# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

#######################################################################
#
# 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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# Bona fide researchers may freely download Mercury and enCIFer
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data_CuBTB
_database_code_depnum_ccdc_archive 'CCDC 708312'
_publ_requested_journal          'Chemical Communication'
loop_
_publ_author_name
K.Walton
F.Li
B.Mu

data_KSU1
_database_code_depnum_ccdc_archive 'CCDC 708312'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C456H308Cu16O142
_chemical_formula_sum            'C456 H308 Cu16 O142'
_chemical_formula_weight         9075.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           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                   28.0524(17)
_cell_length_b                   14.8658(9)
_cell_length_c                   28.7818(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12002.6(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12040
_cell_measurement_theta_min      1.41
_cell_measurement_theta_max      26.000

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4608
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'G.M. Sheldrick, (2007). SADABS. Version 2007/2. Bruker AXS Inc.'
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.850

_exptl_special_details           
;
empirical from equivalent reflections (XEMP in
SHELXTL; Siemens,1994)
;

_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  
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            104053
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12040
_reflns_number_gt                7643
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Bruker SMART APEX CCD)'
_computing_cell_refinement       'CrystalClear (Bruker SMART APEX CCD)'
_computing_data_reduction        'CrystalClear (Bruker SMART APEX CCD)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_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^)+(0.1860P)^2^+19.4858P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12040
_refine_ls_number_parameters     733
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      2.768
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.0002

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 0.28350(10) 0.66903(19) 0.7500 0.0210(7) Uani 1 2 d S . .
O1 O 0.3650(4) 0.7810(8) 0.7980(4) 0.031(3) Uani 1 1 d . . .
C1 C 0.3584(6) 0.7051(12) 0.8156(6) 0.028(4) Uani 1 1 d . . .
Cu2 Cu 0.32219(10) 0.82713(18) 0.7500 0.0204(7) Uani 1 2 d S . .
O2 O 0.3300(5) 0.6466(9) 0.7996(5) 0.039(3) Uani 1 1 d . . .
C2 C 0.3855(6) 0.6819(12) 0.8588(6) 0.028(4) Uani 1 1 d . . .
Cu3 Cu 0.26863(10) 1.31085(19) 1.2500 0.0231(8) Uani 1 2 d S . .
O3 O 0.2411(5) 0.7168(8) 0.7981(4) 0.034(3) Uani 1 1 d . . .
C3 C 0.3716(7) 0.6094(14) 0.8856(7) 0.041(5) Uani 1 1 d . . .
H3 H 0.3467 0.5711 0.8752 0.049 Uiso 1 1 calc R . .
Cu4 Cu 0.33567(10) 1.18831(19) 1.2500 0.0232(8) Uani 1 2 d S . .
O4 O 0.2757(4) 0.8519(8) 0.7992(4) 0.030(3) Uani 1 1 d . . .
C4 C 0.3942(7) 0.5919(14) 0.9281(7) 0.039(5) Uani 1 1 d . . .
H4 H 0.3834 0.5436 0.9471 0.047 Uiso 1 1 calc R . .
O5 O 0.3649(5) 0.2657(9) 1.2027(4) 0.037(3) Uani 1 1 d . . .
C5 C 0.4323(6) 0.6447(11) 0.9428(5) 0.024(4) Uani 1 1 d . . .
O6 O 0.3083(6) 0.3690(11) 1.2028(7) 0.037(7) Uani 1 1 d . . .
C6 C 0.4463(6) 0.7163(11) 0.9152(5) 0.024(4) Uani 1 1 d . . .
H6 H 0.4722 0.7530 0.9247 0.029 Uiso 1 1 calc R . .
O7 O 0.2403(5) 1.2354(10) 1.2032(5) 0.023(4) Uani 1 1 d . . .
C7 C 0.4227(6) 0.7355(11) 0.8734(5) 0.025(4) Uani 1 1 d . . .
H7 H 0.4324 0.7854 0.8550 0.031 Uiso 1 1 calc R . .
O8 O 0.2954(5) 1.1308(9) 1.2034(6) 0.023(4) Uani 1 1 d . . .
C8 C 0.4573(6) 0.6247(11) 0.9870(5) 0.023(4) Uani 1 1 d . . .
O9 O 0.7562(5) 0.6167(11) 1.0023(5) 0.049(4) Uani 1 1 d . . .
H1 H 0.79025 0.616712 1.00235 0.050 Uiso 1 1 calc R . .
C9 C 0.4334(6) 0.5841(11) 1.0242(6) 0.025(4) Uani 1 1 d . . .
H24 H 0.4001 0.5734 1.0219 0.031 Uiso 1 1 calc R . .
O10 O 0.7554(6) 0.7116(11) 1.0625(6) 0.059(4) Uani 1 1 d . . .
C10 C 0.4574(6) 0.5590(11) 1.0644(6) 0.026(4) Uani 1 1 d . . .
O11 O 0.3518(6) 0.9637(12) 0.7500 0.033(4) Uani 1 2 d S . .
