# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_T
_database_code_depnum_ccdc_archive 'CCDC 2206848'
loop_
_audit_author_name
_audit_author_address
'Lei-Lei Liu'
;Yantai University
China
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2023-09-19 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         'C72 H70 Cu3 O30, 2(H2 O)'
_chemical_formula_sum            'C72 H74 Cu3 O32'
_chemical_formula_weight         1641.93

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'
O O 0.0106 0.0060 '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'

_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                   38.299(8)
_cell_length_b                   11.554(2)
_cell_length_c                   16.669(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.55(3)
_cell_angle_gamma                90
_cell_volume                     6993(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      28.02

_exptl_crystal_description       flake
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             3396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.998
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35929
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             6145
_reflns_number_gt                5239
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0578P)²+23.6023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6145
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.98240(2) 0.58105(3) 0.52776(2) 0.01277(11) Uani 1 1 d . . . . .
Cu2 Cu 1.000000 1.000000 0.500000 0.02132(14) Uani 1 2 d S . P . .
C1 C 0.83461(9) 0.3182(3) 0.2345(2) 0.0276(7) Uani 1 1 d . . . . .
H1 H 0.821652 0.248677 0.236281 0.033 Uiso 1 1 calc R U . . .
C2 C 0.84879(9) 0.3378(3) 0.16859(19) 0.0234(7) Uani 1 1 d . . . . .
H2 H 0.844101 0.283461 0.123604 0.028 Uiso 1 1 calc R U . . .
C3 C 0.86972(8) 0.4356(2) 0.16764(18) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.87765(8) 0.5104(2) 0.23720(17) 0.0142(6) Uani 1 1 d . . . . .
C5 C 0.86046(8) 0.4986(2) 0.29889(17) 0.0171(6) Uani 1 1 d . . . . .
C6 C 0.83939(9) 0.4000(3) 0.2974(2) 0.0239(7) Uani 1 1 d . . . . .
H6 H 0.828189 0.388926 0.340138 0.029 Uiso 1 1 calc R U . . .
C7 C 0.93879(8) 0.5676(3) 0.25659(18) 0.0182(6) Uani 1 1 d . . . . .
H7A H 0.951452 0.627855 0.233840 0.022 Uiso 1 1 calc R U . . .
H7B H 0.938546 0.495719 0.224107 0.022 Uiso 1 1 calc R U . . .
C8 C 0.96109(8) 0.5458(2) 0.34888(18) 0.0161(6) Uani 1 1 d . . . . .
C9 C 0.86138(8) 0.5963(2) 0.36009(17) 0.0176(6) Uani 1 1 d . . . . .
H9A H 0.885673 0.635070 0.375890 0.021 Uiso 1 1 calc R U . . .
H9B H 0.857916 0.564587 0.412224 0.021 Uiso 1 1 calc R U . . .
C10 C 0.76637(9) 0.7272(3) 0.2546(2) 0.0271(7) Uani 1 1 d . . . . .
H10 H 0.741396 0.702855 0.238330 0.033 Uiso 1 1 calc R U . . .
C11 C 0.77481(8) 0.8389(3) 0.23784(19) 0.0224(7) Uani 1 1 d . . . . .
H11 H 0.755546 0.890501 0.209318 0.027 Uiso 1 1 calc R U . . .
C12 C 0.81127(8) 0.8770(2) 0.26228(17) 0.0162(6) Uani 1 1 d . . . . .
C13 C 0.83870(7) 0.7983(2) 0.30428(16) 0.0147(6) Uani 1 1 d . . . . .
C14 C 0.83111(8) 0.6839(2) 0.31998(17) 0.0160(6) Uani 1 1 d . . . . .
C15 C 0.79417(8) 0.6505(3) 0.29493(19) 0.0244(7) Uani 1 1 d . . . . .
H15 H 0.788007 0.573698 0.305775 0.029 Uiso 1 1 calc R U . . .
C16 C 0.89162(8) 0.8554(3) 0.41630(18) 0.0223(7) Uani 1 1 d . . . . .
