# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_cu_sq
_database_code_depnum_ccdc_archive 'CCDC 2382841'
loop_
_audit_author_name
_audit_author_address
'YongZhi Li'
;China University of Mining  Technology
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_cu_sq               
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        6.9 Ratio.
RESPONSE: This is attributed to the larger thermal ellipsoid of copper coordinated water molecules.
;
_vrf_PLAT420_cu_sq               
;
PROBLEM:  D-H Bond Without Acceptor  O1W      --H1WA     .     Please Check
RESPONSE: These acceptor atoms maybe have been removed by the SQUEEZE routine in the PLATON software package.
;
_vrf_PLAT971_cu_sq               
;
PROBLEM: Check Calcd Resid. Dens.  1.72Ang From C9              2.72 eA-3  
RESPONSE: This is caused by the disprded solvent molecules.
;
_vrf_PLAT976_cu_sq               
;
PROBLEM:  Check Calcd Resid. Dens.  0.59Ang From O3W     .      -1.63 eA-3
RESPONSE: This is caused by the disprded solvent molecules.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Cu7 O37'
_chemical_formula_weight         1653.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   18.413(3)
_cell_length_b                   13.933(2)
_cell_length_c                   22.357(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.418(4)
_cell_angle_gamma                90
_cell_volume                     5339.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    222(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      25.30
_cell_measurement_theta_max      2.31

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_F_000             1654
_exptl_transmission_factor_min   0.6320
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.425
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      222(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47434
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         25.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10050
_reflns_number_gt                7945
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1174P)²+137.4586P] 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         10050
_refine_ls_number_parameters     443
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_ref         0.3086
_refine_ls_wR_factor_gt          0.2990
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.044
_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
Cu1 Cu -0.05206(9) 0.2500 0.45576(7) 0.0155(4) Uani 1 2 d S TU P . .
Cu2 Cu -0.00539(8) 0.2500 0.35583(7) 0.0146(4) Uani 1 2 d S TU P . .
Cu3 Cu 0.36852(8) 0.50240(13) 0.36377(6) 0.0393(4) Uani 1 1 d . U . . .
Cu4 Cu 0.5000 0.5000 0.5000 0.0264(4) Uani 1 2 d S U P . .
Cu5 Cu 0.45765(9) 0.7500 0.95267(7) 0.0162(4) Uani 1 2 d S TU P . .
Cu6 Cu 0.68649(8) 0.2500 1.04590(7) 0.0150(4) Uani 1 2 d S TU P . .
O1 O 0.0290(4) 0.3487(5) 0.4913(3) 0.0259(15) Uani 1 1 d . U . . .
O1W O -0.0870(7) 0.2500 0.5345(6) 0.066(5) Uani 1 2 d S TU P . .
H1WA H -0.1145 0.2998 0.5324 0.098 Uiso 1 1 d R U . . .
O2 O 0.0668(4) 0.3477(6) 0.4067(3) 0.0350(19) Uani 1 1 d . U . . .
O2W O 0.0465(7) 0.2500 0.2769(6) 0.043(3) Uani 1 2 d S TU P . .
H2WA H 0.0749 0.2006 0.2810 0.064 Uiso 1 1 d R U . . .
O3 O 0.3103(4) 0.4982(7) 0.4190(4) 0.045(2) Uani 1 1 d . U . . .
O3W O 0.2855(11) 0.6035(15) 0.3087(7) 0.154(7) Uani 1 1 d . U . . .
H3WA H 0.3051 0.6511 0.2961 0.230 Uiso 1 1 d R U . . .
H3WB H 0.2571 0.6239 0.3286 0.230 Uiso 1 1 d R U . . .
O4 O 0.4039(4) 0.5020(6) 0.5182(3) 0.0291(17) Uani 1 1 d . U . . .
O4W O 0.2776(11) 0.411(2) 0.3039(8) 0.071(5) Uani 0.5 1 d . U P . .
H4WA H 0.2483 0.3924 0.3236 0.106 Uiso 0.5 1 d R U P . .
H4WB H 0.2968 0.3616 0.2928 0.106 Uiso 0.5 1 d R U P . .
O5 O 0.1245(4) 0.6536(5) 0.5966(3) 0.0223(14) Uani 1 1 d . U . . .
