# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1030525'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H56 Mo6 N10 Na O39.50 P2'
_chemical_formula_weight         1849.42

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'
Mo Mo -1.6832 0.6857 '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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.725(3)
_cell_length_b                   13.292(3)
_cell_length_c                   20.645(4)
_cell_angle_alpha                90.526(3)
_cell_angle_beta                 103.738(3)
_cell_angle_gamma                111.016(3)
_cell_volume                     3149.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6111
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1830
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15964
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10961
_reflns_number_gt                8603
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0958P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10961
_refine_ls_number_parameters     804
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.009
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.32157(4) 0.55141(4) 0.36448(2) 0.02747(14) Uani 1 1 d . . .
Mo2 Mo 0.32731(4) 0.43032(4) 0.22206(3) 0.02960(14) Uani 1 1 d . . .
Mo3 Mo 0.34462(5) 0.57150(4) 0.07405(3) 0.03263(15) Uani 1 1 d . . .
Mo4 Mo 0.32000(5) 0.81687(4) 0.07529(3) 0.03740(16) Uani 1 1 d . . .
Mo5 Mo 0.27382(5) 0.92572(4) 0.22313(3) 0.03228(15) Uani 1 1 d . . .
Mo6 Mo 0.30614(4) 0.81331(4) 0.36605(2) 0.02734(14) Uani 1 1 d . . .
P1 P 0.36364(12) 0.70419(12) 0.22668(7) 0.0248(3) Uani 1 1 d . . .
P2 P 0.56376(14) 0.78923(14) 0.16136(8) 0.0378(4) Uani 1 1 d . . .
O1 O 0.3464(4) 0.5143(4) 0.4427(2) 0.0461(11) Uani 1 1 d . . .
O2 O 0.3158(3) 0.4247(3) 0.31449(19) 0.0322(9) Uani 1 1 d . . .
O3 O 0.5097(3) 0.5916(3) 0.3720(2) 0.0339(9) Uani 1 1 d . . .
O4 O 0.3746(3) 0.7055(3) 0.38333(18) 0.0283(8) Uani 1 1 d . . .
O5 O 0.1752(3) 0.5233(3) 0.3423(2) 0.0391(10) Uani 1 1 d . . .
O6 O 0.3336(3) 0.5973(3) 0.25817(18) 0.0271(8) Uani 1 1 d . . .
O7 O 0.3500(4) 0.3124(4) 0.2150(2) 0.0463(11) Uani 1 1 d . . .
O8 O 0.5144(3) 0.5123(3) 0.2776(2) 0.0345(9) Uani 1 1 d . . .
O9 O 0.3838(3) 0.5027(3) 0.1531(2) 0.0345(9) Uani 1 1 d . . .
O10 O 0.1830(4) 0.3949(4) 0.1856(2) 0.0431(11) Uani 1 1 d . . .
O11 O 0.3880(4) 0.5133(4) 0.0180(2) 0.0480(12) Uani 1 1 d . . .
O12 O 0.3442(4) 0.6985(3) 0.0329(2) 0.0417(11) Uani 1 1 d . . .
O13 O 0.1969(4) 0.5014(4) 0.0557(2) 0.0432(11) Uani 1 1 d . . .
O14 O 0.3100(3) 0.6839(3) 0.15143(18) 0.0280(8) Uani 1 1 d . . .
O15 O 0.3548(5) 0.9093(4) 0.0201(2) 0.0615(15) Uani 1 1 d . . .
O16 O 0.1719(5) 0.7609(4) 0.0526(2) 0.0560(13) Uani 1 1 d . . .
O17 O 0.3346(4) 0.9062(3) 0.1515(2) 0.0384(10) Uani 1 1 d . . .
O18 O 0.5044(4) 0.8591(3) 0.1237(2) 0.0426(11) Uani 1 1 d . . .
O19 O 0.1339(4) 0.8397(4) 0.1916(2) 0.0508(12) Uani 1 1 d . . .
O20 O 0.2698(4) 1.0517(4) 0.2128(2) 0.0515(12) Uani 1 1 d . . .
O21 O 0.2769(3) 0.9256(3) 0.31668(19) 0.0320(9) Uani 1 1 d . . .
O22 O 0.3212(3) 0.7800(3) 0.25922(18) 0.0286(8) Uani 1 1 d . . .
O23 O 0.3336(4) 0.8686(4) 0.4449(2) 0.0425(11) Uani 1 1 d . . .
O24 O 0.4678(3) 1.0036(3) 0.2738(2) 0.0354(10) Uani 1 1 d . . .
O25 O 0.4892(3) 0.9218(3) 0.36769(19) 0.0308(9) Uani 1 1 d . . .
O26 O 0.1644(3) 0.7256(4) 0.3479(2) 0.0380(10) Uani 1 1 d . . .
O27 O 0.5219(4) 0.6785(3) 0.1214(2) 0.0386(10) Uani 1 1 d . . .
O28 O 0.6932(4) 0.8427(4) 0.1789(2) 0.0543(13) Uani 1 1 d . . .
H28A H 0.7151 0.8539 0.1444 0.081 Uiso 1 1 calc R . .
O29 O 1.0407(4) 0.6803(4) 0.4403(2) 0.0546(13) Uani 1 1 d . . .
H29 H 1.0751 0.6840 0.4110 0.082 Uiso 1 1 calc R . .
O30 O 1.0130(4) 1.1948(4) 0.3939(3) 0.0596(14) Uani 1 1 d . . .
H30 H 1.0370 1.2059 0.3601 0.089 Uiso 1 1 calc R . .
C1 C 0.5184(5) 0.7657(5) 0.2380(3) 0.0306(13) Uani 1 1 d . . .
H1A H 0.5545 0.7196 0.2625 0.037 Uiso 1 1 calc R . .
H1B H 0.5470 0.8345 0.2654 0.037 Uiso 1 1 calc R . .
C2 C 0.5609(5) 0.5620(5) 0.3351(3) 0.0319(13) Uani 1 1 d . . .
C3 C 0.6892(5) 0.5931(5) 0.3622(3) 0.0299(13) Uani 1 1 d . . .
C4 C 0.7597(5) 0.6022(5) 0.3189(3) 0.0348(14) Uani 1 1 d . . .
H4A H 0.7270 0.5874 0.2728 0.042 Uiso 1 1 calc R . .
C5 C 0.8787(5) 0.6333(5) 0.3444(3) 0.0393(15) Uani 1 1 d . . .
H5A H 0.9263 0.6411 0.3154 0.047 Uiso 1 1 calc R . .
C6 C 0.9269(5) 0.6528(5) 0.4122(3) 0.0396(15) Uani 1 1 d . . .
C7 C 0.8559(5) 0.6442(6) 0.4548(3) 0.0422(16) Uani 1 1 d . . .
H7A H 0.8887 0.6586 0.5008 0.051 Uiso 1 1 calc R . .
C8 C 0.7393(5) 0.6152(5) 0.4307(3) 0.0366(14) Uani 1 1 d . . .
H8A H 0.6929 0.6100 0.4600 0.044 Uiso 1 1 calc R . .
C9 C 0.5280(5) 0.9869(5) 0.3275(3) 0.0312(13) Uani 1 1 d . . .
C10 C 0.6562(5) 1.0476(5) 0.3443(3) 0.0338(13) Uani 1 1 d . . .
C11 C 0.7206(6) 1.0694(5) 0.4107(3) 0.0413(15) Uani 1 1 d . . .
H11A H 0.6830 1.0488 0.4446 0.050 Uiso 1 1 calc R . .
C12 C 0.8398(6) 1.1212(6) 0.4265(3) 0.0440(16) Uani 1 1 d . . .
H12A H 0.8821 1.1389 0.4712 0.053 Uiso 1 1 calc R . .
C13 C 0.8965(6) 1.1469(5) 0.3763(4) 0.0453(16) Uani 1 1 d . . .
C14 C 0.8330(6) 1.1245(6) 0.3093(4) 0.0481(17) Uani 1 1 d . . .
H14A H 0.8704 1.1418 0.2750 0.058 Uiso 1 1 calc R . .
C15 C 0.7112(6) 1.0753(5) 0.2949(4) 0.0432(16) Uani 1 1 d . . .
H15A H 0.6675 1.0613 0.2505 0.052 Uiso 1 1 calc R . .
C16 C 0.8561(7) 0.8877(6) 0.3457(4) 0.057(2) Uani 1 1 d . . .
H16A H 0.7857 0.8770 0.3559 0.068 Uiso 1 1 calc R . .
C17 C 0.9855(9) 0.9013(8) 0.2908(6) 0.082(3) Uani 1 1 d . . .
H17A H 1.0209 0.9012 0.2563 0.098 Uiso 1 1 calc R . .
C18 C 1.0380(8) 0.9255(8) 0.3574(6) 0.081(3) Uani 1 1 d . . .
H18A H 1.1171 0.9455 0.3778 0.097 Uiso 1 1 calc R . .
C20 C -0.2052(9) 0.3579(8) 0.3908(7) 0.083(3) Uani 1 1 d . . .
H20A H -0.2551 0.3398 0.4188 0.100 Uiso 1 1 calc R . .
C21 C -0.0922(9) 0.4015(7) 0.4086(5) 0.074(3) Uani 1 1 d . . .
H21A H -0.0461 0.4193 0.4524 0.089 Uiso 1 1 calc R . .
C22 C 0.6093(11) 0.7254(9) -0.0214(5) 0.088(3) Uani 1 1 d . . .
H22A H 0.6096 0.6680 0.0039 0.105 Uiso 1 1 calc R . .
C23 C 0.5615(12) 0.8485(8) -0.0663(6) 0.102(4) Uani 1 1 d . . .
H23A H 0.5234 0.8962 -0.0781 0.122 Uiso 1 1 calc R . .
C24 C 0.6456(12) 0.8439(12) -0.0878(6) 0.110(5) Uani 1 1 d . . .
H24A H 0.6780 0.8864 -0.1189 0.132 Uiso 1 1 calc R . .
C25 C 0.4984(7) 0.2445(7) 0.4728(4) 0.063(2) Uani 1 1 d D . .
H25A H 0.5475 0.2540 0.5156 0.075 Uiso 1 1 calc R . .
C26 C 0.3755(10) 0.1712(10) 0.3766(5) 0.148(8) Uani 1 1 d D . .
H26A H 0.3263 0.1208 0.3404 0.178 Uiso 1 1 calc R . .
C27 C 0.3937(8) 0.2839(8) 0.3847(4) 0.060(2) Uani 1 1 d D . .
H27A H 0.3593 0.3235 0.3560 0.072 Uiso 1 1 calc R . .
C28 C 0.6166(10) 0.4355(10) 0.1489(5) 0.093(3) Uani 1 1 d D . .
H28B H 0.5518 0.3855 0.1594 0.112 Uiso 1 1 calc R . .
C19 C -0.1422(8) 0.3801(7) 0.2994(5) 0.072(2) Uani 1 1 d . . .
H19A H -0.1400 0.3795 0.2547 0.086 Uiso 1 1 calc R . .
C29 C 0.7044(17) 0.4194(17) 0.1401(7) 0.135(7) Uani 1 1 d . . .
H29A H 0.7132 0.3529 0.1421 0.162 Uiso 1 1 calc R . .
C30 C 0.7378(13) 0.5791(16) 0.1267(6) 0.142(7) Uani 1 1 d D . .
H30A H 0.7730 0.6501 0.1178 0.170 Uiso 1 1 calc R . .
O76 O 0.0811(9) 1.1274(9) 0.1822(7) 0.186(5) Uani 1 1 d . . .
N1 N 0.8700(5) 0.8772(5) 0.2853(4) 0.0569(16) Uani 1 1 d . . .
H1C H 0.8156 0.8584 0.2486 0.068 Uiso 1 1 calc R . .
N2 N 0.9544(7) 0.9150(6) 0.3877(4) 0.0646(18) Uani 1 1 d . . .
H2A H 0.9654 0.9253 0.4304 0.077 Uiso 1 1 calc R . .
N3 N -0.2357(6) 0.3442(6) 0.3221(6) 0.088(3) Uani 1 1 d . . .
H3A H -0.3059 0.3162 0.2974 0.105 Uiso 1 1 calc R . .
N4 N -0.0521(6) 0.4169(5) 0.3521(4) 0.0646(18) Uani 1 1 d . . .
