# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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 retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

# Attachment 'WHEELS.cif'


data_wheels
#TrackingRef 'WHEELS.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H134 Cu6 N12 O37'
_chemical_formula_weight         2069.09

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'
N N 0.0061 0.0033 '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           HEXAGONAL
_symmetry_space_group_name_H-M   P6(3)

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

_cell_length_a                   16.8745(7)
_cell_length_b                   16.8745(7)
_cell_length_c                   21.0124(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5181.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      22.91

_exptl_crystal_description       PLATE
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_T_max  0.8401
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61429
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         23.06
_reflns_number_total             4858
_reflns_number_gt                4343
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.1409P)^2^+0.2435P] 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    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0068(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         4858
_refine_ls_number_parameters     361
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.167
_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 0.34940(5) 0.07673(5) 0.63380(4) 0.0776(3) Uani 1 1 d . . .
O1 O 0.4200(4) 0.1071(3) 0.7133(3) 0.1015(15) Uani 1 1 d . . .
O2 O 0.4380(8) 0.0427(6) 0.8001(4) 0.169(4) Uani 1 1 d . . .
N2 N 0.3096(3) -0.0467(3) 0.6583(3) 0.0691(12) Uani 1 1 d . . .
O3 O 0.2653(3) 0.0161(3) 0.5580(2) 0.0809(11) Uani 1 1 d . . .
C1 C 0.4062(6) 0.0374(6) 0.7478(4) 0.101(2) Uani 1 1 d . . .
C2 C 0.3439(4) -0.0604(4) 0.7185(3) 0.0725(14) Uani 1 1 d . . .
H2A H 0.2917 -0.0948 0.7470 0.087 Uiso 1 1 calc R . .
C3 C 0.3948(7) -0.1132(7) 0.7115(4) 0.106(2) Uani 1 1 d . . .
H3A H 0.3568 -0.1645 0.6831 0.128 Uiso 1 1 calc R . .
C4 C 0.4050(11) -0.1551(10) 0.7703(6) 0.161(5) Uani 1 1 d . . .
H4A H 0.4377 -0.1867 0.7610 0.241 Uiso 1 1 calc R . .
H4B H 0.3456 -0.1977 0.7868 0.241 Uiso 1 1 calc R . .
H4C H 0.4383 -0.1082 0.8013 0.241 Uiso 1 1 calc R . .
C4' C 0.4847(8) -0.0604(11) 0.6787(6) 0.145(4) Uani 1 1 d . . .
H4'A H 0.4773 -0.0333 0.6406 0.217 Uiso 1 1 calc R . .
H4'B H 0.5073 -0.1008 0.6678 0.217 Uiso 1 1 calc R . .
H4'C H 0.5275 -0.0132 0.7064 0.217 Uiso 1 1 calc R . .
C5 C 0.2184(4) -0.0665(5) 0.5675(3) 0.0710(15) Uani 1 1 d . . .
C6 C 0.2417(4) -0.1098(4) 0.6257(3) 0.0671(14) Uani 1 1 d . . .
O4 O 0.1501(3) -0.1242(3) 0.5326(2) 0.0785(11) Uani 1 1 d . . .
O5 O 0.1943(3) -0.1942(3) 0.6365(2) 0.0726(9) Uani 1 1 d . . .
Cu2 Cu 0.25667(6) 0.33421(5) 0.58780(4) 0.0752(3) Uani 1 1 d . . .
O11 O 0.3377(4) 0.4399(4) 0.5352(3) 0.1039(16) Uani 1 1 d . . .
O21 O 0.4737(4) 0.5079(4) 0.4863(3) 0.1131(18) Uani 1 1 d . . .
N21 N 0.3418(4) 0.2955(4) 0.5663(3) 0.0757(13) Uani 1 1 d . . .
O6 O 0.2037(3) 0.2209(3) 0.6456(2) 0.0870(13) Uani 1 1 d . . .
C11 C 0.4097(5) 0.4408(5) 0.5131(4) 0.0836(17) Uani 1 1 d . . .
C21 C 0.4154(5) 0.3535(5) 0.5228(4) 0.0867(19) Uani 1 1 d . . .
H21A H 0.4741 0.3701 0.5429 0.104 Uiso 1 1 calc R . .
C31 C 0.4103(9) 0.3079(8) 0.4562(6) 0.135(4) Uani 1 1 d . . .
H31A H 0.4521 0.3601 0.4298 0.162 Uiso 1 1 calc R . .
C41 C 0.446(3) 0.252(2) 0.4522(15) 0.33(2) Uani 1 1 d . . .
H41A H 0.4380 0.2278 0.4097 0.501 Uiso 1 1 calc R . .
H41B H 0.4147 0.2018 0.4816 0.501 Uiso 1 1 calc R . .
H41C H 0.5098 0.2851 0.4625 0.501 Uiso 1 1 calc R . .
C41' C 0.3233(13) 0.2763(13) 0.4260(7) 0.197(8) Uani 1 1 d . . .
H41D H 0.3227 0.2496 0.3856 0.295 Uiso 1 1 calc R . .
H41E H 0.3132 0.3270 0.4198 0.295 Uiso 1 1 calc R . .
H41F H 0.2756 0.2313 0.4525 0.295 Uiso 1 1 calc R . .
C51 C 0.2525(4) 0.1825(4) 0.6425(3) 0.0706(14) Uani 1 1 d . . .
C61 C 0.3377(4) 0.2283(4) 0.5994(3) 0.0680(14) Uani 1 1 d . . .
O7 O 0.2359(3) 0.1115(3) 0.6710(2) 0.0849(11) Uani 1 1 d . . .
O8 O 0.3958(3) 0.2010(3) 0.6012(2) 0.0835(12) Uani 1 1 d . . .
O1W O 0.0000 0.0000 0.8238(7) 0.217(9) Uani 1 3 d S . .
O2W O 0.0563(6) 0.1648(7) 0.7405(4) 0.160(3) Uani 1 1 d . . .
O3W O 0.4071(12) 0.5619(8) 0.3773(5) 0.201(5) Uani 1 1 d . . .
N3 N 0.0885(6) 0.3368(6) 0.3538(3) 0.126(3) Uani 1 1 d D . .
C12 C 0.0102(14) 0.316(3) 0.3930(9) 0.32(2) Uani 1 1 d D . .
H12A H -0.0449 0.2769 0.3698 0.487 Uiso 1 1 calc R . .
H12B H 0.0114 0.3713 0.4045 0.487 Uiso 1 1 calc R . .
H12C H 0.0120 0.2847 0.4308 0.487 Uiso 1 1 calc R . .
C13 C 0.1786(13) 0.4055(14) 0.3893(7) 0.194(7) Uani 1 1 d . . .
H13A H 0.1783 0.3828 0.4312 0.291 Uiso 1 1 calc R . .
H13B H 0.1823 0.4640 0.3924 0.291 Uiso 1 1 calc R . .
H13C H 0.2304 0.4118 0.3661 0.291 Uiso 1 1 calc R . .
C14 C 0.0924(9) 0.3750(7) 0.2907(4) 0.167(6) Uani 1 1 d D . .
H14A H 0.0366 0.3363 0.2682 0.251 Uiso 1 1 calc R . .
H14B H 0.1431 0.3787 0.2674 0.251 Uiso 1 1 calc R . .
H14C H 0.1001 0.4351 0.2950 0.251 Uiso 1 1 calc R . .
C15 C 0.0822(9) 0.2500(7) 0.3488(4) 0.212(9) Uani 1 1 d RD . .
H15A H 0.0270 0.2086 0.3266 0.318 Uiso 1 1 d R . .
H15B H 0.0811 0.2266 0.3906 0.318 Uiso 1 1 d R . .
H15C H 0.1341 0.2561 0.3258 0.318 Uiso 1 1 d R . .
N4 N 0.0000 0.0000 0.5187(4) 0.072(2) Uani 1 3 d SD . .
C16 C 0.0000 0.0000 0.5875(6) 0.107(4) Uani 1 3 d SD . .
H16A H -0.0609 -0.0400 0.6028 0.161 Uiso 0.33 1 calc PR . .
H16B H 0.0209 0.0609 0.6028 0.161 Uiso 0.33 1 calc PR . .
H16C H 0.0400 -0.0209 0.6028 0.161 Uiso 0.33 1 calc PR . .
C17 C 0.0951(5) 0.0623(5) 0.4947(4) 0.098(2) Uani 1 1 d D . .
H17A H 0.0949 0.0622 0.4491 0.147 Uiso 1 1 calc R . .
H17B H 0.1351 0.0413 0.5099 0.147 Uiso 1 1 calc R . .
H17C H 0.1162 0.1233 0.5099 0.147 Uiso 1 1 calc R . .
N5 N 0.3333 0.6667 0.5355(4) 0.0684(19) Uani 1 3 d SD . .
C18 C 0.3333 0.6667 0.6052(10) 0.248(17) Uani 1 3 d SD . .
H18A H 0.3846 0.7224 0.6205 0.372 Uiso 0.33 1 calc PR . .
H18B H 0.3377 0.6154 0.6205 0.372 Uiso 0.33 1 calc PR . .
H18C H 0.2776 0.6623 0.6205 0.372 Uiso 0.33 1 calc PR . .
C19 C 0.2524(7) 0.5789(6) 0.5272(8) 0.146(4) Uani 1 1 d D . .
H19A H 0.2407 0.5662 0.4826 0.219 Uiso 1 1 calc R . .
H19B H 0.2013 0.5794 0.5467 0.219 Uiso 1 1 calc R . .
H19C H 0.2613 0.5325 0.5467 0.219 Uiso 1 1 calc R . .
N6 N 0.6667 0.3333 0.6799(10) 0.145(7) Uani 1 3 d SD . .
C20 C 0.5911(8) 0.3457(10) 0.6879(10) 0.189(7) Uani 1 1 d D . .
H20A H 0.5797 0.3477 0.7325 0.284 Uiso 1 1 calc R . .
H20B H 0.5383 0.2958 0.6683 0.284 Uiso 1 1 calc R . .
H20C H 0.6035 0.4022 0.6683 0.284 Uiso 1 1 calc R . .
C22 C 0.6667 0.3333 0.6049(11) 0.39(4) Uiso 1 3 d SD . .
H22A H 0.7157 0.3251 0.5897 0.581 Uiso 0.33 1 calc PR . .
H22B H 0.6749 0.3906 0.5897 0.581 Uiso 0.33 1 calc PR . .
H22C H 0.6094 0.2843 0.5897 0.581 Uiso 0.33 1 calc PR . .

