3) . . ?
O3P1 P1 C1 110.9(3) . . ?
O2P1 P1 C1 109.5(3) . . ?
O1P1 P1 C1 99.5(3) . . ?
O3P2 P2 O2P2 112.9(3) . . ?
O3P2 P2 O1P2 111.9(3) . . ?
O2P2 P2 O1P2 112.1(3) . . ?
O3P2 P2 C1 109.6(3) . . ?
O2P2 P2 C1 109.7(3) . . ?
O1P2 P2 C1 99.9(3) . . ?
O3P2 P2 Na2 88.0(2) . . ?
O2P2 P2 Na2 41.5(2) . . ?
O1P2 P2 Na2 94.0(2) . . ?
C1 P2 Na2 151.2(3) . . ?
O1C C1 C2 105.3(6) . . ?
O1C C1 P2 103.6(5) . . ?
C2 C1 P2 116.2(5) . . ?
O1C C1 P1 103.8(5) . . ?
C2 C1 P1 116.5(5) . . ?
P2 C1 P1 109.8(4) . . ?
C3 C2 C1 116.8(6) . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 C7 117.5(8) . . ?
C4 C3 C2 120.6(7) . . ?
C7 C3 C2 121.7(8) . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 120.4(9) . . ?
N1 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N1 C6 C7 119.9(9) . . ?
N1 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C3 120.0(9) . . ?
C6 C7 H7 120.0 . . ?
C3 C7 H7 120.0 . . ?
C6 N1 C5 121.6(8) . . ?
Mo2 O12 Mo1 110.4(3) . . ?
Mo1 O1V1 V1 148.9(3) . . ?
C1 O1C Mo2 120.4(4) . . ?
P1 O1P1 Mo1 130.3(3) . . ?
P1 O1P1 Mo2 112.8(3) . . ?
Mo1 O1P1 Mo2 87.33(18) . . ?
P1 O2P1 V1 129.8(3) . . ?
P1 O2P1 Na2 122.3(3) . 3_677 ?
V1 O2P1 Na2 100.7(2) . 3_677 ?
P2 O1P2 Mo1 128.1(3) . . ?
P2 O1P2 Mo2 113.0(3) . . ?
Mo1 O1P2 Mo2 85.21(18) . . ?
P2 O2P2 V1 130.6(3) . . ?
P2 O2P2 Na2 114.5(3) . . ?
V1 O2P2 Na2 98.5(2) . . ?
O5W O4W Na2 51.9(13) . . ?
O4W O5W Na2 92.7(17) . . ?
O5W Na2 O2W 108.5(8) . 4_676 ?
O5W Na2 O4W 35.4(8) . . ?
O2W Na2 O4W 86.8(6) 4_676 . ?
O5W Na2 O2P1 84.9(8) . 3_677 ?
O2W Na2 O2P1 160.7(4) 4_676 3_677 ?
O4W Na2 O2P1 111.3(5) . 3_677 ?
O5W Na2 N3H 60.2(8) . 3_677 ?
O2W Na2 N3H 86.5(4) 4_676 3_677 ?
O4W Na2 N3H 85.2(6) . 3_677 ?
O2P1 Na2 N3H 88.5(4) 3_677 3_677 ?
O5W Na2 O2P2 110.7(8) . . ?
O2W Na2 O2P2 115.0(4) 4_676 . ?
O4W Na2 O2P2 96.8(5) . . ?
O2P1 Na2 O2P2 70.7(2) 3_677 . ?
N3H Na2 O2P2 158.5(4) 3_677 . ?
O5W Na2 O1W 165.0(9) . 4_676 ?
O2W Na2 O1W 81.0(4) 4_676 4_676 ?
O4W Na2 O1W 159.6(6) . 4_676 ?
O2P1 Na2 O1W 83.2(3) 3_677 4_676 ?
N3H Na2 O1W 110.2(4) 3_677 4_676 ?
O2P2 Na2 O1W 73.9(3) . 4_676 ?
O5W Na2 P2 102.4(8) . . ?
O2W Na2 P2 98.4(3) 4_676 . ?
O4W Na2 P2 78.4(5) . . ?
O2P1 Na2 P2 91.9(2) 3_677 . ?
N3H Na2 P2 162.6(4) 3_677 . ?
O2P2 Na2 P2 24.06(14) . . ?
O1W Na2 P2 87.2(3) 4_676 . ?
O5W Na2 V1 95.0(8) . . ?
O2W Na2 V1 149.4(4) 4_676 . ?
O4W Na2 V1 102.7(5) . . ?
O2P1 Na2 V1 35.52(14) 3_677 . ?
N3H Na2 V1 122.9(4) 3_677 . ?
O2P2 Na2 V1 35.75(14) . . ?
O1W Na2 V1 80.6(2) 4_676 . ?
P2 Na2 V1 56.45(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3P2 P2 C1 O1C 71.8(5) . . . . ?
O2P2 P2 C1 O1C -163.7(4) . . . . ?
O1P2 P2 C1 O1C -45.8(5) . . . . ?
Na2 P2 C1 O1C -163.4(4) . . . . ?
O3P2 P2 C1 C2 -43.1(6) . . . . ?
O2P2 P2 C1 C2 81.4(6) . . . . ?
O1P2 P2 C1 C2 -160.7(5) . . . . ?
Na2 P2 C1 C2 81.7(8) . . . . ?
