# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1429061'
#Added by publCIF



_audit_update_record             
;
2015-12-30 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;


_cell_special_details            ?
#Added by publCIF




_symmetry_space_group_name_hall  '-P 1'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H60 Fe2 N8 Na2 O88 Sb2 W20'
_chemical_formula_weight         5802.59

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'
Fe Fe 0.3463 0.8444 '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'
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'
Sb Sb -0.5866 1.5461 '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'

_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                   13.017(5)
_cell_length_b                   13.539(5)
_cell_length_c                   17.702(5)
_cell_angle_alpha                68.517(5)
_cell_angle_beta                 79.923(5)
_cell_angle_gamma                62.222(5)
_cell_volume                     2568.4(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    191(2)
_cell_measurement_reflns_used    4052
_cell_measurement_theta_min      4.977
_cell_measurement_theta_max      56.393

_exptl_crystal_description       block
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2492
_exptl_absorpt_coefficient_mu    23.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_T_max  0.098
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was
0.0956 before and 0.0271 after correction. The Ratio of minimum to maximum
apparent transmission is 0.3502. The Lambda/2 correction factor = 0.0015.
;


_exptl_special_details           ?

_diffrn_ambient_temperature      191(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_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            12735
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8884
_reflns_number_gt                6990
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXS97

_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 >
2σ(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.

For the final refinement, based on the calculation results, elemental analysis
and TG analysis, 2 H2O were directly added in the final molecular formula.
Anisotropic thermal parameters were used to refine all non-hydrogen atoms,
with the exception for some oxygen atoms. Those hydrogen atoms attached to
lattice water molecules were not located. During the refinement, the command
'OMIT' was used to omit some reflections which have a θ over 25 degree. The
restraint command 'SIMU' and 'FLAT' were used to restrain C and N atoms on
imidazole. The restraint command 'ISOR' was used to restrain O atom and N atom
with NPD problem. The C-C and C-N bond lengths of imidazole were also fixed
with restraint command "DFIX". Furthermore, the restraint command 'DAMP' was
used to prvent the Low Bond Precision on C-C Bonds. All these restrained
refinement led to high restraint value of 155.
;

_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)+(0.1006P)²+63.8369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8884
_refine_ls_number_parameters     586
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.001

