# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_ddd_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2054498'
loop_
_audit_author_name
_audit_author_address
'Jiabin Liu '
;Heilongjiang University
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H36 Cu24 N48 O76, 2(Mo5 O20 Si0.5 V1)'
_chemical_formula_sum            'C108 H36 Cu24 Mo10 N48 O116 Si V2'
_chemical_formula_weight         6476.18
_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'
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'
V V 0.3005 0.5294 '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           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
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                   44.361(5)
_cell_length_b                   44.361(5)
_cell_length_c                   44.361(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     87298(30)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17209
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      24.98
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             24992
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1606
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            168970
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.978
_diffrn_reflns_theta_max         24.978
_diffrn_reflns_theta_min         3.279
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2662
_reflns_number_total             3732
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.111
_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     141
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1129P)²+2877.4314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Mo1, V1}
3. Uiso/Uaniso restraints and constraints
Uanis(Mo1) = Uanis(V1)
4. Others
 Fixed Sof: Mo1(0.41667) V1(0.08333)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.04062(15) 0.12027(16) 0.17477(16) 0.0391(16) Uani 1 1 d . . . . .
C3 C 0.06658(16) 0.10504(16) 0.19002(16) 0.0418(17) Uani 1 1 d . . . . .
C5 C 0.07983(17) 0.07983(17) 0.1776(2) 0.044(2) Uani 1 2 d S T P . .
H5 H 0.071477 0.071477 0.160279 0.052 Uiso 1 2 calc R U P . .
C6 C 0.10406(18) 0.10406(18) 0.2293(2) 0.048(3) Uani 1 2 d S T P . .
C7 C 0.07834(18) 0.11651(17) 0.21619(18) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.069012 0.132887 0.225375 0.061 Uiso 1 1 calc R U . . .
C53 C 0.1173(2) 0.1173(2) 0.2569(3) 0.059(3) Uani 1 2 d S T P . .
Cu1 Cu 0.12452(6) 0.17754(5) 0.32246(5) 0.1327(13) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 0.16859(2) 0.16859(2) 0.0309(4) Uani 1 4 d S T P . .
Cu3 Cu 0.000000 0.12651(2) 0.12651(2) 0.0320(4) Uani 1 4 d S T P . .
Mo1 Mo 0.19422(3) 0.25256(4) 0.19422(3) 0.1005(7) Uani 0.8333 2 d S T P . .
V1 V 0.19422(3) 0.25256(4) 0.19422(3) 0.1005(7) Uani 0.1667 2 d S T P . .
O1 O 0.1839(3) 0.22547(19) 0.22547(19) 0.102(4) Uani 1 2 d S T P . .
O2 O 0.16866(19) 0.2446(3) 0.16866(19) 0.117(4) Uani 1 2 d S T P . .
O3 O 0.2166(2) 0.2834(2) 0.1734(3) 0.098(3) Uani 1 2 d S T P . .
O4 O 0.2284(2) 0.2716(2) 0.2284(2) 0.082(5) Uani 1 6 d S T P . .
O5 O 0.03099(11) 0.14365(12) 0.18712(11) 0.0490(13) Uani 1 1 d . . . . .
O8 O 0.000000 0.20324(16) 0.20324(16) 0.078(4) Uani 1 4 d S T P . .
O6 O 0.03083(11) 0.10825(12) 0.15141(12) 0.0497(13) Uani 1 1 d . . . . .
O7 O 0.000000 0.0919(2) 0.0919(2) 0.139(9) Uani 1 4 d S T P . .
Si1 Si 0.250000 0.250000 0.250000 0.059(3) Uani 1 24 d S T P . .
O10 O 0.1000(5) 0.2055(4) 0.2945(4) 0.278(16) Uani 1 2 d S T P . .
O11 O 0.1661(3) 0.1661(3) 0.3339(3) 0.074(5) Uani 1 6 d S T P . .
N1 N 0.12549(17) 0.14614(18) 0.29195(18) 0.074(2) Uani 1 1 d . . . . .
N2 N 0.10680(18) 0.14182(19) 0.26983(18) 0.080(3) Uani 1 1 d . . . . .


_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
C2 C3 1.497(9) . ?
C2 O5 1.248(8) . ?
C2 O6 1.243(8) . ?
C3 C5 1.378(8) . ?
C3 C7 1.371(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(9) 104 ?
C6 C7 1.394(9) . ?
C6 C53 1.482(14) . ?
C7 H7 0.9300 . ?
C53 N2 1.314(9) . ?
C53 N2 1.314(9) 104 ?
