# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 2094370'
loop_
_audit_author_name
_audit_author_address
wy
;bohai university
China
;
_audit_update_record             
;
2021-12-11 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H16 Cu5.821 N12 O48 P W11.179, H4 O2'
_chemical_formula_sum            'C10 H32 Cu5.83 N12 O56 P W11.18'
_chemical_formula_weight         3673.33
_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'
Cu Cu 0.3201 1.2651 '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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.8596(13)
_cell_length_b                   19.9924(13)
_cell_length_c                   11.5815(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.584(2)
_cell_angle_gamma                90
_cell_volume                     2868.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3247
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.084
_shelx_estimated_absorpt_T_min   0.067
_exptl_absorpt_coefficient_mu    24.584
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3271
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10715
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         1.825
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3199
_reflns_number_total             3679
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_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    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.000094(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+38.3900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{W4, Cu4}
3. Uiso/Uaniso restraints and constraints
O9B \\sim O9A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O17B \\sim O17A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O11B \\sim O11A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O11B) \\sim Ueq, Uanis(O9B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O17B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O17A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(W4) = Uanis(Cu4)
4. Rigid body (RIGU) restrains
 P1, O15, O16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Cu4)=1-FVAR(1)
 Sof(W4)=FVAR(1)
 Sof(O9B)=1-FVAR(2)
 Sof(O9A)=FVAR(2)
 Sof(O17B)=1-FVAR(3)
 Sof(O17A)=FVAR(3)
 Sof(O11B)=1-FVAR(4)
 Sof(O11A)=FVAR(4)
 Fixed Sof: O15(0.5) O16(0.5) H3WA(0.5) H3WB(0.5)
6.a Riding coordinates:
 O3W(H3WA,H3WB)
6.b Rotating group:
 O1W(H1WA,H1WB)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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
W1 W 1.08949(4) 0.500000 0.73293(4) 0.02044(13) Uani 1 2 d S T P A .
W2 W 0.90871(3) 0.37266(2) 0.78106(3) 0.02148(11) Uani 1 1 d . . . . .
W3 W 0.72679(3) 0.500000 0.82328(4) 0.02760(15) Uani 1 2 d S T P . .
W4 W 1.18200(3) 0.62413(2) 0.95276(3) 0.02225(15) Uani 0.795(3) 1 d . . P A 1
Cu1 Cu 0.500000 0.500000 0.500000 0.0149(4) Uani 1 4 d S T P . .
Cu2 Cu 0.250000 0.250000 0.500000 0.0215(3) Uani 1 2 d S . P . .
Cu3 Cu 0.42087(11) 0.500000 0.77002(12) 0.0215(3) Uani 1 2 d S T P . .
P1 P 1.000000 0.500000 1.000000 0.0146(8) Uani 1 4 d S T P . .
O1W O 0.1489(6) 0.2717(4) 0.6018(6) 0.0388(17) Uani 1 1 d . . . . .
H1WA H 0.202977 0.248063 0.646375 0.058 Uiso 1 1 d R U . . .
H1WB H 0.096962 0.244693 0.560946 0.058 Uiso 1 1 d R U . . .
N1 N 0.3809(5) 0.4277(4) 0.6510(5) 0.0173(14) Uani 1 1 d . . . . .
C1 C 0.3283(6) 0.3717(5) 0.6511(7) 0.0247(19) Uani 1 1 d . . . . .
H1 H 0.299896 0.358141 0.713121 0.030 Uiso 1 1 calc R U . . .
N2 N 0.3204(5) 0.3360(4) 0.5498(6) 0.0205(15) Uani 1 1 d . . . . .
C2 C 0.3738(6) 0.3752(5) 0.4896(7) 0.0229(18) Uani 1 1 d . . . . .
H2 H 0.383026 0.364066 0.414988 0.028 Uiso 1 1 calc R U . . .
N3 N 0.4111(5) 0.4300(4) 0.5463(5) 0.0175(14) Uani 1 1 d . . . . .
