# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 1421992'
#Added by publCIF



_audit_update_record             
;
2015-12-11 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;


_cell_special_details            ?

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H168 Cu12 Mo1 N5 O130 Si1 W11'
_chemical_formula_weight         5642.14

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

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

_cell_length_a                   26.232(7)
_cell_length_b                   26.232(7)
_cell_length_c                   26.232(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18051(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2463
_cell_measurement_theta_min      2.1935
_cell_measurement_theta_max      22.0812

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_F_000             10344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    8.520
_shelx_estimated_absorpt_T_min   0.256
_shelx_estimated_absorpt_T_max   0.281
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26304
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.345
_diffrn_reflns_theta_max         24.983
_diffrn_reflns_theta_full        24.983
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             862
_reflns_number_gt                768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1581P)²+1426.9498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         862
_refine_ls_number_parameters     62
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.2330
_refine_ls_wR_factor_gt          0.2109
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.09460(3) 0.0000 0.40540(3) 0.0370(7) Uani 0.9167 4 d DS T P A 1
Mo1 Mo 0.09460(3) 0.0000 0.40540(3) 0.0370(7) Uani 0.0833 4 d S T P A 2
Si1 Si 0.0000 0.0000 0.5000 0.018(4) Uani 1 48 d S T P A .
O4 O 0.0321(5) 0.0321(5) 0.4679(5) 0.035(10) Uani 0.5 6 d DS T P . .
O3 O 0.1397(5) 0.0000 0.3603(5) 0.058(6) Uani 1 4 d S T P . .
O5 O 0.0524(5) 0.0524(5) 0.3738(6) 0.074(5) Uani 1 2 d DS TU P . .
Cu3 Cu 0.21488(6) 0.0000 0.21488(6) 0.0197(8) Uani 1 4 d S T P . .
O1 O 0.1830(3) 0.0524(3) 0.2568(3) 0.0310(19) Uani 1 1 d . . . . .
O2 O 0.1552(6) 0.0000 0.1552(6) 0.083(8) Uani 1 4 d S T P . .
