# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_S1
_database_code_depnum_ccdc_archive 'CCDC 1415756'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C60 H24 Cu3 O15'
_chemical_formula_sum            'C60 H24 Cu3 O15'
_chemical_formula_weight         1175.41

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Im-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   34.600(18)
_cell_length_b                   34.600(18)
_cell_length_c                   34.600(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     41424(38)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9607
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      16.10

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4728
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.4132800
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            143569
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         28.64
_reflns_number_total             4941
_reflns_number_gt                4050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1547P)²+6.5304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00025(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4941
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.2134
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.288331(14) 0.5000 0.0000 0.0470(2) Uani 1 4 d S . .
O1 O 0.28272(5) 0.46009(4) -0.03986(4) 0.0679(4) Uani 1 1 d . . .
O2 O 0.34953(15) 0.5000 0.0000 0.1085(14) Uani 1 4 d S . .
C1 C 0.2500 0.44873(5) -0.05127(5) 0.0618(8) Uani 1 2 d S . .
C2 C 0.2500 0.41803(5) -0.08197(5) 0.0753(10) Uani 1 2 d S . .
C8 C 0.2500 0.27867(5) -0.22133(5) 0.1127(19) Uani 1 2 d S . .
C7 C 0.2500 0.30781(6) -0.19219(6) 0.1112(19) Uani 1 2 d S . .
C5 C 0.2500 0.36127(6) -0.13873(6) 0.1002(15) Uani 1 2 d S . .
C3 C 0.28473(9) 0.40247(8) -0.09491(8) 0.1031(12) Uani 1 1 d . . .
H3A H 0.3081 0.4113 -0.0850 0.124 Uiso 1 1 calc R . .
C6 C 0.2500 0.33201(6) -0.16799(6) 0.1117(18) Uani 1 2 d S . .
C4 C 0.28420(9) 0.37371(10) -0.12259(9) 0.1210(15) Uani 1 1 d . . .
H4A H 0.3073 0.3625 -0.1305 0.145 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0966(4) 0.0237(2) 0.0206(2) 0.000 0.000 0.000
O1 0.1045(12) 0.0514(8) 0.0479(8) -0.0265(6) -0.0025(7) 0.0040(7)
O2 0.145(4) 0.091(3) 0.090(3) 0.000 0.000 0.000
C1 0.115(3) 0.0354(8) 0.0354(8) -0.0110(10) -0.0083(10) 0.0083(10)
C2 0.127(3) 0.0495(10) 0.0495(10) -0.0264(13) -0.0212(13) 0.0212(13)
C8 0.112(3) 0.113(2) 0.113(2) -0.093(2) -0.088(2) 0.088(2)
C7 0.118(3) 0.108(2) 0.108(2) -0.084(3) -0.075(2) 0.075(2)
C5 0.130(3) 0.0855(19) 0.0855(19) -0.063(2) -0.0469(19) 0.0469(19)
C3 0.110(2) 0.105(2) 0.095(2) -0.071(2) -0.0307(15) 0.0292(16)
C6 0.128(3) 0.103(2) 0.103(2) -0.078(2) -0.060(2) 0.060(2)
C4 0.126(2) 0.126(3) 0.111(2) -0.091(2) -0.0408(19) 0.051(2)

_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 O1 1.9613(17) 4_565 ?
Cu1 O1 1.9613(17) . ?
Cu1 O1 1.9613(17) 51_565 ?
Cu1 O1 1.9613(17) 50 ?
Cu1 O2 2.117(5) . ?
Cu1 Cu1 2.6525(17) 89_554 ?
O1 C1 1.262(2) . ?
C1 O1 1.262(2) 42_554 ?
C1 C2 1.502(3) . ?
C2 C3 1.391(3) . ?
C2 C3 1.391(3) 42_554 ?
C8 C8 1.403(3) 83_554 ?
C8 C8 1.403(3) 80_554 ?
C8 C7 1.426(4) . ?
C7 C6 1.184(4) . ?
C5 C4 1.377(3) 42_554 ?
C5 C4 1.377(3) . ?
C5 C6 1.432(4) . ?
C3 C4 1.381(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
O1 Cu1 O1 168.63(10) 4_565 . ?
O1 Cu1 O1 89.37(9) 4_565 51_565 ?
