# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2036124'
loop_
_audit_author_name
_audit_author_address
'zheng Ming'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C264 H192 Cd6 N32 O120 Si3 V6 W30, 17(C3 H7 N O)'
_chemical_formula_sum            'C315 H311 Cd6 N49 O137 Si3 V6 W30'
_chemical_formula_weight         13554.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   29.8105(9)
_cell_length_b                   29.8105(9)
_cell_length_c                   29.8105(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26492(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    220.01
_cell_measurement_theta_max      26.895
_cell_measurement_theta_min      2.366
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.889
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.7639.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12656
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.976
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      220.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2082
_reflns_number_total             2752
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.935
_refine_diff_density_min         -2.277
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1046P)²+1411.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{W1, V1}
{V2, W2}
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(V2) = Uanis(W2)
Uanis(W1) = Uanis(V1)
4. Rigid body (RIGU) restrains
 N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 V2, O4, O3, V1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: W1(0.41667) W2(0.20833) O5(0.25) N1(0.5) C1(0.5) H1(0.5) C2(0.5)
 H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C6(0.5) H6(0.5) C7(0.5)
 H7(0.5) C8(0.5) H9(0.5) C10(0.5) C11(0.5) H11(0.5) V1(0.08333) V2(0.04167)
6.a Riding coordinates:
 C9(H9)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.94105(2) 0.58432(3) -0.05895(2) 0.0604(4) Uani 0.8333 2 d S T P A 1
W2 W 0.88390(3) 0.500000 0.000000 0.0501(4) Uani 0.8333 4 d S T P A 4
Cd1 Cd 0.750000 0.500000 0.000000 0.0399(5) Uani 1 8 d S T P . .
Si1 Si 1.000000 0.500000 0.000000 0.0225(18) Uani 1 16 d S T P A .
O1 O 0.8261(7) 0.500000 0.000000 0.080(7) Uani 1 4 d S T P A .
O2 O 0.9128(4) 0.6225(6) -0.0872(4) 0.093(6) Uani 1 2 d S T P . .
O3 O 0.9382(7) 0.6074(7) 0.000000 0.096(5) Uani 1 2 d S TU P . .
O4 O 0.8943(5) 0.5440(5) 0.0445(4) 0.097(4) Uani 1 1 d . U . . .
O5 O 0.9560(8) 0.5305(9) 0.000000 0.051(6) Uani 0.5 2 d S T P . .
N1 N 0.7447(8) 0.5372(8) 0.0675(7) 0.058(5) Uani 0.5 1 d . . P B -1
N2 N 0.7008(10) 0.7008(10) 0.2992(10) 0.098(12) Uani 1 6 d S T P . .
C1 C 0.7073(9) 0.5316(10) 0.0915(9) 0.061(7) Uani 0.5 1 d . . P B -1
H1 H 0.685761 0.510692 0.082000 0.074 Uiso 0.5 1 calc R U P B -1
C2 C 0.7736(10) 0.5896(9) 0.1224(12) 0.070(7) Uani 0.5 1 d . . P B -1
H2 H 0.797966 0.607454 0.131610 0.084 Uiso 0.5 1 calc R U P B -1
C3 C 0.6996(9) 0.5570(11) 0.1314(10) 0.063(6) Uani 0.5 1 d . . P B -1
H3 H 0.672295 0.553779 0.146846 0.076 Uiso 0.5 1 calc R U P B -1
C4 C 0.7613(11) 0.6328(10) 0.2114(12) 0.076(8) Uani 0.5 1 d . . P B -1
H4 H 0.790533 0.626143 0.201720 0.092 Uiso 0.5 1 calc R U P B -1
C5 C 0.7228(9) 0.6147(8) 0.1909(10) 0.058(5) Uani 0.5 1 d . . P B -1
C6 C 0.6826(11) 0.6229(11) 0.2030(13) 0.080(9) Uani 0.5 1 d . . P B -1
H6 H 0.658386 0.609616 0.187780 0.096 Uiso 0.5 1 calc R U P B -1
C7 C 0.6748(12) 0.6515(13) 0.2389(13) 0.101(12) Uani 0.5 1 d . . P B -1
H7 H 0.645172 0.658483 0.246964 0.121 Uiso 0.5 1 calc R U P B -1
C8 C 0.7095(12) 0.6696(10) 0.2626(12) 0.081(8) Uani 0.5 1 d . . P B -1
C9 C 0.7525(6) 0.6616(8) 0.2475(6) 0.074(5) Uani 1 2 d S T P . .