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 0.0723(5) 0.0646(4) 0.0978(6) -0.0038(4) -0.0158(4) 0.0356(3)
O1 0.106(4) 0.077(3) 0.115(4) -0.023(3) -0.031(3) 0.040(3)
O2 0.231(9) 0.134(6) 0.101(4) -0.031(4) -0.076(5) 0.060(6)
N2 0.066(3) 0.069(3) 0.080(3) -0.007(2) -0.015(2) 0.040(2)
O3 0.075(3) 0.068(3) 0.095(3) 0.008(2) -0.008(2) 0.032(2)
C1 0.127(7) 0.106(6) 0.072(4) -0.015(4) -0.021(4) 0.061(5)
C2 0.076(4) 0.079(4) 0.064(3) -0.003(3) -0.006(3) 0.039(3)
C3 0.122(6) 0.114(6) 0.110(5) -0.016(5) -0.034(5) 0.079(5)
C4 0.199(13) 0.152(10) 0.160(10) -0.005(8) -0.073(10) 0.109(10)
C4' 0.112(7) 0.203(12) 0.158(9) 0.008(9) 0.011(7) 0.108(8)
C5 0.066(3) 0.091(5) 0.064(3) -0.003(3) -0.001(3) 0.045(3)
C6 0.056(3) 0.074(4) 0.080(4) -0.003(3) 0.001(3) 0.039(3)
O4 0.074(2) 0.086(3) 0.073(2) -0.002(2) -0.0119(19) 0.038(2)
O5 0.067(2) 0.065(2) 0.083(2) -0.0021(19) -0.0140(19) 0.0312(18)
Cu2 0.0745(5) 0.0707(4) 0.0894(6) 0.0054(4) 0.0130(4) 0.0429(3)
O11 0.099(3) 0.089(3) 0.137(4) 0.033(3) 0.033(3) 0.057(3)
O21 0.096(3) 0.083(3) 0.150(5) 0.021(3) 0.029(3) 0.038(3)
N21 0.073(3) 0.081(3) 0.080(3) 0.008(3) 0.014(2) 0.043(3)
O6 0.087(3) 0.083(3) 0.106(3) 0.017(2) 0.022(2) 0.054(2)
C11 0.084(4) 0.071(4) 0.092(4) 0.012(3) 0.018(3) 0.036(3)
C21 0.078(4) 0.081(4) 0.111(6) 0.015(4) 0.019(4) 0.047(3)
C31 0.132(8) 0.123(7) 0.129(8) -0.018(6) 0.055(7) 0.048(7)
C41 0.55(6) 0.25(3) 0.31(3) 0.05(2) 0.18(4) 0.28(4)
C41' 0.196(16) 0.202(15) 0.110(8) -0.049(9) 0.023(9) 0.038(12)
C51 0.070(3) 0.062(3) 0.076(3) -0.005(3) -0.005(3) 0.030(3)
C61 0.063(3) 0.056(3) 0.087(4) -0.012(3) -0.004(3) 0.032(2)
O7 0.080(3) 0.073(3) 0.101(3) 0.010(2) 0.006(2) 0.038(2)
O8 0.060(2) 0.070(2) 0.118(3) 0.010(2) 0.004(2) 0.0299(19)
O1W 0.272(15) 0.272(15) 0.107(9) 0.000 0.000 0.136(8)
O2W 0.152(6) 0.224(9) 0.130(5) 0.051(6) 0.011(5) 0.114(6)
O3W 0.327(15) 0.163(8) 0.164(8) -0.021(6) -0.018(9) 0.160(10)
N3 0.158(7) 0.123(6) 0.070(4) 0.009(3) 0.005(4) 0.051(5)
C12 0.189(18) 0.68(6) 0.127(12) 0.07(2) 0.049(12) 0.24(3)
C13 0.202(16) 0.223(17) 0.137(9) -0.022(10) -0.056(10) 0.090(14)
C14 0.208(15) 0.165(11) 0.094(6) 0.019(6) 0.026(8) 0.066(10)
C15 0.30(3) 0.151(13) 0.162(14) 0.001(9) -0.014(14) 0.099(16)
N4 0.061(3) 0.061(3) 0.094(6) 0.000 0.000 0.0303(14)
C16 0.107(6) 0.107(6) 0.107(9) 0.000 0.000 0.053(3)
C17 0.077(4) 0.089(4) 0.127(6) 0.005(4) 0.007(4) 0.041(4)
N5 0.068(3) 0.068(3) 0.070(4) 0.000 0.000 0.0339(14)
C18 0.26(3) 0.26(3) 0.22(4) 0.000 0.000 0.131(13)
C19 0.106(6) 0.090(6) 0.223(12) -0.016(7) -0.040(8) 0.035(5)
N6 0.062(4) 0.062(4) 0.31(2) 0.000 0.000 0.0312(18)
C20 0.120(9) 0.116(8) 0.33(2) -0.027(11) -0.002(12) 0.061(7)