O1 Cu1 O1 89.50(8) . 51_565 ?
O1 Cu1 O1 89.51(8) 4_565 50 ?
O1 Cu1 O1 89.37(9) . 50 ?
O1 Cu1 O1 168.63(10) 51_565 50 ?
O1 Cu1 O2 95.68(5) 4_565 . ?
O1 Cu1 O2 95.68(5) . . ?
O1 Cu1 O2 95.68(5) 51_565 . ?
O1 Cu1 O2 95.68(5) 50 . ?
O1 Cu1 Cu1 84.32(5) 4_565 89_554 ?
O1 Cu1 Cu1 84.32(5) . 89_554 ?
O1 Cu1 Cu1 84.32(5) 51_565 89_554 ?
O1 Cu1 Cu1 84.32(5) 50 89_554 ?
O2 Cu1 Cu1 180.0 . 89_554 ?
C1 O1 Cu1 121.88(14) . . ?
O1 C1 O1 127.6(2) 42_554 . ?
O1 C1 C2 116.20(12) 42_554 . ?
O1 C1 C2 116.20(12) . . ?
C3 C2 C3 119.8(3) . 42_554 ?
C3 C2 C1 120.09(14) . . ?
C3 C2 C1 120.09(14) 42_554 . ?
C8 C8 C8 120.000(1) 83_554 80_554 ?
C8 C8 C7 120.000(1) 83_554 . ?
C8 C8 C7 120.000(1) 80_554 . ?
C6 C7 C8 180.0(3) . . ?
C4 C5 C4 119.0(3) 42_554 . ?
C4 C5 C6 120.50(15) 42_554 . ?
C4 C5 C6 120.50(15) . . ?
C4 C3 C2 119.4(3) . . ?
C7 C6 C5 180.0(3) . . ?
C5 C4 C3 121.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.64
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_S2
_database_code_depnum_ccdc_archive 'CCDC 1415757'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C84 H48 Cu3 O15'
_chemical_formula_sum            'C84 H48 Cu3 O15'
_chemical_formula_weight         1487.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Im-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   39.618(3)
_cell_length_b                   39.618(3)
_cell_length_c                   39.618(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     62184(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6072
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.44280
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            266732
_diffrn_reflns_av_R_equivalents  0.1626
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         0.91
_diffrn_reflns_theta_max         16.17
_reflns_number_total             5887
_reflns_number_gt                4766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1953P)²+111.3530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.161(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5887
_refine_ls_number_parameters     85
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.1388
_refine_ls_wR_factor_ref         0.3607
_refine_ls_wR_factor_gt          0.3490
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.141
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21664(3) 0.5000 0.0000 0.0585(6) Uani 1 4 d S . .
O1 O 0.22106(10) 0.46521(7) -0.03478(8) 0.0812(11) Uani 1 1 d . . .
O2 O 0.1618(3) 0.5000 0.0000 0.116(3) Uani 1 4 d S . .
C1 C 0.2500 0.27522(7) -0.22478(7) 0.0634(18) Uani 1 2 d SU . .
C2 C 0.2500 0.30157(7) -0.19843(7) 0.073(2) Uani 1 2 d S . .
C3 C 0.2309(3) 0.29780(19) -0.16941(19) 0.155(4) Uani 1 1 d . . .
H3A H 0.2175 0.2787 -0.1665 0.186 Uiso 1 1 calc R . .
C4 C 0.2316(3) 0.32285(18) -0.14439(18) 0.148(3) Uani 1 1 d . . .
H4A H 0.2192 0.3196 -0.1247 0.177 Uiso 1 1 calc R . .
C5 C 0.2500 0.35195(9) -0.14805(9) 0.089(3) Uani 1 2 d S . .
C6 C 0.2500 0.37805(9) -0.12195(9) 0.095(3) Uani 1 2 d S . .
C7 C 0.21973(19) 0.3896(2) -0.1074(2) 0.159(4) Uani 1 1 d . . .
H7A H 0.1992 0.3812 -0.1151 0.191 Uiso 1 1 calc R . .
C8 C 0.22024(18) 0.41331(17) -0.08188(19) 0.140(4) Uani 1 1 d . . .
H8A H 0.2001 0.4192 -0.0714 0.168 Uiso 1 1 calc R . .