O5W O 0.4482(5) 0.6000(11) 0.4258(4) 0.082(3) Uani 1 1 d . U . . .
H5WA H 0.4259 0.6461 0.4373 0.124 Uiso 1 1 d R U . . .
H5WB H 0.4803 0.6217 0.4099 0.124 Uiso 1 1 d R U . . .
O6 O 0.0858(4) 0.6537(5) 0.6813(3) 0.0271(16) Uani 1 1 d . U . . .
O6W O 0.4454(5) 0.4057(11) 0.4227(4) 0.081(3) Uani 1 1 d . U . . .
H6WA H 0.4771 0.3842 0.4062 0.121 Uiso 1 1 d R U . . .
H6WB H 0.4226 0.3593 0.4332 0.121 Uiso 1 1 d R U . . .
O7 O 0.4143(4) 0.6527(5) 0.8842(3) 0.0242(15) Uani 1 1 d . U . . .
O7W O 0.5749(7) 0.7500 0.9525(6) 0.066(4) Uani 1 2 d S TU P . .
H7WA H 0.5862 0.8058 0.9433 0.098 Uiso 1 1 d R U . . .
O8 O 0.2932(4) 0.6521(5) 0.8871(3) 0.0252(15) Uani 1 1 d . U . . .
O8W O 0.8056(6) 0.2500 1.0447(6) 0.051(3) Uani 1 2 d S TU P . .
H8WA H 0.8251 0.3058 1.0538 0.076 Uiso 1 1 d R U . . .
O9 O 0.5864(5) 0.5000(6) 0.7034(4) 0.0385(19) Uani 1 1 d . U . . .
O10A O 0.6930(9) 0.505(2) 0.7897(9) 0.070(7) Uani 0.63(4) 1 d . U P A 1
O10B O 0.6823(16) 0.422(4) 0.7759(16) 0.070(13) Uani 0.37(4) 1 d . U P A 2
O11 O 0.6443(4) 0.3469(6) 0.9786(4) 0.0385(19) Uani 1 1 d . U . . .
O12 O 0.5226(4) 0.3474(6) 0.9789(3) 0.0276(16) Uani 1 1 d . U . . .
O13 O 0.2062(7) 0.4944(9) 0.2128(9) 0.105(5) Uani 1 1 d . U . . .
H13 H 0.2362 0.4988 0.2503 0.158 Uiso 1 1 d R U . . .
C1 C 0.0736(5) 0.3717(7) 0.4642(5) 0.0216(19) Uani 1 1 d . U . . .
C2 C 0.1464(5) 0.4265(8) 0.5009(4) 0.022(2) Uani 1 1 d . U . . .
C3 C 0.2023(6) 0.4435(9) 0.4727(5) 0.028(2) Uani 1 1 d . U . . .
H3 H 0.1911 0.4277 0.4293 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2720(6) 0.4827(8) 0.5081(4) 0.024(2) Uani 1 1 d . U . . .
C5 C 0.3345(6) 0.4933(9) 0.4803(5) 0.034(3) Uani 1 1 d . U . . .
C6 C 0.2889(6) 0.5096(8) 0.5720(4) 0.027(2) Uani 1 1 d . U . . .
H6 H 0.3385 0.5331 0.5972 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2298(5) 0.5008(6) 0.5978(4) 0.0165(17) Uani 1 1 d . U . . .
C8 C 0.1596(5) 0.4572(7) 0.5623(4) 0.0169(17) Uani 1 1 d . U . . .
H8 H 0.1211 0.4486 0.5803 0.020 Uiso 1 1 calc R U . . .
C9 C 0.1326(5) 0.6313(7) 0.6526(5) 0.0210(19) Uani 1 1 d . U . . .
C10 C 0.2063(5) 0.5816(7) 0.6940(4) 0.0183(18) Uani 1 1 d . U . . .
C11 C 0.2513(5) 0.5268(7) 0.6678(4) 0.0166(17) Uani 1 1 d . U . . .
C12 C 0.3252(5) 0.4975(6) 0.7091(4) 0.0151(17) Uani 1 1 d . U . . .
H12 H 0.3539 0.4564 0.6927 0.018 Uiso 1 1 calc R U . . .