C11 C 0.5058(6) 0.5758(12) 1.0685(6) 0.027(4) Uani 1 1 d . . .
H11 H 0.5223 0.5584 1.0959 0.032 Uiso 1 1 calc R . .
O12 O 0.2552(7) 0.5363(12) 0.7500 0.036(4) Uani 1 2 d S . .
C12 C 0.5306(6) 0.6185(11) 1.0321(5) 0.024(4) Uani 1 1 d . . .
O13 O -0.1544(6) 0.8560(16) 1.0161(10) 0.048(10) Uani 1 1 d . . .
C13 C 0.5053(6) 0.6413(12) 0.9921(5) 0.025(4) Uani 1 1 d . . .
H13 H 0.5220 0.6695 0.9673 0.030 Uiso 1 1 calc R . .
O14 O -0.1433(8) 0.826(4) 1.0915(15) 0.048 Uani 1 1 d . . .
H2 H -0.17642 0.8264 1.1001 0.0501 Uiso 1 1 calc R . .
C14 C 0.4306(6) 0.5075(12) 1.1004(6) 0.024(4) Uani 1 1 d . . .
O15 O 0.2088(9) 1.3984(15) 1.2500 0.023(6) Uani 1 2 d S . .
C15 C 0.3830(6) 0.5275(12) 1.1100(6) 0.031(4) Uani 1 1 d . . .
H15 H 0.3686 0.5792 1.0965 0.037 Uiso 1 1 calc R . .
O16 O 0.3909(10) 1.095(2) 1.2500 0.0302(3) Uani 1 2 d S . .
C16 C 0.3568(6) 0.4732(12) 1.1388(6) 0.031(4) Uani 1 1 d . . .
H16 H 0.3246 0.4879 1.1453 0.037 Uiso 1 1 calc R . .
O17 O 0.4753(14) 0.315(3) 0.7148(13) 0.077(11) Uani 0.50 1 d P . .
H17 H 0.5006 0.3448 0.7144 0.093 Uiso 0.50 1 calc PR . .
C17 C 0.3768(6) 0.3968(12) 1.1586(5) 0.027(4) Uani 1 1 d . . .
C18 C 0.4242(6) 0.3770(12) 1.1508(5) 0.028(4) Uani 1 1 d . . .
H18 H 0.4383 0.3258 1.1649 0.034 Uiso 1 1 calc R . .
C19 C 0.4514(6) 0.4330(12) 1.1218(6) 0.029(4) Uani 1 1 d . . .
H19 H 0.4842 0.4201 1.1168 0.034 Uiso 1 1 calc R . .
C20 C 0.3478(7) 0.3391(12) 1.1900(6) 0.029(4) Uani 1 1 d . . .
C21 C 0.5830(6) 0.6347(12) 1.0349(5) 0.027(4) Uani 1 1 d . . .
C22 C 0.6066(7) 0.6575(13) 1.0768(6) 0.033(4) Uani 1 1 d . . .
H22 H 0.5888 0.6658 1.1046 0.040 Uiso 1 1 calc R . .
C23 C 0.6553(7) 0.6676(13) 1.0771(6) 0.038(5) Uani 1 1 d . . .
H23 H 0.6709 0.6858 1.1049 0.046 Uiso 1 1 calc R . .
C24 C 0.6823(7) 0.6518(13) 1.0374(6) 0.034(4) Uani 1 1 d . . .
C25 C 0.6592(6) 0.6296(12) 0.9954(6) 0.029(4) Uani 1 1 d . . .
H25 H 0.6773 0.6192 0.9680 0.035 Uiso 1 1 calc R . .
C26 C 0.6104(6) 0.6230(11) 0.9945(6) 0.029(4) Uani 1 1 d . . .
H26 H 0.5948 0.6103 0.9660 0.035 Uiso 1 1 calc R . .
C27 C 0.7352(7) 0.6636(14) 1.0366(7) 0.039(5) Uani 1 1 d . . .
C28 C 0.2472(6) 0.7933(12) 0.8144(6) 0.027(4) Uani 1 1 d . . .
C29 C 0.2183(6) 0.8193(12) 0.8566(6) 0.026(4) Uani 1 1 d . . .
C30 C 0.1864(6) 0.7592(12) 0.8760(6) 0.028(4) Uani 1 1 d . . .
H30 H 0.1813 0.7023 0.8618 0.033 Uiso 1 1 calc R . .
C31 C 0.1617(6) 0.7815(12) 0.9162(6) 0.029(4) Uani 1 1 d . . .
H31 H 0.1395 0.7402 0.9291 0.035 Uiso 1 1 calc R . .
C32 C 0.1693(6) 0.8640(12) 0.9377(5) 0.027(4) Uani 1 1 d . . .
C33 C 0.2017(7) 0.9250(12) 0.9178(6) 0.033(4) Uani 1 1 d . . .
H33 H 0.2070 0.9818 0.9321 0.040 Uiso 1 1 calc R . .
