# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_a01
_database_code_depnum_ccdc_archive 'CCDC 2493449'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H64 Cu8.50 N24 Na O50 P W11.50'
_chemical_formula_weight         4773.79

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'
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'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.447(3)
_cell_length_b                   12.6282(11)
_cell_length_c                   28.313(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.361(5)
_cell_angle_gamma                90
_cell_volume                     10171.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    18339
_cell_measurement_theta_min      3.319
_cell_measurement_theta_max      53.797

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.118
_exptl_crystal_F_000             8750
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    14.804
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '\w scans'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64351
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8944
_reflns_number_gt                6868
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.1533P)²+731.2932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8944
_refine_ls_number_parameters     788
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.2708
_refine_ls_wR_factor_gt          0.2568
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_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 0.37747(3) 0.23517(9) 0.77603(3) 0.0545(3) Uani 1 1 d . . . . .
W2 W 0.47296(3) 0.23208(9) 0.62615(3) 0.0554(3) Uani 1 1 d . . . . .
W3 W 0.45306(4) 0.03465(10) 0.82464(4) 0.0612(4) Uani 1 1 d . . . . .
W4 W 0.42498(3) 0.42927(10) 0.70272(4) 0.0561(5) Uani 0.916(9) 1 d . . P A 1
W5 W 0.42684(3) 0.03480(10) 0.70139(4) 0.0570(5) Uani 0.909(9) 1 d . . P A 1
W6 W 0.54703(4) 0.42889(10) 0.67594(4) 0.0555(5) Uani 0.886(8) 1 d . . P A 1
Cu4 Cu 0.42498(3) 0.42927(10) 0.70272(4) 0.0561(5) Uani 0.084(9) 1 d . . P A 2
Cu5 Cu 0.42684(3) 0.03480(10) 0.70139(4) 0.0570(5) Uani 0.091(9) 1 d . . P A 2
Cu6 Cu 0.54703(4) 0.42889(10) 0.67594(4) 0.0555(5) Uani 0.114(8) 1 d . . P A 2
Cu1 Cu 0.21054(9) 0.3724(2) 0.53067(10) 0.0455(6) Uani 1 1 d . . . . .
Cu2 Cu 0.21611(10) 0.6183(2) 0.46231(9) 0.0470(6) Uani 1 1 d . . . . .
Cu3 Cu 0.19283(9) 0.1418(2) 0.56564(10) 0.0472(6) Uani 1 1 d . . . . .
Cu7 Cu 0.31388(10) 0.6513(2) 0.55868(10) 0.0488(7) Uani 1 1 d . . . . .
P1 P 0.500000 0.2315(5) 0.750000 0.0189(11) Uani 1 2 d S T P A .
Na1 Na 0.500000 0.6295(14) 0.750000 0.127(8) Uani 1 2 d S T P A .
O1 O 0.5662(7) 0.4894(17) 0.7361(6) 0.073(5) Uani 1 1 d . . . . .
O2 O 0.3989(6) 0.3378(14) 0.8184(5) 0.059(4) Uani 1 1 d . . . . .
O3 O 0.4861(5) 0.4811(14) 0.6876(7) 0.072(6) Uani 1 1 d . . . . .
O4 O 0.4603(5) 0.2367(16) 0.5682(5) 0.065(5) Uani 1 1 d . . . . .
O5 O 0.3194(5) 0.2286(14) 0.7889(5) 0.052(4) Uani 1 1 d . . . . .
O6 O 0.5203(5) 0.1256(15) 0.6302(7) 0.068(5) Uani 1 1 d . . . . .
O7 O 0.4317(5) 0.3300(17) 0.6525(7) 0.075(6) Uani 1 1 d . . . . .
O8 O 0.3781(7) 0.3391(16) 0.7294(5) 0.072(5) Uani 1 1 d . . . . .
O9 O 0.4043(7) 0.1342(16) 0.8176(5) 0.076(6) Uani 1 1 d . . . . .
O10 O 0.4383(7) -0.0157(18) 0.7623(6) 0.080(6) Uani 1 1 d . . . . .
O11 O 0.4276(6) -0.0581(15) 0.8589(7) 0.073(5) Uani 1 1 d . . . . .
O12 O 0.5662(6) 0.5262(16) 0.6375(6) 0.070(5) Uani 1 1 d . . . . .
O13 O 0.3899(6) 0.5240(16) 0.6786(7) 0.075(5) Uani 1 1 d . . . . .
O14 O 0.4315(5) 0.1249(15) 0.6487(7) 0.075(6) Uani 1 1 d . . . . .
O15 O 0.3837(7) 0.1315(16) 0.7276(5) 0.079(6) Uani 1 1 d . . . . .
O16 O 0.4859(5) -0.0242(15) 0.6827(7) 0.072(5) Uani 1 1 d . . . . .
O17 O 0.5213(5) 0.3323(16) 0.6328(7) 0.073(5) Uani 1 1 d . . . . .
O18 O 0.3916(6) -0.0600(17) 0.6804(8) 0.083(6) Uani 1 1 d . . . . .
N11 N 0.2153(5) 0.6221(11) 0.5326(5) 0.029(3) Uani 1 1 d . . . . .
N9 N 0.2835(5) 0.6178(11) 0.4560(5) 0.030(3) Uani 1 1 d . . . . .
N12 N 0.2480(5) 0.6350(11) 0.5676(5) 0.032(3) Uani 1 1 d . U . . .
N7 N 0.3843(5) 0.6390(12) 0.5524(6) 0.038(4) Uani 1 1 d . . . . .
N10 N 0.1470(6) 0.6048(11) 0.4712(6) 0.039(4) Uani 1 1 d . . . . .
N8 N 0.3153(6) 0.6280(11) 0.4910(5) 0.035(3) Uani 1 1 d . . . . .
C8 C 0.3369(9) 0.1354(15) 0.5665(9) 0.053(6) Uani 1 1 d . . . . .
H8A H 0.368013 0.137744 0.554595 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1851(8) 0.3928(16) 0.6345(7) 0.043(5) Uani 1 1 d . . . . .
H9A H 0.153097 0.392298 0.624728 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1964(9) 0.399(2) 0.6840(8) 0.062(6) Uani 1 1 d . . . . .
H10A H 0.172719 0.401475 0.707430 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2445(8) 0.4017(15) 0.6957(7) 0.042(5) Uani 1 1 d . . . . .
H11A H 0.253652 0.404315 0.727989 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2767(7) 0.4007(15) 0.6633(7) 0.040(4) Uani 1 1 d . . . . .
H12A H 0.308853 0.404336 0.672412 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2651(6) 0.3944(13) 0.6160(6) 0.031(4) Uani 1 1 d . U . . .
C14 C 0.2971(6) 0.3896(13) 0.5775(7) 0.037(4) Uani 1 1 d . . . . .
C15 C 0.3460(6) 0.3974(14) 0.5741(7) 0.037(4) Uani 1 1 d . . . . .
H15A H 0.368261 0.408476 0.598829 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3543(7) 0.3854(16) 0.5272(7) 0.040(4) Uani 1 1 d . . . . .
H16A H 0.384819 0.384751 0.513743 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0662(6) 0.308(2) 0.5488(8) 0.049(5) Uani 1 1 d . . . . .
H17A H 0.060867 0.377166 0.534360 0.074 Uiso 1 1 calc R U . . .
H17B H 0.051634 0.252706 0.529085 0.074 Uiso 1 1 calc R U . . .
H17C H 0.052233 0.306203 0.580325 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1180(6) 0.2873(16) 0.5527(7) 0.036(4) Uani 1 1 d . . . . .
C21 C 0.4171(7) 0.6413(18) 0.5858(10) 0.059(6) Uani 1 1 d . . . . .
H21A H 0.407571 0.654750 0.617352 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4631(8) 0.6257(19) 0.5776(13) 0.073(9) Uani 1 1 d . . . . .
H22A H 0.485014 0.625403 0.603029 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4779(8) 0.6105(14) 0.5326(11) 0.060(7) Uani 1 1 d . . . . .
H23A H 0.510233 0.600579 0.525838 0.072 Uiso 1 1 calc R U . . .
C24 C 0.4441(9) 0.6097(19) 0.4962(11) 0.068(7) Uani 1 1 d . . . . .
H24A H 0.453370 0.600224 0.464312 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3974(7) 0.6227(15) 0.5071(9) 0.048(5) Uani 1 1 d . . . . .
C26 C 0.3595(7) 0.6139(13) 0.4728(7) 0.039(5) Uani 1 1 d . . . . .