C13 C 0.3596(5) 0.5264(7) 0.7748(4) 0.0169(17) Uani 1 1 d . U . . .
C14 C 0.3137(5) 0.5818(7) 0.7991(4) 0.0185(18) Uani 1 1 d . U . . .
C15 C 0.2359(5) 0.6043(6) 0.7585(4) 0.0157(17) Uani 1 1 d . U . . .
H15 H 0.2035 0.6359 0.7763 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3438(5) 0.6317(7) 0.8626(4) 0.0174(18) Uani 1 1 d . U . . .
C17 C 0.4419(5) 0.4981(6) 0.8083(4) 0.0145(17) Uani 1 1 d . U . . .
C18 C 0.4914(6) 0.5082(9) 0.7738(5) 0.031(2) Uani 1 1 d . U . . .
H18 H 0.4726 0.5351 0.7324 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5695(6) 0.4778(9) 0.8014(5) 0.035(2) Uani 1 1 d . U . . .
C20 C 0.6178(8) 0.4822(14) 0.7589(7) 0.062(4) Uani 1 1 d . U . . .
C21 C 0.5954(6) 0.4355(9) 0.8606(5) 0.037(3) Uani 1 1 d . U . . .
H21 H 0.6468 0.4124 0.8785 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5453(6) 0.4265(9) 0.8946(5) 0.032(2) Uani 1 1 d . U . . .
C23 C 0.4701(5) 0.4543(7) 0.8682(4) 0.0183(18) Uani 1 1 d . U . . .
H23 H 0.4363 0.4439 0.8905 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5754(6) 0.3705(8) 0.9573(4) 0.025(2) 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
Cu1 O5 1.953(6) 2_546 ?
Cu1 O5 1.953(6) 3_566 ?
Cu1 O1 1.971(7) 4_565 ?
Cu1 O1 1.971(7) . ?
Cu1 O1W 2.084(12) . ?
Cu1 Cu2 2.671(2) . ?
Cu2 O6 1.945(7) 2_546 ?
Cu2 O6 1.945(7) 3_566 ?
Cu2 O2 1.951(7) 4_565 ?
Cu2 O2 1.951(7) . ?
Cu2 O2W 2.292(11) . ?
Cu3 O3 1.909(7) . ?
Cu3 O9 1.963(8) 3_666 ?
Cu3 O6W 2.047(12) . ?
Cu3 O5W 2.107(12) . ?
Cu3 O3W 2.112(16) . ?
Cu3 O4W 2.14(2) . ?
Cu4 O4 1.955(7) 3_666 ?
Cu4 O4 1.955(7) . ?
Cu4 O5W 2.108(13) . ?
Cu4 O5W 2.108(13) 3_666 ?
Cu4 O6W 2.111(12) 3_666 ?
Cu4 O6W 2.111(12) . ?
Cu5 O12 1.978(7) 2_657 ?
Cu5 O12 1.978(7) 3_667 ?
Cu5 O7 1.982(7) 4_575 ?
Cu5 O7 1.982(7) . ?
Cu5 O7W 2.160(13) . ?
Cu5 Cu6 2.666(2) 3_667 ?
Cu6 O8 1.958(7) 3_667 ?
Cu6 O8 1.958(7) 2_647 ?
Cu6 O11 1.959(8) . ?
Cu6 O11 1.959(8) 4_565 ?
Cu6 O8W 2.203(11) . ?
Cu6 Cu5 2.666(2) 3_667 ?
O1 C1 1.227(12) . ?
O1W H1WA 0.8498 . ?
O2 C1 1.289(12) . ?
O2W H2WA 0.8500 . ?
O3 C5 1.279(13) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4 C5 1.255(12) . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8506 . ?
O5 C9 1.245(12) . ?
O5 Cu1 1.953(6) 3_566 ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O6 C9 1.287(12) . ?
O6 Cu2 1.945(7) 3_566 ?
O6W H6WA 0.8497 . ?
O6W H6WB 0.8500 . ?
O7 C16 1.242(11) . ?
O7W H7WA 0.8500 . ?
O8 C16 1.274(11) . ?
O8 Cu6 1.958(7) 3_667 ?
