# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       banglin.chen@utsa.edu
_publ_contact_author_name        'Banglin Chen'
loop_
_publ_author_name
'Hongbin Du'
'Banglin Chen'

data_a
_database_code_depnum_ccdc_archive 'CCDC 851265'
#TrackingRef '- 291212C-Cu.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H28 Cu4 O24'
_chemical_formula_weight         1110.75

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcm
_symmetry_space_group_name_Hall  '-P 2c 2b'

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

_cell_length_a                   12.100(3)
_cell_length_b                   26.162(4)
_cell_length_c                   26.162(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8282(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3227
_cell_measurement_theta_min      2.200
_cell_measurement_theta_max      19.007

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_T_max  0.8003
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42618
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8312
_reflns_number_gt                6509
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART '
_computing_cell_refinement       'Bruker SMART '
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0600P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/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_extinction_coef       ?
_refine_ls_number_reflns         8312
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.2067(2) 0.16956(11) 0.86871(10) 0.0426(6) Uani 1 1 d . . .
C2 C 0.1549(3) 0.12661(10) 0.88725(11) 0.0486(7) Uani 1 1 d . . .
H2 H 0.0979 0.1115 0.8688 0.058 Uiso 1 1 calc R . .
C3 C 0.1883(2) 0.10591(10) 0.93374(11) 0.0460(7) Uani 1 1 d . . .
C4 C 0.2762(2) 0.12756(11) 0.95877(11) 0.0490(8) Uani 1 1 d . . .
H4 H 0.3006 0.1128 0.9891 0.059 Uiso 1 1 calc R . .
C5 C 0.3296(2) 0.17038(11) 0.94056(11) 0.0490(7) Uani 1 1 d . . .
C6 C 0.2958(3) 0.19178(12) 0.89423(11) 0.0512(7) Uani 1 1 d . . .
H6 H 0.3317 0.2201 0.8807 0.061 Uiso 1 1 calc R . .
C7 C 0.1650(3) 0.19352(11) 0.82103(11) 0.0474(7) Uani 1 1 d . . .
C8 C 0.1228(2) 0.06280(9) 0.95640(9) 0.0349(5) Uani 1 1 d . . .
C9 C 0.4676(2) 0.23324(12) 0.95609(12) 0.0496(7) Uani 1 1 d . . .
H9A H 0.4159 0.2603 0.9478 0.060 Uiso 1 1 calc R . .
H9B H 0.5119 0.2262 0.9260 0.060 Uiso 1 1 calc R . .
C10 C 0.5419(3) 0.2500 1.0000 0.0458(9) Uani 1 2 d S . .
C11 C 0.6143(3) 0.20500(12) 1.01562(12) 0.0516(8) Uani 1 1 d . . .
H11A H 0.5691 0.1755 1.0239 0.062 Uiso 1 1 calc R . .
H11B H 0.6642 0.1958 0.9881 0.062 Uiso 1 1 calc R . .
C12 C 0.7584(3) 0.19302(12) 1.07668(13) 0.0569(9) Uani 1 1 d . . .
C13 C 0.7925(2) 0.14684(10) 1.05600(11) 0.0449(7) Uani 1 1 d . . .
H13 H 0.7543 0.1330 1.0284 0.054 Uiso 1 1 calc R . .
C14 C 0.8829(2) 0.12097(11) 1.07591(11) 0.0450(6) Uani 1 1 d . . .
C15 C 0.9385(2) 0.14191(10) 1.11740(10) 0.0443(6) Uani 1 1 d . . .
H15 H 0.9996 0.1252 1.1310 0.053 Uiso 1 1 calc R . .
C16 C 0.9034(2) 0.18755(10) 1.13861(11) 0.0451(7) Uani 1 1 d . . .
C17 C 0.8129(2) 0.21236(11) 1.11815(11) 0.0478(7) Uani 1 1 d . . .
H17 H 0.7886 0.2427 1.1328 0.057 Uiso 1 1 calc R . .
C18 C 0.9217(2) 0.07434(10) 1.05009(10) 0.0396(6) Uani 1 1 d . . .
C19 C 0.9636(2) 0.21115(10) 1.18116(10) 0.0393(6) Uani 1 1 d . . .
Cu1 Cu -0.01028(4) 0.204927(17) 0.7500 0.04064(13) Uani 1 2 d S . .
Cu2 Cu 0.14406(4) 0.276098(17) 0.7500 0.04117(13) Uani 1 2 d S . .
