# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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-oba
_database_code_depnum_ccdc_archive 'CCDC 2096489'
_audit_update_record             
;
2021-11-13 deposited with the CCDC.	2021-11-18 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            'C28 H22 Cu3 O14'
_chemical_formula_weight         773.07


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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   5.9687(4)
_cell_length_b                   29.7669(18)
_cell_length_c                   9.4108(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.569(3)
_cell_angle_gamma                90
_cell_volume                     1360.04(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1784
_cell_measurement_theta_min      2.737
_cell_measurement_theta_max      26.513

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             778
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.402
_shelx_estimated_absorpt_T_min   0.596
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8763
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         26.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2831
_reflns_number_gt                2065
_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 Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND, Vers. 3.2h (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0522P)²+1.5639P] 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         2831
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_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 0.0000 0.0000 0.0000 0.0383(2) Uani 1 2 d S . P A .
Cu2 Cu -0.3301(8) 0.01898(7) 0.1820(3) 0.0327(5) Uani 0.690(9) 1 d . . P A 1
Cu2' Cu -0.2489(11) 0.01516(17) 0.2036(7) 0.0327(5) Uani 0.310(9) 1 d . . P A 2
O1 O -0.1000(7) -0.04467(10) 0.2625(4) 0.0513(9) Uani 1 1 d . . . . .
O1W O -0.3381(7) 0.01497(10) 0.3829(4) 0.0543(9) Uani 1 1 d . . . . .
H1 H -0.2286 0.0239 0.4880 0.081 Uiso 1 1 d R U . A .
H2 H -0.4118 -0.0093 0.3841 0.081 Uiso 1 1 d R U . . .
O2 O -0.0455(7) -0.06109(11) 0.0561(5) 0.0558(9) Uani 1 1 d . . . . .
O3 O 0.1682(7) -0.42227(10) 0.2562(5) 0.0504(8) Uani 1 1 d . . . . .
O4 O -0.2356(15) -0.4483(2) 0.1128(11) 0.0457(13) Uani 0.503(6) 1 d . . P B 1
O4' O -0.2172(15) -0.4539(2) 0.2077(11) 0.0457(13) Uani 0.497(6) 1 d . . P B 2
O5 O -0.5125(6) -0.24508(10) 0.1250(4) 0.0452(8) Uani 1 1 d . . . . .
O6 O -0.3303(6) 0.01944(10) -0.0291(4) 0.0453(8) Uani 1 1 d . . . . .
H6B H -0.4817 0.0283 -0.1325 0.068 Uiso 1 1 d R U . A .
C1 C -0.1012(7) -0.07177(13) 0.1618(5) 0.0293(8) Uani 1 1 d . . . . .
C2 C -0.1859(7) -0.11925(13) 0.1599(5) 0.0276(8) Uani 1 1 d . . . . .
C3 C -0.3009(8) -0.12956(14) 0.2484(5) 0.0371(9) Uani 1 1 d . . . . .
H3A H -0.3120 -0.1075 0.3141 0.045 Uiso 1 1 calc R U . . .
C4 C -0.3985(9) -0.17205(14) 0.2397(6) 0.0398(10) Uani 1 1 d . . . . .
H4A H -0.4747 -0.1787 0.2998 0.048 Uiso 1 1 calc R U . . .
C5 C -0.3835(8) -0.20453(14) 0.1426(5) 0.0341(9) Uani 1 1 d . . . . .
C6 C -0.2638(9) -0.19521(14) 0.0557(5) 0.0376(9) Uani 1 1 d . . . . .
H6A H -0.2496 -0.2175 -0.0078 0.045 Uiso 1 1 calc R U . . .
C7 C -0.1673(8) -0.15292(14) 0.0647(5) 0.0353(9) Uani 1 1 d . . . . .
H7A H -0.0880 -0.1465 0.0063 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0799(9) -0.41824(15) 0.1945(6) 0.0445(11) Uani 1 1 d . . . . .
C9 C -0.1941(8) -0.37196(13) 0.1685(5) 0.0328(9) Uani 1 1 d . . . . .
C10 C -0.4741(8) -0.36465(15) 0.0870(6) 0.0416(10) Uani 1 1 d . . . . .
H10A H -0.5949 -0.3889 0.0434 0.050 Uiso 1 1 calc R U . . .
C11 C -0.5729(8) -0.32212(14) 0.0704(5) 0.0376(9) Uani 1 1 d . . . . .