C1 C 0.1992(6) 0.1330(5) 0.3670(5) 0.029(3) Uani 1 2 d S T P . .
H1 H 0.2286 0.1191 0.3809 0.029 Uiso 1 2 calc R U P . .
C2 C 0.1766(4) 0.1109(6) 0.3234(4) 0.024(3) Uani 1 2 d S T P . .
C3 C 0.2024(4) 0.0675(6) 0.2976(4) 0.025(3) Uani 1 2 d S T P . .
N1 N 0.2500 0.2500 0.2500 0.10(3) Uani 1 24 d DS T P . .
C4 C 0.2844(5) 0.2156(5) 0.2844(5) 0.46(17) Uani 1 6 d DS T P . .
H4A H 0.3055 0.2367 0.3055 0.465 Uiso 0.3334 2 calc R U P . .
H4B H 0.2633 0.1945 0.3055 0.465 Uiso 0.3334 2 calc R U P . .
H4C H 0.3055 0.1945 0.2633 0.465 Uiso 0.3334 2 calc R U P . .
O1W O 0.078(2) 0.0000 0.253(2) 0.046(13) Uiso 0.25 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.674(19) . ?
W1 O5 1.950(8) . ?
W1 O5 1.950(8) 63 ?
W1 O5 1.950(8) 4 ?
W1 O5 1.950(8) 153 ?
W1 O4 2.468(13) . ?
W1 O4 2.468(13) 4 ?
Mo1 O3 1.674(19) . ?
Mo1 O5 1.950(8) . ?
Mo1 O5 1.950(8) 63 ?
Mo1 O5 1.950(8) 4 ?
Mo1 O5 1.950(8) 153 ?
Mo1 O4 2.468(13) . ?
Mo1 O4 2.468(13) 4 ?
Si1 O4 1.46(2) 99_556 ?
Si1 O4 1.46(2) 3 ?
Si1 O4 1.46(2) 100_556 ?
Si1 O4 1.46(2) 2 ?
Si1 O4 1.46(2) 98_556 ?
Si1 O4 1.46(2) 4 ?
Si1 O4 1.46(2) 97_556 ?
Si1 O4 1.46(2) . ?
O4 O4 1.68(3) 4 ?
O4 O4 1.68(3) 99_556 ?
O4 O4 1.68(3) 2 ?
O4 W1 2.468(13) 130 ?
O4 Mo1 2.468(13) 130 ?
O4 W1 2.468(13) 2 ?
O4 Mo1 2.468(13) 2 ?
O5 Mo1 1.950(8) 2 ?
O5 W1 1.950(8) 2 ?
Cu3 O1 1.949(8) 114 ?
Cu3 O1 1.949(8) 21 ?
Cu3 O1 1.949(8) 103 ?
Cu3 O1 1.949(8) . ?
Cu3 O2 2.21(2) . ?
Cu3 Cu3 2.606(5) 145 ?
O1 C3 1.249(11) . ?
C1 C2 1.412(11) 130 ?
C1 C2 1.412(11) . ?
C1 H1 0.9300 . ?
C2 C1 1.412(11) 165 ?
C2 C3 1.49(2) . ?
C3 O1 1.249(11) 165 ?
N1 C4 1.56(2) 122 ?
N1 C4 1.56(2) 148 ?
N1 C4 1.56(2) 75 ?
N1 C4 1.56(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
O3 W1 O5 95.8(5) . . ?
O3 W1 O5 95.8(5) . 63 ?
O5 W1 O5 89.2(9) . 63 ?
O3 W1 O5 95.8(5) . 4 ?
O5 W1 O5 89.6(10) . 4 ?
O5 W1 O5 168.4(10) 63 4 ?
O3 W1 O5 95.8(5) . 153 ?
O5 W1 O5 168.4(10) . 153 ?
O5 W1 O5 89.6(10) 63 153 ?
O5 W1 O5 89.3(9) 4 153 ?
O3 W1 O4 160.1(5) . . ?
O5 W1 O4 70.4(4) . . ?
O5 W1 O4 70.4(4) 63 . ?
O5 W1 O4 98.3(7) 4 . ?
O5 W1 O4 98.3(7) 153 . ?
O3 W1 O4 160.1(4) . 4 ?
O5 W1 O4 98.3(7) . 4 ?
O5 W1 O4 98.3(7) 63 4 ?
O5 W1 O4 70.4(4) 4 4 ?
O5 W1 O4 70.4(4) 153 4 ?