C34 C 0.2257(7) 0.9025(13) 0.8777(6) 0.035(4) Uani 1 1 d . . .
H34 H 0.2474 0.9440 0.8643 0.042 Uiso 1 1 calc R . .
C35 C 0.1446(6) 0.8869(12) 0.9818(5) 0.026(4) Uani 1 1 d . . .
C36 C 0.0971(6) 0.8669(12) 0.9885(5) 0.026(4) Uani 1 1 d . . .
H36 H 0.0801 0.8359 0.9649 0.031 Uiso 1 1 calc R . .
C37 C 0.0732(6) 0.8914(12) 1.0296(6) 0.028(4) Uani 1 1 d . . .
C38 C 0.0984(6) 0.9355(11) 1.0644(6) 0.026(4) Uani 1 1 d . . .
H38 H 0.0826 0.9522 1.0923 0.031 Uiso 1 1 calc R . .
C39 C 0.1471(6) 0.9556(12) 1.0586(5) 0.028(4) Uani 1 1 d . . .
C40 C 0.1696(6) 0.9313(12) 1.0171(6) 0.029(4) Uani 1 1 d . . .
H40 H 0.2023 0.9451 1.0128 0.035 Uiso 1 1 calc R . .
C41 C 0.0216(6) 0.8737(12) 1.0351(6) 0.030(4) Uani 1 1 d . . .
C42 C -0.0088(6) 0.8833(12) 0.9968(7) 0.032(4) Uani 1 1 d . . .
H42 H 0.0039 0.8979 0.9672 0.038 Uiso 1 1 calc R . .
C43 C -0.0572(7) 0.8714(14) 1.0024(8) 0.029(5) Uani 1 1 d . . .
H43 H -0.0776 0.8785 0.9763 0.056 Uiso 1 1 calc R . .
C44 C -0.0767(8) 0.849(2) 1.0450(10) 0.0304(9) Uani 1 1 d . . .
C45 C -0.0464(9) 0.836(2) 1.0824(10) 0.030(4) Uani 1 1 d . . .
H45 H -0.0589 0.8202 1.1120 0.075 Uiso 1 1 calc R . .
C46 C 0.0018(8) 0.8468(18) 1.0764(8) 0.029(6) Uani 1 1 d . . .
H46 H 0.0223 0.8349 1.1019 0.065 Uiso 1 1 calc R . .
C47 C -0.1287(10) 0.842(3) 1.0488(16) 0.048(1) Uani 1 1 d . . .
C48 C 0.2566(6) 1.1613(11) 1.1899(5) 0.024(4) Uani 1 1 d . . .
C49 C 0.2272(6) 1.1071(12) 1.1575(5) 0.028(4) Uani 1 1 d . . .
C50 C 0.2471(7) 1.0309(12) 1.1367(6) 0.030(4) Uani 1 1 d . . .
H50 H 0.2786 1.0130 1.1443 0.036 Uiso 1 1 calc R . .
C51 C 0.2208(6) 0.9816(12) 1.1052(6) 0.030(4) Uani 1 1 d . . .
H51 H 0.2347 0.9304 1.0908 0.036 Uiso 1 1 calc R . .
C52 C 0.1742(7) 1.0056(12) 1.0940(5) 0.030(4) Uani 1 1 d . . .
C53 C 0.1548(7) 1.0804(13) 1.1160(6) 0.033(4) Uani 1 1 d . . .
H53 H 0.1228 1.0974 1.1096 0.040 Uiso 1 1 calc R . .
C54 C 0.1813(6) 1.1304(13) 1.1472(6) 0.032(4) Uani 1 1 d . . .
H54 H 0.1674 1.1816 1.1616 0.039 Uiso 1 1 calc R . .
C55 C 0.179(7) 1.476(14) 1.2500 0.032(4) Uani 1 2 d SU . .
H55 H 0.1585 1.48656 1.2184 0.04 Uiso 1 1 calc PR . .
C56 C 0.169(3) 1.577(5) 1.2500 0.032(4) Uani 1 2 d S . .
H56A H 0.1985 1.577 1.2316 0.036 Uiso 0.50 1 calc PR . .
H56B H 0.1402 1.577 1.2316 0.036 Uiso 0.50 1 calc PR . .
C57 C 0.402(2) 1.022(3) 1.2500 0.032(2) Uani 1 2 d S . .
C58 C 0.4526 1.0415 1.2670 0.032(5) Uani 0.50 1 d P . .
H58 H 0.4535 1.0779 1.3019 0.05 Uiso 0.50 1 calc PR . .
C59 C 0.5176(19) 0.181(4) 0.7500 0.025(4) Uani 1 2 d S . .
H59A H 0.5095 0.1307 0.7295 0.06 Uiso 0.50 1 calc PR . .
H59B H 0.5226 0.1585 0.7816 0.06 Uiso 0.50 1 calc PR . .
H59C H 0.5468 0.2101 0.7389 0.06 Uiso 0.50 1 calc PR . .