H11A H -0.7606 -0.3175 0.0146 0.045 Uiso 1 1 calc R U . . .
C12 C -0.3941(8) -0.28584(13) 0.1366(5) 0.0311(8) Uani 1 1 d . . . . .
C13 C -0.1142(8) -0.29208(13) 0.2187(5) 0.0350(9) Uani 1 1 d . . . . .
H13A H 0.0063 -0.2678 0.2635 0.042 Uiso 1 1 calc R U . . .
C14 C -0.0184(8) -0.33520(13) 0.2324(5) 0.0334(9) Uani 1 1 d . . . . .
H14A H 0.1687 -0.3397 0.2857 0.040 Uiso 1 1 calc 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 O6 1.915(3) . ?
Cu1 O6 1.915(3) 3 ?
Cu1 O2 1.956(3) . ?
Cu1 O2 1.956(3) 3 ?
Cu2 O3 1.917(4) 2 ?
Cu2 O1W 1.923(4) . ?
Cu2 O6 1.986(4) . ?
Cu2 O6 2.023(4) 3_455 ?
Cu2 O1 2.200(4) . ?
Cu2 Cu2 3.007(5) 3_455 ?
Cu2' O3 1.906(6) 2 ?
Cu2' O1 1.922(6) . ?
Cu2' O6 1.953(6) . ?
Cu2' O1W 2.044(6) . ?
Cu2' O6 2.295(6) 3_455 ?
O1 C1 1.242(5) . ?
O1W H1 0.8500 . ?
O1W H2 0.8500 . ?
O2 C1 1.259(5) . ?
O3 C8 1.243(5) . ?
O3 Cu2' 1.906(6) 2_545 ?
O3 Cu2 1.917(4) 2_545 ?
O4 C8 1.194(8) . ?
O4' C8 1.391(8) . ?
O5 C12 1.376(5) . ?
O5 C5 1.389(5) . ?
O6 Cu2 2.023(4) 3_455 ?
O6 Cu2' 2.295(6) 3_455 ?
O6 H6B 0.9000 . ?
C1 C2 1.498(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.391(5) . ?
C3 C4 1.375(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(5) . ?
C6 C7 1.366(6) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.493(6) . ?
C9 C14 1.388(5) . ?
C9 C10 1.391(6) . ?
C10 C11 1.367(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(5) . ?
C13 C14 1.380(6) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?

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
O6 Cu1 O6 180.0 . 3 ?
O6 Cu1 O2 91.53(13) . . ?
O6 Cu1 O2 88.47(13) 3 . ?
O6 Cu1 O2 88.47(13) . 3 ?
O6 Cu1 O2 91.53(13) 3 3 ?
O2 Cu1 O2 180.0 . 3 ?
O3 Cu2 O1W 93.15(17) 2 . ?
O3 Cu2 O6 90.21(15) 2 . ?
O1W Cu2 O6 176.63(17) . . ?
O3 Cu2 O6 148.3(2) 2 3_455 ?
O1W Cu2 O6 94.39(18) . 3_455 ?
O6 Cu2 O6 82.85(14) . 3_455 ?
O3 Cu2 O1 125.3(2) 2 . ?
O1W Cu2 O1 88.59(15) . . ?
O6 Cu2 O1 89.28(17) . . ?
O6 Cu2 O1 85.68(15) 3_455 . ?
O3 Cu2 Cu2 125.11(16) 2 3_455 ?
O1W Cu2 Cu2 135.3(2) . 3_455 ?
O6 Cu2 Cu2 41.89(10) . 3_455 ?
O6 Cu2 Cu2 40.96(11) 3_455 3_455 ?
O1 Cu2 Cu2 86.62(14) . 3_455 ?
O3 Cu2' O1 145.8(3) 2 . ?
O3 Cu2' O6 91.6(2) 2 . ?
O1 Cu2' O6 98.9(3) . . ?
O3 Cu2' O1W 89.8(2) 2 . ?
O1 Cu2' O1W 93.3(2) . . ?
O6 Cu2' O1W 155.8(3) . . ?
O3 Cu2' O6 128.7(3) 2 3_455 ?
O1 Cu2' O6 85.4(2) . 3_455 ?
O6 Cu2' O6 76.8(2) . 3_455 ?
O1W Cu2' O6 83.5(2) . 3_455 ?
C1 O1 Cu2' 125.8(3) . . ?
C1 O1 Cu2 124.8(3) . . ?
Cu2 O1W H1 133.0 . . ?
