# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_try
_database_code_depnum_ccdc_archive 'CCDC 2394921'
loop_
_audit_author_name
_audit_author_address
'Bassem S Bassil'
;Constructor University Bremen
Germany
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H38 As3 Cl0.80 Mo6 N Na1.80 O31 P'
_chemical_formula_weight         1521.48

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.6625(6)
_cell_length_b                   19.6625(6)
_cell_length_c                   18.9655(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6350.0(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3987
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.72

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_F_000             4370
_exptl_transmission_factor_min   0.676
_exptl_transmission_factor_max   0.785
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.246
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28014
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.589
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3112
_reflns_number_gt                2449
_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-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+140.0000P] 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         3112
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.205

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 0.40859(3) -0.15210(3) -0.21034(3) 0.02030(17) Uani 1 1 d . . . . .
Mo2 Mo 0.25744(3) -0.22930(3) -0.20918(3) 0.01947(17) Uani 1 1 d . . . . .
As As 0.58119(4) -0.08601(4) -0.12226(4) 0.0268(2) Uani 1 1 d . . . . .
P P 0.3333 -0.3333 -0.12783(15) 0.0182(6) Uani 1 3 d S T P . .
C1AS C 0.6167(5) -0.0472(5) -0.0298(5) 0.041(2) Uiso 1 1 d . . . . .
H1AA H 0.6247 0.0059 -0.0256 0.062 Uiso 1 1 calc R U . . .
H1AB H 0.5774 -0.0817 0.0047 0.062 Uiso 1 1 calc R U . . .
H1AC H 0.6665 -0.0459 -0.0208 0.062 Uiso 1 1 calc R U . . .
C2AS C 0.6529(5) -0.0175(5) -0.1925(4) 0.0341(17) Uiso 1 1 d . . . . .
H2AA H 0.6591 0.0349 -0.1876 0.051 Uiso 1 1 calc R U . . .
H2AB H 0.7040 -0.0142 -0.1864 0.051 Uiso 1 1 calc R U . . .
H2AC H 0.6323 -0.0383 -0.2395 0.051 Uiso 1 1 calc R U . . .
O1A O 0.4954(3) -0.1704(3) -0.2578(3) 0.0217(10) Uani 1 1 d . . . . .
O1AS O 0.4921(3) -0.0923(3) -0.1311(3) 0.0267(11) Uani 1 1 d . . . . .
O1T O 0.4274(3) -0.0689(3) -0.2528(3) 0.0283(11) Uani 1 1 d . . . . .
O1P O 0.3333 -0.3333 -0.0477(5) 0.036(2) Uani 1 3 d S T P . .
O2P O 0.4065(3) -0.2590(3) -0.1576(2) 0.0213(10) Uani 1 1 d . . . . .
O2T O 0.2363(3) -0.1673(3) -0.2521(3) 0.0262(11) Uani 1 1 d . . . . .
O2AS O 0.5680(3) -0.1775(3) -0.1280(3) 0.0258(11) Uani 1 1 d . . . . .
O12 O 0.3335(3) -0.1683(3) -0.1369(3) 0.0250(11) Uani 1 1 d . . . . .
O21 O 0.3333(3) -0.2333(3) -0.2726(2) 0.0205(10) Uani 1 1 d . . . . .
Na1 Na 0.3333 -0.3333 -0.3333 0.0173(12) Uani 1 6 d S T P . .
Na2 Na 0.4048(10) -0.1118(11) -0.0017(9) 0.078(5) Uiso 0.3 1 d . . P . .
Na3 Na 0.2875(16) -0.2350(16) -0.0187(14) 0.081(7) Uiso 0.2 1 d . . P . .
Na4 Na 0.3333 -0.3333 0.1667 0.07(3) Uiso 0.12 6 d S . P . .
O1W O 0.2405(4) -0.1617(5) -0.0074(4) 0.0573(19) Uani 1 1 d . . . . .
O2W O 0.4747(6) -0.0682(6) 0.1211(5) 0.063(3) Uiso 0.75 1 d . . P . .
O3W O 0.3977(12) -0.1619(13) -0.0021(11) 0.030(5) Uiso 0.25 1 d . . P . .
O4W O 0.2181(17) -0.2813(18) 0.0963(16) 0.059(7) Uiso 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1T 1.690(5) . ?
Mo1 O21 1.942(5) . ?
Mo1 O12 1.937(5) . ?
Mo1 O1AS 2.099(5) . ?
Mo1 O1A 2.112(5) . ?
Mo1 O2P 2.310(5) . ?
Mo1 Mo2 2.5740(8) . ?
Mo2 O2T 1.682(5) . ?
Mo2 O12 1.939(5) . ?
Mo2 O21 1.949(5) . ?
Mo2 O2AS 2.076(5) 2_545 ?
Mo2 O1A 2.123(5) 2_545 ?
Mo2 O2P 2.302(5) 2_545 ?
Mo2 Na3 3.67(3) . ?
As O2AS 1.688(5) . ?
As O1AS 1.702(5) . ?
As C2AS 1.918(8) . ?
As C1AS 1.901(9) . ?
P O1P 1.520(10) . ?
P O2P 1.556(5) . ?
P O2P 1.556(5) 2_545 ?
P O2P 1.556(5) 3_655 ?
P Na3 3.25(3) . ?
P Na3 3.25(3) 2_545 ?
P Na3 3.25(3) 3_655 ?
O1A Mo2 2.123(5) 3_655 ?
O1AS Na2 2.908(19) . ?
O1P Na3 2.57(3) . ?
O1P Na3 2.57(3) 2_545 ?
O1P Na3 2.57(3) 3_655 ?
O2P Mo2 2.302(5) 3_655 ?
O2AS Mo2 2.076(5) 3_655 ?
O2AS Na3 2.88(3) 3_655 ?
O12 Na3 2.52(3) . ?
O12 Na2 2.866(19) . ?
O21 Na1 2.279(4) . ?
Na1 O21 2.279(5) 13_544 ?
Na1 O21 2.279(5) 14_554 ?
Na1 O21 2.279(5) 2_545 ?
Na1 O21 2.279(5) 3_655 ?
Na1 O21 2.279(5) 15_444 ?
Na2 O3W 0.92(2) . ?
Na2 Na3 2.39(3) . ?
Na2 O2W 2.62(2) . ?
Na2 O1W 2.871(19) . ?
Na2 Na2 4.11(4) 10_655 ?
Na3 O3W 1.93(3) . ?
Na3 O1W 2.08(3) . ?
Na3 O4W 2.49(4) . ?
Na3 O2AS 2.88(3) 2_545 ?

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
O1T Mo1 O21 102.4(2) . . ?
O1T Mo1 O12 106.3(2) . . ?
O21 Mo1 O12 95.6(2) . . ?
O1T Mo1 O1AS 93.9(2) . . ?
O21 Mo1 O1AS 163.1(2) . . ?
O12 Mo1 O1AS 84.0(2) . . ?
O1T Mo1 O1A 99.0(2) . . ?
O21 Mo1 O1A 87.10(19) . . ?
O12 Mo1 O1A 153.2(2) . . ?
O1AS Mo1 O1A 85.88(19) . . ?
O1T Mo1 O2P 169.4(2) . . ?
O21 Mo1 O2P 81.69(18) . . ?
O12 Mo1 O2P 82.79(19) . . ?
O1AS Mo1 O2P 81.54(18) . . ?
O1A Mo1 O2P 71.20(17) . . ?
O1T Mo1 Mo2 101.81(17) . . ?
O21 Mo1 Mo2 48.71(14) . . ?
O12 Mo1 Mo2 48.43(14) . . ?
O1AS Mo1 Mo2 132.31(14) . . ?
O1A Mo1 Mo2 134.11(13) . . ?
O2P Mo1 Mo2 88.27(11) . . ?
O2T Mo2 O12 106.7(2) . . ?
O2T Mo2 O21 101.7(2) . . ?
O12 Mo2 O21 95.3(2) . . ?
O2T Mo2 O2AS 95.7(2) . 2_545 ?
O12 Mo2 O2AS 83.2(2) . 2_545 ?
O21 Mo2 O2AS 162.21(19) . 2_545 ?
O2T Mo2 O1A 97.1(2) . 2_545 ?
O12 Mo2 O1A 155.0(2) . 2_545 ?
O21 Mo2 O1A 87.38(18) . 2_545 ?
O2AS Mo2 O1A 86.76(19) 2_545 2_545 ?
O2T Mo2 O2P 167.5(2) . 2_545 ?
O12 Mo2 O2P 84.46(19) . 2_545 ?
O21 Mo2 O2P 82.61(18) . 2_545 ?
O2AS Mo2 O2P 79.60(18) 2_545 2_545 ?
O1A Mo2 O2P 71.18(17) 2_545 2_545 ?
O2T Mo2 Mo1 101.48(17) . . ?
O12 Mo2 Mo1 48.35(14) . . ?
O21 Mo2 Mo1 48.47(13) . . ?
O2AS Mo2 Mo1 131.34(14) 2_545 . ?
O1A Mo2 Mo1 134.57(13) 2_545 . ?
O2P Mo2 Mo1 90.19(12) 2_545 . ?
O2T Mo2 Na3 126.9(5) . . ?
O12 Mo2 Na3 40.3(5) . . ?
O21 Mo2 Na3 117.9(5) . . ?
O2AS Mo2 Na3 51.5(5) 2_545 . ?
O1A Mo2 Na3 117.5(4) 2_545 . ?
O2P Mo2 Na3 58.7(4) 2_545 . ?
Mo1 Mo2 Na3 82.5(4) . . ?
O2AS As O1AS 108.2(2) . . ?
O2AS As C2AS 111.7(3) . . ?
O1AS As C2AS 110.6(3) . . ?
O2AS As C1AS 108.5(3) . . ?
O1AS As C1AS 106.2(3) . . ?
C2AS As C1AS 111.4(4) . . ?
O1P P O2P 111.3(2) . . ?
O1P P O2P 111.3(2) . 2_545 ?
O2P P O2P 107.6(2) . 2_545 ?
O1P P O2P 111.3(2) . 3_655 ?
O2P P O2P 107.6(2) . 3_655 ?
O2P P O2P 107.6(2) 2_545 3_655 ?
O1P P Na3 50.5(5) . . ?
O2P P Na3 94.2(5) . . ?
O2P P Na3 72.7(5) 2_545 . ?
O2P P Na3 156.5(5) 3_655 . ?
O1P P Na3 50.5(5) . 2_545 ?
O2P P Na3 156.5(5) . 2_545 ?
O2P P Na3 94.2(5) 2_545 2_545 ?
O2P P Na3 72.7(5) 3_655 2_545 ?
Na3 P Na3 83.9(7) . 2_545 ?
O1P P Na3 50.5(5) . 3_655 ?
O2P P Na3 72.7(5) . 3_655 ?
O2P P Na3 156.5(5) 2_545 3_655 ?
O2P P Na3 94.2(5) 3_655 3_655 ?
Na3 P Na3 83.9(7) . 3_655 ?
Na3 P Na3 83.9(7) 2_545 3_655 ?
Mo1 O1A Mo2 115.2(2) . 3_655 ?
As O1AS Mo1 126.8(3) . . ?
As O1AS Na2 116.4(4) . . ?
Mo1 O1AS Na2 106.6(4) . . ?
P O1P Na3 102.3(6) . . ?
P O1P Na3 102.3(6) . 2_545 ?
Na3 O1P Na3 115.6(4) . 2_545 ?
P O1P Na3 102.3(6) . 3_655 ?
Na3 O1P Na3 115.6(4) . 3_655 ?
Na3 O1P Na3 115.6(4) 2_545 3_655 ?
P O2P Mo2 125.1(3) . 3_655 ?
P O2P Mo1 126.8(2) . . ?
Mo2 O2P Mo1 101.71(18) 3_655 . ?
As O2AS Mo2 126.9(3) . 3_655 ?
As O2AS Na3 117.5(6) . 3_655 ?
Mo2 O2AS Na3 94.2(6) 3_655 3_655 ?
Mo2 O12 Mo1 83.23(19) . . ?
Mo2 O12 Na3 109.9(7) . . ?
Mo1 O12 Na3 140.3(7) . . ?
Mo2 O12 Na2 161.5(4) . . ?
Mo1 O12 Na2 113.2(4) . . ?
Na3 O12 Na2 52.1(7) . . ?
Mo1 O21 Mo2 82.82(18) . . ?
Mo1 O21 Na1 133.5(2) . . ?
Mo2 O21 Na1 132.6(2) . . ?
O21 Na1 O21 96.74(15) 13_544 14_554 ?
O21 Na1 O21 83.27(15) 13_544 2_545 ?
O21 Na1 O21 180.0 14_554 2_545 ?
O21 Na1 O21 83.27(15) 13_544 3_655 ?
O21 Na1 O21 83.27(15) 14_554 3_655 ?
O21 Na1 O21 96.73(15) 2_545 3_655 ?
O21 Na1 O21 180.0 13_544 . ?
O21 Na1 O21 83.26(15) 14_554 . ?
O21 Na1 O21 96.73(15) 2_545 . ?
O21 Na1 O21 96.73(15) 3_655 . ?
O21 Na1 O21 96.73(15) 13_544 15_444 ?
O21 Na1 O21 96.73(15) 14_554 15_444 ?
O21 Na1 O21 83.27(15) 2_545 15_444 ?
O21 Na1 O21 180.0 3_655 15_444 ?
O21 Na1 O21 83.26(15) . 15_444 ?
O3W Na2 Na3 50.4(18) . . ?
O3W Na2 O2W 97.5(19) . . ?
Na3 Na2 O2W 122.3(10) . . ?
O3W Na2 O12 78.3(18) . . ?
Na3 Na2 O12 56.6(8) . . ?
O2W Na2 O12 175.2(8) . . ?
O3W Na2 O1AS 84.2(18) . . ?
Na3 Na2 O1AS 103.1(9) . . ?
O2W Na2 O1AS 121.9(7) . . ?
O12 Na2 O1AS 55.8(4) . . ?
O3W Na2 O1W 95.2(19) . . ?
Na3 Na2 O1W 45.3(8) . . ?
O2W Na2 O1W 117.5(7) . . ?
O12 Na2 O1W 65.5(4) . . ?
O1AS Na2 O1W 120.2(6) . . ?
O3W Na2 Na2 135(2) . 10_655 ?
Na3 Na2 Na2 171.2(12) . 10_655 ?
O2W Na2 Na2 65.6(5) . 10_655 ?
O12 Na2 Na2 115.8(7) . 10_655 ?
O1AS Na2 Na2 73.2(5) . 10_655 ?
O1W Na2 Na2 129.3(8) . 10_655 ?
O3W Na3 O1W 100.9(14) . . ?
O3W Na3 Na2 21.5(8) . . ?
O1W Na3 Na2 79.7(10) . . ?
O3W Na3 O4W 109.5(15) . . ?
O1W Na3 O4W 79.0(12) . . ?
Na2 Na3 O4W 109.1(13) . . ?
O3W Na3 O12 77.4(11) . . ?
O1W Na3 O12 84.3(10) . . ?
Na2 Na3 O12 71.3(9) . . ?
O4W Na3 O12 162.9(14) . . ?
O3W Na3 O1P 84.9(12) . . ?
O1W Na3 O1P 172.1(14) . . ?
Na2 Na3 O1P 105.6(11) . . ?
O4W Na3 O1P 104.2(12) . . ?
O12 Na3 O1P 91.8(9) . . ?
O3W Na3 O2AS 134.7(14) . 2_545 ?
O1W Na3 O2AS 66.5(8) . 2_545 ?
Na2 Na3 O2AS 120.8(11) . 2_545 ?
O4W Na3 O2AS 110.1(12) . 2_545 ?
O12 Na3 O2AS 58.7(6) . 2_545 ?
O1P Na3 O2AS 105.6(9) . 2_545 ?
O3W Na3 P 90.3(12) . . ?
O1W Na3 P 146.2(12) . . ?
Na2 Na3 P 106.0(10) . . ?
O4W Na3 P 127.1(12) . . ?
O12 Na3 P 67.1(6) . . ?
O1P Na3 P 27.2(4) . . ?
O2AS Na3 P 82.9(7) 2_545 . ?
O3W Na3 Mo2 106.0(12) . . ?
O1W Na3 Mo2 87.0(9) . . ?
Na2 Na3 Mo2 101.0(10) . . ?
O4W Na3 Mo2 143.7(12) . . ?
O12 Na3 Mo2 29.8(3) . . ?
O1P Na3 Mo2 86.3(7) . . ?
O2AS Na3 Mo2 34.3(3) 2_545 . ?
P Na3 Mo2 59.3(5) . . ?
Na3 O1W Na2 54.9(9) . . ?
Na2 O3W Na3 108(2) . . ?