O3P2 P2 C1 P1 -177.9(3) . . . . ?
O2P2 P2 C1 P1 -53.4(4) . . . . ?
O1P2 P2 C1 P1 64.5(4) . . . . ?
Na2 P2 C1 P1 -53.1(7) . . . . ?
O3P1 P1 C1 O1C -69.9(5) . . . . ?
O2P1 P1 C1 O1C 164.8(4) . . . . ?
O1P1 P1 C1 O1C 47.4(5) . . . . ?
O3P1 P1 C1 C2 45.3(6) . . . . ?
O2P1 P1 C1 C2 -80.1(6) . . . . ?
O1P1 P1 C1 C2 162.5(5) . . . . ?
O3P1 P1 C1 P2 179.9(3) . . . . ?
O2P1 P1 C1 P2 54.6(4) . . . . ?
O1P1 P1 C1 P2 -62.8(4) . . . . ?
O1C C1 C2 C3 174.7(7) . . . . ?
P2 C1 C2 C3 -71.4(8) . . . . ?
P1 C1 C2 C3 60.4(9) . . . . ?
C1 C2 C3 C4 -91.0(9) . . . . ?
C1 C2 C3 C7 93.0(9) . . . . ?
C7 C3 C4 C5 1.2(13) . . . . ?
C2 C3 C4 C5 -175.0(8) . . . . ?
C3 C4 C5 N1 -0.6(14) . . . . ?
N1 C6 C7 C3 1.2(13) . . . . ?
C4 C3 C7 C6 -1.5(12) . . . . ?
C2 C3 C7 C6 174.6(8) . . . . ?
C7 C6 N1 C5 -0.5(14) . . . . ?
C4 C5 N1 C6 0.2(14) . . . . ?
O2B Mo2 O12 Mo1 -123.8(4) . . . . ?
O2A Mo2 O12 Mo1 127.9(3) . . . . ?
O1C Mo2 O12 Mo1 4.1(7) . . . . ?
O1P1 Mo2 O12 Mo1 -35.0(3) . . . . ?
O1P2 Mo2 O12 Mo1 36.8(3) . . . . ?
O1B Mo1 O1V1 V1 -129.7(6) . . . . ?
O1A Mo1 O1V1 V1 121.8(6) . . . . ?
O12 Mo1 O1V1 V1 -6.8(10) . . . . ?
O1P1 Mo1 O1V1 V1 -37.8(6) . . . . ?
O1P2 Mo1 O1V1 V1 32.5(6) . . . . ?
Mo2 Mo1 O1V1 V1 -4.7(7) . . . . ?
C2 C1 O1C Mo2 -177.9(5) . . . . ?
P2 C1 O1C Mo2 59.6(6) . . . . ?
P1 C1 O1C Mo2 -55.1(6) . . . . ?
O3P1 P1 O1P1 Mo1 -162.8(3) . . . . ?
O2P1 P1 O1P1 Mo1 -35.4(5) . . . . ?
C1 P1 O1P1 Mo1 80.2(4) . . . . ?
O3P1 P1 O1P1 Mo2 90.3(3) . . . . ?
O2P1 P1 O1P1 Mo2 -142.3(3) . . . . ?
C1 P1 O1P1 Mo2 -26.7(3) . . . . ?
O3P1 P1 O2P1 V1 -179.0(3) . . . . ?
O1P1 P1 O2P1 V1 54.5(5) . . . . ?
C1 P1 O2P1 V1 -54.9(5) . . . . ?
O3P1 P1 O2P1 Na2 36.6(5) . . . 3_677 ?
O1P1 P1 O2P1 Na2 -89.9(4) . . . 3_677 ?
C1 P1 O2P1 Na2 160.7(4) . . . 3_677 ?
O3P2 P2 O1P2 Mo1 163.4(3) . . . . ?
O2P2 P2 O1P2 Mo1 35.4(5) . . . . ?
C1 P2 O1P2 Mo1 -80.6(4) . . . . ?
Na2 P2 O1P2 Mo1 74.0(3) . . . . ?
O3P2 P2 O1P2 Mo2 -94.0(3) . . . . ?
O2P2 P2 O1P2 Mo2 138.0(3) . . . . ?
C1 P2 O1P2 Mo2 21.9(3) . . . . ?
Na2 P2 O1P2 Mo2 176.6(2) . . . . ?
O3P2 P2 O2P2 V1 175.2(4) . . . . ?
O1P2 P2 O2P2 V1 -57.3(5) . . . . ?
C1 P2 O2P2 V1 52.7(5) . . . . ?
Na2 P2 O2P2 V1 -127.2(6) . . . . ?
O3P2 P2 O2P2 Na2 -57.6(4) . . . . ?
O1P2 P2 O2P2 Na2 69.8(4) . . . . ?
C1 P2 O2P2 Na2 179.8(3) . . . . ?
O4W O5W Na2 O2W -55.2(15) . . . 4_676 ?
O4W O5W Na2 O2P1 139.1(14) . . . 3_677 ?
O4W O5W Na2 N3H -129.8(16) . . . 3_677 ?
O4W O5W Na2 O2P2 71.9(15) . . . . ?
O4W O5W Na2 O1W 177(2) . . . 4_676 ?
O4W O5W Na2 P2 48.2(15) . . . . ?
O4W O5W Na2 V1 105.0(13) . . . . ?

_refine_diff_density_max         1.555
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.194