Cu3 Cu 0.92379(3) 0.006068(13) 0.964426(11) 0.03811(10) Uani 1 1 d . . .
O1 O 0.07820(16) 0.17383(7) 0.80208(7) 0.0437(4) Uani 1 1 d . . .
O2 O 0.21004(17) 0.23363(8) 0.80410(8) 0.0538(5) Uani 1 1 d . . .
O3 O 0.03340(15) 0.05268(7) 0.93567(7) 0.0393(4) Uani 1 1 d . . .
O4 O 0.16248(14) 0.04284(7) 0.99622(7) 0.0397(4) Uani 1 1 d . . .
O5 O 0.41002(17) 0.18948(8) 0.97037(8) 0.0548(6) Uani 1 1 d . . .
O6 O 0.67465(18) 0.22128(8) 1.05925(8) 0.0557(6) Uani 1 1 d . . .
O7 O 0.87489(17) 0.06110(7) 1.00994(8) 0.0504(5) Uani 1 1 d . . .
O8 O 1.00531(16) 0.05189(7) 1.06948(7) 0.0455(5) Uani 1 1 d . . .
O9 O 1.05168(17) 0.19130(7) 1.19733(7) 0.0457(5) Uani 1 1 d . . .
O10 O 0.92330(17) 0.25252(8) 1.19821(8) 0.0546(6) Uani 1 1 d . . .
O1W O -0.1380(3) 0.14810(12) 0.7500 0.0576(8) Uani 1 2 d S . .
H1X H -0.1211 0.1224 0.7750 0.069 Uiso 0.50 1 d PR . .
H1Y H -0.1423 0.1326 0.7168 0.069 Uiso 0.50 1 d PR . .
O2W O 0.2756(2) 0.33127(10) 0.7500 0.0473(6) Uani 1 2 d S . .
H2Y H 0.2591 0.3574 0.7254 0.057 Uiso 0.50 1 d PR . .
H2X H 0.2814 0.3463 0.7833 0.057 Uiso 0.50 1 d PR . .
O3W O 0.80149(15) 0.02116(7) 0.90608(7) 0.0407(4) Uani 1 1 d . . .
H3X H 0.7359 0.0345 0.9218 0.049 Uiso 1 1 d R . .
H3Y H 0.7842 -0.0102 0.8888 0.049 Uiso 1 1 d 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
C1 0.0484(15) 0.0425(15) 0.0368(13) 0.0037(12) 0.0000(11) -0.0096(12)
C2 0.0689(19) 0.0346(15) 0.0423(15) -0.0009(12) -0.0138(14) -0.0149(13)
C3 0.0536(16) 0.0366(15) 0.0479(15) 0.0115(12) -0.0110(13) -0.0081(12)
C4 0.0513(16) 0.0515(18) 0.0442(15) 0.0269(13) -0.0203(13) -0.0193(13)
C5 0.0507(16) 0.0453(16) 0.0511(16) 0.0145(13) -0.0197(13) -0.0211(13)
C6 0.0588(18) 0.0469(17) 0.0480(16) 0.0224(13) -0.0136(14) -0.0157(13)
C7 0.0551(17) 0.0455(16) 0.0415(15) 0.0019(13) -0.0006(13) -0.0081(13)
C8 0.0397(13) 0.0305(12) 0.0345(13) 0.0015(10) -0.0122(11) -0.0010(10)
C9 0.0429(15) 0.0482(17) 0.0577(18) 0.0121(14) -0.0007(13) -0.0145(13)
C10 0.046(2) 0.045(2) 0.047(2) 0.0006(18) 0.000 0.000
C11 0.0526(16) 0.0541(18) 0.0480(16) -0.0199(14) -0.0227(13) 0.0188(14)
C12 0.0549(18) 0.0548(19) 0.0609(19) -0.0272(15) -0.0241(15) 0.0281(15)
C13 0.0460(15) 0.0364(14) 0.0523(16) -0.0185(12) -0.0208(13) 0.0095(12)
C14 0.0486(16) 0.0388(15) 0.0476(15) -0.0076(12) -0.0047(12) 0.0115(12)
C15 0.0560(16) 0.0333(14) 0.0437(14) -0.0063(11) -0.0131(12) 0.0157(12)
C16 0.0539(16) 0.0364(14) 0.0451(15) -0.0110(12) -0.0142(13) 0.0144(12)
C17 0.0521(16) 0.0417(15) 0.0498(16) -0.0198(13) -0.0194(13) 0.0228(13)
