# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_4_sq
_database_code_depnum_ccdc_archive 'CCDC 2005522'
loop_
_audit_author_name
_audit_author_address
'Pengpeng wpp'
;HLJU
China
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2019-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C864 H288 Cu192 N384 O608), 4(Mo1 O13 P0.25 V0.25 W1.75)'
_chemical_formula_sum            'C216 H72 Cu48 Mo4 N96 O204 P V W7'
_chemical_formula_weight         12078.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C N O P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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'
'-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, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+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'
'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, 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'
'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'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+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, 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'
'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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+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, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'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, 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'
'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'
'-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, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+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'
'-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, -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'
'-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'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+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, -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'
'-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'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+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, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-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, -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'
'-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'

_cell_length_a                   44.5464(2)
_cell_length_b                   44.5464(2)
_cell_length_c                   44.5464(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     88397.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13270
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6770
_cell_measurement_theta_min      3.2930
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             23152
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23710
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.464
_diffrn_reflns_theta_min         3.290
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 118.00   0.50    9.00    --   45.62 139.00-176.00   64
  2  ω     35.00  60.00   0.50   45.00    --  106.06 -53.00  62.00   50
  3  ω   -114.00 -85.00   0.50    9.00    --  -45.62-125.00-150.00   58
  4  ω    -68.00 -31.00   0.50   45.00    -- -102.00  61.00-120.00   74
  5  ω   -136.00 -90.00   0.50   45.00    -- -102.00 -40.00 163.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0127479000
_diffrn_orient_matrix_UB_12      0.0089419000
_diffrn_orient_matrix_UB_13      0.0309143000
_diffrn_orient_matrix_UB_21      0.0268648000
_diffrn_orient_matrix_UB_22      0.0153875000
_diffrn_orient_matrix_UB_23      -0.0155123000
_diffrn_orient_matrix_UB_31      -0.0177253000
_diffrn_orient_matrix_UB_32      0.0295867000
_diffrn_orient_matrix_UB_33      -0.0013443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4015
_reflns_number_total             4273
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.757
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      1.063
_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)+(0.1753P)²+765.7305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.2732
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{W1, V1, Mo1}
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(W1) = Uanis(V1) = Uanis(Mo1)
Uanis(O6B) = Uanis(O6A)
4. Others
 Fixed Sof: O9(0.08333) O10(0.25) W1(0.14583) P1(0.02083) O7(0.25) V1(0.02083)
 Mo1(0.08333) O6A(0.25) O6B(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
;
_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
Cu1 Cu 0.62657(2) 0.500000 0.62657(2) 0.0315(3) Uani 1 4 d S T P . .
Cu2 Cu 0.66866(2) 0.500000 0.66866(2) 0.0289(3) Uani 1 4 d S T P . .
Cu3 Cu 0.67622(4) 0.62291(5) 0.82378(4) 0.1330(11) Uani 1 2 d S T P . .
O2 O 0.64343(7) 0.53100(7) 0.68711(7) 0.0511(8) Uani 1 1 d . . . . .
O1 O 0.60808(7) 0.53112(7) 0.65132(7) 0.0509(8) Uani 1 1 d . . . . .
O5 O 0.6641(2) 0.6641(2) 0.8359(2) 0.102(5) Uani 1 6 d S T P . .
O4 O 0.70222(10) 0.500000 0.70222(10) 0.073(2) Uani 1 4 d S T P . .
C3 C 0.60491(11) 0.56639(10) 0.69030(11) 0.0501(11) Uani 1 1 d . . . . .
C2 C 0.57939(10) 0.57939(10) 0.67720(15) 0.0474(13) Uani 1 2 d S T P . .
H2 H 0.571127 0.571127 0.659904 0.057 Uiso 1 2 calc RS T P . .
C1 C 0.61990(10) 0.54067(9) 0.67513(10) 0.0425(9) Uani 1 1 d . . . . .
N1 N 0.6443(2) 0.62389(16) 0.79352(17) 0.133(4) Uani 1 1 d . . . . .
C4 C 0.61633(12) 0.57802(12) 0.71646(13) 0.0621(14) Uani 1 1 d . . . . .
H4 H 0.633092 0.569107 0.725153 0.074 Uiso 1 1 calc R . . . .
N2 N 0.64041(17) 0.60530(16) 0.77049(15) 0.112(3) Uani 1 1 d . . . . .