O2 O 0.9764(5) 0.4338(4) 0.6976(6) 0.0389(18) Uani 1 1 d . . . . .
O3 O 0.5983(6) 0.500000 0.7347(6) 0.0189(17) Uani 1 2 d S T P B .
O4 O 1.1813(5) 0.5658(4) 0.8257(7) 0.046(2) Uani 1 1 d . . . . .
O5 O 0.4600(5) 0.5664(4) 0.9016(5) 0.0362(17) Uani 1 1 d . . . . .
O6 O 1.0474(5) 0.3407(4) 0.8610(6) 0.048(2) Uani 1 1 d . . . . .
O7 O 0.8650(6) 0.3127(4) 0.6759(5) 0.0383(17) Uani 1 1 d . . . . .
O9B O 0.7725(14) 0.4231(10) 0.7327(14) 0.019(3) Uani 0.51(3) 1 d . U P B 2
O11B O 0.742(2) 0.5526(11) 0.9504(17) 0.015(4) Uani 0.47(5) 1 d . U P B 2
O12 O 1.2720(6) 0.6850(4) 0.9282(7) 0.052(2) Uani 1 1 d . . . . .
O14 O 1.1281(7) 0.500000 0.6028(7) 0.050(3) Uani 1 2 d S T P . .
C3 C 0.500000 0.5362(8) 1.000000 0.032(3) Uani 1 2 d S T P . .
O15 O 0.9036(8) 0.4527(5) 0.9360(8) 0.013(2) Uani 0.5 1 d . U P B .
O16 O 0.9686(8) 0.4595(6) 1.0943(8) 0.015(2) Uani 0.5 1 d . . P B .
O17B O 0.8402(12) 0.3275(9) 0.8982(12) 0.020(4) Uani 0.51(3) 1 d . U P B 2
O3W O 1.000000 0.3581(5) 0.500000 0.039(2) Uani 1 2 d S T P . .
H3WA H 0.997410 0.371303 0.429510 0.059 Uiso 0.5 1 d R U P . .
H3WB H 1.032580 0.389353 0.545270 0.059 Uiso 0.5 1 d R U P . .
Cu4 Cu 1.18200(3) 0.62413(2) 0.95276(3) 0.02225(15) Uani 0.205(3) 1 d . . P A 2
O9A O 0.8087(14) 0.4446(10) 0.7613(14) 0.021(3) Uani 0.49(3) 1 d . U P B 1
O17A O 0.8742(14) 0.3539(10) 0.9222(13) 0.021(4) Uani 0.49(3) 1 d . U P B 1
O11A O 0.7043(17) 0.5755(13) 0.9284(14) 0.020(4) Uani 0.53(5) 1 d . U P B 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
W1 O2 1.928(6) 6_565 ?
W1 O2 1.928(6) . ?
W1 O4 1.897(7) . ?
W1 O4 1.897(7) 6_565 ?
W1 O14 1.709(9) . ?
W1 O16 2.454(10) 5_767 ?
W1 O16 2.454(10) 2_757 ?
W2 O2 1.907(7) . ?
W2 O6 1.886(6) . ?
W2 O7 1.693(7) . ?
W2 O9B 1.968(14) . ?
W2 O15 2.419(10) . ?
W2 O16 2.522(10) 2_757 ?
W2 O17B 2.019(14) . ?
W2 O9A 1.902(15) . ?
W2 O17A 1.844(12) . ?
W3 O3 1.694(7) . ?
W3 O9B 2.035(17) 6_565 ?
W3 O9B 2.035(17) . ?
W3 O11B 1.776(14) 6_565 ?
W3 O11B 1.777(14) . ?
W3 O15 2.485(10) . ?
W3 O15 2.484(10) 6_565 ?
W3 O9A 1.805(15) . ?
W3 O9A 1.805(15) 6_565 ?
W3 O11A 2.01(2) 6_565 ?
W3 O11A 2.01(2) . ?
W4 O4 1.875(7) . ?
W4 O6 1.906(6) 6_565 ?
W4 O12 1.755(8) . ?
