# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010
data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Hong-Cai Zhou'
_publ_contact_author_address     
;
TAMU Mailstop 3255
College Station
Texas
United States
TX 77842-3012
;

_publ_contact_author_email       zhouh@tamu.edu

_publ_section_title              
;
;
loop_
_publ_author_name
D.Zhao
D.Yuan
R.Krishna
'J.van Baten'
H.-C.Zhou

# Attachment '- CuTEI.cif'

data_CuTEI
_database_code_depnum_ccdc_archive 'CCDC 779616'
#TrackingRef '- CuTEI.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C456 H624 Cu24 O120 Si24'
_chemical_formula_sum            'C456 H624 Cu24 O120 Si24'
_chemical_formula_weight         10225.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 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'
Cu Cu 0.3240 0.8257 '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'
Si Si 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   51.642(5)
_cell_length_b                   51.642(5)
_cell_length_c                   33.245(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     76783(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.1525
_cell_measurement_theta_max      11.853

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16056
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9855
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.42318
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         15ID-B
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            381539
_diffrn_reflns_av_R_equivalents  0.3749
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.65
_diffrn_reflns_theta_max         12.29
_reflns_number_total             9447
_reflns_number_gt                5002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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^)+(0.2000P)^2^+0.0000P] 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         9447
_refine_ls_number_parameters     210
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.4749
_refine_ls_R_factor_gt           0.4492
_refine_ls_wR_factor_ref         0.7951
_refine_ls_wR_factor_gt          0.7748
_refine_ls_goodness_of_fit_ref   3.422
_refine_ls_restrained_S_all      3.809
_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 0.10350(16) 0.05175(8) 0.3035(2) 0.040(2) Uani 1 2 d SD . .
Cu2 Cu 0.13722(17) 0.06861(9) 0.2383(2) 0.043(2) Uani 1 2 d SD . .
Cu3 Cu 0.15479(14) 0.0000 0.5000 0.056(3) Uani 1 2 d SD . .
Cu4 Cu 0.20545(16) 0.0000 0.5000 0.061(3) Uani 1 2 d SD . .
O1 O 0.1336(4) 0.0433(4) 0.3271(9) 0.045(8) Uiso 1 1 d D . .
O2 O 0.1572(5) 0.0483(4) 0.2629(8) 0.036(8) Uiso 1 1 d D . .
O3 O 0.1651(6) 0.0146(4) 0.4442(6) 0.045(8) Uiso 1 1 d D . .
O4 O 0.2055(5) 0.0044(4) 0.4412(5) 0.038(8) Uiso 1 1 d D . .
O5 O 0.0771(5) 0.0626(4) 0.2739(7) 0.047(9) Uiso 1 1 d D . .
O6 O 0.1107(5) 0.0835(5) 0.2195(7) 0.030(7) Uiso 1 1 d D . .
O7 O 0.1795(6) 0.0434(4) 0.5068(6) 0.044(8) Uiso 1 1 d D . .
O8 O 0.2246(5) 0.0427(4) 0.5124(7) 0.031(7) Uiso 1 1 d D . .
O9 O 0.0745(9) 0.0372(4) 0.3591(10) 0.053(12) Uiso 1 2 d SD . .
O10 O 0.1644(10) 0.0822(5) 0.1811(10) 0.064(14) Uiso 1 2 d SD . .
O11 O 0.1111(4) 0.0000 0.5000 0.075(16) Uiso 1 2 d SD . .
O12 O 0.2491(4) 0.0000 0.5000 0.071(15) Uiso 1 2 d SD . .
Si1 Si 0.08058(18) 0.1612(4) 0.0549(5) 0.050 Uiso 1 2 d SD . .
Si2 Si 0.2830(3) 0.0173(3) 0.2472(4) 0.050 Uiso 1 1 d D . .
Si3 Si 0.3669(4) 0.18343(19) 0.5464(5) 0.050 Uiso 1 2 d SD . .
C1 C 0.1523(4) 0.0425(3) 0.3035(8) -0.006(7) Uiso 1 1 d D . .