C5 C 0.60317(17) 0.60317(17) 0.7304(2) 0.077(3) Uani 1 2 d S T P . .
O9 O 0.7302(3) 0.7302(3) 0.7698(3) 0.085(6) Uani 0.5 6 d S T P . .
C6 C 0.6166(2) 0.6166(2) 0.7569(2) 0.090(3) Uani 1 2 d S T P . .
O8 O 0.7190(2) 0.6761(3) 0.7810(2) 0.157(5) Uani 1 2 d S T P . .
O3 O 0.59298(13) 0.500000 0.59298(13) 0.154(6) Uani 1 4 d S TU P . .
O10 O 0.6809(3) 0.7245(3) 0.7245(3) 0.127(8) Uani 0.5 2 d S T P . .
W1 W 0.69341(2) 0.69341(2) 0.75190(3) 0.0946(5) Uani 0.2917 2 d S T P . .
P1 P 0.750000 0.750000 0.750000 0.064(3) Uani 0.4999 24 d S T P . .
O7 O 0.6676(3) 0.6676(3) 0.7440(4) 0.133(7) Uani 0.5 2 d S T P . .
V1 V 0.69341(2) 0.69341(2) 0.75190(3) 0.0946(5) Uani 0.0417 2 d S T P . .
Mo1 Mo 0.69341(2) 0.69341(2) 0.75190(3) 0.0946(5) Uani 0.1667 2 d S T P . .
O6A O 0.7042(6) 0.5984(7) 0.7958(6) 0.189(13) Uani 0.5 2 d S T P A 2
O6B O 0.6820(6) 0.5805(7) 0.8180(6) 0.189(13) Uani 0.5 2 d S T P A 1


_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
Cu1 Cu2 2.6514(13) . ?
Cu1 O1 1.953(3) . ?
Cu1 O1 1.954(3) 99_565 ?
Cu1 O1 1.954(3) 120 ?
Cu1 O1 1.954(3) 22_565 ?
Cu1 O3 2.116(8) . ?
Cu2 O2 1.961(3) 22_565 ?
Cu2 O2 1.961(3) . ?
Cu2 O2 1.961(3) 99_565 ?
Cu2 O2 1.961(3) 120 ?
Cu2 O4 2.114(6) . ?
Cu3 O5 1.987(4) . ?
Cu3 N1 1.960(5) . ?
Cu3 N1 1.960(5) 166_656 ?
Cu3 O6A 2.07(3) . ?
Cu3 O6B 1.92(3) . ?
O2 C1 1.253(5) . ?
O1 C1 1.258(5) . ?
C3 C2 1.403(5) . ?
C3 C1 1.489(6) . ?
C3 C4 1.373(7) . ?
N1 N1 1.285(11) 110 ?
N1 N2 1.330(7) . ?
C4 C5 1.409(6) . ?
N2 C6 1.320(7) . ?
C5 C6 1.453(11) . ?
O9 W1 2.449(15) . ?
O9 W1 2.449(15) 56_656 ?
O9 W1 2.449(15) 35_566 ?
O9 P1 1.53(3) . ?
O8 W1 1.890(5) 56_656 ?
O8 W1 1.890(5) . ?
O10 W1 1.928(4) . ?
O10 W1 1.928(4) 9 ?
W1 O7 1.662(19) . ?

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 Cu1 Cu2 84.22(9) . . ?
O1 Cu1 Cu2 84.22(9) 22_565 . ?
O1 Cu1 Cu2 84.22(9) 120 . ?
O1 Cu1 Cu2 84.22(9) 99_565 . ?
O1 Cu1 O1 168.44(18) 120 99_565 ?
O1 Cu1 O1 90.4(2) . 99_565 ?
O1 Cu1 O1 90.4(2) 120 22_565 ?
O1 Cu1 O1 88.4(2) 22_565 99_565 ?
O1 Cu1 O1 168.44(18) . 22_565 ?
O1 Cu1 O1 88.4(2) . 120 ?
O1 Cu1 O3 95.78(9) . . ?
O1 Cu1 O3 95.78(9) 22_565 . ?
O1 Cu1 O3 95.78(9) 120 . ?
O1 Cu1 O3 95.78(9) 99_565 . ?
O3 Cu1 Cu2 180.0(2) . . ?
O2 Cu2 Cu1 83.75(9) 22_565 . ?
O2 Cu2 Cu1 83.75(9) 99_565 . ?