O19 O 0.4581(9) 0.159(2) 0.7577(11) 0.052(8) Uani 0.5 1 d . . P . .
O20 O 0.4577(6) 0.2992(15) 0.7577(6) 0.012(4) Uani 0.5 1 d . U P A .
O21 O 0.4924(7) 0.1641(17) 0.7057(7) 0.023(5) Uani 0.5 1 d . U P A .
O22 O 0.4922(9) 0.295(2) 0.7061(10) 0.041(6) Uani 0.5 1 d . U P . .
O1A O 0.1439(4) 0.3570(11) 0.5366(5) 0.040(3) Uani 1 1 d . . . . .
O2A O 0.1302(5) 0.2022(11) 0.5703(5) 0.044(3) Uani 1 1 d . . . . .
O3A O 0.2916(5) 0.8727(10) 0.6059(5) 0.043(3) Uani 1 1 d . . . . .
O4A O 0.3205(5) 0.7149(11) 0.6214(5) 0.048(4) Uani 1 1 d . . . . .
N1 N 0.1998(6) 0.1318(13) 0.6364(6) 0.043(4) Uani 1 1 d . . . . .
N2 N 0.2600(5) 0.1254(11) 0.5689(5) 0.031(3) Uani 1 1 d . . . . .
N3 N 0.2966(5) 0.1278(9) 0.5393(6) 0.030(3) Uani 1 1 d . . . . .
N4 N 0.2197(5) 0.3875(11) 0.6014(5) 0.030(3) Uani 1 1 d . . . . .
N5 N 0.2795(5) 0.3791(10) 0.5332(5) 0.029(3) Uani 1 1 d . . . . .
N6 N 0.3137(5) 0.3743(11) 0.5016(5) 0.029(3) Uani 1 1 d . . . . .
C1 C 0.1640(8) 0.1283(18) 0.6684(7) 0.049(5) Uani 1 1 d . . . . .
H1A H 0.132444 0.137111 0.657995 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1734(10) 0.112(2) 0.7153(9) 0.067(7) Uani 1 1 d . . . . .
H2A H 0.148552 0.100470 0.736922 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2197(10) 0.1131(19) 0.7308(8) 0.065(7) Uani 1 1 d . . . . .
H3A H 0.226250 0.108821 0.763732 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2557(9) 0.1201(16) 0.7001(7) 0.049(5) Uani 1 1 d . . . . .
H4A H 0.287409 0.118533 0.710962 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2453(8) 0.1296(14) 0.6518(8) 0.049(5) Uani 1 1 d . . . . .
C6 C 0.2785(7) 0.1305(13) 0.6139(7) 0.036(4) Uani 1 1 d . . . . .
C7 C 0.3257(7) 0.1387(17) 0.6110(8) 0.047(5) Uani 1 1 d . . . . .
H7A H 0.346951 0.145669 0.636833 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3542(7) 0.5963(17) 0.4243(7) 0.047(5) Uani 1 1 d . . . . .
H27A H 0.378836 0.583304 0.402565 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3087(11) 0.6010(17) 0.4141(8) 0.062(7) Uani 1 1 d . . . . .
H28A H 0.295276 0.594089 0.383451 0.074 Uiso 1 1 calc R U . . .
C29 C 0.1125(7) 0.5964(15) 0.4396(8) 0.043(5) Uani 1 1 d . . . . .
H29A H 0.121182 0.594782 0.407307 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0674(8) 0.5900(17) 0.4490(10) 0.059(7) Uani 1 1 d . . . . .
H30A H 0.045239 0.577400 0.424364 0.071 Uiso 1 1 calc R U . . .
C31 C 0.0520(8) 0.603(2) 0.4973(10) 0.062(7) Uani 1 1 d . . . . .
H31A H 0.019767 0.606309 0.505702 0.074 Uiso 1 1 calc R U . . .
C32 C 0.0871(7) 0.6085(17) 0.5293(9) 0.053(6) Uani 1 1 d . . . . .
H32A H 0.079235 0.608639 0.561831 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1321(6) 0.6141(13) 0.5178(7) 0.037(4) Uani 1 1 d . . . . .
C34 C 0.1727(6) 0.6210(15) 0.5507(7) 0.038(4) Uani 1 1 d . . . . .
C35 C 0.1766(8) 0.6338(16) 0.5985(7) 0.043(5) Uani 1 1 d . . . . .
H35A H 0.150974 0.635104 0.619871 0.052 Uiso 1 1 d R U . . .
C36 C 0.2222(8) 0.6409(14) 0.6075(6) 0.040(5) Uani 1 1 d . . . . .
H36A H 0.233658 0.654422 0.638497 0.048 Uiso 1 1 d R U . . .
C37 C 0.2979(8) 0.817(2) 0.6862(8) 0.063(7) Uani 1 1 d . . . . .
H37A H 0.311340 0.755552 0.702895 0.095 Uiso 1 1 calc R U . . .
H37B H 0.313230 0.881595 0.697358 0.095 Uiso 1 1 calc R U . . .
H37C H 0.264127 0.820607 0.692463 0.095 Uiso 1 1 calc R U . . .
C38 C 0.3058(8) 0.8044(16) 0.6337(7) 0.043(5) Uani 1 1 d . . . . .
O1W O 0.422(3) 0.734(5) 0.716(3) 0.14(2) Uani 0.5 1 d . U P A .
O2W O 0.471(4) 0.735(6) 0.816(4) 0.19(3) Uani 0.5 1 d . U P A .


_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 O5 1.696(13) . ?
W1 O8 1.861(16) . ?
W1 O2 1.865(16) . ?
W1 O9 1.893(17) . ?
W1 O15 1.906(17) . ?
W1 O20 2.479(17) . ?
W2 O4 1.680(14) . ?
W2 O7 1.864(17) . ?
W2 O17 1.877(15) . ?
W2 O6 1.907(15) . ?
W2 O14 1.908(17) . ?
W2 O22 2.46(3) . ?
W2 O21 2.47(2) . ?
W3 O11 1.688(17) . ?
W3 O6 1.875(17) 2_656 ?
W3 O9 1.882(17) . ?
W3 O16 1.902(16) 2_656 ?
W3 O10 1.920(18) . ?
W3 O21 2.41(2) 2_656 ?
W3 O19 2.46(3) . ?
W4 O13 1.698(16) . ?
W4 O1 1.905(18) 2_656 ?
W4 O7 1.906(18) . ?
W4 O3 1.910(14) . ?
W4 O8 1.913(17) . ?
W4 O20 2.444(18) . ?
W4 Na1 3.564(13) . ?
W5 O18 1.668(18) . ?
W5 O10 1.865(17) . ?
W5 O14 1.883(16) . ?
W5 O15 1.887(16) . ?
W5 O16 1.915(16) . ?
W5 O19 2.40(3) . ?
W5 O21 2.48(2) . ?
W6 O12 1.732(16) . ?
W6 O17 1.873(17) . ?
W6 O3 1.884(16) . ?
W6 O2 1.926(15) 2_656 ?
W6 O1 1.943(18) . ?
W6 O22 2.46(3) . ?
W6 O20 2.496(18) 2_656 ?
W6 Na1 3.555(13) . ?
Cu4 O13 1.698(16) . ?
Cu4 O1 1.905(18) 2_656 ?
Cu4 O7 1.906(18) . ?
Cu4 O3 1.910(14) . ?
Cu4 O8 1.913(17) . ?
Cu4 Na1 3.564(13) . ?
Cu5 O18 1.668(18) . ?
Cu5 O10 1.865(17) . ?
Cu5 O14 1.883(16) . ?
Cu5 O15 1.887(16) . ?
Cu5 O16 1.915(16) . ?
Cu5 O19 2.40(3) . ?
Cu6 O12 1.732(16) . ?
Cu6 O17 1.873(17) . ?
Cu6 O3 1.884(16) . ?
Cu6 O2 1.926(15) 2_656 ?
Cu6 O1 1.943(18) . ?
Cu6 Na1 3.555(13) . ?
Cu1 O1A 1.915(12) . ?
Cu1 N5 1.965(15) . ?
Cu1 N3 1.990(16) 7_556 ?
Cu1 N4 2.026(15) . ?
Cu2 N9 1.926(14) . ?
Cu2 O3A 1.947(13) 7_566 ?
Cu2 N11 1.991(15) . ?
Cu2 N10 1.992(18) . ?
Cu3 N6 1.922(14) 7_556 ?
Cu3 N2 1.924(15) . ?
