# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2401866'
loop_
_audit_author_name
_audit_author_address
'shuangxue wu'
;Northeast Normal University
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_audit_creation_date             2024-11-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C143.997 H109.999 Na8 O108.998 P24 V18 W6'
_chemical_formula_sum            'C144 H120 Na8 O109 P24 V18 W6'
_chemical_formula_weight         6541.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
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                   20.772(4)
_cell_length_b                   20.772(4)
_cell_length_c                   53.061(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19827(10)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    32092
_cell_measurement_temperature    193.02
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9486
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            32092
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.594
_diffrn_reflns_theta_max         24.594
_diffrn_reflns_theta_min         2.969
_diffrn_ambient_temperature      193.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6730
_reflns_number_total             7335
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7335
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1277
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1192P)²+2669.2266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3190
_refine_ls_wR_factor_ref         0.3221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C1, C10, C18, C9, C11, C2, C3, C4, C5, C6, C7, C8, C12, C13, C14, C15, C16,
 C17, C23, C24, C25, C26, C27, C28, C1, C10, C18, C9, C11, C2, C3, C4, C5, C6,
 C7, C8, C12, C13, C14, C15, C16, C17, C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C1 \\sim C10 \\sim C18 \\sim C9 \\sim C11 \\sim C2 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16
\\sim C17 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim O1
\\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim
O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim
O18 \\sim O19 \\sim O21 \\sim O20: within 3.8A with sigma of 0.03 and sigma for
terminal atoms of 0.03 within 3.8A
W2 \\sim W1: within 2A with sigma of 0.03 and sigma for terminal atoms of 0.03
within 2A
4. Others
 Fixed Sof: W1(0.9) O3(0.5) O5(0.7) H24(0.6667) H25(0.6667) H26(0.6667)
 H27(0.6667) H28(0.6667) W2(0.1) O21(0.3) O20(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C18(H18), C9(H9), C11(H11), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7),
 C8(H8), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28)
5.b Fitted hexagon refined as free rotating group:
 C1(C10,C18,C9,C11,C2), C3(C4,C5,C6,C7,C8), C23(C24,C25,C26,C27,C28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.40500(6) 0.63545(6) 0.69190(2) 0.0502(4) Uani 0.9 1 d . U P A 1
V1 V 0.40623(16) 0.41900(15) 0.66652(6) 0.0434(7) Uani 1 1 d . . . . .
V2 V 0.27670(18) 0.47652(18) 0.76072(6) 0.0513(8) Uani 1 1 d . . . . .
V3 V 0.02365(17) 0.44966(17) 0.74232(6) 0.0477(7) Uani 1 1 d . . . . .
P1 P 0.2278(3) 0.3200(2) 0.65139(10) 0.0462(11) Uani 1 1 d . . . . .
P2 P 0.3866(3) 0.4302(3) 0.72871(10) 0.0490(11) Uani 1 1 d . . . . .
P3 P 0.1208(3) 0.3705(3) 0.72794(9) 0.0478(11) Uani 1 1 d . . . . .
P4 P 0.1758(3) 0.5563(3) 0.77433(9) 0.0493(11) Uani 1 1 d . . . . .
O1 O 0.333333 0.666667 0.666667 0.042(6) Uani 1 6 d S TU P . .
O2 O 0.4534(7) 0.6137(7) 0.7088(2) 0.053(3) Uani 1 1 d . U . . .
O3 O 0.3065(17) 0.3806(16) 0.6601(7) 0.056(6) Uani 0.5 1 d . U P A 1
O4 O -0.0475(7) 0.4002(8) 0.7604(3) 0.065(4) Uani 1 1 d . U . . .
O5 O 0.2324(15) 0.5396(16) 0.7676(4) 0.076(4) Uani 0.7 1 d . U P A 1
O6 O 0.1260(10) 0.3771(8) 0.7009(3) 0.082(4) Uani 1 1 d . U . . .
O7 O 0.1947(10) 0.4164(9) 0.7378(3) 0.083(4) Uani 1 1 d . U . . .
O8 O 0.3808(10) 0.4289(8) 0.7009(3) 0.074(4) Uani 1 1 d . U . . .
O9 O 0.4238(9) 0.3515(7) 0.6647(3) 0.071(4) Uani 1 1 d . U . . .
O10 O 0.2010(12) 0.6314(10) 0.7671(3) 0.088(4) Uani 1 1 d . U . . .
O11 O 0.4519(11) 0.4735(10) 0.7404(4) 0.093(4) Uani 1 1 d . U . . .
O12 O 0.2617(10) 0.4294(10) 0.7847(3) 0.082(4) Uani 1 1 d . U . . .
O13 O 0.1701(8) 0.3350(8) 0.6613(4) 0.077(4) Uani 1 1 d . U . . .
C1 C 0.2058(8) 0.2290(6) 0.6624(3) 0.064(3) Uani 1 1 d G U . . .
C10 C 0.1459(8) 0.1890(7) 0.6785(3) 0.068(4) Uani 1 1 d G U . . .
H10 H 0.117496 0.209463 0.683956 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1285(8) 0.1183(7) 0.6864(3) 0.080(4) Uani 1 1 d G U . . .
H18 H 0.088438 0.091496 0.697182 0.096 Uiso 1 1 calc R U . . .
C9 C 0.1710(9) 0.0877(6) 0.6783(3) 0.073(4) Uani 1 1 d G U . . .
H9 H 0.159374 0.040384 0.683597 0.088 Uiso 1 1 calc R U . . .
C11 C 0.2309(8) 0.1277(7) 0.6622(3) 0.073(4) Uani 1 1 d G U . . .
H11 H 0.259368 0.107239 0.656784 0.087 Uiso 1 1 calc R U . . .
C2 C 0.2483(7) 0.1984(7) 0.6543(3) 0.071(4) Uani 1 1 d G U . . .
H2 H 0.288428 0.225207 0.643558 0.086 Uiso 1 1 calc R U . . .
O14 O 0.2270(12) 0.3167(9) 0.6247(3) 0.092(5) Uani 1 1 d . U . . .
O15 O 0.1000(12) 0.5039(13) 0.7657(3) 0.113(6) Uani 1 1 d . U . . .
O16 O 0.3286(11) 0.4461(10) 0.7372(3) 0.089(4) Uani 1 1 d . U . . .
C3 C 0.0956(8) 0.2772(6) 0.7369(3) 0.071(4) Uani 1 1 d G U . . .
C4 C 0.0213(8) 0.2225(8) 0.7349(3) 0.073(4) Uani 1 1 d G U . . .
H4 H -0.013307 0.234399 0.728598 0.088 Uiso 1 1 calc R U . . .
C5 C -0.0014(7) 0.1501(7) 0.7423(3) 0.085(5) Uani 1 1 d G U . . .
H5 H -0.051097 0.113467 0.740927 0.102 Uiso 1 1 calc R U . . .
C6 C 0.0503(9) 0.1323(6) 0.7516(3) 0.087(5) Uani 1 1 d G U . . .
H6 H 0.035184 0.083849 0.756572 0.104 Uiso 1 1 calc R U . . .
C7 C 0.1247(8) 0.1870(8) 0.7536(3) 0.087(5) Uani 1 1 d G U . . .
H7 H 0.159257 0.175163 0.759889 0.104 Uiso 1 1 calc R U . . .
C8 C 0.1473(7) 0.2595(7) 0.7462(3) 0.078(4) Uani 1 1 d G U . . .
H8 H 0.197049 0.296095 0.747560 0.094 Uiso 1 1 calc R U . . .
O17 O 0.0656(11) 0.3853(10) 0.7379(4) 0.094(4) Uani 1 1 d . U . . .
C12 C 0.3609(16) 0.3378(13) 0.7395(5) 0.079(4) Uani 1 1 d . U . . .
C13 C 0.3772(19) 0.3303(16) 0.7640(6) 0.106(6) Uani 1 1 d . U . . .
H13 H 0.401968 0.370671 0.774789 0.127 Uiso 1 1 calc R U . . .
C14 C 0.3535(19) 0.2564(15) 0.7716(6) 0.109(6) Uani 1 1 d . U . . .
H14 H 0.355579 0.246030 0.788526 0.131 Uiso 1 1 calc R U . . .
C15 C 0.3277(19) 0.2007(16) 0.7544(6) 0.108(6) Uani 1 1 d . U . . .
H15 H 0.318871 0.154287 0.759653 0.130 Uiso 1 1 calc R U . . .
C16 C 0.3143(17) 0.2085(14) 0.7306(6) 0.093(5) Uani 1 1 d . U . . .
H16 H 0.297489 0.168654 0.719476 0.112 Uiso 1 1 calc R U . . .
C17 C 0.3261(16) 0.2799(13) 0.7220(5) 0.085(4) Uani 1 1 d . U . . .
H17 H 0.311696 0.286715 0.706042 0.102 Uiso 1 1 calc R U . . .
C23 C 0.1756(12) 0.5558(13) 0.8081(3) 0.100(5) Uani 1 1 d G U . . .
C24 C 0.1128(11) 0.5518(14) 0.8189(4) 0.115(5) Uani 1 1 d G U . B 1
H24 H 0.073113 0.544477 0.808824 0.137 Uiso 0.6667 1 calc R U P B 1
C25 C 0.1093(12) 0.5588(15) 0.8449(4) 0.135(7) Uani 1 1 d G U . B 1
H25 H 0.067294 0.556156 0.852127 0.161 Uiso 0.6667 1 calc R U P B 1
C26 C 0.1687(14) 0.5698(15) 0.8600(3) 0.129(7) Uani 1 1 d G U . B .
H26 H 0.166319 0.574493 0.877340 0.155 Uiso 0.6667 1 calc R U P C 1
C27 C 0.2315(12) 0.5738(15) 0.8491(4) 0.135(7) Uani 1 1 d G U . B 1
H27 H 0.271165 0.581150 0.859250 0.162 Uiso 0.6667 1 calc R U P B 1
C28 C 0.2350(11) 0.5668(14) 0.8232(4) 0.113(5) Uani 1 1 d G U . B 1
H28 H 0.276985 0.569471 0.815946 0.135 Uiso 0.6667 1 calc R U P B 1
O18 O 0.4179(6) 0.7251(6) 0.7073(2) 0.041(2) Uani 1 1 d . U . . .
