# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_modified_HKUST1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 Cu3 O15'
_chemical_formula_weight         658.90

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   Fm-3c

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

_cell_length_a                   52.5078(17)
_cell_length_b                   52.5078(17)
_cell_length_c                   52.5078(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     144768(8)
_cell_formula_units_Z            952
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23873
_cell_measurement_theta_min      5.34
_cell_measurement_theta_max      24.23

_exptl_crystal_description       octahedron
_exptl_crystal_colour            'dark turquiose'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            101371
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5535
_reflns_number_gt                3261
_reflns_threshold_expression     >2sigma(I)

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_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. 
 All non-hydrogen atoms of the framework were refined anisotropically. 
 H- atoms were constrained geometrically to parent C-atoms. 
 High residual electron density peaks were refined as partially occupied 
 Cu sites (Cu?T), others (C?T) were assigned scattering factor of carbon.
;

_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)+(0.1000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5535
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1048
_refine_ls_wR_factor_ref         0.3938
_refine_ls_wR_factor_gt          0.3435
_refine_ls_goodness_of_fit_ref   2.537
_refine_ls_restrained_S_all      2.537
_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 0.39054(3) 0.0000 0.10535(2) 0.0157(5) Uani 1 2 d S . .
Cu2 Cu 0.35466(2) 0.0000 0.14009(2) 0.0148(5) Uani 1 2 d S . .
Cu3 Cu 0.249697(15) 0.142805(17) 0.107589(18) 0.0148(5) Uani 1 1 d . . .
O1 O 0.37024(11) 0.02630(10) 0.08885(11) 0.0328(15) Uani 1 1 d . . .
O2 O 0.33998(11) 0.02655(10) 0.11847(11) 0.0300(15) Uani 1 1 d . . .
O3 O 0.27755(10) 0.09383(11) 0.12112(10) 0.0309(15) Uani 1 1 d . . .
O4 O 0.27450(10) 0.12206(10) 0.08950(10) 0.0254(14) Uani 1 1 d . . .
O5 O 0.34302(10) 0.12499(10) 0.02603(10) 0.0295(15) Uani 1 1 d . . .
O6 O 0.37274(10) 0.09464(11) 0.02602(10) 0.0304(15) Uani 1 1 d . . .
O7 O 0.27773(10) 0.15841(10) 0.12709(10) 0.0271(14) Uani 1 1 d . . .
O8 O 0.27469(11) 0.13051(10) 0.15889(10) 0.0308(15) Uani 1 1 d . . .
O9 O 0.4202(2) 0.0000 0.0774(2) 0.110(5) Uani 1 2 d S . .
O10 O 0.32177(19) 0.0000 0.16487(19) 0.103(5) Uani 1 2 d S . .
O11 O 0.24388(11) 0.17420(11) 0.08143(11) 0.0321(16) Uani 1 1 d . . .
C1 C 0.35042(16) 0.03507(15) 0.09900(16) 0.0213(19) Uani 1 1 d . . .
C2 C 0.33837(15) 0.05790(15) 0.08689(15) 0.022(2) Uani 1 1 d . . .
C3 C 0.31702(14) 0.06855(14) 0.09778(15) 0.0206(19) Uani 1 1 d . . .
H3 H 0.3095 0.0610 0.1124 0.025 Uiso 1 1 calc R . .
C4 C 0.30652(16) 0.09057(14) 0.08720(14) 0.020(2) Uani 1 1 d . . .
C5 C 0.31791(14) 0.10219(15) 0.06637(15) 0.0184(18) Uani 1 1 d . . .
H5 H 0.3109 0.1174 0.0596 0.022 Uiso 1 1 calc R . .
C6 C 0.33934(15) 0.09170(14) 0.05543(15) 0.0195(19) Uani 1 1 d . . .
C7 C 0.34972(15) 0.06919(15) 0.06555(15) 0.023(2) Uani 1 1 d . . .
H7 H 0.3643 0.0617 0.0580 0.027 Uiso 1 1 calc R . .
C8 C 0.28445(16) 0.10312(15) 0.10023(16) 0.021(2) Uani 1 1 d . . .
C9 C 0.35269(16) 0.10500(16) 0.03408(16) 0.0213(19) Uani 1 1 d . . .
C10 C 0.28384(16) 0.14933(15) 0.14812(14) 0.0182(19) Uani 1 1 d . . .
C11 C 0.30554(14) 0.16217(14) 0.16114(14) 0.0185(19) Uani 1 1 d . . .
C12 C 0.31613(14) 0.15094(15) 0.18314(14) 0.022(2) Uani 1 1 d . . .
H12 H 0.3084 0.1363 0.1903 0.026 Uiso 1 1 calc R . .
Cu1T Cu 0.24667(11) 0.21285(11) 0.11723(12) 0.0736(19) Uiso 0.25 1 d P . .
Cu2T Cu 0.24942(11) 0.21135(11) 0.17288(12) 0.0742(19) Uiso 0.25 1 d P . .
Cu3T Cu 0.27617(13) 0.18836(12) 0.04318(12) 0.082(2) Uiso 0.25 1 d P . .
C1T C 0.3886(3) 0.0000 0.2136(3) 0.053(4) Uiso 1 2 d S . .
C2T C 0.19548(16) 0.17479(17) 0.05966(16) 0.028(2) Uiso 1 1 d . . .
C3T C 0.25143(18) 0.1036(2) 0.0404(2) 0.057(3) Uiso 1 1 d . . .
C4T C 0.3406(3) 0.0000 0.2118(4) 0.084(6) Uiso 1 2 d S . .
C5T C 0.2404(3) 0.2250(2) 0.0277(2) 0.089(4) Uiso 1 1 d . . .
C6T C 0.1832(6) 0.1670(6) 0.0701(5) 0.261(16) Uiso 1 1 d . . .
C7T C 0.5000 0.0000 0.0649(6) 0.125(12) Uiso 1 4 d S . .
C8T C 0.1568(3) 0.1677(4) 0.0994(4) 0.154(7) Uiso 1 1 d . . .
C9T C 0.2830(3) -0.0223(3) 0.1484(3) 0.142(7) Uiso 1 1 d . . .
C10T C 0.4364(5) 0.0000 0.1848(4) 0.148(10) Uiso 1 2 d S . .
C11T C 0.3072(5) 0.0000 0.0566(5) 0.158(11) Uiso 1 2 d S . .
C12T C 0.2500 0.0567(3) 0.0567(3) 0.127(9) Uiso 1 2 d S . .
C13T C 0.3365(5) 0.0000 0.2345(5) 0.139(9) Uiso 1 2 d S . .
C14T C 0.2854(5) 0.0000 0.1014(5) 0.147(10) Uiso 1 2 d S . .
C15T C 0.4610(4) 0.0000 0.1413(4) 0.129(8) Uiso 1 2 d S . .
C16T C 0.3550(4) 0.0000 0.0368(4) 0.115(7) Uiso 1 2 d S . .