W4 O15 2.449(10) 5_767 ?
W4 O16 2.505(11) 5_767 ?
W4 O17A 1.837(13) 5_767 ?
W4 O11A 1.974(13) 2_757 ?
Cu1 N3 1.970(7) 6_565 ?
Cu1 N3 1.970(7) 2_656 ?
Cu1 N3 1.970(7) 5_666 ?
Cu1 N3 1.970(7) . ?
Cu2 O1W 2.023(6) 7_556 ?
Cu2 O1W 2.023(6) . ?
Cu2 H1WA 1.947(6) 7_556 ?
Cu2 H1WA 1.9473 . ?
Cu2 N2 1.957(7) . ?
Cu2 N2 1.957(7) 7_556 ?
Cu3 N1 1.968(7) . ?
Cu3 N1 1.968(7) 6_565 ?
Cu3 O3 2.424(7) . ?
Cu3 O5 1.981(6) 6_565 ?
Cu3 O5 1.981(6) . ?
P1 O15 1.576(10) 6_565 ?
P1 O15 1.576(10) . ?
P1 O15 1.576(10) 5_767 ?
P1 O15 1.576(10) 2_757 ?
P1 O16 1.500(10) 6_565 ?
P1 O16 1.500(10) 5_767 ?
P1 O16 1.500(10) . ?
P1 O16 1.500(10) 2_757 ?
O1W H1WA 0.8830 . ?
O1W H1WB 0.8893 . ?
N1 C1 1.307(11) . ?
N1 N3 1.370(8) . ?
C1 H1 0.9300 . ?
C1 N2 1.354(11) . ?
N2 C2 1.353(10) . ?
C2 H2 0.9300 . ?
C2 N3 1.301(10) . ?
O4 Cu4 1.875(7) . ?
O5 C3 1.270(9) . ?
O12 Cu4 1.755(8) . ?
C3 C3 1.45(3) 5_667 ?
O15 O16 1.774(14) 2_757 ?
O3W H3WA 0.8501 2_756 ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8503 2_756 ?
O3W H3WB 0.8503 . ?

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 O2 86.8(4) . 6_565 ?
O2 W1 O16 64.4(3) . 2_757 ?
O2 W1 O16 91.3(3) 6_565 2_757 ?
O2 W1 O16 91.3(3) . 5_767 ?
O2 W1 O16 64.4(3) 6_565 5_767 ?
O4 W1 O2 156.3(4) . . ?
O4 W1 O2 87.9(3) 6_565 . ?
O4 W1 O2 87.9(3) . 6_565 ?
O4 W1 O2 156.3(4) 6_565 6_565 ?
O4 W1 O4 87.8(4) 6_565 . ?
O4 W1 O16 65.7(3) 6_565 2_757 ?
O4 W1 O16 92.7(3) . 2_757 ?
O4 W1 O16 92.7(3) 6_565 5_767 ?
O4 W1 O16 65.7(3) . 5_767 ?
O14 W1 O2 101.2(3) . . ?
O14 W1 O2 101.2(3) . 6_565 ?
O14 W1 O4 102.5(3) . 6_565 ?
O14 W1 O4 102.5(3) . . ?
O14 W1 O16 160.6(3) . 2_757 ?
O14 W1 O16 160.6(3) . 5_767 ?
O16 W1 O16 38.6(5) 5_767 2_757 ?
O2 W2 O9B 91.1(5) . . ?
O2 W2 O15 93.4(3) . . ?
O2 W2 O16 63.2(3) . 2_757 ?
O2 W2 O17B 165.6(6) . . ?
O6 W2 O2 88.0(3) . . ?
O6 W2 O9B 164.9(7) . . ?
O6 W2 O15 94.1(4) . . ?
O6 W2 O16 65.7(4) . 2_757 ?
O6 W2 O17B 92.5(4) . . ?
O6 W2 O9A 146.6(7) . . ?
O7 W2 O2 101.4(3) . . ?
O7 W2 O6 101.6(4) . . ?
O7 W2 O9B 93.4(7) . . ?