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
O1 O 0.3781(8) 0.7336(10) 0.5431(8) 0.044(3) Uani 1 1 d . . .
O2 O 0.9826(9) 0.4639(9) 0.7202(7) 0.035(3) Uani 1 1 d U . .
O3 O -0.0241(9) 1.1967(10) 0.2679(8) 0.044(3) Uani 1 1 d . . .
O4 O 0.8916(8) 0.6770(9) 0.7466(6) 0.028(3) Uani 1 1 d . . .
O5 O 0.8790(8) 0.8487(9) 0.6113(7) 0.033(3) Uani 1 1 d . . .
O6 O 0.5861(8) 0.7107(8) 0.5848(6) 0.022(2) Uani 1 1 d . . .
O7 O 0.6463(9) 0.5184(10) 0.9581(7) 0.040(3) Uani 1 1 d . . .
O8 O 0.8461(8) 0.6698(9) 0.6083(6) 0.026(3) Uani 1 1 d . . .
O9 O 0.3698(8) 0.9144(9) 0.4030(6) 0.028(3) Uani 1 1 d . . .
O10 O 0.5773(7) 0.8898(8) 0.4469(6) 0.021(2) Uani 1 1 d U . .
O11 O 0.3101(7) 1.1066(8) 0.2717(5) 0.019(2) Uani 1 1 d . . .
O12 O 0.4454(8) 0.7093(8) 0.7125(6) 0.022(3) Uani 1 1 d . . .
O13 O 0.3141(9) 1.1479(10) 0.0325(6) 0.040(3) Uani 1 1 d . . .
O14 O 0.5061(8) 0.8921(8) 0.2788(6) 0.027(3) Uani 1 1 d . . .
O15 O 0.6862(10) 0.8728(9) 0.1633(6) 0.033(3) Uani 1 1 d . . .
O16 O 0.4004(8) 0.9238(8) 0.5507(6) 0.023(2) Uani 1 1 d . . .
O17 O 0.6027(9) 0.5322(8) 0.8045(6) 0.025(3) Uani 1 1 d . . .
O18 O 0.3325(8) 0.9782(8) 0.1843(6) 0.031(2) Uani 1 1 d U . .
O19 O 0.3565(8) 0.7835(9) 0.3154(6) 0.031(3) Uani 1 1 d . . .
O20 O 0.5352(8) 1.0814(8) 0.3014(5) 0.018(2) Uani 1 1 d . . .
O26 O 0.6652(8) 0.6991(8) 0.7243(6) 0.021(2) Uani 1 1 d . . .
O31 O 0.7958(7) 0.8734(8) 0.4531(6) 0.024(3) Uani 1 1 d . . .
O35 O 0.5620(10) 0.6994(9) 0.4347(7) 0.038(3) Uani 1 1 d . . .
O33 O 0.7076(8) 0.8882(8) 0.3136(6) 0.024(3) Uani 1 1 d . . .
O24 O 0.3062(9) 1.2869(9) 0.1192(7) 0.034(3) Uani 1 1 d . . .
O22 O 0.2691(9) 0.7478(9) 0.8293(6) 0.033(3) Uani 1 1 d . . .
O23 O 0.4783(8) 1.0773(9) 0.1483(6) 0.029(3) Uani 1 1 d U . .
O27 O 0.7574(8) 0.5168(8) 0.6850(6) 0.028(3) Uani 1 1 d U . .
O34 O 0.6686(9) 1.0759(8) 0.1751(6) 0.027(3) Uani 1 1 d . . .
O28 O 0.5568(9) 0.5015(8) 0.6703(7) 0.030(3) Uani 1 1 d . . .
O25 O 0.8038(10) 0.5210(9) 0.8314(8) 0.041(3) Uani 1 1 d . . .
O30 O 0.1815(9) 1.0002(9) 0.3043(7) 0.039(3) Uani 1 1 d . . .
O21 O 0.4954(9) 0.7201(8) 0.8468(6) 0.025(3) Uani 1 1 d U . .
O32 O 0.7310(8) 1.0723(8) 0.3149(6) 0.028(3) Uani 1 1 d . . .
O29 O 0.1626(9) 1.1840(9) 0.1629(7) 0.039(3) Uani 1 1 d . . .