H16A H 0.902333 0.782643 0.445071 0.027 Uiso 1 1 calc R U . . .
H16B H 0.873126 0.883932 0.441701 0.027 Uiso 1 1 calc R U . . .
C17 C 0.92161(8) 0.9454(3) 0.42588(18) 0.0186(6) Uani 1 1 d . . . . .
C18 C 0.81998(8) 1.0000(2) 0.24193(17) 0.0175(6) Uani 1 1 d . . . . .
H18A H 0.804741 1.054864 0.262068 0.021 Uiso 1 1 calc R U . . .
H18B H 0.846165 1.016984 0.272647 0.021 Uiso 1 1 calc R U . . .
C19 C 0.77646(8) 1.0919(3) 0.01096(19) 0.0204(6) Uani 1 1 d . . . . .
H19 H 0.757052 1.140058 -0.021919 0.024 Uiso 1 1 calc R U . . .
C20 C 0.79804(8) 1.0317(3) -0.02773(18) 0.0198(6) Uani 1 1 d . . . . .
H20 H 0.792440 1.035157 -0.087446 0.024 Uiso 1 1 calc R U . . .
C21 C 0.82792(8) 0.9661(2) 0.02051(18) 0.0169(6) Uani 1 1 d . . . . .
C22 C 0.83549(8) 0.9660(2) 0.10798(17) 0.0151(6) Uani 1 1 d . . . . .
C23 C 0.81277(8) 1.0183(2) 0.14787(17) 0.0154(6) Uani 1 1 d . . . . .
C24 C 0.78307(8) 1.0822(2) 0.09729(19) 0.0185(6) Uani 1 1 d . . . . .
H24 H 0.767094 1.119818 0.122472 0.022 Uiso 1 1 calc R U . . .
C25 C 0.89720(8) 0.9934(3) 0.17611(19) 0.0231(7) Uani 1 1 d . . . . .
H25A H 0.891764 1.058674 0.208737 0.028 Uiso 1 1 calc R U . . .
H25B H 0.899520 1.024675 0.122743 0.028 Uiso 1 1 calc R U . . .
C26 C 0.93261(8) 0.9378(3) 0.22611(19) 0.0233(7) Uani 1 1 d . . . . .
C27 C 0.84976(8) 0.8866(3) -0.01774(17) 0.0170(6) Uani 1 1 d . . . . .
H27A H 0.876432 0.896697 0.011893 0.020 Uiso 1 1 calc R U . . .
H27B H 0.844838 0.906035 -0.078179 0.020 Uiso 1 1 calc R U . . .
C28 C 0.78941(8) 0.6237(3) -0.02710(19) 0.0230(7) Uani 1 1 d . . . . .
H28 H 0.763864 0.606045 -0.047076 0.028 Uiso 1 1 calc R U . . .
C29 C 0.81472(8) 0.5395(3) 0.01288(18) 0.0201(6) Uani 1 1 d . . . . .
H29 H 0.806276 0.464327 0.020711 0.024 Uiso 1 1 calc R U . . .
C30 C 0.85229(8) 0.5630(2) 0.04173(16) 0.0153(6) Uani 1 1 d . . . . .
C31 C 0.86390(7) 0.6748(2) 0.02920(16) 0.0146(6) Uani 1 1 d . . . . .
C32 C 0.83871(8) 0.7613(2) -0.00948(16) 0.0159(6) Uani 1 1 d . . . . .
C33 C 0.80146(8) 0.7332(3) -0.03771(18) 0.0203(6) Uani 1 1 d . . . . .
H33 H 0.783976 0.790721 -0.064880 0.024 Uiso 1 1 calc R U . . .
C34 C 0.92019(8) 0.7266(3) 0.00349(18) 0.0175(6) Uani 1 1 d . . . . .
H34A H 0.931345 0.804511 0.016184 0.021 Uiso 1 1 calc R U . . .
H34B H 0.902272 0.728378 -0.054367 0.021 Uiso 1 1 calc R U . . .