Cu3 O2A 1.945(14) . ?
Cu3 N1 2.016(16) . ?
Cu7 N12 1.905(15) . ?
Cu7 N8 1.938(16) . ?
Cu7 O4A 1.957(15) . ?
Cu7 N7 2.018(16) . ?
P1 O20 1.493(18) 2_656 ?
P1 O20 1.493(18) . ?
P1 O22 1.50(3) 2_656 ?
P1 O22 1.50(3) . ?
P1 O19 1.52(3) . ?
P1 O19 1.52(3) 2_656 ?
P1 O21 1.53(2) 2_656 ?
P1 O21 1.53(2) . ?
Na1 O2W 2.44(10) 2_656 ?
Na1 O2W 2.44(10) . ?
Na1 O3 2.60(2) 2_656 ?
Na1 O3 2.60(2) . ?
Na1 O1 2.62(2) . ?
Na1 O1 2.62(2) 2_656 ?
Na1 O1W 2.74(7) 2_656 ?
Na1 O1W 2.74(7) . ?
N11 C34 1.32(2) . ?
N11 N12 1.36(2) . ?
N9 N8 1.35(2) . ?
N9 C28 1.41(3) . ?
N12 C36 1.35(2) . ?
N7 C21 1.33(3) . ?
N7 C25 1.35(3) . ?
N10 C29 1.33(3) . ?
N10 C33 1.39(3) . ?
N8 C26 1.37(2) . ?
C8 C7 1.30(3) . ?
C8 N3 1.38(3) . ?
C9 N4 1.36(2) . ?
C9 C10 1.44(3) . ?
C10 C11 1.41(3) . ?
C11 C12 1.30(3) . ?
C12 C13 1.38(3) . ?
C13 N4 1.36(2) . ?
C13 C14 1.43(3) . ?
C14 N5 1.35(2) . ?
C14 C15 1.40(3) . ?
C15 C16 1.36(3) . ?
C16 N6 1.37(2) . ?
C17 C18 1.50(2) . ?
C18 O2A 1.23(2) . ?
C18 O1A 1.24(2) . ?
C21 C22 1.34(3) . ?
C22 C23 1.36(4) . ?
C23 C24 1.40(4) . ?
C24 C25 1.38(3) . ?
C25 C26 1.45(3) . ?
C26 C27 1.40(3) . ?
O19 O21 1.74(3) 2_656 ?
O19 O20 1.77(4) . ?
O19 O21 1.77(4) . ?
O20 O22 1.75(3) 2_656 ?
O20 O22 1.77(3) . ?
O21 O22 1.65(4) . ?
O3A C38 1.23(2) . ?
O4A C38 1.25(3) . ?
N1 C5 1.36(3) . ?
N1 C1 1.37(3) . ?
N2 N3 1.34(2) . ?
N2 C6 1.38(2) . ?
N5 N6 1.33(2) . ?
C1 C2 1.37(3) . ?
C2 C3 1.39(4) . ?
C3 C4 1.35(4) . ?
C4 C5 1.40(3) . ?
C5 C6 1.44(3) . ?
C6 C7 1.35(3) . ?
C27 C28 1.33(3) . ?
C29 C30 1.31(3) . ?
C30 C31 1.45(4) . ?
C31 C32 1.35(3) . ?
C32 C33 1.32(3) . ?
C33 C34 1.48(3) . ?
C34 C35 1.36(3) . ?
C35 C36 1.33(3) . ?
C37 C38 1.51(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
O5 W1 O8 101.6(8) . . ?
O5 W1 O2 102.2(8) . . ?
O8 W1 O2 87.7(7) . . ?
O5 W1 O9 102.8(8) . . ?
O8 W1 O9 155.6(9) . . ?
O2 W1 O9 86.5(8) . . ?
O5 W1 O15 102.5(9) . . ?
O8 W1 O15 88.4(8) . . ?
O2 W1 O15 155.3(9) . . ?
O9 W1 O15 86.9(7) . . ?
O5 W1 O20 163.8(7) . . ?
O8 W1 O20 67.0(7) . . ?
O2 W1 O20 67.0(6) . . ?
O9 W1 O20 88.9(8) . . ?
O15 W1 O20 89.1(8) . . ?
O4 W2 O7 103.7(9) . . ?
O4 W2 O17 103.0(9) . . ?
O7 W2 O17 88.6(8) . . ?
O4 W2 O6 103.3(8) . . ?
O7 W2 O6 153.0(9) . . ?
O17 W2 O6 87.3(8) . . ?
O4 W2 O14 102.9(9) . . ?
O7 W2 O14 86.8(9) . . ?
O17 W2 O14 154.1(9) . . ?
O6 W2 O14 85.3(7) . . ?
O4 W2 O22 159.1(9) . . ?
O7 W2 O22 63.5(8) . . ?
O17 W2 O22 62.0(9) . . ?
O6 W2 O22 91.1(9) . . ?
O14 W2 O22 93.2(9) . . ?
O4 W2 O21 161.6(8) . . ?
O7 W2 O21 90.2(8) . . ?
O17 W2 O21 89.1(8) . . ?
O6 W2 O21 63.0(7) . . ?
O14 W2 O21 65.4(7) . . ?
O22 W2 O21 39.2(8) . . ?
O11 W3 O6 101.9(9) . 2_656 ?
O11 W3 O9 101.8(9) . . ?
O6 W3 O9 87.5(8) 2_656 . ?
O11 W3 O16 100.8(9) . 2_656 ?
O6 W3 O16 87.1(7) 2_656 2_656 ?
O9 W3 O16 157.3(9) . 2_656 ?
O11 W3 O10 101.9(10) . . ?
O6 W3 O10 156.2(9) 2_656 . ?
O9 W3 O10 88.1(7) . . ?
O16 W3 O10 88.0(8) 2_656 . ?
O11 W3 O21 162.5(8) . 2_656 ?
O6 W3 O21 64.6(7) 2_656 2_656 ?
O9 W3 O21 89.1(9) . 2_656 ?
O16 W3 O21 68.7(8) 2_656 2_656 ?
O10 W3 O21 91.9(8) . 2_656 ?
O11 W3 O19 155.6(9) . . ?
O6 W3 O19 96.3(10) 2_656 . ?
O9 W3 O19 62.6(8) . . ?
O16 W3 O19 96.1(9) 2_656 . ?
O10 W3 O19 61.1(10) . . ?
O21 W3 O19 41.9(8) 2_656 . ?
O13 W4 O1 99.1(10) . 2_656 ?
O13 W4 O7 103.0(10) . . ?
O1 W4 O7 157.9(9) 2_656 . ?
O13 W4 O3 101.7(9) . . ?
O1 W4 O3 87.3(8) 2_656 . ?
O7 W4 O3 87.8(7) . . ?
O13 W4 O8 99.7(9) . . ?
O1 W4 O8 88.1(7) 2_656 . ?
O7 W4 O8 88.7(8) . . ?
O3 W4 O8 158.6(9) . . ?
O13 W4 O20 161.8(8) . . ?
O1 W4 O20 69.0(8) 2_656 . ?
O7 W4 O20 89.7(8) . . ?
O3 W4 O20 91.7(8) . . ?
O8 W4 O20 67.2(7) . . ?
O13 W4 Na1 90.0(7) . . ?
O1 W4 Na1 45.6(5) 2_656 . ?
O7 W4 Na1 133.1(5) . . ?
O3 W4 Na1 45.3(5) . . ?
O8 W4 Na1 133.7(5) . . ?
O20 W4 Na1 90.7(5) . . ?
O18 W5 O10 100.7(10) . . ?
O18 W5 O14 101.3(10) . . ?
O10 W5 O14 158.0(10) . . ?
O18 W5 O15 102.3(11) . . ?
O10 W5 O15 88.2(8) . . ?
O14 W5 O15 88.2(8) . . ?
O18 W5 O16 98.5(10) . . ?
O10 W5 O16 88.5(8) . . ?
O14 W5 O16 87.1(7) . . ?
O15 W5 O16 159.1(10) . . ?
O18 W5 O19 157.5(11) . . ?
O10 W5 O19 63.1(11) . . ?
O14 W5 O19 96.0(11) . . ?
O15 W5 O19 63.7(9) . . ?
O16 W5 O19 96.6(9) . . ?
O18 W5 O21 159.9(9) . . ?
O10 W5 O21 93.0(9) . . ?
O14 W5 O21 65.5(8) . . ?
O15 W5 O21 92.6(9) . . ?
O16 W5 O21 67.0(8) . . ?