_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 N2 1.912(5) . ?
Cu1 O8 1.959(4) . ?
Cu1 O1 1.965(5) . ?
Cu1 O3 2.036(5) . ?
Cu1 O7 2.398(5) . ?
O1 C1 1.300(10) . ?
O2 C1 1.208(10) . ?
N2 C6 1.302(8) . ?
N2 C2 1.458(8) . ?
O3 C5 1.227(8) . ?
C1 C2 1.572(10) . ?
C2 C3 1.522(10) . ?
C3 C4 1.477(14) . ?
C3 C4' 1.490(15) . ?
C5 O4 1.302(8) . ?
C5 C6 1.572(9) . ?
C6 O5 1.257(7) . ?
O4 Cu2 2.260(5) 3 ?
O5 Cu2 1.992(4) 3 ?
Cu2 N21 1.905(5) . ?
Cu2 O11 1.957(5) . ?
Cu2 O5 1.991(4) 2 ?
Cu2 O6 2.055(4) . ?
Cu2 O4 2.260(5) 2 ?
O11 C11 1.295(9) . ?
O21 C11 1.241(9) . ?
N21 C61 1.303(9) . ?
N21 C21 1.457(9) . ?
O6 C51 1.279(7) . ?
C11 C21 1.537(10) . ?
C21 C31 1.577(13) . ?
C31 C41 1.36(3) . ?
C31 C41' 1.44(2) . ?
C51 O7 1.239(7) . ?
C51 C61 1.540(9) . ?
C61 O8 1.275(7) . ?
N3 C15 1.418(12) . ?
N3 C12 1.442(12) . ?
N3 C14 1.461(11) . ?
N3 C13 1.565(18) . ?
N4 C16 1.446(13) . ?
N4 C17 1.499(7) 3 ?
N4 C17 1.499(7) 2 ?
N4 C17 1.499(7) . ?
N5 C19 1.437(9) . ?
N5 C19 1.437(8) 3_565 ?
N5 C19 1.437(9) 2_665 ?
N5 C18 1.465(19) . ?
N6 C20 1.402(10) . ?
N6 C20 1.402(10) 2_655 ?
N6 C20 1.402(10) 3_665 ?
N6 C22 1.577(18) . ?