Fe1 Fe 0.92774(18) 0.7606(2) 0.53225(14) 0.0296(6) Uani 1 1 d . . .
Sb1 Sb 0.37679(7) 1.13802(7) 0.35153(5) 0.0172(2) Uani 1 1 d . . .
W1 W 0.66520(4) 0.96666(5) 0.40068(3) 0.01795(14) Uani 1 1 d . . .
W2 W 0.31876(5) 1.13666(5) 0.13228(4) 0.02699(15) Uani 1 1 d . . .
W3 W 0.60875(5) 0.95961(5) 0.22142(4) 0.02411(15) Uani 1 1 d . . .
W4 W 0.59419(5) 0.59680(5) 0.68859(4) 0.02301(15) Uani 1 1 d . . .
W5 W 0.36214(5) 0.81089(5) 0.77256(4) 0.02269(15) Uani 1 1 d . . .
W6 W 0.34510(5) 0.91874(5) 0.30100(4) 0.02486(15) Uani 1 1 d . . .
W7 W 0.64978(5) 0.60787(5) 0.86172(4) 0.02616(15) Uani 1 1 d . . .
W8 W 0.48000(5) 0.79182(5) 0.49380(4) 0.02810(16) Uani 1 1 d . . .
W9 W 0.85191(5) 0.57893(5) 0.71268(4) 0.02757(16) Uani 1 1 d . . .
W10 W 0.11599(5) 1.16968(5) 0.28094(4) 0.02916(16) Uani 1 1 d . . .
N1 N 0.4338(10) 0.7911(9) 0.9979(7) 0.0539(15) Uani 1 1 d DU . .
H1 H 0.4483 0.8220 0.9479 0.065 Uiso 1 1 calc R . .
C2 C 0.4203(11) 0.6968(8) 1.0271(7) 0.0526(16) Uani 1 1 d DU . .
H2 H 0.4195 0.6523 0.9979 0.063 Uiso 1 1 calc R . .
C3 C 0.4077(11) 0.6742(8) 1.1057(7) 0.0519(16) Uani 1 1 d DU . .
H3 H 0.3965 0.6100 1.1421 0.062 Uiso 1 1 calc R . .
N2 N 0.4131(12) 0.7555(9) 1.1250(7) 0.0536(16) Uani 1 1 d DU . .
H2A H 0.4113 0.7577 1.1731 0.064 Uiso 1 1 calc R . .
C1 C 0.4221(12) 0.8340(8) 1.0563(7) 0.0543(17) Uani 1 1 d DU . .
H5 H 0.4205 0.9059 1.0503 0.065 Uiso 1 1 calc R . .
N4A N 0.3010(13) 0.4913(13) 0.8656(9) 0.0605(7) Uiso 0.450(16) 1 d PDU A 1
H4A H 0.3469 0.5190 0.8691 0.073 Uiso 0.450(16) 1 calc PR A 1
C4A C 0.2294(11) 0.5325(10) 0.8063(8) 0.0604(7) Uiso 0.450(16) 1 d PDU A 1
H7A H 0.2187 0.5977 0.7601 0.072 Uiso 0.450(16) 1 calc PR A 1
N3A N 0.1755(14) 0.4660(13) 0.8234(10) 0.0606(7) Uiso 0.450(16) 1 d PDU A 1
H3A H 0.1239 0.4753 0.7937 0.073 Uiso 0.450(16) 1 calc PR A 1
C5A C 0.2127(12) 0.3842(13) 0.8921(10) 0.0605(7) Uiso 0.450(16) 1 d PDU A 1
H5A H 0.1892 0.3247 0.9180 0.073 Uiso 0.450(16) 1 calc PR A 1
C6A C 0.2893(15) 0.4000(14) 0.9185(10) 0.0604(8) Uiso 0.450(16) 1 d PDU A 1
H6A H 0.3292 0.3537 0.9673 0.073 Uiso 0.450(16) 1 calc PR A 1
N4B N 0.2708(16) 0.4937(13) 0.8600(8) 0.0709(7) Uiso 0.550(16) 1 d PDU A 2
H4B H 0.2599 0.5527 0.8737 0.085 Uiso 0.550(16) 1 calc PR A 2