C18 0.0437(15) 0.0316(13) 0.0436(14) -0.0033(11) -0.0056(12) 0.0050(11)
C19 0.0445(15) 0.0379(15) 0.0354(13) -0.0097(11) -0.0099(11) 0.0030(11)
Cu1 0.0476(3) 0.0301(2) 0.0442(3) 0.000 0.000 -0.01131(19)
Cu2 0.0515(3) 0.0311(2) 0.0409(3) 0.000 0.000 -0.0118(2)
Cu3 0.03990(19) 0.0425(2) 0.03191(17) 0.00093(13) -0.01284(13) -0.00160(14)
O1 0.0501(11) 0.0327(10) 0.0482(11) 0.0042(8) -0.0061(9) -0.0110(8)
O2 0.0517(12) 0.0578(13) 0.0519(12) 0.0135(10) -0.0094(9) -0.0166(10)
O3 0.0405(10) 0.0446(10) 0.0326(9) 0.0018(8) -0.0133(7) -0.0031(8)
O4 0.0402(9) 0.0462(11) 0.0327(9) 0.0028(8) -0.0129(8) -0.0020(8)
O5 0.0590(12) 0.0515(12) 0.0539(12) 0.0288(10) -0.0372(10) -0.0331(10)
O6 0.0547(12) 0.0565(13) 0.0558(12) -0.0183(10) -0.0198(10) 0.0180(10)
O7 0.0532(12) 0.0399(11) 0.0579(13) -0.0125(9) -0.0225(10) 0.0091(9)
O8 0.0561(12) 0.0385(10) 0.0418(10) -0.0003(8) -0.0139(9) 0.0019(8)
O9 0.0558(12) 0.0373(10) 0.0440(10) -0.0167(8) -0.0148(9) 0.0081(9)
O10 0.0561(12) 0.0506(12) 0.0572(12) -0.0323(10) -0.0300(10) 0.0227(10)
O1W 0.0621(18) 0.0574(19) 0.0532(17) 0.000 0.000 -0.0366(15)
O2W 0.0539(16) 0.0379(15) 0.0500(15) 0.000 0.000 -0.0159(12)
O3W 0.0422(10) 0.0470(11) 0.0328(9) -0.0004(8) -0.0150(8) -0.0019(8)

_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
C1 C2 1.375(4) . ?
C1 C6 1.395(4) . ?
C1 C7 1.484(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(4) . ?
C3 C8 1.501(4) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 O5 1.343(3) . ?
C5 C6 1.397(4) . ?
C6 H6 0.9300 . ?
C7 O2 1.262(3) . ?
C7 O1 1.271(3) . ?
C8 O3 1.239(3) . ?
C8 O4 1.260(3) . ?
C9 O5 1.391(3) . ?
C9 C10 1.524(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.523(4) 3_557 ?
C10 C11 1.523(4) . ?
C10 C9 1.524(4) 3_557 ?
C11 O6 1.421(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O6 1.334(3) . ?
C12 C17 1.367(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(4) . ?
C14 C18 1.471(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(4) . ?
C16 C19 1.467(4) . ?
C17 H17 0.9300 . ?
C18 O7 1.243(3) . ?
C18 O8 1.275(3) . ?
C19 O9 1.259(3) . ?
C19 O10 1.268(3) . ?
Cu1 O1 1.9143(19) 6_557 ?
Cu1 O1 1.9143(19) . ?
Cu1 O10 1.9291(18) 3_457 ?
Cu1 O10 1.9291(18) 8_465 ?
Cu1 O1W 2.144(3) . ?
Cu1 Cu2 2.6371(7) . ?
Cu2 O2 1.969(2) 6_557 ?
Cu2 O2 1.969(2) . ?
Cu2 O9 1.9687(18) 8_465 ?
Cu2 O9 1.9687(18) 3_457 ?
Cu2 O2W 2.149(3) . ?
Cu3 O4 1.9461(19) 5_657 ?
Cu3 O3 1.9524(19) 1_655 ?
Cu3 O8 1.955(2) 5_757 ?
Cu3 O7 1.9596(19) . ?
Cu3 O3W 2.1623(17) . ?
Cu3 Cu3 2.6395(7) 5_757 ?
O3 Cu3 1.9524(19) 1_455 ?
O4 Cu3 1.9461(18) 5_657 ?