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
N2 Cu1 O8 174.2(2) . . ?
N2 Cu1 O1 83.8(2) . . ?
O8 Cu1 O1 98.8(2) . . ?
N2 Cu1 O3 83.46(19) . . ?
O8 Cu1 O3 93.95(19) . . ?
O1 Cu1 O3 167.3(2) . . ?
N2 Cu1 O7 106.89(19) . . ?
O8 Cu1 O7 78.01(16) . . ?
O1 Cu1 O7 96.5(2) . . ?
O3 Cu1 O7 86.33(18) . . ?
C1 O1 Cu1 115.3(4) . . ?
C6 N2 C2 125.7(5) . . ?
C6 N2 Cu1 115.8(4) . . ?
C2 N2 Cu1 117.1(4) . . ?
C5 O3 Cu1 109.5(4) . . ?
O2 C1 O1 124.7(8) . . ?
O2 C1 C2 118.2(8) . . ?
O1 C1 C2 117.1(6) . . ?
N2 C2 C3 113.1(5) . . ?
N2 C2 C1 106.5(5) . . ?
C3 C2 C1 112.1(6) . . ?
C4 C3 C4' 110.2(10) . . ?
C4 C3 C2 115.7(8) . . ?
C4' C3 C2 113.5(8) . . ?
O3 C5 O4 125.8(5) . . ?
O3 C5 C6 119.1(5) . . ?
O4 C5 C6 115.1(6) . . ?
O5 C6 N2 129.2(6) . . ?
O5 C6 C5 120.2(5) . . ?
N2 C6 C5 110.5(5) . . ?
C5 O4 Cu2 106.8(4) . 3 ?
C6 O5 Cu2 114.0(4) . 3 ?
N21 Cu2 O11 82.9(2) . . ?
N21 Cu2 O5 160.5(2) . 2 ?
O11 Cu2 O5 99.2(2) . 2 ?
N21 Cu2 O6 82.7(2) . . ?
O11 Cu2 O6 164.2(2) . . ?
O5 Cu2 O6 92.31(18) 2 . ?
N21 Cu2 O4 118.1(2) . 2 ?
O11 Cu2 O4 101.6(2) . 2 ?
O5 Cu2 O4 80.64(16) 2 2 ?
O6 Cu2 O4 90.83(19) . 2 ?
C11 O11 Cu2 115.9(4) . . ?
C61 N21 C21 125.2(5) . . ?
C61 N21 Cu2 116.8(4) . . ?
C21 N21 Cu2 117.0(4) . . ?
C51 O6 Cu2 110.5(4) . . ?
O21 C11 O11 123.9(7) . . ?
O21 C11 C21 119.4(6) . . ?
O11 C11 C21 116.7(6) . . ?
N21 C21 C11 106.6(5) . . ?
N21 C21 C31 114.1(7) . . ?
C11 C21 C31 109.7(8) . . ?
C41 C31 C41' 116(2) . . ?
C41 C31 C21 117.5(19) . . ?
C41' C31 C21 111.6(9) . . ?
O7 C51 O6 124.9(6) . . ?
O7 C51 C61 118.2(5) . . ?
O6 C51 C61 116.9(5) . . ?
O8 C61 N21 127.9(6) . . ?
O8 C61 C51 119.7(5) . . ?
N21 C61 C51 112.3(5) . . ?
C51 O7 Cu1 104.9(4) . . ?
C61 O8 Cu1 115.4(4) . . ?
C15 N3 C12 101.5(18) . . ?
C15 N3 C14 110.6(8) . . ?
C12 N3 C14 117.5(13) . . ?
C15 N3 C13 110.1(11) . . ?
C12 N3 C13 109.9(15) . . ?
C14 N3 C13 107.0(10) . . ?
C16 N4 C17 109.6(5) . 3 ?
C16 N4 C17 109.6(5) . 2 ?
C17 N4 C17 109.3(5) 3 2 ?
C16 N4 C17 109.6(5) . . ?
C17 N4 C17 109.3(5) 3 . ?
C17 N4 C17 109.3(5) 2 . ?
C19 N5 C19 118.5(3) . 3_565 ?
C19 N5 C19 118.5(3) . 2_665 ?
C19 N5 C19 118.5(3) 3_565 2_665 ?
C19 N5 C18 97.0(7) . . ?
C19 N5 C18 97.0(7) 3_565 . ?
C19 N5 C18 97.0(7) 2_665 . ?
C20 N6 C20 118.6(4) . 2_655 ?
C20 N6 C20 118.6(4) . 3_665 ?
C20 N6 C20 118.6(4) 2_655 3_665 ?
C20 N6 C22 96.8(10) . . ?
C20 N6 C22 96.8(10) 2_655 . ?
C20 N6 C22 96.8(10) 3_665 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        23.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.213