Cu1 O10 2.063(18) . ?
Cu1 O11 1.980(5) . ?
Cu1 N1 1.943(7) . ?
Cu1 N1 1.943(7) 130 ?
Cu2 Cu3 2.640(2) . ?
Cu2 O5 1.947(5) 112 ?
Cu2 O5 1.947(5) 101 ?
Cu2 O5 1.947(5) . ?
Cu2 O5 1.947(5) 10 ?
Cu2 O8 2.174(10) . ?
Cu3 O6 1.936(5) 101 ?
Cu3 O6 1.936(5) . ?
Cu3 O6 1.936(5) 112 ?
Cu3 O6 1.936(5) 10 ?
Cu3 O7 2.169(13) . ?
Mo1 O1 1.891(3) 17 ?
Mo1 O1 1.891(3) . ?
Mo1 O2 1.642(13) . ?
Mo1 O3 1.926(6) 37 ?
Mo1 O3 1.926(6) . ?
Mo1 O4 2.305(11) . ?
O4 Si1 1.659(19) . ?
N1 N1 1.296(13) 104 ?
N1 N2 1.299(9) . ?

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
O5 C2 C3 116.1(6) . . ?
O6 C2 C3 116.9(6) . . ?
O6 C2 O5 127.0(6) . . ?
C5 C3 C2 120.9(7) . . ?
C7 C3 C2 120.5(6) . . ?
C7 C3 C5 118.5(7) . . ?
C3 C5 C3 122.2(9) 104 . ?
C3 C5 H5 118.9 . . ?
C3 C5 H5 118.9 104 . ?
C7 C6 C7 118.4(9) . 104 ?
C7 C6 C53 120.8(5) 104 . ?
C7 C6 C53 120.8(4) . . ?
C3 C7 C6 121.1(7) . . ?
C3 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N2 C53 C6 123.2(5) 104 . ?
N2 C53 C6 123.2(5) . . ?
N2 C53 N2 113.4(10) . 104 ?
O11 Cu1 O10 143.0(11) . . ?
N1 Cu1 O10 91.4(2) 130 . ?
N1 Cu1 O10 91.4(2) . . ?
N1 Cu1 O11 88.5(2) 130 . ?
N1 Cu1 O11 88.5(2) . . ?
N1 Cu1 N1 177.0(4) . 130 ?
O5 Cu2 Cu3 84.07(14) . . ?
O5 Cu2 Cu3 84.07(14) 10 . ?
O5 Cu2 Cu3 84.07(14) 101 . ?
O5 Cu2 Cu3 84.07(14) 112 . ?
O5 Cu2 O5 168.1(3) 101 112 ?
O5 Cu2 O5 88.9(3) . 112 ?
O5 Cu2 O5 89.9(3) 10 112 ?
O5 Cu2 O5 88.9(3) 10 101 ?
O5 Cu2 O5 168.1(3) . 10 ?
O5 Cu2 O5 89.9(3) . 101 ?
O5 Cu2 O8 95.93(14) . . ?
O5 Cu2 O8 95.93(14) 112 . ?
O5 Cu2 O8 95.93(14) 10 . ?
O5 Cu2 O8 95.93(14) 101 . ?
O8 Cu2 Cu3 180.0(3) . . ?
O6 Cu3 Cu2 83.82(15) 10 . ?
O6 Cu3 Cu2 83.83(15) . . ?
O6 Cu3 Cu2 83.82(15) 112 . ?
O6 Cu3 Cu2 83.82(15) 101 . ?
O6 Cu3 O6 89.9(3) 112 10 ?
O6 Cu3 O6 167.6(3) 112 101 ?
O6 Cu3 O6 88.8(3) . 112 ?
O6 Cu3 O6 88.8(3) 101 10 ?
O6 Cu3 O6 89.9(3) . 101 ?
O6 Cu3 O6 167.6(3) . 10 ?
O6 Cu3 O7 96.18(15) 101 . ?
O6 Cu3 O7 96.18(15) 112 . ?
O6 Cu3 O7 96.18(15) 10 . ?
O6 Cu3 O7 96.17(15) . . ?
O7 Cu3 Cu2 180.0(3) . . ?
O1 Mo1 O1 87.1(7) . 17 ?
O1 Mo1 O3 158.0(5) 17 37 ?
O1 Mo1 O3 87.6(5) . 37 ?
O1 Mo1 O3 87.6(5) 17 . ?
O1 Mo1 O3 158.0(5) . . ?
O1 Mo1 O4 84.8(5) . . ?
O1 Mo1 O4 84.8(5) 17 . ?