C35 C 0.95002(7) 0.6392(2) 0.00666(16) 0.0145(6) Uani 1 1 d . . . . .
C36 C 0.87892(8) 0.4691(2) 0.08899(17) 0.0178(6) Uani 1 1 d . . . . .
H36A H 0.876863 0.400642 0.052080 0.021 Uiso 1 1 calc R U . . .
H36B H 0.904533 0.498216 0.104871 0.021 Uiso 1 1 calc R U . . .
O1 O 0.90148(5) 0.60355(16) 0.24249(12) 0.0155(4) Uani 1 1 d . . . . .
O2 O 0.95539(6) 0.60650(19) 0.40628(13) 0.0231(5) Uani 1 1 d . . . . .
O3 O 0.98511(6) 0.4684(2) 0.36017(13) 0.0273(5) Uani 1 1 d . . . . .
O4 O 0.87487(5) 0.83587(17) 0.32790(12) 0.0168(4) Uani 1 1 d . . . . .
O5 O 0.95100(6) 0.92779(18) 0.48637(14) 0.0264(5) Uani 1 1 d . . . . .
O6 O 0.91559(6) 1.02643(19) 0.37557(14) 0.0261(5) Uani 1 1 d . . . . .
O7 O 0.86759(5) 0.91160(16) 0.15716(12) 0.0171(4) Uani 1 1 d . . . . .
O8 O 0.96122(6) 0.9898(2) 0.24055(16) 0.0333(6) Uani 1 1 d . . . . .
O9 O 0.93204(6) 0.83162(19) 0.25507(14) 0.0279(5) Uani 1 1 d . . . . .
H9 H 0.910218 0.807686 0.247175 0.033 Uiso 1 1 d R U . . .
O10 O 0.90137(5) 0.69979(17) 0.06227(12) 0.0159(4) Uani 1 1 d . . . . .
O11 O 0.94720(6) 0.53939(18) 0.03092(16) 0.0296(5) Uani 1 1 d . . . . .
O12 O 0.97603(5) 0.67544(17) -0.01867(13) 0.0198(4) Uani 1 1 d . . . . .
O1W O 0.95685(6) 0.71648(17) 0.57439(13) 0.0209(4) Uani 1 1 d . . . . .
H1WA H 0.950529 0.720875 0.618759 0.025 Uiso 1 1 d R U . . .
H1WB H 0.948649 0.778655 0.547789 0.025 Uiso 1 1 d R U . . .
O2W O 0.97940(6) 1.11711(18) 0.41274(13) 0.0242(5) Uani 1 1 d . . . . .
H2WA H 0.956764 1.101798 0.388714 0.029 Uiso 1 1 d R U . . .
H2WB H 0.979154 1.183178 0.434984 0.029 Uiso 1 1 d R U . . .
O3W O 1.00605(7) 0.8743(2) 0.39098(15) 0.0337(6) Uani 1 1 d . . . . .
H3WA H 1.003916 0.909555 0.433943 0.040 Uiso 1 1 d R U . . .
H3WB H 0.999346 0.908355 0.343303 0.040 Uiso 1 1 d R U . . .
O4W O 0.95635(9) 0.7460(3) 0.73619(18) 0.0566(8) Uani 1 1 d . . . . .
H4WA H 0.966579 0.806883 0.761580 0.068 Uiso 1 1 d R U . . .
H4WB H 0.967629 0.695543 0.772280 0.068 Uiso 1 1 d R 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 O11 1.950(2) 6_566 ?
Cu1 O3 1.971(2) 5_766 ?
Cu1 O12 1.975(2) 2_755 ?
Cu1 O2 1.981(2) . ?
Cu1 O1W 2.120(2) . ?
Cu1 Cu1 2.6409(8) 5_766 ?
Cu2 O2W 1.959(2) . ?
Cu2 O2W 1.959(2) 5_776 ?
Cu2 O5 2.000(2) . ?
Cu2 O5 2.000(2) 5_776 ?