O19 O 0.4753(6) 0.6993(6) 0.6664(2) 0.038(2) Uani 1 1 d . U . . .
Na1 Na 0.2677(4) 0.4456(4) 0.69396(14) 0.0543(17) Uani 1 1 d . . . . .
Na2 Na 0.333333 0.666667 0.7481(2) 0.057(3) Uani 1 3 d S T P A .
W2 W 0.3601(5) 0.5911(5) 0.69237(17) 0.059(2) Uani 0.1 1 d . U P A 2
O21 O 0.204(3) 0.488(4) 0.7645(10) 0.072(7) Uani 0.3 1 d . U P A 2
O20 O 0.278(2) 0.3573(17) 0.6662(6) 0.057(5) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 2.3225(10) . ?
W1 O2 1.572(13) . ?
W1 O18 1.925(11) . ?
W1 O18 1.941(10) 3_565 ?
W1 O19 1.946(11) . ?
W1 O19 1.931(10) 14_456 ?
W1 Na1 3.542(7) 15_556 ?
W1 Na1 3.555(8) 2_665 ?
W1 Na1 3.528(7) . ?
W1 Na2 3.533(11) . ?
V1 O3 1.84(3) . ?
V1 O6 1.963(17) 15_556 ?
V1 O8 1.937(15) . ?
V1 O9 1.619(15) . ?
V1 O13 1.902(15) 15_556 ?
V1 Na1 3.506(8) . ?
V1 Na1 3.582(8) 15_556 ?
V1 O20 2.30(4) . ?
V2 O5 1.98(2) . ?
V2 O7 1.953(18) . ?
V2 O10 1.951(17) 2_665 ?
V2 O12 1.539(16) . ?
V2 O16 1.949(18) . ?
V2 Na1 3.588(8) . ?
V2 Na2 3.576(4) . ?
V2 O21 1.66(5) . ?
V3 O4 1.626(13) . ?
V3 O11 2.069(19) 3_565 ?
V3 O14 1.932(17) 14_456 ?
V3 O15 1.88(2) . ?
V3 O17 1.940(18) . ?
P1 O3 1.55(3) . ?
P1 O13 1.478(15) . ?
P1 C1 1.806(10) . ?
P1 O14 1.418(18) . ?
P1 Na1 3.230(9) . ?
P1 O20 1.23(4) . ?
P2 O8 1.482(16) . ?
P2 O11 1.347(19) . ?
P2 O16 1.471(19) . ?
P2 C12 1.81(2) . ?
P2 Na1 3.224(9) . ?
P3 O6 1.439(16) . ?
P3 O7 1.441(19) . ?
P3 C3 1.800(11) . ?
P3 O17 1.429(18) . ?
P3 Na1 3.200(9) . ?
P4 O5 1.43(2) . ?
P4 O10 1.427(18) . ?
P4 O15 1.47(2) . ?
P4 C23 1.791(15) . ?
P4 Na2 3.225(7) . ?
P4 O21 1.85(5) . ?
O1 W2 2.346(9) . ?
O1 W2 2.346(9) 14_456 ?
O1 W2 2.346(9) 2_665 ?
O1 W2 2.346(9) 15_556 ?
O1 W2 2.346(9) 13_566 ?
O1 W2 2.346(9) 3_565 ?
O2 W2 1.956(16) . ?
O3 Na1 2.60(4) . ?
O5 Na2 2.63(3) . ?
O6 Na1 2.576(19) . ?
O7 Na1 2.67(2) . ?
O8 Na1 2.566(19) . ?
O10 Na2 2.66(2) . ?
O13 Na1 2.779(19) . ?
C1 C10 1.3900 . ?
C1 C2 1.3900 . ?
C10 H10 0.9300 . ?
C10 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C2 1.3900 . ?
C2 H2 0.9300 . ?
O16 Na1 2.62(2) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C12 C13 1.37(4) . ?
C12 C17 1.40(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.42(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.36(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.32(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.45(3) . ?
C17 H17 0.9300 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
O18 Na1 2.623(13) 2_665 ?
O18 Na2 2.667(15) . ?
O18 W2 1.289(14) 2_665 ?
O19 Na1 2.675(13) 2_665 ?
O19 Na1 2.620(13) 15_556 ?
O19 W2 1.554(14) 15_556 ?
Na1 W2 2.650(12) . ?
Na1 O20 2.45(3) . ?

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 W1 Na1 93.28(13) . . ?
O1 W1 Na1 92.91(13) . 15_556 ?
O1 W1 Na1 92.58(12) . 2_665 ?
O1 W1 Na2 92.71(12) . . ?
O2 W1 O1 179.5(5) . . ?
O2 W1 O18 103.5(6) . 3_565 ?
O2 W1 O18 103.7(6) . . ?
O2 W1 O19 102.1(6) . 14_456 ?
O2 W1 O19 102.8(6) . . ?
O2 W1 Na1 87.8(5) . 2_665 ?
O2 W1 Na1 86.7(5) . 15_556 ?
O2 W1 Na1 86.4(5) . . ?
O2 W1 Na2 87.7(5) . . ?
O18 W1 O1 76.6(3) 3_565 . ?
O18 W1 O1 76.9(3) . . ?
O18 W1 O18 88.5(6) . 3_565 ?
O18 W1 O19 153.6(5) 3_565 . ?
O18 W1 O19 154.2(5) . 14_456 ?
O18 W1 O19 86.7(5) . . ?
O18 W1 Na1 46.3(3) . 2_665 ?
O18 W1 Na1 47.1(4) 3_565 . ?
O18 W1 Na1 134.7(3) 3_565 2_665 ?
O18 W1 Na1 133.1(4) . 15_556 ?
O18 W1 Na1 135.4(4) . . ?
O18 W1 Na1 134.0(3) 3_565 15_556 ?
O18 W1 Na2 48.1(3) . . ?
O18 W1 Na2 48.2(3) 3_565 . ?
O19 W1 O1 77.1(3) . . ?
O19 W1 O1 77.4(3) 14_456 . ?
O19 W1 O18 85.9(5) 14_456 3_565 ?
O19 W1 O19 87.29(12) 14_456 . ?
O19 W1 Na1 47.9(3) . 2_665 ?
O19 W1 Na1 46.9(4) 14_456 . ?
O19 W1 Na1 135.1(4) 14_456 2_665 ?
O19 W1 Na1 46.6(3) . 15_556 ?
O19 W1 Na1 48.2(3) 14_456 15_556 ?
O19 W1 Na1 134.0(3) . . ?
O19 W1 Na2 134.7(3) . . ?
O19 W1 Na2 134.0(3) 14_456 . ?
Na1 W1 Na1 90.18(12) . 15_556 ?
Na1 W1 Na1 89.73(13) 15_556 2_665 ?
Na1 W1 Na1 174.13(17) . 2_665 ?
Na1 W1 Na2 89.98(13) . . ?
Na2 W1 Na1 174.35(17) . 15_556 ?
Na2 W1 Na1 89.54(12) . 2_665 ?
O3 V1 O6 82.2(12) . 15_556 ?
O3 V1 O8 84.9(12) . . ?
O3 V1 O13 148.9(10) . 15_556 ?
O3 V1 Na1 102.9(9) . 15_556 ?
O3 V1 Na1 46.4(11) . . ?
O6 V1 Na1 103.3(5) 15_556 . ?
O6 V1 Na1 44.4(5) 15_556 15_556 ?
O6 V1 O20 94.1(10) 15_556 . ?
O8 V1 O6 142.7(6) . 15_556 ?
O8 V1 Na1 45.8(5) . . ?
O8 V1 Na1 106.1(5) . 15_556 ?
O8 V1 O20 76.5(10) . . ?
O9 V1 O3 107.9(11) . . ?
O9 V1 O6 107.3(7) . 15_556 ?
O9 V1 O8 109.9(7) . . ?
O9 V1 O13 103.0(7) . 15_556 ?
O9 V1 Na1 134.0(6) . 15_556 ?
O9 V1 Na1 136.0(6) . . ?
O9 V1 O20 102.4(9) . . ?
O13 V1 O6 84.9(8) 15_556 15_556 ?
O13 V1 O8 88.4(7) 15_556 . ?
O13 V1 Na1 110.5(5) 15_556 . ?
O13 V1 Na1 50.2(6) 15_556 15_556 ?
O13 V1 O20 153.7(8) 15_556 . ?
Na1 V1 Na1 89.9(2) . 15_556 ?
O20 V1 Na1 44.1(7) . . ?
O5 V2 Na1 107.5(7) . . ?
O5 V2 Na2 46.1(8) . . ?
O7 V2 O5 89.6(10) . . ?
O7 V2 Na1 47.1(6) . . ?
O7 V2 Na2 106.8(5) . . ?
O10 V2 O5 82.0(11) 2_665 . ?
O10 V2 O7 148.2(7) 2_665 . ?
O10 V2 Na1 106.6(5) 2_665 . ?
O10 V2 Na2 47.1(6) 2_665 . ?
O12 V2 O5 104.8(10) . . ?
O12 V2 O7 105.9(9) . . ?
O12 V2 O10 105.9(9) . 2_665 ?
O12 V2 O16 107.0(8) . . ?
O12 V2 Na1 136.6(7) . . ?
O12 V2 Na2 135.0(7) . . ?
O12 V2 O21 94.8(19) . . ?
O16 V2 O5 148.2(9) . . ?
O16 V2 O7 80.8(8) . . ?
O16 V2 O10 90.4(8) . 2_665 ?
O16 V2 Na1 45.4(6) . . ?
O16 V2 Na2 107.9(6) . . ?
Na2 V2 Na1 88.3(2) . . ?
O21 V2 O7 67(2) . . ?
O21 V2 O10 110(2) . 2_665 ?