O7 W2 O15 158.8(3) . . ?
O7 W2 O16 159.1(3) . 2_757 ?
O7 W2 O17B 92.6(6) . . ?
O7 W2 O9A 111.5(7) . . ?
O7 W2 O17A 112.4(8) . . ?
O9B W2 O15 70.9(6) . . ?
O9B W2 O17B 84.5(6) . . ?
O15 W2 O16 42.0(3) . 2_757 ?
O17B W2 O15 72.2(6) . . ?
O9A W2 O2 80.8(6) . . ?
O9A W2 O15 55.7(6) . . ?
O9A W2 O16 81.2(7) . 2_757 ?
O17A W2 O2 146.2(8) . . ?
O17A W2 O6 85.2(5) . . ?
O17A W2 O15 54.3(7) . . ?
O17A W2 O16 84.0(8) . 2_757 ?
O17A W2 O9A 86.8(6) . . ?
O3 W3 O9B 93.3(6) . . ?
O3 W3 O9B 93.3(6) . 6_565 ?
O3 W3 O11B 111.9(10) . 6_565 ?
O3 W3 O11B 111.9(10) . . ?
O3 W3 O15 157.5(2) . 6_565 ?
O3 W3 O15 157.5(2) . . ?
O3 W3 O9A 109.8(7) . 6_565 ?
O3 W3 O9A 109.8(7) . . ?
O3 W3 O11A 95.2(7) . 6_565 ?
O3 W3 O11A 95.2(7) . . ?
O9B W3 O15 68.5(5) . . ?
O9B W3 O15 102.0(6) 6_565 . ?
O11B W3 O9B 89.9(7) 6_565 . ?
O11B W3 O9B 153.1(11) . . ?
O11B W3 O11B 72.6(16) 6_565 . ?
O11B W3 O15 84.8(10) . . ?
O11B W3 O15 57.2(8) 6_565 . ?
O11B W3 O11A 86.8(12) . 6_565 ?
O11B W3 O11A 19.0(5) 6_565 6_565 ?
O15 W3 O15 44.7(5) 6_565 . ?
O9A W3 O9B 18.4(5) 6_565 6_565 ?
O9A W3 O9B 88.7(8) . 6_565 ?
O9A W3 O15 83.8(7) 6_565 . ?
O9A W3 O15 83.8(7) . 6_565 ?
O9A W3 O15 55.0(6) . . ?
O9A W3 O15 55.0(6) 6_565 6_565 ?
O9A W3 O9A 75.7(13) . 6_565 ?
O9A W3 O11A 153.7(9) 6_565 6_565 ?
O9A W3 O11A 88.5(7) 6_565 . ?
O9A W3 O11A 88.5(7) . 6_565 ?
O9A W3 O11A 153.7(9) . . ?
O11A W3 O9B 81.6(7) . 6_565 ?
O11A W3 O9B 171.5(9) 6_565 6_565 ?
O11A W3 O15 103.2(8) 6_565 6_565 ?
O11A W3 O15 69.9(6) 6_565 . ?
O11A W3 O15 69.9(6) . 6_565 ?
O11A W3 O15 103.2(8) . . ?
O11A W3 O11A 97.4(12) . 6_565 ?
O4 W4 O6 88.8(3) . 6_565 ?
O4 W4 O15 96.6(4) . 5_767 ?
O4 W4 O16 64.8(3) . 5_767 ?
O4 W4 O11A 95.0(7) . 2_757 ?
O6 W4 O15 93.2(4) 6_565 5_767 ?
O6 W4 O16 65.9(4) 6_565 5_767 ?
O6 W4 O11A 164.2(7) 6_565 2_757 ?
O12 W4 O4 99.7(4) . . ?
O12 W4 O6 101.1(4) . 6_565 ?
O12 W4 O15 158.4(3) . 5_767 ?
O12 W4 O16 158.9(3) . 5_767 ?
O12 W4 O17A 112.2(8) . 5_767 ?
O12 W4 O11A 93.3(9) . 2_757 ?