O8W H8WA 0.8500 . ?
O9 C20 1.188(15) . ?
O9 Cu3 1.963(8) 3_666 ?
O10A C20 1.34(2) . ?
O10B C20 1.39(3) . ?
O11 C24 1.226(12) . ?
O12 C24 1.273(12) . ?
O12 Cu5 1.978(7) 3_667 ?
O13 H13 0.8201 . ?
C1 C2 1.500(13) . ?
C2 C8 1.372(13) . ?
C2 C3 1.411(14) . ?
C3 C4 1.354(13) . ?
C3 H3 0.9400 . ?
C4 C6 1.397(13) . ?
C4 C5 1.502(13) . ?
C6 C7 1.412(14) . ?
C6 H6 0.9400 . ?
C7 C8 1.386(12) . ?
C7 C11 1.512(12) . ?
C8 H8 0.9400 . ?
C9 C10 1.504(13) . ?
C10 C15 1.378(12) . ?
C10 C11 1.403(13) . ?
C11 C12 1.397(12) . ?
C12 C13 1.429(12) . ?
C12 H12 0.9400 . ?
C13 C14 1.393(13) . ?
C13 C17 1.478(12) . ?
C14 C15 1.423(12) . ?
C14 C16 1.495(12) . ?
C15 H15 0.9400 . ?
C17 C23 1.387(12) . ?
C17 C18 1.400(15) . ?
C18 C19 1.406(15) . ?
C18 H18 0.9400 . ?
C19 C21 1.367(14) . ?
C19 C20 1.522(18) . ?
C21 C22 1.398(15) . ?
C21 H21 0.9400 . ?
C22 C23 1.350(14) . ?
C22 C24 1.521(13) . ?
C23 H23 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 O5 86.9(4) 2_546 3_566 ?
O5 Cu1 O1 90.8(3) 2_546 4_565 ?
O5 Cu1 O1 166.6(3) 3_566 4_565 ?
O5 Cu1 O1 166.6(3) 2_546 . ?
O5 Cu1 O1 90.8(3) 3_566 . ?
O1 Cu1 O1 88.5(4) 4_565 . ?
O5 Cu1 O1W 98.8(3) 2_546 . ?
O5 Cu1 O1W 98.8(3) 3_566 . ?
O1 Cu1 O1W 94.7(3) 4_565 . ?
O1 Cu1 O1W 94.7(3) . . ?
O5 Cu1 Cu2 81.74(19) 2_546 . ?
O5 Cu1 Cu2 81.74(19) 3_566 . ?
O1 Cu1 Cu2 84.8(2) 4_565 . ?
O1 Cu1 Cu2 84.8(2) . . ?
O1W Cu1 Cu2 179.3(4) . . ?
O6 Cu2 O6 87.2(4) 2_546 3_566 ?
O6 Cu2 O2 91.0(3) 2_546 4_565 ?
O6 Cu2 O2 168.5(3) 3_566 4_565 ?
O6 Cu2 O2 168.5(3) 2_546 . ?
O6 Cu2 O2 91.0(3) 3_566 . ?
O2 Cu2 O2 88.4(5) 4_565 . ?
O6 Cu2 O2W 97.9(3) 2_546 . ?
O6 Cu2 O2W 97.9(3) 3_566 . ?
O2 Cu2 O2W 93.6(3) 4_565 . ?
O2 Cu2 O2W 93.6(3) . . ?
O6 Cu2 Cu1 86.0(2) 2_546 . ?
O6 Cu2 Cu1 86.0(2) 3_566 . ?
O2 Cu2 Cu1 82.6(2) 4_565 . ?
O2 Cu2 Cu1 82.6(2) . . ?
O2W Cu2 Cu1 174.6(3) . . ?
O3 Cu3 O9 171.2(3) . 3_666 ?
O3 Cu3 O6W 89.1(4) . . ?
O9 Cu3 O6W 95.4(4) 3_666 . ?
O3 Cu3 O5W 90.8(4) . . ?
O9 Cu3 O5W 97.3(4) 3_666 . ?
O6W Cu3 O5W 81.3(5) . . ?
O3 Cu3 O3W 86.5(6) . . ?
O9 Cu3 O3W 89.1(6) 3_666 . ?