O21 V2 O16 145(2) . . ?
O21 V2 Na1 100.1(19) . . ?
O21 V2 Na2 71(2) . . ?
O4 V3 O11 101.1(7) . 3_565 ?
O4 V3 O14 103.8(8) . 14_456 ?
O4 V3 O15 102.5(8) . . ?
O4 V3 O17 102.4(7) . . ?
O14 V3 O11 91.0(9) 14_456 3_565 ?
O14 V3 O17 88.3(9) 14_456 . ?
O15 V3 O11 82.4(10) . 3_565 ?
O15 V3 O14 153.6(8) . 14_456 ?
O15 V3 O17 87.6(10) . . ?
O17 V3 O11 156.0(7) . 3_565 ?
O3 P1 C1 111.3(12) . . ?
O3 P1 Na1 52.8(13) . . ?
O13 P1 O3 110.9(14) . . ?
O13 P1 C1 107.3(7) . . ?
O13 P1 Na1 59.2(7) . . ?
C1 P1 Na1 116.5(6) . . ?
O14 P1 O3 108.6(15) . . ?
O14 P1 O13 112.1(12) . . ?
O14 P1 C1 106.5(9) . . ?
O14 P1 Na1 136.9(7) . . ?
O20 P1 O13 99.6(16) . . ?
O20 P1 C1 98.0(14) . . ?
O20 P1 O14 131.0(18) . . ?
O20 P1 Na1 41.4(14) . . ?
O8 P2 C12 108.6(11) . . ?
O8 P2 Na1 51.1(7) . . ?
O11 P2 O8 121.2(12) . . ?
O11 P2 O16 111.8(12) . . ?
O11 P2 C12 103.1(12) . . ?
O11 P2 Na1 139.7(7) . . ?
O16 P2 O8 103.9(10) . . ?
O16 P2 C12 107.5(12) . . ?
O16 P2 Na1 53.0(7) . . ?
C12 P2 Na1 116.9(9) . . ?
O6 P3 O7 107.1(10) . . ?
O6 P3 C3 109.3(9) . . ?
O6 P3 Na1 52.0(7) . . ?
O7 P3 C3 104.8(8) . . ?
O7 P3 Na1 56.0(7) . . ?
C3 P3 Na1 111.4(6) . . ?
O17 P3 O6 112.3(12) . . ?
O17 P3 O7 115.4(12) . . ?
O17 P3 C3 107.6(9) . . ?
O17 P3 Na1 140.9(8) . . ?
O5 P4 O10 107.6(14) . . ?
O5 P4 O15 116.7(16) . . ?
O5 P4 C23 104.4(12) . . ?
O5 P4 Na2 53.0(11) . . ?
O10 P4 O15 113.4(13) . . ?
O10 P4 C23 105.9(11) . . ?
O10 P4 Na2 54.5(8) . . ?
O10 P4 O21 132(2) . . ?
O15 P4 C23 108.0(11) . . ?
O15 P4 Na2 136.3(8) . . ?
O15 P4 O21 89(2) . . ?
C23 P4 Na2 115.8(8) . . ?
C23 P4 O21 106.1(18) . . ?
O21 P4 Na2 79.9(19) . . ?
W1 O1 W1 89.91(3) . 14_456 ?
W1 O1 W1 90.09(3) 3_565 . ?
W1 O1 W1 89.91(3) 3_565 14_456 ?
W1 O1 W1 180.00(4) . 13_566 ?
W1 O1 W1 89.91(3) . 15_556 ?
W1 O1 W1 90.09(3) 13_566 15_556 ?
W1 O1 W1 89.91(4) 2_665 15_556 ?
W1 O1 W1 90.09(4) 13_566 14_456 ?
W1 O1 W1 90.09(4) 2_665 3_565 ?
W1 O1 W1 90.09(3) 15_556 14_456 ?
W1 O1 W1 89.91(3) 3_565 13_566 ?
W1 O1 W1 180.0 2_665 14_456 ?
W1 O1 W1 180.0 3_565 15_556 ?
W1 O1 W1 90.09(3) 2_665 . ?
W1 O1 W1 89.91(3) 2_665 13_566 ?
W1 O1 W2 71.7(2) 2_665 3_565 ?
W1 O1 W2 157.1(2) 15_556 3_565 ?
W1 O1 W2 22.9(2) 2_665 2_665 ?
W1 O1 W2 108.3(2) 13_566 2_665 ?
W1 O1 W2 108.3(2) 14_456 3_565 ?
W1 O1 W2 108.3(2) 3_565 13_566 ?
W1 O1 W2 103.3(2) . 3_565 ?
W1 O1 W2 103.3(2) 14_456 13_566 ?
W1 O1 W2 22.9(2) 14_456 14_456 ?
W1 O1 W2 157.1(2) 14_456 2_665 ?
W1 O1 W2 103.3(2) 13_566 15_556 ?
W1 O1 W2 103.3(2) 3_565 2_665 ?
W1 O1 W2 71.7(2) 15_556 13_566 ?
W1 O1 W2 22.9(2) 3_565 3_565 ?
W1 O1 W2 108.3(2) . 14_456 ?
W1 O1 W2 76.7(2) 15_556 2_665 ?
W1 O1 W2 103.3(2) 15_556 14_456 ?
W1 O1 W2 71.7(2) 13_566 14_456 ?
W1 O1 W2 108.3(2) 2_665 15_556 ?
W1 O1 W2 76.7(2) 2_665 13_566 ?
W1 O1 W2 76.7(2) . 15_556 ?
W1 O1 W2 71.7(2) 14_456 15_556 ?
W1 O1 W2 22.9(2) 15_556 15_556 ?
W1 O1 W2 157.1(2) . 13_566 ?
W1 O1 W2 22.9(2) 13_566 13_566 ?
W1 O1 W2 76.7(2) 13_566 3_565 ?
W1 O1 W2 71.7(2) . 2_665 ?
W1 O1 W2 157.1(2) 2_665 14_456 ?
W1 O1 W2 76.7(2) 3_565 14_456 ?
W1 O1 W2 157.1(2) 3_565 15_556 ?
W2 O1 W2 89.6(3) 13_566 14_456 ?
W2 O1 W2 180.0 2_665 14_456 ?
W2 O1 W2 90.4(3) 2_665 15_556 ?
W2 O1 W2 89.6(3) 13_566 15_556 ?
W2 O1 W2 90.4(3) 15_556 . ?
W2 O1 W2 89.6(3) 2_665 . ?
W2 O1 W2 90.4(3) 3_565 14_456 ?
W2 O1 W2 90.4(3) 14_456 . ?
W2 O1 W2 180.0 3_565 15_556 ?
W2 O1 W2 180.0(4) 13_566 . ?
W2 O1 W2 89.6(3) 3_565 . ?
W2 O1 W2 89.6(3) 14_456 15_556 ?
V1 O3 Na1 102.8(14) . . ?
P1 O3 V1 155(2) . . ?
P1 O3 Na1 98.8(15) . . ?
V2 O5 Na2 101.0(10) . . ?
P4 O5 V2 157.1(19) . . ?
P4 O5 Na2 101.2(13) . . ?
V1 O6 Na1 103.4(7) 14_456 . ?
P3 O6 V1 152.6(11) . 14_456 ?
P3 O6 Na1 101.9(9) . . ?
V2 O7 Na1 100.5(8) . . ?
P3 O7 V2 161.6(13) . . ?
P3 O7 Na1 97.5(9) . . ?
V1 O8 Na1 101.4(7) . . ?
P2 O8 V1 156.3(12) . . ?
P2 O8 Na1 102.3(8) . . ?
V2 O10 Na2 100.5(8) 3_565 . ?
P4 O10 V2 159.8(14) . 3_565 ?
P4 O10 Na2 99.6(9) . . ?
P2 O11 V3 148.6(11) . 2_665 ?
V1 O13 Na1 98.1(7) 14_456 . ?
P1 O13 V1 166.8(13) . 14_456 ?
P1 O13 Na1 93.7(8) . . ?
C10 C1 P1 120.5(8) . . ?
C10 C1 C2 120.0 . . ?
C2 C1 P1 119.5(8) . . ?
C1 C10 H10 120.0 . . ?
C1 C10 C18 120.0 . . ?
C18 C10 H10 120.0 . . ?
C10 C18 H18 120.0 . . ?
C10 C18 C9 120.0 . . ?
C9 C18 H18 120.0 . . ?
C18 C9 H9 120.0 . . ?
C18 C9 C11 120.0 . . ?
C11 C9 H9 120.0 . . ?
C9 C11 H11 120.0 . . ?
C2 C11 C9 120.0 . . ?
C2 C11 H11 120.0 . . ?
C1 C2 H2 120.0 . . ?
C11 C2 C1 120.0 . . ?
C11 C2 H2 120.0 . . ?
P1 O14 V3 155.1(11) . 15_556 ?
P4 O15 V3 156.8(12) . . ?
V2 O16 Na1 102.6(8) . . ?
P2 O16 V2 156.6(13) . . ?
P2 O16 Na1 100.3(9) . . ?
C4 C3 P3 117.8(9) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 P3 122.2(9) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
P3 O17 V3 151.3(12) . . ?
C13 C12 P2 118(2) . . ?
C13 C12 C17 126(2) . . ?
C17 C12 P2 116.9(19) . . ?
C12 C13 H13 122.5 . . ?
C12 C13 C14 115(3) . . ?
C14 C13 H13 122.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 121(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 118.1 . . ?
C16 C15 C14 124(3) . . ?
C16 C15 H15 118.1 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119(3) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 115(3) . . ?
C12 C17 H17 122.6 . . ?
C16 C17 H17 122.6 . . ?
C24 C23 P4 114.4(12) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 P4 125.2(12) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
W1 O18 W1 116.5(6) . 2_665 ?
W1 O18 Na1 101.7(4) . 2_665 ?
W1 O18 Na1 100.2(5) 2_665 2_665 ?
W1 O18 Na2 99.3(4) . . ?