O19 W5 O21 42.5(9) . . ?
O12 W6 O17 100.1(9) . . ?
O12 W6 O3 98.9(9) . . ?
O17 W6 O3 89.2(7) . . ?
O12 W6 O2 102.8(8) . 2_656 ?
O17 W6 O2 88.6(7) . 2_656 ?
O3 W6 O2 158.2(8) . 2_656 ?
O12 W6 O1 100.6(9) . . ?
O17 W6 O1 159.3(9) . . ?
O3 W6 O1 87.8(8) . . ?
O2 W6 O1 86.7(7) 2_656 . ?
O12 W6 O22 155.5(8) . . ?
O17 W6 O22 62.1(9) . . ?
O3 W6 O22 66.1(8) . . ?
O2 W6 O22 93.9(9) 2_656 . ?
O1 W6 O22 98.1(9) . . ?
O12 W6 O20 163.1(7) . 2_656 ?
O17 W6 O20 92.3(8) . 2_656 ?
O3 W6 O20 92.5(8) . 2_656 ?
O2 W6 O20 65.9(6) 2_656 2_656 ?
O1 W6 O20 67.3(8) . 2_656 ?
O22 W6 O20 41.4(7) . 2_656 ?
O12 W6 Na1 89.2(7) . . ?
O17 W6 Na1 134.6(5) . . ?
O3 W6 Na1 45.4(5) . . ?
O2 W6 Na1 132.8(4) 2_656 . ?
O1 W6 Na1 46.1(5) . . ?
O22 W6 Na1 92.5(7) . . ?
O20 W6 Na1 90.1(5) 2_656 . ?
O13 Cu4 O1 99.1(10) . 2_656 ?
O13 Cu4 O7 103.0(10) . . ?
O1 Cu4 O7 157.9(9) 2_656 . ?
O13 Cu4 O3 101.7(9) . . ?
O1 Cu4 O3 87.3(8) 2_656 . ?
O7 Cu4 O3 87.8(7) . . ?
O13 Cu4 O8 99.7(9) . . ?
O1 Cu4 O8 88.1(7) 2_656 . ?
O7 Cu4 O8 88.7(8) . . ?
O3 Cu4 O8 158.6(9) . . ?
O13 Cu4 Na1 90.0(7) . . ?
O1 Cu4 Na1 45.6(5) 2_656 . ?
O7 Cu4 Na1 133.1(5) . . ?
O3 Cu4 Na1 45.3(5) . . ?
O8 Cu4 Na1 133.7(5) . . ?
O18 Cu5 O10 100.7(10) . . ?
O18 Cu5 O14 101.3(10) . . ?
O10 Cu5 O14 158.0(10) . . ?
O18 Cu5 O15 102.3(11) . . ?
O10 Cu5 O15 88.2(8) . . ?
O14 Cu5 O15 88.2(8) . . ?
O18 Cu5 O16 98.5(10) . . ?
O10 Cu5 O16 88.5(8) . . ?
O14 Cu5 O16 87.1(7) . . ?
O15 Cu5 O16 159.1(10) . . ?
O18 Cu5 O19 157.5(11) . . ?
O10 Cu5 O19 63.1(11) . . ?
O14 Cu5 O19 96.0(11) . . ?
O15 Cu5 O19 63.7(9) . . ?
O16 Cu5 O19 96.6(9) . . ?
O12 Cu6 O17 100.1(9) . . ?
O12 Cu6 O3 98.9(9) . . ?
O17 Cu6 O3 89.2(7) . . ?
O12 Cu6 O2 102.8(8) . 2_656 ?
O17 Cu6 O2 88.6(7) . 2_656 ?
O3 Cu6 O2 158.2(8) . 2_656 ?
O12 Cu6 O1 100.6(9) . . ?
O17 Cu6 O1 159.3(9) . . ?
O3 Cu6 O1 87.8(8) . . ?
O2 Cu6 O1 86.7(7) 2_656 . ?
O12 Cu6 Na1 89.2(7) . . ?
O17 Cu6 Na1 134.6(5) . . ?
O3 Cu6 Na1 45.4(5) . . ?
O2 Cu6 Na1 132.8(4) 2_656 . ?
O1 Cu6 Na1 46.1(5) . . ?
O1A Cu1 N5 172.1(6) . . ?
O1A Cu1 N3 89.5(6) . 7_556 ?
N5 Cu1 N3 97.6(6) . 7_556 ?
O1A Cu1 N4 92.5(6) . . ?
N5 Cu1 N4 80.7(6) . . ?
N3 Cu1 N4 174.5(5) 7_556 . ?
N9 Cu2 O3A 90.8(6) . 7_566 ?
N9 Cu2 N11 96.3(6) . . ?
O3A Cu2 N11 171.5(6) 7_566 . ?
N9 Cu2 N10 174.5(6) . . ?
O3A Cu2 N10 91.4(6) 7_566 . ?
N11 Cu2 N10 81.9(6) . . ?
N6 Cu3 N2 97.2(6) 7_556 . ?
N6 Cu3 O2A 91.5(6) 7_556 . ?
N2 Cu3 O2A 161.8(6) . . ?
N6 Cu3 N1 170.3(7) 7_556 . ?
N2 Cu3 N1 81.6(7) . . ?
O2A Cu3 N1 92.4(7) . . ?
N12 Cu7 N8 98.1(7) . . ?
N12 Cu7 O4A 90.7(6) . . ?
N8 Cu7 O4A 163.0(6) . . ?
N12 Cu7 N7 169.1(6) . . ?
N8 Cu7 N7 82.8(7) . . ?
O4A Cu7 N7 91.3(7) . . ?
O20 P1 O20 110.2(15) 2_656 . ?
O20 P1 O22 72.6(13) 2_656 2_656 ?
O20 P1 O22 71.7(12) . 2_656 ?
O20 P1 O22 71.7(12) 2_656 . ?
O20 P1 O22 72.6(13) . . ?
O22 P1 O22 115(2) 2_656 . ?
O20 P1 O19 177.8(12) 2_656 . ?
O20 P1 O19 72.0(12) . . ?
O22 P1 O19 108.4(15) 2_656 . ?
O22 P1 O19 109.3(16) . . ?
O20 P1 O19 72.0(12) 2_656 2_656 ?
O20 P1 O19 177.8(12) . 2_656 ?
O22 P1 O19 109.3(16) 2_656 2_656 ?
O22 P1 O19 108.4(15) . 2_656 ?
O19 P1 O19 106(2) . 2_656 ?
O20 P1 O21 109.2(10) 2_656 2_656 ?
O20 P1 O21 107.9(10) . 2_656 ?
O22 P1 O21 66.2(13) 2_656 2_656 ?
O22 P1 O21 178.6(14) . 2_656 ?
O19 P1 O21 69.7(14) . 2_656 ?
O19 P1 O21 71.0(13) 2_656 2_656 ?
O20 P1 O21 107.9(10) 2_656 . ?
O20 P1 O21 109.2(10) . . ?
O22 P1 O21 178.6(14) 2_656 . ?
O22 P1 O21 66.2(13) . . ?
O19 P1 O21 71.0(13) . . ?
O19 P1 O21 69.7(14) 2_656 . ?
O21 P1 O21 112.4(16) 2_656 . ?
O2W Na1 O2W 114(4) 2_656 . ?
O2W Na1 O3 150(2) 2_656 2_656 ?
O2W Na1 O3 85(2) . 2_656 ?
O2W Na1 O3 85(2) 2_656 . ?
O2W Na1 O3 150(2) . . ?
O3 Na1 O3 88.0(11) 2_656 . ?
O2W Na1 O1 90(2) 2_656 . ?
O2W Na1 O1 137(2) . . ?
O3 Na1 O1 60.6(6) 2_656 . ?
O3 Na1 O1 61.2(7) . . ?
O2W Na1 O1 137(2) 2_656 2_656 ?
O2W Na1 O1 90(2) . 2_656 ?
O3 Na1 O1 61.2(7) 2_656 2_656 ?
O3 Na1 O1 60.6(6) . 2_656 ?
O1 Na1 O1 94.9(11) . 2_656 ?
O2W Na1 O1W 75(3) 2_656 2_656 ?
O2W Na1 O1W 75(3) . 2_656 ?
O3 Na1 O1W 89.4(15) 2_656 2_656 ?
O3 Na1 O1W 134.7(16) . 2_656 ?
O1 Na1 O1W 78.4(15) . 2_656 ?
O1 Na1 O1W 148.4(16) 2_656 2_656 ?