H4B H 0.0197 0.4458 0.3513 0.078 Uiso 1 1 calc R . .
N5 N 0.5377(9) 0.7746(7) -0.0247(4) 0.089(3) Uani 1 1 d . . .
H5B H 0.4843 0.7614 -0.0036 0.107 Uiso 1 1 calc R . .
N6 N 0.6799(10) 0.7661(10) -0.0576(6) 0.121(4) Uani 1 1 d . . .
H6A H 0.7367 0.7482 -0.0619 0.145 Uiso 1 1 calc R . .
N7 N 0.4442(13) 0.1530(9) 0.4319(8) 0.153(6) Uani 1 1 d . . .
H7B H 0.4518 0.0922 0.4396 0.183 Uiso 1 1 calc R . .
N8 N 0.4693(8) 0.3162(8) 0.4415(5) 0.112(3) Uani 1 1 d D . .
H8B H 0.4988 0.3832 0.4576 0.134 Uiso 1 1 calc R . .
N9 N 0.6358(9) 0.5370(10) 0.1401(4) 0.088(3) Uani 1 1 d D . .
H9A H 0.5899 0.5703 0.1427 0.105 Uiso 1 1 calc R . .
N10 N 0.7792(13) 0.506(2) 0.1281(7) 0.167(10) Uani 1 1 d . . .
Na1 Na 0.0863(4) 0.5150(5) 0.1293(2) 0.0447(14) Uani 0.50 1 d P . .
Na2 Na 0.6480(4) 0.8162(4) 0.4200(3) 0.0436(12) Uani 0.50 1 d P . .
O1W O 0.8724(5) 0.9084(5) 0.5069(3) 0.0719(16) Uani 1 1 d . . .
O2W O 0.0518(5) 0.5929(5) 0.2175(3) 0.0774(18) Uani 1 1 d . . .
O3W O 0.5375(5) 1.2321(5) 0.2533(4) 0.095(2) Uani 1 1 d . . .
O4W O 1.0962(7) 1.2533(7) 0.2930(4) 0.135(4) Uani 1 1 d . . .
O5W O -0.0346(7) 0.6032(9) 0.0633(4) 0.146(4) Uani 1 1 d . . .
O6W O -0.0818(7) 0.3699(9) 0.0836(5) 0.151(4) Uani 1 1 d . . .
O7W O 0.3487(11) 0.9322(11) -0.1119(7) 0.081(4) Uiso 0.50 1 d P . .
O8W O 0.8867(13) 0.7450(12) -0.0626(7) 0.100(4) Uiso 0.50 1 d P . .
O9W O 0.8618(17) 0.9264(16) 0.1045(9) 0.133(6) Uiso 0.50 1 d P . .
O10W O 1.0984(17) 0.9718(15) 0.0007(9) 0.131(6) Uiso 0.50 1 d P . .
O11W O -0.1244(18) 0.2242(16) 0.1613(10) 0.143(7) Uiso 0.50 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 1.683(4) . ?
Mo1 O5 1.706(4) . ?
Mo1 O4 1.916(4) . ?
Mo1 O2 1.937(4) . ?
Mo1 O3 2.224(4) . ?
Mo1 O6 2.309(4) . ?
Mo2 O10 1.696(4) . ?
Mo2 O7 1.704(4) . ?
Mo2 O9 1.867(4) . ?
Mo2 O2 1.948(4) . ?
Mo2 O8 2.234(4) . ?
Mo2 O6 2.303(4) . ?
Mo3 O11 1.684(4) . ?
Mo3 O13 1.716(4) . ?
Mo3 O12 1.897(4) . ?
Mo3 O9 1.927(4) . ?
Mo3 O27 2.167(4) . ?
Mo3 O14 2.396(4) . ?
Mo3 Na1 3.563(4) . ?
Mo4 O15 1.696(5) . ?
Mo4 O16 1.701(5) . ?
Mo4 O17 1.894(4) . ?
Mo4 O12 1.946(4) . ?
Mo4 O18 2.180(5) . ?
Mo4 O14 2.366(4) . ?
Mo5 O19 1.696(5) . ?
Mo5 O20 1.707(4) . ?
Mo5 O17 1.880(4) . ?
Mo5 O21 1.922(4) . ?
Mo5 O24 2.275(4) . ?
Mo5 O22 2.307(4) . ?
Mo6 O23 1.685(4) . ?
Mo6 O26 1.707(4) . ?
Mo6 O21 1.911(4) . ?
Mo6 O4 1.923(4) . ?
Mo6 O25 2.249(4) . ?
Mo6 O22 2.311(4) . ?
P1 O22 1.519(4) . ?
P1 O14 1.519(4) . ?
P1 O6 1.527(4) . ?
P1 C1 1.795(6) . ?
P2 O28 1.490(5) . ?
P2 O18 1.508(5) . ?
P2 O27 1.529(4) . ?
P2 C1 1.802(6) . ?
O3 C2 1.255(7) . ?
O3 Na2 2.888(6) . ?
O8 C2 1.251(7) . ?
O10 Na1 2.486(7) . ?
O13 Na1 2.348(6) . ?
O14 Na1 2.851(6) . ?
O24 C9 1.262(7) . ?
O25 C9 1.258(7) . ?
O25 Na2 2.871(6) . ?
O28 H28A 0.8200 . ?
O29 C6 1.336(7) . ?
O29 H29 0.8200 . ?
O30 C13 1.341(8) . ?
O30 H30 0.8200 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.493(8) . ?
C3 C8 1.386(8) . ?
C3 C4 1.387(8) . ?
C4 C5 1.382(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.368(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.382(9) . ?
C7 C8 1.353(8) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.488(8) . ?
C10 C15 1.350(9) . ?
C10 C11 1.387(9) . ?
C11 C12 1.376(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.394(10) . ?
C14 C15 1.403(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N2 1.265(10) . ?
C16 N1 1.314(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.357(13) . ?
C17 N1 1.363(10) . ?
C17 H17A 0.9300 . ?
C18 N2 1.325(12) . ?
C18 H18A 0.9300 . ?
C20 C21 1.298(13) . ?
C20 N3 1.370(13) . ?
C20 H20A 0.9300 . ?
C21 N4 1.368(11) . ?
C21 H21A 0.9300 . ?
C22 N6 1.279(14) . ?
C22 N5 1.288(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.272(16) . ?
C23 N5 1.311(13) . ?
C23 H23A 0.9300 . ?
C24 N6 1.363(17) . ?
C24 H24A 0.9300 . ?
C25 N8 1.271(8) . ?
C25 N7 1.331(15) . ?
C25 H25A 0.9300 . ?
C26 N7 1.345(17) . ?
C26 C27 1.434(9) . ?
C26 H26A 0.9300 . ?
C27 N8 1.282(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.263(17) . ?
C28 N9 1.304(8) . ?
C28 H28B 0.9300 . ?
C19 N3 1.313(12) . ?
C19 N4 1.317(11) . ?
C19 H19A 0.9300 . ?
C29 N10 1.27(2) . ?
C29 H29A 0.9300 . ?
C30 N10 1.26(2) . ?
C30 N9 1.314(9) . ?
C30 H30A 0.9300 . ?
N1 H1C 0.8600 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 H5B 0.8600 . ?
N6 H6A 0.8600 . ?
N7 H7B 0.8600 . ?
N8 H8B 0.8600 . ?
N9 H9A 0.8600 . ?
Na1 O6W 2.287(10) . ?
Na1 O2W 2.293(7) . ?
Na1 O5W 2.434(12) . ?
Na2 O1W 2.809(7) . ?

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 O5 103.6(2) . . ?
O1 Mo1 O4 100.7(2) . . ?
O5 Mo1 O4 98.57(18) . . ?
O1 Mo1 O2 99.8(2) . . ?
O5 Mo1 O2 96.46(19) . . ?
O4 Mo1 O2 150.88(16) . . ?
O1 Mo1 O3 87.40(19) . . ?
O5 Mo1 O3 168.71(18) . . ?
O4 Mo1 O3 81.47(15) . . ?
O2 Mo1 O3 79.01(16) . . ?
O1 Mo1 O6 164.83(19) . . ?
O5 Mo1 O6 90.61(18) . . ?
O4 Mo1 O6 81.99(14) . . ?
O2 Mo1 O6 73.03(14) . . ?
O3 Mo1 O6 78.19(14) . . ?
O10 Mo2 O7 103.8(2) . . ?
O10 Mo2 O9 97.95(19) . . ?
O7 Mo2 O9 102.4(2) . . ?
O10 Mo2 O2 96.83(19) . . ?
O7 Mo2 O2 96.68(19) . . ?
O9 Mo2 O2 152.21(17) . . ?
O10 Mo2 O8 166.88(19) . . ?
O7 Mo2 O8 89.12(19) . . ?
O9 Mo2 O8 81.21(16) . . ?
O2 Mo2 O8 79.09(16) . . ?
O10 Mo2 O6 88.85(18) . . ?
O7 Mo2 O6 164.72(18) . . ?
O9 Mo2 O6 83.93(15) . . ?
O2 Mo2 O6 72.97(14) . . ?
O8 Mo2 O6 78.04(14) . . ?
O11 Mo3 O13 103.9(2) . . ?
O11 Mo3 O12 99.7(2) . . ?
O13 Mo3 O12 98.6(2) . . ?
O11 Mo3 O9 101.8(2) . . ?
O13 Mo3 O9 96.44(19) . . ?
O12 Mo3 O9 149.92(18) . . ?
O11 Mo3 O27 92.0(2) . . ?
O13 Mo3 O27 163.89(18) . . ?
O12 Mo3 O27 80.94(18) . . ?
O9 Mo3 O27 77.52(17) . . ?
O11 Mo3 O14 169.63(19) . . ?
O13 Mo3 O14 84.64(18) . . ?
O12 Mo3 O14 72.91(15) . . ?
O9 Mo3 O14 82.76(15) . . ?
O27 Mo3 O14 79.81(14) . . ?
O11 Mo3 Na1 136.75(19) . . ?
O13 Mo3 Na1 34.10(16) . . ?
O12 Mo3 Na1 97.79(17) . . ?
O9 Mo3 Na1 80.58(15) . . ?
O27 Mo3 Na1 129.82(13) . . ?
O14 Mo3 Na1 52.88(12) . . ?
O15 Mo4 O16 104.6(3) . . ?
O15 Mo4 O17 101.5(2) . . ?
O16 Mo4 O17 96.7(2) . . ?
O15 Mo4 O12 99.0(2) . . ?
O16 Mo4 O12 96.1(2) . . ?
O17 Mo4 O12 152.12(18) . . ?
O15 Mo4 O18 90.1(2) . . ?
O16 Mo4 O18 165.2(2) . . ?
O17 Mo4 O18 80.27(18) . . ?
O12 Mo4 O18 81.03(18) . . ?
O15 Mo4 O14 167.5(2) . . ?
O16 Mo4 O14 85.99(19) . . ?
O17 Mo4 O14 83.48(16) . . ?
O12 Mo4 O14 72.85(15) . . ?
O18 Mo4 O14 79.32(14) . . ?
O19 Mo5 O20 104.5(2) . . ?
O19 Mo5 O17 98.8(2) . . ?
O20 Mo5 O17 100.5(2) . . ?
O19 Mo5 O21 98.3(2) . . ?
O20 Mo5 O21 97.8(2) . . ?
O17 Mo5 O21 150.95(17) . . ?
O19 Mo5 O24 166.0(2) . . ?
O20 Mo5 O24 89.3(2) . . ?
O17 Mo5 O24 80.20(17) . . ?
O21 Mo5 O24 77.60(15) . . ?
O19 Mo5 O22 88.98(19) . . ?
O20 Mo5 O22 165.1(2) . . ?
O17 Mo5 O22 83.25(16) . . ?
O21 Mo5 O22 73.73(14) . . ?
O24 Mo5 O22 77.06(14) . . ?
O23 Mo6 O26 104.6(2) . . ?
O23 Mo6 O21 100.16(19) . . ?
O26 Mo6 O21 96.22(19) . . ?
O23 Mo6 O4 100.06(19) . . ?
O26 Mo6 O4 96.43(18) . . ?
O21 Mo6 O4 152.55(16) . . ?
O23 Mo6 O25 86.86(19) . . ?
O26 Mo6 O25 168.35(18) . . ?
O21 Mo6 O25 79.62(15) . . ?