O4 W1 O4 39.9(9) . 4 ?
O3 Mo1 O5 95.8(5) . . ?
O3 Mo1 O5 95.8(5) . 63 ?
O5 Mo1 O5 89.2(9) . 63 ?
O3 Mo1 O5 95.8(5) . 4 ?
O5 Mo1 O5 89.6(10) . 4 ?
O5 Mo1 O5 168.4(10) 63 4 ?
O3 Mo1 O5 95.8(5) . 153 ?
O5 Mo1 O5 168.4(10) . 153 ?
O5 Mo1 O5 89.6(10) 63 153 ?
O5 Mo1 O5 89.3(9) 4 153 ?
O3 Mo1 O4 160.1(5) . . ?
O5 Mo1 O4 70.4(4) . . ?
O5 Mo1 O4 70.4(4) 63 . ?
O5 Mo1 O4 98.3(7) 4 . ?
O5 Mo1 O4 98.3(7) 153 . ?
O3 Mo1 O4 160.1(4) . 4 ?
O5 Mo1 O4 98.3(7) . 4 ?
O5 Mo1 O4 98.3(7) 63 4 ?
O5 Mo1 O4 70.4(4) 4 4 ?
O5 Mo1 O4 70.4(4) 153 4 ?
O4 Mo1 O4 39.9(9) . 4 ?
O4 Si1 O4 180.0(17) 99_556 3 ?
O4 Si1 O4 70.5 99_556 100_556 ?
O4 Si1 O4 109.471(2) 3 100_556 ?
O4 Si1 O4 109.471(6) 99_556 2 ?
O4 Si1 O4 70.529(2) 3 2 ?
O4 Si1 O4 70.529(1) 100_556 2 ?
O4 Si1 O4 70.5 99_556 98_556 ?
O4 Si1 O4 109.471(2) 3 98_556 ?
O4 Si1 O4 109.471(1) 100_556 98_556 ?
O4 Si1 O4 180.0(17) 2 98_556 ?
O4 Si1 O4 109.471(6) 99_556 4 ?
O4 Si1 O4 70.529(2) 3 4 ?
O4 Si1 O4 180.0(9) 100_556 4 ?
O4 Si1 O4 109.471(1) 2 4 ?
O4 Si1 O4 70.529(1) 98_556 4 ?
O4 Si1 O4 109.471(2) 99_556 97_556 ?
O4 Si1 O4 70.529(7) 3 97_556 ?
O4 Si1 O4 70.529(6) 100_556 97_556 ?
O4 Si1 O4 109.471(3) 2 97_556 ?
O4 Si1 O4 70.529(6) 98_556 97_556 ?
O4 Si1 O4 109.471(3) 4 97_556 ?
O4 Si1 O4 70.529(3) 99_556 . ?
O4 Si1 O4 109.471(3) 3 . ?
O4 Si1 O4 109.471(8) 100_556 . ?
O4 Si1 O4 70.529(3) 2 . ?
O4 Si1 O4 109.471(8) 98_556 . ?
O4 Si1 O4 70.529(3) 4 . ?
O4 Si1 O4 180(3) 97_556 . ?
Si1 O4 O4 54.7 . 4 ?
Si1 O4 O4 54.732(1) . 99_556 ?
O4 O4 O4 89.995(1) 4 99_556 ?
Si1 O4 O4 54.7 . 2 ?
O4 O4 O4 89.995(5) 4 2 ?
O4 O4 O4 89.995(3) 99_556 2 ?
Si1 O4 Mo1 124.8(4) . . ?
O4 O4 Mo1 70.1(4) 4 . ?
O4 O4 Mo1 131.66(15) 99_556 . ?
O4 O4 Mo1 131.66(15) 2 . ?
Si1 O4 W1 124.8(4) . . ?
O4 O4 W1 70.1(4) 4 . ?
O4 O4 W1 131.66(15) 99_556 . ?
O4 O4 W1 131.66(15) 2 . ?
Si1 O4 W1 124.8(4) . 130 ?
O4 O4 W1 131.66(15) 4 130 ?
O4 O4 W1 70.1(5) 99_556 130 ?
O4 O4 W1 131.66(15) 2 130 ?
W1 O4 W1 90.7(6) . 130 ?
Si1 O4 Mo1 124.8(4) . 130 ?
O4 O4 Mo1 131.66(15) 4 130 ?
O4 O4 Mo1 70.1(5) 99_556 130 ?
O4 O4 Mo1 131.66(15) 2 130 ?
Mo1 O4 Mo1 90.7(6) . 130 ?
Si1 O4 W1 124.8(4) . 2 ?
O4 O4 W1 131.66(15) 4 2 ?
O4 O4 W1 131.66(15) 99_556 2 ?
O4 O4 W1 70.1(4) 2 2 ?