C9 C 0.2500 0.42852(8) -0.07148(8) 0.081(2) Uani 1 2 d S . .
C10 C 0.2500 0.45526(11) -0.04474(11) 0.079(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.1465(12) 0.0133(5) 0.0157(5) 0.000 0.000 0.000
O1 0.139(3) 0.0501(17) 0.0543(18) -0.0296(15) 0.0057(18) -0.0005(17)
O2 0.174(9) 0.084(5) 0.090(5) 0.000 0.000 0.000
C1 0.057(3) 0.067(2) 0.067(2) -0.055(3) -0.049(2) 0.049(2)
C2 0.081(4) 0.069(3) 0.069(3) -0.057(3) -0.054(3) 0.054(3)
C3 0.235(9) 0.111(5) 0.119(6) -0.097(5) 0.036(6) -0.040(6)
C4 0.239(9) 0.100(5) 0.104(5) -0.085(4) 0.033(5) -0.029(5)
C5 0.109(5) 0.079(3) 0.079(3) -0.068(4) -0.035(3) 0.035(3)
C6 0.125(6) 0.080(4) 0.080(4) -0.071(4) -0.017(4) 0.017(4)
C7 0.140(6) 0.160(7) 0.177(8) -0.154(7) -0.015(5) 0.012(5)
C8 0.131(5) 0.133(6) 0.156(7) -0.128(6) 0.008(4) 0.009(4)
C9 0.156(7) 0.044(2) 0.044(2) -0.030(2) -0.007(3) 0.007(3)
C10 0.161(8) 0.0376(18) 0.0376(18) -0.004(2) -0.002(3) 0.002(3)

_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 O1 1.957(3) . ?
Cu1 O1 1.957(3) 50 ?
Cu1 O1 1.957(3) 51_565 ?
Cu1 O1 1.957(3) 4_565 ?
Cu1 O2 2.171(11) . ?
Cu1 Cu1 2.643(2) 89_554 ?
O1 C10 1.275(4) . ?
C1 C1 1.413(4) 83_554 ?
C1 C1 1.413(4) 80_554 ?
C1 C2 1.476(5) . ?
C2 C3 1.385(9) . ?
C2 C3 1.385(9) 42_554 ?
C3 C4 1.403(6) . ?
C4 C5 1.372(8) . ?
C5 C4 1.372(8) 42_554 ?
C5 C6 1.463(6) . ?
C6 C7 1.406(7) . ?
C6 C7 1.406(7) 42_554 ?
C7 C8 1.381(6) . ?
C8 C9 1.387(7) . ?
C9 C8 1.387(7) 42_554 ?
C9 C10 1.498(7) . ?
C10 O1 1.275(4) 42_554 ?

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
O1 Cu1 O1 89.53(19) . 50 ?
O1 Cu1 O1 89.56(19) . 51_565 ?
O1 Cu1 O1 169.7(2) 50 51_565 ?
O1 Cu1 O1 169.7(2) . 4_565 ?
O1 Cu1 O1 89.55(19) 50 4_565 ?
O1 Cu1 O1 89.53(19) 51_565 4_565 ?
O1 Cu1 O2 95.13(12) . . ?
O1 Cu1 O2 95.13(12) 50 . ?
O1 Cu1 O2 95.13(12) 51_565 . ?
O1 Cu1 O2 95.13(12) 4_565 . ?
O1 Cu1 Cu1 84.87(12) . 89_554 ?
O1 Cu1 Cu1 84.87(12) 50 89_554 ?
O1 Cu1 Cu1 84.87(12) 51_565 89_554 ?
O1 Cu1 Cu1 84.87(12) 4_565 89_554 ?
O2 Cu1 Cu1 180.0 . 89_554 ?
C10 O1 Cu1 121.1(3) . . ?
C1 C1 C1 120.000(1) 83_554 80_554 ?
C1 C1 C2 120.000(1) 83_554 . ?
C1 C1 C2 120.000(1) 80_554 . ?
C3 C2 C3 118.6(6) . 42_554 ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C1 120.7(3) 42_554 . ?
C2 C3 C4 119.9(7) . . ?
C5 C4 C3 122.0(7) . . ?
C4 C5 C4 117.4(6) 42_554 . ?
C4 C5 C6 121.3(3) 42_554 . ?