C4B C 0.2854(14) 0.4896(9) 0.7863(7) 0.0708(7) Uiso 0.550(16) 1 d PDU A 2
H7B H 0.2869 0.5498 0.7395 0.085 Uiso 0.550(16) 1 calc PR A 2
N3B N 0.2978(17) 0.3869(12) 0.7889(9) 0.0710(7) Uiso 0.550(16) 1 d PDU A 2
H3B H 0.3096 0.3623 0.7483 0.085 Uiso 0.550(16) 1 calc PR A 2
C5B C 0.2886(19) 0.3288(11) 0.8650(8) 0.0708(7) Uiso 0.550(16) 1 d PDU A 2
H5B H 0.2910 0.2540 0.8847 0.085 Uiso 0.550(16) 1 calc PR A 2
C6B C 0.275(2) 0.3934(13) 0.9091(8) 0.0707(8) Uiso 0.550(16) 1 d PDU A 2
H6B H 0.2704 0.3712 0.9654 0.085 Uiso 0.550(16) 1 calc PR A 2
O1W O 1.0845(10) 0.6375(12) 0.5925(8) 0.052(4) Uani 1 1 d U . .
O2W O 1.0288(11) 0.8390(14) 0.4571(9) 0.076(5) Uani 1 1 d . . .
O3W O 0.9802(11) 0.6566(12) 0.4569(8) 0.057(5) Uani 1 1 d . . .
O12W O 0.1476(11) 0.9247(12) 0.5058(9) 0.056(4) Uiso 1 1 d . . .
O7W O 0.0670(14) 0.2391(14) 0.7101(10) 0.013(4) Uiso 0.50 1 d P . .
O5W O 0.0334(13) 0.0286(14) 0.7026(10) 0.074(5) Uiso 1 1 d . . .
O9W O -0.186(2) 0.284(2) 0.6957(17) 0.053(7) Uiso 0.50 1 d P . .
O6W O 0.106(2) 0.026(2) 0.8823(16) 0.049(7) Uiso 0.50 1 d P . .
O11W O 0.804(2) 0.557(2) 0.4972(15) 0.043(6) Uiso 0.50 1 d P . .
O8W O -0.1311(17) 0.0261(18) 0.8723(13) 0.030(5) Uiso 0.50 1 d P . .
O4W O -0.111(2) 0.272(2) 0.8738(18) 0.059(8) Uiso 0.50 1 d P . .
Na1 Na -0.0440(7) 0.1495(7) 0.7907(7) 0.075(3) Uani 1 1 d . . .
O10W O 0.2229(14) 0.6979(15) 0.6532(10) 0.014(4) Uiso 0.50 1 d P . .
O13W O 0.056(3) -0.194(3) 0.918(2) 0.073(9) Uiso 0.50 1 d P . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O1 W8 1.791(11) . ?
O2 W9 1.672(10) . ?
O3 W10 1.725(11) . ?
O4 W10 1.907(11) 2_676 ?
O4 W9 1.930(12) . ?
O5 W10 1.841(12) 2_676 ?
O5 Fe1 1.997(12) . ?
O6 W4 1.898(9) . ?
O6 W8 1.944(9) . ?
O7 W7 1.700(11) . ?
O8 W9 1.797(9) . ?
O8 Fe1 1.989(11) . ?
O9 W6 1.865(11) . ?
O9 W8 2.007(9) . ?
O10 W1 1.794(10) . ?
O10 W8 2.108(10) . ?
O11 Sb1 2.036(11) . ?
O11 W6 2.232(10) . ?
O11 W10 2.256(9) . ?
O11 W2 2.340(9) . ?
O12 W5 1.865(10) . ?
O12 W4 1.919(9) . ?
O13 W2 1.725(11) . ?
O14 W3 1.907(11) . ?
O14 W6 1.947(10) . ?
O15 W3 1.696(11) . ?
O16 W1 1.779(10) 2_676 ?
O16 W8 2.124(10) . ?
O17 W4 1.914(9) . ?
O17 W7 2.003(12) . ?
O18 W6 1.929(11) . ?
O18 W2 1.932(10) . ?
O19 W6 1.690(12) . ?
O20 Sb1 2.003(9) . ?