O6W Cu3 O3W 175.5(6) . . ?
O5W Cu3 O3W 97.8(7) . . ?
O3 Cu3 O4W 83.7(5) . . ?
O9 Cu3 O4W 88.0(5) 3_666 . ?
O6W Cu3 O4W 102.1(8) . . ?
O5W Cu3 O4W 173.4(7) . . ?
O3W Cu3 O4W 78.4(9) . . ?
O4 Cu4 O4 180.0 3_666 . ?
O4 Cu4 O5W 91.7(3) 3_666 . ?
O4 Cu4 O5W 88.3(3) . . ?
O4 Cu4 O5W 88.3(3) 3_666 3_666 ?
O4 Cu4 O5W 91.7(3) . 3_666 ?
O5W Cu4 O5W 180.0 . 3_666 ?
O4 Cu4 O6W 89.0(3) 3_666 3_666 ?
O4 Cu4 O6W 91.0(3) . 3_666 ?
O5W Cu4 O6W 100.2(5) . 3_666 ?
O5W Cu4 O6W 79.8(5) 3_666 3_666 ?
O4 Cu4 O6W 91.0(3) 3_666 . ?
O4 Cu4 O6W 89.0(3) . . ?
O5W Cu4 O6W 79.8(5) . . ?
O5W Cu4 O6W 100.2(5) 3_666 . ?
O6W Cu4 O6W 180.0 3_666 . ?
O12 Cu5 O12 86.7(4) 2_657 3_667 ?
O12 Cu5 O7 92.1(3) 2_657 4_575 ?
O12 Cu5 O7 167.4(3) 3_667 4_575 ?
O12 Cu5 O7 167.4(3) 2_657 . ?
O12 Cu5 O7 92.1(3) 3_667 . ?
O7 Cu5 O7 86.3(4) 4_575 . ?
O12 Cu5 O7W 95.8(3) 2_657 . ?
O12 Cu5 O7W 95.8(3) 3_667 . ?
O7 Cu5 O7W 96.9(3) 4_575 . ?
O7 Cu5 O7W 96.9(3) . . ?
O12 Cu5 Cu6 83.8(2) 2_657 3_667 ?
O12 Cu5 Cu6 83.8(2) 3_667 3_667 ?
O7 Cu5 Cu6 83.51(19) 4_575 3_667 ?
O7 Cu5 Cu6 83.51(19) . 3_667 ?
O7W Cu5 Cu6 179.5(3) . 3_667 ?
O8 Cu6 O8 88.3(4) 3_667 2_647 ?
O8 Cu6 O11 91.1(3) 3_667 . ?
O8 Cu6 O11 168.3(3) 2_647 . ?
O8 Cu6 O11 168.3(3) 3_667 4_565 ?
O8 Cu6 O11 91.1(3) 2_647 4_565 ?
O11 Cu6 O11 87.2(5) . 4_565 ?
O8 Cu6 O8W 95.5(3) 3_667 . ?
O8 Cu6 O8W 95.5(3) 2_647 . ?
O11 Cu6 O8W 96.2(3) . . ?
O11 Cu6 O8W 96.2(3) 4_565 . ?
O8 Cu6 Cu5 84.49(19) 3_667 3_667 ?
O8 Cu6 Cu5 84.49(19) 2_647 3_667 ?
O11 Cu6 Cu5 83.8(2) . 3_667 ?
O11 Cu6 Cu5 83.8(2) 4_565 3_667 ?
O8W Cu6 Cu5 180.0(3) . 3_667 ?
C1 O1 Cu1 121.8(6) . . ?
Cu1 O1W H1WA 108.2 . . ?
C1 O2 Cu2 124.1(6) . . ?
Cu2 O2W H2WA 109.4 . . ?
C5 O3 Cu3 129.6(7) . . ?
Cu3 O3W H3WA 114.1 . . ?
Cu3 O3W H3WB 111.7 . . ?
H3WA O3W H3WB 109.3 . . ?
C5 O4 Cu4 129.4(6) . . ?
Cu3 O4W H4WA 110.8 . . ?
Cu3 O4W H4WB 110.5 . . ?
H4WA O4W H4WB 108.5 . . ?