O8 Cu3 1.955(2) 5_757 ?
O9 Cu2 1.9687(18) 3_657 ?
O10 Cu1 1.9291(18) 3_657 ?
O1W H1X 0.9600 . ?
O1W H1Y 0.9600 . ?
O2W H2Y 0.9600 . ?
O2W H2X 0.9600 . ?
O3W H3X 0.9600 . ?
O3W H3Y 0.9600 . ?

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
C2 C1 C6 121.6(3) . . ?
C2 C1 C7 119.1(2) . . ?
C6 C1 C7 119.3(2) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 C8 122.1(2) . . ?
C2 C3 C8 119.0(2) . . ?
C3 C4 C5 122.3(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
O5 C5 C4 116.2(2) . . ?
O5 C5 C6 124.6(2) . . ?
C4 C5 C6 119.2(2) . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
O2 C7 O1 123.8(3) . . ?
O2 C7 C1 120.0(3) . . ?
O1 C7 C1 115.9(2) . . ?
O3 C8 O4 127.3(2) . . ?
O3 C8 C3 116.7(2) . . ?
O4 C8 C3 115.9(2) . . ?
O5 C9 C10 109.3(2) . . ?
O5 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C11 109.8(4) 3_557 . ?
C11 C10 C9 111.08(16) 3_557 . ?
C11 C10 C9 108.62(16) . . ?
C11 C10 C9 108.62(16) 3_557 3_557 ?
C11 C10 C9 111.08(16) . 3_557 ?
C9 C10 C9 107.6(3) . 3_557 ?
O6 C11 C10 106.2(2) . . ?
O6 C11 H11A 110.5 . . ?
C10 C11 H11A 110.5 . . ?
O6 C11 H11B 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O6 C12 C17 115.6(2) . . ?
O6 C12 C13 125.1(3) . . ?
C17 C12 C13 119.2(3) . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 118.8(2) . . ?
C13 C14 C18 118.9(2) . . ?
C15 C14 C18 122.1(2) . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 C19 119.4(2) . . ?
C15 C16 C19 121.0(2) . . ?
C12 C17 C16 121.1(2) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
O7 C18 O8 124.7(2) . . ?
O7 C18 C14 118.3(2) . . ?
O8 C18 C14 116.9(2) . . ?
O9 C19 O10 124.0(2) . . ?
O9 C19 C16 120.1(2) . . ?
O10 C19 C16 115.8(2) . . ?
O1 Cu1 O1 90.76(12) 6_557 . ?
O1 Cu1 O10 168.02(8) 6_557 3_457 ?
O1 Cu1 O10 88.76(10) . 3_457 ?
O1 Cu1 O10 88.76(10) 6_557 8_465 ?
O1 Cu1 O10 168.02(8) . 8_465 ?
O10 Cu1 O10 89.24(15) 3_457 8_465 ?
O1 Cu1 O1W 96.22(9) 6_557 . ?
O1 Cu1 O1W 96.22(9) . . ?
O10 Cu1 O1W 95.74(9) 3_457 . ?
O10 Cu1 O1W 95.74(9) 8_465 . ?
O1 Cu1 Cu2 84.49(6) 6_557 . ?
O1 Cu1 Cu2 84.49(6) . . ?
O10 Cu1 Cu2 83.54(6) 3_457 . ?
O10 Cu1 Cu2 83.54(6) 8_465 . ?
O1W Cu1 Cu2 178.98(10) . . ?
O2 Cu2 O2 91.95(14) 6_557 . ?
O2 Cu2 O9 88.37(9) 6_557 8_465 ?
O2 Cu2 O9 167.97(8) . 8_465 ?
O2 Cu2 O9 167.97(8) 6_557 3_457 ?
O2 Cu2 O9 88.37(9) . 3_457 ?
O9 Cu2 O9 88.84(13) 8_465 3_457 ?
O2 Cu2 O2W 94.51(8) 6_557 . ?
O2 Cu2 O2W 94.51(8) . . ?
O9 Cu2 O2W 97.45(8) 8_465 . ?
O9 Cu2 O2W 97.45(8) 3_457 . ?
O2 Cu2 Cu1 83.61(6) 6_557 . ?
O2 Cu2 Cu1 83.61(6) . . ?
O9 Cu2 Cu1 84.48(6) 8_465 . ?
O9 Cu2 Cu1 84.48(6) 3_457 . ?