H9 H 0.776939 0.674459 0.263870 0.089 Uiso 0.5 1 d R U P B -1
C10 C 0.7314(9) 0.5860(10) 0.1475(11) 0.066(6) Uani 0.5 1 d . . P B -1
C11 C 0.7736(7) 0.5627(8) 0.0819(10) 0.056(6) Uani 0.5 1 d . . P B -1
H11 H 0.799481 0.565181 0.064142 0.067 Uiso 0.5 1 calc R U P B -1
V1 V 0.94105(2) 0.58432(3) -0.05895(2) 0.0604(4) Uani 0.1667 2 d S T P A 2
V2 V 0.88390(3) 0.500000 0.000000 0.0501(4) Uani 0.1667 4 d S T P A 3


_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 O2 1.646(16) . ?
W1 O3 1.890(8) . ?
W1 O3 1.890(8) 23_654 ?
W1 O4 1.889(12) 23_654 ?
W1 O4 1.889(12) 50 ?
W1 O5 2.420(18) . ?
W1 O5 2.421(18) 23_654 ?
W2 O1 1.72(2) . ?
W2 O4 1.891(13) 4_565 ?
W2 O4 1.891(13) 51_565 ?
W2 O4 1.891(13) 50 ?
W2 O4 1.892(13) . ?
W2 O5 2.33(3) . ?
W2 O5 2.33(3) 51_565 ?
Cd1 O1 2.27(2) 89_654 ?
Cd1 O1 2.27(2) . ?
Cd1 N1 2.30(2) . ?
Si1 O5 1.60(2) 69_664 ?
Si1 O5 1.60(2) 49_765 ?
Si1 O5 1.60(2) 21_656 ?
Si1 O5 1.60(2) . ?
Si1 O5 1.60(2) 71_666 ?
Si1 O5 1.60(2) 51_565 ?
Si1 O5 1.60(2) 3_755 ?
Si1 O5 1.60(2) 23_654 ?
O1 V2 1.72(2) . ?
O2 V1 1.646(17) . ?
O3 V1 1.890(8) . ?
O4 V2 1.892(13) . ?
O5 O5 1.82(5) 51_565 ?
O5 V1 2.420(18) . ?
O5 V2 2.33(3) . ?
N1 C1 1.33(3) . ?
N1 C11 1.23(3) . ?
N2 C8 1.46(3) . ?
C1 H1 0.9400 . ?
C1 C3 1.43(4) . ?
C2 H2 0.9400 . ?
C2 C10 1.47(4) . ?
C2 C11 1.45(4) . ?
C3 H3 0.9400 . ?
C3 C10 1.37(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.41(4) . ?
C4 C9 1.40(4) . ?
C5 C6 1.27(4) . ?
C5 C10 1.57(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.39(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.36(4) . ?
C8 C9 1.38(4) . ?
C9 H9 0.9564 . ?
C11 H11 0.9400 . ?

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
O2 W1 O3 101.5(8) . 23_654 ?
O2 W1 O3 101.5(8) . . ?
O2 W1 O4 100.4(7) . 23_654 ?
O2 W1 O4 100.4(7) . 50 ?
O2 W1 O5 157.4(5) . 23_654 ?
O2 W1 O5 157.4(5) . . ?
O3 W1 O3 87.1(12) . 23_654 ?
O3 W1 O5 95.9(9) . 23_654 ?
O3 W1 O5 64.8(8) . . ?
O3 W1 O5 64.8(8) 23_654 23_654 ?
O3 W1 O5 95.9(9) 23_654 . ?
O4 W1 O3 158.1(8) 50 23_654 ?