_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_try_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2394923'
loop_
_audit_author_name
_audit_author_address
'Bassem S Bassil'
;Constructor University Bremen
Germany
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H44.80 As3 Mo6 Na1.20 O35 P'
_chemical_formula_weight         1536.17

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'
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'
As As 0.0499 2.0058 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.5011(3)
_cell_length_b                   19.5011(3)
_cell_length_c                   19.1833(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6317.9(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21623
_cell_measurement_theta_min      2.4420
_cell_measurement_theta_max      31.1430

_exptl_crystal_description       cube
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_F_000             4440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    4.221
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.77a (Rigaku Oxford Diffraction, 2022) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31796
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         30.939
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3973
_reflns_number_gt                3614
_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       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0540P)²+60.0000P] 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         3973
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.139
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.159

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
P P 0.6667 0.3333 0.53326(7) 0.0110(2) Uani 1 3 d S T P . .
Mo1 Mo 0.84920(2) 0.41194(2) 0.45515(2) 0.01152(8) Uani 1 1 d . . . . .
Mo2 Mo 0.77662(2) 0.25922(2) 0.45349(2) 0.01182(8) Uani 1 1 d . . . . .
As As 0.91429(2) 0.58401(2) 0.54055(2) 0.01670(9) Uani 1 1 d . . . . .
O1P O 0.66889(13) 0.25949(13) 0.50867(12) 0.0136(4) Uani 1 1 d . . . . .
H1P H 0.6667 0.3333 0.606(3) 0.003(13) Uiso 1 3 d S . P . .
C1AS C 0.9493(2) 0.6242(3) 0.6317(2) 0.0282(8) Uani 1 1 d . . . . .
H1AA H 0.9564 0.6775 0.6353 0.042 Uiso 1 1 calc R U . . .
H1AB H 0.9098 0.5893 0.6658 0.042 Uiso 1 1 calc R U . . .
H1AC H 0.9998 0.6265 0.6410 0.042 Uiso 1 1 calc R U . . .
C2AS C 0.9851(2) 0.6515(2) 0.4710(2) 0.0258(7) Uani 1 1 d . . . . .
H2AA H 0.9910 0.7043 0.4751 0.039 Uiso 1 1 calc R U . . .
H2AB H 1.0369 0.6555 0.4771 0.039 Uiso 1 1 calc R U . . .
H2AC H 0.9641 0.6297 0.4248 0.039 Uiso 1 1 calc R U . . .
O1A O 0.93258(13) 0.43434(14) 0.41126(12) 0.0167(4) Uani 1 1 d . . . . .
O1AS O 0.82427(14) 0.57701(14) 0.53161(12) 0.0182(5) Uani 1 1 d . . . . .
O2B O 0.67021(13) 0.17189(13) 0.40788(12) 0.0135(4) Uani 1 1 d . . . . .
O2A O 0.84186(14) 0.24191(14) 0.41013(12) 0.0184(5) Uani 1 1 d . . . . .
O2AS O 0.90252(14) 0.49260(14) 0.53534(12) 0.0168(4) Uani 1 1 d . . . . .
O12 O 0.83580(14) 0.33521(13) 0.52568(12) 0.0147(4) Uani 1 1 d . . . . .
O21 O 0.76773(13) 0.33468(12) 0.39329(11) 0.0126(4) Uani 1 1 d . . . . .
Na05 Na 0.6667 0.3333 0.3333 0.0114(5) Uani 1 6 d S T P . .
O1W O 0.8547(3) 0.7362(3) 0.5503(3) 0.0779(16) Uani 1 1 d . . . . .
O2W O 0.7346(3) 0.5347(4) 0.6623(2) 0.0729(15) Uani 1 1 d . . . . .
O3W O 0.9199(2) 0.4276(2) 0.66062(17) 0.0425(8) Uani 1 1 d . . . . .
O4W O 0.6667 0.3333 0.8041(15) 0.041(6) Uiso 0.2 3 d S . P . .
O5W O 0.9508(9) 0.8226(9) 0.4397(8) 0.047(3) Uiso 0.25 1 d . . P . .
O6W O 0.9764(11) 0.8818(11) 0.3890(9) 0.061(4) Uiso 0.25 1 d . . 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
P O1P 1.536(2) . ?
P O1P 1.537(2) 2_655 ?
P O1P 1.537(2) 3_665 ?
Mo1 O1A 1.683(2) . ?
Mo1 O12 1.936(2) . ?
Mo1 O21 1.952(2) . ?
Mo1 O2AS 2.070(2) . ?
Mo1 O2B 2.126(2) 2_655 ?
Mo1 O1P 2.333(2) 2_655 ?
Mo1 Mo2 2.5805(4) . ?
Mo2 O2A 1.689(2) . ?
Mo2 O12 1.933(2) . ?
Mo2 O21 1.945(2) . ?
Mo2 O1AS 2.087(2) 3_665 ?
Mo2 O2B 2.107(2) . ?
Mo2 O1P 2.355(2) . ?
As O2AS 1.683(2) . ?
As O1AS 1.700(2) . ?
As C2AS 1.899(4) . ?
As C1AS 1.898(4) . ?
O1P Mo1 2.333(2) 3_665 ?
O1AS Mo2 2.087(2) 2_655 ?
O2B Mo1 2.127(2) 3_665 ?
O21 Na05 2.271(2) . ?
Na05 O21 2.271(2) 17 ?
Na05 O21 2.271(2) 18_545 ?
Na05 O21 2.271(2) 16_655 ?
Na05 O21 2.271(2) 3_665 ?
Na05 O21 2.271(2) 2_655 ?
O4W O4W 1.12(6) 16_656 ?
O5W O6W 1.40(2) . ?

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
O1P P O1P 111.02(9) . 2_655 ?
O1P P O1P 111.01(9) . 3_665 ?
O1P P O1P 111.02(9) 2_655 3_665 ?
O1A Mo1 O12 106.84(11) . . ?
O1A Mo1 O21 101.78(10) . . ?
O12 Mo1 O21 94.88(9) . . ?
O1A Mo1 O2AS 96.98(11) . . ?
O12 Mo1 O2AS 83.71(9) . . ?
O21 Mo1 O2AS 160.75(9) . . ?
O1A Mo1 O2B 97.21(10) . 2_655 ?
O12 Mo1 O2B 154.90(9) . 2_655 ?
O21 Mo1 O2B 86.97(9) . 2_655 ?
O2AS Mo1 O2B 86.42(9) . 2_655 ?
O1A Mo1 O1P 167.16(10) . 2_655 ?
O12 Mo1 O1P 84.61(9) . 2_655 ?
O21 Mo1 O1P 82.58(9) . 2_655 ?
O2AS Mo1 O1P 78.17(9) . 2_655 ?
O2B Mo1 O1P 70.79(8) 2_655 2_655 ?
O1A Mo1 Mo2 101.22(8) . . ?
O12 Mo1 Mo2 48.11(7) . . ?
O21 Mo1 Mo2 48.43(6) . . ?
O2AS Mo1 Mo2 131.55(7) . . ?
O2B Mo1 Mo2 134.21(6) 2_655 . ?
O1P Mo1 Mo2 90.73(5) 2_655 . ?
O2A Mo2 O12 106.58(11) . . ?
O2A Mo2 O21 102.70(11) . . ?
O12 Mo2 O21 95.18(9) . . ?
O2A Mo2 O1AS 95.41(11) . 3_665 ?
O12 Mo2 O1AS 84.17(9) . 3_665 ?
O21 Mo2 O1AS 161.24(9) . 3_665 ?
O2A Mo2 O2B 99.78(10) . . ?
O12 Mo2 O2B 152.45(9) . . ?
O21 Mo2 O2B 86.60(9) . . ?
O1AS Mo2 O2B 85.53(9) 3_665 . ?
O2A Mo2 O1P 169.62(10) . . ?
O12 Mo2 O1P 82.39(9) . . ?
O21 Mo2 O1P 81.26(8) . . ?
O1AS Mo2 O1P 80.07(9) 3_665 . ?
O2B Mo2 O1P 70.68(8) . . ?
O2A Mo2 Mo1 101.74(8) . . ?
O12 Mo2 Mo1 48.21(7) . . ?
O21 Mo2 Mo1 48.64(6) . . ?
O1AS Mo2 Mo1 132.16(7) 3_665 . ?
O2B Mo2 Mo1 133.50(6) . . ?
O1P Mo2 Mo1 88.11(5) . . ?
O2AS As O1AS 108.70(12) . . ?
O2AS As C2AS 111.06(15) . . ?
O1AS As C2AS 110.43(15) . . ?
O2AS As C1AS 108.80(15) . . ?
O1AS As C1AS 105.68(14) . . ?
C2AS As C1AS 111.99(19) . . ?
P O1P Mo1 123.95(12) . 3_665 ?
P O1P Mo2 125.69(12) . . ?
Mo1 O1P Mo2 100.81(8) 3_665 . ?
As O1AS Mo2 127.15(13) . 2_655 ?
Mo2 O2B Mo1 117.16(10) . 3_665 ?
As O2AS Mo1 126.85(13) . . ?
Mo2 O12 Mo1 83.68(9) . . ?
Mo2 O21 Mo1 82.93(9) . . ?
Mo2 O21 Na05 134.19(11) . . ?
Mo1 O21 Na05 133.14(11) . . ?
O21 Na05 O21 83.39(7) . 17 ?
O21 Na05 O21 83.39(7) . 18_545 ?
O21 Na05 O21 96.60(7) 17 18_545 ?
O21 Na05 O21 180.0 . 16_655 ?
O21 Na05 O21 96.61(7) 17 16_655 ?
O21 Na05 O21 96.61(7) 18_545 16_655 ?
O21 Na05 O21 96.61(7) . 3_665 ?
O21 Na05 O21 83.39(7) 17 3_665 ?
O21 Na05 O21 180.0 18_545 3_665 ?
O21 Na05 O21 83.39(7) 16_655 3_665 ?
O21 Na05 O21 96.61(7) . 2_655 ?
O21 Na05 O21 180.0 17 2_655 ?
O21 Na05 O21 83.39(7) 18_545 2_655 ?
O21 Na05 O21 83.39(7) 16_655 2_655 ?
O21 Na05 O21 96.61(7) 3_665 2_655 ?



_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_try_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2394922'
loop_
_audit_author_name
_audit_author_address
'Bassem S Bassil'
;Constructor University Bremen
Germany
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H54 As4 Mo7 N Na O38'
_chemical_formula_weight         1766.77

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.5197(6)
_cell_length_b                   19.5197(6)
_cell_length_c                   19.2066(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6337.6(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3209
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_F_000             5100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.243
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44814
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.616
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3497
_reflns_number_gt                2736
_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-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²+390.0000P] 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         3497
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.229
_refine_diff_density_min         -6.017
_refine_diff_density_rms         0.308

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 0.89077(4) 0.07369(4) 0.87890(3) 0.01415(18) Uani 1 1 d . . . . .
Mo2 Mo 0.81830(4) -0.07906(4) 0.87773(3) 0.01371(18) Uani 1 1 d . . . . .
Mo3 Mo 1.0000 0.0000 0.79288(9) 0.0348(4) Uani 1 3 d S T P . .
As As 0.75174(5) -0.25210(5) 0.79262(4) 0.0173(2) Uani 1 1 d . . . . .
O1AS O 0.8417(3) -0.2462(3) 0.8014(3) 0.0193(12) Uani 1 1 d . . . . .
O2AS O 0.7624(3) -0.1608(4) 0.7981(3) 0.0194(12) Uani 1 1 d . . . . .
O1M1 O 0.8253(4) 0.0912(4) 0.9216(3) 0.0214(12) Uani 1 1 d . . . . .
O12M O 0.8315(3) -0.0028(3) 0.8066(3) 0.0173(11) Uani 1 1 d . . . . .
O1M2 O 0.7351(3) -0.1017(3) 0.9220(3) 0.0195(12) Uani 1 1 d . . . . .
O13M O 0.9972(3) 0.0790(3) 0.8246(3) 0.0177(11) Uani 1 1 d . . . . .
O1M3 O 1.0000 0.0000 0.6984(9) 0.056(4) Uani 1 3 d S T P . .
O21M O 0.9000(3) -0.0014(3) 0.9392(3) 0.0161(11) Uani 1 1 d . . . . .
O2M1 O 0.9961(3) 0.1626(3) 0.9261(3) 0.0158(11) Uani 1 1 d . . . . .
C1AS C 0.6803(5) -0.3215(5) 0.8614(5) 0.0248(18) Uani 1 1 d . . . . .
H1AA H 0.6755 -0.3737 0.8568 0.037 Uiso 1 1 calc R U . . .
H1AB H 0.7005 -0.3001 0.9078 0.037 Uiso 1 1 calc R U . . .
H1AC H 0.6283 -0.3262 0.8549 0.037 Uiso 1 1 calc R U . . .
C2AS C 0.7162(6) -0.2904(6) 0.7015(5) 0.0257(19) Uani 1 1 d . . . . .
H2AA H 0.7094 -0.3434 0.6967 0.039 Uiso 1 1 calc R U . . .
H2AB H 0.6655 -0.2929 0.6931 0.039 Uiso 1 1 calc R U . . .
H2AC H 0.7553 -0.2548 0.6676 0.039 Uiso 1 1 calc R U . . .
Na Na 1.0000 0.0000 1.0000 0.0120(14) Uani 1 6 d S T P . .
O1W O 0.7440(5) -0.0967(5) 0.6735(4) 0.0397(18) Uani 1 1 d . . . . .
O2W O 0.8599(6) 0.0678(5) 0.6712(4) 0.055(2) Uani 1 1 d . . . . .
O3W O 0.8096(6) -0.4073(6) 0.7848(5) 0.049(2) Uani 1 1 d . . . . .
O4W O 0.7177(9) -0.4947(8) 0.8963(7) 0.092(4) 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 O1M1 1.691(6) . ?
Mo1 O12M 1.941(6) . ?
Mo1 O21M 1.945(6) . ?
Mo1 O1AS 2.105(6) 3_765 ?
Mo1 O2M1 2.119(6) . ?
Mo1 O13M 2.280(6) . ?
Mo1 Mo2 2.5833(9) . ?
Mo2 O1M2 1.684(6) . ?
Mo2 O12M 1.940(6) . ?
Mo2 O21M 1.953(6) . ?
Mo2 O2AS 2.082(6) . ?
Mo2 O2M1 2.134(6) 2_645 ?
Mo2 O13M 2.273(6) 2_645 ?
Mo3 O13M 1.685(6) 3_765 ?
Mo3 O13M 1.685(6) 2_645 ?
Mo3 O13M 1.685(6) . ?
Mo3 O1M3 1.815(18) . ?
As O2AS 1.690(6) . ?
As O1AS 1.709(6) . ?
As C2AS 1.893(9) . ?
As C1AS 1.906(9) . ?
O1AS Mo1 2.105(6) 2_645 ?
O13M Mo2 2.273(6) 3_765 ?
O21M Na 2.264(6) . ?
O2M1 Mo2 2.134(5) 3_765 ?
Na O21M 2.264(6) 11_667 ?
Na O21M 2.264(6) 10_757 ?
Na O21M 2.264(6) 2_645 ?
Na O21M 2.264(6) 12_547 ?
Na O21M 2.264(6) 3_765 ?

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
O1M1 Mo1 O12M 106.4(3) . . ?
O1M1 Mo1 O21M 103.1(3) . . ?
O12M Mo1 O21M 95.2(2) . . ?
O1M1 Mo1 O1AS 93.3(3) . 3_765 ?
O12M Mo1 O1AS 84.6(2) . 3_765 ?
O21M Mo1 O1AS 162.9(2) . 3_765 ?
O1M1 Mo1 O2M1 98.5(3) . . ?
O12M Mo1 O2M1 153.7(2) . . ?
O21M Mo1 O2M1 86.8(2) . . ?
O1AS Mo1 O2M1 86.0(2) 3_765 . ?
O1M1 Mo1 O13M 167.4(3) . . ?
O12M Mo1 O13M 83.5(2) . . ?
O21M Mo1 O13M 83.2(2) . . ?
O1AS Mo1 O13M 79.8(2) 3_765 . ?
O2M1 Mo1 O13M 70.7(2) . . ?
O1M1 Mo1 Mo2 101.8(2) . . ?
O12M Mo1 Mo2 48.24(17) . . ?
O21M Mo1 Mo2 48.63(17) . . ?
O1AS Mo1 Mo2 132.77(17) 3_765 . ?
O2M1 Mo1 Mo2 134.08(15) . . ?
O13M Mo1 Mo2 90.55(14) . . ?
O1M2 Mo2 O12M 107.3(3) . . ?
O1M2 Mo2 O21M 101.8(3) . . ?
O12M Mo2 O21M 95.0(2) . . ?
O1M2 Mo2 O2AS 95.9(3) . . ?
O12M Mo2 O2AS 83.6(2) . . ?
O21M Mo2 O2AS 161.8(2) . . ?
O1M2 Mo2 O2M1 95.8(3) . 2_645 ?
O12M Mo2 O2M1 155.6(2) . 2_645 ?
O21M Mo2 O2M1 87.5(2) . 2_645 ?
O2AS Mo2 O2M1 86.6(2) . 2_645 ?
O1M2 Mo2 O13M 165.0(2) . 2_645 ?
O12M Mo2 O13M 85.5(2) . 2_645 ?
O21M Mo2 O13M 84.4(2) . 2_645 ?
O2AS Mo2 O13M 77.4(2) . 2_645 ?
O2M1 Mo2 O13M 70.6(2) 2_645 2_645 ?
O1M2 Mo2 Mo1 101.5(2) . . ?
O12M Mo2 Mo1 48.30(17) . . ?
O21M Mo2 Mo1 48.37(17) . . ?
O2AS Mo2 Mo1 131.74(17) . . ?
O2M1 Mo2 Mo1 134.86(15) 2_645 . ?
O13M Mo2 Mo1 92.92(14) 2_645 . ?
O13M Mo3 O13M 107.7(2) 3_765 2_645 ?
O13M Mo3 O13M 107.7(2) 3_765 . ?
O13M Mo3 O13M 107.7(2) 2_645 . ?
O13M Mo3 O1M3 111.2(2) 3_765 . ?
O13M Mo3 O1M3 111.2(2) 2_645 . ?
O13M Mo3 O1M3 111.2(2) . . ?
O2AS As O1AS 110.0(3) . . ?
O2AS As C2AS 107.6(4) . . ?
O1AS As C2AS 106.2(4) . . ?
O2AS As C1AS 111.5(4) . . ?
O1AS As C1AS 109.9(4) . . ?
C2AS As C1AS 111.5(4) . . ?
As O1AS Mo1 126.0(3) . 2_645 ?
As O2AS Mo2 126.5(3) . . ?
Mo2 O12M Mo1 83.5(2) . . ?
Mo3 O13M Mo2 122.7(3) . 3_765 ?
Mo3 O13M Mo1 124.7(3) . . ?
Mo2 O13M Mo1 103.8(2) 3_765 . ?
Mo1 O21M Mo2 83.0(2) . . ?
Mo1 O21M Na 134.6(3) . . ?
Mo2 O21M Na 133.3(3) . . ?
Mo1 O2M1 Mo2 114.7(3) . 3_765 ?
O21M Na O21M 84.23(19) . 11_667 ?
O21M Na O21M 180.0 . 10_757 ?
O21M Na O21M 95.77(19) 11_667 10_757 ?
O21M Na O21M 95.77(19) . 2_645 ?
O21M Na O21M 180.0 11_667 2_645 ?
O21M Na O21M 84.23(19) 10_757 2_645 ?
O21M Na O21M 84.23(19) . 12_547 ?
O21M Na O21M 95.77(19) 11_667 12_547 ?
O21M Na O21M 95.77(19) 10_757 12_547 ?
O21M Na O21M 84.23(19) 2_645 12_547 ?
O21M Na O21M 95.77(19) . 3_765 ?
O21M Na O21M 84.23(19) 11_667 3_765 ?
O21M Na O21M 84.23(19) 10_757 3_765 ?
O21M Na O21M 95.77(19) 2_645 3_765 ?
O21M Na O21M 180.0 12_547 3_765 ?