O20 W1 2.226(8) . ?
O20 W3 2.325(10) . ?
O20 W5 2.331(10) 2_676 ?
O26 Sb1 1.982(9) 2_676 ?
O26 W9 2.232(9) . ?
O26 W4 2.283(11) . ?
O26 W7 2.312(9) . ?
O31 W1 1.743(9) . ?
O31 Fe1 2.018(9) . ?
O35 W8 1.767(12) . ?
O33 W3 1.916(10) . ?
O33 W1 2.041(11) . ?
O24 W2 1.891(11) . ?
O24 W7 1.911(12) 2_676 ?
O22 W5 1.765(11) . ?
O23 W2 1.877(10) . ?
O23 W3 1.958(9) . ?
O27 W4 1.884(10) . ?
O27 W9 1.985(12) . ?
O34 W5 1.926(12) 2_676 ?
O34 W3 1.932(11) . ?
O28 W4 1.718(12) . ?
O25 W7 1.891(11) . ?
O25 W9 2.053(13) . ?
O30 W6 1.889(10) . ?
O30 W10 1.941(11) . ?
O21 W7 1.861(9) . ?
O21 W5 1.969(10) . ?
O32 W5 1.856(9) 2_676 ?
O32 W1 2.045(10) . ?
O29 W2 1.869(11) . ?
O29 W10 2.035(12) . ?
Fe1 O2W 2.070(15) . ?
Fe1 O1W 2.090(11) . ?
Fe1 O3W 2.094(16) . ?
Sb1 O26 1.982(9) 2_676 ?
W1 O16 1.779(10) 2_676 ?
W5 O32 1.856(9) 2_676 ?
W5 O34 1.926(12) 2_676 ?
W5 O20 2.331(10) 2_676 ?
W7 O24 1.911(12) 2_676 ?
W10 O5 1.841(12) 2_676 ?
W10 O4 1.907(11) 2_676 ?
N1 C2 1.275(13) . ?
N1 C1 1.315(14) . ?
C2 C3 1.309(14) . ?
C3 N2 1.300(15) . ?
N2 C1 1.319(13) . ?
N4A C6A 1.306(16) . ?
N4A C4A 1.308(16) . ?
C4A N3A 1.307(17) . ?
N3A C5A 1.288(15) . ?
C5A C6A 1.301(18) . ?
N4B C6B 1.296(16) . ?
N4B C4B 1.304(15) . ?
C4B N3B 1.307(16) . ?
N3B C5B 1.304(15) . ?
C5B C6B 1.311(17) . ?
O7W Na1 2.29(2) . ?
O5W Na1 2.43(2) . ?
O9W Na1 2.30(3) . ?
O6W Na1 2.31(3) . ?
O8W Na1 2.37(2) . ?
O4W Na1 2.38(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
W10 O4 W9 145.0(5) 2_676 . ?
W10 O5 Fe1 143.4(5) 2_676 . ?
W4 O6 W8 134.3(6) . . ?
W9 O8 Fe1 139.6(6) . . ?
W6 O9 W8 133.6(6) . . ?
W1 O10 W8 175.1(6) . . ?
Sb1 O11 W6 115.2(4) . . ?
Sb1 O11 W10 114.2(4) . . ?
W6 O11 W10 93.0(4) . . ?
Sb1 O11 W2 138.2(5) . . ?
W6 O11 W2 91.3(4) . . ?
W10 O11 W2 94.7(3) . . ?
W5 O12 W4 146.9(6) . . ?
W3 O14 W6 146.0(5) . . ?
W1 O16 W8 179.3(6) 2_676 . ?
W4 O17 W7 117.0(5) . . ?
W6 O18 W2 115.8(6) . . ?
Sb1 O20 W1 108.4(4) . . ?
Sb1 O20 W3 127.6(5) . . ?
W1 O20 W3 97.5(3) . . ?
Sb1 O20 W5 129.0(4) . 2_676 ?
W1 O20 W5 94.6(4) . 2_676 ?
W3 O20 W5 91.7(3) . 2_676 ?
Sb1 O26 W9 111.8(4) 2_676 . ?
Sb1 O26 W4 114.1(4) 2_676 . ?
W9 O26 W4 95.5(4) . . ?
Sb1 O26 W7 137.6(5) 2_676 . ?
W9 O26 W7 96.0(3) . . ?
W4 O26 W7 93.2(4) . . ?
W1 O31 Fe1 169.2(6) . . ?