O2 Mo1 O1 101.7(5) . 17 ?
O2 Mo1 O1 101.7(5) . . ?
O2 Mo1 O3 100.2(5) . 37 ?
O2 Mo1 O3 100.2(5) . . ?
O2 Mo1 O4 170.9(6) . . ?
O3 Mo1 O3 89.4(7) . 37 ?
O3 Mo1 O4 73.5(4) . . ?
O3 Mo1 O4 73.5(4) 37 . ?
Mo1 O1 Mo1 150.9(7) . 9 ?
Mo1 O3 Mo1 120.2(6) 174 . ?
Mo1 O4 Mo1 92.8(5) 174 . ?
Mo1 O4 Mo1 92.8(5) 130 . ?
Mo1 O4 Mo1 92.8(5) 174 130 ?
Si1 O4 Mo1 123.2(4) . 174 ?
Si1 O4 Mo1 123.2(4) . . ?
Si1 O4 Mo1 123.2(4) . 130 ?
C2 O5 Cu2 121.9(4) . . ?
C2 O6 Cu3 122.9(5) . . ?
O4 Si1 O4 109.471(1) 148 75 ?
O4 Si1 O4 109.471(2) 148 . ?
O4 Si1 O4 109.471(2) 122 . ?
O4 Si1 O4 109.5 122 148 ?
O4 Si1 O4 109.471(5) 122 75 ?
O4 Si1 O4 109.5 75 . ?
Cu1 O11 Cu1 114.3(4) 165 104 ?
Cu1 O11 Cu1 114.3(4) 104 . ?
Cu1 O11 Cu1 114.3(4) 165 . ?
N1 N1 Cu1 121.5(2) 104 . ?
N1 N1 N2 110.3(4) 104 . ?
N2 N1 Cu1 128.2(5) . . ?
N1 N2 C53 103.0(7) . . ?

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
C2 C3 C5 C3 175.4(6) . . . 104 ?
C2 C3 C7 C6 -174.6(9) . . . . ?
C3 C2 O5 Cu2 174.0(5) . . . . ?
C3 C2 O6 Cu3 -174.1(5) . . . . ?
C5 C3 C7 C6 3.3(14) . . . . ?
C6 C53 N2 N1 -177.1(12) . . . . ?
C7 C3 C5 C3 -2.5(16) . . . 104 ?
C7 C6 C7 C3 -4.1(18) 104 . . . ?
C7 C6 C53 N2 -3(2) . . . . ?
C7 C6 C53 N2 3(2) 104 . . 104 ?
C7 C6 C53 N2 178.7(12) 104 . . . ?
C7 C6 C53 N2 -178.7(12) . . . 104 ?
C53 C6 C7 C3 177.6(10) . . . . ?
Cu1 N1 N2 C53 -178.1(9) . . . . ?
Mo1 O4 Si1 O4 60.000(1) 174 . . 122 ?
Mo1 O4 Si1 O4 180.000(2) 130 . . 75 ?
Mo1 O4 Si1 O4 180.000(1) . . . 122 ?
Mo1 O4 Si1 O4 -60.000(2) 174 . . 75 ?
Mo1 O4 Si1 O4 180.000(1) 174 . . 148 ?
Mo1 O4 Si1 O4 60.000(1) . . . 75 ?
Mo1 O4 Si1 O4 60.000(0) 130 . . 148 ?
Mo1 O4 Si1 O4 -60.000(1) . . . 148 ?
Mo1 O4 Si1 O4 -60.000(1) 130 . . 122 ?
O1 Mo1 O1 Mo1 23.3(17) 17 . . 9 ?
O2 Mo1 O1 Mo1 124.7(14) . . . 9 ?
O3 Mo1 O1 Mo1 -135.4(14) 37 . . 9 ?
O3 Mo1 O1 Mo1 -53(2) . . . 9 ?
O4 Mo1 O1 Mo1 -61.8(14) . . . 9 ?
O5 C2 C3 C5 -177.1(8) . . . . ?
O5 C2 C3 C7 0.7(11) . . . . ?
O5 C2 O6 Cu3 6.6(11) . . . . ?
O6 C2 C3 C5 3.4(12) . . . . ?
O6 C2 C3 C7 -178.8(7) . . . . ?
O6 C2 O5 Cu2 -6.6(11) . . . . ?
N1 N1 N2 C53 0.6(10) 104 . . . ?
N2 C53 N2 N1 -1.1(18) 104 . . . ?

_platon_squeeze_details          ?
_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 -0.006 -0.014 -0.007 58921 8882 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