_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_try_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2394924'
loop_
_audit_author_name
_audit_author_address
'Bassem S Bassil'
;Constructor University Bremen
Germany
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H50 As3 Mo6 N Na O35 P'
_chemical_formula_weight         1562.84

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'
As As 0.0499 2.0058 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.4432(3)
_cell_length_b                   19.4432(3)
_cell_length_c                   19.1654(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6274.6(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21042
_cell_measurement_theta_min      2.4490
_cell_measurement_theta_max      31.0860

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_F_000             4536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.251
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.43.97a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31581
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.445
_diffrn_reflns_theta_max         30.974
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3881
_reflns_number_gt                3528
_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       
'CrysAlisPro system (CCD 42.77a 64-bit (release 12-12-2022))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0430P)²+55.0000P] 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         3881
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.986
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.146

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
P P 0.3333 0.6667 0.36819(6) 0.00527(19) Uani 1 3 d S T P . .
Mo1 Mo 0.44406(2) 0.59331(2) 0.28704(2) 0.00951(7) Uani 1 1 d . . . . .
Mo2 Mo 0.51614(2) 0.74635(2) 0.28827(2) 0.00919(7) Uani 1 1 d . . . . .
As As 0.58044(2) 0.91848(2) 0.37478(2) 0.01337(8) Uani 1 1 d . . . . .
O1P O 0.40754(12) 0.74351(12) 0.34092(10) 0.0114(4) Uani 1 1 d . . . . .
O1A O 0.50992(12) 0.57614(12) 0.24385(11) 0.0149(4) Uani 1 1 d . . . . .
O1AS O 0.49034(12) 0.91182(12) 0.36521(11) 0.0148(4) Uani 1 1 d . . . . .
O2AS O 0.56923(12) 0.82716(12) 0.36855(11) 0.0139(4) Uani 1 1 d . . . . .
O2B O 0.49537(12) 0.83320(12) 0.24102(10) 0.0113(4) Uani 1 1 d . . . . .
O2A O 0.60002(12) 0.76920(13) 0.24441(11) 0.0148(4) Uani 1 1 d . . . . .
O12 O 0.50320(12) 0.66988(12) 0.35893(10) 0.0122(4) Uani 1 1 d . . . . .
O21 O 0.43495(12) 0.66846(11) 0.22629(10) 0.0106(4) Uani 1 1 d . . . . .
C1P C 0.3333 0.6667 0.4602(3) 0.0195(10) Uani 1 3 d S T P . .
H1P H 0.286(3) 0.621(3) 0.480(2) 0.035(13) Uiso 1 1 d . . . . .
C1AS C 0.65215(19) 0.9872(2) 0.30621(18) 0.0223(6) Uani 1 1 d . . . . .
H1AA H 0.6578 1.0400 0.3108 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.7040 0.9913 0.3127 0.033 Uiso 1 1 calc R U . . .
H1AC H 0.6317 0.9659 0.2597 0.033 Uiso 1 1 calc R U . . .
C2AS C 0.6144(2) 0.9561(2) 0.46665(17) 0.0237(7) Uani 1 1 d . . . . .
H2AA H 0.6213 1.0093 0.4715 0.036 Uiso 1 1 calc R U . . .
H2AB H 0.5744 0.9201 0.5001 0.036 Uiso 1 1 calc R U . . .
H2AC H 0.6650 0.9582 0.4759 0.036 Uiso 1 1 calc R U . . .
Na1 Na 0.3333 0.6667 0.1667 0.0101(5) Uani 1 6 d S T P . .
Na2 Na 0.6025(10) 1.2021(10) 0.3867(9) 0.088(4) Uiso 0.2 1 d . . P . .
O1W O 0.58560(17) 0.76191(17) 0.49435(14) 0.0333(6) Uani 1 1 d . . . . .
O2W O 0.40232(19) 0.8805(2) 0.49625(15) 0.0425(8) Uani 1 1 d . . . . .
O3W O 0.5223(2) 1.0747(2) 0.38227(19) 0.0512(9) Uani 1 1 d . . . . .
O4W O 0.6180(4) 1.1654(4) 0.2704(3) 0.0661(15) Uiso 0.75 1 d . . P . .
O5W O 0.3333 0.6667 0.6667 0.092(8) Uiso 0.5 6 d S . 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
P O1P 1.559(2) . ?
P O1P 1.559(2) 2_665 ?
P O1P 1.559(2) 3_565 ?
P C1P 1.763(6) . ?
Mo1 O1A 1.692(2) . ?
Mo1 O12 1.930(2) . ?
Mo1 O21 1.9443(19) . ?
Mo1 O1AS 2.090(2) 3_565 ?
Mo1 O2B 2.111(2) 3_565 ?
Mo1 O1P 2.3343(19) 3_565 ?
Mo1 Mo2 2.5786(3) . ?
Mo2 O2A 1.685(2) . ?
Mo2 O12 1.932(2) . ?
Mo2 O21 1.9509(19) . ?
Mo2 O2AS 2.069(2) . ?
Mo2 O2B 2.125(2) . ?
Mo2 O1P 2.316(2) . ?
As O2AS 1.682(2) . ?
As O1AS 1.701(2) . ?
As C2AS 1.894(3) . ?
As C1AS 1.896(3) . ?
O1P Mo1 2.3343(19) 2_665 ?
O1AS Mo1 2.090(2) 2_665 ?
O2B Mo1 2.1108(19) 2_665 ?
O21 Na1 2.268(2) . ?
Na1 O21 2.268(2) 2_665 ?
Na1 O21 2.268(2) 14_455 ?
Na1 O21 2.268(2) 3_565 ?
Na1 O21 2.268(2) 15 ?
Na1 O21 2.268(2) 13_565 ?
Na2 O4W 2.152(18) 17_455 ?
Na2 O3W 2.171(18) . ?
Na2 O4W 2.405(18) . ?
Na2 O5W 2.435(17) 7_554 ?
Na2 O2W 2.733(17) 10_676 ?
Na2 Na2 3.01(3) 17_455 ?
Na2 Na2 3.01(3) 18_655 ?
Na2 Na2 3.83(3) 2_775 ?
Na2 Na2 3.83(3) 3_575 ?
O2W Na2 2.733(17) 10_676 ?
O4W Na2 2.152(18) 18_655 ?
O5W Na2 2.435(17) 4_445 ?
O5W Na2 2.435(17) 5_665 ?
O5W Na2 2.435(17) 10_676 ?
O5W Na2 2.435(17) 11_456 ?
O5W Na2 2.435(17) 12_656 ?
O5W Na2 2.435(17) 6_465 ?

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
O1P P O1P 109.36(8) . 2_665 ?
O1P P O1P 109.36(8) . 3_565 ?
O1P P O1P 109.36(8) 2_665 3_565 ?
O1P P C1P 109.59(8) . . ?
O1P P C1P 109.58(8) 2_665 . ?
O1P P C1P 109.58(8) 3_565 . ?
O1A Mo1 O12 106.48(10) . . ?
O1A Mo1 O21 102.56(9) . . ?
O12 Mo1 O21 95.21(8) . . ?
O1A Mo1 O1AS 94.73(9) . 3_565 ?
O12 Mo1 O1AS 84.31(8) . 3_565 ?
O21 Mo1 O1AS 162.06(8) . 3_565 ?
O1A Mo1 O2B 99.35(9) . 3_565 ?
O12 Mo1 O2B 152.95(8) . 3_565 ?
O21 Mo1 O2B 86.80(8) . 3_565 ?
O1AS Mo1 O2B 85.69(8) 3_565 3_565 ?
O1A Mo1 O1P 169.24(9) . 3_565 ?
O12 Mo1 O1P 82.91(8) . 3_565 ?
O21 Mo1 O1P 81.39(8) . 3_565 ?
O1AS Mo1 O1P 80.75(8) 3_565 3_565 ?
O2B Mo1 O1P 70.69(7) 3_565 3_565 ?
O1A Mo1 Mo2 101.76(7) . . ?
O12 Mo1 Mo2 48.15(6) . . ?
O21 Mo1 Mo2 48.66(6) . . ?
O1AS Mo1 Mo2 132.29(6) 3_565 . ?
O2B Mo1 Mo2 133.77(5) 3_565 . ?
O1P Mo1 Mo2 88.40(5) 3_565 . ?
O2A Mo2 O12 106.80(10) . . ?
O2A Mo2 O21 101.64(9) . . ?
O12 Mo2 O21 94.92(8) . . ?
O2A Mo2 O2AS 96.96(9) . . ?
O12 Mo2 O2AS 83.50(8) . . ?
O21 Mo2 O2AS 160.95(8) . . ?
O2A Mo2 O2B 96.97(9) . . ?
O12 Mo2 O2B 155.04(8) . . ?
O21 Mo2 O2B 87.47(8) . . ?
O2AS Mo2 O2B 86.24(8) . . ?
O2A Mo2 O1P 167.01(9) . . ?
O12 Mo2 O1P 84.83(8) . . ?
O21 Mo2 O1P 82.68(8) . . ?
O2AS Mo2 O1P 78.27(8) . . ?
O2B Mo2 O1P 70.81(7) . . ?
O2A Mo2 Mo1 101.28(7) . . ?
O12 Mo2 Mo1 48.08(6) . . ?
O21 Mo2 Mo1 48.44(6) . . ?
O2AS Mo2 Mo1 131.31(6) . . ?
O2B Mo2 Mo1 134.70(5) . . ?
O1P Mo2 Mo1 90.77(5) . . ?
O2AS As O1AS 109.09(10) . . ?
O2AS As C2AS 108.04(13) . . ?
O1AS As C2AS 106.05(13) . . ?
O2AS As C1AS 110.90(13) . . ?
O1AS As C1AS 110.20(13) . . ?
C2AS As C1AS 112.39(16) . . ?
P O1P Mo2 124.38(11) . . ?
P O1P Mo1 126.00(11) . 2_665 ?
Mo2 O1P Mo1 101.51(8) . 2_665 ?
As O1AS Mo1 126.86(11) . 2_665 ?
As O2AS Mo2 127.36(11) . . ?
Mo1 O2B Mo2 116.46(9) 2_665 . ?
Mo1 O12 Mo2 83.77(8) . . ?
Mo1 O21 Mo2 82.90(8) . . ?
Mo1 O21 Na1 134.13(10) . . ?
Mo2 O21 Na1 132.79(10) . . ?
O21 Na1 O21 180.0 2_665 14_455 ?
O21 Na1 O21 96.84(7) 2_665 3_565 ?
O21 Na1 O21 83.16(7) 14_455 3_565 ?
O21 Na1 O21 96.84(7) 2_665 . ?
O21 Na1 O21 83.16(7) 14_455 . ?
O21 Na1 O21 96.84(7) 3_565 . ?
O21 Na1 O21 83.16(7) 2_665 15 ?
O21 Na1 O21 96.84(7) 14_455 15 ?
O21 Na1 O21 180.0 3_565 15 ?
O21 Na1 O21 83.16(7) . 15 ?
O21 Na1 O21 83.16(7) 2_665 13_565 ?
O21 Na1 O21 96.84(7) 14_455 13_565 ?
O21 Na1 O21 83.16(7) 3_565 13_565 ?
O21 Na1 O21 180.0 . 13_565 ?
O21 Na1 O21 96.84(7) 15 13_565 ?
O4W Na2 O3W 87.0(6) 17_455 . ?
O4W Na2 O4W 112.0(7) 17_455 . ?
O3W Na2 O4W 75.6(6) . . ?
O4W Na2 O5W 86.5(6) 17_455 7_554 ?
O3W Na2 O5W 151.5(8) . 7_554 ?
O4W Na2 O5W 81.2(5) . 7_554 ?
O4W Na2 O2W 103.6(6) 17_455 10_676 ?
O3W Na2 O2W 64.4(5) . 10_676 ?
O4W Na2 O2W 124.0(7) . 10_676 ?
O5W Na2 O2W 144.1(7) 7_554 10_676 ?
O4W Na2 Na2 52.4(4) 17_455 17_455 ?
O3W Na2 Na2 103.5(7) . 17_455 ?
O4W Na2 Na2 68.7(7) . 17_455 ?
O5W Na2 Na2 51.8(2) 7_554 17_455 ?
O2W Na2 Na2 155.0(7) 10_676 17_455 ?
O4W Na2 Na2 130.4(7) 17_455 18_655 ?
O3W Na2 Na2 116.0(8) . 18_655 ?
O4W Na2 Na2 45.1(6) . 18_655 ?
O5W Na2 Na2 51.8(2) 7_554 18_655 ?
O2W Na2 Na2 125.8(6) 10_676 18_655 ?
Na2 Na2 Na2 78.9(8) 17_455 18_655 ?
O4W Na2 Na2 113.8(6) 17_455 2_775 ?
O3W Na2 Na2 159.2(9) . 2_775 ?
O4W Na2 Na2 95.2(5) . 2_775 ?
O5W Na2 Na2 38.2(2) 7_554 2_775 ?
O2W Na2 Na2 108.5(5) 10_676 2_775 ?
Na2 Na2 Na2 89.999(6) 17_455 2_775 ?
Na2 Na2 Na2 50.5(4) 18_655 2_775 ?
O4W Na2 Na2 54.0(6) 17_455 3_575 ?
O3W Na2 Na2 140.6(9) . 3_575 ?
O4W Na2 Na2 111.1(4) . 3_575 ?
O5W Na2 Na2 38.2(2) 7_554 3_575 ?
O2W Na2 Na2 124.7(4) 10_676 3_575 ?
Na2 Na2 Na2 50.5(4) 17_455 3_575 ?
Na2 Na2 Na2 90.003(3) 18_655 3_575 ?
Na2 Na2 Na2 59.999(1) 2_775 3_575 ?
Na2 O4W Na2 82.5(7) 18_655 . ?
Na2 O5W Na2 103.6(5) 4_445 5_665 ?
Na2 O5W Na2 180.0 4_445 10_676 ?
Na2 O5W Na2 76.4(5) 5_665 10_676 ?
Na2 O5W Na2 76.4(5) 4_445 11_456 ?
Na2 O5W Na2 180.0 5_665 11_456 ?
Na2 O5W Na2 103.6(5) 10_676 11_456 ?
Na2 O5W Na2 76.4(5) 4_445 12_656 ?
Na2 O5W Na2 76.4(5) 5_665 12_656 ?
Na2 O5W Na2 103.6(5) 10_676 12_656 ?
Na2 O5W Na2 103.6(5) 11_456 12_656 ?
Na2 O5W Na2 103.6(5) 4_445 6_465 ?
Na2 O5W Na2 103.6(5) 5_665 6_465 ?
Na2 O5W Na2 76.4(5) 10_676 6_465 ?
Na2 O5W Na2 76.4(5) 11_456 6_465 ?
Na2 O5W Na2 180.0 12_656 6_465 ?



_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_try_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2406188'
loop_
_audit_author_name
_audit_author_address
'Bassem S Bassil'
;Constructor University Bremen
Germany
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H45 As3 F Mo6 N Na O32 P'
_chemical_formula_weight         1588.85

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'
F F 0.0171 0.0103 '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'
As As 0.0499 2.0058 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.7297(3)
_cell_length_b                   19.7297(3)
_cell_length_c                   19.3919(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6537.2(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20953
_cell_measurement_theta_min      2.6380
_cell_measurement_theta_max      30.0250

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_F_000             4596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.081
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.43.97a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            36414
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         29.778
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3705
_reflns_number_gt                3200
_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       
'CrysAlisPro system (CCD 43.97a 64-bit (release 21-11-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0630P)²+95.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3705
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.922
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.186