C4 C5 C6 121.3(3) . . ?
C7 C6 C7 117.5(6) . 42_554 ?
C7 C6 C5 121.3(3) . . ?
C7 C6 C5 121.3(3) 42_554 . ?
C8 C7 C6 120.6(6) . . ?
C7 C8 C9 121.7(6) . . ?
C8 C9 C8 117.7(5) . 42_554 ?
C8 C9 C10 121.2(3) . . ?
C8 C9 C10 121.2(3) 42_554 . ?
O1 C10 O1 128.1(6) . 42_554 ?
O1 C10 C9 115.9(3) . . ?
O1 C10 C9 115.9(3) 42_554 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        16.17
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_S3
_database_code_depnum_ccdc_archive 'CCDC 1415758'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C96 H48 Cu3 O15'
_chemical_formula_sum            'C96 H48 Cu3 O15'
_chemical_formula_weight         1631.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Im-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   46.744(3)
_cell_length_b                   46.744(3)
_cell_length_c                   46.744(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     102136(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6648
_exptl_absorpt_coefficient_mu    0.032
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            380903
_diffrn_reflns_av_R_equivalents  0.1957
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         14.97
_reflns_number_total             9109
_reflns_number_gt                5144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9109
_refine_ls_number_parameters     95
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.3556
_refine_ls_wR_factor_gt          0.2874
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.149
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.22173(2) 0.1147(6) Uani 1 4 d S . .
O1 O 0.47056(4) 0.02941(4) 0.22568(7) 0.1366(11) Uani 1 1 d . . .
O2 O 0.5000 0.0000 0.17459(15) 0.175(2) Uani 1 4 d S . .
C1 C 0.46205(7) 0.03795(7) 0.2500 0.137(3) Uani 1 2 d S . .
C2 C 0.43948(6) 0.06052(6) 0.2500 0.148(2) Uani 1 2 d S . .
C3 C 0.42768(10) 0.06995(10) 0.22476(13) 0.210(3) Uani 1 1 d . . .
H3A H 0.4342 0.0624 0.2076 0.252 Uiso 1 1 calc R . .
C4 C 0.40633(11) 0.09031(12) 0.22433(15) 0.248(3) Uani 1 1 d U . .
H4A H 0.3979 0.0959 0.2072 0.297 Uiso 1 1 calc R . .
C5 C 0.39778(8) 0.10222(8) 0.2500 0.217(4) Uani 1 2 d SU . .
C6 C 0.37563(7) 0.12437(7) 0.2500 0.255(4) Uani 1 2 d SU . .
C7 C 0.35752(7) 0.14248(7) 0.2500 0.232(4) Uani 1 2 d SU . .
C8 C 0.33606(7) 0.16394(7) 0.2500 0.208(4) Uani 1 2 d SU . .
C9 C 0.31172(14) 0.15987(13) 0.23580(18) 0.288(4) Uani 1 1 d U . .
H9A H 0.3084 0.1431 0.2256 0.346 Uiso 1 1 calc R . .
C10 C 0.29029(13) 0.18271(13) 0.23674(17) 0.266(4) Uani 1 1 d . . .
H10A H 0.2732 0.1798 0.2270 0.319 Uiso 1 1 calc R . .
C11 C 0.29353(5) 0.20647(5) 0.2500 0.162(3) Uani 1 2 d S . .
C12 C 0.27114(4) 0.22886(4) 0.2500 0.152(3) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0344(4) 0.0381(4) 0.2715(13) 0.000 0.000 0.000
O1 0.0631(12) 0.0665(13) 0.280(4) 0.0062(14) -0.0018(14) 0.0278(10)
O2 0.138(4) 0.144(4) 0.242(7) 0.000 0.000 0.000
C1 0.0531(15) 0.0531(15) 0.304(9) 0.003(3) 0.003(3) 0.0159(18)
C2 0.0785(18) 0.0785(18) 0.288(8) 0.014(3) 0.014(3) 0.037(2)
C3 0.170(4) 0.182(5) 0.278(6) 0.022(4) 0.007(4) 0.128(4)
C4 0.201(5) 0.230(6) 0.312(7) 0.051(5) 0.038(5) 0.170(5)
C5 0.144(4) 0.144(4) 0.364(10) 0.060(5) 0.060(5) 0.103(4)
C6 0.188(5) 0.188(5) 0.389(11) 0.086(6) 0.086(6) 0.158(5)
C7 0.190(5) 0.190(5) 0.314(9) 0.085(5) 0.085(5) 0.148(5)
C8 0.182(4) 0.182(4) 0.261(7) 0.107(4) 0.107(4) 0.152(5)
C9 0.234(7) 0.208(6) 0.423(11) 0.012(5) 0.029(6) 0.185(6)
C10 0.203(6) 0.212(6) 0.383(10) 0.037(6) 0.028(5) 0.171(5)
C11 0.153(3) 0.153(3) 0.180(5) 0.117(4) 0.117(4) 0.132(4)
C12 0.152(3) 0.152(3) 0.150(4) 0.115(3) 0.115(3) 0.123(3)

_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 O1 1.9537(19) 51 ?