C2 C 0.1725(4) 0.0336(2) 0.3236(7) 0.016(9) Uiso 1 1 d D . .
C3 C 0.1945(5) 0.0316(2) 0.3017(5) 0.060(15) Uiso 1 1 d D . .
H3A H 0.1966 0.0359 0.2737 0.072 Uiso 1 1 calc R . .
C4 C 0.2136(4) 0.0232(3) 0.3205(8) 0.11(2) Uiso 1 1 d D . .
C5 C 0.2104(4) 0.0169(3) 0.3618(8) 0.050(13) Uiso 1 1 d D . .
H5A H 0.2233 0.0113 0.3747 0.060 Uiso 1 1 calc R . .
C6 C 0.1885(5) 0.0188(3) 0.3843(5) 0.039(12) Uiso 1 1 d D . .
C7 C 0.1696(4) 0.0272(3) 0.3649(6) 0.029(11) Uiso 1 1 d D . .
H7A H 0.1547 0.0285 0.3799 0.035 Uiso 1 1 calc R . .
C8 C 0.1859(5) 0.0119(3) 0.4284(5) -0.011(7) Uiso 1 1 d D . .
C9 C 0.2070(5) 0.0536(3) 0.5114(4) -0.013(6) Uiso 1 1 d D . .
C10 C 0.2061(5) 0.1031(3) 0.5169(11) 0.037(16) Uiso 1 2 d SD . .
H10B H 0.1849 0.0925 0.5166 0.044 Uiso 1 2 calc SR . .
C11 C 0.2231(5) 0.0866(3) 0.5171(6) 0.045(13) Uiso 1 1 d D . .
C12 C 0.2536(5) 0.1035(3) 0.5229(5) 0.043(12) Uiso 1 1 d D . .
H12A H 0.2649 0.0937 0.5232 0.051 Uiso 1 1 calc R . .
C13 C 0.2684(5) 0.1342(2) 0.5283(7) 0.051(19) Uiso 1 2 d SD . .
C14 C 0.0874(4) 0.0765(4) 0.2407(6) -0.015(6) Uiso 1 1 d D . .
C15 C 0.0401(4) 0.0802(7) 0.2436(8) 0.031(15) Uiso 1 2 d SD . .
H15A H 0.0361 0.0721 0.2701 0.037 Uiso 1 2 calc SR . .
C16 C 0.0666(3) 0.0862(4) 0.2242(7) 0.043(12) Uiso 1 1 d D . .
C17 C 0.0743(2) 0.1018(4) 0.1878(6) 0.076(18) Uiso 1 1 d D . .
H17A H 0.0923 0.1060 0.1744 0.091 Uiso 1 1 calc R . .
C18 C 0.0557(3) 0.1114(5) 0.1710(7) 0.08(3) Uiso 1 2 d SD . .
C19 C 0.0637(2) 0.1275(4) 0.1335(7) 0.050 Uiso 1 2 d SD . .
C20 C 0.0704(2) 0.1408(4) 0.1023(6) 0.050 Uiso 1 2 d SD . .
C21 C 0.2363(5) 0.0211(4) 0.2979(12) 0.050 Uiso 1 1 d D . .
C22 C 0.2543(4) 0.0201(3) 0.2762(9) 0.050 Uiso 1 1 d D . .
C23 C 0.3002(5) 0.1501(2) 0.5341(6) 0.050 Uiso 1 2 d SD . .
C24 C 0.3264(4) 0.1632(2) 0.5389(6) 0.050 Uiso 1 2 d SD . .
C25 C 0.0664(3) 0.1328(7) 0.0124(8) 0.050 Uiso 1 2 d SD . .
H25 H 0.0734 0.1468 -0.0111 0.060 Uiso 1 2 calc SR . .
C26 C 0.0618(3) 0.1856(5) 0.0561(8) 0.050 Uiso 1 1 d D . .
H26A H 0.0649 0.1962 0.0298 0.060 Uiso 1 1 calc R . .