W1 O4 W1 90.7(6) . 2 ?
W1 O4 W1 90.7(6) 130 2 ?
Si1 O4 Mo1 124.8(4) . 2 ?
O4 O4 Mo1 131.66(15) 4 2 ?
O4 O4 Mo1 131.66(15) 99_556 2 ?
O4 O4 Mo1 70.1(4) 2 2 ?
Mo1 O4 Mo1 90.7(6) . 2 ?
Mo1 O4 Mo1 90.7(6) 130 2 ?
Mo1 O5 Mo1 128.3(9) . 2 ?
W1 O5 W1 128.3(9) . 2 ?
O1 Cu3 O1 89.7(5) 114 21 ?
O1 Cu3 O1 169.0(5) 114 103 ?
O1 Cu3 O1 89.2(5) 21 103 ?
O1 Cu3 O1 89.2(5) 114 . ?
O1 Cu3 O1 169.0(5) 21 . ?
O1 Cu3 O1 89.7(5) 103 . ?
O1 Cu3 O2 95.5(2) 114 . ?
O1 Cu3 O2 95.5(2) 21 . ?
O1 Cu3 O2 95.5(2) 103 . ?
O1 Cu3 O2 95.5(2) . . ?
O1 Cu3 Cu3 84.5(2) 114 145 ?
O1 Cu3 Cu3 84.5(2) 21 145 ?
O1 Cu3 Cu3 84.5(2) 103 145 ?
O1 Cu3 Cu3 84.5(2) . 145 ?
O2 Cu3 Cu3 180.0(6) . 145 ?
C3 O1 Cu3 122.2(8) . . ?
C2 C1 C2 119.3(16) 130 . ?
C2 C1 H1 120.4 130 . ?
C2 C1 H1 120.4 . . ?
C1 C2 C1 120.7(16) . 165 ?
C1 C2 C3 119.5(8) . . ?
C1 C2 C3 119.5(8) 165 . ?
O1 C3 O1 126.6(15) . 165 ?
O1 C3 C2 116.6(7) . . ?
O1 C3 C2 116.6(7) 165 . ?
C4 N1 C4 109.471(2) 122 148 ?
C4 N1 C4 109.471(1) 122 75 ?
C4 N1 C4 109.471(2) 148 75 ?
C4 N1 C4 109.471(1) 122 . ?
C4 N1 C4 109.471(5) 148 . ?
C4 N1 C4 109.471(1) 75 . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Si1 O4 O4 120.000(1) 99_556 . . 4 ?
O4 Si1 O4 O4 -60.000(1) 3 . . 4 ?
O4 Si1 O4 O4 180.000(1) 100_556 . . 4 ?
O4 Si1 O4 O4 -120.000(2) 2 . . 4 ?
O4 Si1 O4 O4 60.000(2) 98_556 . . 4 ?
O4 Si1 O4 O4 180.0 3 . . 99_556 ?
O4 Si1 O4 O4 60.000(0) 100_556 . . 99_556 ?
O4 Si1 O4 O4 120.000(0) 2 . . 99_556 ?
O4 Si1 O4 O4 -60.000(0) 98_556 . . 99_556 ?
O4 Si1 O4 O4 -120.000(0) 4 . . 99_556 ?
O4 Si1 O4 O4 -120.000(1) 99_556 . . 2 ?
O4 Si1 O4 O4 60.000(1) 3 . . 2 ?
O4 Si1 O4 O4 -60.000(2) 100_556 . . 2 ?
O4 Si1 O4 O4 180.000(2) 98_556 . . 2 ?
O4 Si1 O4 O4 120.000(2) 4 . . 2 ?
O4 Si1 O4 Mo1 120.000(1) 99_556 . . . ?
O4 Si1 O4 Mo1 -60.000(0) 3 . . . ?
O4 Si1 O4 Mo1 180.000(0) 100_556 . . . ?
O4 Si1 O4 Mo1 -120.000(1) 2 . . . ?
O4 Si1 O4 Mo1 60.000(2) 98_556 . . . ?
O4 Si1 O4 Mo1 0.000(1) 4 . . . ?
O4 Si1 O4 W1 120.000(1) 99_556 . . . ?
O4 Si1 O4 W1 -60.000(0) 3 . . . ?
O4 Si1 O4 W1 180.000(0) 100_556 . . . ?
O4 Si1 O4 W1 -120.000(1) 2 . . . ?
O4 Si1 O4 W1 60.000(2) 98_556 . . . ?
O4 Si1 O4 W1 0.000(1) 4 . . . ?
O4 Si1 O4 W1 0.0 99_556 . . 130 ?
O4 Si1 O4 W1 180.0 3 . . 130 ?