W1 O18 Na2 98.9(4) 2_665 . ?
Na1 O18 Na2 141.3(5) 2_665 . ?
W2 O18 Na1 77.0(7) 2_665 2_665 ?
W2 O18 Na2 121.6(7) 2_665 . ?
W1 O19 W1 115.7(5) 15_556 . ?
W1 O19 Na1 99.3(5) 15_556 2_665 ?
W1 O19 Na1 99.4(4) . 2_665 ?
W1 O19 Na1 100.7(5) . 15_556 ?
W1 O19 Na1 100.5(5) 15_556 15_556 ?
Na1 O19 Na1 142.0(5) 15_556 2_665 ?
W2 O19 Na1 126.7(7) 15_556 2_665 ?
O3 Na1 P3 127.0(7) . . ?
O3 Na1 O7 140.2(8) . . ?
O3 Na1 O13 55.2(8) . . ?
O3 Na1 O16 109.4(9) . . ?
O3 Na1 O18 137.3(7) . 3_565 ?
O3 Na1 O19 103.3(8) . 3_565 ?
O3 Na1 O19 77.1(7) . 14_456 ?
O6 Na1 P3 26.1(4) . . ?
O6 Na1 O3 112.1(8) . . ?
O6 Na1 O7 52.3(5) . . ?
O6 Na1 O13 58.2(5) . . ?
O6 Na1 O16 107.0(6) . . ?
O6 Na1 O18 102.2(5) . 3_565 ?
O6 Na1 O19 76.8(5) . 3_565 ?
O6 Na1 O19 137.4(5) . 14_456 ?
O6 Na1 W2 127.6(5) . . ?
O7 Na1 P3 26.5(4) . . ?
O7 Na1 O13 104.9(5) . . ?
O7 Na1 O19 106.7(5) . 3_565 ?
O8 Na1 P3 124.6(4) . . ?
O8 Na1 O3 59.2(8) . . ?
O8 Na1 O6 140.8(6) . . ?
O8 Na1 O7 107.4(6) . . ?
O8 Na1 O13 108.4(5) . . ?
O8 Na1 O16 53.3(5) . . ?
O8 Na1 O18 107.1(5) . 3_565 ?
O8 Na1 O19 80.7(5) . 14_456 ?
O8 Na1 O19 140.9(5) . 3_565 ?
O8 Na1 W2 88.2(5) . . ?
O13 Na1 P3 79.9(4) . . ?
O16 Na1 P3 81.3(5) . . ?
O16 Na1 O7 57.1(6) . . ?
O16 Na1 O13 134.5(6) . . ?
O16 Na1 O18 82.6(5) . 3_565 ?
O16 Na1 O19 142.1(5) . 3_565 ?
O16 Na1 O19 108.4(6) . 14_456 ?
O16 Na1 W2 87.2(5) . . ?
O18 Na1 P3 94.7(3) 3_565 . ?
O18 Na1 O7 81.2(5) 3_565 . ?
O18 Na1 O13 140.0(5) 3_565 . ?
O18 Na1 O19 60.2(4) 3_565 3_565 ?
O18 Na1 W2 28.3(3) 3_565 . ?
O19 Na1 P3 94.2(3) 3_565 . ?
O19 Na1 P3 150.5(4) 14_456 . ?
O19 Na1 O7 141.1(5) 14_456 . ?
O19 Na1 O13 80.5(4) 3_565 . ?
O19 Na1 O13 108.3(5) 14_456 . ?
O19 Na1 O18 60.4(4) 14_456 3_565 ?
O19 Na1 O19 60.7(4) 14_456 3_565 ?
O19 Na1 W2 34.3(3) 14_456 . ?
W2 Na1 P3 123.0(4) . . ?
W2 Na1 O7 107.0(5) . . ?
W2 Na1 O13 137.4(5) . . ?
O20 Na1 P3 113.3(9) . . ?
O20 Na1 O6 100.3(10) . . ?
O20 Na1 O7 127.3(9) . . ?
O20 Na1 O8 63.4(9) . . ?
O20 Na1 O13 46.2(9) . . ?
O20 Na1 O16 107.8(9) . . ?
O20 Na1 O19 90.7(9) . 14_456 ?
O20 Na1 W2 123.4(9) . . ?
P4 Na2 P4 102.7(3) . 2_665 ?
P4 Na2 P4 102.7(3) 3_565 2_665 ?
P4 Na2 P4 102.7(3) 3_565 . ?
O5 Na2 P4 25.7(5) 2_665 2_665 ?
O5 Na2 P4 81.7(6) 2_665 3_565 ?
O5 Na2 P4 122.3(7) . 3_565 ?
O5 Na2 P4 25.7(5) . . ?
O5 Na2 P4 81.7(6) 3_565 . ?
O5 Na2 P4 81.7(6) . 2_665 ?
O5 Na2 P4 25.7(5) 3_565 3_565 ?
O5 Na2 P4 122.3(7) 2_665 . ?
O5 Na2 P4 122.3(7) 3_565 2_665 ?
O5 Na2 O5 105.5(7) . 2_665 ?
O5 Na2 O5 105.5(7) 3_565 2_665 ?
O5 Na2 O5 105.5(7) . 3_565 ?
O5 Na2 O10 58.3(7) 3_565 . ?
O5 Na2 O10 134.4(8) 2_665 . ?
O5 Na2 O10 51.6(6) . . ?
O5 Na2 O10 134.4(8) 3_565 2_665 ?
O5 Na2 O10 134.4(8) . 3_565 ?
O5 Na2 O10 51.6(6) 2_665 2_665 ?
O5 Na2 O10 58.3(7) . 2_665 ?
O5 Na2 O10 58.3(7) 2_665 3_565 ?
O5 Na2 O10 51.6(6) 3_565 3_565 ?
O5 Na2 O18 82.0(6) . 3_565 ?
O5 Na2 O18 142.2(7) 3_565 3_565 ?
O5 Na2 O18 82.0(6) 3_565 2_665 ?
O5 Na2 O18 82.0(6) 2_665 . ?
O5 Na2 O18 142.2(7) 2_665 2_665 ?
O5 Na2 O18 108.0(6) 3_565 . ?
O5 Na2 O18 108.0(6) . 2_665 ?
O5 Na2 O18 142.2(7) . . ?
O5 Na2 O18 108.0(6) 2_665 3_565 ?
O10 Na2 P4 82.2(4) . 3_565 ?
O10 Na2 P4 25.9(4) 2_665 2_665 ?
O10 Na2 P4 25.9(4) 3_565 3_565 ?
O10 Na2 P4 82.2(4) 2_665 . ?
O10 Na2 P4 123.0(5) . 2_665 ?
O10 Na2 P4 25.9(4) . . ?
O10 Na2 P4 123.0(5) 2_665 3_565 ?
O10 Na2 P4 123.0(5) 3_565 . ?
O10 Na2 P4 82.2(4) 3_565 2_665 ?
O10 Na2 O10 106.5(5) 3_565 2_665 ?
O10 Na2 O10 106.5(5) . 2_665 ?
O10 Na2 O10 106.5(5) . 3_565 ?
O10 Na2 O18 81.5(5) . 2_665 ?
O10 Na2 O18 106.5(5) 3_565 2_665 ?
O10 Na2 O18 81.5(5) 2_665 3_565 ?
O10 Na2 O18 141.9(6) 3_565 3_565 ?
O10 Na2 O18 106.5(5) . 3_565 ?
O10 Na2 O18 141.9(5) . . ?
O10 Na2 O18 141.9(5) 2_665 2_665 ?
O10 Na2 O18 106.5(5) 2_665 . ?
O10 Na2 O18 81.5(5) 3_565 . ?
O18 Na2 P4 94.7(3) 2_665 3_565 ?
O18 Na2 P4 95.3(3) . 3_565 ?
O18 Na2 P4 151.3(5) . . ?
O18 Na2 P4 151.3(5) 3_565 3_565 ?
O18 Na2 P4 95.3(3) 3_565 2_665 ?
O18 Na2 P4 95.3(3) 2_665 . ?
O18 Na2 P4 151.3(5) 2_665 2_665 ?
O18 Na2 P4 94.7(3) . 2_665 ?
O18 Na2 P4 94.7(3) 3_565 . ?
O18 Na2 O18 60.8(5) 2_665 3_565 ?
O18 Na2 O18 60.8(5) . 2_665 ?
O18 Na2 O18 60.8(5) . 3_565 ?
O1 W2 Na1 120.2(4) . . ?
O1 W2 Na2 92.7(3) . . ?
O2 W2 O1 129.5(6) . . ?
O2 W2 Na1 109.0(6) . . ?
O2 W2 Na2 82.9(5) . . ?
O18 W2 O1 89.1(7) 3_565 . ?
O18 W2 O2 115.6(8) 3_565 . ?
O18 W2 O19 136.1(9) 3_565 14_456 ?
O18 W2 Na1 74.7(7) 3_565 . ?
O18 W2 Na2 40.2(6) 3_565 . ?
O19 W2 O1 84.0(5) 14_456 . ?
O19 W2 O2 101.7(7) 14_456 . ?
O19 W2 Na1 71.8(6) 14_456 . ?
O19 W2 Na2 175.3(6) 14_456 . ?
Na1 W2 Na2 107.2(3) . . ?
V2 O21 P4 144(4) . . ?
V1 O20 Na1 95.1(13) . . ?
P1 O20 V1 138(2) . . ?
P1 O20 Na1 119.2(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT241_2_sq                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O15 Check 
RESPONSE: The alert is generated because of absorption effects from the 
 vanadium atoms surrounding. ISOR, DELU and SIMU were used to 
 constrain the O atom, but it is not success.
;
_vrf_PLAT342_2_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02992 Ang.  
RESPONSE: Low bond precision is due to presence of  disordered  phenyl groups.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2401867'
loop_
_audit_author_name
_audit_author_address
'shuangxue wu'
;Northeast Normal University
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2024-12-18 downloaded from the CCDC.