C60 C 0.4785(19) 0.246(3) 0.7500 0.025(3) Uani 1 2 d S . .
O1W O 0.2351(6) 0.3625(11) 1.3830(5) 0.054(4) Uiso 1.0 2 d SP . .
H1W H 0.2685(6) 0.3625(11) 1.3830(5) 0.054(4) Uiso 1.0 1 d P . .
O2W O 0.5546(15) 0.413(3) 0.7156(15) 0.088(12) Uani 0.50 1 d P . .
O3W O 0.3039(18) 0.624(4) 1.0233(19) 0.116(16) Uiso 0.50 1 d P . .
O4W O 0.300(3) 0.768(6) 0.934(3) 0.10(3) Uiso 0.50 1 d P . .
O5W O -0.107(4) 0.729(8) 1.2500 0.055(1) Uiso 0.50 2 d SP . .
H5W H -0.107(4) 0.729(8) 1.2169 0.055(1) Uiso 0.50 1 d P . .
O6W O -0.1300(17) 0.878(3) 1.1686(12) 0.099(14) Uiso 0.50 1 d SP . .
H6W H -0.09585 0.908(3) 1.1686(12) 0.10(1) Uiso 0.50 1 d P . .

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 0.0258(16) 0.0256(15) 0.0116(13) 0.000 0.000 -0.0004(11)
O1 0.036(7) 0.035(7) 0.021(6) 0.005(5) -0.007(5) -0.002(5)
C1 0.027(9) 0.035(10) 0.022(8) 0.000(7) -0.002(7) -0.001(7)
Cu2 0.0244(16) 0.0255(15) 0.0111(13) 0.000 0.000 -0.0008(11)
O2 0.043(8) 0.036(7) 0.038(7) 0.008(6) -0.020(6) -0.005(6)
C2 0.029(9) 0.035(10) 0.020(8) 0.007(7) -0.005(7) 0.004(8)
Cu3 0.0245(16) 0.0249(16) 0.0198(15) 0.000 0.000 -0.0014(12)
O3 0.046(8) 0.034(7) 0.020(6) -0.005(5) 0.010(6) -0.005(6)
C3 0.034(11) 0.051(12) 0.039(11) 0.016(9) -0.017(9) -0.013(9)
Cu4 0.0224(16) 0.0264(16) 0.0208(15) 0.000 0.000 -0.0011(12)
O4 0.035(7) 0.035(7) 0.020(6) -0.001(5) 0.009(5) -0.004(5)
C4 0.043(11) 0.044(11) 0.031(10) 0.019(9) -0.010(9) -0.009(9)
O5 0.041(7) 0.037(7) 0.034(7) 0.014(6) 0.014(6) 0.008(6)
C5 0.026(9) 0.031(9) 0.016(8) 0.002(7) 0.001(7) 0.007(7)
O6 0.041(7) 0.037(7) 0.034(7) 0.014(6) 0.014(6) 0.008(6)
C6 0.024(9) 0.029(9) 0.018(8) 0.000(7) 0.000(6) 0.001(7)
O7 0.0224(16) 0.0264(16) 0.0208(15) 0.000 0.000 -0.0010
C7 0.032(9) 0.027(9) 0.017(8) 0.003(7) 0.001(7) 0.002(7)
O8 0.0224(15) 0.0264(15) 0.0208(13) 0.000 0.000 -0.0010(11)
C8 0.026(9) 0.028(9) 0.016(8) 0.005(6) -0.001(6) 0.009(7)
O9 0.032(8) 0.067(10) 0.048(9) 0.016(8) 0.001(7) -0.001(7)
C9 0.024(9) 0.032(9) 0.021(8) 0.001(7) 0.001(7) 0.005(7)
O10 0.057(10) 0.065(11) 0.056(10) 0.018(8) -0.023(8) -0.016(8)
C10 0.031(9) 0.027(9) 0.020(8) 0.005(7) 0.005(7) 0.005(7)
O11 0.039(10) 0.029(9) 0.033(10) 0.000 0.000 -0.004(8)
C11 0.031(10) 0.032(10) 0.017(8) 0.001(7) 0.002(7) 0.008(7)
O12 0.057(12) 0.029(9) 0.023(9) 0.000 0.000 -0.006(9)
C12 0.028(9) 0.031(9) 0.014(8) 0.001(7) 0.001(7) 0.008(7)
O13 0.041(12) 0.045(11) 0.056(13) 0.019(9) -0.011(9) -0.0001
C13 0.031(9) 0.031(9) 0.013(8) 0.005(7) 0.005(7) 0.005(7)
O14 0.041(12) 0.045(12) 0.056(14) 0.019(10) -0.011(10) -0.005(9)
C14 0.026(9) 0.031(9) 0.016(8) 0.002(7) 0.001(7) 0.007(7)
O15 0.0245(16) 0.0249(16) 0.0198(15) 0.000 0.000 -0.0014(11)
C15 0.032(10) 0.037(10) 0.023(9) 0.003(8) 0.003(7) 0.006(8)
O16 0.035(7) 0.035(7) 0.020(6) -0.001(5) 0.009(5) -0.004(5)
C16 0.023(9) 0.039(10) 0.029(9) 0.002(8) 0.004(7) 0.003(8)