Cu2 O3W 2.394(2) 5_776 ?
Cu2 O3W 2.394(2) . ?
Cu2 H3WA 1.5595 . ?
C1 C6 1.379(4) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(4) . ?
C3 C36 1.512(4) . ?
C4 C5 1.393(4) . ?
C4 O1 1.396(3) . ?
C5 C6 1.392(4) . ?
C5 C9 1.514(4) . ?
C6 H6 0.9500 . ?
C7 O1 1.434(3) . ?
C7 C8 1.524(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.253(4) . ?
C8 O2 1.260(4) . ?
C9 C14 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.380(5) . ?
C10 C15 1.384(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(4) . ?
C12 C18 1.522(4) . ?
C13 O4 1.384(3) . ?
C13 C14 1.396(4) . ?
C14 C15 1.396(4) . ?
C15 H15 0.9500 . ?
C16 O4 1.426(3) . ?
C16 C17 1.520(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O6 1.229(4) . ?
C17 O5 1.266(4) . ?
C18 C23 1.518(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.384(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C27 1.514(4) . ?
C22 C23 1.390(4) . ?
C22 O7 1.392(3) . ?
C23 C24 1.393(4) . ?
C24 H24 0.9500 . ?
C25 O7 1.432(4) . ?
C25 C26 1.492(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O8 1.205(4) . ?
C26 O9 1.321(4) . ?
C27 C32 1.527(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.377(4) . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.403(4) . ?
C30 C36 1.525(4) . ?
C31 O10 1.394(3) . ?
C31 C32 1.396(4) . ?
C32 C33 1.391(4) . ?
C33 H33 0.9500 . ?
C34 O10 1.423(3) . ?
C34 C35 1.513(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O11 1.238(3) . ?
C35 O12 1.270(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O9 H9 0.8498 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?

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
O11 Cu1 O3 90.07(11) 6_566 5_766 ?
O11 Cu1 O12 167.78(8) 6_566 2_755 ?
O3 Cu1 O12 87.22(10) 5_766 2_755 ?
O11 Cu1 O2 89.59(10) 6_566 . ?
O3 Cu1 O2 168.16(9) 5_766 . ?
O12 Cu1 O2 90.64(9) 2_755 . ?
O11 Cu1 O1W 96.49(8) 6_566 . ?
O3 Cu1 O1W 95.29(8) 5_766 . ?
O12 Cu1 O1W 95.63(8) 2_755 . ?
O2 Cu1 O1W 96.51(8) . . ?
O11 Cu1 Cu1 86.42(7) 6_566 5_766 ?
O3 Cu1 Cu1 83.57(6) 5_766 5_766 ?
O12 Cu1 Cu1 81.43(6) 2_755 5_766 ?
O2 Cu1 Cu1 84.60(6) . 5_766 ?
O1W Cu1 Cu1 176.88(6) . 5_766 ?
O2W Cu2 O2W 180.0 . 5_776 ?
O2W Cu2 O5 93.56(9) . . ?
O2W Cu2 O5 86.44(9) 5_776 . ?
O2W Cu2 O5 86.44(9) . 5_776 ?
O2W Cu2 O5 93.56(9) 5_776 5_776 ?
O5 Cu2 O5 180.0 . 5_776 ?
O2W Cu2 O3W 91.79(9) . 5_776 ?
O2W Cu2 O3W 88.21(9) 5_776 5_776 ?
O5 Cu2 O3W 91.46(9) . 5_776 ?
O5 Cu2 O3W 88.54(9) 5_776 5_776 ?
O2W Cu2 O3W 88.21(9) . . ?
O2W Cu2 O3W 91.79(9) 5_776 . ?
O5 Cu2 O3W 88.54(9) . . ?
O5 Cu2 O3W 91.45(9) 5_776 . ?
O3W Cu2 O3W 180.0 5_776 . ?
O2W Cu2 H3WA 92.6 . . ?
O2W Cu2 H3WA 87.4 5_776 . ?
O5 Cu2 H3WA 86.4 . . ?