O2W Na1 O1W 75(3) 2_656 . ?
O2W Na1 O1W 75(3) . . ?
O3 Na1 O1W 134.6(16) 2_656 . ?
O3 Na1 O1W 89.4(15) . . ?
O1 Na1 O1W 148.4(16) . . ?
O1 Na1 O1W 78.4(15) 2_656 . ?
O1W Na1 O1W 123(3) 2_656 . ?
O2W Na1 W6 79(2) 2_656 . ?
O2W Na1 W6 166(2) . . ?
O3 Na1 W6 80.3(6) 2_656 . ?
O3 Na1 W6 31.0(4) . . ?
O1 Na1 W6 32.4(4) . . ?
O1 Na1 W6 83.1(6) 2_656 . ?
O1W Na1 W6 104.2(15) 2_656 . ?
O1W Na1 W6 116.1(15) . . ?
O2W Na1 Cu6 79(2) 2_656 . ?
O2W Na1 Cu6 166(2) . . ?
O3 Na1 Cu6 80.3(6) 2_656 . ?
O3 Na1 Cu6 31.0(4) . . ?
O1 Na1 Cu6 32.4(4) . . ?
O1 Na1 Cu6 83.1(6) 2_656 . ?
O1W Na1 Cu6 104.2(15) 2_656 . ?
O1W Na1 Cu6 116.1(15) . . ?
O2W Na1 W6 166(2) 2_656 2_656 ?
O2W Na1 W6 79(2) . 2_656 ?
O3 Na1 W6 31.0(4) 2_656 2_656 ?
O3 Na1 W6 80.3(6) . 2_656 ?
O1 Na1 W6 83.1(6) . 2_656 ?
O1 Na1 W6 32.4(4) 2_656 2_656 ?
O1W Na1 W6 116.1(15) 2_656 2_656 ?
O1W Na1 W6 104.2(15) . 2_656 ?
W6 Na1 W6 89.1(4) . 2_656 ?
O2W Na1 W4 118(2) 2_656 2_656 ?
O2W Na1 W4 107(2) . 2_656 ?
O3 Na1 W4 31.5(3) 2_656 2_656 ?
O3 Na1 W4 80.3(6) . 2_656 ?
O1 Na1 W4 31.4(4) . 2_656 ?
O1 Na1 W4 83.9(6) 2_656 2_656 ?
O1W Na1 W4 74.3(13) 2_656 2_656 ?
O1W Na1 W4 162.2(15) . 2_656 ?
W6 Na1 W4 59.3(2) . 2_656 ?
W6 Na1 W4 60.0(2) 2_656 2_656 ?
W4 O1 W6 132.4(12) 2_656 . ?
W4 O1 Na1 103.0(7) 2_656 . ?
W6 O1 Na1 101.5(7) . . ?
Cu6 O1 Na1 101.5(7) . . ?
W1 O2 W6 136.6(9) . 2_656 ?
W6 O3 W4 139.4(11) . . ?
Cu6 O3 Cu4 139.4(11) . . ?
Cu6 O3 Na1 103.6(7) . . ?
W6 O3 Na1 103.6(7) . . ?
W4 O3 Na1 103.2(7) . . ?
Cu4 O3 Na1 103.2(7) . . ?
W3 O6 W2 139.0(10) 2_656 . ?
W2 O7 Cu4 143.2(9) . . ?
W2 O7 W4 143.2(9) . . ?
W1 O8 Cu4 135.2(11) . . ?
W1 O8 W4 135.2(11) . . ?
W3 O9 W1 144.1(10) . . ?
Cu5 O10 W3 140.6(13) . . ?
W5 O10 W3 140.6(13) . . ?
Cu5 O14 W2 137.8(11) . . ?
W5 O14 W2 137.8(11) . . ?
Cu5 O15 W1 142.3(11) . . ?
W5 O15 W1 142.3(11) . . ?
W3 O16 W5 132.9(11) 2_656 . ?
W3 O16 Cu5 132.9(11) 2_656 . ?
Cu6 O17 W2 142.0(10) . . ?
W6 O17 W2 142.0(10) . . ?
C34 N11 N12 109.9(15) . . ?
C34 N11 Cu2 113.9(12) . . ?
N12 N11 Cu2 135.9(11) . . ?
N8 N9 C28 107.0(17) . . ?
N8 N9 Cu2 126.7(12) . . ?
C28 N9 Cu2 126.3(15) . . ?
C36 N12 N11 104.1(15) . . ?
C36 N12 Cu7 130.1(14) . . ?
N11 N12 Cu7 125.6(11) . . ?
C21 N7 C25 118.9(19) . . ?
C21 N7 Cu7 129.0(16) . . ?
C25 N7 Cu7 112.0(13) . . ?
C29 N10 C33 114.6(18) . . ?
C29 N10 Cu2 130.4(15) . . ?
C33 N10 Cu2 114.8(13) . . ?
N9 N8 C26 108.9(15) . . ?
N9 N8 Cu7 136.5(12) . . ?
C26 N8 Cu7 114.6(13) . . ?
C7 C8 N3 110(2) . . ?
N4 C9 C10 121(2) . . ?
C11 C10 C9 116(2) . . ?
C12 C11 C10 121.5(19) . . ?
C11 C12 C13 121.3(19) . . ?
N4 C13 C12 121.4(17) . . ?
N4 C13 C14 112.0(15) . . ?
C12 C13 C14 126.5(17) . . ?
N5 C14 C15 107.8(18) . . ?
N5 C14 C13 118.6(16) . . ?
C15 C14 C13 133.5(18) . . ?
C16 C15 C14 103.7(17) . . ?
C15 C16 N6 112.3(17) . . ?
O2A C18 O1A 127.2(16) . . ?
O2A C18 C17 116.8(17) . . ?
O1A C18 C17 116.0(18) . . ?
N7 C21 C22 124(3) . . ?
C21 C22 C23 119(3) . . ?
C22 C23 C24 118(2) . . ?
C25 C24 C23 119(3) . . ?
N7 C25 C24 120(2) . . ?
N7 C25 C26 116.0(17) . . ?
C24 C25 C26 124(2) . . ?
N8 C26 C27 107.2(18) . . ?
N8 C26 C25 114.6(17) . . ?
C27 C26 C25 138.2(19) . . ?
P1 O19 O21 55.4(12) . 2_656 ?
P1 O19 O20 53.2(12) . . ?
O21 O19 O20 88.1(17) 2_656 . ?
P1 O19 O21 54.7(12) . . ?
O21 O19 O21 92.6(16) 2_656 . ?
O20 O19 O21 88.1(17) . . ?
P1 O19 W5 125.9(16) . . ?
O21 O19 W5 135.6(15) 2_656 . ?
O20 O19 W5 130.6(16) . . ?
O21 O19 W5 71.2(12) . . ?
P1 O19 Cu5 125.9(16) . . ?
O21 O19 Cu5 135.6(15) 2_656 . ?
O20 O19 Cu5 130.6(16) . . ?
O21 O19 Cu5 71.2(12) . . ?
P1 O19 W3 122.9(16) . . ?
O21 O19 W3 67.5(13) 2_656 . ?
O20 O19 W3 129.4(15) . . ?
O21 O19 W3 134.2(15) . . ?
W5 O19 W3 94.2(12) . . ?
Cu5 O19 W3 94.2(12) . . ?
P1 O20 O22 54.2(11) . 2_656 ?
P1 O20 O22 53.8(10) . . ?
O22 O20 O22 91.7(15) 2_656 . ?
P1 O20 O19 54.7(10) . . ?
O22 O20 O19 88.0(15) 2_656 . ?
O22 O20 O19 88.0(15) . . ?
P1 O20 W4 126.5(10) . . ?
O22 O20 W4 134.3(13) 2_656 . ?
O22 O20 W4 72.8(11) . . ?
O19 O20 W4 132.4(13) . . ?
P1 O20 W1 126.0(10) . . ?
O22 O20 W1 127.9(13) 2_656 . ?
O22 O20 W1 132.8(13) . . ?
O19 O20 W1 71.3(10) . . ?
W4 O20 W1 90.3(6) . . ?
P1 O20 W6 122.2(10) . 2_656 ?
O22 O20 W6 68.1(11) 2_656 2_656 ?
O22 O20 W6 132.5(13) . 2_656 ?
O19 O20 W6 131.1(13) . 2_656 ?
W4 O20 W6 90.9(6) . 2_656 ?
W1 O20 W6 90.1(6) . 2_656 ?
P1 O21 O22 55.9(12) . . ?