;
_audit_creation_date             2024-11-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C143.046 H119.205 Mo5.96 Na7.947 O108.278 P23.841 V17.881'
_chemical_formula_sum            
'C143.05 H119.20 Mo5.96 Na7.95 O108.28 P23.84 V17.88'
_chemical_formula_weight         5974.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
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                   20.8705(5)
_cell_length_b                   20.8705(5)
_cell_length_c                   53.328(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20116.5(14)
_cell_formula_units_Z            3.02
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.374
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8910
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            21350
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        50.441
_diffrn_reflns_theta_max         50.441
_diffrn_reflns_theta_min         5.915
_diffrn_ambient_temperature      293.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3877
_reflns_number_total             4684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     1728
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1576P)²+444.4158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C14-C13 \\sim C26-C13 \\sim C14-C15 \\sim C26-C28 \\sim C15-C16 \\sim C28-C16
\\sim C17-C16 \\sim C27-C16
 \\sim C25-C27 \\sim C17-C18 \\sim C25-C13 \\sim C18-C13
 with sigma of 0.02
 P2-O6 \\sim P2-O8 \\sim P2-O18 \\sim P1-O5 \\sim P1-O13 \\sim P1-O19 \\sim
P4-O11 \\sim P4-O9 \\sim P4-O17 ~
 P3-O15 \\sim P3-O16 \\sim P3-O7
 with sigma of 0.001
 C22-C2 \\sim C6-C1 \\sim C10-C1 \\sim C14-C13 \\sim C18-C13 \\sim C25-C13
\\sim C26-C13 \\sim C6-C4 \\sim C12-
 C10 \\sim C15-C14 \\sim C18-C17 \\sim C27-C25 \\sim C28-C26 \\sim C5-C4 \\sim
C5-C12 \\sim C16-C15 \\sim C17-
 C16 \\sim C27-C16 \\sim C28-C16 \\sim C7-C3 \\sim C9-C3 \\sim C8-C2 \\sim
C7-C11 \\sim C9-C23 \\sim C8-C19 ~
 C24-C22 \\sim C21-C11 \\sim C23-C21 \\sim C20-C19 \\sim C24-C20
 with sigma of 0.001
3. Restrained planarity
 C25, C27, C16, C28, C26, C13
 with sigma of 0.1
4. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C1, C2, C3, C4, C5, C6,
 C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22,
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P3, O15, O16, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5
\\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13
\\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19: within 3.8A with
sigma of 0.02 and sigma for terminal atoms of 0.03 within 3.8A
Uanis(O15) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
6. Others
 Fixed Sof: C14(0.5) H14(0.5) C15(0.5) H15(0.5) H16(0.5) H16A(0.5) C17(0.5)
 H17(0.5) C18(0.5) H18(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5) C28(0.5) H28(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C16(H16A), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28)
7.b Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.26173(4) 0.56364(4) 0.64137(2) 0.0410(4) Uani 1 1 d . . . . .
V1 V 0.01343(13) 0.41873(13) 0.66637(5) 0.0741(7) Uani 1 1 d . . . . .
V2 V 0.39070(14) 0.53358(14) 0.57273(5) 0.0783(8) Uani 1 1 d . . . . .
V3 V 0.12132(17) 0.36215(18) 0.59229(6) 0.1023(10) Uani 1 1 d . . . . .
P1 P 0.09216(19) 0.31908(19) 0.65135(7) 0.0716(10) Uani 1 1 d D . . . .
P2 P 0.54677(19) 0.58377(19) 0.60523(7) 0.0745(10) Uani 1 1 d D . . . .
P3 P 0.28161(19) 0.37725(19) 0.60471(7) 0.0774(10) Uani 1 1 d D U . . .
P4 P 0.22341(19) 0.50867(19) 0.55850(7) 0.0767(10) Uani 1 1 d D . . . .
O1 O 0.333333 0.666667 0.666667 0.070(5) Uani 1 6 d S TU P . .
O2 O 0.2126(5) 0.4920(6) 0.62396(19) 0.090(2) Uani 1 1 d . U . . .
O3 O 0.3011(5) 0.5255(5) 0.66669(16) 0.075(2) Uani 1 1 d . U . . .
O4 O 0.3587(5) 0.6093(5) 0.62563(18) 0.080(2) Uani 1 1 d . U . . .
O5 O 0.0756(5) 0.3748(4) 0.6618(2) 0.102(3) Uani 1 1 d D U . . .
O6 O 0.4712(3) 0.5564(6) 0.5955(2) 0.107(3) Uani 1 1 d D U . . .
O7 O 0.2858(6) 0.3810(6) 0.63236(9) 0.101(2) Uani 1 1 d D U . . .
O8 O 0.5413(7) 0.5834(7) 0.63284(9) 0.113(3) Uani 1 1 d D U . . .
O9 O 0.2041(6) 0.5648(5) 0.5663(2) 0.113(3) Uani 1 1 d D U . . .
O10 O -0.0685(5) 0.3529(5) 0.6652(2) 0.098(3) Uani 1 1 d . U . . .
O11 O 0.2989(4) 0.5353(7) 0.5681(2) 0.118(3) Uani 1 1 d D U . . .
O12 O 0.4052(7) 0.5001(7) 0.5480(2) 0.113(3) Uani 1 1 d . U . . .
O13 O 0.1652(4) 0.3368(6) 0.6614(2) 0.117(3) Uani 1 1 d D U . . .
O14 O 0.0673(7) 0.2858(6) 0.5742(2) 0.118(4) Uani 1 1 d . U . . .
O15 O 0.3374(5) 0.4512(4) 0.5955(2) 0.115(3) Uani 1 1 d D U . . .
O16 O 0.2069(4) 0.3518(6) 0.5945(2) 0.114(3) Uani 1 1 d D U . . .
O17 O 0.1702(7) 0.4324(4) 0.5665(2) 0.136(3) Uani 1 1 d D U . . .
C1 C 0.0255(6) 0.2297(6) 0.6615(3) 0.093(3) Uani 1 1 d D U . . .
C2 C 0.3062(8) 0.3117(8) 0.5948(2) 0.103(3) Uani 1 1 d D U . . .
O18 O 0.6047(6) 0.6559(4) 0.5955(3) 0.133(3) Uani 1 1 d D U . . .
C3 C 0.5748(5) 0.5203(6) 0.5966(3) 0.099(3) Uani 1 1 d D U . . .
O19 O 0.0880(7) 0.3145(7) 0.62372(9) 0.129(3) Uani 1 1 d D U . . .
C4 C -0.1019(7) 0.1293(6) 0.6618(3) 0.113(4) Uani 1 1 d D U . . .
H4 H -0.150673 0.110104 0.656588 0.135 Uiso 1 1 calc R U . . .
C5 C -0.0828(6) 0.0884(7) 0.6775(3) 0.111(4) Uani 1 1 d D U . . .
H5 H -0.118744 0.040987 0.682313 0.134 Uiso 1 1 calc R U . . .
C6 C -0.0477(5) 0.1991(6) 0.6539(3) 0.104(3) Uani 1 1 d D U . . .
H6 H -0.060687 0.226045 0.643265 0.125 Uiso 1 1 calc R U . . .
C7 C 0.6475(5) 0.5355(7) 0.5984(3) 0.107(3) Uani 1 1 d D U . . .
H7 H 0.682905 0.581501 0.604519 0.128 Uiso 1 1 calc R U . . .
C8 C 0.3394(7) 0.2835(6) 0.6105(3) 0.108(3) Uani 1 1 d D U . . .
H8 H 0.350279 0.301188 0.626806 0.130 Uiso 1 1 calc R U . . .
C9 C 0.5244(7) 0.4496(5) 0.5882(3) 0.113(3) Uani 1 1 d D U . . .
H9 H 0.475015 0.436946 0.586758 0.136 Uiso 1 1 calc R U . . .
C10 C 0.0413(7) 0.1877(6) 0.6779(3) 0.108(3) Uani 1 1 d D U . . .
H10 H 0.089568 0.207816 0.683776 0.129 Uiso 1 1 calc R U . . .
C11 C 0.6703(7) 0.4858(6) 0.5914(3) 0.111(3) Uani 1 1 d D U . . .
H11 H 0.719992 0.499221 0.592276 0.133 Uiso 1 1 calc R U . . .
C12 C -0.0108(6) 0.1174(7) 0.6862(3) 0.117(4) Uani 1 1 d D U . . .
H12 H 0.002116 0.090800 0.697063 0.141 Uiso 1 1 calc R U . . .
C13 C 0.2253(8) 0.5055(5) 0.5255(2) 0.126(3) Uani 1 1 d DG U . . .
C14 C 0.1625(7) 0.4572(10) 0.5120(3) 0.143(5) Uani 0.5 1 d DG U P A 1
H14 H 0.118567 0.426171 0.520356 0.171 Uiso 0.5 1 calc R U P A 1
C15 C 0.1653(8) 0.4553(10) 0.4860(3) 0.147(6) Uani 0.5 1 d DG U P A 1
H15 H 0.123322 0.423016 0.476936 0.176 Uiso 0.5 1 calc R U P A 1
C16 C 0.2310(10) 0.5017(8) 0.4735(2) 0.147(4) Uani 1 1 d DG U . A .
H16 H 0.232896 0.500425 0.456079 0.177 Uiso 0.5 1 calc R U P B 1
H16A H 0.234267 0.499878 0.456133 0.177 Uiso 0.5 1 calc R U P C 2
C17 C 0.2938(8) 0.5500(11) 0.4870(3) 0.146(6) Uani 0.5 1 d DG U P A 1
H17 H 0.337715 0.580989 0.478642 0.175 Uiso 0.5 1 calc R U P A 1
C18 C 0.2909(7) 0.5518(10) 0.5130(3) 0.141(5) Uani 0.5 1 d DG U P A 1
H18 H 0.332961 0.584145 0.522062 0.169 Uiso 0.5 1 calc R U P A 1
C19 C 0.3574(8) 0.2305(7) 0.6032(2) 0.117(3) Uani 1 1 d D U . . .