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 0.40974(2) 0.56286(2) 1.04616(2) 0.01577(11) Uani 1 1 d . . . . .
Mo2 Mo 0.25879(2) 0.48484(2) 1.04785(2) 0.01631(11) Uani 1 1 d . . . . .
P P 0.3333 0.6667 0.96837(9) 0.0127(3) Uani 1 3 d S T P . .
As As 0.58006(3) 0.66720(3) 0.96119(3) 0.02544(13) Uani 1 1 d . . . . .
O1P O 0.40825(17) 0.66790(17) 0.99470(16) 0.0181(6) Uani 1 1 d . . . . .
O1A O 0.49584(17) 0.66853(17) 1.09312(16) 0.0184(6) Uani 1 1 d . . . . .
O1B O 0.43180(19) 0.50218(19) 1.08895(17) 0.0227(6) Uani 1 1 d . . . . .
O1AS O 0.57509(19) 0.75028(19) 0.97149(18) 0.0264(7) Uani 1 1 d . . . . .
O2AS O 0.48914(18) 0.58899(19) 0.96668(16) 0.0220(6) Uani 1 1 d . . . . .
O2 O 0.24159(19) 0.40340(18) 1.09090(18) 0.0253(7) Uani 1 1 d . . . . .
O12 O 0.33357(18) 0.50101(18) 0.97647(16) 0.0208(6) Uani 1 1 d . . . . .
O21 O 0.33395(16) 0.56769(16) 1.10765(15) 0.0155(5) Uani 1 1 d . . . . .
C1AS C 0.6171(4) 0.6706(4) 0.8703(3) 0.0478(16) Uani 1 1 d . . . . .
C1P C 0.3333 0.6667 0.8787(5) 0.043(2) Uani 1 3 d S T P . .
C2AS C 0.6476(3) 0.6624(4) 1.0296(4) 0.0417(14) Uani 1 1 d . . . . .
C2P C 0.3985(10) 0.6660(10) 0.8444(9) 0.035(3) Uiso 0.3333 1 d . . P . .
C3P C 0.4043(11) 0.6654(11) 0.7743(10) 0.040(4) Uiso 0.3333 1 d . . P . .
C4P C 0.3437(17) 0.6208(17) 0.7473(14) 0.025(5) Uiso 0.1667 1 d . . P . .
F1 F 0.3333 0.6667 0.6667 0.047(6) Uiso 0.3334 6 d S . P . .
F1A F 0.3441(14) 0.6022(13) 0.6772(11) 0.045(5) Uiso 0.1667 1 d . . P . .
Na1 Na 0.6667 0.3333 0.8333 0.0135(7) Uani 1 6 d S T P . .
Na2 Na 0.4195(11) 0.5816(11) 0.5989(10) 0.024(4) Uiso 0.1 1 d . . P . .
O1W O 0.8347(3) 0.5946(3) 0.5118(2) 0.0500(12) Uani 1 1 d . . . . .
O2W O 0.9008(4) 0.4944(4) 0.5112(3) 0.0534(15) Uiso 0.75 1 d . . P . .
O3W O 0.4569(5) 0.5238(5) 0.6144(4) 0.0422(19) Uiso 0.5 1 d . . P . .
O4W O 0.4584(13) 0.5372(12) 0.6980(11) 0.058(5) Uiso 0.25 1 d . . P . .
O5W O 0.3627(14) 0.4940(13) 0.7153(12) 0.065(6) Uiso 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1B 1.683(3) . ?
Mo1 O12 1.934(3) . ?
Mo1 O21 1.952(3) . ?
Mo1 O2AS 2.071(3) . ?
Mo1 O1A 2.126(3) . ?
Mo1 O1P 2.314(3) . ?
Mo1 Mo2 2.5799(5) . ?
Mo2 O2 1.688(3) . ?
Mo2 O12 1.930(3) . ?
Mo2 O21 1.947(3) . ?
Mo2 O1AS 2.088(3) 3_565 ?
Mo2 O1A 2.109(3) 3_565 ?
Mo2 O1P 2.340(3) 3_565 ?
P O1P 1.552(3) 2_665 ?
P O1P 1.552(3) 3_565 ?
P O1P 1.552(3) . ?
P C1P 1.739(10) . ?
As O2AS 1.686(3) . ?
As O1AS 1.702(3) . ?
As C1AS 1.895(5) . ?
As C2AS 1.916(6) . ?
O1P Mo2 2.340(3) 2_665 ?
O1A Mo2 2.109(3) 2_665 ?
O1AS Mo2 2.088(3) 2_665 ?
O21 Na1 2.269(3) 4_455 ?
C1P C2P 1.453(17) 2_665 ?
C1P C2P 1.453(18) 3_565 ?
C1P C2P 1.453(17) . ?
C2P C3P 1.37(2) . ?
C2P Na2 2.88(3) 15_556 ?
C3P C4P 1.19(3) . ?
C3P C4P 1.54(3) 2_665 ?
C3P Na2 2.02(3) 15_556 ?
C4P F1A 1.41(4) . ?
C4P C3P 1.54(3) 3_565 ?
C4P C4P 1.77(5) 2_665 ?
C4P C4P 1.77(5) 3_565 ?
C4P F1 1.87(3) . ?
C4P Na2 2.25(3) 14_456 ?
C4P Na2 2.94(3) 15_556 ?
F1 F1A 1.41(2) 15_556 ?
F1 F1A 1.41(2) 14_456 ?
F1 F1A 1.41(2) 3_565 ?
F1 F1A 1.41(2) 2_665 ?
F1 F1A 1.41(2) . ?
F1 F1A 1.41(2) 13_566 ?
F1 C4P 1.87(3) 15_556 ?
F1 C4P 1.87(3) 14_456 ?
F1 C4P 1.87(3) 3_565 ?
F1 C4P 1.87(3) 2_665 ?
F1 C4P 1.87(3) 13_566 ?
F1A F1A 1.45(2) 15_556 ?
F1A F1A 1.45(2) 14_456 ?
F1A Na2 2.29(3) 14_456 ?
F1A Na2 2.30(3) . ?
Na1 O21 2.269(3) 9_554 ?
Na1 O21 2.269(3) 12_657 ?
Na1 O21 2.269(3) 11_557 ?
Na1 O21 2.269(3) 10_667 ?
Na1 O21 2.269(3) 8_654 ?
Na1 O21 2.269(3) 7_544 ?
Na2 O3W 1.67(2) . ?
Na2 C3P 2.02(3) 14_456 ?
Na2 C4P 2.25(3) 15_556 ?
Na2 F1A 2.29(3) 15_556 ?
Na2 O5W 2.30(3) 15_556 ?
Na2 O4W 2.39(3) . ?
Na2 O2W 2.54(2) 11_566 ?
Na2 O5W 2.72(3) . ?
Na2 C2P 2.88(3) 14_456 ?
Na2 C4P 2.94(3) 14_456 ?
Na2 Na2 3.93(3) 14_456 ?
O2W Na2 2.54(2) 12_656 ?
O3W O4W 1.64(2) . ?
O4W O5W 1.67(3) . ?
O5W Na2 2.30(3) 14_456 ?

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 O12 106.94(15) . . ?
O1B Mo1 O21 102.15(14) . . ?
O12 Mo1 O21 94.89(13) . . ?
O1B Mo1 O2AS 96.40(14) . . ?
O12 Mo1 O2AS 83.65(13) . . ?
O21 Mo1 O2AS 160.96(12) . . ?
O1B Mo1 O1A 97.03(14) . . ?
O12 Mo1 O1A 154.95(13) . . ?
O21 Mo1 O1A 86.93(12) . . ?
O2AS Mo1 O1A 86.59(12) . . ?
O1B Mo1 O1P 166.78(14) . . ?
O12 Mo1 O1P 84.83(12) . . ?
O21 Mo1 O1P 82.34(11) . . ?
O2AS Mo1 O1P 78.62(12) . . ?
O1A Mo1 O1P 70.62(11) . . ?
O1B Mo1 Mo2 101.62(11) . . ?
O12 Mo1 Mo2 48.04(9) . . ?
O21 Mo1 Mo2 48.50(8) . . ?
O2AS Mo1 Mo2 131.45(9) . . ?
O1A Mo1 Mo2 134.24(8) . . ?
O1P Mo1 Mo2 90.69(7) . . ?
O2 Mo2 O12 106.58(15) . . ?
O2 Mo2 O21 102.17(15) . . ?
O12 Mo2 O21 95.16(12) . . ?
O2 Mo2 O1AS 94.92(15) . 3_565 ?
O12 Mo2 O1AS 84.68(13) . 3_565 ?
O21 Mo2 O1AS 162.17(13) . 3_565 ?
O2 Mo2 O1A 99.76(14) . 3_565 ?
O12 Mo2 O1A 152.49(13) . 3_565 ?
O21 Mo2 O1A 86.82(12) . 3_565 ?
O1AS Mo2 O1A 85.29(12) 3_565 3_565 ?
O2 Mo2 O1P 169.54(14) . 3_565 ?
O12 Mo2 O1P 82.80(12) . 3_565 ?
O21 Mo2 O1P 81.16(11) . 3_565 ?
O1AS Mo2 O1P 81.13(12) 3_565 3_565 ?
O1A Mo2 O1P 70.37(11) 3_565 3_565 ?
O2 Mo2 Mo1 101.35(11) . . ?
O12 Mo2 Mo1 48.17(9) . . ?
O21 Mo2 Mo1 48.64(8) . . ?
O1AS Mo2 Mo1 132.70(10) 3_565 . ?
O1A Mo2 Mo1 133.72(8) 3_565 . ?
O1P Mo2 Mo1 88.32(7) 3_565 . ?
O1P P O1P 109.75(13) 2_665 3_565 ?
O1P P O1P 109.74(13) 2_665 . ?
O1P P O1P 109.74(13) 3_565 . ?
O1P P C1P 109.20(13) 2_665 . ?
O1P P C1P 109.20(13) 3_565 . ?
O1P P C1P 109.20(13) . . ?
O2AS As O1AS 109.07(16) . . ?
O2AS As C1AS 107.8(2) . . ?
O1AS As C1AS 106.4(2) . . ?
O2AS As C2AS 111.0(2) . . ?
O1AS As C2AS 110.0(2) . . ?
C1AS As C2AS 112.4(3) . . ?
P O1P Mo1 124.49(16) . . ?
P O1P Mo2 125.76(16) . 2_665 ?
Mo1 O1P Mo2 101.62(11) . 2_665 ?
Mo2 O1A Mo1 116.78(14) 2_665 . ?
As O1AS Mo2 127.61(18) . 2_665 ?
As O2AS Mo1 126.96(17) . . ?
Mo2 O12 Mo1 83.79(12) . . ?
Mo2 O21 Mo1 82.86(11) . . ?
Mo2 O21 Na1 133.89(14) . 4_455 ?
Mo1 O21 Na1 133.17(14) . 4_455 ?
C2P C1P C2P 100.8(9) 2_665 3_565 ?
C2P C1P C2P 100.8(9) 2_665 . ?
C2P C1P C2P 100.8(9) 3_565 . ?
C2P C1P P 117.2(7) 2_665 . ?
C2P C1P P 117.2(7) 3_565 . ?
C2P C1P P 117.2(7) . . ?
C3P C2P C1P 122.3(15) . . ?
C3P C2P Na2 39.4(10) . 15_556 ?
C1P C2P Na2 135.8(10) . 15_556 ?
C4P C3P C2P 113(2) . . ?
C4P C3P C4P 80(3) . 2_665 ?
C2P C3P C4P 105.8(17) . 2_665 ?
C4P C3P Na2 130.9(19) . 15_556 ?
C2P C3P Na2 115.1(14) . 15_556 ?
C4P C3P Na2 77.2(14) 2_665 15_556 ?
C3P C4P F1A 119(3) . . ?
C3P C4P C3P 127(3) . 3_565 ?
F1A C4P C3P 113(2) . 3_565 ?
C3P C4P C4P 59(2) . 2_665 ?
F1A C4P C4P 104.2(15) . 2_665 ?
C3P C4P C4P 96.8(16) 3_565 2_665 ?
C3P C4P C4P 112(2) . 3_565 ?
F1A C4P C4P 101.8(16) . 3_565 ?
C3P C4P C4P 41.5(17) 3_565 3_565 ?
C4P C4P C4P 60.000(7) 2_665 3_565 ?
C3P C4P F1 109(2) . . ?
F1A C4P F1 48.3(12) . . ?
C3P C4P F1 94.9(16) 3_565 . ?
C4P C4P F1 61.7(7) 2_665 . ?
C4P C4P F1 61.7(7) 3_565 . ?
C3P C4P Na2 147(2) . 14_456 ?
F1A C4P Na2 73.6(16) . 14_456 ?
C3P C4P Na2 61.0(13) 3_565 14_456 ?
C4P C4P Na2 153(2) 2_665 14_456 ?
C4P C4P Na2 93(2) 3_565 14_456 ?
F1 C4P Na2 101.9(13) . 14_456 ?
C3P C4P Na2 31.2(13) . 15_556 ?
F1A C4P Na2 90.3(17) . 15_556 ?
C3P C4P Na2 144.5(17) 3_565 15_556 ?
C4P C4P Na2 49.8(16) 2_665 15_556 ?
C4P C4P Na2 109.6(16) 3_565 15_556 ?
F1 C4P Na2 80.3(10) . 15_556 ?
Na2 C4P Na2 154.5(13) 14_456 15_556 ?
F1A F1 F1A 117.9(5) 15_556 14_456 ?
F1A F1 F1A 180.0 15_556 3_565 ?
F1A F1 F1A 62.1(5) 14_456 3_565 ?
F1A F1 F1A 62.1(5) 15_556 2_665 ?
F1A F1 F1A 180.0 14_456 2_665 ?
F1A F1 F1A 117.9(5) 3_565 2_665 ?
F1A F1 F1A 62.1(5) 15_556 . ?
F1A F1 F1A 62.1(5) 14_456 . ?
F1A F1 F1A 117.9(5) 3_565 . ?
F1A F1 F1A 117.9(5) 2_665 . ?
F1A F1 F1A 117.9(5) 15_556 13_566 ?
F1A F1 F1A 117.9(5) 14_456 13_566 ?
F1A F1 F1A 62.1(5) 3_565 13_566 ?
F1A F1 F1A 62.1(5) 2_665 13_566 ?
F1A F1 F1A 179.996(14) . 13_566 ?
F1A F1 C4P 48.5(13) 15_556 15_556 ?
F1A F1 C4P 99.7(13) 14_456 15_556 ?
F1A F1 C4P 131.5(13) 3_565 15_556 ?
F1A F1 C4P 80.3(13) 2_665 15_556 ?
F1A F1 C4P 82.6(13) . 15_556 ?
F1A F1 C4P 97.4(13) 13_566 15_556 ?
F1A F1 C4P 97.4(13) 15_556 14_456 ?
F1A F1 C4P 48.5(13) 14_456 14_456 ?
F1A F1 C4P 82.6(13) 3_565 14_456 ?
F1A F1 C4P 131.5(13) 2_665 14_456 ?
F1A F1 C4P 80.3(13) . 14_456 ?
F1A F1 C4P 99.7(13) 13_566 14_456 ?
C4P F1 C4P 56.6(14) 15_556 14_456 ?
F1A F1 C4P 131.5(13) 15_556 3_565 ?
F1A F1 C4P 80.3(13) 14_456 3_565 ?
F1A F1 C4P 48.5(13) 3_565 3_565 ?
F1A F1 C4P 99.7(13) 2_665 3_565 ?
F1A F1 C4P 97.4(13) . 3_565 ?
F1A F1 C4P 82.6(13) 13_566 3_565 ?
C4P F1 C4P 180.0(9) 15_556 3_565 ?
C4P F1 C4P 123.4(15) 14_456 3_565 ?
F1A F1 C4P 82.6(13) 15_556 2_665 ?
F1A F1 C4P 131.5(13) 14_456 2_665 ?
F1A F1 C4P 97.4(13) 3_565 2_665 ?
F1A F1 C4P 48.5(13) 2_665 2_665 ?
F1A F1 C4P 99.7(13) . 2_665 ?
F1A F1 C4P 80.3(13) 13_566 2_665 ?
C4P F1 C4P 123.4(15) 15_556 2_665 ?
C4P F1 C4P 180.0 14_456 2_665 ?
C4P F1 C4P 56.6(14) 3_565 2_665 ?
F1A F1 C4P 99.7(13) 15_556 13_566 ?
F1A F1 C4P 97.4(13) 14_456 13_566 ?
F1A F1 C4P 80.3(13) 3_565 13_566 ?
F1A F1 C4P 82.6(13) 2_665 13_566 ?
F1A F1 C4P 131.5(13) . 13_566 ?
F1A F1 C4P 48.5(13) 13_566 13_566 ?
C4P F1 C4P 56.6(14) 15_556 13_566 ?
C4P F1 C4P 56.6(14) 14_456 13_566 ?
C4P F1 C4P 123.4(14) 3_565 13_566 ?
C4P F1 C4P 123.4(14) 2_665 13_566 ?
F1A F1 C4P 80.3(13) 15_556 . ?
F1A F1 C4P 82.6(13) 14_456 . ?
F1A F1 C4P 99.7(13) 3_565 . ?
F1A F1 C4P 97.4(13) 2_665 . ?
F1A F1 C4P 48.5(13) . . ?
F1A F1 C4P 131.5(13) 13_566 . ?
C4P F1 C4P 123.4(14) 15_556 . ?
C4P F1 C4P 123.4(14) 14_456 . ?
C4P F1 C4P 56.6(14) 3_565 . ?
C4P F1 C4P 56.6(14) 2_665 . ?
C4P F1 C4P 180.0 13_566 . ?
C4P F1A F1 83.2(17) . . ?
C4P F1A F1A 97(2) . 15_556 ?
F1 F1A F1A 59.0(2) . 15_556 ?
C4P F1A F1A 100(2) . 14_456 ?
F1 F1A F1A 59.0(2) . 14_456 ?
F1A F1A F1A 112.3(15) 15_556 14_456 ?
C4P F1A Na2 70.3(15) . 14_456 ?
F1 F1A Na2 118.2(14) . 14_456 ?
F1A F1A Na2 167(2) 15_556 14_456 ?
F1A F1A Na2 71.8(15) 14_456 14_456 ?
C4P F1A Na2 140.5(19) . . ?
F1 F1A Na2 117.9(14) . . ?
F1A F1A Na2 71.4(17) 15_556 . ?
F1A F1A Na2 120(2) 14_456 . ?
Na2 F1A Na2 117.8(11) 14_456 . ?
O21 Na1 O21 180.0 9_554 12_657 ?
O21 Na1 O21 83.21(10) 9_554 11_557 ?
O21 Na1 O21 96.79(10) 12_657 11_557 ?
O21 Na1 O21 83.21(10) 9_554 10_667 ?
O21 Na1 O21 96.79(10) 12_657 10_667 ?
O21 Na1 O21 96.79(10) 11_557 10_667 ?
O21 Na1 O21 96.79(10) 9_554 8_654 ?
O21 Na1 O21 83.21(10) 12_657 8_654 ?
O21 Na1 O21 180.0 11_557 8_654 ?
O21 Na1 O21 83.21(10) 10_667 8_654 ?
O21 Na1 O21 96.79(10) 9_554 7_544 ?
O21 Na1 O21 83.21(10) 12_657 7_544 ?
O21 Na1 O21 83.21(10) 11_557 7_544 ?
O21 Na1 O21 180.0 10_667 7_544 ?
O21 Na1 O21 96.79(10) 8_654 7_544 ?
O3W Na2 C3P 148.6(13) . 14_456 ?
O3W Na2 C4P 169.6(14) . 15_556 ?
C3P Na2 C4P 41.8(9) 14_456 15_556 ?
O3W Na2 F1A 137.2(12) . 15_556 ?
C3P Na2 F1A 69.1(9) 14_456 15_556 ?
C4P Na2 F1A 36.1(9) 15_556 15_556 ?
O3W Na2 O5W 94.6(10) . 15_556 ?
C3P Na2 O5W 115.5(11) 14_456 15_556 ?
C4P Na2 O5W 75.2(11) 15_556 15_556 ?
F1A Na2 O5W 64.5(9) 15_556 15_556 ?
O3W Na2 F1A 123.3(12) . . ?
C3P Na2 F1A 64.0(9) 14_456 . ?
C4P Na2 F1A 57.4(10) 15_556 . ?
F1A Na2 F1A 36.8(8) 15_556 . ?
O5W Na2 F1A 97.6(11) 15_556 . ?
O3W Na2 O4W 43.3(7) . . ?
C3P Na2 O4W 143.5(12) 14_456 . ?
C4P Na2 O4W 131.4(12) 15_556 . ?
F1A Na2 O4W 95.4(10) 15_556 . ?
O5W Na2 O4W 83.5(10) 15_556 . ?
F1A Na2 O4W 83.6(10) . . ?
O3W Na2 O2W 77.2(8) . 11_566 ?
C3P Na2 O2W 99.2(9) 14_456 11_566 ?
C4P Na2 O2W 102.3(10) 15_556 11_566 ?
F1A Na2 O2W 128.3(10) 15_556 11_566 ?
O5W Na2 O2W 78.3(8) 15_556 11_566 ?
F1A Na2 O2W 159.4(10) . 11_566 ?
O4W Na2 O2W 115.6(9) . 11_566 ?
O3W Na2 O5W 66.3(8) . . ?
C3P Na2 O5W 106.9(10) 14_456 . ?
C4P Na2 O5W 115.2(11) 15_556 . ?
F1A Na2 O5W 86.8(10) 15_556 . ?
O5W Na2 O5W 112.4(8) 15_556 . ?
F1A Na2 O5W 57.8(9) . . ?
O4W Na2 O5W 37.5(8) . . ?
O2W Na2 O5W 142.4(9) 11_566 . ?
O3W Na2 C2P 136.1(11) . 14_456 ?
C3P Na2 C2P 25.5(7) 14_456 14_456 ?
C4P Na2 C2P 52.0(9) 15_556 14_456 ?
F1A Na2 C2P 86.7(9) 15_556 14_456 ?
O5W Na2 C2P 110.8(10) 15_556 14_456 ?
F1A Na2 C2P 89.2(9) . 14_456 ?
O4W Na2 C2P 164.8(10) . 14_456 ?
O2W Na2 C2P 73.8(6) 11_566 14_456 ?
O5W Na2 C2P 128.0(9) . 14_456 ?
O3W Na2 C4P 152.3(12) . 14_456 ?
C3P Na2 C4P 17.9(8) 14_456 14_456 ?
C4P Na2 C4P 36.9(13) 15_556 14_456 ?
F1A Na2 C4P 54.8(9) 15_556 14_456 ?
O5W Na2 C4P 111.4(10) 15_556 14_456 ?
F1A Na2 C4P 46.2(8) . 14_456 ?
O4W Na2 C4P 128.0(11) . 14_456 ?
O2W Na2 C4P 116.2(9) 11_566 14_456 ?
O5W Na2 C4P 94.0(9) . 14_456 ?
C2P Na2 C4P 43.0(7) 14_456 14_456 ?
O3W Na2 Na2 99.4(10) . 14_456 ?
C3P Na2 Na2 72.9(6) 14_456 14_456 ?
C4P Na2 Na2 84.7(8) 15_556 14_456 ?
F1A Na2 Na2 67.6(7) 15_556 14_456 ?
O5W Na2 Na2 122.3(10) 15_556 14_456 ?
F1A Na2 Na2 31.1(7) . 14_456 ?
O4W Na2 Na2 70.6(9) . 14_456 ?
O2W Na2 Na2 159.4(8) 11_566 14_456 ?
O5W Na2 Na2 34.8(7) . 14_456 ?
C2P Na2 Na2 96.5(5) 14_456 14_456 ?
C4P Na2 Na2 59.2(6) 14_456 14_456 ?
O4W O3W Na2 92.6(11) . . ?
O3W O4W O5W 101.1(15) . . ?
O3W O4W Na2 44.1(8) . . ?
O5W O4W Na2 82.1(13) . . ?
O4W O5W Na2 153.0(16) . 14_456 ?
O4W O5W Na2 60.5(11) . . ?
Na2 O5W Na2 102.8(11) 14_456 . ?