O15 W4 O16 42.7(3) 5_767 5_767 ?
O17A W4 O4 147.9(8) 5_767 . ?
O17A W4 O6 82.0(5) 5_767 6_565 ?
O17A W4 O15 53.7(7) 5_767 5_767 ?
O17A W4 O16 83.5(8) 5_767 5_767 ?
O17A W4 O11A 86.7(6) 5_767 2_757 ?
O11A W4 O15 71.2(8) 2_757 5_767 ?
O11A W4 O16 102.0(9) 2_757 5_767 ?
N3 Cu1 N3 90.5(4) 5_666 2_656 ?
N3 Cu1 N3 90.5(4) 6_565 . ?
N3 Cu1 N3 180.0(3) 6_565 2_656 ?
N3 Cu1 N3 180.0 5_666 . ?
N3 Cu1 N3 89.5(4) 5_666 6_565 ?
N3 Cu1 N3 89.5(4) 2_656 . ?
O1W Cu2 O1W 180.0(4) 7_556 . ?
O1W Cu2 H1WA 25.6 . . ?
O1W Cu2 H1WA 25.61(8) 7_556 7_556 ?
O1W Cu2 H1WA 154.4 7_556 . ?
O1W Cu2 H1WA 154.39(8) . 7_556 ?
H1WA Cu2 H1WA 180.0 . 7_556 ?
N2 Cu2 O1W 87.6(3) 7_556 7_556 ?
N2 Cu2 O1W 87.6(3) . . ?
N2 Cu2 O1W 92.4(3) . 7_556 ?
N2 Cu2 O1W 92.4(3) 7_556 . ?
N2 Cu2 H1WA 89(3) 7_556 7_556 ?
N2 Cu2 H1WA 90.7 7_556 . ?
N2 Cu2 H1WA 91(3) . 7_556 ?
N2 Cu2 H1WA 89.3 . . ?
N2 Cu2 N2 180.0 7_556 . ?
N1 Cu3 N1 94.6(4) 6_565 . ?
N1 Cu3 O3 87.8(2) 6_565 . ?
N1 Cu3 O3 87.8(2) . . ?
N1 Cu3 O5 90.6(3) . 6_565 ?
N1 Cu3 O5 174.5(3) 6_565 6_565 ?
N1 Cu3 O5 90.6(3) 6_565 . ?
N1 Cu3 O5 174.5(3) . . ?
O5 Cu3 O3 94.2(2) . . ?
O5 Cu3 O3 94.2(2) 6_565 . ?
O5 Cu3 O5 84.1(4) . 6_565 ?
O15 P1 O15 180.0 6_565 2_757 ?
O15 P1 O15 180.0 5_767 . ?
O15 P1 O15 73.7(8) 6_565 . ?
O15 P1 O15 73.7(8) 5_767 2_757 ?
O15 P1 O15 106.3(8) . 2_757 ?
O15 P1 O15 106.3(8) 5_767 6_565 ?
O16 P1 O15 70.4(5) 6_565 5_767 ?
O16 P1 O15 71.8(5) 5_767 5_767 ?
O16 P1 O15 109.6(5) 5_767 2_757 ?
O16 P1 O15 70.4(5) 5_767 6_565 ?
O16 P1 O15 70.4(5) . 2_757 ?
O16 P1 O15 108.2(5) . 5_767 ?
O16 P1 O15 109.6(5) . 6_565 ?
O16 P1 O15 109.6(5) 6_565 . ?
O16 P1 O15 108.2(5) 6_565 2_757 ?
O16 P1 O15 71.8(5) . . ?
O16 P1 O15 71.8(5) 2_757 2_757 ?
O16 P1 O15 70.4(5) 2_757 . ?
O16 P1 O15 71.8(5) 6_565 6_565 ?
O16 P1 O15 108.2(5) 5_767 . ?
O16 P1 O15 109.6(5) 2_757 5_767 ?
O16 P1 O15 108.2(5) 2_757 6_565 ?
O16 P1 O16 114.6(8) 6_565 5_767 ?