C9 O5 Cu1 125.4(6) . 3_566 ?
Cu3 O5W Cu4 95.6(6) . . ?
Cu3 O5W H5WA 112.9 . . ?
Cu4 O5W H5WA 113.1 . . ?
Cu3 O5W H5WB 112.2 . . ?
Cu4 O5W H5WB 112.3 . . ?
H5WA O5W H5WB 110.1 . . ?
C9 O6 Cu2 119.9(6) . 3_566 ?
Cu3 O6W Cu4 97.4(6) . . ?
Cu3 O6W H6WA 112.2 . . ?
Cu4 O6W H6WA 112.2 . . ?
Cu3 O6W H6WB 112.5 . . ?
Cu4 O6W H6WB 112.5 . . ?
H6WA O6W H6WB 109.8 . . ?
C16 O7 Cu5 122.0(6) . . ?
Cu5 O7W H7WA 109.5 . . ?
C16 O8 Cu6 121.2(6) . 3_667 ?
Cu6 O8W H8WA 109.4 . . ?
C20 O9 Cu3 128.0(9) . 3_666 ?
C24 O11 Cu6 123.1(7) . . ?
C24 O12 Cu5 121.1(6) . 3_667 ?
O1 C1 O2 125.8(9) . . ?
O1 C1 C2 119.2(8) . . ?
O2 C1 C2 114.8(8) . . ?
C8 C2 C3 120.3(9) . . ?
C8 C2 C1 120.2(8) . . ?
C3 C2 C1 119.5(8) . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C6 121.1(9) . . ?
C3 C4 C5 120.2(8) . . ?
C6 C4 C5 118.6(9) . . ?
O4 C5 O3 126.0(9) . . ?
O4 C5 C4 118.4(9) . . ?
O3 C5 C4 115.4(9) . . ?
C4 C6 C7 118.5(9) . . ?
C4 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 120.1(8) . . ?
C8 C7 C11 122.3(8) . . ?
C6 C7 C11 116.9(8) . . ?
C2 C8 C7 119.7(9) . . ?
C2 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
O5 C9 O6 125.8(9) . . ?
O5 C9 C10 118.9(8) . . ?
O6 C9 C10 115.0(8) . . ?
C15 C10 C11 119.5(8) . . ?
C15 C10 C9 117.5(8) . . ?
C11 C10 C9 122.1(8) . . ?
C12 C11 C10 117.7(8) . . ?
C12 C11 C7 115.9(8) . . ?
C10 C11 C7 126.3(8) . . ?
C11 C12 C13 123.8(9) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C14 C13 C12 116.9(8) . . ?
C14 C13 C17 127.3(8) . . ?
C12 C13 C17 115.7(8) . . ?
C13 C14 C15 119.1(8) . . ?
C13 C14 C16 124.1(8) . . ?
C15 C14 C16 116.2(8) . . ?
C10 C15 C14 122.6(8) . . ?
C10 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
O7 C16 O8 127.2(8) . . ?
O7 C16 C14 116.8(8) . . ?
O8 C16 C14 115.9(8) . . ?
C23 C17 C18 119.1(8) . . ?
C23 C17 C13 124.1(9) . . ?
C18 C17 C13 116.5(8) . . ?
C17 C18 C19 119.7(9) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C21 C19 C18 119.6(11) . . ?
C21 C19 C20 123.1(11) . . ?
C18 C19 C20 116.8(10) . . ?
O9 C20 O10A 120.3(15) . . ?
O9 C20 O10B 117(2) . . ?
O9 C20 C19 119.2(12) . . ?
O10A C20 C19 114.7(14) . . ?
O10B C20 C19 116.3(14) . . ?
C19 C21 C22 120.0(10) . . ?
C19 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.7(9) . . ?
C23 C22 C24 121.4(9) . . ?
C21 C22 C24 117.2(9) . . ?
C22 C23 C17 120.8(9) . . ?
C22 C23 H23 119.6 . . ?
C17 C23 H23 119.6 . . ?
O11 C24 O12 127.6(9) . . ?
O11 C24 C22 118.2(9) . . ?
O12 C24 C22 114.0(8) . . ?

_refine_diff_density_max         2.481
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.220