_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_try_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2406189'
loop_
_audit_author_name
_audit_author_address
'Bassem S Bassil'
;Constructor University Bremen
Germany
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H45.60 As3 Cl0.50 Mo6 N0.90 Na1.60 O35 P'
_chemical_formula_weight         1600.53

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'
As As 0.0499 2.0058 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.6852(3)
_cell_length_b                   19.6852(3)
_cell_length_c                   18.9794(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6369.3(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39206
_cell_measurement_theta_min      2.4400
_cell_measurement_theta_max      33.9040

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_F_000             4632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.227
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.43.97a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            70017
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.456
_diffrn_reflns_theta_max         34.095
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5431
_reflns_number_gt                4379
_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       
'CrysAlisPro system (CCD 43.97a 64-bit (release 21-11-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0800P)²+75.0000P] 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         5431
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.672
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.241

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 0.25739(2) 0.77137(2) 0.28971(2) 0.01726(9) Uani 1 1 d . . . . .
Mo2 Mo 0.40876(2) 0.84880(2) 0.28837(2) 0.01732(9) Uani 1 1 d . . . . .
As As 0.08703(3) 0.66716(3) 0.37690(2) 0.02591(11) Uani 1 1 d . . . . .
P P 0.3333 0.6667 0.37238(7) 0.0071(2) Uani 1 3 d S T P . .
Na Na 0.3333 0.6667 0.1667 0.0144(6) Uani 1 6 d S T P . .
O21 O 0.33330(15) 0.76593(16) 0.22762(14) 0.0167(5) Uani 1 1 d . . . . .
O12 O 0.33364(17) 0.83310(18) 0.36111(15) 0.0219(5) Uani 1 1 d . . . . .
O2B O 0.49473(16) 0.82913(16) 0.24184(15) 0.0187(5) Uani 1 1 d . . . . .
O1P O 0.40815(17) 0.74267(17) 0.34380(16) 0.0210(5) Uani 1 1 d . . . . .
O1A O 0.23632(18) 0.83263(18) 0.24535(16) 0.0242(6) Uani 1 1 d . . . . .
O2AS O 0.09257(18) 0.58443(18) 0.36672(17) 0.0255(6) Uani 1 1 d . . . . .
O2A O 0.42674(19) 0.93071(18) 0.24419(17) 0.0252(6) Uani 1 1 d . . . . .
O1AS O 0.17705(18) 0.74581(18) 0.37015(16) 0.0239(6) Uani 1 1 d . . . . .
C2AS C 0.0189(3) 0.6703(3) 0.3088(3) 0.0363(10) Uani 1 1 d . . . . .
H2AA H -0.0332 0.6238 0.3138 0.055 Uiso 1 1 calc R U . . .
H2AB H 0.0152 0.7176 0.3157 0.055 Uiso 1 1 calc R U . . .
H2AC H 0.0394 0.6710 0.2616 0.055 Uiso 1 1 calc R U . . .
C1AS C 0.0497(4) 0.6637(4) 0.4692(3) 0.0441(13) Uani 1 1 d . . . . .
H1AA H -0.0030 0.6179 0.4740 0.066 Uiso 1 1 calc R U . . .
H1AB H 0.0851 0.6597 0.5031 0.066 Uiso 1 1 calc R U . . .
H1AC H 0.0476 0.7116 0.4784 0.066 Uiso 1 1 calc R U . . .
C1P C 0.3333 0.6667 0.4666(6) 0.056(3) Uani 1 3 d S T P . .
O1W O 0.5916(3) 0.7579(3) 0.4946(2) 0.0582(13) Uani 1 1 d . . . . .
O2W O 0.4815(4) 0.5982(4) 0.4948(4) 0.088(2) Uani 1 1 d . . . . .
O3W O 0.4504(6) 0.5170(6) 0.6177(5) 0.082(2) Uiso 0.75 1 d . . P . .
O4W O 0.2045(13) 0.7158(14) 0.6027(12) 0.060(5) Uiso 0.25 1 d . . P . .
O5W O 0.5049(16) 0.7345(17) 0.6079(14) 0.077(7) Uiso 0.25 1 d . . P . .
O6W O 0.4301(14) 0.7509(14) 0.5242(12) 0.065(5) Uiso 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1A 1.684(3) . ?
Mo1 O12 1.934(3) . ?
Mo1 O21 1.948(3) . ?
Mo1 O1AS 2.071(3) . ?
Mo1 O2B 2.125(3) 2_665 ?
Mo1 O1P 2.323(3) 2_665 ?
Mo1 Mo2 2.5809(5) . ?
Mo2 O2A 1.690(3) . ?
Mo2 O12 1.932(3) . ?
Mo2 O21 1.943(3) . ?
Mo2 O2AS 2.081(3) 3_565 ?
Mo2 O2B 2.109(3) . ?
Mo2 O1P 2.334(3) . ?
As O1AS 1.676(3) . ?
As O2AS 1.697(3) . ?
As C2AS 1.885(5) . ?
As C1AS 1.888(5) . ?
P O1P 1.580(3) . ?
P O1P 1.581(3) 2_665 ?
P O1P 1.581(3) 3_565 ?
P C1P 1.788(12) . ?
Na O21 2.271(3) 13_565 ?
Na O21 2.271(3) 14_455 ?
Na O21 2.271(3) 2_665 ?
Na O21 2.271(3) . ?
Na O21 2.271(3) 3_565 ?
Na O21 2.271(3) 15 ?
O2B Mo1 2.125(3) 3_565 ?
O1P Mo1 2.323(3) 3_565 ?
O2AS Mo2 2.081(3) 2_665 ?
O4W O5W 1.15(3) 2_665 ?
O5W O4W 1.15(3) 3_565 ?

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
O1A Mo1 O12 106.98(14) . . ?
O1A Mo1 O21 101.96(13) . . ?
O12 Mo1 O21 94.75(12) . . ?
O1A Mo1 O1AS 96.37(14) . . ?
O12 Mo1 O1AS 83.95(12) . . ?
O21 Mo1 O1AS 161.15(12) . . ?
O1A Mo1 O2B 97.13(13) . 2_665 ?
O12 Mo1 O2B 154.83(12) . 2_665 ?
O21 Mo1 O2B 87.05(11) . 2_665 ?
O1AS Mo1 O2B 86.36(11) . 2_665 ?
O1A Mo1 O1P 166.85(13) . 2_665 ?
O12 Mo1 O1P 84.62(12) . 2_665 ?
O21 Mo1 O1P 82.77(11) . 2_665 ?
O1AS Mo1 O1P 78.38(11) . 2_665 ?
O2B Mo1 O1P 70.68(10) 2_665 2_665 ?
O1A Mo1 Mo2 101.37(11) . . ?
O12 Mo1 Mo2 48.08(9) . . ?
O21 Mo1 Mo2 48.36(8) . . ?
O1AS Mo1 Mo2 131.81(9) . . ?
O2B Mo1 Mo2 134.23(7) 2_665 . ?
O1P Mo1 Mo2 90.96(7) 2_665 . ?
O2A Mo2 O12 106.59(14) . . ?
O2A Mo2 O21 102.36(14) . . ?
O12 Mo2 O21 94.99(12) . . ?
O2A Mo2 O2AS 95.38(14) . 3_565 ?
O12 Mo2 O2AS 84.53(12) . 3_565 ?
O21 Mo2 O2AS 161.58(12) . 3_565 ?
O2A Mo2 O2B 99.37(14) . . ?
O12 Mo2 O2B 152.90(12) . . ?
O21 Mo2 O2B 86.80(11) . . ?
O2AS Mo2 O2B 85.45(11) 3_565 . ?
O2A Mo2 O1P 169.24(13) . . ?
O12 Mo2 O1P 82.74(12) . . ?
O21 Mo2 O1P 81.74(11) . . ?
O2AS Mo2 O1P 79.93(11) 3_565 . ?
O2B Mo2 O1P 70.73(10) . . ?
O2A Mo2 Mo1 101.39(11) . . ?
O12 Mo2 Mo1 48.16(9) . . ?
O21 Mo2 Mo1 48.52(8) . . ?
O2AS Mo2 Mo1 132.51(9) 3_565 . ?
O2B Mo2 Mo1 133.72(8) . . ?
O1P Mo2 Mo1 88.81(7) . . ?
O1AS As O2AS 109.40(15) . . ?
O1AS As C2AS 111.0(2) . . ?
O2AS As C2AS 109.9(2) . . ?
O1AS As C1AS 108.5(2) . . ?
O2AS As C1AS 106.4(2) . . ?
C2AS As C1AS 111.5(3) . . ?
O1P P O1P 108.87(12) . 2_665 ?
O1P P O1P 108.87(12) . 3_565 ?
O1P P O1P 108.87(12) 2_665 3_565 ?
O1P P C1P 110.07(12) . . ?
O1P P C1P 110.07(12) 2_665 . ?
O1P P C1P 110.07(12) 3_565 . ?
O21 Na O21 96.37(9) 13_565 14_455 ?
O21 Na O21 83.63(9) 13_565 2_665 ?
O21 Na O21 180.0 14_455 2_665 ?
O21 Na O21 180.00(13) 13_565 . ?
O21 Na O21 83.63(9) 14_455 . ?
O21 Na O21 96.36(9) 2_665 . ?
O21 Na O21 83.64(9) 13_565 3_565 ?
O21 Na O21 83.64(9) 14_455 3_565 ?
O21 Na O21 96.37(9) 2_665 3_565 ?
O21 Na O21 96.36(9) . 3_565 ?
O21 Na O21 96.37(9) 13_565 15 ?
O21 Na O21 96.36(9) 14_455 15 ?
O21 Na O21 83.63(9) 2_665 15 ?
O21 Na O21 83.63(9) . 15 ?
O21 Na O21 180.0 3_565 15 ?
Mo2 O21 Mo1 83.12(10) . . ?
Mo2 O21 Na 134.09(13) . . ?
Mo1 O21 Na 133.30(13) . . ?
Mo2 O12 Mo1 83.76(11) . . ?
Mo2 O2B Mo1 116.69(13) . 3_565 ?
P O1P Mo1 124.23(15) . 3_565 ?
P O1P Mo2 125.97(15) . . ?
Mo1 O1P Mo2 101.42(11) 3_565 . ?
As O2AS Mo2 127.79(17) . 2_665 ?
As O1AS Mo1 127.37(17) . . ?



_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_try_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2394925'
loop_
_audit_author_name
_audit_author_address
'Bassem S Bassil'
;Constructor University Bremen
Germany
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H49.20 As3 Mo6 N1.30 Na0.70 O33 P'
_chemical_formula_weight         1587.39

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'
As As 0.0499 2.0058 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.6927(3)
_cell_length_b                   19.6927(3)
_cell_length_c                   19.3398(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6495.2(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43489
_cell_measurement_theta_min      2.5910
_cell_measurement_theta_max      33.9190

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_F_000             4608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.103
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.43.97a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            72890
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         34.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5534
_reflns_number_gt                4650
_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       
'CrysAlisPro system (CCD 43.97a 64-bit (release 21-11-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0760P)²+65.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5534
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.506
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.231

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 0.15260(2) 0.58980(2) 1.04608(2) 0.01455(8) Uani 1 1 d . . . . .
Mo2 Mo 0.22551(2) 0.74109(2) 1.04767(2) 0.01532(8) Uani 1 1 d . . . . .
As As 0.08735(2) 0.41957(2) 0.96004(2) 0.02630(10) Uani 1 1 d . . . . .
P P 0.3333 0.6667 0.96797(8) 0.0153(2) Uani 1 3 d S T P . .
Na Na 0.3333 0.6667 1.1667 0.0122(5) Uani 1 6 d S T P . .
O21 O 0.23338(13) 0.66578(13) 1.10746(12) 0.0141(4) Uani 1 1 d . . . . .
O1P O 0.25974(14) 0.59150(14) 0.99415(13) 0.0177(4) Uani 1 1 d . . . . .
O12 O 0.16671(15) 0.66579(15) 0.97636(13) 0.0194(5) Uani 1 1 d . . . . .
O1B O 0.17242(14) 0.50355(14) 1.09297(13) 0.0166(4) Uani 1 1 d . . . . .
O1A O 0.06955(15) 0.56735(16) 1.08916(14) 0.0213(5) Uani 1 1 d . . . . .
O2AS O 0.09934(15) 0.51042(16) 0.96629(13) 0.0219(5) Uani 1 1 d . . . . .
O2A O 0.16098(16) 0.75804(16) 1.09077(15) 0.0242(5) Uani 1 1 d . . . . .
O1AS O 0.17553(17) 0.42488(18) 0.97089(16) 0.0290(6) Uani 1 1 d . . . . .
C2AS C 0.0147(3) 0.3511(3) 1.0275(3) 0.0419(12) Uani 1 1 d . . . . .
C1AS C 0.0558(4) 0.3854(4) 0.8676(3) 0.0517(16) Uani 1 1 d . . . . .
C1P C 0.3333 0.6667 0.8768(5) 0.049(2) Uani 1 3 d S T P . .
C2P C 0.2677(9) 0.5904(10) 0.8450(8) 0.037(3) Uiso 0.3333 1 d . . P . .
C3P C 0.2603(8) 0.5954(8) 0.7710(7) 0.076(3) Uiso 0.6667 1 d . . P . .
C4P C 0.2700(13) 0.6223(14) 0.8393(11) 0.055(5) Uiso 0.3333 1 d . . P . .
C5P C 0.2820(13) 0.6573(14) 0.7404(12) 0.061(5) Uiso 0.3333 1 d . . P . .
O1W O 0.1656(3) 0.4075(2) 0.4898(2) 0.0491(10) Uani 1 1 d . . . . .
O2W O 0.0978(4) 0.5053(4) 0.4888(3) 0.087(2) Uani 1 1 d . . . . .
O3W O 0.0661(5) 0.5437(5) 0.6130(4) 0.077(2) Uiso 0.75 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1A 1.686(3) . ?
Mo1 O12 1.928(2) . ?
Mo1 O21 1.949(2) . ?
Mo1 O2AS 2.070(3) . ?
Mo1 O1B 2.127(2) . ?
Mo1 O1P 2.322(2) . ?
Mo1 Mo2 2.5809(4) . ?
Mo2 O2A 1.687(3) . ?
Mo2 O12 1.930(3) . ?
Mo2 O21 1.947(2) . ?
Mo2 O1AS 2.086(3) 3_565 ?
Mo2 O1B 2.110(2) 3_565 ?
Mo2 O1P 2.342(3) 3_565 ?
As O2AS 1.688(3) . ?
As O1AS 1.700(3) . ?
As C1AS 1.902(5) . ?
As C2AS 1.908(6) . ?
P O1P 1.550(3) . ?
P O1P 1.550(2) 3_565 ?
P O1P 1.550(3) 2_665 ?
P C1P 1.762(9) . ?
Na O21 2.270(2) . ?
Na O21 2.270(2) 13_567 ?
Na O21 2.270(2) 3_565 ?
Na O21 2.270(2) 2_665 ?
Na O21 2.270(2) 15_557 ?
Na O21 2.270(2) 14_457 ?
O1P Mo2 2.342(2) 2_665 ?
O1B Mo2 2.110(2) 2_665 ?
O1AS Mo2 2.086(3) 2_665 ?
C1P C4P 1.33(2) . ?
C1P C4P 1.33(2) 3_565 ?
C1P C4P 1.33(2) 2_665 ?
C1P C2P 1.537(17) . ?
C1P C2P 1.537(17) 3_565 ?
C1P C2P 1.537(17) 2_665 ?
C2P C4P 0.62(2) . ?
C2P C3P 1.45(2) . ?
C2P C4P 1.88(3) 2_665 ?
C3P C5P 1.22(3) . ?
C3P C4P 1.40(3) . ?
C3P C5P 1.54(3) 2_665 ?
C4P C4P 1.92(4) 3_565 ?
C4P C4P 1.92(4) 2_665 ?
C4P C2P 1.88(3) 3_565 ?
C4P C5P 2.01(3) . ?
C5P C3P 1.54(3) 3_565 ?
C5P C5P 1.61(4) 3_565 ?
C5P C5P 1.61(4) 2_665 ?