O17 0.08(3) 0.09(3) 0.06(2) 0.00(2) 0.02(2) 0.00(2)
C17 0.032(10) 0.033(9) 0.017(8) -0.003(7) 0.002(7) -0.004(8)
C18 0.040(10) 0.033(10) 0.012(8) 0.000(7) 0.001(7) 0.005(8)
C19 0.030(9) 0.037(10) 0.019(8) 0.005(7) 0.005(7) 0.003(8)
C20 0.034(10) 0.032(10) 0.021(8) -0.004(7) 0.000(7) -0.009(8)
C21 0.038(10) 0.030(9) 0.013(8) 0.003(7) -0.001(7) 0.006(8)
C22 0.038(11) 0.041(11) 0.021(9) 0.008(8) -0.004(8) 0.005(8)
C23 0.050(12) 0.039(11) 0.026(10) 0.007(8) -0.019(9) -0.001(9)
C24 0.037(11) 0.037(10) 0.027(10) 0.016(8) -0.005(8) 0.002(8)
C25 0.028(9) 0.036(10) 0.023(9) 0.006(7) -0.001(7) 0.005(7)
C26 0.040(10) 0.031(9) 0.016(8) 0.006(7) 0.003(7) 0.002(8)
C27 0.042(12) 0.042(12) 0.033(11) 0.017(9) -0.018(9) -0.007(9)
C28 0.025(9) 0.042(11) 0.015(8) 0.001(7) 0.001(7) 0.003(8)
C29 0.030(9) 0.032(9) 0.014(8) -0.002(7) 0.004(7) -0.003(7)
C30 0.035(10) 0.029(9) 0.018(8) 0.000(7) 0.004(7) -0.001(8)
C31 0.035(10) 0.032(9) 0.019(8) 0.001(7) 0.005(7) -0.007(8)
C32 0.028(9) 0.039(10) 0.015(8) -0.003(7) 0.001(7) -0.004(7)
C33 0.047(11) 0.031(10) 0.022(9) -0.011(7) 0.006(8) -0.009(8)
C34 0.041(11) 0.036(10) 0.028(10) -0.001(8) 0.013(8) -0.011(8)
C35 0.032(10) 0.033(9) 0.012(7) -0.003(7) 0.001(7) -0.002(7)
C36 0.034(10) 0.033(9) 0.011(8) -0.004(7) -0.002(7) -0.003(7)
C37 0.033(10) 0.030(9) 0.020(8) -0.003(7) 0.001(7) 0.005(8)
C38 0.026(9) 0.035(10) 0.016(8) -0.006(7) 0.003(7) 0.004(7)
C39 0.040(10) 0.028(9) 0.016(8) -0.005(7) -0.001(7) 0.004(8)
C40 0.028(9) 0.039(10) 0.021(9) -0.002(7) 0.002(7) -0.004(8)
C41 0.032(10) 0.030(9) 0.030(10) 0.002(7) 0.004(8) 0.004(7)
C42 0.028(9) 0.033(10) 0.034(10) 0.000(8) -0.006(8) 0.003(8)
C43 0.028(9) 0.039(10) 0.021(9) -0.002(7) 0.002(7) -0.004(8)
C44 0.032(10) 0.030(9) 0.030(10) 0.002(7) 0.004(8) 0.004(7)
C45 0.034(10) 0.033(10) 0.023(9) -0.006(7) 0.003(7) 0.000(8)
C46 0.028(9) 0.039(10) 0.021(9) -0.002(7) 0.002(7) -0.004(8)
C47 0.041(12) 0.045(12) 0.056(14) 0.019(10) -0.011(10) -0.005(9)
C48 0.030(9) 0.026(9) 0.016(8) 0.000(7) 0.001(7) -0.004(7)
C49 0.035(10) 0.036(10) 0.012(8) -0.001(7) 0.000(7) -0.002(8)
C50 0.038(10) 0.035(10) 0.017(8) -0.007(7) 0.000(7) 0.001(8)
C51 0.034(10) 0.033(10) 0.023(9) -0.006(7) 0.003(7) 0.000(8)
C52 0.035(10) 0.041(10) 0.013(8) -0.002(7) -0.001(7) -0.003(8)
C53 0.032(10) 0.046(11) 0.021(9) -0.009(8) -0.004(7) 0.005(8)
C54 0.036(10) 0.038(10) 0.022(9) -0.010(8) -0.003(7) 0.002(8)
C55 0.036(10) 0.038(10) 0.022(9) 0.000 0.000 0.000(3)
C56 0.036(10) 0.038(10) 0.022(9) 0.000 0.000 -0.000(9)
C57 0.036(10) 0.038(10) 0.022(9) 0.000 0.000 -0.000(9)
C58 0.036(10) 0.038(10) 0.022(9) 0.000 0.000 -0.000(9)
C59 0.024(9) 0.032(9) 0.021(8) 0.001(7) 0.001(7) 0.005(7)
C60 0.024(9) 0.032(9) 0.021(8) 0.001(7) 0.001(7) 0.005(7)
O2W 0.08(3) 0.10(3) 0.08(3) 0.00(2) -0.01(2) 0.00(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 O3 1.960(12) . ?