C27 C 0.0283(4) 0.1655(7) 0.0642(14) 0.050 Uiso 1 1 d D . .
H27A H 0.0189 0.1779 0.0668 0.075 Uiso 1 1 calc R . .
H27B H 0.0254 0.1543 0.0891 0.075 Uiso 1 1 calc R . .
H27C H 0.0191 0.1515 0.0418 0.075 Uiso 1 1 calc R . .
C28 C 0.0829(5) 0.1171(8) 0.0048(13) 0.050 Uiso 1 1 d D . .
H28A H 0.0756 0.0998 0.0228 0.075 Uiso 1 1 calc R . .
H28B H 0.1043 0.1307 0.0097 0.075 Uiso 1 1 calc R . .
H28C H 0.0800 0.1103 -0.0232 0.075 Uiso 1 1 calc R . .
C29 C 0.0758(8) 0.2085(7) 0.0905(12) 0.050 Uiso 1 1 d D . .
H29A H 0.0663 0.2208 0.0917 0.075 Uiso 1 1 calc R . .
H29B H 0.0973 0.2213 0.0855 0.075 Uiso 1 1 calc R . .
H29C H 0.0728 0.1979 0.1160 0.075 Uiso 1 1 calc R . .
C30 C 0.2748(7) -0.0230(5) 0.2566(8) 0.050 Uiso 1 1 d D . .
H30A H 0.2542 -0.0367 0.2461 0.060 Uiso 1 1 calc R . .
C31 C 0.2750(6) 0.0225(6) 0.1917(6) 0.050 Uiso 1 1 d D . .
H31A H 0.2869 0.0165 0.1744 0.060 Uiso 1 1 calc R . .
C32 C 0.3210(4) 0.0473(6) 0.2651(7) 0.050 Uiso 1 1 d D . .
H32A H 0.3201 0.0661 0.2639 0.060 Uiso 1 1 calc R . .
C33 C 0.3759(6) 0.2190(3) 0.5754(6) 0.050 Uiso 1 1 d D . .
H33A H 0.3573 0.2200 0.5707 0.060 Uiso 1 1 calc R . .
C34 C 0.3840(7) 0.1920(4) 0.4929(7) 0.050 Uiso 1 2 d SD . .
H34A H 0.4062 0.2031 0.4966 0.060 Uiso 1 2 calc SR . .
C35 C 0.2740(10) -0.0295(8) 0.3012(8) 0.050 Uiso 1 1 d D . .
H35A H 0.2705 -0.0498 0.3050 0.075 Uiso 1 1 calc R . .
H35B H 0.2578 -0.0278 0.3140 0.075 Uiso 1 1 calc R . .
H35C H 0.2931 -0.0151 0.3135 0.075 Uiso 1 1 calc R . .
C36 C 0.2955(10) -0.0300(8) 0.2336(11) 0.050 Uiso 1 1 d D . .
H36A H 0.2910 -0.0504 0.2399 0.075 Uiso 1 1 calc R . .
H36B H 0.3162 -0.0158 0.2411 0.075 Uiso 1 1 calc R . .
H36C H 0.2928 -0.0283 0.2047 0.075 Uiso 1 1 calc R . .
C37 C 0.3287(7) 0.0452(10) 0.3077(7) 0.050 Uiso 1 1 d D . .
H37A H 0.3485 0.0622 0.3139 0.075 Uiso 1 1 calc R . .
H37B H 0.3289 0.0265 0.3117 0.075 Uiso 1 1 calc R . .
H37C H 0.3138 0.0456 0.3256 0.075 Uiso 1 1 calc R . .
C38 C 0.3458(5) 0.0525(9) 0.2358(10) 0.050 Uiso 1 1 d D . .
H38A H 0.3650 0.0684 0.2460 0.075 Uiso 1 1 calc R . .
H38B H 0.3417 0.0584 0.2095 0.075 Uiso 1 1 calc R . .
H38C H 0.3466 0.0340 0.2328 0.075 Uiso 1 1 calc R . .
C40 C 0.2855(9) 0.0550(6) 0.1829(10) 0.050 Uiso 1 1 d D . .