O4 Mo6 O25 83.15(15) . . ?
O23 Mo6 O22 162.60(19) . . ?
O26 Mo6 O22 92.35(17) . . ?
O21 Mo6 O22 73.83(15) . . ?
O4 Mo6 O22 81.40(15) . . ?
O25 Mo6 O22 76.06(14) . . ?
O22 P1 O14 111.0(2) . . ?
O22 P1 O6 109.6(2) . . ?
O14 P1 O6 110.3(2) . . ?
O22 P1 C1 109.9(3) . . ?
O14 P1 C1 106.2(2) . . ?
O6 P1 C1 109.9(3) . . ?
O28 P2 O18 112.2(3) . . ?
O28 P2 O27 111.6(3) . . ?
O18 P2 O27 110.1(3) . . ?
O28 P2 C1 108.4(3) . . ?
O18 P2 C1 107.4(3) . . ?
O27 P2 C1 106.8(3) . . ?
Mo1 O2 Mo2 120.16(19) . . ?
C2 O3 Mo1 131.7(4) . . ?
C2 O3 Na2 106.7(4) . . ?
Mo1 O3 Na2 112.18(18) . . ?
Mo1 O4 Mo6 135.8(2) . . ?
P1 O6 Mo2 130.9(2) . . ?
P1 O6 Mo1 133.9(2) . . ?
Mo2 O6 Mo1 93.81(13) . . ?
C2 O8 Mo2 131.3(4) . . ?
Mo2 O9 Mo3 144.2(2) . . ?
Mo2 O10 Na1 126.5(3) . . ?
Mo3 O12 Mo4 123.6(2) . . ?
Mo3 O13 Na1 121.7(2) . . ?
P1 O14 Mo4 126.5(2) . . ?
P1 O14 Mo3 126.0(2) . . ?
Mo4 O14 Mo3 90.67(12) . . ?
P1 O14 Na1 107.2(2) . . ?
Mo4 O14 Na1 114.34(18) . . ?
Mo3 O14 Na1 85.05(14) . . ?
Mo5 O17 Mo4 147.6(3) . . ?
P2 O18 Mo4 128.6(2) . . ?
Mo6 O21 Mo5 120.3(2) . . ?
P1 O22 Mo5 132.4(2) . . ?
P1 O22 Mo6 134.9(2) . . ?
Mo5 O22 Mo6 92.09(13) . . ?
C9 O24 Mo5 131.0(4) . . ?
C9 O25 Mo6 131.0(4) . . ?
C9 O25 Na2 110.1(4) . . ?
Mo6 O25 Na2 110.12(17) . . ?
P2 O27 Mo3 128.2(2) . . ?
P2 O28 H28A 109.5 . . ?
C6 O29 H29 109.5 . . ?
C13 O30 H30 109.5 . . ?
P1 C1 P2 114.7(3) . . ?
P1 C1 H1A 108.6 . . ?
P2 C1 H1A 108.6 . . ?
P1 C1 H1B 108.6 . . ?
P2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
O8 C2 O3 125.8(5) . . ?
O8 C2 C3 118.2(5) . . ?
O3 C2 C3 116.0(5) . . ?
C8 C3 C4 119.4(5) . . ?
C8 C3 C2 120.5(5) . . ?
C4 C3 C2 120.1(5) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
O29 C6 C5 123.6(6) . . ?
O29 C6 C7 117.1(6) . . ?
C5 C6 C7 119.4(6) . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 C3 120.1(6) . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
O25 C9 O24 125.6(5) . . ?
O25 C9 C10 117.1(5) . . ?
O24 C9 C10 117.3(5) . . ?
C15 C10 C11 119.7(6) . . ?
C15 C10 C9 120.3(6) . . ?
C11 C10 C9 119.9(5) . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 120.0(6) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
O30 C13 C12 118.1(6) . . ?
O30 C13 C14 121.7(6) . . ?
C12 C13 C14 120.2(6) . . ?
C13 C14 C15 118.3(6) . . ?
C13 C14 H14A 120.9 . . ?
C15 C14 H14A 120.9 . . ?
C10 C15 C14 121.3(6) . . ?
C10 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
N2 C16 N1 108.6(7) . . ?
N2 C16 H16A 125.7 . . ?
N1 C16 H16A 125.7 . . ?
C18 C17 N1 105.4(8) . . ?
C18 C17 H17A 127.3 . . ?
N1 C17 H17A 127.3 . . ?
N2 C18 C17 106.4(8) . . ?
N2 C18 H18A 126.8 . . ?
C17 C18 H18A 126.8 . . ?
C21 C20 N3 105.8(9) . . ?
C21 C20 H20A 127.1 . . ?
N3 C20 H20A 127.1 . . ?
C20 C21 N4 108.8(10) . . ?
C20 C21 H21A 125.6 . . ?
N4 C21 H21A 125.6 . . ?
N6 C22 N5 111.0(11) . . ?
N6 C22 H22A 124.5 . . ?
N5 C22 H22A 124.5 . . ?
C24 C23 N5 108.5(12) . . ?
C24 C23 H23A 125.7 . . ?
N5 C23 H23A 125.7 . . ?
C23 C24 N6 108.2(10) . . ?
C23 C24 H24A 125.9 . . ?
N6 C24 H24A 125.9 . . ?
N8 C25 N7 105.9(10) . . ?
N8 C25 H25A 127.1 . . ?
N7 C25 H25A 127.1 . . ?
N7 C26 C27 106.0(8) . . ?
N7 C26 H26A 127.0 . . ?
C27 C26 H26A 127.0 . . ?
N8 C27 C26 102.2(8) . . ?
N8 C27 H27A 128.9 . . ?
C26 C27 H27A 128.9 . . ?
C29 C28 N9 105.7(13) . . ?
C29 C28 H28B 127.2 . . ?
N9 C28 H28B 127.2 . . ?
N3 C19 N4 106.8(9) . . ?
N3 C19 H19A 126.6 . . ?
N4 C19 H19A 126.6 . . ?
C28 C29 N10 111.2(17) . . ?
C28 C29 H29A 124.4 . . ?
N10 C29 H29A 124.4 . . ?
N10 C30 N9 107.6(16) . . ?
N10 C30 H30A 126.2 . . ?
N9 C30 H30A 126.2 . . ?
C16 N1 C17 108.3(8) . . ?
C16 N1 H1C 125.9 . . ?
C17 N1 H1C 125.9 . . ?
C16 N2 C18 111.2(8) . . ?
C16 N2 H2A 124.4 . . ?
C18 N2 H2A 124.4 . . ?
C19 N3 C20 110.3(8) . . ?
C19 N3 H3A 124.9 . . ?
C20 N3 H3A 124.9 . . ?
C19 N4 C21 108.4(8) . . ?
C19 N4 H4B 125.8 . . ?
C21 N4 H4B 125.8 . . ?
C22 N5 C23 107.2(10) . . ?
C22 N5 H5B 126.4 . . ?
C23 N5 H5B 126.4 . . ?
C22 N6 C24 105.0(11) . . ?
C22 N6 H6A 127.5 . . ?
C24 N6 H6A 127.5 . . ?
C25 N7 C26 108.9(9) . . ?
C25 N7 H7B 125.6 . . ?
C26 N7 H7B 125.6 . . ?
C25 N8 C27 116.8(9) . . ?
C25 N8 H8B 121.6 . . ?
C27 N8 H8B 121.6 . . ?
C28 N9 C30 107.7(12) . . ?
C28 N9 H9A 126.1 . . ?
C30 N9 H9A 126.1 . . ?
C30 N10 C29 107.7(14) . . ?
O6W Na1 O2W 105.6(3) . . ?
O6W Na1 O13 99.5(3) . . ?
O2W Na1 O13 154.9(3) . . ?
O6W Na1 O5W 78.6(4) . . ?
O2W Na1 O5W 83.0(3) . . ?
O13 Na1 O5W 100.9(3) . . ?
O6W Na1 O10 91.5(4) . . ?
O2W Na1 O10 101.9(3) . . ?
O13 Na1 O10 78.4(2) . . ?
O5W Na1 O10 169.9(3) . . ?
O6W Na1 O14 163.8(3) . . ?
O2W Na1 O14 90.2(2) . . ?
O13 Na1 O14 64.69(17) . . ?
O5W Na1 O14 100.1(3) . . ?
O10 Na1 O14 88.78(17) . . ?
O6W Na1 Mo3 122.8(3) . . ?
O2W Na1 Mo3 131.3(2) . . ?
O13 Na1 Mo3 24.19(12) . . ?
O5W Na1 Mo3 109.7(3) . . ?
O10 Na1 Mo3 73.80(14) . . ?
O14 Na1 Mo3 42.08(9) . . ?
O1W Na2 O25 127.9(2) . . ?
O1W Na2 O3 129.4(2) . . ?
O25 Na2 O3 102.43(18) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.145
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.144
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1030526'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H78 Mo12 N16 Na2 O66 P4'
_chemical_formula_weight         3088.26

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5484(9)
_cell_length_b                   15.8024(12)
_cell_length_c                   15.9316(11)
_cell_angle_alpha                81.1310(10)
_cell_angle_beta                 71.3690(10)
_cell_angle_gamma                74.8680(10)
_cell_volume                     2881.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3442
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5684
_exptl_absorpt_correction_T_max  0.7276
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14731
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10047
_reflns_number_gt                8557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0915P)²+1.2296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10047
_refine_ls_number_parameters     617
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.096
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.71842(3) 0.76946(3) 0.47069(3) 0.02900(12) Uani 1 1 d . . .
Mo2 Mo 0.57356(3) 0.62431(3) 0.61166(3) 0.03078(12) Uani 1 1 d . . .
Mo3 Mo 0.70224(3) 0.48937(3) 0.77733(3) 0.03052(12) Uani 1 1 d . . .
Mo4 Mo 0.93114(4) 0.53501(3) 0.80985(3) 0.03269(13) Uani 1 1 d . . .
Mo5 Mo 1.07059(4) 0.69810(3) 0.67375(3) 0.03463(13) Uani 1 1 d . . .
Mo6 Mo 0.98304(3) 0.79991(3) 0.49615(3) 0.02975(12) Uani 1 1 d . . .
P1 P 0.80197(10) 0.67649(8) 0.65894(8) 0.0250(2) Uani 1 1 d . . .
P2 P 0.57503(11) 0.81140(9) 0.68287(9) 0.0347(3) Uani 1 1 d . . .
Na1 Na 0.9921(2) 0.41701(15) 0.59711(16) 0.0516(5) Uani 1 1 d . . .
O1 O 0.6649(3) 0.8493(2) 0.4003(3) 0.0466(9) Uani 1 1 d . . .
O2 O 0.5891(3) 0.7131(2) 0.5127(2) 0.0337(7) Uani 1 1 d . . .
O3 O 0.8154(3) 0.6924(2) 0.4020(2) 0.0407(8) Uani 1 1 d . . .
O4 O 0.6176(3) 0.8486(2) 0.5869(2) 0.0350(8) Uani 1 1 d . . .
O5 O 0.8306(3) 0.8187(2) 0.4914(2) 0.0331(7) Uani 1 1 d . . .
O6 O 0.7507(3) 0.6653(2) 0.5869(2) 0.0272(7) Uani 1 1 d . . .
O7 O 0.4347(3) 0.6191(3) 0.6267(3) 0.0477(9) Uani 1 1 d . . .
O8 O 0.6527(3) 0.5355(2) 0.5524(2) 0.0430(9) Uani 1 1 d . . .
O9 O 0.5993(3) 0.5714(2) 0.7229(2) 0.0350(7) Uani 1 1 d . . .
O10 O 0.5133(3) 0.7381(2) 0.6897(2) 0.0376(8) Uani 1 1 d . . .
O11 O 0.6132(3) 0.4246(3) 0.8433(3) 0.0474(9) Uani 1 1 d . . .
O12 O 0.7831(3) 0.4280(2) 0.6893(2) 0.0400(8) Uani 1 1 d . . .
O13 O 0.8169(3) 0.4645(2) 0.8403(2) 0.0351(8) Uani 1 1 d . . .
O14 O 0.6242(3) 0.5902(3) 0.8810(2) 0.0425(9) Uani 1 1 d . . .
O15 O 0.8151(3) 0.5914(2) 0.7197(2) 0.0297(7) Uani 1 1 d . . .