_database_code_depnum_ccdc_archive 'CCDC 931372'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global


data_wheelr
#TrackingRef 'WHEELR.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H134 Cu6 N12 O37'
_chemical_formula_weight         2069.09

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'
N N 0.0061 0.0033 '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           hexagonal
_symmetry_space_group_name_H-M   P6(3)

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

_cell_length_a                   16.7208(4)
_cell_length_b                   16.7208(4)
_cell_length_c                   20.8549(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5049.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      21.91

_exptl_crystal_description       cubic
_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    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60872
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         23.30
_reflns_number_total             4882
_reflns_number_gt                4368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.1444P)^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    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0065(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         4882
_refine_ls_number_parameters     358
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.147
_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 0.34930(5) 0.27282(5) 0.24904(4) 0.0796(3) Uani 1 1 d . . .
O1 O 0.4202(4) 0.3142(4) 0.3288(3) 0.1044(15) Uani 1 1 d . . .
O2 O 0.4384(9) 0.3948(9) 0.4151(4) 0.183(4) Uani 1 1 d . . .
N2 N 0.3094(3) 0.3562(3) 0.2734(2) 0.0703(11) Uani 1 1 d . . .
O3 O 0.2659(3) 0.2499(3) 0.1734(2) 0.0819(11) Uani 1 1 d . . .
C1 C 0.4065(6) 0.3687(6) 0.3623(4) 0.103(2) Uani 1 1 d . . .
C2 C 0.3442(4) 0.4049(4) 0.3342(3) 0.0742(13) Uani 1 1 d . . .
H2A H 0.2918 0.3870 0.3631 0.089 Uiso 1 1 calc R . .
C3 C 0.3946(5) 0.5073(4) 0.3267(3) 0.105(2) Uani 1 1 d . . .
H3A H 0.3561 0.5202 0.2978 0.126 Uiso 1 1 calc R . .
C4 C 0.4030(5) 0.5599(4) 0.3859(3) 0.174(6) Uani 1 1 d R . .
H4A H 0.3435 0.5351 0.4058 0.261 Uiso 1 1 calc R . .
H4B H 0.4260 0.6237 0.3754 0.261 Uiso 1 1 calc R . .
H4C H 0.4449 0.5552 0.4150 0.261 Uiso 1 1 calc R . .
C4' C 0.4851(8) 0.5447(7) 0.2933(6) 0.147(4) Uani 1 1 d . . .
H4'A H 0.5138 0.6106 0.2900 0.221 Uiso 1 1 calc R . .
H4'B H 0.4755 0.5185 0.2511 0.221 Uiso 1 1 calc R . .
H4'C H 0.5245 0.5291 0.3172 0.221 Uiso 1 1 calc R . .
C5 C 0.2181(4) 0.2857(4) 0.1831(3) 0.0712(14) Uani 1 1 d . . .
C6 C 0.2413(3) 0.3510(3) 0.2408(3) 0.0665(13) Uani 1 1 d . . .
O4 O 0.1505(3) 0.2753(3) 0.1480(2) 0.0801(10) Uani 1 1 d . . .
O5 O 0.1943(3) 0.3887(3) 0.2525(2) 0.0756(9) Uani 1 1 d . . .
Cu2 Cu 0.25709(5) -0.07741(4) 0.20328(4) 0.0778(3) Uani 1 1 d . . .
O11 O 0.3380(4) -0.1019(3) 0.1509(3) 0.1053(16) Uani 1 1 d . . .
O21 O 0.4730(4) -0.0340(4) 0.1020(3) 0.1140(17) Uani 1 1 d . . .
N21 N 0.3425(3) 0.0468(3) 0.1817(2) 0.0755(12) Uani 1 1 d . . .
O6 O 0.2045(3) -0.0171(3) 0.2613(2) 0.0886(12) Uani 1 1 d . . .
C11 C 0.4100(5) -0.0302(5) 0.1280(3) 0.0872(17) Uani 1 1 d . . .
C21 C 0.4158(5) 0.0617(4) 0.1382(4) 0.0881(18) Uani 1 1 d . . .
H21A H 0.4754 0.1048 0.1578 0.106 Uiso 1 1 calc R . .
C31 C 0.4082(8) 0.1001(9) 0.0711(5) 0.135(4) Uani 1 1 d . . .
H31A H 0.4511 0.0921 0.0434 0.161 Uiso 1 1 calc R . .
C41 C 0.443(3) 0.193(2) 0.0733(18) 0.33(2) Uani 1 1 d . . .
H41A H 0.4381 0.2150 0.0315 0.490 Uiso 1 1 calc R . .
H41B H 0.5061 0.2236 0.0864 0.490 Uiso 1 1 calc R . .
H41C H 0.4076 0.2069 0.1034 0.490 Uiso 1 1 calc R . .
C41' C 0.3222(12) 0.0474(16) 0.0425(6) 0.191(7) Uani 1 1 d . . .
H41D H 0.3216 0.0740 0.0018 0.287 Uiso 1 1 calc R . .
H41E H 0.2754 0.0465 0.0697 0.287 Uiso 1 1 calc R . .
H41F H 0.3102 -0.0145 0.0362 0.287 Uiso 1 1 calc R . .
C51 C 0.2526(4) 0.0703(4) 0.2574(3) 0.0703(13) Uani 1 1 d . . .
C61 C 0.3373(4) 0.1093(3) 0.2146(3) 0.0699(13) Uani 1 1 d . . .
O7 O 0.2363(3) 0.1249(3) 0.2861(2) 0.0855(11) Uani 1 1 d . . .
O8 O 0.3959(3) 0.1952(3) 0.2168(2) 0.0853(11) Uani 1 1 d . . .
O1W O 0.0000 0.0000 0.4393(6) 0.218(9) Uani 1 3 d S . .
O2W O 0.1081(6) 0.1641(7) 0.3556(4) 0.160(3) Uani 1 1 d . . .
O3W O 0.5614(8) 0.4055(11) 0.4932(5) 0.191(4) Uani 1 1 d . . .
N3 N 0.0873(6) -0.2484(6) 0.9686(3) 0.124(3) Uani 1 1 d D . .
C12 C 0.0079(15) -0.302(2) 1.0089(10) 0.40(3) Uani 1 1 d D . .
H12A H -0.0473 -0.3161 0.9858 0.605 Uiso 1 1 calc R . .
H12B H 0.0123 -0.2668 1.0466 0.605 Uiso 1 1 calc R . .
H12C H 0.0059 -0.3581 1.0213 0.605 Uiso 1 1 calc R . .
C13 C 0.1769(13) -0.2269(13) 1.0055(7) 0.190(6) Uani 1 1 d . . .
H13A H 0.1750 -0.2056 1.0479 0.286 Uiso 1 1 calc R . .
H13B H 0.2297 -0.1800 0.9831 0.286 Uiso 1 1 calc R . .
H13C H 0.1813 -0.2819 1.0083 0.286 Uiso 1 1 calc R . .
C14 C 0.0931(12) -0.2812(12) 0.9058(5) 0.162(5) Uani 1 1 d D . .
H14A H 0.0392 -0.2943 0.8814 0.243 Uiso 1 1 calc R . .
H14B H 0.0969 -0.3364 0.9100 0.243 Uiso 1 1 calc R . .
H14C H 0.1472 -0.2347 0.8842 0.243 Uiso 1 1 calc R . .
C15 C 0.0834(14) -0.1658(12) 0.9641(9) 0.199(7) Uani 1 1 d D . .
H15A H 0.0298 -0.1772 0.9401 0.299 Uiso 1 1 calc R . .
H15B H 0.1379 -0.1193 0.9429 0.299 Uiso 1 1 calc R . .
H15C H 0.0801 -0.1449 1.0064 0.299 Uiso 1 1 calc R . .
N4 N 0.0000 0.0000 0.6342(4) 0.0735(19) Uani 1 3 d SD . .
C16 C 0.0000 0.0000 0.7030(3) 0.108(4) Uani 1 3 d SD . .
H16A H -0.0210 0.0405 0.7184 0.162 Uiso 0.33 1 calc PR . .
H16B H 0.0615 0.0210 0.7184 0.162 Uiso 0.33 1 calc PR . .
H16C H -0.0405 -0.0615 0.7184 0.162 Uiso 0.33 1 calc PR . .
C17 C 0.0329 -0.0617 0.6105(3) 0.101(2) Uani 1 1 d RD . .
H17A H 0.0326 -0.0618 0.5644 0.152 Uiso 1 1 calc R . .
H17B H -0.0071 -0.1232 0.6259 0.152 Uiso 1 1 calc R . .
H17C H 0.0946 -0.0402 0.6256 0.152 Uiso 1 1 calc R . .
N5 N 0.3333 -0.3333 0.1523(4) 0.0725(18) Uani 1 3 d SD . .
C18 C 0.3333 -0.3333 0.2248(8) 0.252(17) Uani 1 3 d SD . .
H18A H 0.3849 -0.3381 0.2402 0.378 Uiso 0.33 1 calc PR . .
H18B H 0.2770 -0.3849 0.2402 0.378 Uiso 0.33 1 calc PR . .
H18C H 0.3382 -0.2770 0.2402 0.378 Uiso 0.33 1 calc PR . .
C19 C 0.2529(7) -0.3263(8) 0.1381(7) 0.151(4) Uani 1 1 d D . .
H19A H 0.2458 -0.3257 0.0924 0.226 Uiso 1 1 calc R . .
H19B H 0.2600 -0.2703 0.1561 0.226 Uiso 1 1 calc R . .
H19C H 0.1993 -0.3783 0.1561 0.226 Uiso 1 1 calc R . .
N6 N 0.6667 0.3333 0.3002(12) 0.148(7) Uani 1 3 d SD . .
C20 C 0.5921(8) 0.2443(7) 0.2947(9) 0.181(6) Uani 1 1 d D . .
H20A H 0.5790 0.2285 0.2502 0.271 Uiso 1 1 calc R . .
H20B H 0.5390 0.2410 0.3150 0.271 Uiso 1 1 calc R . .
H20C H 0.6067 0.2017 0.3151 0.271 Uiso 1 1 calc R . .
C22 C 0.6667 0.3333 0.3703(15) 0.35(3) Uiso 1 3 d SD . .
H22A H 0.6082 0.3233 0.3857 0.520 Uiso 0.33 1 calc PR . .
H22B H 0.7150 0.3918 0.3857 0.520 Uiso 0.33 1 calc PR . .
H22C H 0.6767 0.2850 0.3857 0.520 Uiso 0.33 1 calc PR . .