O4 Si1 O4 W1 60.000(0) 100_556 . . 130 ?
O4 Si1 O4 W1 120.000(1) 2 . . 130 ?
O4 Si1 O4 W1 -60.000(0) 98_556 . . 130 ?
O4 Si1 O4 W1 -120.000(0) 4 . . 130 ?
O4 Si1 O4 Mo1 0.0 99_556 . . 130 ?
O4 Si1 O4 Mo1 180.0 3 . . 130 ?
O4 Si1 O4 Mo1 60.000(0) 100_556 . . 130 ?
O4 Si1 O4 Mo1 120.000(1) 2 . . 130 ?
O4 Si1 O4 Mo1 -60.000(0) 98_556 . . 130 ?
O4 Si1 O4 Mo1 -120.000(0) 4 . . 130 ?
O4 Si1 O4 W1 -120.000(1) 99_556 . . 2 ?
O4 Si1 O4 W1 60.000(0) 3 . . 2 ?
O4 Si1 O4 W1 -60.000(1) 100_556 . . 2 ?
O4 Si1 O4 W1 0.000(1) 2 . . 2 ?
O4 Si1 O4 W1 180.000(0) 98_556 . . 2 ?
O4 Si1 O4 W1 120.000(2) 4 . . 2 ?
O4 Si1 O4 Mo1 -120.000(1) 99_556 . . 2 ?
O4 Si1 O4 Mo1 60.000(0) 3 . . 2 ?
O4 Si1 O4 Mo1 -60.000(1) 100_556 . . 2 ?
O4 Si1 O4 Mo1 0.000(1) 2 . . 2 ?
O4 Si1 O4 Mo1 180.000(0) 98_556 . . 2 ?
O4 Si1 O4 Mo1 120.000(2) 4 . . 2 ?
C2 C1 C2 C1 2(3) 130 . . 165 ?
C2 C1 C2 C3 175.3(11) 130 . . . ?
Cu3 O1 C3 O1 0(2) . . . 165 ?
Cu3 O1 C3 C2 174.6(10) . . . . ?
C1 C2 C3 O1 -173.9(15) . . . . ?
C1 C2 C3 O1 -1(2) 165 . . . ?
C1 C2 C3 O1 1(2) . . . 165 ?
C1 C2 C3 O1 173.9(15) 165 . . 165 ?

_refine_diff_density_max         3.049
_refine_diff_density_min         -2.063
_refine_diff_density_rms         0.614


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1114 684 ' '
2 0.500 0.000 0.500 1114 684 ' '
3 0.500 0.500 0.000 1114 684 ' '
4 0.000 0.500 0.500 1114 684 ' '
_platon_squeeze_details          
;
SQUEEZE was used to mask numerous diffuse solvent water molecules and organic
 cations. The total solvent accessible void as found to contains 2736
 electrons. Based on the calculation results, elemental analysis and TG
 analysis, 3 [Me4N]+ and 24 H2O were directly added in the final molecular
 formula.
;

_vrf_CHEMW01_1                   
;
CHEMW01_ALERT_1_A

RESPONSE: Use of Platon SQUEEZE to remove disordered solvent. The accessible
solvent void in the crystal structure indicates that some more water molecules
and tetramethyl ammonium cations should exist in the structure, but cannot be
found from the weak residual electron peaks. Based on the TG analyses and
elemental analysis, another 24 water molecules and 3 tetramethyl ammonium
cations were included in the sum formula.
;