Cu2' O1W H1 124.4 . . ?
Cu2 O1W H2 112.0 . . ?
Cu2' O1W H2 113.5 . . ?
H1 O1W H2 107.7 . . ?
C1 O2 Cu1 126.1(3) . . ?
C8 O3 Cu2' 106.4(3) . 2_545 ?
C8 O3 Cu2 118.9(3) . 2_545 ?
C12 O5 C5 122.2(3) . . ?
Cu1 O6 Cu2' 104.8(2) . . ?
Cu1 O6 Cu2 116.95(19) . . ?
Cu1 O6 Cu2 116.94(19) . 3_455 ?
Cu2 O6 Cu2 97.15(14) . 3_455 ?
Cu1 O6 Cu2' 125.0(2) . 3_455 ?
Cu2' O6 Cu2' 103.2(2) . 3_455 ?
Cu1 O6 H6B 123.1 . . ?
Cu2' O6 H6B 132.0 . . ?
Cu2 O6 H6B 119.9 . . ?
Cu2 O6 H6B 55.7 3_455 . ?
Cu2' O6 H6B 50.6 3_455 . ?
O1 C1 O2 123.5(4) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 118.1(3) . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 118.9(4) . . ?
C7 C2 C1 122.3(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 O5 116.5(3) . . ?
C4 C5 C6 120.5(4) . . ?
O5 C5 C6 122.8(4) . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7A 119.5 . . ?
C2 C7 H7A 119.5 . . ?
O4 C8 O3 119.9(5) . . ?
O3 C8 O4' 119.2(5) . . ?
O4 C8 C9 118.5(5) . . ?
O3 C8 C9 118.2(4) . . ?
O4' C8 C9 118.9(5) . . ?
C14 C9 C10 118.6(4) . . ?
C14 C9 C8 119.9(4) . . ?
C10 C9 C8 121.5(4) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
O5 C12 C11 115.2(3) . . ?
O5 C12 C13 124.0(3) . . ?
C11 C12 C13 120.6(4) . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13A 120.8 . . ?
C12 C13 H13A 120.8 . . ?
C13 C14 C9 121.7(4) . . ?
C13 C14 H14A 119.2 . . ?
C9 C14 H14A 119.2 . . ?

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
Cu2' O1 C1 O2 42.9(6) . . . . ?
Cu2 O1 C1 O2 53.6(5) . . . . ?
Cu2' O1 C1 C2 -134.1(4) . . . . ?
Cu2 O1 C1 C2 -123.5(3) . . . . ?
Cu1 O2 C1 O1 -9.7(6) . . . . ?
Cu1 O2 C1 C2 167.4(3) . . . . ?
O1 C1 C2 C3 10.2(5) . . . . ?
O2 C1 C2 C3 -167.1(4) . . . . ?
O1 C1 C2 C7 -173.4(4) . . . . ?
O2 C1 C2 C7 9.3(5) . . . . ?
C7 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C4 175.5(4) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 O5 -173.3(4) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C12 O5 C5 C4 -137.9(4) . . . . ?
C12 O5 C5 C6 47.3(6) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
O5 C5 C6 C7 172.9(4) . . . . ?
C5 C6 C7 C2 0.3(6) . . . . ?
C3 C2 C7 C6 1.0(6) . . . . ?
C1 C2 C7 C6 -175.4(4) . . . . ?
Cu2 O3 C8 O4 -29.1(8) 2_545 . . . ?
Cu2' O3 C8 O4' 15.2(6) 2_545 . . . ?
Cu2' O3 C8 C9 173.3(3) 2_545 . . . ?
Cu2 O3 C8 C9 172.3(3) 2_545 . . . ?
O4 C8 C9 C14 -166.8(6) . . . . ?
O3 C8 C9 C14 -7.9(6) . . . . ?
O4' C8 C9 C14 150.3(5) . . . . ?
O4 C8 C9 C10 15.8(8) . . . . ?
O3 C8 C9 C10 174.7(4) . . . . ?
O4' C8 C9 C10 -27.2(7) . . . . ?
C14 C9 C10 C11 0.0(6) . . . . ?
C8 C9 C10 C11 177.5(4) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C5 O5 C12 C11 -163.1(4) . . . . ?
C5 O5 C12 C13 21.3(6) . . . . ?
C10 C11 C12 O5 -175.1(4) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
O5 C12 C13 C14 175.5(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C9 -0.9(6) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
C8 C9 C14 C13 -176.7(4) . . . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.087