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 0.0736(4) 0.0672(4) 0.1007(6) -0.0122(4) -0.0157(4) 0.0371(3)
O1 0.107(3) 0.109(3) 0.115(4) -0.004(3) -0.029(3) 0.067(3)
O2 0.254(10) 0.276(12) 0.098(4) -0.046(6) -0.080(6) 0.192(10)
N2 0.066(2) 0.059(2) 0.081(3) -0.0094(19) -0.016(2) 0.027(2)
O3 0.077(2) 0.080(2) 0.093(3) -0.0165(19) -0.006(2) 0.043(2)
C1 0.134(7) 0.106(5) 0.076(4) -0.010(4) -0.023(4) 0.066(5)
C2 0.073(3) 0.078(3) 0.070(3) -0.005(3) -0.006(3) 0.036(3)
C3 0.118(6) 0.080(4) 0.116(5) -0.021(4) -0.036(5) 0.048(4)
C4 0.236(15) 0.150(9) 0.157(10) -0.075(8) -0.094(11) 0.112(10)
C4' 0.110(7) 0.095(6) 0.173(9) -0.009(6) 0.004(7) 0.003(5)
C5 0.063(3) 0.068(3) 0.068(3) 0.003(2) -0.002(2) 0.022(3)
C6 0.054(2) 0.051(2) 0.085(3) 0.007(2) 0.003(3) 0.019(2)
O4 0.075(2) 0.085(3) 0.075(2) -0.0110(19) -0.0136(18) 0.0358(19)
O5 0.066(2) 0.073(2) 0.087(2) -0.0137(19) -0.0132(18) 0.0345(18)
Cu2 0.0766(5) 0.0611(4) 0.0932(6) 0.0083(4) 0.0135(4) 0.0325(3)
O11 0.101(3) 0.079(3) 0.140(4) 0.002(3) 0.034(3) 0.048(2)
O21 0.097(3) 0.109(4) 0.149(5) 0.011(3) 0.028(3) 0.061(3)
N21 0.074(3) 0.066(3) 0.081(3) 0.007(2) 0.013(2) 0.031(2)
O6 0.086(3) 0.070(2) 0.106(3) 0.007(2) 0.025(2) 0.037(2)
C11 0.082(4) 0.089(4) 0.097(4) 0.005(3) 0.016(3) 0.048(3)
C21 0.076(4) 0.069(3) 0.113(5) 0.007(3) 0.018(3) 0.033(3)
C31 0.133(8) 0.152(9) 0.134(8) 0.077(7) 0.058(7) 0.083(7)
C41 0.41(4) 0.25(3) 0.39(4) 0.14(3) 0.18(4) 0.22(3)
C41' 0.180(14) 0.32(2) 0.099(7) 0.055(10) 0.016(8) 0.144(14)
C51 0.069(3) 0.067(3) 0.078(3) 0.001(3) -0.005(3) 0.036(3)
C61 0.066(3) 0.052(3) 0.093(4) 0.007(2) -0.003(3) 0.030(2)
O7 0.080(3) 0.078(2) 0.101(3) -0.006(2) 0.006(2) 0.042(2)
O8 0.061(2) 0.071(2) 0.119(3) -0.006(2) 0.006(2) 0.0295(19)
O1W 0.279(15) 0.279(15) 0.097(8) 0.000 0.000 0.139(7)
O2W 0.155(6) 0.220(9) 0.130(5) 0.046(5) 0.038(4) 0.114(6)
O3W 0.160(7) 0.295(13) 0.165(7) -0.017(8) -0.024(6) 0.149(8)
N3 0.149(6) 0.174(8) 0.072(4) -0.002(4) 0.011(4) 0.098(6)
C12 0.20(2) 0.50(5) 0.149(14) -0.06(2) 0.055(14) -0.09(3)
C13 0.204(15) 0.224(17) 0.144(9) -0.034(10) -0.053(10) 0.107(13)
C14 0.202(13) 0.222(14) 0.097(6) 0.004(7) 0.020(7) 0.133(13)
C15 0.26(2) 0.241(18) 0.170(13) -0.018(12) -0.017(12) 0.176(18)
N4 0.059(2) 0.059(2) 0.103(6) 0.000 0.000 0.0294(12)
C16 0.117(6) 0.117(6) 0.089(7) 0.000 0.000 0.059(3)
C17 0.089(4) 0.086(4) 0.137(6) -0.001(4) 0.005(4) 0.050(4)
N5 0.071(3) 0.071(3) 0.075(4) 0.000 0.000 0.0357(14)
C18 0.25(2) 0.25(2) 0.26(4) 0.000 0.000 0.123(12)
C19 0.094(5) 0.123(7) 0.250(13) 0.003(8) -0.039(7) 0.064(5)
N6 0.065(3) 0.065(3) 0.32(2) 0.000 0.000 0.0323(17)
C20 0.134(9) 0.108(7) 0.289(17) -0.014(10) -0.066(11) 0.051(7)