P1 O21 O19 54.9(13) . 2_656 ?
O22 O21 O19 92.1(17) . 2_656 ?
P1 O21 O19 54.2(12) . . ?
O22 O21 O19 91.7(17) . . ?
O19 O21 O19 87.2(15) 2_656 . ?
P1 O21 W3 125.5(11) . 2_656 ?
O22 O21 W3 133.0(14) . 2_656 ?
O19 O21 W3 70.6(13) 2_656 2_656 ?
O19 O21 W3 128.9(14) . 2_656 ?
P1 O21 W2 125.7(12) . . ?
O22 O21 W2 70.0(11) . . ?
O19 O21 W2 137.0(14) 2_656 . ?
O19 O21 W2 130.4(14) . . ?
W3 O21 W2 93.0(7) 2_656 . ?
P1 O21 W5 120.5(11) . . ?
O22 O21 W5 131.0(14) . . ?
O19 O21 W5 127.4(14) 2_656 . ?
O19 O21 W5 66.3(12) . . ?
W3 O21 W5 91.2(7) 2_656 . ?
W2 O21 W5 91.1(7) . . ?
P1 O22 O21 57.9(12) . . ?
P1 O22 O20 54.1(10) . 2_656 ?
O21 O22 O20 91.8(16) . 2_656 ?
P1 O22 O20 53.7(11) . . ?
O21 O22 O20 92.1(16) . . ?
O20 O22 O20 88.2(15) 2_656 . ?
P1 O22 W2 128.6(16) . . ?
O21 O22 W2 70.8(11) . . ?
O20 O22 W2 136.5(15) 2_656 . ?
O20 O22 W2 130.5(15) . . ?
P1 O22 W6 124.5(15) . . ?
O21 O22 W6 133.2(16) . . ?
O20 O22 W6 70.5(11) 2_656 . ?
O20 O22 W6 128.6(15) . . ?
W2 O22 W6 92.4(9) . . ?
C18 O1A Cu1 134.2(13) . . ?
C18 O2A Cu3 124.7(11) . . ?
C38 O3A Cu2 135.0(13) . 7_566 ?
C38 O4A Cu7 126.2(13) . . ?
C5 N1 C1 119.8(19) . . ?
C5 N1 Cu3 113.9(14) . . ?
C1 N1 Cu3 126.2(15) . . ?
N3 N2 C6 106.4(14) . . ?
N3 N2 Cu3 138.0(12) . . ?
C6 N2 Cu3 114.4(13) . . ?
N2 N3 C8 107.4(17) . . ?
N2 N3 Cu1 123.1(11) . 7_556 ?
C8 N3 Cu1 129.5(15) . 7_556 ?
C13 N4 C9 118.4(16) . . ?
C13 N4 Cu1 115.0(12) . . ?
C9 N4 Cu1 126.6(13) . . ?
N6 N5 C14 111.2(15) . . ?
N6 N5 Cu1 135.2(11) . . ?
C14 N5 Cu1 113.6(12) . . ?
N5 N6 C16 105.0(14) . . ?
N5 N6 Cu3 127.3(11) . 7_556 ?
C16 N6 Cu3 127.8(12) . 7_556 ?
N1 C1 C2 120(2) . . ?
C1 C2 C3 119(2) . . ?
C4 C3 C2 121(2) . . ?
C3 C4 C5 118(2) . . ?
N1 C5 C4 120(2) . . ?
N1 C5 C6 113.0(18) . . ?
C4 C5 C6 126(2) . . ?
C7 C6 N2 108.9(18) . . ?
C7 C6 C5 134.9(19) . . ?
N2 C6 C5 116.2(17) . . ?
C8 C7 C6 107.7(19) . . ?
C28 C27 C26 107.8(18) . . ?
C27 C28 N9 109.0(19) . . ?
C30 C29 N10 126(2) . . ?
C29 C30 C31 119(2) . . ?
C32 C31 C30 114(2) . . ?
C33 C32 C31 123(2) . . ?
C32 C33 N10 122(2) . . ?
C32 C33 C34 127(2) . . ?
N10 C33 C34 111.1(16) . . ?
N11 C34 C35 108.4(18) . . ?
N11 C34 C33 118.0(17) . . ?
C35 C34 C33 133.4(17) . . ?
C36 C35 C34 105.7(18) . . ?
C35 C36 N12 111.8(17) . . ?
O3A C38 O4A 124.2(18) . . ?
O3A C38 C37 120(2) . . ?
O4A C38 C37 115(2) . . ?

_refine_diff_density_max         5.713
_refine_diff_density_min         -2.408
_refine_diff_density_rms         0.385



####################################################################### 
# 
# 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_a02
_database_code_depnum_ccdc_archive 'CCDC 2493450'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H162 Cu13 N54 O66 Si W11'
_chemical_formula_weight         6581.73

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'
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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   28.347(3)
_cell_length_b                   28.347(3)
_cell_length_c                   19.755(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13747(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5129
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      25.248

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_F_000             9411
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    8.450
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33122
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_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             5380
_reflns_number_gt                3951
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0420P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5380
_refine_ls_number_parameters     443
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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 0.69915(2) 0.41622(2) 0.18797(2) 0.02981(11) Uani 1 1 d . . . . .
W2 W 0.78231(2) 0.46395(2) 0.33152(2) 0.03012(11) Uani 0.8333 1 d . . P . .
Cu3 Cu 0.78231(2) 0.46395(2) 0.33152(2) 0.03012(11) Uani 0.1667 1 d . . P . .
Cu1 Cu 0.76829(4) 0.61707(4) 0.74517(4) 0.0346(2) Uani 1 1 d . . . . .
Cu2 Cu 0.76103(4) 0.57570(4) 0.57552(5) 0.0363(2) Uani 1 1 d . . . . .
Si1 Si 0.666667 0.333333 0.333333 0.0072(8) Uani 1 6 d S T P . .
O1W O 0.7437(2) 0.5218(3) 0.4856(3) 0.0672(19) Uani 1 1 d . . . . .
C7 C 0.7115(3) 0.4532(3) 0.7251(3) 0.041(2) Uani 1 1 d D . . . .
H7A H 0.699567 0.418772 0.743438 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7184(3) 0.4671(3) 0.6581(4) 0.042(2) Uani 1 1 d D . . . .
H8A H 0.711016 0.442889 0.622565 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6391(4) 0.5155(4) 0.5561(4) 0.058(3) Uani 1 1 d . . . . .
H9A H 0.641361 0.483863 0.556398 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5889(4) 0.5107(4) 0.5474(5) 0.063(3) Uani 1 1 d . . . . .
H10A H 0.557914 0.476752 0.541799 0.076 Uiso 1 1 calc R U . . .
C11 C 0.5859(4) 0.5565(4) 0.5473(5) 0.062(3) Uani 1 1 d . . . . .
H11A H 0.552281 0.554322 0.541656 0.074 Uiso 1 1 calc R U . . .
C12 C 0.6322(4) 0.6070(4) 0.5554(4) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.630304 0.638805 0.555746 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6813(3) 0.6084(3) 0.5630(3) 0.0358(19) Uani 1 1 d . . . . .
C14 C 0.7338(3) 0.6582(3) 0.5714(3) 0.0329(18) Uani 1 1 d . . . . .
C15 C 0.7493(3) 0.7124(3) 0.5777(4) 0.043(2) Uani 1 1 d . . . . .
H15A H 0.727216 0.728010 0.576844 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8046(3) 0.7379(3) 0.5855(4) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.827041 0.775328 0.590783 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6435(3) 0.5606(4) 0.7300(4) 0.050(2) Uani 1 1 d . . . . .
H17A H 0.643964 0.527980 0.728540 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5937(4) 0.5585(4) 0.7246(4) 0.056(2) Uani 1 1 d . . . . .
H18A H 0.561521 0.525451 0.719644 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5936(4) 0.6070(4) 0.7268(4) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.560971 0.607210 0.722919 0.066 Uiso 1 1 calc R U . . .
C20 C 0.6416(4) 0.6550(3) 0.7347(4) 0.047(2) Uani 1 1 d . . . . .
H20A H 0.642079 0.688047 0.735827 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6893(3) 0.6532(3) 0.7411(3) 0.0370(19) Uani 1 1 d . . . . .
C22 C 0.7423(3) 0.7016(3) 0.7513(4) 0.0348(18) Uani 1 1 d . . . . .
C23 C 0.7598(4) 0.7562(3) 0.7579(4) 0.047(2) Uani 1 1 d . . . . .