O4 W1 O3 158.1(8) 23_654 . ?
O4 W1 O3 89.3(7) 50 . ?
O4 W1 O3 89.3(7) 23_654 23_654 ?
O4 W1 O4 86.0(9) 23_654 50 ?
O4 W1 O5 94.1(7) 23_654 . ?
O4 W1 O5 63.2(7) 23_654 23_654 ?
O4 W1 O5 94.1(7) 50 23_654 ?
O4 W1 O5 63.2(7) 50 . ?
O5 W1 O5 45.1(10) . 23_654 ?
O1 W2 O4 99.5(4) . 4_565 ?
O1 W2 O4 99.5(4) . 50 ?
O1 W2 O4 99.5(4) . . ?
O1 W2 O4 99.5(4) . 51_565 ?
O1 W2 O5 157.1(6) . 51_565 ?
O1 W2 O5 157.0(6) . . ?
O4 W2 O4 87.8(8) 51_565 . ?
O4 W2 O4 89.1(8) 50 . ?
O4 W2 O4 161.1(9) 51_565 50 ?
O4 W2 O4 89.1(8) 4_565 51_565 ?
O4 W2 O4 161.1(9) 4_565 . ?
O4 W2 O4 87.8(8) 4_565 50 ?
O4 W2 O5 96.8(7) 51_565 . ?
O4 W2 O5 65.1(6) 51_565 51_565 ?
O4 W2 O5 96.8(7) 4_565 . ?
O4 W2 O5 65.1(6) 4_565 51_565 ?
O4 W2 O5 65.1(6) . . ?
O4 W2 O5 96.8(7) 50 51_565 ?
O4 W2 O5 96.8(7) . 51_565 ?
O4 W2 O5 65.1(6) 50 . ?
O5 W2 O5 45.9(13) . 51_565 ?
O1 Cd1 O1 180.0 89_654 . ?
O1 Cd1 N1 86.1(6) 89_654 . ?
O1 Cd1 N1 93.9(6) . . ?
O5 Si1 O5 108.9(10) 3_755 71_666 ?
O5 Si1 O5 69(2) 21_656 71_666 ?
O5 Si1 O5 71.1(10) 71_666 49_765 ?
O5 Si1 O5 108.9(10) 21_656 49_765 ?
O5 Si1 O5 71.1(10) 21_656 . ?
O5 Si1 O5 111(2) 21_656 23_654 ?
O5 Si1 O5 71.1(10) 3_755 23_654 ?
O5 Si1 O5 71.1(10) 51_565 71_666 ?
O5 Si1 O5 69(2) 3_755 49_765 ?
O5 Si1 O5 71.1(10) 69_664 49_765 ?
O5 Si1 O5 180.0 49_765 . ?
O5 Si1 O5 71.1(10) 21_656 3_755 ?
O5 Si1 O5 180.0(18) 69_664 21_656 ?
O5 Si1 O5 180.0(18) 51_565 3_755 ?
O5 Si1 O5 69(2) 69_664 23_654 ?
O5 Si1 O5 111(2) 69_664 71_666 ?
O5 Si1 O5 71.1(10) 69_664 51_565 ?
O5 Si1 O5 108.9(10) 69_664 . ?
O5 Si1 O5 108.9(10) 49_765 23_654 ?
O5 Si1 O5 69(2) 51_565 . ?
O5 Si1 O5 108.9(10) 21_656 51_565 ?
O5 Si1 O5 108.9(10) 71_666 . ?
O5 Si1 O5 111(2) 3_755 . ?
O5 Si1 O5 71.1(10) 23_654 . ?
O5 Si1 O5 108.9(10) 69_664 3_755 ?
O5 Si1 O5 108.9(10) 51_565 23_654 ?
O5 Si1 O5 111(2) 51_565 49_765 ?
O5 Si1 O5 180.0(18) 71_666 23_654 ?
W2 O1 Cd1 180.0 . . ?
V2 O1 Cd1 180.0 . . ?
W1 O3 W1 136.9(12) . 50 ?
V1 O3 W1 136.9(12) . 50 ?