Cu1 O3 1.960(12) 6_557 ?
Cu1 O2 1.961(12) 6_557 ?
Cu1 O2 1.961(12) . ?
Cu1 O12 2.126(18) . ?
Cu1 Cu2 2.589(4) . ?
O1 C1 1.25(2) . ?
O1 Cu2 1.954(11) . ?
C1 O2 1.27(2) . ?
C1 C2 1.50(2) . ?
Cu2 O1 1.954(12) 6_557 ?
Cu2 O4 1.959(12) . ?
Cu2 O4 1.959(12) 6_557 ?
Cu2 O11 2.194(17) . ?
C2 C7 1.38(2) . ?
C2 C3 1.38(3) . ?
Cu3 O7 1.925(13) . ?
Cu3 O7 1.925(13) 6_558 ?
Cu3 O6 1.957(15) 6_568 ?
Cu3 O6 1.957(15) 1_565 ?
Cu3 O15 2.12(2) . ?
Cu3 Cu4 2.618(4) . ?
O3 C28 1.24(2) . ?
C3 C4 1.40(2) . ?
Cu4 O8 1.950(13) . ?
Cu4 O8 1.950(13) 6_558 ?
Cu4 O5 1.961(12) 6_568 ?
Cu4 O5 1.961(12) 1_565 ?
Cu4 O16 2.08(3) . ?
O4 C28 1.26(2) . ?
C4 C5 1.39(3) . ?
O5 C20 1.25(2) . ?
O5 Cu4 1.961(12) 1_545 ?
C5 C6 1.39(2) . ?
C5 C8 1.48(2) . ?
O6 C20 1.25(2) . ?
O6 Cu3 1.957(15) 1_545 ?
C6 C7 1.40(2) . ?
O7 C48 1.25(2) . ?
O8 C48 1.24(2) . ?
C8 C13 1.38(2) . ?
C8 C9 1.40(2) . ?
O9 C27 1.34(3) . ?
C9 C10 1.39(2) . ?
O10 C27 1.18(2) . ?
C10 C11 1.39(2) . ?
C10 C14 1.49(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.39(2) . ?
C12 C21 1.49(2) . ?
O13 C47 1.20(4) . ?
O14 C47 1.32(5) . ?
C14 C19 1.40(2) . ?
C14 C15 1.40(2) . ?
O15 C56 2.88(8) . ?
C15 C16 1.37(2) . ?
O16 C57 1.12(5) . ?
C16 C17 1.39(2) . ?
O17 C60 1.44(5) . ?
C17 C18 1.38(2) . ?
C17 C20 1.49(2) . ?
C18 C19 1.40(2) . ?
C21 C26 1.40(2) . ?
C21 C22 1.42(2) . ?
C22 C23 1.38(3) . ?
C23 C24 1.39(3) . ?
C24 C25 1.41(2) . ?
C24 C27 1.50(3) . ?
C25 C26 1.37(2) . ?
C28 C29 1.51(2) . ?
C29 C30 1.38(2) . ?
C29 C34 1.39(2) . ?
C30 C31 1.39(2) . ?
C31 C32 1.39(2) . ?
C32 C33 1.40(2) . ?
C32 C35 1.49(2) . ?
C33 C34 1.38(2) . ?
C35 C36 1.38(2) . ?
C35 C40 1.40(2) . ?
C36 C37 1.41(2) . ?
C37 C38 1.39(2) . ?
C37 C41 1.48(3) . ?
C38 C39 1.41(2) . ?
C39 C40 1.40(2) . ?
C39 C52 1.47(2) . ?
C41 C46 1.37(3) . ?
C41 C42 1.40(3) . ?
C42 C43 1.38(3) . ?
C43 C44 1.38(3) . ?
C44 C45 1.39(4) . ?
C44 C47 1.47(4) . ?
C45 C46 1.37(3) . ?
C48 C49 1.48(2) . ?
C49 C54 1.37(3) . ?
C49 C50 1.40(2) . ?
C50 C51 1.38(2) . ?
C51 C52 1.39(3) . ?
C52 C53 1.39(2) . ?
C53 C54 1.38(2) . ?
C55 C56 1.5(2) . ?
C57 C58 1.52(9) 6_558 ?
C57 C58 1.52(9) . ?
C59 C60 1.46(6) . ?
C60 O17 1.44(5) 6_557 ?
O3W O4W 2.03(11) 3_567 ?
O4W O4W 3.84(12) 3_567 ?