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
O1A Mo1 O12 107.07(12) . . ?
O1A Mo1 O21 102.28(12) . . ?
O12 Mo1 O21 94.85(10) . . ?
O1A Mo1 O2AS 96.41(12) . . ?
O12 Mo1 O2AS 83.50(11) . . ?
O21 Mo1 O2AS 160.85(10) . . ?
O1A Mo1 O1B 96.97(11) . . ?
O12 Mo1 O1B 154.85(11) . . ?
O21 Mo1 O1B 87.03(9) . . ?
O2AS Mo1 O1B 86.61(10) . . ?
O1A Mo1 O1P 166.69(11) . . ?
O12 Mo1 O1P 84.78(10) . . ?
O21 Mo1 O1P 82.26(9) . . ?
O2AS Mo1 O1P 78.59(10) . . ?
O1B Mo1 O1P 70.59(9) . . ?
O1A Mo1 Mo2 101.75(9) . . ?
O12 Mo1 Mo2 48.04(8) . . ?
O21 Mo1 Mo2 48.48(7) . . ?
O2AS Mo1 Mo2 131.30(8) . . ?
O1B Mo1 Mo2 134.31(7) . . ?
O1P Mo1 Mo2 90.65(6) . . ?
O2A Mo2 O12 106.45(13) . . ?
O2A Mo2 O21 102.24(12) . . ?
O12 Mo2 O21 94.87(10) . . ?
O2A Mo2 O1AS 95.24(14) . 3_565 ?
O12 Mo2 O1AS 84.75(11) . 3_565 ?
O21 Mo2 O1AS 161.84(12) . 3_565 ?
O2A Mo2 O1B 99.85(12) . 3_565 ?
O12 Mo2 O1B 152.57(11) . 3_565 ?
O21 Mo2 O1B 86.93(9) . 3_565 ?
O1AS Mo2 O1B 85.24(10) 3_565 3_565 ?
O2A Mo2 O1P 169.73(12) . 3_565 ?
O12 Mo2 O1P 82.75(10) . 3_565 ?
O21 Mo2 O1P 81.11(9) . 3_565 ?
O1AS Mo2 O1P 80.83(11) 3_565 3_565 ?
O1B Mo2 O1P 70.46(9) 3_565 3_565 ?
O2A Mo2 Mo1 101.24(10) . . ?
O12 Mo2 Mo1 47.99(7) . . ?
O21 Mo2 Mo1 48.55(7) . . ?
O1AS Mo2 Mo1 132.58(9) 3_565 . ?
O1B Mo2 Mo1 133.77(7) 3_565 . ?
O1P Mo2 Mo1 88.28(6) 3_565 . ?
O2AS As O1AS 109.20(14) . . ?
O2AS As C1AS 106.8(2) . . ?
O1AS As C1AS 106.3(2) . . ?
O2AS As C2AS 111.0(2) . . ?
O1AS As C2AS 109.97(19) . . ?
C1AS As C2AS 113.3(3) . . ?
O1P P O1P 109.87(10) . 3_565 ?
O1P P O1P 109.87(10) . 2_665 ?
O1P P O1P 109.87(11) 3_565 2_665 ?
O1P P C1P 109.07(11) . . ?
O1P P C1P 109.07(11) 3_565 . ?
O1P P C1P 109.07(11) 2_665 . ?
O21 Na O21 180.0 . 13_567 ?
O21 Na O21 96.79(8) . 3_565 ?
O21 Na O21 83.21(8) 13_567 3_565 ?
O21 Na O21 96.79(8) . 2_665 ?
O21 Na O21 83.21(8) 13_567 2_665 ?
O21 Na O21 96.79(8) 3_565 2_665 ?
O21 Na O21 83.21(8) . 15_557 ?
O21 Na O21 96.79(8) 13_567 15_557 ?
O21 Na O21 180.0 3_565 15_557 ?
O21 Na O21 83.21(8) 2_665 15_557 ?
O21 Na O21 83.21(8) . 14_457 ?
O21 Na O21 96.79(8) 13_567 14_457 ?
O21 Na O21 83.21(8) 3_565 14_457 ?
O21 Na O21 180.00(15) 2_665 14_457 ?
O21 Na O21 96.79(8) 15_557 14_457 ?
Mo2 O21 Mo1 82.98(9) . . ?
Mo2 O21 Na 133.86(11) . . ?
Mo1 O21 Na 133.23(11) . . ?
P O1P Mo1 124.34(13) . . ?
P O1P Mo2 125.91(13) . 2_665 ?
Mo1 O1P Mo2 101.46(9) . 2_665 ?
Mo2 O12 Mo1 83.97(10) . . ?
Mo2 O1B Mo1 116.90(11) 2_665 . ?
As O2AS Mo1 127.11(14) . . ?
As O1AS Mo2 127.98(15) . 2_665 ?
C4P C1P C4P 92.8(14) . 3_565 ?
C4P C1P C4P 92.8(14) . 2_665 ?
C4P C1P C4P 92.8(14) 3_565 2_665 ?
C4P C1P C2P 23.4(10) . . ?
C4P C1P C2P 113.8(12) 3_565 . ?
C4P C1P C2P 81.7(12) 2_665 . ?
C4P C1P C2P 81.7(12) . 3_565 ?
C4P C1P C2P 23.4(10) 3_565 3_565 ?
C4P C1P C2P 113.8(12) 2_665 3_565 ?
C2P C1P C2P 105.0(8) . 3_565 ?
C4P C1P C2P 113.8(12) . 2_665 ?
C4P C1P C2P 81.7(12) 3_565 2_665 ?
C4P C1P C2P 23.4(10) 2_665 2_665 ?
C2P C1P C2P 105.0(8) . 2_665 ?
C2P C1P C2P 105.0(8) 3_565 2_665 ?
C4P C1P P 123.2(10) . . ?
C4P C1P P 123.2(10) 3_565 . ?
C4P C1P P 123.2(10) 2_665 . ?
C2P C1P P 113.6(7) . . ?
C2P C1P P 113.6(7) 3_565 . ?
C2P C1P P 113.6(7) 2_665 . ?
C4P C2P C3P 73(3) . . ?
C4P C2P C1P 59(3) . . ?
C3P C2P C1P 113.2(13) . . ?
C4P C2P C4P 84(3) . 2_665 ?
C3P C2P C4P 91.5(13) . 2_665 ?
C1P C2P C4P 44.2(9) . 2_665 ?
C5P C3P C4P 99.4(18) . . ?
C5P C3P C2P 123.2(17) . . ?
C4P C3P C2P 24.9(10) . . ?
C5P C3P C5P 70(2) . 2_665 ?
C4P C3P C5P 107.5(16) . 2_665 ?
C2P C3P C5P 106.4(14) . 2_665 ?
C2P C4P C1P 98(3) . . ?
C2P C4P C3P 82(3) . . ?
C1P C4P C3P 132.2(18) . . ?
C2P C4P C4P 136(3) . 3_565 ?
C1P C4P C4P 43.6(7) . 3_565 ?
C3P C4P C4P 107.4(10) . 3_565 ?
C2P C4P C4P 77(3) . 2_665 ?
C1P C4P C4P 43.6(7) . 2_665 ?
C3P C4P C4P 91.3(13) . 2_665 ?
C4P C4P C4P 60.002(11) 3_565 2_665 ?
C2P C4P C2P 152(3) . 3_565 ?
C1P C4P C2P 54.0(9) . 3_565 ?
C3P C4P C2P 112.6(16) . 3_565 ?
C4P C4P C2P 18.6(9) 3_565 3_565 ?
C4P C4P C2P 78.4(9) 2_665 3_565 ?
C2P C4P C5P 117(3) . . ?
C1P C4P C5P 112.7(15) . . ?
C3P C4P C5P 37.0(10) . . ?
C4P C4P C5P 74.4(10) 3_565 . ?
C4P C4P C5P 89.2(8) 2_665 . ?
C2P C4P C5P 76.0(12) 3_565 . ?
C3P C5P C3P 125(2) . 3_565 ?
C3P C5P C5P 116.0(17) . 3_565 ?
C3P C5P C5P 45.6(14) 3_565 3_565 ?
C3P C5P C5P 64.1(18) . 2_665 ?
C3P C5P C5P 99.9(14) 3_565 2_665 ?
C5P C5P C5P 60.000(8) 3_565 2_665 ?
C3P C5P C4P 43.5(12) . . ?
C3P C5P C4P 84.1(14) 3_565 . ?
C5P C5P C4P 98.6(8) 3_565 . ?
C5P C5P C4P 81.2(11) 2_665 . ?



_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_try_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2406190'
loop_
_audit_author_name
_audit_author_address
'Bassem S Bassil'
;Constructor University Bremen
Germany
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            
'C13.60 H50.80 As3.30 F3 Mo6 N1.50 Na0.80 O34.60 P'
_chemical_formula_weight         1718.39

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'
F F 0.0171 0.0103 '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'
As As 0.0499 2.0058 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.6877(2)
_cell_length_b                   19.6877(2)
_cell_length_c                   19.6146(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6584.15(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48900
_cell_measurement_theta_min      2.4050
_cell_measurement_theta_max      30.0180

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.600
_exptl_crystal_F_000             4988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.294
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.92609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.43.97a (Rigaku Oxford Diffraction, 2023) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            88743
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         29.813
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3898
_reflns_number_gt                3532
_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       'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0670P)²+105.0000P] 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         3898
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.51603(2) 0.77440(2) 0.54932(2) 0.02469(11) Uani 1 1 d . . . . .
Mo2 Mo 0.43745(2) 0.84725(2) 0.54732(2) 0.02337(11) Uani 1 1 d . . . . .
P P 0.3333 0.6667 0.46925(9) 0.0201(3) Uani 1 3 d S T P . .
As As 0.58042(3) 0.66732(3) 0.46365(3) 0.04070(16) Uani 1 1 d . . . . .
O1P O 0.33220(18) 0.74093(18) 0.49610(17) 0.0277(6) Uani 1 1 d . . . . .
O1 O 0.59746(19) 0.8387(2) 0.5920(2) 0.0355(8) Uani 1 1 d . . . . .
O1AS O 0.5748(2) 0.7499(2) 0.4737(2) 0.0415(9) Uani 1 1 d . . . . .
O2B O 0.33156(17) 0.82788(17) 0.59392(17) 0.0247(6) Uani 1 1 d . . . . .
O2A O 0.49813(19) 0.93022(18) 0.58979(19) 0.0315(7) Uani 1 1 d . . . . .
O2AS O 0.4897(2) 0.5885(2) 0.46904(18) 0.0349(7) Uani 1 1 d . . . . .
O12 O 0.5000(2) 0.8335(2) 0.47882(18) 0.0320(7) Uani 1 1 d . . . . .
O21 O 0.43268(16) 0.76650(16) 0.60809(15) 0.0205(5) Uani 1 1 d . . . . .
C1AS C 0.6179(6) 0.6711(4) 0.3733(4) 0.076(3) Uani 1 1 d . . . . .
H1AA H 0.6707 0.7166 0.3687 0.113 Uiso 1 1 calc R U . . .
H1AB H 0.6195 0.6230 0.3640 0.113 Uiso 1 1 calc R U . . .
H1AC H 0.5827 0.6757 0.3406 0.113 Uiso 1 1 calc R U . . .
C1P C 0.3333 0.6667 0.3796(7) 0.079(4) Uani 1 3 d S T P . .
C2P C 0.2750(18) 0.5900(18) 0.3472(16) 0.030 Uiso 0.154(13) 1 d . U . . .
C3P C 0.2640(18) 0.5884(18) 0.2738(16) 0.030 Uiso 0.151(14) 1 d . U . . .
C2AS C 0.6470(4) 0.6621(4) 0.5300(4) 0.0583(18) Uani 1 1 d . . . . .
H2AA H 0.6994 0.7084 0.5261 0.088 Uiso 1 1 calc R U . . .
H2AB H 0.6258 0.6607 0.5755 0.088 Uiso 1 1 calc R U . . .
H2AC H 0.6504 0.6146 0.5229 0.088 Uiso 1 1 calc R U . . .
Na1 Na 0.3333 0.6667 0.6667 0.0172(7) Uani 1 6 d S T P . .
O1W O 0.4245(4) 0.4990(4) 0.3465(3) 0.0769(18) Uani 1 1 d . . . . .
O2W O 0.5587(7) 0.8266(6) 0.3429(5) 0.059(2) Uiso 0.5 1 d . . P . .
O3W O 0.7341(7) 0.8800(7) 0.4415(6) 0.065(3) Uiso 0.5 1 d . . P . .
O4W O 0.9400(15) 0.7931(15) 0.4431(13) 0.074(6) Uiso 0.25 1 d . . P . .
O5W O 0.5987(11) 0.8443(10) 0.3617(9) 0.046(4) Uiso 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.687(4) . ?
Mo1 O12 1.933(3) . ?
Mo1 O21 1.947(3) . ?
Mo1 O1AS 2.080(3) . ?
Mo1 O2B 2.111(3) 3_565 ?
Mo1 O1P 2.350(3) 3_565 ?
Mo1 Mo2 2.5829(5) . ?
Mo2 O2A 1.685(3) . ?
Mo2 O12 1.931(3) . ?
Mo2 O21 1.951(3) . ?
Mo2 O2AS 2.071(3) 2_665 ?
Mo2 O2B 2.129(3) . ?
Mo2 O1P 2.312(3) . ?
P O1P 1.565(3) . ?
P O1P 1.565(3) 2_665 ?
P O1P 1.565(3) 3_565 ?
P C1P 1.759(14) . ?
As O2AS 1.685(4) . ?
As O1AS 1.696(4) . ?
As C2AS 1.886(8) . ?
As C1AS 1.907(6) . ?
O1P Mo1 2.350(3) 2_665 ?
O2B Mo1 2.112(3) 2_665 ?
O2AS Mo2 2.071(3) 3_565 ?
O21 Na1 2.272(3) . ?
C1P C2P 1.51(3) 3_565 ?
C1P C2P 1.51(3) . ?
C1P C2P 1.51(3) 2_665 ?
C2P C3P 1.45(4) . ?
Na1 O21 2.272(3) 14_456 ?
Na1 O21 2.272(3) 2_665 ?
Na1 O21 2.272(3) 3_565 ?
Na1 O21 2.272(3) 13_566 ?
Na1 O21 2.273(3) 15_556 ?
O2W O5W 0.776(18) . ?

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
O1 Mo1 O12 106.46(17) . . ?
O1 Mo1 O21 102.28(15) . . ?
O12 Mo1 O21 94.99(13) . . ?
O1 Mo1 O1AS 95.63(17) . . ?
O12 Mo1 O1AS 84.64(15) . . ?
O21 Mo1 O1AS 161.38(14) . . ?
O1 Mo1 O2B 99.90(15) . 3_565 ?
O12 Mo1 O2B 152.50(14) . 3_565 ?
O21 Mo1 O2B 86.82(11) . 3_565 ?
O1AS Mo1 O2B 85.14(13) . 3_565 ?
O1 Mo1 O1P 169.57(14) . 3_565 ?
O12 Mo1 O1P 82.85(14) . 3_565 ?
O21 Mo1 O1P 81.16(11) . 3_565 ?
O1AS Mo1 O1P 80.32(14) . 3_565 ?
O2B Mo1 O1P 70.29(12) 3_565 3_565 ?
O1 Mo1 Mo2 101.49(11) . . ?
O12 Mo1 Mo2 48.02(10) . . ?
O21 Mo1 Mo2 48.58(8) . . ?
O1AS Mo1 Mo2 132.43(12) . . ?
O2B Mo1 Mo2 133.61(8) 3_565 . ?
O1P Mo1 Mo2 88.20(8) 3_565 . ?
O2A Mo2 O12 106.68(16) . . ?
O2A Mo2 O21 102.11(15) . . ?
O12 Mo2 O21 94.90(13) . . ?
O2A Mo2 O2AS 96.11(16) . 2_665 ?
O12 Mo2 O2AS 83.89(15) . 2_665 ?
O21 Mo2 O2AS 161.26(13) . 2_665 ?
O2A Mo2 O2B 96.75(14) . . ?
O12 Mo2 O2B 155.48(14) . . ?
O21 Mo2 O2B 87.01(11) . . ?
O2AS Mo2 O2B 86.56(13) 2_665 . ?
O2A Mo2 O1P 166.56(14) . . ?
O12 Mo2 O1P 85.22(14) . . ?
O21 Mo2 O1P 82.62(11) . . ?
O2AS Mo2 O1P 78.64(13) 2_665 . ?
O2B Mo2 O1P 70.76(12) . . ?
O2A Mo2 Mo1 101.52(11) . . ?
O12 Mo2 Mo1 48.07(10) . . ?
O21 Mo2 Mo1 48.43(8) . . ?
O2AS Mo2 Mo1 131.73(10) 2_665 . ?
O2B Mo2 Mo1 134.33(8) . . ?
O1P Mo2 Mo1 91.05(8) . . ?
O1P P O1P 109.28(13) . 2_665 ?
O1P P O1P 109.28(14) . 3_565 ?
O1P P O1P 109.28(13) 2_665 3_565 ?
O1P P C1P 109.67(13) . . ?
O1P P C1P 109.66(13) 2_665 . ?
O1P P C1P 109.66(13) 3_565 . ?
O2AS As O1AS 109.16(17) . . ?
O2AS As C2AS 110.6(3) . . ?
O1AS As C2AS 110.6(3) . . ?
O2AS As C1AS 107.8(3) . . ?
O1AS As C1AS 106.3(3) . . ?
C2AS As C1AS 112.2(4) . . ?
P O1P Mo2 124.55(17) . . ?
P O1P Mo1 125.80(17) . 2_665 ?
Mo2 O1P Mo1 101.56(13) . 2_665 ?
As O1AS Mo1 128.0(2) . . ?
Mo1 O2B Mo2 116.83(15) 2_665 . ?
As O2AS Mo2 126.73(19) . 3_565 ?
Mo1 O12 Mo2 83.91(13) . . ?
Mo2 O21 Mo1 82.99(11) . . ?
Mo2 O21 Na1 133.12(14) . . ?
Mo1 O21 Na1 134.02(13) . . ?
C2P C1P C2P 103.5(15) 3_565 . ?
C2P C1P C2P 103.5(15) 3_565 2_665 ?
C2P C1P C2P 103.5(15) . 2_665 ?
C2P C1P P 114.9(13) 3_565 . ?
C2P C1P P 114.9(13) . . ?
C2P C1P P 114.9(13) 2_665 . ?
C3P C2P C1P 118(2) . . ?
O21 Na1 O21 180.0 14_456 2_665 ?
O21 Na1 O21 83.31(10) 14_456 3_565 ?
O21 Na1 O21 96.70(10) 2_665 3_565 ?
O21 Na1 O21 96.70(10) 14_456 13_566 ?
O21 Na1 O21 83.30(10) 2_665 13_566 ?
O21 Na1 O21 83.31(10) 3_565 13_566 ?
O21 Na1 O21 83.30(10) 14_456 . ?
O21 Na1 O21 96.70(10) 2_665 . ?
O21 Na1 O21 96.70(10) 3_565 . ?
O21 Na1 O21 180.0 13_566 . ?
O21 Na1 O21 96.69(10) 14_456 15_556 ?
O21 Na1 O21 83.30(10) 2_665 15_556 ?
O21 Na1 O21 180.00(19) 3_565 15_556 ?
O21 Na1 O21 96.69(10) 13_566 15_556 ?
O21 Na1 O21 83.30(10) . 15_556 ?