W1 O5 W1 93.1(9) . 50 ?
W2 O5 W1 95.1(7) . 50 ?
Si1 O5 W1 121.9(8) . 50 ?
Si1 O5 W1 121.9(8) . . ?
Si1 O5 W2 122.3(15) . . ?
Si1 O5 O5 55.3(10) . 51_565 ?
Si1 O5 V1 121.9(8) . . ?
Si1 O5 V2 122.3(15) . . ?
O5 O5 W1 131.5(5) 51_565 . ?
O5 O5 W1 131.5(5) 51_565 50 ?
O5 O5 W2 67.1(6) 51_565 . ?
O5 O5 V1 131.5(5) 51_565 . ?
O5 O5 V2 67.1(6) 51_565 . ?
V1 O5 W1 93.1(9) . 50 ?
V2 O5 W1 95.1(7) . 50 ?
C1 N1 Cd1 117.7(17) . . ?
C11 N1 Cd1 123.9(19) . . ?
C11 N1 C1 118(2) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C3 121(3) . . ?
C3 C1 H1 119.5 . . ?
C10 C2 H2 123.8 . . ?
C11 C2 H2 123.8 . . ?
C11 C2 C10 112(2) . . ?
C1 C3 H3 119.6 . . ?
C10 C3 C1 121(3) . . ?
C10 C3 H3 119.6 . . ?
C5 C4 H4 122.7 . . ?
C9 C4 H4 122.7 . . ?
C9 C4 C5 115(3) . . ?
C4 C5 C10 116(3) . . ?
C6 C5 C4 125(3) . . ?
C6 C5 C10 119(3) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 N2 121(3) . . ?
C7 C8 C9 118(3) . . ?
C9 C8 N2 121(3) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 122(2) . . ?
C8 C9 H9 118.1 . . ?
C2 C10 C5 121(2) . . ?
C3 C10 C2 118(3) . . ?
C3 C10 C5 121(3) . . ?
N1 C11 C2 130(3) . . ?
N1 C11 H11 115.2 . . ?
C2 C11 H11 115.2 . . ?
O2 V1 O3 101.5(8) . 23_654 ?
O2 V1 O3 101.5(8) . . ?
O2 V1 O4 100.4(7) . 23_654 ?
O2 V1 O4 100.4(7) . 50 ?
O2 V1 O5 157.4(5) . 23_654 ?
O2 V1 O5 157.4(5) . . ?
O3 V1 O3 87.1(12) . 23_654 ?
O3 V1 O5 95.9(9) . 23_654 ?
O3 V1 O5 64.8(8) . . ?
O3 V1 O5 64.8(8) 23_654 23_654 ?
O3 V1 O5 95.9(9) 23_654 . ?
O4 V1 O3 158.1(8) 50 23_654 ?
O4 V1 O3 158.1(8) 23_654 . ?
O4 V1 O3 89.3(7) 50 . ?
O4 V1 O3 89.3(7) 23_654 23_654 ?
O4 V1 O4 86.0(9) 23_654 50 ?
O4 V1 O5 94.1(7) 23_654 . ?
O4 V1 O5 63.2(7) 23_654 23_654 ?
O4 V1 O5 94.1(7) 50 23_654 ?
O4 V1 O5 63.2(7) 50 . ?
O5 V1 O5 45.1(10) . 23_654 ?
O1 V2 O4 99.5(4) . 4_565 ?
O1 V2 O4 99.5(4) . 50 ?
O1 V2 O4 99.5(4) . . ?
O1 V2 O4 99.5(4) . 51_565 ?
O1 V2 O5 157.1(6) . 51_565 ?
O1 V2 O5 157.0(6) . . ?
O4 V2 O4 89.1(8) 4_565 51_565 ?
O4 V2 O4 161.1(9) 51_565 50 ?
O4 V2 O4 161.1(9) 4_565 . ?
O4 V2 O4 87.8(8) 4_565 50 ?
O4 V2 O4 89.1(8) 50 . ?
O4 V2 O4 87.8(8) 51_565 . ?
O4 V2 O5 96.8(7) . 51_565 ?