H23A H 0.738864 0.773065 0.758461 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8156(3) 0.7800(3) 0.7633(4) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.839278 0.817239 0.768404 0.055 Uiso 1 1 calc R U . . .
O1 O 0.666667 0.333333 0.4144(7) 0.021(3) Uani 0.5 3 d S T P . .
O2 O 0.6921(4) 0.3953(4) 0.3053(4) 0.027(2) Uani 0.5 1 d . U P . .
O3 O 0.8401(3) 0.5277(3) 0.3322(3) 0.074(2) Uani 1 1 d . . . . .
O4 O 0.7644(2) 0.4571(3) 0.2386(3) 0.072(2) Uani 1 1 d . . . . .
O5 O 0.6648(2) 0.4455(3) 0.2401(3) 0.076(2) Uani 1 1 d . . . . .
O6 O 0.7282(2) 0.3703(2) 0.1635(4) 0.078(2) Uani 1 1 d . . . . .
O7 O 0.7277(2) 0.4821(3) 0.3490(3) 0.075(2) Uani 1 1 d . . . . .
O8 O 0.7144(2) 0.4548(2) 0.1178(2) 0.0491(15) Uani 1 1 d . . . . .
N1 N 0.7450(3) 0.5653(3) 0.8455(3) 0.0403(16) Uani 1 1 d . . . . .
N2 N 0.7417(2) 0.5409(2) 0.7143(3) 0.0341(15) Uani 1 1 d . . . . .
N3 N 0.7372(3) 0.5207(2) 0.6508(3) 0.0373(16) Uani 1 1 d . . . . .
N4 N 0.6845(3) 0.5628(3) 0.5641(3) 0.0375(16) Uani 1 1 d . . . . .
N5 N 0.7774(3) 0.6517(2) 0.5755(3) 0.0353(16) Uani 1 1 d . . . . .
N6 N 0.8225(2) 0.7016(2) 0.5844(3) 0.0340(15) Uani 1 1 d . . . . .
N7 N 0.6904(3) 0.6064(2) 0.7372(3) 0.0379(16) Uani 1 1 d . . . . .
N8 N 0.7855(3) 0.6935(2) 0.7528(3) 0.0361(16) Uani 1 1 d . . . . .
N9 N 0.8309(3) 0.7430(2) 0.7605(3) 0.0366(15) Uani 1 1 d . . . . .
C1 C 0.7511(3) 0.5813(4) 0.9101(4) 0.046(2) Uani 1 1 d . . . . .
H1A H 0.762905 0.617609 0.919788 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7403(3) 0.5452(4) 0.9634(4) 0.053(2) Uani 1 1 d . . . . .
H2A H 0.744092 0.556950 1.008040 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7238(4) 0.4920(5) 0.9485(5) 0.067(3) Uani 1 1 d . . . . .
H3A H 0.717013 0.467124 0.983076 0.080 Uiso 1 1 calc R U . . .
C4 C 0.7175(4) 0.4756(4) 0.8817(4) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.705750 0.439492 0.870661 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7289(3) 0.5137(3) 0.8318(4) 0.0369(19) Uani 1 1 d . . . . .
C6 C 0.7259(3) 0.5003(3) 0.7597(4) 0.0353(18) Uani 1 1 d D . . . .
O2W O 0.8847(6) 0.6168(5) 0.4109(6) 0.203(5) Uani 1 1 d . U . . .
O3W O 0.666667 0.333333 0.6580(13) 0.215(9) Uani 1 3 d S TU P . .
O4W O 0.7539(5) 0.5739(5) 0.2422(7) 0.211(6) Uani 1 1 d . U . . .
O5W O 0.8118(7) 0.6868(7) 1.0372(9) 0.292(8) Uani 1 1 d . U . . .


_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 O8 1.683(5) . ?
W1 O5 1.873(6) . ?
W1 O6 1.894(6) 2_655 ?
W1 O4 1.903(6) . ?
W1 O6 1.918(5) . ?
W1 O2 2.377(8) . ?
W1 O1 2.413(7) 16_655 ?
W2 O3 1.728(6) . ?
W2 O4 1.889(5) . ?
W2 O7 1.891(6) . ?
W2 O7 1.891(6) 17 ?
W2 O5 1.927(5) 17 ?
W2 O2 2.370(9) . ?
W2 O2 2.393(9) 17 ?
Cu1 N8 1.973(6) . ?
Cu1 N6 1.978(6) 13_666 ?
Cu1 N2 1.995(6) . ?
Cu1 N7 2.078(6) . ?
Cu1 N1 2.355(6) . ?
Cu2 N9 1.944(6) 13_666 ?
Cu2 N5 1.964(6) . ?
Cu2 N3 2.012(6) . ?
Cu2 N4 2.024(6) . ?
Cu2 O1W 2.231(5) . ?
Si1 O1 1.601(14) . ?
Si1 O1 1.601(14) 16_655 ?
Si1 O2 1.625(9) 18_545 ?
Si1 O2 1.625(9) 3_665 ?
Si1 O2 1.625(9) 2_655 ?
Si1 O2 1.625(9) 17 ?
Si1 O2 1.625(9) 16_655 ?
Si1 O2 1.625(9) . ?
C7 C8 1.368(7) . ?
C7 C6 1.369(7) . ?
C7 H7A 0.9300 . ?
C8 N3 1.341(9) . ?
C8 H8A 0.9300 . ?
C9 N4 1.326(10) . ?
C9 C10 1.369(12) . ?
C9 H9A 0.9300 . ?
C10 C11 1.345(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(11) . ?
C12 H12A 0.9300 . ?
C13 N4 1.340(9) . ?
C13 C14 1.460(10) . ?
C14 N5 1.341(9) . ?
C14 C15 1.376(10) . ?
C15 C16 1.369(11) . ?
C15 H15A 0.9300 . ?
C16 N6 1.356(9) . ?
C16 H16A 0.9300 . ?
C17 N7 1.322(10) . ?
C17 C18 1.388(12) . ?
C17 H17A 0.9300 . ?
C18 C19 1.380(12) . ?
C18 H18A 0.9300 . ?
C19 C20 1.368(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.385(11) . ?
C20 H20A 0.9300 . ?
C21 N7 1.346(9) . ?
C21 C22 1.456(10) . ?
C22 N8 1.354(9) . ?
C22 C23 1.374(10) . ?
C23 C24 1.378(11) . ?
C23 H23A 0.9300 . ?
C24 N9 1.323(9) . ?
C24 H24A 0.9300 . ?
N1 C5 1.325(9) . ?
N1 C1 1.336(9) . ?
N2 C6 1.347(9) . ?
N2 N3 1.357(7) . ?
N5 N6 1.363(8) . ?
N8 N9 1.359(8) . ?
C1 C2 1.389(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.370(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.380(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.466(10) . ?

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
O8 W1 O5 100.6(3) . . ?
O8 W1 O6 100.0(3) . 2_655 ?
O5 W1 O6 89.0(3) . 2_655 ?
O8 W1 O4 100.4(3) . . ?
O5 W1 O4 90.2(2) . . ?
O6 W1 O4 159.3(3) 2_655 . ?
O8 W1 O6 100.2(3) . . ?
O5 W1 O6 159.2(3) . . ?
O6 W1 O6 87.4(3) 2_655 . ?
O4 W1 O6 86.0(3) . . ?
O8 W1 O2 158.1(3) . . ?
O5 W1 O2 65.0(3) . . ?
O6 W1 O2 96.3(3) 2_655 . ?
O4 W1 O2 64.8(3) . . ?
O6 W1 O2 95.0(3) . . ?
O8 W1 O1 156.4(3) . 16_655 ?
O5 W1 O1 96.5(3) . 16_655 ?
O6 W1 O1 63.9(3) 2_655 16_655 ?
O4 W1 O1 95.6(3) . 16_655 ?
O6 W1 O1 63.6(3) . 16_655 ?
O2 W1 O1 45.5(4) . 16_655 ?
O3 W2 O4 100.4(3) . . ?
O3 W2 O7 101.0(3) . . ?
O4 W2 O7 89.4(2) . . ?
O3 W2 O7 99.0(3) . 17 ?
O4 W2 O7 89.3(3) . 17 ?
O7 W2 O7 159.8(4) . 17 ?
O3 W2 O5 98.8(3) . 17 ?
O4 W2 O5 160.8(3) . 17 ?
O7 W2 O5 86.5(3) . 17 ?
O7 W2 O5 88.1(2) 17 17 ?
O3 W2 O2 158.4(3) . . ?