O2W Cu2 Cu1 177.28(8) . . ?
O4 Cu3 O3 168.21(7) 5_657 1_655 ?
O4 Cu3 O8 88.02(8) 5_657 5_757 ?
O3 Cu3 O8 90.66(8) 1_655 5_757 ?
O4 Cu3 O7 89.98(9) 5_657 . ?
O3 Cu3 O7 88.88(9) 1_655 . ?
O8 Cu3 O7 167.94(8) 5_757 . ?
O4 Cu3 O3W 97.26(7) 5_657 . ?
O3 Cu3 O3W 94.53(7) 1_655 . ?
O8 Cu3 O3W 96.99(7) 5_757 . ?
O7 Cu3 O3W 95.06(8) . . ?
O4 Cu3 Cu3 85.56(5) 5_657 5_757 ?
O3 Cu3 Cu3 82.66(5) 1_655 5_757 ?
O8 Cu3 Cu3 85.41(6) 5_757 5_757 ?
O7 Cu3 Cu3 82.58(6) . 5_757 ?
O3W Cu3 Cu3 176.34(6) . 5_757 ?
C7 O1 Cu1 124.59(18) . . ?
C7 O2 Cu2 123.12(19) . . ?
C8 O3 Cu3 123.93(16) . 1_455 ?
C8 O4 Cu3 120.36(16) . 5_657 ?
C5 O5 C9 120.8(2) . . ?
C12 O6 C11 119.9(2) . . ?
C18 O7 Cu3 125.52(17) . . ?
C18 O8 Cu3 121.67(17) . 5_757 ?
C19 O9 Cu2 122.49(16) . 3_657 ?
C19 O10 Cu1 125.40(17) . 3_657 ?
Cu1 O1W H1X 109.4 . . ?
Cu1 O1W H1Y 109.4 . . ?
H1X O1W H1Y 109.5 . . ?
Cu2 O2W H2Y 108.9 . . ?
Cu2 O2W H2X 109.2 . . ?
H2Y O2W H2X 109.5 . . ?
Cu3 O3W H3X 109.3 . . ?
Cu3 O3W H3Y 109.0 . . ?
H3X O3W H3Y 109.5 . . ?

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 3.0(5) . . . . ?
C7 C1 C2 C3 -175.6(3) . . . . ?
C1 C2 C3 C4 -3.2(5) . . . . ?
C1 C2 C3 C8 173.0(3) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
C8 C3 C4 C5 -173.3(3) . . . . ?
C3 C4 C5 O5 176.1(3) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C2 C1 C6 C5 -2.2(5) . . . . ?
C7 C1 C6 C5 176.4(3) . . . . ?
O5 C5 C6 C1 -176.2(3) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
C2 C1 C7 O2 178.4(3) . . . . ?
C6 C1 C7 O2 -0.2(5) . . . . ?
C2 C1 C7 O1 4.2(4) . . . . ?
C6 C1 C7 O1 -174.4(3) . . . . ?
C4 C3 C8 O3 166.5(3) . . . . ?
C2 C3 C8 O3 -9.6(4) . . . . ?
C4 C3 C8 O4 -9.8(4) . . . . ?
C2 C3 C8 O4 174.2(3) . . . . ?
O5 C9 C10 C11 174.9(2) . . . 3_557 ?
O5 C9 C10 C11 54.0(3) . . . . ?
O5 C9 C10 C9 -66.3(2) . . . 3_557 ?
C11 C10 C11 O6 63.3(2) 3_557 . . . ?
C9 C10 C11 O6 -175.1(2) . . . . ?
C9 C10 C11 O6 -56.9(3) 3_557 . . . ?
O6 C12 C13 C14 178.0(3) . . . . ?
C17 C12 C13 C14 -1.9(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C12 C13 C14 C18 -175.0(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C18 C14 C15 C16 175.9(3) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C14 C15 C16 C19 -177.7(3) . . . . ?
O6 C12 C17 C16 -177.7(3) . . . . ?
C13 C12 C17 C16 2.2(6) . . . . ?
C15 C16 C17 C12 -1.1(5) . . . . ?
C19 C16 C17 C12 176.3(3) . . . . ?
C13 C14 C18 O7 3.2(4) . . . . ?
C15 C14 C18 O7 -172.2(3) . . . . ?
C13 C14 C18 O8 179.7(3) . . . . ?
C15 C14 C18 O8 4.3(4) . . . . ?