O4 V2 O5 96.8(7) 4_565 . ?
O4 V2 O5 65.1(6) 50 . ?
O4 V2 O5 65.1(6) 51_565 51_565 ?
O4 V2 O5 65.1(6) 4_565 51_565 ?
O4 V2 O5 96.8(7) 51_565 . ?
O4 V2 O5 65.1(6) . . ?
O4 V2 O5 96.8(7) 50 51_565 ?
O5 V2 O5 45.9(13) . 51_565 ?

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
Cd1 N1 C1 C3 -174(2) . . . . ?
Cd1 N1 C11 C2 177(2) . . . . ?
O2 W1 O3 W1 154.4(15) . . . 50 ?
O3 W1 O3 W1 -104.4(14) 23_654 . . 50 ?
O4 W1 O3 W1 54.0(16) 50 . . 50 ?
O4 W1 O3 W1 -24(3) 23_654 . . 50 ?
O5 W1 O3 W1 -40.1(17) 23_654 . . 50 ?
O5 W1 O3 W1 -6.5(14) . . . 50 ?
O5 Si1 O5 W1 -119.1(6) 23_654 . . 50 ?
O5 Si1 O5 W1 178.4(18) 71_666 . . . ?
O5 Si1 O5 W1 -58.8(12) 3_755 . . 50 ?
O5 Si1 O5 W1 -60.9(6) 69_664 . . . ?
O5 Si1 O5 W1 121.2(12) 51_565 . . 50 ?
O5 Si1 O5 W1 -1.6(18) 23_654 . . . ?
O5 Si1 O5 W1 119.1(6) 21_656 . . . ?
O5 Si1 O5 W1 1.5(18) 21_656 . . 50 ?
O5 Si1 O5 W1 58.8(12) 3_755 . . . ?
O5 Si1 O5 W1 60.9(6) 71_666 . . 50 ?
O5 Si1 O5 W1 -178.5(18) 69_664 . . 50 ?
O5 Si1 O5 W1 -121.2(12) 51_565 . . . ?
O5 Si1 O5 W2 60.3(6) 69_664 . . . ?
O5 Si1 O5 W2 -119.7(6) 21_656 . . . ?
O5 Si1 O5 W2 0.0 51_565 . . . ?
O5 Si1 O5 W2 119.7(6) 23_654 . . . ?
O5 Si1 O5 W2 -60.3(6) 71_666 . . . ?
O5 Si1 O5 W2 180.0 3_755 . . . ?
O5 Si1 O5 O5 -60.3(6) 71_666 . . 51_565 ?
O5 Si1 O5 O5 -119.7(6) 21_656 . . 51_565 ?
O5 Si1 O5 O5 180.0 3_755 . . 51_565 ?
O5 Si1 O5 O5 119.7(6) 23_654 . . 51_565 ?
O5 Si1 O5 O5 60.3(6) 69_664 . . 51_565 ?
O5 Si1 O5 V1 -60.9(6) 69_664 . . . ?
O5 Si1 O5 V1 58.8(12) 3_755 . . . ?
O5 Si1 O5 V1 -1.6(18) 23_654 . . . ?
O5 Si1 O5 V1 178.4(18) 71_666 . . . ?
O5 Si1 O5 V1 119.1(6) 21_656 . . . ?
O5 Si1 O5 V1 -121.2(12) 51_565 . . . ?
O5 Si1 O5 V2 -119.7(6) 21_656 . . . ?
O5 Si1 O5 V2 180.0 3_755 . . . ?
O5 Si1 O5 V2 0.0 51_565 . . . ?
O5 Si1 O5 V2 60.3(6) 69_664 . . . ?
O5 Si1 O5 V2 -60.3(6) 71_666 . . . ?
O5 Si1 O5 V2 119.7(6) 23_654 . . . ?
N1 C1 C3 C10 -4(5) . . . . ?
N2 C8 C9 C4 -178(3) . . . . ?
C1 N1 C11 C2 -1(5) . . . . ?
C1 C3 C10 C2 0(5) . . . . ?