O4 W2 O2 65.1(3) . . ?
O7 W2 O2 64.6(3) . . ?
O7 W2 O2 96.8(3) 17 . ?
O5 W2 O2 96.3(3) 17 . ?
O3 W2 O2 154.9(3) . 17 ?
O4 W2 O2 97.8(3) . 17 ?
O7 W2 O2 96.2(3) . 17 ?
O7 W2 O2 64.0(3) 17 17 ?
O5 W2 O2 64.1(3) 17 17 ?
O2 W2 O2 46.7(4) . 17 ?
N8 Cu1 N6 96.9(3) . 13_666 ?
N8 Cu1 N2 164.6(2) . . ?
N6 Cu1 N2 91.2(2) 13_666 . ?
N8 Cu1 N7 80.1(3) . . ?
N6 Cu1 N7 176.1(3) 13_666 . ?
N2 Cu1 N7 91.2(2) . . ?
N8 Cu1 N1 117.2(2) . . ?
N6 Cu1 N1 92.1(2) 13_666 . ?
N2 Cu1 N1 75.3(2) . . ?
N7 Cu1 N1 91.5(2) . . ?
N9 Cu2 N5 97.6(3) 13_666 . ?
N9 Cu2 N3 95.4(3) 13_666 . ?
N5 Cu2 N3 130.8(2) . . ?
N9 Cu2 N4 171.9(3) 13_666 . ?
N5 Cu2 N4 80.9(3) . . ?
N3 Cu2 N4 91.6(3) . . ?
N9 Cu2 O1W 88.1(2) 13_666 . ?
N5 Cu2 O1W 127.0(2) . . ?
N3 Cu2 O1W 100.6(2) . . ?
N4 Cu2 O1W 86.5(2) . . ?
O1 Si1 O1 180.0 . 16_655 ?
O1 Si1 O2 70.1(3) . 18_545 ?
O1 Si1 O2 109.9(3) 16_655 18_545 ?
O1 Si1 O2 109.9(3) . 3_665 ?
O1 Si1 O2 70.1(3) 16_655 3_665 ?
O2 Si1 O2 180.0(7) 18_545 3_665 ?
O1 Si1 O2 109.9(3) . 2_655 ?
O1 Si1 O2 70.1(3) 16_655 2_655 ?
O2 Si1 O2 71.0(3) 18_545 2_655 ?
O2 Si1 O2 109.0(3) 3_665 2_655 ?
O1 Si1 O2 70.1(3) . 17 ?
O1 Si1 O2 109.9(3) 16_655 17 ?
O2 Si1 O2 109.1(3) 18_545 17 ?
O2 Si1 O2 70.9(3) 3_665 17 ?
O2 Si1 O2 180.0 2_655 17 ?
O1 Si1 O2 70.1(3) . 16_655 ?
O1 Si1 O2 109.9(3) 16_655 16_655 ?
O2 Si1 O2 109.1(3) 18_545 16_655 ?
O2 Si1 O2 70.9(3) 3_665 16_655 ?
O2 Si1 O2 71.0(3) 2_655 16_655 ?
O2 Si1 O2 109.0(3) 17 16_655 ?
O1 Si1 O2 109.9(3) . . ?
O1 Si1 O2 70.1(3) 16_655 . ?
O2 Si1 O2 71.0(3) 18_545 . ?
O2 Si1 O2 109.0(3) 3_665 . ?
O2 Si1 O2 109.0(3) 2_655 . ?
O2 Si1 O2 71.0(3) 17 . ?
O2 Si1 O2 180.0 16_655 . ?
C8 C7 C6 105.7(7) . . ?
C8 C7 H7A 127.2 . . ?
C6 C7 H7A 127.2 . . ?
N3 C8 C7 110.5(7) . . ?
N3 C8 H8A 124.8 . . ?
C7 C8 H8A 124.8 . . ?
N4 C9 C10 123.4(9) . . ?
N4 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C11 C10 C9 118.0(9) . . ?
C11 C10 H10A 121.0 . . ?
C9 C10 H10A 121.0 . . ?
C10 C11 C12 120.8(9) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 117.6(9) . . ?
C13 C12 H12A 121.2 . . ?
C11 C12 H12A 121.2 . . ?
N4 C13 C12 121.8(8) . . ?
N4 C13 C14 113.7(7) . . ?
C12 C13 C14 124.4(8) . . ?
N5 C14 C15 110.3(7) . . ?
N5 C14 C13 116.0(7) . . ?
C15 C14 C13 133.8(7) . . ?
C16 C15 C14 104.1(7) . . ?
C16 C15 H15A 128.0 . . ?
C14 C15 H15A 128.0 . . ?
N6 C16 C15 111.1(7) . . ?
N6 C16 H16A 124.4 . . ?
C15 C16 H16A 124.4 . . ?
N7 C17 C18 123.5(8) . . ?
N7 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
C19 C18 C17 117.8(8) . . ?
C19 C18 H18A 121.1 . . ?
C17 C18 H18A 121.1 . . ?
C20 C19 C18 119.8(9) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 118.6(8) . . ?
C19 C20 H20A 120.7 . . ?
C21 C20 H20A 120.7 . . ?
N7 C21 C20 122.4(7) . . ?
N7 C21 C22 114.5(7) . . ?
C20 C21 C22 123.1(7) . . ?
N8 C22 C23 110.1(7) . . ?
N8 C22 C21 115.9(7) . . ?
C23 C22 C21 134.0(8) . . ?
C22 C23 C24 103.8(7) . . ?
C22 C23 H23A 128.1 . . ?
C24 C23 H23A 128.1 . . ?
N9 C24 C23 111.1(7) . . ?
N9 C24 H24A 124.5 . . ?
C23 C24 H24A 124.5 . . ?
Si1 O1 W1 121.8(3) . 18_545 ?
Si1 O1 W1 121.8(3) . 17 ?
W1 O1 W1 94.8(4) 18_545 17 ?
Si1 O1 W1 121.8(3) . 16_655 ?
W1 O1 W1 94.8(4) 18_545 16_655 ?
W1 O1 W1 94.8(4) 17 16_655 ?
Si1 O2 W2 121.8(5) . . ?
Si1 O2 W1 122.6(5) . . ?
W2 O2 W1 95.0(3) . . ?
Si1 O2 W2 120.5(4) . 18_545 ?
W2 O2 W2 95.0(3) . 18_545 ?
W1 O2 W2 95.0(3) . 18_545 ?
W2 O4 W1 134.6(4) . . ?
W1 O5 W2 135.5(4) . 18_545 ?
W1 O6 W1 137.4(4) 3_665 . ?
W2 O7 W2 136.3(4) . 18_545 ?
C5 N1 C1 118.9(7) . . ?
C5 N1 Cu1 110.5(5) . . ?
C1 N1 Cu1 130.2(6) . . ?
C6 N2 N3 109.5(6) . . ?
C6 N2 Cu1 120.3(5) . . ?
N3 N2 Cu1 130.1(5) . . ?
C8 N3 N2 106.2(6) . . ?
C8 N3 Cu2 138.3(5) . . ?
N2 N3 Cu2 115.5(4) . . ?
C9 N4 C13 118.3(7) . . ?
C9 N4 Cu2 127.4(6) . . ?
C13 N4 Cu2 114.3(5) . . ?
C14 N5 N6 108.4(6) . . ?
C14 N5 Cu2 115.0(5) . . ?
N6 N5 Cu2 136.3(5) . . ?
C16 N6 N5 106.2(6) . . ?
C16 N6 Cu1 128.3(5) . 13_666 ?
N5 N6 Cu1 125.4(5) . 13_666 ?
C17 N7 C21 117.9(7) . . ?
C17 N7 Cu1 128.6(6) . . ?
C21 N7 Cu1 113.5(5) . . ?
C22 N8 N9 107.2(6) . . ?
C22 N8 Cu1 115.9(5) . . ?
N9 N8 Cu1 136.8(5) . . ?
C24 N9 N8 107.9(7) . . ?
C24 N9 Cu2 126.0(6) . 13_666 ?
N8 N9 Cu2 125.9(5) . 13_666 ?
N1 C1 C2 122.1(8) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 118.4(8) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C2 C3 C4 119.4(9) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 118.7(9) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 122.5(7) . . ?
N1 C5 C6 115.3(7) . . ?
C4 C5 C6 122.1(7) . . ?
N2 C6 C7 108.1(6) . . ?
N2 C6 C5 118.4(6) . . ?
C7 C6 C5 133.5(7) . . ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.217