O5 Cu2 H3WA 93.6 5_776 . ?
O3W Cu2 H3WA 175.3 5_776 . ?
O3W Cu2 H3WA 4.7 . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 117.8(3) . . ?
C2 C3 C36 120.9(3) . . ?
C4 C3 C36 120.7(3) . . ?
C5 C4 O1 118.8(2) . . ?
C5 C4 C3 121.5(3) . . ?
O1 C4 C3 119.6(2) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 C9 120.7(3) . . ?
C4 C5 C9 120.6(3) . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O1 C7 C8 115.0(2) . . ?
O1 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
O1 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O3 C8 O2 125.4(3) . . ?
O3 C8 C7 114.7(2) . . ?
O2 C8 C7 119.8(3) . . ?
C5 C9 C14 110.4(2) . . ?
C5 C9 H9A 109.6 . . ?
C14 C9 H9A 109.6 . . ?
C5 C9 H9B 109.6 . . ?
C14 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C15 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C15 C10 H10 119.9 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 C18 119.9(3) . . ?
C13 C12 C18 122.4(3) . . ?
O4 C13 C14 119.5(2) . . ?
O4 C13 C12 117.6(2) . . ?
C14 C13 C12 122.8(3) . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 C9 122.5(3) . . ?
C15 C14 C9 120.3(3) . . ?
C10 C15 C14 121.2(3) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O4 C16 C17 107.1(2) . . ?
O4 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
O4 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
O6 C17 O5 126.3(3) . . ?
O6 C17 C16 118.6(3) . . ?
O5 C17 C16 115.1(3) . . ?
C23 C18 C12 112.3(2) . . ?
C23 C18 H18A 109.1 . . ?
C12 C18 H18A 109.1 . . ?
C23 C18 H18B 109.1 . . ?
C12 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C24 C19 C20 120.3(3) . . ?
C24 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 117.6(3) . . ?
C22 C21 C27 118.8(2) . . ?
C20 C21 C27 123.3(3) . . ?
C23 C22 O7 119.0(2) . . ?
C23 C22 C21 123.1(3) . . ?
O7 C22 C21 117.9(2) . . ?
C22 C23 C24 117.1(3) . . ?
C22 C23 C18 119.9(2) . . ?
C24 C23 C18 123.0(3) . . ?
C19 C24 C23 121.1(3) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O7 C25 C26 110.8(2) . . ?
O7 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
O8 C26 O9 120.7(3) . . ?
O8 C26 C25 120.3(3) . . ?
O9 C26 C25 119.1(3) . . ?
C21 C27 C32 109.4(2) . . ?
C21 C27 H27A 109.8 . . ?
C32 C27 H27A 109.8 . . ?
C21 C27 H27B 109.8 . . ?
C32 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C33 C28 C29 119.7(3) . . ?
C33 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 118.1(3) . . ?
C29 C30 C36 119.2(3) . . ?
C31 C30 C36 122.7(3) . . ?
O10 C31 C32 120.5(2) . . ?
O10 C31 C30 117.8(2) . . ?
C32 C31 C30 121.5(3) . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 C27 118.3(3) . . ?
C31 C32 C27 123.3(3) . . ?
C28 C33 C32 121.4(3) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
O10 C34 C35 111.9(2) . . ?
O10 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
O10 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
O11 C35 O12 125.1(3) . . ?
O11 C35 C34 119.3(2) . . ?
O12 C35 C34 115.6(2) . . ?
C3 C36 C30 109.2(2) . . ?
C3 C36 H36A 109.8 . . ?
C30 C36 H36A 109.8 . . ?
C3 C36 H36B 109.8 . . ?
C30 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C4 O1 C7 112.6(2) . . ?
C8 O2 Cu1 122.22(19) . . ?
C8 O3 Cu1 124.11(19) . 5_766 ?
C13 O4 C16 115.1(2) . . ?
C17 O5 Cu2 126.0(2) . . ?
C22 O7 C25 108.7(2) . . ?
C26 O9 H9 112.0 . . ?