Cu1 O1 1.9537(19) . ?
Cu1 O1 1.9537(19) 52_655 ?
Cu1 O1 1.9537(19) 2_655 ?
Cu1 O2 2.203(7) . ?
Cu1 Cu1 2.6434(19) 37_545 ?
O1 C1 1.269(3) . ?
C1 O1 1.269(3) 38 ?
C1 C2 1.492(6) . ?
C2 C3 1.375(5) 38 ?
C2 C3 1.375(5) . ?
C3 C4 1.379(6) . ?
C4 C5 1.382(6) . ?
C5 C4 1.382(6) 38 ?
C5 C6 1.464(7) . ?
C6 C7 1.197(7) . ?
C7 C8 1.418(7) . ?
C8 C9 1.331(7) 38 ?
C8 C9 1.331(7) . ?
C9 C10 1.465(5) . ?
C10 C11 1.281(7) . ?
C11 C10 1.281(7) 38 ?
C11 C12 1.480(4) . ?
C12 C12 1.397(3) 77 ?
C12 C12 1.397(3) 81 ?

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
O1 Cu1 O1 89.43(11) 51 . ?
O1 Cu1 O1 169.1(2) 51 52_655 ?
O1 Cu1 O1 89.55(11) . 52_655 ?
O1 Cu1 O1 89.55(11) 51 2_655 ?
O1 Cu1 O1 169.1(2) . 2_655 ?
O1 Cu1 O1 89.43(11) 52_655 2_655 ?
O1 Cu1 O2 95.43(10) 51 . ?
O1 Cu1 O2 95.43(10) . . ?
O1 Cu1 O2 95.43(10) 52_655 . ?
O1 Cu1 O2 95.43(10) 2_655 . ?
O1 Cu1 Cu1 84.57(10) 51 37_545 ?
O1 Cu1 Cu1 84.57(10) . 37_545 ?
O1 Cu1 Cu1 84.57(10) 52_655 37_545 ?
O1 Cu1 Cu1 84.57(10) 2_655 37_545 ?
O2 Cu1 Cu1 180.0 . 37_545 ?
C1 O1 Cu1 121.8(3) . . ?
O1 C1 O1 127.2(4) 38 . ?
O1 C1 C2 116.4(2) 38 . ?
O1 C1 C2 116.4(2) . . ?
C3 C2 C3 118.6(5) 38 . ?
C3 C2 C1 120.7(2) 38 . ?
C3 C2 C1 120.7(2) . . ?
C2 C3 C4 121.6(5) . . ?
C3 C4 C5 118.4(6) . . ?
C4 C5 C4 121.4(6) . 38 ?
C4 C5 C6 119.3(3) . . ?
C4 C5 C6 119.3(3) 38 . ?
C7 C6 C5 180.0(5) . . ?
C6 C7 C8 180.0(5) . . ?
C9 C8 C9 119.5(5) 38 . ?
C9 C8 C7 120.2(3) 38 . ?
C9 C8 C7 120.2(3) . . ?
C8 C9 C10 117.8(6) . . ?
C11 C10 C9 124.4(6) . . ?
C10 C11 C10 116.0(5) . 38 ?
C10 C11 C12 122.0(3) . . ?
C10 C11 C12 122.0(3) 38 . ?
C12 C12 C12 120.000(2) 77 81 ?
C12 C12 C11 120.000(1) 77 . ?
C12 C12 C11 120.000(1) 81 . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        14.97
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.105