C1 C3 C10 C5 179(3) . . . . ?
C4 C5 C6 C7 0(6) . . . . ?
C4 C5 C10 C2 -18(4) . . . . ?
C4 C5 C10 C3 162(3) . . . . ?
C5 C4 C9 C8 3(4) . . . . ?
C5 C6 C7 C8 -3(7) . . . . ?
C6 C5 C10 C2 156(3) . . . . ?
C6 C5 C10 C3 -23(5) . . . . ?
C6 C7 C8 N2 178(4) . . . . ?
C6 C7 C8 C9 5(6) . . . . ?
C7 C8 C9 C4 -5(5) . . . . ?
C9 C4 C5 C6 0(5) . . . . ?
C9 C4 C5 C10 174(3) . . . . ?
C10 C2 C11 N1 -3(5) . . . . ?
C10 C5 C6 C7 -174(4) . . . . ?
C11 N1 C1 C3 4(4) . . . . ?
C11 C2 C10 C3 3(4) . . . . ?
C11 C2 C10 C5 -176(2) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 1 0.966
0 0 2 1.366
1 1 2 1.673
0 2 2 1.932

_platon_squeeze_details          
;
TITL 1                I m -3 m     R = 0.12
CELL   29.8105   29.8105   29.8105     90.00     90.00     90.00
SPGR Im-3m
# Solvent Accessible Volume =     11202
# Electrons Found in S.A.V. =      3341
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 1.000 0.672-0.003 !       7.90 eA-3
Q102 0.500 0.617 0.000 !       7.53 eA-3
Q103 0.500 0.883 0.117 !       6.74 eA-3
C104 0.250 1.000 0.000 !       6.64 eA-3
Q105 0.373 1.000 0.000 !       6.36 eA-3
C106 0.169 0.497 0.172 !       6.31 eA-3
Q107 0.500 0.258-0.002 !       5.24 eA-3
Q108 0.500 0.500 0.000 !       3.58 eA-3
Q109 0.583 0.947 0.438 !       3.45 eA-3
Q110 0.559 0.679 0.085 !       3.21 eA-3
C111 0.142 0.502 0.141 !       2.83 eA-3
Q112 0.882 0.328 0.004 !       2.81 eA-3
C113 1.000 0.023 0.003 !       2.78 eA-3
C114 1.000 0.086-0.001 !       2.43 eA-3
Q115 0.937 0.454 0.063 !       2.41 eA-3
C116 0.057 0.292 0.053 !       2.08 eA-3
C117 0.063 0.938 0.062 !       2.08 eA-3
Q118 0.480 0.978 0.384 !       2.07 eA-3
C119 0.977 0.023 0.023 !       2.02 eA-3
C120 0.500 0.799 0.193 !       1.98 eA-3
Q121 0.139 0.530 0.169 !       1.84 eA-3
C122 0.139 0.858 0.142 !       1.73 eA-3
Q123 0.163 0.163 0.163 !       1.71 eA-3
Q124 0.303 0.838 0.044 !       1.70 eA-3
C125 0.219 0.995 0.023 !       1.66 eA-3
C126 0.977 0.975 0.148 !       1.66 eA-3
C127 0.500 0.585 0.249 !       1.66 eA-3
C128 0.500 0.615 0.202 !       1.65 eA-3
C129 0.008 0.123 0.013 !       1.65 eA-3
Q130 0.030 0.687 0.000 !       1.64 eA-3
C131 1.000 0.188 0.006 !       1.59 eA-3
C132 0.259 0.016 0.089 !       1.53 eA-3
C133 0.139 0.124 0.124 !       1.53 eA-3
C134 0.533 0.435 0.468 !       1.52 eA-3
C135 0.467 0.565 0.532 !       1.52 eA-3
C136 1.000 0.029 0.251 !       1.50 eA-3
C137 0.469 0.580 0.230 !       1.48 eA-3
Q138 0.591 0.541 0.032 !       1.47 eA-3
C139 0.626 0.377 0.398 !       1.47 eA-3
C140 0.856 0.910 0.149 !       1.47 eA-3
C141 0.044 0.044 0.044 !       1.46 eA-3