H40A H 0.2813 0.0572 0.1548 0.075 Uiso 1 1 calc R . .
H40B H 0.3071 0.0670 0.1878 0.075 Uiso 1 1 calc R . .
H40C H 0.2751 0.0620 0.2006 0.075 Uiso 1 1 calc R . .
C41 C 0.2426(7) 0.0022(8) 0.1813(10) 0.050 Uiso 1 1 d D . .
H41A H 0.2391 0.0054 0.1532 0.075 Uiso 1 1 calc R . .
H41B H 0.2300 0.0066 0.1989 0.075 Uiso 1 1 calc R . .
H41C H 0.2374 -0.0187 0.1850 0.075 Uiso 1 1 calc R . .
C42 C 0.3765(10) 0.2126(6) 0.4705(8) 0.050 Uiso 1 1 d D . .
H42A H 0.3863 0.2173 0.4441 0.075 Uiso 1 1 calc R . .
H42B H 0.3835 0.2311 0.4858 0.075 Uiso 1 1 calc R . .
H42C H 0.3548 0.2029 0.4668 0.075 Uiso 1 1 calc R . .
C43 C 0.3757(10) 0.2165(7) 0.6196(7) 0.050 Uiso 1 1 d D . .
H43A H 0.3803 0.2357 0.6316 0.075 Uiso 1 1 calc R . .
H43B H 0.3908 0.2114 0.6279 0.075 Uiso 1 1 calc R . .
H43C H 0.3559 0.2009 0.6285 0.075 Uiso 1 1 calc R . .
C44 C 0.3986(9) 0.2473(4) 0.5568(11) 0.050 Uiso 1 1 d D . .
H44A H 0.4013 0.2642 0.5735 0.075 Uiso 1 1 calc R . .
H44B H 0.3920 0.2491 0.5299 0.075 Uiso 1 1 calc R . .
H44C H 0.4176 0.2475 0.5548 0.075 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 0.036(5) 0.060(4) 0.017(4) 0.0037(18) 0.007(4) 0.018(2)
Cu2 0.041(5) 0.060(4) 0.021(5) 0.0022(19) 0.004(4) 0.021(3)
Cu3 0.037(4) 0.088(7) 0.060(6) 0.040(5) 0.020(3) 0.044(4)
Cu4 0.047(4) 0.101(8) 0.053(6) 0.032(5) 0.016(3) 0.050(4)

_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 O5 1.975(18) 23 ?
Cu1 O5 1.976(18) . ?
Cu1 O1 1.977(18) 23 ?
Cu1 O1 1.977(18) . ?
Cu1 O9 2.26(2) . ?
Cu1 Cu2 2.640(10) . ?
Cu2 O6 1.976(17) . ?
Cu2 O6 1.976(17) 23 ?
Cu2 O2 1.978(17) 23 ?
Cu2 O2 1.978(17) . ?
Cu2 O10 2.26(2) . ?
Cu3 O7 1.961(18) 4_556 ?
Cu3 O7 1.961(18) . ?
Cu3 O3 1.972(18) . ?
Cu3 O3 1.972(18) 4_556 ?
Cu3 O11 2.25(2) . ?
Cu3 Cu4 2.616(11) . ?
Cu4 O8 1.956(17) 4_556 ?
Cu4 O8 1.956(17) . ?
Cu4 O4 1.967(18) 4_556 ?
Cu4 O4 1.967(18) . ?
Cu4 O12 2.25(2) . ?
O1 C1 1.26(4) . ?
O2 C1 1.38(4) . ?
O3 C8 1.27(4) . ?
O4 C8 1.32(4) . ?
O5 C14 1.28(3) . ?
O6 C14 1.28(3) . ?
O7 C9 1.25(3) . ?
O8 C9 1.29(3) . ?
Si1 C20 1.820(18) . ?
Si1 C25 1.898(16) . ?
Si1 C26 1.94(3) 22 ?
Si1 C26 1.94(3) . ?
Si2 C22 1.833(16) . ?