_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 N2 1.892(5) . ?
Cu1 O8 1.938(4) . ?
Cu1 O1 1.957(5) . ?
Cu1 O3 2.012(4) . ?
Cu1 O7 2.369(5) . ?
O1 C1 1.257(10) . ?
O2 C1 1.207(10) . ?
N2 C6 1.291(7) . ?
N2 C2 1.460(8) . ?
O3 C5 1.230(7) . ?
C1 C2 1.557(10) . ?
C2 C3 1.492(9) . ?
C3 C4 1.4824 . ?
C3 C4' 1.491(14) . ?
C5 O4 1.284(7) . ?
C5 C6 1.538(8) . ?
C6 O5 1.254(7) . ?
O4 Cu2 2.240(4) 2 ?
O5 Cu2 1.982(4) 2 ?
Cu2 N21 1.895(5) . ?
Cu2 O11 1.936(5) . ?
Cu2 O5 1.982(4) 3 ?
Cu2 O6 2.036(4) . ?
Cu2 O4 2.240(4) 3 ?
O11 C11 1.293(8) . ?
O21 C11 1.214(9) . ?
N21 C61 1.290(8) . ?
N21 C21 1.442(9) . ?
O6 C51 1.270(7) . ?
C11 C21 1.505(10) . ?
C21 C31 1.572(13) . ?
C31 C41 1.37(3) . ?
C31 C41' 1.39(2) . ?
C51 O7 1.231(7) . ?
C51 C61 1.519(8) . ?
C61 O8 1.272(6) . ?
N3 C15 1.418(14) . ?
N3 C14 1.441(12) . ?
N3 C12 1.443(12) . ?
N3 C13 1.558(18) . ?
N4 C16 1.435(10) . ?
N4 C17 1.476(4) 3 ?
N4 C17 1.476(4) . ?
N4 C17 1.476(4) 2 ?
N5 C19 1.438(7) . ?
N5 C19 1.438(7) 3_655 ?
N5 C19 1.438(7) 2_545 ?
N5 C18 1.512(17) . ?
N6 C20 1.389(10) 2_655 ?
N6 C20 1.389(10) 3_665 ?
N6 C20 1.389(10) . ?
N6 C22 1.46(2) . ?