H19 H 0.377571 0.211611 0.614527 0.141 Uiso 1 1 calc R U . . .
C20 C 0.3444(9) 0.2064(9) 0.5784(2) 0.126(3) Uani 1 1 d D U . . .
H20 H 0.355157 0.170544 0.572940 0.151 Uiso 1 1 calc R U . . .
C21 C 0.6176(5) 0.4158(7) 0.5832(4) 0.117(3) Uani 1 1 d D U . . .
H21 H 0.631726 0.381746 0.578549 0.140 Uiso 1 1 calc R U . . .
C22 C 0.2971(9) 0.2892(7) 0.5699(2) 0.118(3) Uani 1 1 d D U . . .
H22 H 0.278710 0.309502 0.558394 0.141 Uiso 1 1 calc R U . . .
C23 C 0.5436(6) 0.3968(7) 0.5820(4) 0.119(4) Uani 1 1 d D U . . .
H23 H 0.507620 0.349497 0.577072 0.142 Uiso 1 1 calc R U . . .
C24 C 0.3151(8) 0.2367(7) 0.5619(3) 0.126(3) Uani 1 1 d D U . . .
H24 H 0.307401 0.221586 0.545269 0.151 Uiso 1 1 calc R U . . .
Na1 Na 0.1793(3) 0.4461(3) 0.69381(10) 0.0860(16) Uani 1 1 d . . . . .
Na2 Na 0.333333 0.666667 0.58520(19) 0.089(3) Uani 1 3 d S T P . .
C25 C 0.2242(13) 0.5596(9) 0.5106(3) 0.132(4) Uani 0.5 1 d D U P A 2
H25 H 0.220953 0.597568 0.518547 0.159 Uiso 0.5 1 calc R U P A 2
C26 C 0.2264(15) 0.4461(9) 0.5142(3) 0.132(4) Uani 0.5 1 d D U P A 2
H26 H 0.225180 0.408011 0.523630 0.158 Uiso 0.5 1 calc R U P A 2
C27 C 0.2276(11) 0.5602(9) 0.4846(3) 0.141(4) Uani 0.5 1 d D U P A 2
H27 H 0.227637 0.597615 0.475139 0.169 Uiso 0.5 1 calc R U P A 2
C28 C 0.2295(16) 0.4459(10) 0.4881(3) 0.140(4) Uani 0.5 1 d D U P A 2
H28 H 0.230616 0.406806 0.480203 0.169 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.3374(8) . ?
Mo1 O2 1.617(11) . ?
Mo1 O3 1.940(9) 14_456 ?
Mo1 O3 1.946(8) . ?
Mo1 O4 1.944(9) . ?
Mo1 O4 1.939(9) 3_565 ?
Mo1 Na1 3.553(6) 14_456 ?
Mo1 Na1 3.546(6) . ?
Mo1 Na1 3.538(6) 15_556 ?
Mo1 Na2 3.552(9) . ?
V1 O5 1.943(7) . ?
V1 O7 1.953(7) 14_456 ?
V1 O8 1.937(7) 3_565 ?
V1 O10 1.570(10) . ?
V1 O13 1.936(6) 14_456 ?
V1 Na1 3.582(6) 14_456 ?
V1 Na1 3.532(6) . ?
V2 O6 1.930(6) . ?
V2 O9 1.950(7) 2_665 ?
V2 O11 1.949(7) . ?
V2 O12 1.591(11) . ?
V2 O15 1.939(7) . ?
V2 Na1 3.606(6) 15_556 ?
V2 Na2 3.594(3) . ?
V3 O14 1.715(11) . ?
V3 O16 1.908(7) . ?
V3 O17 1.895(8) . ?
V3 O18 1.913(8) 3_565 ?
V3 O19 1.895(8) . ?
P1 O5 1.476(3) . ?
P1 O13 1.477(3) . ?
P1 C1 1.765(12) . ?
P1 O19 1.477(3) . ?
P1 Na1 3.262(7) . ?
P2 O6 1.477(3) . ?
P2 O8 1.477(3) . ?
P2 O18 1.476(3) . ?
P2 C3 1.756(12) . ?
P2 Na1 3.225(6) 15_556 ?
P3 O7 1.477(3) . ?
P3 O15 1.477(3) . ?
P3 O16 1.477(3) . ?
P3 C2 1.766(13) . ?
P3 Na1 3.248(7) 15_556 ?
P4 O9 1.477(3) . ?
P4 O11 1.477(3) . ?
P4 O17 1.476(3) . ?
P4 C13 1.761(12) . ?
P4 Na2 3.256(6) . ?
O3 Na1 2.661(10) . ?
O3 Na1 2.640(10) 15_556 ?
O4 Na1 2.662(11) 15_556 ?
O4 Na2 2.645(13) . ?
O5 Na1 2.570(12) . ?
O6 Na1 2.685(13) 15_556 ?
O7 Na1 2.612(12) 15_556 ?
O8 Na1 2.581(13) 15_556 ?
O9 Na2 2.659(12) . ?
O11 Na2 2.625(12) . ?
O13 Na1 2.759(14) . ?
O15 Na1 2.679(13) 15_556 ?
C1 C6 1.3899(8) . ?
C1 C10 1.3899(8) . ?
C2 C8 1.3899(8) . ?
C2 C22 1.3899(8) . ?
C3 C7 1.3899(8) . ?
C3 C9 1.3899(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.3899(8) . ?
C4 C6 1.3899(8) . ?
C5 H5 0.9300 . ?
C5 C12 1.3898(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C11 1.3899(8) . ?
C8 H8 0.9300 . ?
C8 C19 1.3898(8) . ?
C9 H9 0.9300 . ?
C9 C23 1.3898(8) . ?
C10 H10 0.9300 . ?
C10 C12 1.3899(8) . ?
C11 H11 0.9300 . ?
C11 C21 1.3898(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 C25 1.3899 . ?
C13 C26 1.3899 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 H16A 0.9300 . ?
C16 C17 1.3900 . ?
C16 C27 1.3899 . ?
C16 C28 1.3899 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.3898(8) . ?
C20 H20 0.9300 . ?
C20 C24 1.3898(8) . ?
C21 H21 0.9300 . ?
C21 C23 1.3898(8) . ?
C22 H22 0.9300 . ?
C22 C24 1.3899(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C27 1.3899(8) . ?
C26 H26 0.9300 . ?
C26 C28 1.3899(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 Na1 92.53(9) . 14_456 ?
O1 Mo1 Na1 92.89(9) . 15_556 ?
O1 Mo1 Na1 92.69(10) . . ?
O1 Mo1 Na2 92.74(9) . . ?
O2 Mo1 O1 179.5(4) . . ?
O2 Mo1 O3 103.4(4) . 14_456 ?
O2 Mo1 O3 102.9(4) . . ?
O2 Mo1 O4 103.8(4) . 3_565 ?
O2 Mo1 O4 103.2(4) . . ?
O2 Mo1 Na1 87.1(3) . . ?
O2 Mo1 Na1 87.9(3) . 14_456 ?
O2 Mo1 Na1 86.7(3) . 15_556 ?
O2 Mo1 Na2 87.5(3) . . ?
O3 Mo1 O1 76.7(3) . . ?
O3 Mo1 O1 76.8(3) 14_456 . ?
O3 Mo1 O3 87.00(11) 14_456 . ?
O3 Mo1 O4 153.4(4) 14_456 . ?
O3 Mo1 Na1 134.2(3) 14_456 15_556 ?
O3 Mo1 Na1 134.5(3) . 14_456 ?
O3 Mo1 Na1 47.6(3) 14_456 14_456 ?
O3 Mo1 Na1 47.3(3) . 15_556 ?
O3 Mo1 Na1 47.1(3) 14_456 . ?
O3 Mo1 Na1 47.7(3) . . ?
O3 Mo1 Na2 134.4(3) 14_456 . ?
O3 Mo1 Na2 134.2(3) . . ?
O4 Mo1 O1 76.6(3) . . ?
O4 Mo1 O1 76.7(3) 3_565 . ?
O4 Mo1 O3 153.4(4) 3_565 . ?
O4 Mo1 O3 87.2(4) . . ?
O4 Mo1 O3 87.4(4) 3_565 14_456 ?
O4 Mo1 O4 86.2(5) 3_565 . ?
O4 Mo1 Na1 134.9(3) . . ?
O4 Mo1 Na1 133.7(3) . 14_456 ?
O4 Mo1 Na1 134.4(3) 3_565 . ?
O4 Mo1 Na1 48.0(3) . 15_556 ?
O4 Mo1 Na1 47.6(3) 3_565 14_456 ?
O4 Mo1 Na1 134.1(3) 3_565 15_556 ?
O4 Mo1 Na2 47.1(3) . . ?
O4 Mo1 Na2 47.1(3) 3_565 . ?
Na1 Mo1 Na1 90.01(9) 15_556 . ?
Na1 Mo1 Na1 89.79(9) . 14_456 ?
Na1 Mo1 Na1 174.58(13) 15_556 14_456 ?
Na1 Mo1 Na2 174.56(13) . . ?
Na1 Mo1 Na2 89.95(9) 15_556 . ?
Na2 Mo1 Na1 89.73(9) . 14_456 ?
O5 V1 O7 82.7(5) . 14_456 ?
O5 V1 Na1 45.3(3) . . ?
O5 V1 Na1 106.2(3) . 14_456 ?
O7 V1 Na1 106.2(3) 14_456 14_456 ?
O7 V1 Na1 46.7(3) 14_456 . ?
O8 V1 O5 87.2(5) 3_565 . ?
O8 V1 O7 144.0(5) 3_565 14_456 ?
O8 V1 Na1 44.4(3) 3_565 14_456 ?
O8 V1 Na1 104.2(3) 3_565 . ?
O10 V1 O5 105.9(5) . . ?
O10 V1 O7 108.2(5) . 14_456 ?
O10 V1 O8 107.8(5) . 3_565 ?
O10 V1 O13 104.1(5) . 14_456 ?
O10 V1 Na1 135.2(4) . 14_456 ?