C31 O10 C34 117.1(2) . . ?
C35 O11 Cu1 121.54(18) . 6_565 ?
C35 O12 Cu1 125.46(18) . 2_755 ?
Cu1 O1W H1WA 131.0 . . ?
Cu1 O1W H1WB 124.7 . . ?
H1WA O1W H1WB 104.1 . . ?
Cu2 O2W H2WA 108.4 . . ?
Cu2 O2W H2WB 110.7 . . ?
H2WA O2W H2WB 103.9 . . ?
Cu2 O3W H3WA 8.7 . . ?
Cu2 O3W H3WB 110.8 . . ?
H3WA O3W H3WB 119.0 . . ?
H4WA O4W H4WB 99.5 . . ?

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
C6 C1 C2 C3 3.9(5) . . . . ?
C1 C2 C3 C4 3.3(5) . . . . ?
C1 C2 C3 C36 -168.1(3) . . . . ?
C2 C3 C4 C5 -10.3(4) . . . . ?
C36 C3 C4 C5 161.1(3) . . . . ?
C2 C3 C4 O1 173.9(3) . . . . ?
C36 C3 C4 O1 -14.8(4) . . . . ?
O1 C4 C5 C6 -174.3(2) . . . . ?
C3 C4 C5 C6 9.9(4) . . . . ?
O1 C4 C5 C9 12.1(4) . . . . ?
C3 C4 C5 C9 -163.8(3) . . . . ?
C2 C1 C6 C5 -4.4(5) . . . . ?
C4 C5 C6 C1 -2.3(5) . . . . ?
C9 C5 C6 C1 171.3(3) . . . . ?
O1 C7 C8 O3 148.2(3) . . . . ?
O1 C7 C8 O2 -34.1(4) . . . . ?
C6 C5 C9 C14 -90.2(3) . . . . ?
C4 C5 C9 C14 83.3(3) . . . . ?
C15 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C10 C11 C12 C18 179.0(3) . . . . ?
C11 C12 C13 O4 179.5(2) . . . . ?
C18 C12 C13 O4 0.3(4) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C18 C12 C13 C14 -177.2(2) . . . . ?
O4 C13 C14 C15 180.0(2) . . . . ?
C12 C13 C14 C15 -2.6(4) . . . . ?
O4 C13 C14 C9 -2.0(4) . . . . ?
C12 C13 C14 C9 175.5(2) . . . . ?
C5 C9 C14 C13 -116.6(3) . . . . ?
C5 C9 C14 C15 61.4(3) . . . . ?
C11 C10 C15 C14 0.4(5) . . . . ?
C13 C14 C15 C10 1.4(4) . . . . ?
C9 C14 C15 C10 -176.7(3) . . . . ?
O4 C16 C17 O6 39.3(4) . . . . ?
O4 C16 C17 O5 -140.4(3) . . . . ?
C11 C12 C18 C23 -69.3(3) . . . . ?
C13 C12 C18 C23 109.9(3) . . . . ?
C24 C19 C20 C21 -3.7(5) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C19 C20 C21 C27 172.1(3) . . . . ?
C20 C21 C22 C23 6.4(4) . . . . ?
C27 C21 C22 C23 -167.4(3) . . . . ?
C20 C21 C22 O7 -172.9(2) . . . . ?
C27 C21 C22 O7 13.3(4) . . . . ?
O7 C22 C23 C24 173.3(2) . . . . ?
C21 C22 C23 C24 -6.0(4) . . . . ?
O7 C22 C23 C18 -9.3(4) . . . . ?
C21 C22 C23 C18 171.4(3) . . . . ?
C12 C18 C23 C22 -70.1(3) . . . . ?
C12 C18 C23 C24 107.2(3) . . . . ?
C20 C19 C24 C23 4.1(4) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C18 C23 C24 C19 -176.7(3) . . . . ?
O7 C25 C26 O8 172.4(3) . . . . ?
O7 C25 C26 O9 -8.4(4) . . . . ?