Si2 C32 1.887(16) . ?
Si2 C30 1.934(16) . ?
Si2 C31 1.941(16) . ?
Si3 C24 1.826(18) . ?
Si3 C33 1.91(3) . ?
Si3 C33 1.91(3) 23 ?
Si3 C34 1.936(16) . ?
C1 C2 1.49(3) . ?
C2 C3 1.40(3) . ?
C2 C7 1.40(3) . ?
C3 C4 1.41(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.40(4) . ?
C4 C21 1.44(4) . ?
C5 C6 1.40(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.41(3) . ?
C6 C8 1.500(11) . ?
C7 H7A 0.9500 . ?
C9 C11 1.488(11) . ?
C10 C11 1.50(3) . ?
C10 C11 1.49(3) 23 ?
C10 H10B 0.9500 . ?
C11 C12 1.38(3) . ?
C12 C13 1.385(16) . ?
C12 H12A 0.9500 . ?
C13 C12 1.39(4) 23 ?
C13 C23 1.44(3) . ?
C14 C16 1.50(3) . ?
C15 C16 1.40(3) 22 ?
C15 C16 1.40(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.40(3) . ?
C17 C18 1.40(3) . ?
C17 H17A 0.9500 . ?
C18 C17 1.40(3) 22 ?
C18 C19 1.44(3) . ?
C19 C20 1.195(19) . ?
C21 C22 1.20(4) . ?
C23 C24 1.183(19) . ?
C25 C28 1.46(4) . ?
C25 C28 1.46(4) 22 ?
C25 H25 1.0000 . ?
C26 C27 1.53(4) . ?
C26 C29 1.54(2) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C36 1.50(6) . ?
C30 C35 1.52(4) . ?
C30 H30A 1.0000 . ?
C31 C41 1.51(5) . ?
C31 C40 1.51(4) . ?
C31 H31A 1.0000 . ?
C32 C37 1.49(4) . ?
C32 C38 1.52(4) . ?
C32 H32A 1.0000 . ?
C33 C43 1.474(18) . ?
C33 C44 1.476(18) . ?
C33 H33A 1.0000 . ?
C34 C42 1.50(5) . ?
C34 C42 1.50(5) 23 ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
O5 Cu1 O5 77.9(11) 23 . ?
O5 Cu1 O1 172.4(13) 23 23 ?
O5 Cu1 O1 102.6(7) . 23 ?
O5 Cu1 O1 102.6(7) 23 . ?
O5 Cu1 O1 172.4(13) . . ?
O1 Cu1 O1 75.8(10) 23 . ?
O5 Cu1 O9 93.7(12) 23 . ?
O5 Cu1 O9 93.7(12) . . ?
O1 Cu1 O9 93.8(13) 23 . ?
O1 Cu1 O9 93.8(13) . . ?
O5 Cu1 Cu2 86.1(9) 23 . ?
O5 Cu1 Cu2 86.1(9) . . ?
O1 Cu1 Cu2 86.3(9) 23 . ?
O1 Cu1 Cu2 86.4(9) . . ?
O9 Cu1 Cu2 179.8(10) . . ?
O6 Cu2 O6 94.7(13) . 23 ?
O6 Cu2 O2 79.7(8) . 23 ?
O6 Cu2 O2 169.3(11) 23 23 ?
O6 Cu2 O2 169.3(11) . . ?
O6 Cu2 O2 79.7(8) 23 . ?
O2 Cu2 O2 104.4(11) 23 . ?
O6 Cu2 O10 93.3(11) . . ?
O6 Cu2 O10 93.2(11) 23 . ?
O2 Cu2 O10 96.1(11) 23 . ?
O2 Cu2 O10 96.1(11) . . ?
O6 Cu2 Cu1 85.3(8) . . ?
O6 Cu2 Cu1 85.3(8) 23 . ?
O2 Cu2 Cu1 85.3(8) 23 . ?
O2 Cu2 Cu1 85.3(8) . . ?
O10 Cu2 Cu1 177.8(13) . . ?