O10 V1 Na1 135.2(4) . . ?
O13 V1 O5 150.0(5) 14_456 . ?
O13 V1 O7 87.7(5) 14_456 14_456 ?
O13 V1 O8 84.0(5) 14_456 3_565 ?
O13 V1 Na1 49.7(4) 14_456 14_456 ?
O13 V1 Na1 109.7(4) 14_456 . ?
Na1 V1 Na1 89.54(19) . 14_456 ?
O6 V2 O9 88.1(5) . 2_665 ?
O6 V2 O11 144.8(5) . . ?
O6 V2 O15 82.4(5) . . ?
O6 V2 Na1 46.9(3) . 15_556 ?
O6 V2 Na2 106.2(3) . . ?
O9 V2 O11 82.7(5) 2_665 . ?
O9 V2 Na1 106.6(4) 2_665 15_556 ?
O9 V2 Na2 46.5(3) 2_665 . ?
O11 V2 Na1 103.8(4) . 15_556 ?
O11 V2 Na2 45.5(3) . . ?
O12 V2 O6 107.3(5) . . ?
O12 V2 O9 105.4(6) . 2_665 ?
O12 V2 O11 107.9(6) . . ?
O12 V2 O15 106.4(6) . . ?
O12 V2 Na1 137.2(5) . 15_556 ?
O12 V2 Na2 134.6(5) . . ?
O15 V2 O9 148.3(5) . 2_665 ?
O15 V2 O11 87.8(5) . . ?
O15 V2 Na1 46.7(4) . 15_556 ?
O15 V2 Na2 107.7(4) . . ?
Na2 V2 Na1 88.23(19) . 15_556 ?
O14 V3 O16 98.4(5) . . ?
O14 V3 O17 99.2(6) . . ?
O14 V3 O18 96.9(5) . 3_565 ?
O14 V3 O19 96.4(6) . . ?
O16 V3 O18 164.7(5) . 3_565 ?
O17 V3 O16 87.7(6) . . ?
O17 V3 O18 89.9(7) . 3_565 ?
O19 V3 O16 90.2(6) . . ?
O19 V3 O17 164.4(5) . . ?
O19 V3 O18 88.0(7) . 3_565 ?
O5 P1 O13 106.6(7) . . ?
O5 P1 C1 110.2(7) . . ?
O5 P1 Na1 49.8(4) . . ?
O13 P1 C1 108.8(6) . . ?
O13 P1 Na1 57.2(5) . . ?
C1 P1 Na1 118.1(5) . . ?
O19 P1 O5 113.4(8) . . ?
O19 P1 O13 113.4(8) . . ?
O19 P1 C1 104.4(7) . . ?
O19 P1 Na1 137.4(5) . . ?
O6 P2 C3 108.1(6) . . ?
O6 P2 Na1 55.7(5) . 15_556 ?
O8 P2 O6 106.5(7) . . ?
O8 P2 O18 112.2(8) . . ?
O8 P2 C3 108.2(7) . . ?
O8 P2 Na1 51.6(5) . 15_556 ?
O18 P2 O6 116.2(8) . . ?
O18 P2 C3 105.3(7) . . ?
O18 P2 Na1 140.8(5) . 15_556 ?
C3 P2 Na1 113.6(5) . 15_556 ?
O7 P3 C2 107.9(6) . . ?
O7 P3 Na1 52.0(5) . 15_556 ?
O15 P3 O7 106.3(7) . . ?
O15 P3 O16 113.1(7) . . ?
O15 P3 C2 109.2(7) . . ?
O15 P3 Na1 54.6(5) . 15_556 ?
O16 P3 O7 114.3(7) . . ?
O16 P3 C2 105.9(7) . . ?
O16 P3 Na1 136.9(5) . 15_556 ?
C2 P3 Na1 117.2(5) . 15_556 ?
O9 P4 O11 105.4(7) . . ?
O9 P4 O17 114.7(8) . . ?
O9 P4 C13 109.5(7) . . ?
O9 P4 Na2 53.6(5) . . ?
O11 P4 C13 108.8(7) . . ?
O11 P4 Na2 52.2(5) . . ?
O17 P4 O11 113.1(8) . . ?
O17 P4 C13 105.4(6) . . ?
O17 P4 Na2 137.3(5) . . ?
C13 P4 Na2 117.2(4) . . ?
Mo1 O1 Mo1 180.0 14_456 2_665 ?
Mo1 O1 Mo1 89.98(3) 15_556 . ?
Mo1 O1 Mo1 89.98(3) 15_556 2_665 ?
Mo1 O1 Mo1 89.98(3) 3_565 14_456 ?
Mo1 O1 Mo1 90.02(3) 14_456 13_566 ?
Mo1 O1 Mo1 89.98(3) 3_565 13_566 ?
Mo1 O1 Mo1 180.00(3) 3_565 15_556 ?
Mo1 O1 Mo1 90.02(3) 3_565 2_665 ?
Mo1 O1 Mo1 90.02(3) 14_456 15_556 ?
Mo1 O1 Mo1 89.98(3) 13_566 2_665 ?
Mo1 O1 Mo1 90.02(3) 13_566 15_556 ?
Mo1 O1 Mo1 90.02(3) . 2_665 ?
Mo1 O1 Mo1 90.02(3) 3_565 . ?
Mo1 O1 Mo1 89.98(3) 14_456 . ?
Mo1 O1 Mo1 180.00(4) 13_566 . ?
Mo1 O3 Mo1 116.5(5) 15_556 . ?
Mo1 O3 Na1 99.9(4) 15_556 . ?
Mo1 O3 Na1 99.5(3) . . ?
Mo1 O3 Na1 99.9(4) . 15_556 ?
Mo1 O3 Na1 100.3(4) 15_556 15_556 ?
Na1 O3 Na1 141.8(4) 15_556 . ?
Mo1 O4 Mo1 116.7(5) 2_665 . ?
Mo1 O4 Na1 99.9(4) 2_665 15_556 ?
Mo1 O4 Na1 99.2(4) . 15_556 ?
Mo1 O4 Na2 100.4(4) 2_665 . ?
Mo1 O4 Na2 100.3(4) . . ?
Na2 O4 Na1 141.6(4) . 15_556 ?
V1 O5 Na1 102.1(3) . . ?
P1 O5 V1 153.4(7) . . ?
P1 O5 Na1 104.2(5) . . ?
V2 O6 Na1 101.5(4) . 15_556 ?
P2 O6 V2 161.1(8) . . ?
P2 O6 Na1 97.3(5) . 15_556 ?
V1 O7 Na1 100.4(3) 15_556 15_556 ?
P3 O7 V1 157.9(7) . 15_556 ?
P3 O7 Na1 101.6(5) . 15_556 ?
V1 O8 Na1 104.0(4) 2_665 15_556 ?
P2 O8 V1 153.2(8) . 2_665 ?
P2 O8 Na1 101.8(6) . 15_556 ?
V2 O9 Na2 101.4(3) 3_565 . ?
P4 O9 V2 158.6(8) . 3_565 ?
P4 O9 Na2 99.9(5) . . ?
V2 O11 Na2 102.6(3) . . ?
P4 O11 V2 155.5(8) . . ?
P4 O11 Na2 101.4(6) . . ?
V1 O13 Na1 97.9(4) 15_556 . ?
P1 O13 V1 165.4(9) . 15_556 ?
P1 O13 Na1 96.0(6) . . ?
V2 O15 Na1 101.5(4) . 15_556 ?
P3 O15 V2 159.6(8) . . ?
P3 O15 Na1 98.7(5) . 15_556 ?
P3 O16 V3 149.5(8) . . ?
P4 O17 V3 150.1(8) . . ?
C6 C1 P1 120.0(8) . . ?
C10 C1 P1 123.4(8) . . ?
C10 C1 C6 116.6(12) . . ?
C8 C2 P3 123.2(9) . . ?
C22 C2 P3 120.3(9) . . ?
C22 C2 C8 116.4(13) . . ?
P2 O18 V3 146.1(8) . 2_665 ?
C7 C3 P2 123.2(8) . . ?
C9 C3 P2 121.6(8) . . ?
C9 C3 C7 115.1(12) . . ?
P1 O19 V3 148.7(8) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C6 119.5(13) . . ?
C6 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C12 120.9(13) . . ?
C12 C5 H5 119.5 . . ?
C1 C6 C4 121.7(12) . . ?
C1 C6 H6 119.2 . . ?
C4 C6 H6 119.2 . . ?
C3 C7 H7 118.2 . . ?
C11 C7 C3 123.6(12) . . ?
C11 C7 H7 118.2 . . ?
C2 C8 H8 118.0 . . ?
C19 C8 C2 124.0(14) . . ?
C19 C8 H8 118.0 . . ?
C3 C9 H9 118.2 . . ?
C23 C9 C3 123.6(13) . . ?
C23 C9 H9 118.2 . . ?
C1 C10 H10 118.0 . . ?
C1 C10 C12 124.0(13) . . ?
C12 C10 H10 118.0 . . ?
C7 C11 H11 120.6 . . ?
C21 C11 C7 118.8(13) . . ?
C21 C11 H11 120.6 . . ?
C5 C12 H12 121.4 . . ?
C10 C12 C5 117.3(13) . . ?
C10 C12 H12 121.4 . . ?
C14 C13 P4 121.0(7) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 P4 119.0(7) . . ?
C25 C13 P4 122.0(10) . . ?
C25 C13 C26 119.4(14) . . ?
C26 C13 P4 118.6(9) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C27 C16 H16A 119.8 . . ?
C27 C16 C28 120.4(14) . . ?
C28 C16 H16A 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C8 C19 H19 120.9 . . ?
C20 C19 C8 118.1(14) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C24 119.2(15) . . ?
C24 C20 H20 120.4 . . ?
C11 C21 H21 120.1 . . ?
C23 C21 C11 119.9(13) . . ?
C23 C21 H21 120.1 . . ?
C2 C22 H22 119.6 . . ?
C2 C22 C24 120.8(14) . . ?