W3 O33 W1 119.8(4) . . ?
W2 O24 W7 154.3(6) . 2_676 ?
W2 O23 W3 144.8(6) . . ?
W4 O27 W9 119.4(5) . . ?
W5 O34 W3 120.0(5) 2_676 . ?
W7 O25 W9 117.7(5) . . ?
W6 O30 W10 116.5(6) . . ?
W7 O21 W5 145.3(6) . . ?
W5 O32 W1 118.3(6) 2_676 . ?
W2 O29 W10 119.9(6) . . ?
O8 Fe1 O5 84.0(5) . . ?
O8 Fe1 O31 96.7(4) . . ?
O5 Fe1 O31 97.8(4) . . ?
O8 Fe1 O2W 174.0(5) . . ?
O5 Fe1 O2W 98.1(6) . . ?
O31 Fe1 O2W 88.6(5) . . ?
O8 Fe1 O1W 90.7(5) . . ?
O5 Fe1 O1W 92.3(5) . . ?
O31 Fe1 O1W 168.0(5) . . ?
O2W Fe1 O1W 83.6(5) . . ?
O8 Fe1 O3W 92.3(5) . . ?
O5 Fe1 O3W 175.6(5) . . ?
O31 Fe1 O3W 85.0(5) . . ?
O2W Fe1 O3W 85.3(7) . . ?
O1W Fe1 O3W 85.3(6) . . ?
O26 Sb1 O20 90.7(4) 2_676 . ?
O26 Sb1 O11 89.2(4) 2_676 . ?
O20 Sb1 O11 92.1(4) . . ?
O31 W1 O16 101.6(5) . 2_676 ?
O31 W1 O10 102.9(4) . . ?
O16 W1 O10 97.5(5) 2_676 . ?
O31 W1 O33 95.4(4) . . ?
O16 W1 O33 160.7(4) 2_676 . ?
O10 W1 O33 87.4(4) . . ?
O31 W1 O32 94.1(4) . . ?
O16 W1 O32 88.6(4) 2_676 . ?
O10 W1 O32 160.3(4) . . ?
O33 W1 O32 81.1(4) . . ?
O31 W1 O20 162.5(4) . . ?
O16 W1 O20 90.1(4) 2_676 . ?
O10 W1 O20 88.3(4) . . ?
O33 W1 O20 71.3(3) . . ?
O32 W1 O20 72.9(4) . . ?
O13 W2 O29 101.8(5) . . ?
O13 W2 O23 102.3(5) . . ?
O29 W2 O23 155.8(5) . . ?
O13 W2 O24 100.9(5) . . ?
O29 W2 O24 90.8(5) . . ?
O23 W2 O24 87.1(5) . . ?
O13 W2 O18 98.9(5) . . ?
O29 W2 O18 84.8(5) . . ?
O23 W2 O18 89.0(4) . . ?
O24 W2 O18 160.2(5) . . ?
O13 W2 O11 172.1(5) . . ?
O29 W2 O11 73.1(4) . . ?
O23 W2 O11 82.6(4) . . ?
O24 W2 O11 85.5(4) . . ?
O18 W2 O11 74.8(4) . . ?
O15 W3 O14 102.3(5) . . ?
O15 W3 O33 102.2(5) . . ?
O14 W3 O33 92.9(4) . . ?
O15 W3 O34 97.5(5) . . ?
O14 W3 O34 158.8(4) . . ?
O33 W3 O34 89.9(4) . . ?
O15 W3 O23 99.3(5) . . ?
O14 W3 O23 86.1(4) . . ?
O33 W3 O23 158.1(5) . . ?
O34 W3 O23 83.6(4) . . ?
O15 W3 O20 169.0(5) . . ?
O14 W3 O20 87.0(4) . . ?
O33 W3 O20 71.2(4) . . ?
O34 W3 O20 74.0(4) . . ?
O23 W3 O20 86.9(4) . . ?
O28 W4 O27 100.7(5) . . ?
O28 W4 O6 103.9(5) . . ?
O27 W4 O6 93.0(4) . . ?
O28 W4 O17 98.8(5) . . ?
O27 W4 O17 88.4(4) . . ?
O6 W4 O17 156.5(5) . . ?
O28 W4 O12 101.3(5) . . ?
O27 W4 O12 157.0(5) . . ?
O6 W4 O12 87.8(4) . . ?
O17 W4 O12 82.0(4) . . ?
O28 W4 O26 171.6(4) . . ?
O27 W4 O26 72.8(4) . . ?
O6 W4 O26 82.2(4) . . ?