O7 Cu3 O7 170.9(18) 4_556 . ?
O7 Cu3 O3 102.4(7) 4_556 . ?
O7 Cu3 O3 76.9(7) . . ?
O7 Cu3 O3 76.9(7) 4_556 4_556 ?
O7 Cu3 O3 102.4(8) . 4_556 ?
O3 Cu3 O3 170.8(18) . 4_556 ?
O7 Cu3 O11 94.5(9) 4_556 . ?
O7 Cu3 O11 94.5(9) . . ?
O3 Cu3 O11 94.6(9) . . ?
O3 Cu3 O11 94.6(9) 4_556 . ?
O7 Cu3 Cu4 85.5(9) 4_556 . ?
O7 Cu3 Cu4 85.5(9) . . ?
O3 Cu3 Cu4 85.4(9) . . ?
O3 Cu3 Cu4 85.4(9) 4_556 . ?
O11 Cu3 Cu4 180.000(1) . . ?
O8 Cu4 O8 173.5(16) 4_556 . ?
O8 Cu4 O4 96.2(8) 4_556 4_556 ?
O8 Cu4 O4 83.5(8) . 4_556 ?
O8 Cu4 O4 83.5(8) 4_556 . ?
O8 Cu4 O4 96.2(8) . . ?
O4 Cu4 O4 173.6(17) 4_556 . ?
O8 Cu4 O12 93.2(8) 4_556 . ?
O8 Cu4 O12 93.2(8) . . ?
O4 Cu4 O12 93.2(8) 4_556 . ?
O4 Cu4 O12 93.2(8) . . ?
O8 Cu4 Cu3 86.8(8) 4_556 . ?
O8 Cu4 Cu3 86.8(8) . . ?
O4 Cu4 Cu3 86.8(8) 4_556 . ?
O4 Cu4 Cu3 86.8(8) . . ?
O12 Cu4 Cu3 180.000(1) . . ?
C1 O1 Cu1 117.3(19) . . ?
C1 O2 Cu2 115.6(17) . . ?
C8 O3 Cu3 115.6(18) . . ?
C8 O4 Cu4 113.4(17) . . ?
C14 O5 Cu1 115.9(17) . . ?
C14 O6 Cu2 116.8(16) . . ?
C9 O7 Cu3 116.6(18) . . ?
C9 O8 Cu4 114.6(16) . . ?
C20 Si1 C25 108.0(11) . . ?
C20 Si1 C26 105.4(7) . 22 ?
C25 Si1 C26 113.1(7) . 22 ?
C20 Si1 C26 105.4(7) . . ?
C25 Si1 C26 113.1(7) . . ?
C26 Si1 C26 111.3(11) 22 . ?
C22 Si2 C32 108.8(9) . . ?
C22 Si2 C30 104.4(9) . . ?
C32 Si2 C30 114.2(10) . . ?
C22 Si2 C31 104.6(10) . . ?
C32 Si2 C31 113.1(10) . . ?
C30 Si2 C31 110.8(10) . . ?
C24 Si3 C33 106.1(8) . . ?
C24 Si3 C33 106.1(8) . 23 ?
C33 Si3 C33 113.8(12) . 23 ?
C24 Si3 C34 105.6(11) . . ?
C33 Si3 C34 112.2(7) . . ?
C33 Si3 C34 112.2(7) 23 . ?
O1 C1 O2 131.7(19) . . ?
O1 C1 C2 113(2) . . ?
O2 C1 C2 115(2) . . ?
C3 C2 C7 119.2(19) . . ?
C3 C2 C1 121(2) . . ?
C7 C2 C1 120(2) . . ?
C2 C3 C4 120.9(10) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C5 119(2) . . ?
C3 C4 C21 121(3) . . ?
C5 C4 C21 120(3) . . ?
C4 C5 C6 121(2) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 119.0(9) . . ?
C5 C6 C8 119(2) . . ?
C7 C6 C8 122(2) . . ?
C2 C7 C6 120.8(19) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
O3 C8 O4 135.6(19) . . ?