O16 O 0.9856(4) 0.4984(3) 0.8974(3) 0.0550(11) Uani 1 1 d . . .
O17 O 1.0262(3) 0.4758(2) 0.7245(2) 0.0428(9) Uani 1 1 d . . .
O18 O 0.7780(3) 0.6217(3) 0.9003(2) 0.0457(9) Uani 1 1 d . . .
O19 O 0.9731(3) 0.6457(2) 0.7765(2) 0.0380(8) Uani 1 1 d . . .
O20 O 1.1545(3) 0.6033(2) 0.6281(3) 0.0470(9) Uani 1 1 d . . .
O21 O 1.1580(3) 0.7311(3) 0.7174(3) 0.0537(11) Uani 1 1 d . . .
O22 O 0.9398(3) 0.8229(2) 0.7260(2) 0.0453(9) Uani 1 1 d . . .
O23 O 1.0914(3) 0.7731(2) 0.5659(2) 0.0363(8) Uani 1 1 d . . .
O24 O 0.9193(3) 0.7005(2) 0.6175(2) 0.0299(7) Uani 1 1 d . . .
O25 O 1.0285(3) 0.8868(2) 0.4302(3) 0.0445(9) Uani 1 1 d . . .
O26 O 0.8904(3) 0.8919(2) 0.6057(2) 0.0409(8) Uani 1 1 d . . .
O27 O 1.0435(3) 0.7142(2) 0.4294(2) 0.0411(8) Uani 1 1 d . . .
O28 O 0.4991(3) 0.8830(2) 0.7441(3) 0.0482(9) Uani 1 1 d . . .
H28A H 0.5056 0.9314 0.7185 0.072 Uiso 1 1 calc R . .
O1W O 0.8924(3) 0.4872(3) 0.4890(3) 0.0513(10) Uani 1 1 d . . .
N1 N 0.4250(4) 0.7199(3) 0.4302(3) 0.0476(11) Uani 1 1 d . . .
H1C H 0.4759 0.7213 0.4552 0.057 Uiso 1 1 calc R . .
N2 N 0.3041(4) 0.6758(4) 0.3915(4) 0.0638(15) Uani 1 1 d . . .
H2A H 0.2612 0.6434 0.3866 0.077 Uiso 1 1 calc R . .
N3 N 0.2272(4) 0.8830(3) 0.5531(3) 0.0464(11) Uani 1 1 d . . .
H3D H 0.1805 0.8483 0.5674 0.056 Uiso 1 1 calc R . .
N4 N 0.3029(5) 0.9923(3) 0.4967(4) 0.0613(14) Uani 1 1 d . . .
H4A H 0.3137 1.0419 0.4689 0.074 Uiso 1 1 calc R . .
C13 C 0.2737(7) 0.4199(6) 0.6952(7) 0.091(3) Uani 1 1 d D . .
H13A H 0.2215 0.4436 0.6628 0.109 Uiso 1 1 calc R . .
C14 C 0.4109(7) 0.4009(10) 0.7548(6) 0.109(4) Uani 1 1 d . . .
H14A H 0.4718 0.4093 0.7715 0.131 Uiso 1 1 calc R . .
N7 N 0.3839(5) 0.6185(5) 0.8683(4) 0.0812(19) Uani 1 1 d . . .
H7B H 0.4496 0.6271 0.8346 0.097 Uiso 1 1 calc R . .
N8 N 0.2582(7) 0.5862(5) 0.9806(4) 0.084(2) Uani 1 1 d . . .
H8B H 0.2248 0.5708 1.0349 0.101 Uiso 1 1 calc R . .
C1 C 0.6998(4) 0.7636(3) 0.7224(3) 0.0339(11) Uani 1 1 d . . .
H1A H 0.7387 0.8096 0.7211 0.041 Uiso 1 1 calc R . .
H1B H 0.6736 0.7408 0.7837 0.041 Uiso 1 1 calc R . .
C2 C 0.6706(5) 0.6265(4) 0.9203(3) 0.0429(13) Uani 1 1 d . . .
C3 C 0.5897(7) 0.6795(6) 0.9958(5) 0.082(2) Uani 1 1 d . . .
H3A H 0.5118 0.6765 1.0029 0.123 Uiso 1 1 calc R . .
H3B H 0.5962 0.7396 0.9830 0.123 Uiso 1 1 calc R . .
H3C H 0.6094 0.6562 1.0496 0.123 Uiso 1 1 calc R . .
C4 C 0.8924(5) 0.8898(3) 0.6846(4) 0.0434(13) Uani 1 1 d . . .
C5 C 0.8303(7) 0.9707(4) 0.7316(5) 0.074(2) Uani 1 1 d . . .
H5A H 0.7992 1.0151 0.6920 0.111 Uiso 1 1 calc R . .
H5B H 0.8829 0.9916 0.7513 0.111 Uiso 1 1 calc R . .
H5C H 0.7686 0.9576 0.7820 0.111 Uiso 1 1 calc R . .
C6 C 0.3890(6) 0.7818(4) 0.3705(5) 0.0610(17) Uani 1 1 d . . .
H6A H 0.4121 0.8344 0.3501 0.073 Uiso 1 1 calc R . .
C7 C 0.3139(6) 0.7523(6) 0.3468(5) 0.074(2) Uani 1 1 d . . .
H7A H 0.2749 0.7806 0.3059 0.089 Uiso 1 1 calc R . .
C8 C 0.3686(5) 0.6571(4) 0.4434(4) 0.0565(16) Uani 1 1 d . . .
H8A H 0.3744 0.6078 0.4834 0.068 Uiso 1 1 calc R . .
C9 C 0.3251(5) 0.8685(4) 0.5765(4) 0.0507(14) Uani 1 1 d . . .
H9A H 0.3531 0.8208 0.6117 0.061 Uiso 1 1 calc R . .
C10 C 0.3736(6) 0.9360(5) 0.5393(5) 0.0646(19) Uani 1 1 d . . .
H10A H 0.4437 0.9431 0.5421 0.078 Uiso 1 1 calc R . .
C11 C 0.2145(5) 0.9582(4) 0.5049(4) 0.0488(14) Uani 1 1 d . . .
H11A H 0.1538 0.9830 0.4809 0.059 Uiso 1 1 calc R . .
N5 N 0.3581(9) 0.3286(6) 0.7772(5) 0.107(3) Uani 1 1 d . . .
H5D H 0.3766 0.2820 0.8101 0.128 Uiso 1 1 calc R . .
C12 C 0.2806(9) 0.3441(7) 0.7411(6) 0.092(3) Uani 1 1 d D . .
H12A H 0.2330 0.3062 0.7462 0.110 Uiso 1 1 calc R . .
N6 N 0.3491(8) 0.4563(5) 0.7017(6) 0.109(3) Uani 1 1 d . . .
H6B H 0.3602 0.5070 0.6772 0.131 Uiso 1 1 calc R . .
C15 C 0.3614(7) 0.5896(5) 0.9500(5) 0.072(2) Uani 1 1 d . . .
H15A H 0.4149 0.5733 0.9821 0.086 Uiso 1 1 calc R . .
C16 C 0.2863(8) 0.6332(7) 0.8437(5) 0.103(3) Uani 1 1 d . . .
H16A H 0.2779 0.6547 0.7879 0.123 Uiso 1 1 calc R . .
C17 C 0.2053(7) 0.6111(8) 0.9141(7) 0.110(3) Uani 1 1 d . . .
H17A H 0.1294 0.6122 0.9179 0.132 Uiso 1 1 calc R . .
O2W O 0.8922(7) 0.6579(5) 0.0264(5) 0.137(3) Uani 1 1 d . . .
O3W O 0.4690(7) 0.0613(4) 0.7121(5) 0.114(2) Uani 1 1 d . . .
O4W O -0.1315(9) 0.7604(7) 0.8958(5) 0.067(3) Uani 0.50 1 d P . .
O5W O 0.429(2) 0.1541(8) 0.8599(9) 0.183(10) Uani 0.50 1 d P . .
O6W O 0.5292(15) 0.9174(11) 0.8969(8) 0.145(7) Uani 0.50 1 d P . .
O7W O -0.2966(17) 0.8758(13) 0.9568(13) 0.168(7) Uiso 0.50 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 1.704(3) . ?
Mo1 O3 1.717(4) . ?
Mo1 O5 1.909(3) . ?
Mo1 O2 1.937(3) . ?
Mo1 O4 2.232(3) . ?
Mo1 O6 2.344(3) . ?
Mo2 O7 1.704(3) . ?
Mo2 O8 1.711(4) . ?
Mo2 O9 1.927(3) . ?
Mo2 O2 1.938(3) . ?
Mo2 O10 2.175(3) . ?
Mo2 O6 2.373(3) . ?
Mo3 O11 1.708(3) . ?
Mo3 O12 1.713(4) . ?
Mo3 O9 1.896(3) . ?
Mo3 O13 1.933(3) . ?
Mo3 O14 2.278(4) . ?
Mo3 O15 2.314(3) . ?
Mo4 O16 1.703(4) . ?
Mo4 O17 1.709(4) . ?
Mo4 O19 1.907(3) . ?
Mo4 O13 1.938(3) . ?
Mo4 O18 2.260(4) . ?
Mo4 O15 2.290(3) . ?
Mo5 O21 1.690(4) . ?
Mo5 O20 1.704(4) . ?
Mo5 O23 1.916(3) . ?
Mo5 O19 1.922(3) . ?
Mo5 O22 2.284(4) . ?
Mo5 O24 2.335(3) . ?
Mo6 O25 1.701(3) . ?
Mo6 O27 1.712(4) . ?
Mo6 O5 1.882(3) . ?
Mo6 O23 1.945(3) . ?
Mo6 O26 2.262(4) . ?
Mo6 O24 2.361(3) . ?
P1 O24 1.529(3) . ?
P1 O6 1.534(3) . ?
P1 O15 1.535(3) . ?
P1 C1 1.800(5) . ?
P2 O10 1.526(4) . ?
P2 O28 1.525(4) . ?
P2 O4 1.528(4) . ?
P2 C1 1.812(5) . ?
Na1 O1W 2.346(5) 2_766 ?
Na1 O27 2.357(4) 2_766 ?
Na1 O1W 2.413(5) . ?
Na1 O12 2.539(4) . ?
Na1 O17 2.551(5) . ?
Na1 O3 2.581(4) 2_766 ?
Na1 Na1 3.724(5) 2_766 ?
O3 Na1 2.581(4) 2_766 ?
O14 C2 1.257(6) . ?
O18 C2 1.267(7) . ?
O22 C4 1.271(6) . ?
O26 C4 1.261(6) . ?
O27 Na1 2.357(4) 2_766 ?
O28 H28A 0.8200 . ?
O1W Na1 2.346(5) 2_766 ?
N1 C8 1.320(7) . ?
N1 C6 1.349(8) . ?
N1 H1C 0.8600 . ?
N2 C8 1.286(8) . ?
N2 C7 1.319(10) . ?
N2 H2A 0.8600 . ?
N3 C11 1.313(7) . ?
N3 C9 1.349(7) . ?
N3 H3D 0.8600 . ?
N4 C11 1.317(8) . ?
N4 C10 1.352(8) . ?
N4 H4A 0.8600 . ?
C13 N6 1.266(11) . ?
C13 C12 1.301(8) . ?
C13 H13A 0.9300 . ?
C14 N6 1.386(13) . ?
C14 N5 1.410(13) . ?
C14 H14A 0.9300 . ?
N7 C15 1.278(9) . ?
N7 C16 1.355(10) . ?
N7 H7B 0.8600 . ?
N8 C15 1.242(9) . ?
N8 C17 1.379(11) . ?
N8 H8B 0.8600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.505(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.484(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.325(9) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.331(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
N5 C12 1.235(11) . ?
N5 H5D 0.8600 . ?
C12 H12A 0.9300 . ?
N6 H6B 0.8600 . ?
C15 H15A 0.9300 . ?
C16 C17 1.322(12) . ?
C16 H16A 0.9300 . ?
C17 H17A 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 O3 104.12(18) . . ?
O1 Mo1 O5 101.60(16) . . ?
O3 Mo1 O5 96.20(16) . . ?
O1 Mo1 O2 97.65(15) . . ?
O3 Mo1 O2 99.31(16) . . ?
O5 Mo1 O2 151.47(14) . . ?
O1 Mo1 O4 91.28(16) . . ?