O2 Cu2 Cu1 83.75(9) 120 . ?
O2 Cu2 Cu1 83.75(9) . . ?
O2 Cu2 O2 89.5(2) 99_565 . ?
O2 Cu2 O2 167.50(18) 22_565 . ?
O2 Cu2 O2 167.51(18) 99_565 120 ?
O2 Cu2 O2 89.1(2) 120 . ?
O2 Cu2 O2 89.5(2) 22_565 120 ?
O2 Cu2 O2 89.1(2) 22_565 99_565 ?
O2 Cu2 O4 96.25(9) 120 . ?
O2 Cu2 O4 96.25(9) 22_565 . ?
O2 Cu2 O4 96.25(9) . . ?
O2 Cu2 O4 96.25(9) 99_565 . ?
O4 Cu2 Cu1 180.00(4) . . ?
O5 Cu3 O6A 144.5(13) . . ?
N1 Cu3 O5 88.24(17) 166_656 . ?
N1 Cu3 O5 88.23(17) . . ?
N1 Cu3 N1 176.0(4) . 166_656 ?
N1 Cu3 O6A 92.0(2) . . ?
N1 Cu3 O6A 92.0(2) 166_656 . ?
O6B Cu3 O5 168.2(13) . . ?
O6B Cu3 N1 91.54(19) . . ?
O6B Cu3 N1 91.53(19) . 166_656 ?
C1 O2 Cu2 122.9(3) . . ?
C1 O1 Cu1 122.6(3) . . ?
Cu3 O5 Cu3 115.4(4) . 56_656 ?
Cu3 O5 Cu3 115.4(4) . 35_566 ?
Cu3 O5 Cu3 115.4(4) 56_656 35_566 ?
C2 C3 C1 119.5(4) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 C1 120.6(4) . . ?
C3 C2 C3 119.7(6) . 110 ?
O2 C1 O1 126.4(4) . . ?
O2 C1 C3 116.5(4) . . ?
O1 C1 C3 117.1(4) . . ?
N1 N1 Cu3 121.93(16) 110 . ?
N1 N1 N2 110.4(3) 110 . ?
N2 N1 Cu3 127.7(4) . . ?
C3 C4 C5 121.3(4) . . ?
C6 N2 N1 102.7(5) . . ?
C4 C5 C4 117.9(6) . 110 ?
C4 C5 C6 120.9(3) 110 . ?
C4 C5 C6 121.0(3) . . ?
W1 O9 W1 89.4(7) 35_566 56_656 ?
W1 O9 W1 89.4(7) 56_656 . ?
W1 O9 W1 89.4(7) 35_566 . ?
P1 O9 W1 125.7(5) . . ?
P1 O9 W1 125.7(5) . 35_566 ?
P1 O9 W1 125.7(5) . 56_656 ?
N2 C6 N2 113.7(7) . 110 ?
N2 C6 C5 123.1(4) 110 . ?
N2 C6 C5 123.1(4) . . ?
W1 O8 W1 131.4(7) 56_656 . ?
W1 O10 W1 145.6(8) 9 . ?
O8 W1 O9 69.2(5) . . ?
O8 W1 O9 69.2(5) 35_566 . ?
O8 W1 O8 91.3(6) . 35_566 ?
O8 W1 O10 154.3(6) . . ?
O8 W1 O10 154.3(6) 35_566 5 ?
O8 W1 O10 83.3(6) 35_566 . ?
O8 W1 O10 83.3(6) . 5 ?
O10 W1 O9 85.4(5) . . ?
O10 W1 O9 85.4(5) 5 . ?
O10 W1 O10 90.8(9) . 5 ?
O7 W1 O9 173.2(9) . . ?
O7 W1 O8 106.3(6) . 35_566 ?
O7 W1 O8 106.3(6) . . ?
O7 W1 O10 99.3(6) . 5 ?
O7 W1 O10 99.3(6) . . ?
O9 P1 O9 109.471(4) 51_656 . ?
O9 P1 O9 109.472(4) 28_566 51_656 ?
O9 P1 O9 109.472(2) 74_665 . ?
O9 P1 O9 109.471(2) 28_566 . ?
O9 P1 O9 109.471(16) 74_665 51_656 ?
O9 P1 O9 109.471(9) 74_665 28_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.615
_oxdiff_exptl_absorpt_empirical_full_min 0.727