O3 C8 C6 111(2) . . ?
O4 C8 C6 113(2) . . ?
O7 C9 O8 136.0(18) . . ?
O7 C9 C11 111(2) . . ?
O8 C9 C11 112.7(18) . . ?
C11 C10 C11 119.0(11) . 23 ?
C11 C10 H10B 120.5 . . ?
C11 C10 H10B 120.5 23 . ?
C12 C11 C9 123.4(14) . . ?
C12 C11 C10 116.6(9) . . ?
C9 C11 C10 120.0(13) . . ?
C11 C12 C13 123(2) . . ?
C11 C12 H12A 118.4 . . ?
C13 C12 H12A 118.4 . . ?
C12 C13 C12 120.4(11) 23 . ?
C12 C13 C23 119(2) 23 . ?
C12 C13 C23 119(2) . . ?
O5 C14 O6 134.6(17) . . ?
O5 C14 C16 109.6(19) . . ?
O6 C14 C16 115.8(17) . . ?
C16 C15 C16 120.1(10) 22 . ?
C16 C15 H15A 119.9 22 . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 119.4(19) . . ?
C17 C16 C14 117.6(13) . . ?
C15 C16 C14 122.9(13) . . ?
C18 C17 C16 120.2(17) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C17 119.7(10) . 22 ?
C17 C18 C19 119.9(18) . . ?
C17 C18 C19 119.9(5) 22 . ?
C20 C19 C18 179.9(7) . . ?
C19 C20 Si1 179.9(14) . . ?
C22 C21 C4 174(5) . . ?
C21 C22 Si2 174(4) . . ?
C24 C23 C13 180.0(16) . . ?
C23 C24 Si3 179.9(10) . . ?
C28 C25 C28 119(2) . 22 ?
C28 C25 Si1 116.7(12) . . ?
C28 C25 Si1 116.7(12) 22 . ?
C28 C25 H25 99.4 . . ?
C28 C25 H25 99.4 22 . ?
Si1 C25 H25 99.4 . . ?
C27 C26 C29 109.2(17) . . ?
C27 C26 Si1 108.9(14) . . ?
C29 C26 Si1 108.6(13) . . ?
C27 C26 H26A 110.0 . . ?
C29 C26 H26A 110.0 . . ?
Si1 C26 H26A 110.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C30 C35 113.0(18) . . ?
C36 C30 Si2 112.2(16) . . ?
C35 C30 Si2 111.3(15) . . ?
C36 C30 H30A 106.6 . . ?
C35 C30 H30A 106.6 . . ?
Si2 C30 H30A 106.6 . . ?
C41 C31 C40 112.8(18) . . ?
C41 C31 Si2 111.2(15) . . ?
C40 C31 Si2 110.7(15) . . ?
C41 C31 H31A 107.3 . . ?
C40 C31 H31A 107.3 . . ?
Si2 C31 H31A 107.3 . . ?
C37 C32 C38 113.0(18) . . ?
C37 C32 Si2 116.5(16) . . ?
C38 C32 Si2 112.5(15) . . ?
C37 C32 H32A 104.4 . . ?
C38 C32 H32A 104.4 . . ?
Si2 C32 H32A 104.4 . . ?
C43 C33 C44 118.0(17) . . ?
C43 C33 Si3 115.6(13) . . ?
C44 C33 Si3 115.6(14) . . ?
C43 C33 H33A 101.1 . . ?
C44 C33 H33A 101.1 . . ?
Si3 C33 H33A 101.1 . . ?
C42 C34 C42 114(2) . 23 ?
C42 C34 Si3 111.6(13) . . ?
C42 C34 Si3 111.6(13) 23 . ?
C42 C34 H34A 106.4 . . ?
C42 C34 H34A 106.4 23 . ?
Si3 C34 H34A 106.4 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33 C43 H43A 109.5 . . ?
C33 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C33 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C44 H44A 109.5 . . ?
C33 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C33 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        12.29
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         5.800
_refine_diff_density_min         -4.562
_refine_diff_density_rms         0.682