_refine_diff_density_max         1.760
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.185

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_try_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2394926'
loop_
_audit_author_name
_audit_author_address
'Bassem S Bassil'
;Constructor University Bremen
Germany
;
_audit_update_record             
;
2024-10-30 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H82 As3 Mo6 Na2 O36 P S9'
_chemical_formula_weight         2148.81

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.51260(10)
_cell_length_b                   13.09310(10)
_cell_length_c                   35.1451(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.5610(10)
_cell_angle_gamma                90
_cell_volume                     6967.40(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    229684
_cell_measurement_theta_min      2.3570
_cell_measurement_theta_max      31.2210

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_F_000             4256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.849
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.548
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.43.97a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            463526
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         31.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20745
_reflns_number_gt                18376
_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       
'CrysAlisPro system (CCD 43.97a 64-bit (release 21-11-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.97a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0743P)²+110.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20745
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.409
_refine_diff_density_min         -2.524
_refine_diff_density_rms         0.228

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
P P 1.22592(9) -0.24829(10) 0.84498(4) 0.0143(2) Uani 1 1 d . . . . .
Mo1 Mo 1.22802(4) -0.19909(4) 0.94240(2) 0.02496(12) Uani 1 1 d . . . . .
Mo2 Mo 1.26895(4) -0.45123(4) 0.91050(2) 0.02466(11) Uani 1 1 d . . . . .
Mo3 Mo 1.34728(4) -0.47533(4) 0.85391(2) 0.02391(11) Uani 1 1 d . . . . .
Mo4 Mo 1.41546(3) -0.25529(4) 0.80765(2) 0.02002(10) Uani 1 1 d . . . . .
Mo5 Mo 1.38331(3) -0.07435(4) 0.82991(2) 0.02034(10) Uani 1 1 d . . . . .
Mo6 Mo 1.27433(4) -0.04079(4) 0.90870(2) 0.02302(11) Uani 1 1 d . . . . .
As1 As 1.08521(5) -0.39399(6) 0.94263(2) 0.03354(17) Uani 1 1 d . . . . .
As2 As 1.31139(4) -0.45688(5) 0.75426(2) 0.02273(13) Uani 1 1 d . . . . .
As3 As 1.22032(4) 0.10470(5) 0.82525(2) 0.02328(13) Uani 1 1 d . . . . .
O1P O 1.2153(3) -0.2920(3) 0.88514(12) 0.0231(8) Uiso 1 1 d . . . . .
O1T O 1.2420(3) -0.1563(4) 0.98868(15) 0.0337(10) Uiso 1 1 d . . . . .
O1 O 0.9509(5) -0.3489(6) 0.8158(2) 0.0527(15) Uiso 1 1 d . . . . .
O2P O 1.2908(3) -0.3165(3) 0.82735(12) 0.0213(8) Uiso 1 1 d . . . . .
O2T O 1.3038(3) -0.5545(4) 0.93865(15) 0.0338(10) Uiso 1 1 d . . . . .
O2 O 0.8939(5) -0.1976(6) 0.7977(2) 0.0614(18) Uiso 1 1 d . . . . .
O3P O 1.2572(3) -0.1358(3) 0.84921(12) 0.0222(8) Uiso 1 1 d . . . . .
O3T O 1.4035(3) -0.5846(4) 0.86710(15) 0.0324(10) Uiso 1 1 d . . . . .
O4T O 1.5127(3) -0.2352(3) 0.79453(13) 0.0256(9) Uiso 1 1 d . . . . .
O5T O 1.4717(3) -0.0098(4) 0.82148(13) 0.0262(9) Uiso 1 1 d . . . . .
O6T O 1.2974(3) 0.0414(4) 0.94672(14) 0.0291(9) Uiso 1 1 d . . . . .
O1A1 O 1.1066(3) -0.2685(4) 0.94012(15) 0.0334(10) Uiso 1 1 d . . . . .
O12 O 1.2832(3) -0.3459(4) 0.95711(13) 0.0274(9) Uiso 1 1 d . . . . .
O1A2 O 1.3031(3) -0.5145(4) 0.79575(15) 0.0334(10) Uiso 1 1 d . . . . .
O1A3 O 1.2955(3) 0.0402(4) 0.80690(15) 0.0320(10) Uiso 1 1 d . . . . .
O16 O 1.1596(3) -0.0975(4) 0.90873(13) 0.0274(9) Uiso 1 1 d . . . . .
O2A1 O 1.1378(3) -0.4646(4) 0.91443(14) 0.0300(9) Uiso 1 1 d . . . . .
O2A2 O 1.3613(3) -0.3427(4) 0.75949(14) 0.0302(10) Uiso 1 1 d . . . . .
O23 O 1.2266(3) -0.4985(4) 0.85755(13) 0.0259(9) Uiso 1 1 d . . . . .
O2A3 O 1.2067(3) 0.0631(4) 0.86883(15) 0.0319(10) Uiso 1 1 d . . . . .
O32 O 1.3770(3) -0.3929(3) 0.90052(13) 0.0247(8) Uiso 1 1 d . . . . .
O34 O 1.4503(3) -0.3946(3) 0.83619(13) 0.0248(8) Uiso 1 1 d . . . . .
O45 O 1.3350(3) -0.1502(3) 0.78278(12) 0.0234(8) Uiso 1 1 d . . . . .
O54 O 1.4349(3) -0.1938(3) 0.85881(12) 0.0205(8) Uiso 1 1 d . . . . .
O56 O 1.3848(3) -0.0081(3) 0.88466(13) 0.0251(8) Uiso 1 1 d . . . . .
O61 O 1.3385(3) -0.1623(3) 0.92888(12) 0.0231(8) Uiso 1 1 d . . . . .
C1 C 1.1207(4) -0.2624(5) 0.8127(2) 0.0290(12) Uiso 1 1 d . . . . .
C2 C 1.0487(5) -0.2077(6) 0.8282(2) 0.0376(15) Uiso 1 1 d . . . . .
C3 C 0.9561(5) -0.2480(6) 0.8111(2) 0.0370(15) Uiso 1 1 d . . . . .
C1A1 C 0.9604(6) -0.4114(7) 0.9225(3) 0.0442(18) Uiso 1 1 d . . . . .
C1A2 C 1.3712(8) -0.5455(10) 0.7264(4) 0.067(3) Uiso 1 1 d . . . . .
C1A3 C 1.1109(6) 0.0872(7) 0.7886(2) 0.0412(17) Uiso 1 1 d . . . . .
C2A1 C 1.1139(7) -0.4392(8) 0.9955(3) 0.053(2) Uiso 1 1 d . . . . .
C2A2 C 1.1938(8) -0.4349(10) 0.7255(4) 0.065(3) Uiso 1 1 d . . . . .
C2A3 C 1.2572(5) 0.2429(6) 0.8307(2) 0.0332(14) Uiso 1 1 d . . . . .
S1 S 1.46856(12) -0.23809(13) 1.02591(4) 0.0302(3) Uani 1 1 d . . . . .
O1S1 O 1.4609(3) -0.3006(4) 0.98893(15) 0.0326(10) Uiso 1 1 d . . . . .
C1S1 C 1.4666(5) -0.1076(6) 1.0116(2) 0.0350(14) Uiso 1 1 d . . . . .
C2S1 C 1.5823(6) -0.2422(7) 1.0504(3) 0.0420(17) Uiso 1 1 d . . . . .
S2 S 1.57720(12) 0.20637(14) 0.82826(5) 0.0307(3) Uani 1 1 d . . . . .
O1S2 O 1.6347(4) 0.3001(5) 0.83083(17) 0.0401(12) Uiso 1 1 d . . . . .
C1S2 C 1.4743(5) 0.2374(6) 0.7968(2) 0.0331(14) Uiso 1 1 d . . . . .
C2S2 C 1.5363(5) 0.2046(6) 0.8722(2) 0.0359(15) Uiso 1 1 d . . . . .
S3 S 1.61863(16) -0.04231(17) 0.91636(7) 0.0272(4) Uani 0.7 1 d . . P . .
S3A S 1.6416(4) -0.1211(5) 0.92999(19) 0.0361(12) Uiso 0.3 1 d . . P . .
O1S3 O 1.5401(3) -0.0892(4) 0.92997(15) 0.0346(11) Uiso 1 1 d . . . . .
C1S3 C 1.6419(6) -0.1226(7) 0.8805(3) 0.0444(18) Uiso 1 1 d . . . . .
C2S3 C 1.7100(8) -0.0686(10) 0.9542(4) 0.069(3) Uiso 1 1 d . . . . .
S4 S 1.62433(16) -0.44294(18) 0.92859(7) 0.0480(5) Uani 1 1 d . . . . .
O1S4 O 1.5762(3) -0.3567(4) 0.90517(14) 0.0318(10) Uiso 1 1 d . . . . .
C1S4 C 1.5455(7) -0.5013(9) 0.9534(3) 0.058(2) Uiso 1 1 d . . . . .
C2S4 C 1.6915(10) -0.3910(12) 0.9685(4) 0.084(4) Uiso 1 1 d . . . . .
S5 S 1.28751(14) 0.12969(17) 0.71223(7) 0.0436(4) Uani 1 1 d . . . . .
O1S5 O 1.2047(4) 0.0625(5) 0.70445(18) 0.0441(13) Uiso 1 1 d . . . . .
C1S5 C 1.3800(5) 0.0429(7) 0.7175(2) 0.0399(16) Uiso 1 1 d . . . . .
C2S5 C 1.2907(8) 0.1793(11) 0.6664(4) 0.070(3) Uiso 1 1 d . . . . .
S6 S 1.02537(12) 0.32856(17) 0.81404(7) 0.0432(5) Uani 1 1 d . . . . .
O1S6 O 0.9428(5) 0.2847(6) 0.7882(2) 0.0559(16) Uiso 1 1 d . . . . .
C1S6 C 1.0667(6) 0.4216(8) 0.7852(3) 0.049(2) Uiso 1 1 d . . . . .
C2S6 C 0.9906(7) 0.4141(8) 0.8471(3) 0.051(2) Uiso 1 1 d . . . . .
S7 S 1.7896(3) 0.2164(3) 0.89634(12) 0.0337(8) Uiso 0.45 1 d . . P . .
S7A S 1.8278(9) 0.2682(10) 0.8916(4) 0.036(2) Uiso 0.15 1 d . . P . .
O1S7 O 1.8794(8) 0.2505(9) 0.9243(3) 0.034(2) Uiso 0.45 1 d . . P . .
O2S7 O 1.8471(10) 0.2317(11) 0.8680(4) 0.048(3) Uiso 0.45 1 d . . P . .
C1S7 C 1.7613(14) 0.3408(17) 0.9111(6) 0.048(4) Uiso 0.45 1 d . . P . .
C2S7 C 1.8611(13) 0.1821(16) 0.9421(6) 0.053(4) Uiso 0.5 1 d . . P . .
S8 S 1.8413(3) -0.2317(4) 1.02594(13) 0.0651(10) Uiso 0.7 1 d . . P . .
S8A S 1.9015(7) -0.2354(8) 1.0374(3) 0.066(2) Uiso 0.3 1 d . . P . .
O1S8 O 1.8943(11) -0.2914(13) 1.0058(5) 0.032(3) Uiso 0.3 1 d . . P . .
C1S8 C 1.8633(9) -0.2613(11) 1.0785(4) 0.032(3) Uiso 0.5 1 d . . P . .
C2S8 C 1.8904(11) -0.1081(13) 1.0309(5) 0.040(3) Uiso 0.5 1 d . . P . .
C3S8 C 1.9422(15) -0.3185(18) 1.0241(7) 0.044(4) Uiso 0.4 1 d . . P . .
S9 S 1.9132(6) -0.0090(7) 0.9022(3) 0.0344(17) Uiso 0.2 1 d . . P . .
S9A S 0.9122(16) -0.0677(19) 0.8804(7) 0.049(5) Uiso 0.1 1 d . . P . .
O1S9 O 0.9395(5) -0.1205(6) 0.9038(2) 0.0633(19) Uiso 1 1 d . . . . .
C2S9 C 0.9735(13) 0.0149(15) 0.8709(6) 0.035(4) Uiso 0.4 1 d . . P . .
Na Na 1.46353(18) -0.25056(19) 0.92244(7) 0.0256(5) Uani 1 1 d . . . . .
O1W O 1.2298(4) -0.1567(5) 0.71012(18) 0.0447(13) 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
P O3P 1.548(5) . ?
P O2P 1.571(4) . ?
P O1P 1.565(4) . ?
P C1 1.784(7) . ?
Mo1 O1T 1.689(5) . ?
Mo1 O16 1.936(5) . ?
Mo1 O61 1.936(4) . ?
Mo1 O1A1 2.077(5) . ?
Mo1 O12 2.122(5) . ?
Mo1 O1P 2.323(4) . ?
Mo1 Mo6 2.5662(7) . ?
Mo2 O2T 1.693(5) . ?
Mo2 O23 1.935(5) . ?
Mo2 O32 1.942(4) . ?
Mo2 O2A1 2.076(5) . ?
Mo2 O12 2.116(5) . ?
Mo2 O1P 2.347(4) . ?
Mo2 Mo3 2.5657(8) . ?
Mo3 O3T 1.687(5) . ?
Mo3 O23 1.928(5) . ?
Mo3 O32 1.932(4) . ?
Mo3 O1A2 2.074(5) . ?
Mo3 O34 2.120(5) . ?
Mo3 O2P 2.368(4) . ?
Mo4 O4T 1.691(5) . ?
Mo4 O45 1.933(4) . ?
Mo4 O54 1.933(4) . ?
Mo4 O2A2 2.065(5) . ?
Mo4 O34 2.095(5) . ?
Mo4 O2P 2.333(4) . ?
Mo4 Mo5 2.5774(7) . ?
Mo5 O5T 1.690(5) . ?
Mo5 O45 1.937(4) . ?
Mo5 O54 1.940(4) . ?
Mo5 O1A3 2.068(5) . ?
Mo5 O56 2.106(4) . ?
Mo5 O3P 2.348(4) . ?
Mo6 O6T 1.692(5) . ?
Mo6 O16 1.929(5) . ?
Mo6 O61 1.929(4) . ?
Mo6 O2A3 2.067(5) . ?
Mo6 O56 2.113(5) . ?
Mo6 O3P 2.397(4) . ?
As1 O1A1 1.683(5) . ?
As1 O2A1 1.690(5) . ?
As1 C2A1 1.907(10) . ?
As1 C1A1 1.925(9) . ?
As2 O1A2 1.671(5) . ?
As2 O2A2 1.675(5) . ?
As2 C1A2 1.886(13) . ?
As2 C2A2 1.905(12) . ?
As3 O1A3 1.678(5) . ?
As3 O2A3 1.682(5) . ?
As3 C2A3 1.895(8) . ?
As3 C1A3 1.908(9) . ?
O1 C3 1.336(10) . ?
O2 C3 1.179(11) . ?
O32 Na 2.327(5) . ?
O54 Na 2.306(5) . ?
O61 Na 2.310(5) . ?
C1 C2 1.524(10) . ?
C2 C3 1.525(11) . ?
S1 O1S1 1.518(5) . ?
S1 C2S1 1.789(9) . ?
S1 C1S1 1.779(8) . ?
O1S1 Na 2.436(6) . ?
S2 O1S2 1.508(6) . ?
S2 C1S2 1.780(8) . ?
S2 C2S2 1.794(8) . ?
S3 S3A 1.160(7) . ?
S3 O1S3 1.531(6) . ?
S3 C1S3 1.737(9) . ?
S3 C2S3 1.754(13) . ?
S3A C2S3 1.389(14) . ?
S3A O1S3 1.630(8) . ?
S3A C1S3 1.739(11) . ?
S3A Na 3.203(7) . ?
O1S3 Na 2.410(6) . ?
S4 O1S4 1.497(5) . ?
S4 C2S4 1.698(16) . ?
S4 C1S4 1.817(11) . ?
O1S4 Na 2.411(6) . ?
S5 O1S5 1.532(7) . ?
S5 C2S5 1.748(13) . ?
S5 C1S5 1.808(9) . ?
S6 O1S6 1.513(7) . ?
S6 C2S6 1.781(10) . ?
S6 C1S6 1.789(10) . ?
S7 S7A 0.938(14) . ?
S7 O2S7 1.489(15) . ?
S7 O1S7 1.583(12) . ?
S7 C2S7 1.80(2) . ?
S7 C1S7 1.79(2) . ?
S7A O2S7 1.056(19) . ?
S7A O1S7 1.272(17) . ?
S7A C1S7 1.66(2) . ?
S7A C2S7 2.07(2) . ?
O1S7 C2S7 1.16(2) . ?
S8 S8A 0.933(11) . ?
S8 O1S8 1.428(17) . ?
S8 C2S8 1.781(18) . ?
S8 C1S8 1.843(15) . ?
S8 C3S8 1.95(2) . ?
S8A O1S8 1.31(2) . ?
S8A C3S8 1.39(2) . ?
S8A C2S8 1.69(2) . ?
S8A C1S8 1.710(18) . ?
O1S8 C3S8 0.94(3) . ?
S9 S9A 1.08(3) 1_655 ?
S9 O1S9 1.514(12) 1_655 ?
S9 C2S9 1.62(2) 1_655 ?
S9A O1S9 1.09(3) . ?
S9A S9 1.08(3) 1_455 ?
S9A C2S9 1.53(3) . ?
O1S9 S9 1.514(12) 1_455 ?
C2S9 S9 1.62(2) 1_455 ?