O17 W4 O26 75.9(4) . . ?
O12 W4 O26 84.6(4) . . ?
O22 W5 O32 101.8(5) . 2_676 ?
O22 W5 O12 100.9(5) . . ?
O32 W5 O12 92.9(4) 2_676 . ?
O22 W5 O34 100.0(5) . 2_676 ?
O32 W5 O34 91.7(4) 2_676 2_676 ?
O12 W5 O34 157.2(5) . 2_676 ?
O22 W5 O21 99.4(4) . . ?
O32 W5 O21 158.5(5) 2_676 . ?
O12 W5 O21 87.1(4) . . ?
O34 W5 O21 80.6(4) 2_676 . ?
O22 W5 O20 172.2(4) . 2_676 ?
O32 W5 O20 73.8(4) 2_676 2_676 ?
O12 W5 O20 85.9(4) . 2_676 ?
O34 W5 O20 74.0(4) 2_676 2_676 ?
O21 W5 O20 84.7(4) . 2_676 ?
O19 W6 O9 105.1(5) . . ?
O19 W6 O30 98.2(5) . . ?
O9 W6 O30 95.9(5) . . ?
O19 W6 O18 97.6(5) . . ?
O9 W6 O18 156.4(5) . . ?
O30 W6 O18 87.1(4) . . ?
O19 W6 O14 101.0(5) . . ?
O9 W6 O14 85.5(4) . . ?
O30 W6 O14 159.6(4) . . ?
O18 W6 O14 83.8(4) . . ?
O19 W6 O11 172.5(4) . . ?
O9 W6 O11 80.6(4) . . ?
O30 W6 O11 76.0(4) . . ?
O18 W6 O11 77.5(4) . . ?
O14 W6 O11 84.2(4) . . ?
O7 W7 O21 101.5(5) . . ?
O7 W7 O25 100.4(5) . . ?
O21 W7 O25 157.1(5) . . ?
O7 W7 O24 101.0(6) . 2_676 ?
O21 W7 O24 91.6(5) . 2_676 ?
O25 W7 O24 90.8(5) . 2_676 ?
O7 W7 O17 97.7(5) . . ?
O21 W7 O17 84.0(4) . . ?
O25 W7 O17 86.4(5) . . ?
O24 W7 O17 161.3(4) 2_676 . ?
O7 W7 O26 169.5(5) . . ?
O21 W7 O26 83.7(4) . . ?
O25 W7 O26 73.6(4) . . ?
O24 W7 O26 87.8(4) 2_676 . ?
O17 W7 O26 73.6(4) . . ?
O35 W8 O1 101.9(6) . . ?
O35 W8 O6 97.6(5) . . ?
O1 W8 O6 96.1(5) . . ?
O35 W8 O9 93.3(5) . . ?
O1 W8 O9 92.5(5) . . ?
O6 W8 O9 164.4(5) . . ?
O35 W8 O10 90.5(5) . . ?
O1 W8 O10 167.5(5) . . ?
O6 W8 O10 83.9(4) . . ?
O9 W8 O10 84.8(4) . . ?
O35 W8 O16 168.1(5) . . ?
O1 W8 O16 89.9(5) . . ?
O6 W8 O16 82.9(4) . . ?
O9 W8 O16 84.1(4) . . ?
O10 W8 O16 77.7(4) . . ?
O2 W9 O8 103.4(5) . . ?
O2 W9 O4 99.2(5) . . ?
O8 W9 O4 91.1(5) . . ?
O2 W9 O27 99.7(5) . . ?
O8 W9 O27 89.4(5) . . ?
O4 W9 O27 160.4(4) . . ?
O2 W9 O25 96.0(5) . . ?
O8 W9 O25 160.6(4) . . ?
O4 W9 O25 85.8(5) . . ?
O27 W9 O25 87.3(5) . . ?
O2 W9 O26 166.0(5) . . ?
O8 W9 O26 88.1(4) . . ?
O4 W9 O26 88.2(4) . . ?
O27 W9 O26 72.3(4) . . ?
O25 W9 O26 72.6(4) . . ?
O3 W10 O5 103.9(5) . 2_676 ?
O3 W10 O4 104.2(5) . 2_676 ?
O5 W10 O4 88.7(5) 2_676 2_676 ?
O3 W10 O30 95.4(5) . . ?
O5 W10 O30 91.7(5) 2_676 . ?
O4 W10 O30 159.7(4) 2_676 . ?
O3 W10 O29 94.4(5) . . ?
O5 W10 O29 161.7(5) 2_676 . ?