_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 1.948(5) . ?
Cu1 O1 1.948(5) 105 ?
Cu1 O6 1.948(5) 63 ?
Cu1 O6 1.948(5) 156 ?
Cu1 O9 2.138(10) . ?
Cu1 Cu2 2.6223(19) . ?
Cu2 O5 1.949(5) 63 ?
Cu2 O5 1.949(5) 156 ?
Cu2 O2 1.956(5) . ?
Cu2 O2 1.956(5) 105 ?
Cu2 O10 2.162(9) . ?
Cu3 O4 1.945(5) . ?
Cu3 O8 1.950(5) 69_554 ?
Cu3 O3 1.966(5) 69_554 ?
Cu3 O7 1.971(5) . ?
Cu3 O11 2.167(6) . ?
Cu3 Cu3 2.615(2) 69_554 ?
O1 C1 1.257(9) . ?
O2 C1 1.243(9) . ?
O3 C8 1.254(9) . ?
O3 Cu3 1.966(5) 69_554 ?
O4 C8 1.257(8) . ?
O5 C9 1.240(9) . ?
O5 Cu2 1.949(5) 179 ?
O6 C9 1.258(8) . ?
O6 Cu1 1.948(5) 179 ?
O7 C10 1.245(8) . ?
O8 C10 1.236(9) . ?
O8 Cu3 1.950(5) 69_554 ?
C1 C2 1.497(11) . ?
C2 C3 1.377(10) . ?
C2 C7 1.401(10) . ?
C3 C4 1.396(10) . ?
C4 C5 1.388(10) . ?
C4 C8 1.498(11) . ?
C5 C6 1.378(9) . ?
C6 C7 1.406(10) . ?
C6 C9 1.495(12) . ?
C10 C11 1.490(11) . ?
C11 C12 1.392(10) 88 ?
C11 C12 1.411(9) . ?
C12 C11 1.392(10) 63 ?
Cu1T Cu1T 2.770(8) 28_554 ?
Cu1T Cu1T 2.770(8) 50_554 ?
Cu1T Cu2T 2.927(8) . ?
Cu2T Cu2T 2.857(12) 69_554 ?
Cu2T Cu2T 2.870(8) 50_554 ?
Cu2T Cu2T 2.870(8) 28_554 ?
C2T C6T 0.94(3) . ?
C4T C13T 1.21(3) . ?
C5T C5T 1.990(16) 50_554 ?
C5T C5T 1.990(16) 28_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 90.3(4) . 105 ?
O1 Cu1 O6 89.1(3) . 63 ?
O1 Cu1 O6 168.1(2) 105 63 ?
O1 Cu1 O6 168.1(2) . 156 ?
O1 Cu1 O6 89.1(3) 105 156 ?
O6 Cu1 O6 89.1(3) 63 156 ?
O1 Cu1 O9 95.3(3) . . ?
O1 Cu1 O9 95.3(3) 105 . ?
O6 Cu1 O9 96.6(3) 63 . ?
O6 Cu1 O9 96.6(3) 156 . ?
O1 Cu1 Cu2 85.19(17) . . ?
O1 Cu1 Cu2 85.19(17) 105 . ?
O6 Cu1 Cu2 82.89(16) 63 . ?
O6 Cu1 Cu2 82.89(16) 156 . ?
O9 Cu1 Cu2 179.3(4) . . ?
O5 Cu2 O5 89.1(4) 63 156 ?
O5 Cu2 O2 88.9(3) 63 . ?
O5 Cu2 O2 168.6(2) 156 . ?
O5 Cu2 O2 168.6(2) 63 105 ?
O5 Cu2 O2 88.9(3) 156 105 ?
O2 Cu2 O2 90.9(3) . 105 ?
O5 Cu2 O10 99.4(3) 63 . ?
O5 Cu2 O10 99.4(3) 156 . ?
O2 Cu2 O10 92.0(3) . . ?
O2 Cu2 O10 92.0(3) 105 . ?
O5 Cu2 Cu1 85.56(16) 63 . ?
O5 Cu2 Cu1 85.56(16) 156 . ?
O2 Cu2 Cu1 83.08(17) . . ?