C22 C21 C27 C32 69.9(3) . . . . ?
C20 C21 C27 C32 -103.6(3) . . . . ?
C33 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C28 C29 C30 C36 177.2(3) . . . . ?
C29 C30 C31 O10 176.6(2) . . . . ?
C36 C30 C31 O10 -0.5(4) . . . . ?
C29 C30 C31 C32 1.3(4) . . . . ?
C36 C30 C31 C32 -175.8(2) . . . . ?
O10 C31 C32 C33 -176.9(2) . . . . ?
C30 C31 C32 C33 -1.7(4) . . . . ?
O10 C31 C32 C27 -0.6(4) . . . . ?
C30 C31 C32 C27 174.6(2) . . . . ?
C21 C27 C32 C33 51.4(3) . . . . ?
C21 C27 C32 C31 -124.9(3) . . . . ?
C29 C28 C33 C32 0.3(4) . . . . ?
C31 C32 C33 C28 0.9(4) . . . . ?
C27 C32 C33 C28 -175.6(3) . . . . ?
O10 C34 C35 O11 26.2(4) . . . . ?
O10 C34 C35 O12 -155.6(2) . . . . ?
C2 C3 C36 C30 98.7(3) . . . . ?
C4 C3 C36 C30 -72.4(3) . . . . ?
C29 C30 C36 C3 -60.1(3) . . . . ?
C31 C30 C36 C3 116.9(3) . . . . ?
C5 C4 O1 C7 115.3(3) . . . . ?
C3 C4 O1 C7 -68.8(3) . . . . ?
C8 C7 O1 C4 -84.4(3) . . . . ?
O3 C8 O2 Cu1 -4.0(4) . . . . ?
C7 C8 O2 Cu1 178.56(19) . . . . ?
O2 C8 O3 Cu1 3.6(4) . . . 5_766 ?
C7 C8 O3 Cu1 -178.92(19) . . . 5_766 ?
C14 C13 O4 C16 -75.2(3) . . . . ?
C12 C13 O4 C16 107.2(3) . . . . ?
C17 C16 O4 C13 -153.5(2) . . . . ?
O6 C17 O5 Cu2 -17.1(4) . . . . ?
C16 C17 O5 Cu2 162.5(2) . . . . ?
C23 C22 O7 C25 -91.7(3) . . . . ?
C21 C22 O7 C25 87.7(3) . . . . ?
C26 C25 O7 C22 -177.8(2) . . . . ?
C32 C31 O10 C34 -68.7(3) . . . . ?
C30 C31 O10 C34 115.9(3) . . . . ?
C35 C34 O10 C31 -117.1(3) . . . . ?
O12 C35 O11 Cu1 -3.2(4) . . . 6_565 ?
C34 C35 O11 Cu1 174.83(19) . . . 6_565 ?
O11 C35 O12 Cu1 1.3(4) . . . 2_755 ?
C34 C35 O12 Cu1 -176.78(18) . . . 2_755 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O4W 0.85 1.92 2.725(3) 157.4 . yes
O1W H1WB O5 0.85 2.02 2.820(3) 156.4 . yes
O2W H2WA O6 0.85 1.75 2.548(3) 154.7 . yes
O3W H3WB O8 0.85 2.09 2.877(3) 154.1 . yes
O9 H9 O1 0.85 2.38 2.864(3) 116.7 . yes
O9 H9 O4 0.85 2.22 2.822(3) 128.2 . yes
O9 H9 O7 0.85 2.19 2.654(3) 114.2 . yes
O2W H2WB O12 0.85 1.83 2.676(3) 177.0 6_576 yes
O4W H4WA O2W 0.85 2.56 3.208(3) 133.4 6_576 yes
O4W H4WA O8 0.85 2.37 3.058(4) 137.8 6_576 yes
O3W H3WB O8 0.85 2.54 3.148(4) 129.0 2_755 yes
O4W H4WB O3 0.85 2.36 3.189(4) 166.0 6_566 yes

_refine_diff_density_max         1.327
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.082