C142 1.000 0.041 0.282 !       1.46 eA-3
C143 0.534 0.421 0.437 !       1.45 eA-3
C144 0.966 0.079 0.063 !       1.45 eA-3
C145 0.466 0.579 0.563 !       1.45 eA-3
C146 0.466 0.563 0.579 !       1.45 eA-3
C147 0.607 0.228 0.496 !       1.42 eA-3
Q148 0.876 0.526 0.147 !       1.42 eA-3
C149 0.500 0.651 0.218 !       1.41 eA-3
C150 0.644 0.647 0.475 !       1.40 eA-3
C151 0.726 0.062 0.001 !       1.40 eA-3
Q152 0.090 0.500 0.562 !       1.39 eA-3
Q153 0.590 1.000 0.062 !       1.39 eA-3
Q154 0.063 0.996 0.594 !       1.39 eA-3
Q155 0.408 0.945 0.982 !       1.38 eA-3
Q156 0.189 0.814 0.186 !       1.36 eA-3
Q157 0.054 0.293 0.419 !       1.35 eA-3
C158 0.029 0.732 0.029 !       1.35 eA-3
C159 1.000 0.049 0.115 !       1.34 eA-3
Q160 0.533 0.859-0.002 !       1.32 eA-3
C161 0.471 0.642 0.225 !       1.29 eA-3
C162 0.280 0.038 0.121 !       1.29 eA-3
C163 0.166 0.049 0.165 !       1.29 eA-3
Q164 0.332 0.116 0.116 !       1.26 eA-3
C165 0.148 0.105 0.104 !       1.23 eA-3
Q166 0.729 0.278 0.123 !       1.21 eA-3
Q167 1.000 0.355 0.470 !       1.21 eA-3
C168 0.500 0.587 0.442 !       1.18 eA-3
C169 0.905 0.036 0.941 !       1.17 eA-3
C170 0.524 0.687 0.471 !       1.17 eA-3
Q171 0.873 0.545 0.038 !       1.17 eA-3
C172 0.021 0.925 0.977 !       1.17 eA-3
C173 1.000 0.156-0.003 !       1.16 eA-3
C174 0.122 0.094-0.004 !       1.15 eA-3
C175 0.796 0.455 0.477 !       1.15 eA-3
C176 0.641 0.521 0.204 !       1.15 eA-3
Q177 0.165 0.469 0.029 !       1.13 eA-3
C178 0.880 0.885 0.036 !       1.12 eA-3
Q179 0.759 0.756 0.165 !       1.12 eA-3
Q180 0.296 0.906 0.463 !       1.11 eA-3
C181 0.488 0.396 0.464 !       1.11 eA-3
C182 0.035 0.008 0.049 !       1.11 eA-3
C183 0.048 0.126 0.047 !       1.10 eA-3
Q184 0.436 0.559 0.134 !       1.10 eA-3
Q185 0.576 0.087 0.087 !       1.09 eA-3
Q186 0.765 0.677 0.356 !       1.08 eA-3
C187 0.820 0.234 0.002 !       1.05 eA-3
C188 0.087 0.179 0.094 !       1.05 eA-3
C189 0.906 0.014 0.104 !       1.05 eA-3
Q190 0.979 0.821 0.422 !       1.03 eA-3
Q191 0.408 0.205 0.432 !       1.02 eA-3
Q192 0.420 0.172 0.325 !       1.02 eA-3
Q193 0.938 0.414 0.063 !       1.01 eA-3
C194 0.067 0.087 0.148 !       1.00 eA-3
Q195 0.314 0.420 0.212 !       1.00 eA-3
Q196 0.964 0.959 0.363 !       1.00 eA-3
C197 0.561 0.567 0.249 !       0.99 eA-3
Q198 0.467 1.000 0.023 !       0.99 eA-3
C199 0.239 0.520 0.245 !       0.99 eA-3
;
_platon_squeeze_special_details  ?
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 5617 1693 ' '
2 0.500 0.500 0.500 5617 1693 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