O2 Cu2 Cu1 83.07(17) 105 . ?
O10 Cu2 Cu1 172.9(3) . . ?
O4 Cu3 O8 169.6(2) . 69_554 ?
O4 Cu3 O3 89.1(3) . 69_554 ?
O8 Cu3 O3 90.0(3) 69_554 69_554 ?
O4 Cu3 O7 89.2(3) . . ?
O8 Cu3 O7 89.4(3) 69_554 . ?
O3 Cu3 O7 167.1(2) 69_554 . ?
O4 Cu3 O11 102.2(2) . . ?
O8 Cu3 O11 88.2(2) 69_554 . ?
O3 Cu3 O11 96.0(2) 69_554 . ?
O7 Cu3 O11 96.8(2) . . ?
O4 Cu3 Cu3 86.63(15) . 69_554 ?
O8 Cu3 Cu3 82.98(16) 69_554 69_554 ?
O3 Cu3 Cu3 81.92(15) 69_554 69_554 ?
O7 Cu3 Cu3 85.27(15) . 69_554 ?
O11 Cu3 Cu3 170.97(17) . 69_554 ?
C1 O1 Cu1 121.6(5) . . ?
C1 O2 Cu2 124.1(5) . . ?
C8 O3 Cu3 125.0(5) . 69_554 ?
C8 O4 Cu3 120.2(5) . . ?
C9 O5 Cu2 121.1(5) . 179 ?
C9 O6 Cu1 123.9(5) . 179 ?
C10 O7 Cu3 119.6(5) . . ?
C10 O8 Cu3 123.4(5) . 69_554 ?
O2 C1 O1 125.6(8) . . ?
O2 C1 C2 116.8(7) . . ?
O1 C1 C2 117.6(7) . . ?
C3 C2 C7 120.4(7) . . ?
C3 C2 C1 119.5(7) . . ?
C7 C2 C1 119.9(7) . . ?
C2 C3 C4 119.5(7) . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 C8 120.0(7) . . ?
C3 C4 C8 119.2(7) . . ?
C6 C5 C4 120.3(8) . . ?
C5 C6 C7 119.7(8) . . ?
C5 C6 C9 120.6(7) . . ?
C7 C6 C9 119.6(7) . . ?
C2 C7 C6 119.5(8) . . ?
O3 C8 O4 125.4(8) . . ?
O3 C8 C4 116.9(7) . . ?
O4 C8 C4 117.7(7) . . ?
O5 C9 O6 126.4(8) . . ?
O5 C9 C6 117.3(7) . . ?
O6 C9 C6 116.3(7) . . ?
O8 C10 O7 127.7(8) . . ?
O8 C10 C11 116.7(6) . . ?
O7 C10 C11 115.5(7) . . ?
C12 C11 C12 119.3(8) 88 . ?
C12 C11 C10 121.3(7) 88 . ?
C12 C11 C10 119.2(7) . . ?
C11 C12 C11 120.7(8) 63 . ?
Cu1T Cu1T Cu1T 89.996(1) 28_554 50_554 ?
Cu1T Cu1T Cu2T 93.00(16) 28_554 . ?
Cu1T Cu1T Cu2T 88.82(17) 50_554 . ?
Cu2T Cu2T Cu2T 118.5(3) 69_554 50_554 ?
Cu2T Cu2T Cu2T 121.5(3) 69_554 28_554 ?
Cu2T Cu2T Cu2T 90.002(1) 50_554 28_554 ?
Cu2T Cu2T Cu1T 136.54(16) 69_554 . ?
Cu2T Cu2T Cu1T 90.96(16) 50_554 . ?
Cu2T Cu2T Cu1T 86.92(16) 28_554 . ?
C5T C5T C5T 89.998(2) 50_554 28_554 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.381
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.246
_database_code_depnum_ccdc_archive 'CCDC 987873'