O3 Mo1 O4 164.11(14) . . ?
O5 Mo1 O4 76.55(13) . . ?
O2 Mo1 O4 82.19(13) . . ?
O1 Mo1 O6 167.64(15) . . ?
O3 Mo1 O6 85.36(14) . . ?
O5 Mo1 O6 84.96(12) . . ?
O2 Mo1 O6 72.66(12) . . ?
O4 Mo1 O6 79.97(11) . . ?
O7 Mo2 O8 103.11(19) . . ?
O7 Mo2 O9 102.54(16) . . ?
O8 Mo2 O9 95.42(16) . . ?
O7 Mo2 O2 98.90(16) . . ?
O8 Mo2 O2 97.22(16) . . ?
O9 Mo2 O2 151.88(14) . . ?
O7 Mo2 O10 90.56(17) . . ?
O8 Mo2 O10 166.10(15) . . ?
O9 Mo2 O10 78.89(14) . . ?
O2 Mo2 O10 82.94(14) . . ?
O7 Mo2 O6 167.42(15) . . ?
O8 Mo2 O6 86.90(14) . . ?
O9 Mo2 O6 83.79(12) . . ?
O2 Mo2 O6 71.96(11) . . ?
O10 Mo2 O6 79.91(11) . . ?
O11 Mo3 O12 103.80(19) . . ?
O11 Mo3 O9 100.78(16) . . ?
O12 Mo3 O9 99.45(16) . . ?
O11 Mo3 O13 99.06(16) . . ?
O12 Mo3 O13 97.28(16) . . ?
O9 Mo3 O13 150.09(15) . . ?
O11 Mo3 O14 88.91(17) . . ?
O12 Mo3 O14 167.07(15) . . ?
O9 Mo3 O14 80.17(14) . . ?
O13 Mo3 O14 78.05(14) . . ?
O11 Mo3 O15 166.26(16) . . ?
O12 Mo3 O15 88.73(14) . . ?
O9 Mo3 O15 82.36(12) . . ?
O13 Mo3 O15 73.39(12) . . ?
O14 Mo3 O15 78.39(12) . . ?
O16 Mo4 O17 104.6(2) . . ?
O16 Mo4 O19 101.01(17) . . ?
O17 Mo4 O19 100.49(16) . . ?
O16 Mo4 O13 97.94(17) . . ?
O17 Mo4 O13 96.08(16) . . ?
O19 Mo4 O13 150.70(15) . . ?
O16 Mo4 O18 89.05(18) . . ?
O17 Mo4 O18 165.98(15) . . ?
O19 Mo4 O18 79.63(14) . . ?
O13 Mo4 O18 78.54(14) . . ?
O16 Mo4 O15 165.64(17) . . ?
O17 Mo4 O15 88.21(15) . . ?
O19 Mo4 O15 82.64(12) . . ?
O13 Mo4 O15 73.86(12) . . ?
O18 Mo4 O15 77.87(12) . . ?
O21 Mo5 O20 103.2(2) . . ?
O21 Mo5 O23 98.35(16) . . ?
O20 Mo5 O23 97.02(17) . . ?
O21 Mo5 O19 102.36(17) . . ?
O20 Mo5 O19 97.71(16) . . ?
O23 Mo5 O19 151.01(14) . . ?
O21 Mo5 O22 84.73(18) . . ?
O20 Mo5 O22 171.99(16) . . ?
O23 Mo5 O22 80.75(14) . . ?
O19 Mo5 O22 81.20(15) . . ?
O21 Mo5 O24 161.32(17) . . ?
O20 Mo5 O24 94.42(15) . . ?
O23 Mo5 O24 73.13(12) . . ?
O19 Mo5 O24 80.96(12) . . ?
O22 Mo5 O24 77.58(12) . . ?
O25 Mo6 O27 103.75(19) . . ?
O25 Mo6 O5 102.28(15) . . ?
O27 Mo6 O5 97.86(16) . . ?
O25 Mo6 O23 98.69(15) . . ?
O27 Mo6 O23 98.54(16) . . ?
O5 Mo6 O23 149.37(14) . . ?
O25 Mo6 O26 87.88(16) . . ?
O27 Mo6 O26 168.35(15) . . ?
O5 Mo6 O26 80.08(14) . . ?
O23 Mo6 O26 78.64(14) . . ?
O25 Mo6 O24 164.95(16) . . ?
O27 Mo6 O24 89.58(15) . . ?
O5 Mo6 O24 82.42(12) . . ?
O23 Mo6 O24 72.04(12) . . ?
O26 Mo6 O24 78.79(12) . . ?
O24 P1 O6 110.96(17) . . ?
O24 P1 O15 109.76(17) . . ?
O6 P1 O15 110.07(17) . . ?
O24 P1 C1 110.6(2) . . ?
O6 P1 C1 105.9(2) . . ?
O15 P1 C1 109.5(2) . . ?
O10 P2 O28 111.1(2) . . ?
O10 P2 O4 111.7(2) . . ?
O28 P2 O4 112.0(2) . . ?
O10 P2 C1 107.1(2) . . ?
O28 P2 C1 106.6(2) . . ?
O4 P2 C1 108.1(2) . . ?
O1W Na1 O27 133.80(17) 2_766 2_766 ?
O1W Na1 O1W 77.03(16) 2_766 . ?
O27 Na1 O1W 85.71(15) 2_766 . ?
O1W Na1 O12 137.41(16) 2_766 . ?
O27 Na1 O12 77.89(13) 2_766 . ?
O1W Na1 O12 78.80(14) . . ?
O1W Na1 O17 82.44(14) 2_766 . ?
O27 Na1 O17 136.63(16) 2_766 . ?
O1W Na1 O17 132.06(16) . . ?
O12 Na1 O17 88.50(13) . . ?
O1W Na1 O3 85.46(14) 2_766 2_766 ?
O27 Na1 O3 78.87(14) 2_766 2_766 ?
O1W Na1 O3 137.27(16) . 2_766 ?
O12 Na1 O3 134.50(14) . 2_766 ?
O17 Na1 O3 82.34(13) . 2_766 ?
O1W Na1 Na1 39.16(11) 2_766 2_766 ?
O27 Na1 Na1 112.80(14) 2_766 2_766 ?
O1W Na1 Na1 37.87(10) . 2_766 ?
O12 Na1 Na1 109.75(13) . 2_766 ?
O17 Na1 Na1 110.56(13) . 2_766 ?
O3 Na1 Na1 115.22(13) 2_766 2_766 ?
Mo1 O2 Mo2 122.92(16) . . ?
Mo1 O3 Na1 135.53(19) . 2_766 ?
P2 O4 Mo1 125.58(19) . . ?
Mo6 O5 Mo1 146.48(19) . . ?
P1 O6 Mo1 126.23(17) . . ?
P1 O6 Mo2 126.02(17) . . ?
Mo1 O6 Mo2 92.40(10) . . ?
Mo3 O9 Mo2 145.23(19) . . ?
P2 O10 Mo2 127.54(19) . . ?
Mo3 O12 Na1 129.84(18) . . ?
Mo3 O13 Mo4 119.56(16) . . ?
C2 O14 Mo3 131.2(3) . . ?
P1 O15 Mo4 132.47(18) . . ?
P1 O15 Mo3 133.21(17) . . ?
Mo4 O15 Mo3 93.18(11) . . ?
Mo4 O17 Na1 130.57(19) . . ?
C2 O18 Mo4 131.6(3) . . ?
Mo4 O19 Mo5 136.1(2) . . ?
C4 O22 Mo5 130.3(3) . . ?
Mo5 O23 Mo6 122.52(16) . . ?
P1 O24 Mo5 133.07(18) . . ?
P1 O24 Mo6 131.29(17) . . ?
Mo5 O24 Mo6 92.24(10) . . ?
C4 O26 Mo6 133.3(3) . . ?
Mo6 O27 Na1 141.1(2) . 2_766 ?
P2 O28 H28A 109.5 . . ?
Na1 O1W Na1 102.97(16) 2_766 . ?
C8 N1 C6 108.1(5) . . ?
C8 N1 H1C 126.0 . . ?
C6 N1 H1C 126.0 . . ?
C8 N2 C7 109.4(6) . . ?
C8 N2 H2A 125.3 . . ?
C7 N2 H2A 125.3 . . ?
C11 N3 C9 109.3(5) . . ?
C11 N3 H3D 125.3 . . ?
C9 N3 H3D 125.3 . . ?
C11 N4 C10 108.3(5) . . ?
C11 N4 H4A 125.8 . . ?
C10 N4 H4A 125.8 . . ?
N6 C13 C12 109.3(8) . . ?
N6 C13 H13A 125.4 . . ?
C12 C13 H13A 125.4 . . ?
N6 C14 N5 102.4(7) . . ?
N6 C14 H14A 128.8 . . ?
N5 C14 H14A 128.8 . . ?
C15 N7 C16 108.2(7) . . ?
C15 N7 H7B 125.9 . . ?
C16 N7 H7B 125.9 . . ?
C15 N8 C17 109.5(7) . . ?
C15 N8 H8B 125.2 . . ?
C17 N8 H8B 125.2 . . ?
P1 C1 P2 114.1(3) . . ?
P1 C1 H1A 108.7 . . ?
P2 C1 H1A 108.7 . . ?
P1 C1 H1B 108.7 . . ?
P2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
O14 C2 O18 124.7(5) . . ?
O14 C2 C3 115.9(6) . . ?
O18 C2 C3 119.4(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O26 C4 O22 124.3(5) . . ?
O26 C4 C5 116.4(5) . . ?
O22 C4 C5 119.3(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 106.1(6) . . ?
C7 C6 H6A 126.9 . . ?
N1 C6 H6A 126.9 . . ?
N2 C7 C6 108.1(6) . . ?
N2 C7 H7A 125.9 . . ?
C6 C7 H7A 125.9 . . ?
N2 C8 N1 108.2(6) . . ?
N2 C8 H8A 125.9 . . ?
N1 C8 H8A 125.9 . . ?
C10 C9 N3 106.5(5) . . ?
C10 C9 H9A 126.7 . . ?
N3 C9 H9A 126.7 . . ?
C9 C10 N4 107.7(5) . . ?
C9 C10 H10A 126.1 . . ?
N4 C10 H10A 126.1 . . ?
N3 C11 N4 108.0(5) . . ?
N3 C11 H11A 126.0 . . ?
N4 C11 H11A 126.0 . . ?
C12 N5 C14 107.8(8) . . ?
C12 N5 H5D 126.1 . . ?
C14 N5 H5D 126.1 . . ?
N5 C12 C13 111.9(8) . . ?
N5 C12 H12A 124.1 . . ?
C13 C12 H12A 124.1 . . ?
C13 N6 C14 108.6(8) . . ?
C13 N6 H6B 125.7 . . ?
C14 N6 H6B 125.7 . . ?
N8 C15 N7 110.4(7) . . ?
N8 C15 H15A 124.8 . . ?
N7 C15 H15A 124.8 . . ?
C17 C16 N7 107.0(7) . . ?
C17 C16 H16A 126.5 . . ?
N7 C16 H16A 126.5 . . ?
C16 C17 N8 104.7(7) . . ?
C16 C17 H17A 127.6 . . ?
N8 C17 H17A 127.6 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1030527'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H84 Mo16 N16 Na4 O86 P4'
_chemical_formula_weight         3819.960

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5891(9)
_cell_length_b                   14.2538(10)
_cell_length_c                   14.8335(10)
_cell_angle_alpha                84.5250(10)
_cell_angle_beta                 83.8700(10)
_cell_angle_gamma                80.4970(10)
_cell_volume                     2602.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5545
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4316
_exptl_absorpt_correction_T_max  0.5495
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13543
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9043
_reflns_number_gt                7316
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0463P)²+4.0652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9043
_refine_ls_number_parameters     737
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.077
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.92623(4) 0.09525(4) 0.25191(3) 0.02094(12) Uani 1 1 d . . .
Mo2 Mo 0.90850(4) 0.27248(4) 0.08367(3) 0.02391(13) Uani 1 1 d . . .
Mo3 Mo 0.65174(4) 0.34378(4) -0.01666(3) 0.02501(13) Uani 1 1 d . . .
Mo4 Mo 0.42782(4) 0.26382(4) 0.08434(3) 0.02415(13) Uani 1 1 d . . .