C17 C16 C19 O9 -173.9(3) . . . . ?
C15 C16 C19 O9 3.5(5) . . . . ?
C17 C16 C19 O10 3.7(4) . . . . ?
C15 C16 C19 O10 -178.9(3) . . . . ?
O1 Cu1 Cu2 O2 0.70(9) 6_557 . . 6_557 ?
O1 Cu1 Cu2 O2 92.00(9) . . . 6_557 ?
O10 Cu1 Cu2 O2 -178.63(10) 3_457 . . 6_557 ?
O10 Cu1 Cu2 O2 -88.67(10) 8_465 . . 6_557 ?
O1 Cu1 Cu2 O2 -92.00(9) 6_557 . . . ?
O1 Cu1 Cu2 O2 -0.70(9) . . . . ?
O10 Cu1 Cu2 O2 88.67(10) 3_457 . . . ?
O10 Cu1 Cu2 O2 178.63(10) 8_465 . . . ?
O1 Cu1 Cu2 O9 89.67(9) 6_557 . . 8_465 ?
O1 Cu1 Cu2 O9 -179.04(9) . . . 8_465 ?
O10 Cu1 Cu2 O9 -89.66(10) 3_457 . . 8_465 ?
O10 Cu1 Cu2 O9 0.30(10) 8_465 . . 8_465 ?
O1 Cu1 Cu2 O9 179.04(9) 6_557 . . 3_457 ?
O1 Cu1 Cu2 O9 -89.67(9) . . . 3_457 ?
O10 Cu1 Cu2 O9 -0.30(10) 3_457 . . 3_457 ?
O10 Cu1 Cu2 O9 89.66(10) 8_465 . . 3_457 ?
O2 C7 O1 Cu1 -7.6(4) . . . . ?
C1 C7 O1 Cu1 166.30(19) . . . . ?
O1 Cu1 O1 C7 88.6(2) 6_557 . . . ?
O10 Cu1 O1 C7 -79.4(2) 3_457 . . . ?
O10 Cu1 O1 C7 1.0(6) 8_465 . . . ?
O1W Cu1 O1 C7 -175.1(2) . . . . ?
Cu2 Cu1 O1 C7 4.2(2) . . . . ?
O1 C7 O2 Cu2 6.5(4) . . . . ?
C1 C7 O2 Cu2 -167.2(2) . . . . ?
O2 Cu2 O2 C7 -85.8(3) 6_557 . . . ?
O9 Cu2 O2 C7 5.5(6) 8_465 . . . ?
O9 Cu2 O2 C7 82.1(2) 3_457 . . . ?
O2W Cu2 O2 C7 179.5(2) . . . . ?
Cu1 Cu2 O2 C7 -2.5(2) . . . . ?
O4 C8 O3 Cu3 5.9(4) . . . 1_455 ?
C3 C8 O3 Cu3 -169.88(18) . . . 1_455 ?
O3 C8 O4 Cu3 -5.1(4) . . . 5_657 ?
C3 C8 O4 Cu3 170.62(18) . . . 5_657 ?
C4 C5 O5 C9 -178.6(3) . . . . ?
C6 C5 O5 C9 -0.7(5) . . . . ?
C10 C9 O5 C5 172.4(3) . . . . ?
C17 C12 O6 C11 178.7(3) . . . . ?
C13 C12 O6 C11 -1.2(6) . . . . ?
C10 C11 O6 C12 -169.0(3) . . . . ?
O8 C18 O7 Cu3 -4.6(4) . . . . ?
C14 C18 O7 Cu3 171.6(2) . . . . ?
O4 Cu3 O7 C18 88.6(2) 5_657 . . . ?
O3 Cu3 O7 C18 -79.6(2) 1_655 . . . ?
O8 Cu3 O7 C18 8.3(6) 5_757 . . . ?
O3W Cu3 O7 C18 -174.1(2) . . . . ?
Cu3 Cu3 O7 C18 3.1(2) 5_757 . . . ?
O7 C18 O8 Cu3 2.9(4) . . . 5_757 ?
C14 C18 O8 Cu3 -173.30(19) . . . 5_757 ?
O10 C19 O9 Cu2 -2.9(4) . . . 3_657 ?
C16 C19 O9 Cu2 174.4(2) . . . 3_657 ?
O9 C19 O10 Cu1 2.6(4) . . . 3_657 ?
C16 C19 O10 Cu1 -174.8(2) . . . 3_657 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.057