O16 P1 O16 180.0 6_565 2_757 ?
O16 P1 O16 65.4(8) 6_565 . ?
O16 P1 O16 180.0 . 5_767 ?
O16 P1 O16 65.4(8) 2_757 5_767 ?
O16 P1 O16 114.6(8) . 2_757 ?
Cu2 O1W H1WA 72.4 . . ?
Cu2 O1W H1WB 93.9 . . ?
H1WA O1W H1WB 110.4 . . ?
C1 N1 Cu3 131.8(5) . . ?
C1 N1 N3 107.4(7) . . ?
N3 N1 Cu3 120.8(5) . . ?
N1 C1 H1 124.2 . . ?
N1 C1 N2 111.7(7) . . ?
N2 C1 H1 124.2 . . ?
C1 N2 Cu2 129.8(6) . . ?
C2 N2 Cu2 128.0(6) . . ?
C2 N2 C1 102.2(7) . . ?
N2 C2 H2 123.3 . . ?
N3 C2 N2 113.4(7) . . ?
N3 C2 H2 123.3 . . ?
N1 N3 Cu1 126.0(5) . . ?
C2 N3 Cu1 128.5(5) . . ?
C2 N3 N1 105.4(6) . . ?
W2 O2 W1 138.9(4) . . ?
W3 O3 Cu3 135.0(4) . . ?
W4 O4 W1 138.3(4) . . ?
Cu4 O4 W1 138.3(4) . . ?
C3 O5 Cu3 109.3(8) . . ?
W2 O6 W4 138.2(5) . 6_565 ?
W2 O9B W3 126.8(10) . . ?
O5 C3 O5 123.3(14) . 2_657 ?
O5 C3 C3 118.4(7) 2_657 5_667 ?
O5 C3 C3 118.4(7) . 5_667 ?
W2 O15 W3 93.7(3) . . ?
W2 O15 W4 94.6(4) . 5_767 ?
W4 O15 W3 92.2(3) 5_767 . ?
P1 O15 W2 124.8(5) . . ?
P1 O15 W3 120.8(6) . . ?
P1 O15 W4 122.5(5) . 5_767 ?
P1 O15 O16 52.8(4) . 2_757 ?
O16 O15 W2 72.1(5) 2_757 . ?
O16 O15 W3 129.2(6) 2_757 . ?
O16 O15 W4 136.3(6) 2_757 5_767 ?
W1 O16 W2 92.4(3) 5_767 2_757 ?
W1 O16 W4 90.6(3) 5_767 5_767 ?
W4 O16 W2 89.6(3) 5_767 2_757 ?
P1 O16 W1 128.0(6) . 5_767 ?
P1 O16 W2 122.7(5) . 2_757 ?
P1 O16 W4 123.1(5) . 5_767 ?
H3WA O3W H3WA 143.8 . 2_756 ?
H3WA O3W H3WB 45.1 . 2_756 ?
H3WA O3W H3WB 104.4 . . ?
H3WA O3W H3WB 104.4 2_756 2_756 ?
H3WB O3W H3WA 45.1 . 2_756 ?
H3WB O3W H3WB 85.4 . 2_756 ?
O4 Cu4 O6 88.8(3) . 6_565 ?
O4 Cu4 O11B 83.7(7) . 2_757 ?
O4 Cu4 O17B 167.1(6) . 5_767 ?
O6 Cu4 O11B 147.8(9) 6_565 2_757 ?
O6 Cu4 O17B 89.1(4) 6_565 5_767 ?
O12 Cu4 O4 99.7(4) . . ?
O12 Cu4 O6 101.1(4) . 6_565 ?
O12 Cu4 O11B 110.9(9) . 2_757 ?
O12 Cu4 O17B 93.2(6) . 5_767 ?
W3 O9A W2 149.8(9) . . ?
W4 O17A W2 152.8(10) 5_767 . ?
W4 O11A W3 126.4(13) 2_757 . ?

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
W1 O4 Cu4 O6 -55.3(7) . . . 6_565 ?