Mo5 Mo 0.45532(4) 0.06995(4) 0.25567(3) 0.02186(12) Uani 1 1 d . . .
Mo6 Mo 0.69374(4) -0.01726(3) 0.33019(3) 0.02221(12) Uani 1 1 d . . .
Mo7 Mo 0.74652(4) 0.39917(4) 0.50073(3) 0.02257(13) Uani 1 1 d . . .
Mo8 Mo 0.52506(4) 0.49405(4) 0.60555(3) 0.02194(12) Uani 1 1 d . . .
P1 P 0.67027(11) 0.20235(10) 0.19138(9) 0.0168(3) Uani 1 1 d . . .
P2 P 0.79134(11) 0.31506(10) 0.29547(10) 0.0186(3) Uani 1 1 d . . .
Na1 Na 0.7776(2) 0.14378(18) 0.47834(17) 0.0336(6) Uani 1 1 d . . .
Na2 Na 0.4072(4) 0.3215(3) 0.7553(3) 0.1090(17) Uani 1 1 d . . .
C1 C 0.6618(4) 0.2905(4) 0.2723(4) 0.0196(12) Uani 1 1 d . . .
H1A H 0.6195 0.3493 0.2492 0.024 Uiso 1 1 calc R . .
H1B H 0.6240 0.2686 0.3288 0.024 Uiso 1 1 calc R . .
C2 C 0.5266(5) 0.1428(4) 0.4362(4) 0.0214(12) Uani 1 1 d . . .
C3 C 0.4913(5) 0.1945(4) 0.5216(4) 0.0259(13) Uani 1 1 d . . .
H3A H 0.5042 0.1491 0.5738 0.031 Uiso 1 1 calc R . .
H3B H 0.4140 0.2161 0.5235 0.031 Uiso 1 1 calc R . .
C4 C 0.5463(5) 0.2796(4) 0.5314(4) 0.0238(13) Uani 1 1 d . . .
C5 C 0.3020(6) -0.0251(6) -0.0205(6) 0.053(2) Uani 1 1 d . . .
H5A H 0.3577 -0.0544 -0.0596 0.064 Uiso 1 1 calc R . .
C6 C 0.1457(6) 0.0336(7) 0.0322(6) 0.061(2) Uani 1 1 d . . .
H6A H 0.0713 0.0536 0.0385 0.073 Uiso 1 1 calc R . .
C7 C 0.2145(8) 0.0381(9) 0.0921(7) 0.095(4) Uani 1 1 d . . .
H7A H 0.1977 0.0630 0.1485 0.113 Uiso 1 1 calc R . .
C8 C 0.9273(7) 0.1936(5) 0.7946(5) 0.0488(19) Uani 1 1 d . . .
H8A H 0.8764 0.1871 0.8441 0.059 Uiso 1 1 calc R . .
C9 C 1.0742(6) 0.2230(6) 0.7098(6) 0.057(2) Uani 1 1 d . . .
H9A H 1.1415 0.2407 0.6915 0.068 Uiso 1 1 calc R . .
C10 C 1.0096(7) 0.1912(6) 0.6585(6) 0.054(2) Uani 1 1 d . . .
H10A H 1.0243 0.1825 0.5969 0.065 Uiso 1 1 calc R . .
C11 C 0.8891(10) 0.5478(9) -0.1697(8) 0.104(3) Uani 1 1 d DU . .
H11A H 0.8695 0.5791 -0.1167 0.125 Uiso 1 1 calc R . .
C12 C 0.9857(9) 0.4883(7) -0.2884(7) 0.084(3) Uani 1 1 d D . .
H12A H 1.0462 0.4727 -0.3290 0.101 Uiso 1 1 calc R . .
C13 C 0.8834(13) 0.4607(8) -0.2873(8) 0.109(5) Uani 1 1 d D . .
H13A H 0.8581 0.4253 -0.3275 0.131 Uiso 1 1 calc R . .
C14 C 1.0903(8) 0.3206(8) 0.4341(8) 0.082(3) Uani 1 1 d . A .
H14A H 1.0422 0.3621 0.4695 0.098 Uiso 1 1 calc R . .
C15A C 1.1586(13) 0.2026(15) 0.3676(18) 0.038(7) Uani 0.35(2) 1 d PD A 1
H15A H 1.1634 0.1453 0.3412 0.046 Uiso 0.35(2) 1 calc PR A 1
C16A C 1.2406(13) 0.2346(12) 0.3933(15) 0.030(5) Uani 0.35(2) 1 d PDU A 1
H16A H 1.3131 0.2074 0.3885 0.036 Uiso 0.35(2) 1 calc PR A 1
C16B C 1.2390(11) 0.2650(12) 0.3544(13) 0.069(5) Uani 0.65(2) 1 d PDU A 2
H16B H 1.3124 0.2486 0.3369 0.082 Uiso 0.65(2) 1 calc PR A 2
C15B C 1.1603(16) 0.2463(17) 0.3114(17) 0.105(6) Uani 0.65(2) 1 d PDU A 2
H15B H 1.1615 0.2285 0.2526 0.127 Uiso 0.65(2) 1 calc PR A 2
O1 O 1.0292(3) 0.0620(3) 0.3193(3) 0.0327(10) Uani 1 1 d . . .
O2 O 0.9428(3) 0.0093(3) 0.1770(3) 0.0292(10) Uani 1 1 d . . .
O3 O 0.8593(3) 0.2251(3) 0.3342(3) 0.0227(9) Uani 1 1 d . . .
O4 O 0.9853(3) 0.1944(3) 0.1754(3) 0.0257(9) Uani 1 1 d . . .
O5 O 0.8068(3) 0.0566(3) 0.3283(3) 0.0238(9) Uani 1 1 d . . .
O6 O 0.7904(3) 0.1758(3) 0.1606(2) 0.0198(8) Uani 1 1 d . . .
O7 O 0.9932(3) 0.3549(3) 0.0553(3) 0.0379(11) Uani 1 1 d . . .
O8 O 0.9375(3) 0.1975(3) -0.0013(3) 0.0332(10) Uani 1 1 d . . .
O9 O 0.7756(3) 0.3425(3) 0.0436(3) 0.0294(10) Uani 1 1 d . . .
O10 O 0.8448(3) 0.3570(3) 0.2074(3) 0.0235(9) Uani 1 1 d . . .
O11 O 0.6602(4) 0.4311(3) -0.1020(3) 0.0420(12) Uani 1 1 d . . .
O12 O 0.6845(4) 0.2432(3) -0.0735(3) 0.0385(11) Uani 1 1 d . . .
O13 O 0.4967(3) 0.3553(3) 0.0028(3) 0.0272(9) Uani 1 1 d . . .
O14 O 0.6073(3) 0.2479(3) 0.1118(2) 0.0222(9) Uani 1 1 d . . .
O15 O 0.5983(4) 0.4749(3) 0.0805(3) 0.0379(11) Uani 1 1 d . . .
O16 O 0.4549(3) 0.1697(3) 0.0189(3) 0.0344(10) Uani 1 1 d . . .
O17 O 0.4215(3) 0.3869(3) 0.1850(3) 0.0331(10) Uani 1 1 d . . .
O18 O 0.2966(3) 0.3086(3) 0.0704(3) 0.0410(12) Uani 1 1 d . . .
O19 O 0.4176(3) 0.1976(3) 0.2016(3) 0.0245(9) Uani 1 1 d . . .
O20 O 0.3283(3) 0.0484(3) 0.2964(3) 0.0348(11) Uani 1 1 d . . .
O21 O 0.4819(3) 0.0128(3) 0.1575(3) 0.0317(10) Uani 1 1 d . . .
O22 O 0.5423(3) -0.0211(3) 0.3294(3) 0.0246(9) Uani 1 1 d . . .
O23 O 0.6246(3) 0.1144(3) 0.2334(2) 0.0201(8) Uani 1 1 d . . .
O24 O 0.4587(3) 0.1537(3) 0.3769(3) 0.0241(9) Uani 1 1 d . . .
O25 O 0.6188(3) 0.0946(3) 0.4284(3) 0.0260(9) Uani 1 1 d . . .
O26 O 0.7234(3) -0.0996(3) 0.4175(3) 0.0336(10) Uani 1 1 d . . .
O27 O 0.7376(3) -0.0767(3) 0.2353(3) 0.0321(10) Uani 1 1 d . . .
O28 O 0.7676(3) 0.3913(3) 0.3637(3) 0.0234(9) Uani 1 1 d . . .
O29 O 0.8195(4) 0.4900(3) 0.4923(3) 0.0377(11) Uani 1 1 d . . .
O30 O 0.8394(3) 0.3001(3) 0.5249(3) 0.0331(10) Uani 1 1 d . . .
O31 O 0.6393(3) 0.2829(3) 0.4918(3) 0.0239(9) Uani 1 1 d . . .
O32 O 0.6691(3) 0.4169(3) 0.6165(3) 0.0288(10) Uani 1 1 d . . .
O33 O 0.4668(3) 0.4668(3) 0.7113(3) 0.0320(10) Uani 1 1 d . . .
O34 O 0.5588(3) 0.6033(3) 0.6154(3) 0.0324(10) Uani 1 1 d . . .
O35 O 0.4049(3) 0.5226(3) 0.5339(3) 0.0237(9) Uani 1 1 d . . .
O36 O 0.4944(3) 0.3395(3) 0.5826(3) 0.0248(9) Uani 1 1 d . . .
N1 N 0.3135(5) 0.0000(5) 0.0568(4) 0.0492(17) Uani 1 1 d . . .
H1C H 0.3730 -0.0060 0.0820 0.059 Uiso 1 1 calc R . .
N2 N 0.2025(5) -0.0044(5) -0.0372(4) 0.0502(17) Uani 1 1 d . . .
H2A H 0.1774 -0.0141 -0.0867 0.060 Uiso 1 1 calc R . .
N3 N 1.0207(6) 0.2243(5) 0.7953(5) 0.0573(18) Uani 1 1 d . . .
H3C H 1.0443 0.2422 0.8422 0.069 Uiso 1 1 calc R . .
N4 N 0.9197(5) 0.1739(5) 0.7103(4) 0.0491(16) Uani 1 1 d . . .
H4A H 0.8659 0.1533 0.6917 0.059 Uiso 1 1 calc R . .
N5 N 0.9769(8) 0.5406(7) -0.2197(7) 0.101(3) Uani 1 1 d U . .
H5B H 1.0289 0.5690 -0.2090 0.121 Uiso 1 1 calc R . .
N6 N 0.8325(7) 0.4994(9) -0.2125(8) 0.121(4) Uani 1 1 d . . .
H6B H 0.7669 0.4930 -0.1936 0.145 Uiso 1 1 calc R . .
N7 N 1.0679(5) 0.2619(4) 0.3837(5) 0.087(3) Uani 1 1 d U . .
H7B H 1.0064 0.2607 0.3639 0.105 Uiso 0.35(2) 1 calc PR A 1
H7C H 1.0105 0.2356 0.3895 0.105 Uiso 0.65(2) 1 calc PR A 2
N8 N 1.1982(5) 0.3102(4) 0.4258(5) 0.115(3) Uani 1 1 d RDU . .
H8B H 1.2343 0.3514 0.4412 0.138 Uiso 0.35(2) 1 calc PR A 1
H8C H 1.2359 0.3306 0.4626 0.138 Uiso 0.65(2) 1 calc PR A 2
O1W O 0.7333(4) 0.1276(4) 0.6492(3) 0.0482(13) Uani 1 1 d . . .
O2W O 0.6454(5) -0.2005(4) 0.1451(4) 0.0676(17) Uani 1 1 d . . .
O3W O 0.6066(5) 0.2666(4) -0.2479(4) 0.0653(16) Uani 1 1 d . . .
O4W O 1.1450(5) 0.3009(5) -0.0899(4) 0.081(2) Uani 1 1 d . . .
O5W O 0.2692(6) 0.3591(6) 0.6592(7) 0.131(4) Uani 1 1 d . . .
O6W O 0.7504(5) 0.5481(5) 0.1618(5) 0.0783(19) Uani 1 1 d . . .
O7W O 0.8437(10) -0.0181(8) 0.5305(7) 0.055(3) Uani 0.50 1 d P . .
O8W O 0.9281(14) 0.0400(15) 0.5169(9) 0.131(8) Uani 0.50 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 1.700(4) . ?
Mo1 O2 1.705(4) . ?