O4W O3W 2.03(10) 3_567 ?

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
O3 Cu1 O3 90.0(8) . 6_557 ?
O3 Cu1 O2 168.4(5) . 6_557 ?
O3 Cu1 O2 87.2(6) 6_557 6_557 ?
O3 Cu1 O2 87.2(6) . . ?
O3 Cu1 O2 168.4(5) 6_557 . ?
O2 Cu1 O2 93.3(9) 6_557 . ?
O3 Cu1 O12 96.3(5) . . ?
O3 Cu1 O12 96.3(5) 6_557 . ?
O2 Cu1 O12 95.2(5) 6_557 . ?
O2 Cu1 O12 95.2(5) . . ?
O3 Cu1 Cu2 85.7(4) . . ?
O3 Cu1 Cu2 85.7(4) 6_557 . ?
O2 Cu1 Cu2 82.9(4) 6_557 . ?
O2 Cu1 Cu2 82.9(4) . . ?
O12 Cu1 Cu2 177.1(5) . . ?
C1 O1 Cu2 120.8(11) . . ?
O1 C1 O2 124.4(16) . . ?
O1 C1 C2 118.0(15) . . ?
O2 C1 C2 117.6(16) . . ?
O1 Cu2 O1 90.0(7) . 6_557 ?
O1 Cu2 O4 87.9(5) . . ?
O1 Cu2 O4 170.2(5) 6_557 . ?
O1 Cu2 O4 170.2(5) . 6_557 ?
O1 Cu2 O4 87.9(5) 6_557 6_557 ?
O4 Cu2 O4 92.5(7) . 6_557 ?
O1 Cu2 O11 95.3(5) . . ?
O1 Cu2 O11 95.3(5) 6_557 . ?
O4 Cu2 O11 94.5(5) . . ?
O4 Cu2 O11 94.5(5) 6_557 . ?
O1 Cu2 Cu1 86.5(4) . . ?
O1 Cu2 Cu1 86.5(4) 6_557 . ?
O4 Cu2 Cu1 83.8(4) . . ?
O4 Cu2 Cu1 83.8(4) 6_557 . ?
O11 Cu2 Cu1 177.5(5) . . ?
C1 O2 Cu1 124.5(12) . . ?
C7 C2 C3 119.6(15) . . ?
C7 C2 C1 120.2(15) . . ?
C3 C2 C1 120.0(16) . . ?
O7 Cu3 O7 88.9(10) . 6_558 ?
O7 Cu3 O6 168.0(6) . 6_568 ?
O7 Cu3 O6 90.4(9) 6_558 6_568 ?
O7 Cu3 O6 90.4(9) . 1_565 ?
O7 Cu3 O6 168.0(6) 6_558 1_565 ?
O6 Cu3 O6 87.9(14) 6_568 1_565 ?
O7 Cu3 O15 91.8(6) . . ?
O7 Cu3 O15 91.8(6) 6_558 . ?
O6 Cu3 O15 100.3(7) 6_568 . ?
O6 Cu3 O15 100.3(7) 1_565 . ?
O7 Cu3 Cu4 83.7(4) . . ?
O7 Cu3 Cu4 83.7(4) 6_558 . ?
O6 Cu3 Cu4 84.2(5) 6_568 . ?
O6 Cu3 Cu4 84.2(5) 1_565 . ?
O15 Cu3 Cu4 173.7(7) . . ?
C28 O3 Cu1 121.0(11) . . ?
C2 C3 C4 120.3(17) . . ?
O8 Cu4 O8 86.9(11) . 6_558 ?
O8 Cu4 O5 167.4(6) . 6_568 ?
O8 Cu4 O5 91.3(7) 6_558 6_568 ?
O8 Cu4 O5 91.3(7) . 1_565 ?
O8 Cu4 O5 167.4(6) 6_558 1_565 ?
O5 Cu4 O5 87.8(8) 6_568 1_565 ?
O8 Cu4 O16 98.0(8) . . ?
O8 Cu4 O16 98.0(8) 6_558 . ?
O5 Cu4 O16 94.6(8) 6_568 . ?
O5 Cu4 O16 94.6(8) 1_565 . ?
O8 Cu4 Cu3 83.6(4) . . ?
O8 Cu4 Cu3 83.6(4) 6_558 . ?
O5 Cu4 Cu3 83.8(4) 6_568 . ?
O5 Cu4 Cu3 83.8(4) 1_565 . ?
O16 Cu4 Cu3 177.8(10) . . ?
C28 O4 Cu2 122.9(11) . . ?
C5 C4 C3 120.5(17) . . ?
C20 O5 Cu4 123.8(11) . 1_545 ?
C6 C5 C4 118.4(15) . . ?
C6 C5 C8 120.9(15) . . ?
C4 C5 C8 120.7(15) . . ?
C20 O6 Cu3 123.5(13) . 1_545 ?
C5 C6 C7 121.1(16) . . ?
C48 O7 Cu3 125.1(12) . . ?