W1 O4 Cu4 O11B 93.4(10) . . . 2_757 ?
W1 O4 Cu4 O12 -156.4(6) . . . . ?
W1 O4 Cu4 O17B 26(2) . . . 5_767 ?
Cu2 N2 C2 N3 179.5(6) . . . . ?
Cu3 N1 C1 N2 -179.2(6) . . . . ?
Cu3 N1 N3 Cu1 2.6(8) . . . . ?
Cu3 N1 N3 C2 179.2(6) . . . . ?
Cu3 O5 C3 O5 174.4(5) . . . 2_657 ?
Cu3 O5 C3 C3 -5.6(5) . . . 5_667 ?
N1 C1 N2 Cu2 -179.2(6) . . . . ?
N1 C1 N2 C2 0.6(10) . . . . ?
C1 N1 N3 Cu1 -176.2(6) . . . . ?
C1 N1 N3 C2 0.4(9) . . . . ?
C1 N2 C2 N3 -0.3(10) . . . . ?
N2 C2 N3 Cu1 176.5(5) . . . . ?
N2 C2 N3 N1 0.0(10) . . . . ?
N3 N1 C1 N2 -0.7(10) . . . . ?
O2 W1 O4 W4 -22.8(12) . . . . ?
O2 W1 O4 W4 54.2(6) 6_565 . . . ?
O2 W1 O4 Cu4 -22.8(12) . . . . ?
O2 W1 O4 Cu4 54.2(6) 6_565 . . . ?
O2 W2 O6 W4 53.3(6) . . . 6_565 ?
O2 W2 O17A W4 50(3) . . . 5_767 ?
O3 W3 O9A W2 -129(2) . . . . ?
O4 W1 O4 W4 -102.5(5) 6_565 . . . ?
O4 W1 O4 Cu4 -102.5(5) 6_565 . . . ?
O6 W2 O17A W4 129(3) . . . 5_767 ?
O6 W4 O4 W1 -55.3(7) 6_565 . . . ?
O7 W2 O6 W4 154.5(6) . . . 6_565 ?
O7 W2 O17A W4 -130(3) . . . 5_767 ?
O9B W3 O3 Cu3 130.8(4) . . . . ?
O9B W3 O3 Cu3 -130.8(4) 6_565 . . . ?
O11B W3 O3 Cu3 -39.6(7) . . . . ?
O11B W3 O3 Cu3 39.6(7) 6_565 . . . ?
O12 W4 O4 W1 -156.4(6) . . . . ?
O14 W1 O4 W4 155.2(6) . . . . ?
O14 W1 O4 Cu4 155.2(6) . . . . ?
O15 W2 O6 W4 -40.0(7) . . . 6_565 ?
O15 W2 O17A W4 31(2) . . . 5_767 ?
O15 W3 O3 Cu3 96.0(8) . . . . ?
O15 W3 O3 Cu3 -96.0(8) 6_565 . . . ?
O15 W3 O9A W2 69(3) 6_565 . . . ?
O15 W3 O9A W2 32(2) . . . . ?
O15 W4 O4 W1 37.8(7) 5_767 . . . ?
O15 P1 O15 W2 119.1(5) 6_565 . . . ?
O15 P1 O15 W2 -60.9(5) 2_757 . . . ?
O15 P1 O15 W3 178.6(7) 2_757 . . . ?
O15 P1 O15 W3 -1.4(7) 6_565 . . . ?
O15 P1 O15 W4 63.1(5) 2_757 . . 5_767 ?
O15 P1 O15 W4 -116.9(5) 6_565 . . 5_767 ?
O15 P1 O15 O16 116.8(5) 6_565 . . 2_757 ?
O15 P1 O15 O16 -63.2(5) 2_757 . . 2_757 ?
O15 P1 O16 W1 57.6(8) 5_767 . . 5_767 ?
O15 P1 O16 W1 -122.4(8) . . . 5_767 ?
O15 P1 O16 W1 -57.9(8) 6_565 . . 5_767 ?
O15 P1 O16 W1 122.1(8) 2_757 . . 5_767 ?