Mo1 O5 1.907(4) . ?
Mo1 O4 1.923(4) . ?
Mo1 O3 2.307(4) . ?
Mo1 O6 2.372(4) . ?
Mo2 O8 1.702(4) . ?
Mo2 O7 1.709(4) . ?
Mo2 O4 1.913(4) . ?
Mo2 O9 1.922(4) . ?
Mo2 O10 2.291(4) . ?
Mo2 O6 2.330(4) . ?
Mo3 O11 1.697(4) . ?
Mo3 O12 1.702(4) . ?
Mo3 O9 1.875(4) . ?
Mo3 O13 1.925(4) . ?
Mo3 O14 2.310(4) . ?
Mo3 O15 2.433(5) . ?
Mo4 O18 1.696(4) . ?
Mo4 O16 1.699(4) . ?
Mo4 O19 1.900(4) . ?
Mo4 O13 1.939(4) . ?
Mo4 O14 2.310(4) . ?
Mo4 O17 2.396(4) . ?
Mo5 O21 1.711(4) . ?
Mo5 O20 1.713(4) . ?
Mo5 O22 1.896(4) . ?
Mo5 O19 1.923(4) . ?
Mo5 O24 2.259(4) . ?
Mo5 O23 2.304(4) . ?
Mo6 O26 1.692(4) . ?
Mo6 O27 1.706(4) . ?
Mo6 O5 1.902(4) . ?
Mo6 O22 1.918(4) . ?
Mo6 O25 2.282(4) . ?
Mo6 O23 2.357(4) . ?
Mo6 Na1 3.671(2) . ?
Mo7 O29 1.695(4) . ?
Mo7 O30 1.714(4) . ?
Mo7 O32 1.900(4) . ?
Mo7 O28 2.033(4) . ?
Mo7 O35 2.130(4) 2_666 ?
Mo7 O31 2.325(4) . ?
Mo7 Mo8 3.2015(7) . ?
Mo7 Na1 3.640(3) . ?
Mo8 O33 1.697(4) . ?
Mo8 O34 1.703(4) . ?
Mo8 O35 1.908(4) . ?
Mo8 O32 1.973(4) . ?
Mo8 O35 2.180(4) 2_666 ?
Mo8 O36 2.359(4) . ?
Mo8 Na2 3.556(4) . ?
P1 O23 1.517(4) . ?
P1 O14 1.526(4) . ?
P1 O6 1.528(4) . ?
P1 C1 1.802(5) . ?
P2 O3 1.519(4) . ?
P2 O10 1.521(4) . ?
P2 O28 1.527(4) . ?
P2 C1 1.797(5) . ?
Na1 O8W 2.291(13) . ?
Na1 O7W 2.403(11) . ?
Na1 O31 2.422(5) . ?
Na1 O25 2.433(4) . ?
Na1 O1W 2.534(5) . ?
Na1 O3 2.535(5) . ?
Na1 O5 2.614(5) . ?
Na1 O30 2.651(5) . ?
Na2 O2W 2.297(7) 2_656 ?
Na2 O5W 2.326(9) . ?
Na2 O33 2.331(6) . ?
Na2 O3W 2.500(8) 1_556 ?
Na2 O36 2.683(6) . ?
Na2 O6W 2.757(9) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O25 1.247(7) . ?
C2 O24 1.273(7) . ?
C2 C3 1.515(8) . ?
C3 C4 1.518(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O36 1.252(7) . ?
C4 O31 1.258(7) . ?
C5 N1 1.263(9) . ?
C5 N2 1.285(9) . ?
C5 H5A 0.9300 . ?
C6 N2 1.299(9) . ?
C6 C7 1.318(12) . ?
C6 H6A 0.9300 . ?
C7 N1 1.347(10) . ?
C7 H7A 0.9300 . ?
C8 N3 1.322(10) . ?
C8 N4 1.325(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.328(11) . ?
C9 N3 1.371(10) . ?
C9 H9A 0.9300 . ?
C10 N4 1.343(10) . ?
C10 H10A 0.9300 . ?
C11 N5 1.259(13) . ?
C11 N6 1.316(13) . ?
C11 H11A 0.9300 . ?
C12 N5 1.303(12) . ?
C12 C13 1.405(15) . ?
C12 H12A 0.9300 . ?
C13 N6 1.340(14) . ?
C13 H13A 0.9300 . ?
C14 N7 1.258(12) . ?
C14 N8 1.336(11) . ?
C14 H14A 0.9300 . ?
C15A C16A 1.300(10) . ?
C15A N7 1.318(19) . ?
C15A H15A 0.9300 . ?
C16A N8 1.237(16) . ?
C16A H16A 0.9300 . ?
C16B N8 1.306(14) . ?
C16B C15B 1.308(10) . ?
C16B H16B 0.9300 . ?
C15B N7 1.50(2) . ?
C15B H15B 0.9300 . ?
O35 Mo7 2.130(4) 2_666 ?
O35 Mo8 2.180(4) 2_666 ?
N1 H1C 0.8600 . ?
N2 H2A 0.8600 . ?
N3 H3C 0.8600 . ?
N4 H4A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 H6B 0.8600 . ?
N7 H7B 0.8600 . ?
N7 H7C 0.8600 . ?
N8 H8B 0.8600 . ?
N8 H8C 0.8600 . ?
O2W Na2 2.297(7) 2_656 ?
O3W Na2 2.500(8) 1_554 ?
O6W Na2 2.757(9) 2_666 ?
O7W O8W 1.44(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
O1 Mo1 O2 104.7(2) . . ?
O1 Mo1 O5 101.78(19) . . ?
O2 Mo1 O5 98.56(18) . . ?
O1 Mo1 O4 98.59(19) . . ?
O2 Mo1 O4 99.61(19) . . ?
O5 Mo1 O4 148.15(16) . . ?
O1 Mo1 O3 91.27(17) . . ?
O2 Mo1 O3 163.85(16) . . ?
O5 Mo1 O3 75.70(15) . . ?
O4 Mo1 O3 79.64(15) . . ?
O1 Mo1 O6 167.45(18) . . ?
O2 Mo1 O6 85.22(16) . . ?
O5 Mo1 O6 83.90(14) . . ?
O4 Mo1 O6 71.84(14) . . ?
O3 Mo1 O6 79.20(13) . . ?
O8 Mo2 O7 104.2(2) . . ?
O8 Mo2 O4 98.69(19) . . ?
O7 Mo2 O4 99.67(19) . . ?
O8 Mo2 O9 97.55(19) . . ?
O7 Mo2 O9 100.7(2) . . ?
O4 Mo2 O9 149.91(17) . . ?
O8 Mo2 O10 169.41(18) . . ?
O7 Mo2 O10 86.39(18) . . ?
O4 Mo2 O10 80.09(16) . . ?
O9 Mo2 O10 79.32(16) . . ?
O8 Mo2 O6 90.51(17) . . ?
O7 Mo2 O6 164.59(17) . . ?
O4 Mo2 O6 73.01(14) . . ?
O9 Mo2 O6 81.70(15) . . ?
O10 Mo2 O6 79.05(13) . . ?
O11 Mo3 O12 102.1(2) . . ?
O11 Mo3 O9 103.8(2) . . ?
O12 Mo3 O9 102.2(2) . . ?
O11 Mo3 O13 98.57(19) . . ?
O12 Mo3 O13 101.9(2) . . ?
O9 Mo3 O13 142.57(17) . . ?
O11 Mo3 O14 167.28(18) . . ?
O12 Mo3 O14 87.86(18) . . ?
O9 Mo3 O14 81.38(15) . . ?
O13 Mo3 O14 71.36(14) . . ?
O11 Mo3 O15 84.8(2) . . ?
O12 Mo3 O15 173.00(19) . . ?
O9 Mo3 O15 77.07(17) . . ?
O13 Mo3 O15 75.55(16) . . ?
O14 Mo3 O15 85.15(14) . . ?
O18 Mo4 O16 103.8(2) . . ?
O18 Mo4 O19 102.3(2) . . ?
O16 Mo4 O19 99.81(19) . . ?
O18 Mo4 O13 99.07(19) . . ?
O16 Mo4 O13 98.69(19) . . ?
O19 Mo4 O13 147.38(16) . . ?
O18 Mo4 O14 163.36(19) . . ?
O16 Mo4 O14 91.22(17) . . ?
O19 Mo4 O14 81.82(15) . . ?
O13 Mo4 O14 71.14(14) . . ?
O18 Mo4 O17 86.43(19) . . ?
O16 Mo4 O17 169.73(17) . . ?
O19 Mo4 O17 76.69(16) . . ?
O13 Mo4 O17 80.36(16) . . ?
O14 Mo4 O17 78.77(14) . . ?
O21 Mo5 O20 103.8(2) . . ?
O21 Mo5 O22 97.53(19) . . ?
O20 Mo5 O22 101.12(19) . . ?
O21 Mo5 O19 97.92(19) . . ?
O20 Mo5 O19 98.86(19) . . ?
O22 Mo5 O19 150.95(16) . . ?
O21 Mo5 O24 166.84(17) . . ?
O20 Mo5 O24 89.33(18) . . ?
O22 Mo5 O24 79.38(16) . . ?
O19 Mo5 O24 79.99(15) . . ?
O21 Mo5 O23 89.68(17) . . ?
O20 Mo5 O23 166.40(18) . . ?
O22 Mo5 O23 75.09(14) . . ?
O19 Mo5 O23 80.55(14) . . ?
O24 Mo5 O23 77.16(14) . . ?
O26 Mo6 O27 104.2(2) . . ?
O26 Mo6 O5 101.15(18) . . ?
O27 Mo6 O5 99.31(19) . . ?
O26 Mo6 O22 100.05(18) . . ?
O27 Mo6 O22 97.64(18) . . ?
O5 Mo6 O22 148.57(16) . . ?
O26 Mo6 O25 91.39(18) . . ?
O27 Mo6 O25 164.34(18) . . ?
O5 Mo6 O25 78.40(15) . . ?
O22 Mo6 O25 78.16(15) . . ?
O26 Mo6 O23 167.14(18) . . ?
O27 Mo6 O23 87.79(17) . . ?
O5 Mo6 O23 80.99(14) . . ?
O22 Mo6 O23 73.41(14) . . ?
O25 Mo6 O23 76.54(13) . . ?
O26 Mo6 Na1 83.01(15) . . ?
O27 Mo6 Na1 141.60(15) . . ?
O5 Mo6 Na1 42.72(12) . . ?
O22 Mo6 Na1 118.49(13) . . ?
O25 Mo6 Na1 40.38(10) . . ?
O23 Mo6 Na1 90.38(10) . . ?
O29 Mo7 O30 103.6(2) . . ?
O29 Mo7 O32 100.05(19) . . ?
O30 Mo7 O32 101.51(19) . . ?
O29 Mo7 O28 91.05(18) . . ?
O30 Mo7 O28 95.23(18) . . ?
O32 Mo7 O28 157.04(16) . . ?
O29 Mo7 O35 99.30(19) . 2_666 ?
O30 Mo7 O35 156.86(18) . 2_666 ?
O32 Mo7 O35 77.55(16) . 2_666 ?
O28 Mo7 O35 80.87(15) . 2_666 ?
O29 Mo7 O31 171.86(18) . . ?
O30 Mo7 O31 81.29(17) . . ?
O32 Mo7 O31 85.16(16) . . ?
O28 Mo7 O31 81.95(14) . . ?
O35 Mo7 O31 75.59(14) 2_666 . ?
O29 Mo7 Mo8 100.94(15) . . ?
O30 Mo7 Mo8 133.48(14) . . ?
O32 Mo7 Mo8 34.99(12) . . ?
O28 Mo7 Mo8 123.26(11) . . ?
O35 Mo7 Mo8 42.62(10) 2_666 . ?
O31 Mo7 Mo8 79.70(10) . . ?
O29 Mo7 Na1 141.31(16) . . ?
O30 Mo7 Na1 42.77(15) . . ?
O32 Mo7 Na1 104.81(13) . . ?
O28 Mo7 Na1 77.21(12) . . ?
O35 Mo7 Na1 114.61(11) 2_666 . ?
O31 Mo7 Na1 40.93(10) . . ?
Mo8 Mo7 Na1 116.43(4) . . ?
O33 Mo8 O34 102.3(2) . . ?
O33 Mo8 O35 103.15(19) . . ?