O4 W10 O29 85.6(5) 2_676 . ?
O30 W10 O29 87.8(5) . . ?
O3 W10 O11 163.2(5) . . ?
O5 W10 O11 89.9(4) 2_676 . ?
O4 W10 O11 85.3(4) 2_676 . ?
O30 W10 O11 74.5(4) . . ?
O29 W10 O11 72.3(4) . . ?
C2 N1 C1 109.5(11) . . ?
N1 C2 C3 107.2(11) . . ?
N2 C3 C2 109.3(10) . . ?
C3 N2 C1 106.7(11) . . ?
N1 C1 N2 106.9(10) . . ?
C6A N4A C4A 106.7(15) . . ?
N3A C4A N4A 108.1(12) . . ?
C5A N3A C4A 108.6(15) . . ?
N3A C5A C6A 107.6(14) . . ?
C5A C6A N4A 109.1(14) . . ?
C6B N4B C4B 108.0(14) . . ?
N4B C4B N3B 108.8(12) . . ?
C5B N3B C4B 106.8(14) . . ?
N3B C5B C6B 108.7(13) . . ?
N4B C6B C5B 107.6(13) . . ?
O7W Na1 O9W 84.9(9) . . ?
O7W Na1 O6W 90.4(9) . . ?
O9W Na1 O6W 174.9(12) . . ?
O7W Na1 O8W 170.0(7) . . ?
O9W Na1 O8W 101.1(10) . . ?
O6W Na1 O8W 83.8(9) . . ?
O7W Na1 O4W 93.6(10) . . ?
O9W Na1 O4W 92.8(10) . . ?
O6W Na1 O4W 85.5(10) . . ?
O8W Na1 O4W 94.0(10) . . ?
O7W Na1 O5W 83.0(7) . . ?
O9W Na1 O5W 87.8(9) . . ?
O6W Na1 O5W 93.6(8) . . ?
O8W Na1 O5W 89.2(8) . . ?
O4W Na1 O5W 176.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         4.305
_refine_diff_density_min         -3.074
_refine_diff_density_rms         0.591


# start Validation Reply Form
_vrf_PLAT043_1                   
;
PROBLEM:Calculated and Reported Mol. Weight Differ by ... 40.23 Check

RESPONSE: Due to H-atoms of disordered water were not added. These atoms were
omitted from the model, but were included in the formula for the calculation
of compound. Based on the TG analysis, 2 H2O were directly added in the final
molecular formula.
;

_vrf_PLAT306_1                   
;
PROBLEM:Isolated Oxygen Atom (H-atoms Missing ?) ...... O12W Check

RESPONSE: O12W is the oxygen atom of lattcie water molecule. And the water
molecule is disordered.
;
_vrf_PLAT342_1                   
;
PROBLEM:Low Bond Precision on C-C Bonds ............... 0.016 Ang.

RESPONSE: The structure contains protonic imidazoles. The imidazoles are
disordered.
;
_vrf_PLAT430_1                   
;
PROBLEM:Short Inter D...A Contact O1 .. O4W .. 2.63 Ang.

RESPONSE: The structure contains disorder water. This is H bond contact to the
O atom from water molecule which may be slightly shortened due to disorder of
the solvent water.
;

# end Validation Reply Form