C2 C7 C6 120.0(15) . . ?
C48 O8 Cu4 124.3(12) . . ?
C13 C8 C9 117.5(14) . . ?
C13 C8 C5 121.2(14) . . ?
C9 C8 C5 121.1(15) . . ?
C10 C9 C8 121.4(16) . . ?
C11 C10 C9 119.9(15) . . ?
C11 C10 C14 121.8(15) . . ?
C9 C10 C14 118.1(16) . . ?
C10 C11 C12 120.1(15) . . ?
C13 C12 C11 118.3(16) . . ?
C13 C12 C21 120.3(14) . . ?
C11 C12 C21 121.3(14) . . ?
C8 C13 C12 122.8(15) . . ?
C19 C14 C15 118.8(16) . . ?
C19 C14 C10 120.2(15) . . ?
C15 C14 C10 120.7(15) . . ?
C56 O15 Cu3 151(2) . . ?
C16 C15 C14 120.4(17) . . ?
C57 O16 Cu4 148(4) . . ?
C15 C16 C17 120.9(16) . . ?
C18 C17 C16 119.8(16) . . ?
C18 C17 C20 120.2(16) . . ?
C16 C17 C20 119.9(16) . . ?
C17 C18 C19 119.6(16) . . ?
C14 C19 C18 120.4(16) . . ?
O5 C20 O6 124.4(17) . . ?
O5 C20 C17 118.2(16) . . ?
O6 C20 C17 117.4(16) . . ?
C26 C21 C22 118.6(17) . . ?
C26 C21 C12 118.4(15) . . ?
C22 C21 C12 123.0(15) . . ?
C23 C22 C21 119.7(17) . . ?
C22 C23 C24 121.1(17) . . ?
C23 C24 C25 119.6(17) . . ?
C23 C24 C27 122.2(17) . . ?
C25 C24 C27 118.0(17) . . ?
C26 C25 C24 119.4(17) . . ?
C25 C26 C21 121.5(16) . . ?
O10 C27 O9 125(2) . . ?
O10 C27 C24 123(2) . . ?
O9 C27 C24 112.6(17) . . ?
O3 C28 O4 126.1(16) . . ?
O3 C28 C29 117.6(15) . . ?
O4 C28 C29 116.4(15) . . ?
C30 C29 C34 119.5(15) . . ?
C30 C29 C28 120.5(15) . . ?
C34 C29 C28 119.8(15) . . ?
C29 C30 C31 120.4(16) . . ?
C32 C31 C30 120.4(16) . . ?
C31 C32 C33 119.2(15) . . ?
C31 C32 C35 120.7(15) . . ?
C33 C32 C35 120.1(15) . . ?
C34 C33 C32 120.0(16) . . ?
C33 C34 C29 120.5(16) . . ?
C36 C35 C40 119.0(15) . . ?
C36 C35 C32 121.4(14) . . ?
C40 C35 C32 119.6(15) . . ?
C35 C36 C37 121.5(15) . . ?
C38 C37 C36 119.1(16) . . ?
C38 C37 C41 120.2(15) . . ?
C36 C37 C41 120.7(16) . . ?
C37 C38 C39 120.5(15) . . ?
C40 C39 C38 118.9(15) . . ?
C40 C39 C52 119.4(16) . . ?
C38 C39 C52 121.6(15) . . ?
C39 C40 C35 121.1(16) . . ?
C46 C41 C42 117.7(18) . . ?
C46 C41 C37 122.8(18) . . ?
C42 C41 C37 119.5(16) . . ?
C43 C42 C41 119.7(19) . . ?
C42 C43 C44 122(2) . . ?
C45 C44 C43 119(2) . . ?
C45 C44 C47 123(3) . . ?
C43 C44 C47 118(3) . . ?
C46 C45 C44 119(2) . . ?
C41 C46 C45 123(2) . . ?
O13 C47 O14 125(3) . . ?
O13 C47 C44 122(3) . . ?
O14 C47 C44 113(3) . . ?
O8 C48 O7 123.1(16) . . ?
O8 C48 C49 119.2(15) . . ?
O7 C48 C49 117.7(16) . . ?
C54 C49 C50 119.3(16) . . ?
C54 C49 C48 121.6(16) . . ?
C50 C49 C48 119.1(16) . . ?
C51 C50 C49 119.9(17) . . ?
C50 C51 C52 121.2(17) . . ?
C53 C52 C51 117.8(16) . . ?
C53 C52 C39 121.2(16) . . ?
C51 C52 C39 121.0(16) . . ?
C54 C53 C52 121.0(17) . . ?
C49 C54 C53 120.8(17) . . ?
O16 C57 C58 94.2(3) . 6_558 ?
O16 C57 C58 94.2(3) . . ?
O17 C60 O17 90(4) 6_557 . ?
O17 C60 C59 121(3) 6_557 . ?
O17 C60 C59 121(3) . . ?
O4W O4W O3W 61(9) 3_567 3_567 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.162