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
O3P P O2P 111.4(2) . . ?
O3P P O1P 110.7(2) . . ?
O2P P O1P 110.5(2) . . ?
O3P P C1 112.6(3) . . ?
O2P P C1 105.5(3) . . ?
O1P P C1 105.9(3) . . ?
O1T Mo1 O16 107.4(2) . . ?
O1T Mo1 O61 102.7(2) . . ?
O16 Mo1 O61 94.37(19) . . ?
O1T Mo1 O1A1 96.2(2) . . ?
O16 Mo1 O1A1 84.5(2) . . ?
O61 Mo1 O1A1 160.6(2) . . ?
O1T Mo1 O12 96.1(2) . . ?
O16 Mo1 O12 155.43(19) . . ?
O61 Mo1 O12 87.30(18) . . ?
O1A1 Mo1 O12 85.87(19) . . ?
O1T Mo1 O1P 167.7(2) . . ?
O16 Mo1 O1P 84.17(18) . . ?
O61 Mo1 O1P 80.23(17) . . ?
O1A1 Mo1 O1P 80.34(18) . . ?
O12 Mo1 O1P 71.94(17) . . ?
O1T Mo1 Mo6 100.74(18) . . ?
O16 Mo1 Mo6 48.28(14) . . ?
O61 Mo1 Mo6 48.27(13) . . ?
O1A1 Mo1 Mo6 132.69(15) . . ?
O12 Mo1 Mo6 134.85(13) . . ?
O1P Mo1 Mo6 90.15(11) . . ?
O2T Mo2 O23 107.8(2) . . ?
O2T Mo2 O32 104.0(2) . . ?
O23 Mo2 O32 94.47(19) . . ?
O2T Mo2 O2A1 95.0(2) . . ?
O23 Mo2 O2A1 84.51(19) . . ?
O32 Mo2 O2A1 160.4(2) . . ?
O2T Mo2 O12 95.8(2) . . ?
O23 Mo2 O12 155.42(19) . . ?
O32 Mo2 O12 86.22(18) . . ?
O2A1 Mo2 O12 86.72(19) . . ?
O2T Mo2 O1P 166.6(2) . . ?
O23 Mo2 O1P 84.31(17) . . ?
O32 Mo2 O1P 80.23(17) . . ?
O2A1 Mo2 O1P 80.16(17) . . ?
O12 Mo2 O1P 71.57(17) . . ?
O2T Mo2 Mo3 102.12(18) . . ?
O23 Mo2 Mo3 48.26(14) . . ?
O32 Mo2 Mo3 48.36(13) . . ?
O2A1 Mo2 Mo3 132.63(14) . . ?
O12 Mo2 Mo3 133.85(13) . . ?
O1P Mo2 Mo3 90.19(11) . . ?
O3T Mo3 O23 107.4(2) . . ?
O3T Mo3 O32 103.1(2) . . ?
O23 Mo3 O32 95.03(19) . . ?
O3T Mo3 O1A2 95.8(2) . . ?
O23 Mo3 O1A2 84.8(2) . . ?
O32 Mo3 O1A2 160.1(2) . . ?
O3T Mo3 O34 97.3(2) . . ?
O23 Mo3 O34 154.56(19) . . ?
O32 Mo3 O34 85.07(18) . . ?
O1A2 Mo3 O34 86.72(19) . . ?
O3T Mo3 O2P 167.9(2) . . ?
O23 Mo3 O2P 83.29(17) . . ?
O32 Mo3 O2P 80.96(17) . . ?
O1A2 Mo3 O2P 79.29(18) . . ?
O34 Mo3 O2P 71.58(16) . . ?
O3T Mo3 Mo2 101.22(17) . . ?
O23 Mo3 Mo2 48.51(14) . . ?
O32 Mo3 Mo2 48.70(13) . . ?
O1A2 Mo3 Mo2 133.12(14) . . ?
O34 Mo3 Mo2 132.91(12) . . ?
O2P Mo3 Mo2 90.03(10) . . ?
O4T Mo4 O45 107.0(2) . . ?
O4T Mo4 O54 102.8(2) . . ?
O45 Mo4 O54 94.52(18) . . ?
O4T Mo4 O2A2 95.2(2) . . ?
O45 Mo4 O2A2 85.19(19) . . ?
O54 Mo4 O2A2 161.21(19) . . ?
O4T Mo4 O34 96.5(2) . . ?
O45 Mo4 O34 155.47(18) . . ?
O54 Mo4 O34 86.87(17) . . ?
O2A2 Mo4 O34 85.79(19) . . ?
O4T Mo4 O2P 168.63(19) . . ?
O45 Mo4 O2P 83.32(17) . . ?
O54 Mo4 O2P 80.70(16) . . ?
O2A2 Mo4 O2P 80.60(17) . . ?
O34 Mo4 O2P 72.72(16) . . ?
O4T Mo4 Mo5 100.52(16) . . ?
O45 Mo4 Mo5 48.30(13) . . ?
O54 Mo4 Mo5 48.40(12) . . ?
O2A2 Mo4 Mo5 133.41(14) . . ?
O34 Mo4 Mo5 134.56(12) . . ?
O2P Mo4 Mo5 89.90(11) . . ?
O5T Mo5 O45 106.5(2) . . ?
O5T Mo5 O54 103.7(2) . . ?
O45 Mo5 O54 94.18(18) . . ?
O5T Mo5 O1A3 93.4(2) . . ?
O45 Mo5 O1A3 86.47(19) . . ?
O54 Mo5 O1A3 161.90(19) . . ?
O5T Mo5 O56 96.1(2) . . ?
O45 Mo5 O56 156.60(18) . . ?
O54 Mo5 O56 86.13(17) . . ?
O1A3 Mo5 O56 86.21(19) . . ?
O5T Mo5 O3P 168.63(19) . . ?
O45 Mo5 O3P 83.10(17) . . ?
O54 Mo5 O3P 81.21(16) . . ?
O1A3 Mo5 O3P 80.92(18) . . ?
O56 Mo5 O3P 73.82(16) . . ?
O5T Mo5 Mo4 100.85(16) . . ?
O45 Mo5 Mo4 48.19(13) . . ?
O54 Mo5 Mo4 48.16(12) . . ?
O1A3 Mo5 Mo4 134.61(14) . . ?
O56 Mo5 Mo4 133.75(13) . . ?
O3P Mo5 Mo4 90.07(11) . . ?
O6T Mo6 O16 106.3(2) . . ?
O6T Mo6 O61 103.3(2) . . ?
O16 Mo6 O61 94.85(19) . . ?
O6T Mo6 O2A3 96.1(2) . . ?
O16 Mo6 O2A3 85.5(2) . . ?
O61 Mo6 O2A3 159.61(19) . . ?
O6T Mo6 O56 97.8(2) . . ?
O16 Mo6 O56 155.10(19) . . ?
O61 Mo6 O56 85.16(18) . . ?
O2A3 Mo6 O56 86.09(19) . . ?
O6T Mo6 O3P 169.4(2) . . ?
O16 Mo6 O3P 82.72(17) . . ?
O61 Mo6 O3P 80.98(16) . . ?
O2A3 Mo6 O3P 78.84(18) . . ?
O56 Mo6 O3P 72.67(16) . . ?
O6T Mo6 Mo1 100.45(17) . . ?
O16 Mo6 Mo1 48.52(14) . . ?
O61 Mo6 Mo1 48.53(13) . . ?
O2A3 Mo6 Mo1 133.83(15) . . ?
O56 Mo6 Mo1 132.94(13) . . ?
O3P Mo6 Mo1 89.69(11) . . ?
O1A1 As1 O2A1 112.2(2) . . ?
O1A1 As1 C2A1 110.3(4) . . ?
O2A1 As1 C2A1 111.2(4) . . ?
O1A1 As1 C1A1 106.9(3) . . ?
O2A1 As1 C1A1 107.2(3) . . ?
C2A1 As1 C1A1 108.9(4) . . ?
O1A2 As2 O2A2 115.4(2) . . ?
O1A2 As2 C1A2 108.3(4) . . ?
O2A2 As2 C1A2 109.8(4) . . ?
O1A2 As2 C2A2 106.6(4) . . ?
O2A2 As2 C2A2 106.8(4) . . ?
C1A2 As2 C2A2 109.9(5) . . ?
O1A3 As3 O2A3 115.0(3) . . ?
O1A3 As3 C2A3 107.4(3) . . ?
O2A3 As3 C2A3 108.2(3) . . ?
O1A3 As3 C1A3 105.8(3) . . ?
O2A3 As3 C1A3 107.8(3) . . ?
C2A3 As3 C1A3 112.8(3) . . ?
P O1P Mo1 125.7(2) . . ?
P O1P Mo2 124.7(2) . . ?
Mo1 O1P Mo2 100.38(16) . . ?
P O2P Mo4 124.4(2) . . ?
P O2P Mo3 123.9(2) . . ?
Mo4 O2P Mo3 99.17(15) . . ?
P O3P Mo5 124.2(2) . . ?
P O3P Mo6 123.4(2) . . ?
Mo5 O3P Mo6 97.64(16) . . ?
As1 O1A1 Mo1 127.8(3) . . ?
Mo2 O12 Mo1 115.7(2) . . ?
As2 O1A2 Mo3 132.6(3) . . ?
As3 O1A3 Mo5 131.9(3) . . ?
Mo6 O16 Mo1 83.21(18) . . ?
As1 O2A1 Mo2 126.7(3) . . ?
As2 O2A2 Mo4 132.9(3) . . ?
Mo3 O23 Mo2 83.23(18) . . ?
As3 O2A3 Mo6 133.2(3) . . ?
Mo3 O32 Mo2 82.94(18) . . ?
Mo3 O32 Na 137.9(2) . . ?
Mo2 O32 Na 135.5(2) . . ?
Mo4 O34 Mo3 116.3(2) . . ?
Mo4 O45 Mo5 83.51(17) . . ?
Mo4 O54 Mo5 83.44(16) . . ?
Mo4 O54 Na 136.6(2) . . ?
Mo5 O54 Na 137.6(2) . . ?
Mo5 O56 Mo6 115.7(2) . . ?
Mo6 O61 Mo1 83.20(17) . . ?
Mo6 O61 Na 138.9(2) . . ?
Mo1 O61 Na 135.0(2) . . ?
C2 C1 P 111.4(5) . . ?
C1 C2 C3 113.4(6) . . ?
O2 C3 O1 122.4(8) . . ?
O2 C3 C2 125.6(8) . . ?
O1 C3 C2 111.8(7) . . ?
O1S1 S1 C2S1 106.3(4) . . ?
O1S1 S1 C1S1 106.4(3) . . ?
C2S1 S1 C1S1 96.9(4) . . ?
S1 O1S1 Na 131.4(3) . . ?
O1S2 S2 C1S2 106.9(3) . . ?
O1S2 S2 C2S2 106.0(3) . . ?
C1S2 S2 C2S2 95.8(4) . . ?
S3A S3 O1S3 73.1(4) . . ?
S3A S3 C1S3 70.6(5) . . ?
O1S3 S3 C1S3 106.8(4) . . ?
S3A S3 C2S3 52.2(5) . . ?
O1S3 S3 C2S3 104.5(5) . . ?
C1S3 S3 C2S3 99.8(5) . . ?
S3 S3A C2S3 86.5(7) . . ?
S3 S3A O1S3 64.0(4) . . ?
C2S3 S3A O1S3 118.9(7) . . ?
S3 S3A C1S3 70.4(5) . . ?
C2S3 S3A C1S3 116.8(7) . . ?
O1S3 S3A C1S3 102.4(5) . . ?
S3 S3A Na 104.7(4) . . ?
C2S3 S3A Na 147.4(7) . . ?
O1S3 S3A Na 47.1(3) . . ?
C1S3 S3A Na 95.8(4) . . ?
S3 O1S3 S3A 42.9(3) . . ?
S3 O1S3 Na 136.3(3) . . ?
S3A O1S3 Na 103.2(4) . . ?
S3 C1S3 S3A 39.0(3) . . ?
S3A C2S3 S3 41.3(5) . . ?
O1S4 S4 C2S4 107.2(6) . . ?
O1S4 S4 C1S4 105.9(4) . . ?
C2S4 S4 C1S4 97.4(6) . . ?
S4 O1S4 Na 126.8(3) . . ?
O1S5 S5 C2S5 103.9(5) . . ?
O1S5 S5 C1S5 105.9(4) . . ?
C2S5 S5 C1S5 98.4(5) . . ?
O1S6 S6 C2S6 107.0(4) . . ?
O1S6 S6 C1S6 106.3(4) . . ?
C2S6 S6 C1S6 98.0(5) . . ?
S7A S7 O2S7 44.8(10) . . ?
S7A S7 O1S7 53.5(9) . . ?
O2S7 S7 O1S7 78.7(7) . . ?
S7A S7 C2S7 92.9(11) . . ?
O2S7 S7 C2S7 106.8(9) . . ?
O1S7 S7 C2S7 39.5(8) . . ?
S7A S7 C1S7 66.4(11) . . ?
O2S7 S7 C1S7 107.0(9) . . ?
O1S7 S7 C1S7 78.6(8) . . ?
C2S7 S7 C1S7 96.3(10) . . ?
S7 S7A O2S7 96.4(14) . . ?
S7 S7A O1S7 90.2(12) . . ?
O2S7 S7A O1S7 113.4(15) . . ?
S7 S7A C1S7 82.3(12) . . ?
O2S7 S7A C1S7 153.4(16) . . ?
O1S7 S7A C1S7 93.1(12) . . ?
S7 S7A C2S7 60.2(9) . . ?
O2S7 S7A C2S7 111.5(14) . . ?
O1S7 S7A C2S7 30.1(9) . . ?
C1S7 S7A C2S7 91.0(11) . . ?
C2S7 O1S7 S7A 116.6(15) . . ?
C2S7 O1S7 S7 80.3(12) . . ?
S7A O1S7 S7 36.4(7) . . ?
S7A O2S7 S7 38.8(9) . . ?
S7A C1S7 S7 31.2(6) . . ?
O1S7 C2S7 S7 60.2(11) . . ?
O1S7 C2S7 S7A 33.3(9) . . ?
S7 C2S7 S7A 26.9(5) . . ?
S8A S8 O1S8 63.6(10) . . ?
S8A S8 C2S8 68.8(9) . . ?
O1S8 S8 C2S8 105.4(9) . . ?
S8A S8 C1S8 67.0(9) . . ?
O1S8 S8 C1S8 112.4(9) . . ?
C2S8 S8 C1S8 96.4(7) . . ?
S8A S8 C3S8 41.2(10) . . ?
O1S8 S8 C3S8 27.2(9) . . ?
C2S8 S8 C3S8 101.8(9) . . ?
C1S8 S8 C3S8 86.3(8) . . ?
S8 S8A O1S8 76.9(11) . . ?
S8 S8A C3S8 112.4(14) . . ?
O1S8 S8A C3S8 40.6(11) . . ?
S8 S8A C2S8 80.1(10) . . ?
O1S8 S8A C2S8 116.8(12) . . ?
C3S8 S8A C2S8 140.4(14) . . ?
S8 S8A C1S8 82.8(9) . . ?
O1S8 S8A C1S8 128.4(12) . . ?
C3S8 S8A C1S8 113.2(13) . . ?
C2S8 S8A C1S8 105.4(10) . . ?
C3S8 O1S8 S8A 73.9(18) . . ?
C3S8 O1S8 S8 109(2) . . ?
S8A O1S8 S8 39.5(7) . . ?
S8A C1S8 S8 30.2(4) . . ?
S8A C2S8 S8 31.1(5) . . ?
O1S8 C3S8 S8A 65.5(18) . . ?
O1S8 C3S8 S8 44.1(15) . . ?
S8A C3S8 S8 26.3(6) . . ?
S9A S9 O1S9 45.9(14) 1_655 1_655 ?
S9A S9 C2S9 65.1(16) 1_655 1_655 ?
O1S9 S9 C2S9 91.2(9) 1_655 1_655 ?
O1S9 S9A S9 88.5(19) . 1_455 ?
O1S9 S9A C2S9 117(2) . . ?
S9 S9A C2S9 74.8(17) 1_455 . ?
S9A O1S9 S9 45.7(14) . 1_455 ?
S9 C2S9 S9A 40.1(11) 1_455 . ?
O54 Na O61 86.85(17) . . ?
O54 Na O32 87.77(17) . . ?
O61 Na O32 89.81(18) . . ?
O54 Na O1S4 86.51(18) . . ?
O61 Na O1S4 169.3(2) . . ?
O32 Na O1S4 81.52(18) . . ?
O54 Na O1S3 79.07(18) . . ?
O61 Na O1S3 87.41(19) . . ?
O32 Na O1S3 166.7(2) . . ?
O1S4 Na O1S3 99.6(2) . . ?
O54 Na O1S1 167.7(2) . . ?
O61 Na O1S1 81.42(18) . . ?
O32 Na O1S1 88.49(19) . . ?
O1S4 Na O1S1 104.5(2) . . ?
O1S3 Na O1S1 103.9(2) . . ?
O54 Na S3A 83.72(17) . . ?
O61 Na S3A 117.03(19) . . ?
O32 Na S3A 151.2(2) . . ?
O1S4 Na S3A 70.54(18) . . ?
O1S3 Na S3A 29.70(17) . . ?
O1S1 Na S3A 104.89(19) . . ?



_shelxl_version_number           2014/6