C24 C22 H22 119.6 . . ?
C9 C23 H23 120.6 . . ?
C21 C23 C9 118.8(13) . . ?
C21 C23 H23 120.6 . . ?
C20 C24 C22 121.3(15) . . ?
C20 C24 H24 119.4 . . ?
C22 C24 H24 119.4 . . ?
P2 Na1 P1 101.62(18) 14_456 . ?
P2 Na1 P3 102.14(18) 14_456 14_456 ?
P3 Na1 P1 101.90(18) 14_456 . ?
O3 Na1 P1 96.1(3) 14_456 . ?
O3 Na1 P1 95.7(3) . . ?
O3 Na1 P2 151.1(3) 14_456 14_456 ?
O3 Na1 P2 94.8(2) . 14_456 ?
O3 Na1 P3 96.3(3) 14_456 14_456 ?
O3 Na1 P3 152.5(3) . 14_456 ?
O3 Na1 O3 60.6(3) 14_456 . ?
O3 Na1 O4 60.8(3) 14_456 14_456 ?
O3 Na1 O4 60.5(3) . 14_456 ?
O3 Na1 O6 106.7(3) . 14_456 ?
O3 Na1 O6 140.7(4) 14_456 14_456 ?
O3 Na1 O13 81.2(3) . . ?
O3 Na1 O13 107.9(3) 14_456 . ?
O3 Na1 O15 141.5(4) . 14_456 ?
O3 Na1 O15 108.1(4) 14_456 14_456 ?
O4 Na1 P1 152.2(3) 14_456 . ?
O4 Na1 P2 94.9(3) 14_456 14_456 ?
O4 Na1 P3 96.2(3) 14_456 14_456 ?
O4 Na1 O6 80.4(3) 14_456 14_456 ?
O4 Na1 O13 141.1(4) 14_456 . ?
O4 Na1 O15 81.6(4) 14_456 14_456 ?
O5 Na1 P1 26.03(12) . . ?
O5 Na1 P2 123.6(3) . 14_456 ?
O5 Na1 P3 83.2(2) . 14_456 ?
O5 Na1 O3 80.3(3) . 14_456 ?
O5 Na1 O3 105.4(4) . . ?
O5 Na1 O4 140.8(4) . 14_456 ?
O5 Na1 O6 137.4(4) . 14_456 ?
O5 Na1 O7 59.6(3) . 14_456 ?
O5 Na1 O8 108.5(3) . 14_456 ?
O5 Na1 O13 52.6(2) . . ?
O5 Na1 O15 108.6(3) . 14_456 ?
O6 Na1 P1 123.0(3) 14_456 . ?
O6 Na1 P2 27.02(10) 14_456 14_456 ?
O6 Na1 P3 81.2(2) 14_456 14_456 ?
O6 Na1 O13 106.2(3) 14_456 . ?
O7 Na1 P1 82.4(2) 14_456 . ?
O7 Na1 P2 123.9(3) 14_456 14_456 ?
O7 Na1 P3 26.44(11) 14_456 14_456 ?
O7 Na1 O3 80.8(3) 14_456 14_456 ?
O7 Na1 O3 141.0(4) 14_456 . ?
O7 Na1 O4 106.6(4) 14_456 14_456 ?
O7 Na1 O6 106.8(3) 14_456 14_456 ?
O7 Na1 O13 107.8(3) 14_456 . ?
O7 Na1 O15 53.0(2) 14_456 14_456 ?
O8 Na1 P1 83.0(3) 14_456 . ?
O8 Na1 P2 26.64(11) 14_456 14_456 ?
O8 Na1 P3 125.0(3) 14_456 14_456 ?
O8 Na1 O3 77.9(3) 14_456 . ?
O8 Na1 O3 138.2(4) 14_456 14_456 ?
O8 Na1 O4 103.8(4) 14_456 14_456 ?
O8 Na1 O6 53.4(2) 14_456 14_456 ?
O8 Na1 O7 139.6(4) 14_456 14_456 ?
O8 Na1 O13 58.0(3) 14_456 . ?
O8 Na1 O15 107.3(3) 14_456 14_456 ?
O13 Na1 P1 26.75(10) . . ?
O13 Na1 P2 80.5(2) . 14_456 ?
O13 Na1 P3 122.7(3) . 14_456 ?
O15 Na1 P1 122.7(3) 14_456 . ?
O15 Na1 P2 81.2(2) 14_456 14_456 ?
O15 Na1 P3 26.70(10) 14_456 14_456 ?
O15 Na1 O6 56.7(3) 14_456 14_456 ?
O15 Na1 O13 134.6(4) 14_456 . ?
P4 Na2 P4 102.3(2) 3_565 2_665 ?
P4 Na2 P4 102.3(2) 3_565 . ?
P4 Na2 P4 102.3(2) . 2_665 ?
O4 Na2 P4 95.4(2) 3_565 . ?
O4 Na2 P4 151.3(4) 3_565 2_665 ?
O4 Na2 P4 95.6(2) 3_565 3_565 ?
O4 Na2 P4 95.6(2) . . ?
O4 Na2 P4 95.4(2) . 2_665 ?
O4 Na2 P4 151.3(4) 2_665 . ?
O4 Na2 P4 95.6(2) 2_665 2_665 ?
O4 Na2 P4 95.5(2) 2_665 3_565 ?
O4 Na2 P4 151.3(4) . 3_565 ?
O4 Na2 O4 60.2(4) 3_565 2_665 ?
O4 Na2 O4 60.2(4) . 2_665 ?
O4 Na2 O4 60.2(4) 3_565 . ?
O4 Na2 O9 107.4(3) 3_565 3_565 ?
O4 Na2 O9 107.4(3) . . ?
O4 Na2 O9 141.0(4) 3_565 2_665 ?
O4 Na2 O9 141.0(4) . 3_565 ?
O4 Na2 O9 141.0(4) 2_665 . ?
O4 Na2 O9 81.3(3) 2_665 3_565 ?
O4 Na2 O9 81.3(3) . 2_665 ?
O4 Na2 O9 81.3(3) 3_565 . ?
O4 Na2 O9 107.4(3) 2_665 2_665 ?
O9 Na2 P4 81.5(2) 3_565 2_665 ?
O9 Na2 P4 123.2(4) 2_665 3_565 ?
O9 Na2 P4 26.54(10) . . ?
O9 Na2 P4 26.53(10) 2_665 2_665 ?
O9 Na2 P4 123.2(4) 3_565 . ?
O9 Na2 P4 26.54(10) 3_565 3_565 ?
O9 Na2 P4 81.5(2) 2_665 . ?
O9 Na2 P4 81.5(2) . 3_565 ?
O9 Na2 P4 123.2(4) . 2_665 ?
O9 Na2 O9 106.6(4) 3_565 2_665 ?
O9 Na2 O9 106.6(4) 3_565 . ?
O9 Na2 O9 106.6(4) . 2_665 ?
O11 Na2 P4 82.9(2) . 2_665 ?
O11 Na2 P4 82.9(2) 3_565 . ?
O11 Na2 P4 26.40(11) 2_665 2_665 ?
O11 Na2 P4 26.40(11) . . ?
O11 Na2 P4 124.4(4) 3_565 2_665 ?
O11 Na2 P4 26.40(11) 3_565 3_565 ?
O11 Na2 P4 82.9(2) 2_665 3_565 ?
O11 Na2 P4 124.4(4) . 3_565 ?
O11 Na2 P4 124.4(4) 2_665 . ?
O11 Na2 O4 105.3(4) . 3_565 ?
O11 Na2 O4 79.8(3) 3_565 3_565 ?
O11 Na2 O4 79.8(3) 2_665 2_665 ?
O11 Na2 O4 139.7(4) 3_565 . ?
O11 Na2 O4 105.3(4) 3_565 2_665 ?
O11 Na2 O4 105.3(4) 2_665 . ?
O11 Na2 O4 139.7(4) . 2_665 ?
O11 Na2 O4 79.8(3) . . ?
O11 Na2 O4 139.7(4) 2_665 3_565 ?
O11 Na2 O9 52.8(2) 3_565 3_565 ?
O11 Na2 O9 52.8(2) . . ?
O11 Na2 O9 137.4(6) 2_665 . ?
O11 Na2 O9 52.8(2) 2_665 2_665 ?
O11 Na2 O9 58.4(3) . 2_665 ?
O11 Na2 O9 58.4(3) 2_665 3_565 ?
O11 Na2 O9 58.4(3) 3_565 . ?
O11 Na2 O9 137.4(6) 3_565 2_665 ?
O11 Na2 O9 137.4(6) . 3_565 ?
O11 Na2 O11 108.6(4) 3_565 . ?
O11 Na2 O11 108.6(4) 2_665 . ?
O11 Na2 O11 108.6(4) 3_565 2_665 ?
C13 C25 H25 118.1 . . ?
C27 C25 C13 123.8(18) . . ?
C27 C25 H25 118.1 . . ?
C13 C26 H26 121.4 . . ?
C28 C26 C13 117.3(17) . . ?
C28 C26 H26 121.4 . . ?
C16 C27 H27 121.8 . . ?
C25 C27 C16 116.3(17) . . ?
C25 C27 H27 121.8 . . ?
C16 C28 H28 118.6 . . ?
C26 C28 C16 122.8(18) . . ?
C26 C28 H28 118.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.285 8.3 0.0 ?
2 -0.769 -0.918 0.500 2012.6 373.3 ?
3 0.000 0.000 0.715 8.3 0.0 ?
4 -0.345 -0.812 0.167 2012.6 373.3 ?
5 -0.424 -0.522 0.833 2012.6 373.3 ?
6 0.333 0.667 0.382 8.3 0.0 ?
7 0.333 0.667 0.951 8.3 0.0 ?
8 0.667 0.333 0.049 8.3 0.0 ?
9 0.667 0.333 0.618 8.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The noticeable diffraction intensity is observed only 
 to 40 deg. 2theta which is likely due to the presence of disordered 
 phenyl group.
;
# end Validation Reply Form