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
N2 Cu1 O8 174.3(2) . . ?
N2 Cu1 O1 83.4(2) . . ?
O8 Cu1 O1 99.0(2) . . ?
N2 Cu1 O3 83.35(19) . . ?
O8 Cu1 O3 94.19(18) . . ?
O1 Cu1 O3 166.8(2) . . ?
N2 Cu1 O7 106.89(18) . . ?
O8 Cu1 O7 78.01(16) . . ?
O1 Cu1 O7 96.7(2) . . ?
O3 Cu1 O7 86.70(17) . . ?
C1 O1 Cu1 115.5(4) . . ?
C6 N2 C2 126.0(5) . . ?
C6 N2 Cu1 115.6(4) . . ?
C2 N2 Cu1 117.0(4) . . ?
C5 O3 Cu1 109.6(4) . . ?
O2 C1 O1 124.2(8) . . ?
O2 C1 C2 117.7(8) . . ?
O1 C1 C2 118.1(6) . . ?
N2 C2 C3 112.9(5) . . ?
N2 C2 C1 105.6(5) . . ?
C3 C2 C1 112.4(6) . . ?
C4 C3 C4' 111.4(5) . . ?
C4 C3 C2 115.2(4) . . ?
C4' C3 C2 113.7(7) . . ?
O3 C5 O4 125.5(5) . . ?
O3 C5 C6 118.7(5) . . ?
O4 C5 C6 115.8(5) . . ?
O5 C6 N2 128.0(6) . . ?
O5 C6 C5 120.8(5) . . ?
N2 C6 C5 111.2(5) . . ?
C5 O4 Cu2 106.5(4) . 2 ?
C6 O5 Cu2 113.0(3) . 2 ?
N21 Cu2 O11 82.8(2) . . ?
N21 Cu2 O5 160.4(2) . 3 ?
O11 Cu2 O5 99.5(2) . 3 ?
N21 Cu2 O6 82.8(2) . . ?
O11 Cu2 O6 164.1(2) . . ?
O5 Cu2 O6 91.96(18) 3 . ?
N21 Cu2 O4 118.2(2) . 3 ?
O11 Cu2 O4 101.4(2) . 3 ?
O5 Cu2 O4 80.65(16) 3 3 ?
O6 Cu2 O4 91.33(18) . 3 ?
C11 O11 Cu2 115.9(4) . . ?
C61 N21 C21 126.2(5) . . ?
C61 N21 Cu2 116.3(4) . . ?
C21 N21 Cu2 116.7(4) . . ?
C51 O6 Cu2 110.5(4) . . ?
O21 C11 O11 123.1(7) . . ?
O21 C11 C21 120.1(6) . . ?
O11 C11 C21 116.7(5) . . ?
N21 C21 C11 107.3(5) . . ?
N21 C21 C31 113.3(6) . . ?
C11 C21 C31 108.3(7) . . ?
C41 C31 C41' 117(2) . . ?
C41 C31 C21 111(2) . . ?
C41' C31 C21 113.1(9) . . ?
O7 C51 O6 125.1(5) . . ?
O7 C51 C61 118.1(5) . . ?
O6 C51 C61 116.8(5) . . ?
O8 C61 N21 127.5(5) . . ?
O8 C61 C51 119.4(5) . . ?
N21 C61 C51 113.0(4) . . ?
C51 O7 Cu1 105.0(4) . . ?
C61 O8 Cu1 115.3(3) . . ?
C15 N3 C14 110.8(11) . . ?
C15 N3 C12 100(2) . . ?
C14 N3 C12 120.7(14) . . ?
C15 N3 C13 108.3(12) . . ?
C14 N3 C13 107.2(10) . . ?
C12 N3 C13 109.6(16) . . ?
C16 N4 C17 109.6(4) . 3 ?
C16 N4 C17 109.6(4) . . ?
C17 N4 C17 109.3(4) 3 . ?
C16 N4 C17 109.6(4) . 2 ?
C17 N4 C17 109.3(4) 3 2 ?
C17 N4 C17 109.3(4) . 2 ?
C19 N5 C19 115.8(5) . 3_655 ?
C19 N5 C19 115.8(5) . 2_545 ?
C19 N5 C19 115.8(5) 3_655 2_545 ?
C19 N5 C18 102.0(7) . . ?
C19 N5 C18 102.0(7) 3_655 . ?
C19 N5 C18 102.0(7) 2_545 . ?
C20 N6 C20 119.3(4) 2_655 3_665 ?
C20 N6 C20 119.3(4) 2_655 . ?
C20 N6 C20 119.3(4) 3_665 . ?
C20 N6 C22 94.7(13) 2_655 . ?
C20 N6 C22 94.7(13) 3_665 . ?
C20 N6 C22 94.7(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.30
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.223
_database_code_depnum_ccdc_archive 'CCDC 931371'