O15 P1 O16 W2 113.4(7) . . . 2_757 ?
O15 P1 O16 W2 177.8(6) 6_565 . . 2_757 ?
O15 P1 O16 W2 -66.6(7) 5_767 . . 2_757 ?
O15 P1 O16 W2 -2.2(6) 2_757 . . 2_757 ?
O15 P1 O16 W4 179.3(6) 5_767 . . 5_767 ?
O15 P1 O16 W4 -116.3(8) 2_757 . . 5_767 ?
O15 P1 O16 W4 -0.7(6) . . . 5_767 ?
O15 P1 O16 W4 63.7(8) 6_565 . . 5_767 ?
O16 W1 O4 W4 -8.6(6) 5_767 . . . ?
O16 W1 O4 W4 -37.0(7) 2_757 . . . ?
O16 W1 O4 Cu4 -8.6(6) 5_767 . . . ?
O16 W1 O4 Cu4 -37.0(7) 2_757 . . . ?
O16 W2 O6 W4 -8.1(6) 2_757 . . 6_565 ?
O16 W2 O17A W4 63(3) 2_757 . . 5_767 ?
O16 W4 O4 W1 8.5(6) 5_767 . . . ?
O16 P1 O15 W2 2.3(6) 2_757 . . . ?
O16 P1 O15 W2 -177.7(6) 6_565 . . . ?
O16 P1 O15 W2 -123.2(8) . . . . ?
O16 P1 O15 W2 56.8(8) 5_767 . . . ?
O16 P1 O15 W3 -63.7(7) 5_767 . . . ?
O16 P1 O15 W3 -118.2(7) 2_757 . . . ?
O16 P1 O15 W3 116.3(7) . . . . ?
O16 P1 O15 W3 61.8(7) 6_565 . . . ?
O16 P1 O15 W4 126.3(7) 2_757 . . 5_767 ?
O16 P1 O15 W4 -53.7(7) 6_565 . . 5_767 ?
O16 P1 O15 W4 0.7(6) . . . 5_767 ?
O16 P1 O15 W4 -179.3(6) 5_767 . . 5_767 ?
O16 P1 O15 O16 180.003(2) 6_565 . . 2_757 ?
O16 P1 O15 O16 -125.6(8) . . . 2_757 ?
O16 P1 O15 O16 54.4(8) 5_767 . . 2_757 ?
O16 P1 O16 W1 0.2(8) 6_565 . . 5_767 ?
O16 P1 O16 W1 -179.8(8) 2_757 . . 5_767 ?
O16 P1 O16 W2 -124.0(5) 6_565 . . 2_757 ?
O16 P1 O16 W2 56.0(5) 2_757 . . 2_757 ?
O16 P1 O16 W4 121.9(5) 6_565 . . 5_767 ?
O16 P1 O16 W4 -58.1(5) 2_757 . . 5_767 ?
O9A W2 O6 W4 -16.7(13) . . . 6_565 ?
O9A W2 O17A W4 -18(3) . . . 5_767 ?
O9A W3 O3 Cu3 -139.3(6) 6_565 . . . ?
O9A W3 O3 Cu3 139.3(6) . . . . ?
O9A W3 O9A W2 125(2) 6_565 . . . ?
O17A W2 O6 W4 -93.6(9) . . . 6_565 ?
O17A W4 O4 W1 17.6(12) 5_767 . . . ?
O11A W3 O3 Cu3 -49.0(5) . . . . ?
O11A W3 O3 Cu3 49.0(5) 6_565 . . . ?
O11A W3 O9A W2 -34(3) 6_565 . . . ?
O11A W3 O9A W2 70(3) . . . . ?
O11A W4 O4 W1 109.4(10) 2_757 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.199 0.000 72.1 34.6 '3 H2O'
2 0.000 0.801 0.000 72.1 30.2 '3 H2O'
3 0.500 0.301 0.000 72.1 30.2 '3 H2O'
4 0.500 0.699 0.000 72.1 34.6 '3 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