O34 Mo8 O35 103.32(19) . . ?
O33 Mo8 O32 98.77(19) . . ?
O34 Mo8 O32 98.31(19) . . ?
O35 Mo8 O32 144.91(16) . . ?
O33 Mo8 O35 160.06(18) . 2_666 ?
O34 Mo8 O35 97.38(18) . 2_666 ?
O35 Mo8 O35 75.19(17) . 2_666 ?
O32 Mo8 O35 74.90(15) . 2_666 ?
O33 Mo8 O36 82.26(17) . . ?
O34 Mo8 O36 174.33(17) . . ?
O35 Mo8 O36 78.68(15) . . ?
O32 Mo8 O36 77.51(15) . . ?
O35 Mo8 O36 77.91(14) 2_666 . ?
O33 Mo8 Mo7 130.51(15) . . ?
O34 Mo8 Mo7 98.48(15) . . ?
O35 Mo8 Mo7 114.98(11) . . ?
O32 Mo8 Mo7 33.51(12) . . ?
O35 Mo8 Mo7 41.44(10) 2_666 . ?
O36 Mo8 Mo7 75.92(9) . . ?
O33 Mo8 Na2 33.27(17) . . ?
O34 Mo8 Na2 135.47(17) . . ?
O35 Mo8 Na2 93.83(14) . . ?
O32 Mo8 Na2 89.65(15) . . ?
O35 Mo8 Na2 126.86(14) 2_666 . ?
O36 Mo8 Na2 48.99(13) . . ?
Mo7 Mo8 Na2 111.00(9) . . ?
O23 P1 O14 110.0(2) . . ?
O23 P1 O6 110.1(2) . . ?
O14 P1 O6 110.9(2) . . ?
O23 P1 C1 111.8(2) . . ?
O14 P1 C1 108.0(2) . . ?
O6 P1 C1 106.1(2) . . ?
O3 P2 O10 112.5(2) . . ?
O3 P2 O28 111.3(2) . . ?
O10 P2 O28 108.8(2) . . ?
O3 P2 C1 110.5(2) . . ?
O10 P2 C1 107.7(2) . . ?
O28 P2 C1 105.9(2) . . ?
O8W Na1 O7W 35.6(6) . . ?
O8W Na1 O31 155.7(5) . . ?
O7W Na1 O31 148.4(3) . . ?
O8W Na1 O25 123.9(7) . . ?
O7W Na1 O25 90.7(3) . . ?
O31 Na1 O25 75.91(15) . . ?
O8W Na1 O1W 81.0(4) . . ?
O7W Na1 O1W 72.7(3) . . ?
O31 Na1 O1W 81.58(17) . . ?
O25 Na1 O1W 100.39(17) . . ?
O8W Na1 O3 98.8(4) . . ?
O7W Na1 O3 122.3(3) . . ?
O31 Na1 O3 88.87(15) . . ?
O25 Na1 O3 102.64(15) . . ?
O1W Na1 O3 152.07(17) . . ?
O8W Na1 O5 84.2(5) . . ?
O7W Na1 O5 77.4(3) . . ?
O31 Na1 O5 119.25(15) . . ?
O25 Na1 O5 63.52(14) . . ?
O1W Na1 O5 145.83(18) . . ?
O3 Na1 O5 60.78(13) . . ?
O8W Na1 O30 96.7(6) . . ?
O7W Na1 O30 126.7(3) . . ?
O31 Na1 O30 63.38(14) . . ?
O25 Na1 O30 139.00(16) . . ?
O1W Na1 O30 79.15(16) . . ?
O3 Na1 O30 73.11(14) . . ?
O5 Na1 O30 133.35(16) . . ?
O8W Na1 Mo7 122.7(6) . . ?
O7W Na1 Mo7 150.7(3) . . ?
O31 Na1 Mo7 38.98(10) . . ?
O25 Na1 Mo7 113.22(12) . . ?
O1W Na1 Mo7 85.96(13) . . ?
O3 Na1 Mo7 70.56(10) . . ?
O5 Na1 Mo7 127.64(12) . . ?
O30 Na1 Mo7 26.04(9) . . ?
O8W Na1 Mo6 94.4(6) . . ?
O7W Na1 Mo6 71.2(3) . . ?
O31 Na1 Mo6 109.11(12) . . ?
O25 Na1 Mo6 37.42(10) . . ?
O1W Na1 Mo6 121.54(14) . . ?
O3 Na1 Mo6 86.39(11) . . ?
O5 Na1 Mo6 29.58(9) . . ?
O30 Na1 Mo6 157.92(13) . . ?
Mo7 Na1 Mo6 138.08(7) . . ?
O2W Na2 O5W 104.2(3) 2_656 . ?
O2W Na2 O33 156.5(3) 2_656 . ?
O5W Na2 O33 91.1(3) . . ?
O2W Na2 O3W 97.1(3) 2_656 1_556 ?
O5W Na2 O3W 141.3(4) . 1_556 ?
O33 Na2 O3W 80.9(2) . 1_556 ?
O2W Na2 O36 136.7(3) 2_656 . ?
O5W Na2 O36 70.9(3) . . ?
O33 Na2 O36 65.12(16) . . ?
O3W Na2 O36 71.4(2) 1_556 . ?
O2W Na2 O6W 90.5(3) 2_656 2_666 ?
O5W Na2 O6W 73.1(3) . 2_666 ?
O33 Na2 O6W 76.7(2) . 2_666 ?
O3W Na2 O6W 139.3(3) 1_556 2_666 ?
O36 Na2 O6W 125.9(2) . 2_666 ?
O2W Na2 Mo8 172.2(3) 2_656 . ?
O5W Na2 Mo8 82.6(2) . . ?
O33 Na2 Mo8 23.55(11) . . ?
O3W Na2 Mo8 75.10(17) 1_556 . ?
O36 Na2 Mo8 41.57(10) . . ?
O6W Na2 Mo8 95.24(18) 2_666 . ?
P2 C1 P1 113.6(3) . . ?
P2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
P2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
O25 C2 O24 125.1(5) . . ?
O25 C2 C3 118.6(5) . . ?
O24 C2 C3 116.3(5) . . ?
C2 C3 C4 116.1(5) . . ?
C2 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
O36 C4 O31 125.7(6) . . ?
O36 C4 C3 115.2(5) . . ?
O31 C4 C3 119.1(5) . . ?
N1 C5 N2 110.2(7) . . ?
N1 C5 H5A 124.9 . . ?
N2 C5 H5A 124.9 . . ?
N2 C6 C7 106.3(7) . . ?
N2 C6 H6A 126.9 . . ?
C7 C6 H6A 126.9 . . ?
C6 C7 N1 107.6(7) . . ?
C6 C7 H7A 126.2 . . ?
N1 C7 H7A 126.2 . . ?
N3 C8 N4 107.3(7) . . ?
N3 C8 H8A 126.3 . . ?
N4 C8 H8A 126.3 . . ?
C10 C9 N3 105.6(7) . . ?
C10 C9 H9A 127.2 . . ?
N3 C9 H9A 127.2 . . ?
C9 C10 N4 108.9(8) . . ?
C9 C10 H10A 125.6 . . ?
N4 C10 H10A 125.6 . . ?
N5 C11 N6 101.2(10) . . ?
N5 C11 H11A 129.4 . . ?
N6 C11 H11A 129.4 . . ?
N5 C12 C13 104.6(9) . . ?
N5 C12 H12A 127.7 . . ?
C13 C12 H12A 127.7 . . ?
N6 C13 C12 100.9(8) . . ?
N6 C13 H13A 129.5 . . ?
C12 C13 H13A 129.5 . . ?
N7 C14 N8 104.9(9) . . ?
N7 C14 H14A 127.6 . . ?
N8 C14 H14A 127.6 . . ?
C16A C15A N7 111.3(15) . . ?
C16A C15A H15A 124.3 . . ?
N7 C15A H15A 124.3 . . ?
N8 C16A C15A 102.9(15) . . ?
N8 C16A H16A 128.5 . . ?
C15A C16A H16A 128.5 . . ?
N8 C16B C15B 109.3(13) . . ?
N8 C16B H16B 125.3 . . ?
C15B C16B H16B 125.3 . . ?
C16B C15B N7 100.3(14) . . ?
C16B C15B H15B 129.9 . . ?
N7 C15B H15B 129.9 . . ?
P2 O3 Mo1 123.7(2) . . ?
P2 O3 Na1 116.1(2) . . ?
Mo1 O3 Na1 100.77(15) . . ?
Mo2 O4 Mo1 123.17(19) . . ?
Mo6 O5 Mo1 141.8(2) . . ?
Mo6 O5 Na1 107.70(17) . . ?
Mo1 O5 Na1 110.32(17) . . ?
P1 O6 Mo2 128.7(2) . . ?
P1 O6 Mo1 126.3(2) . . ?
Mo2 O6 Mo1 91.73(12) . . ?
Mo3 O9 Mo2 148.4(2) . . ?
P2 O10 Mo2 124.3(2) . . ?
Mo3 O13 Mo4 121.13(19) . . ?
P1 O14 Mo4 133.3(2) . . ?
P1 O14 Mo3 132.8(2) . . ?
Mo4 O14 Mo3 93.50(13) . . ?
Mo4 O19 Mo5 138.1(2) . . ?
Mo5 O22 Mo6 120.76(19) . . ?
P1 O23 Mo5 135.4(2) . . ?
P1 O23 Mo6 132.8(2) . . ?
Mo5 O23 Mo6 90.67(13) . . ?
C2 O24 Mo5 129.9(4) . . ?
C2 O25 Mo6 131.0(4) . . ?
C2 O25 Na1 123.4(4) . . ?
Mo6 O25 Na1 102.20(16) . . ?
P2 O28 Mo7 138.7(2) . . ?
Mo7 O30 Na1 111.19(19) . . ?
C4 O31 Mo7 126.7(4) . . ?
C4 O31 Na1 123.2(4) . . ?
Mo7 O31 Na1 100.10(15) . . ?
Mo7 O32 Mo8 111.51(19) . . ?
Mo8 O33 Na2 123.2(3) . . ?
Mo8 O35 Mo7 153.7(2) . 2_666 ?
Mo8 O35 Mo8 104.81(17) . 2_666 ?
Mo7 O35 Mo8 95.94(15) 2_666 2_666 ?
C4 O36 Mo8 130.0(4) . . ?
C4 O36 Na2 131.8(4) . . ?
Mo8 O36 Na2 89.43(16) . . ?
C5 N1 C7 106.6(7) . . ?
C5 N1 H1C 126.7 . . ?
C7 N1 H1C 126.7 . . ?
C5 N2 C6 109.3(6) . . ?
C5 N2 H2A 125.4 . . ?
C6 N2 H2A 125.4 . . ?
C8 N3 C9 109.4(7) . . ?
C8 N3 H3C 125.3 . . ?
C9 N3 H3C 125.3 . . ?
C8 N4 C10 108.8(7) . . ?
C8 N4 H4A 125.6 . . ?
C10 N4 H4A 125.6 . . ?
C11 N5 C12 117.3(10) . . ?
C11 N5 H5B 121.4 . . ?
C12 N5 H5B 121.4 . . ?
C11 N6 C13 115.8(9) . . ?
C11 N6 H6B 122.1 . . ?
C13 N6 H6B 122.1 . . ?
C14 N7 C15A 105.4(9) . . ?
C14 N7 C15B 107.0(9) . . ?
C15A N7 C15B 40.6(11) . . ?
C14 N7 H7B 127.3 . . ?
C15A N7 H7B 127.3 . . ?
C15B N7 H7B 112.7 . . ?
C14 N7 H7C 126.5 . . ?
C15A N7 H7C 114.5 . . ?
C15B N7 H7C 126.5 . . ?
H7B N7 H7C 33.6 . . ?
C16A N8 C16B 31.2(10) . . ?
C16A N8 C14 112.5(10) . . ?
C16B N8 C14 111.1(9) . . ?
C16A N8 H8B 123.8 . . ?
C16B N8 H8B 116.4 . . ?
C14 N8 H8B 123.8 . . ?
C16A N8 H8C 114.7 . . ?
C16B N8 H8C 124.4 . . ?
C14 N8 H8C 124.4 . . ?
H8B N8 H8C 27.7 . . ?
O8W O7W Na1 68.0(7) . . ?
O7W O8W Na1 76.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.133
