# Electronic Supplementary Material (ESI) for CrystEngComm
# 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:
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#  Bona fide researchers may freely download Mercury and enCIFer
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data_1
_database_code_depnum_ccdc_archive 'CCDC 893356'
#TrackingRef 'a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C166 H96 Cu24 N22 O78'
_chemical_formula_sum            'C166 H96 Cu24 N22 O78'
_chemical_formula_weight         5051.6

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           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   39.7834(4)
_cell_length_b                   39.7834(4)
_cell_length_c                   39.7834(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     62965.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2942
_cell_measurement_theta_min      2.5030
_cell_measurement_theta_max      24.6865

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             20528
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7348
_exptl_absorpt_correction_T_max  0.7348
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
SQUEEZE RESULTS
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.010 -0.024 -0.012 32314.7 4875.4
_platon_squeeze_details
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10715
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         24.74
_reflns_number_total             2196
_reflns_number_gt                1763
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1053P)^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       none
_refine_ls_number_reflns         2196
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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
Cu3 Cu 0.131474(14) 0.086130(19) 0.368526(14) 0.0176(3) Uani 1 2 d S . .
Cu2 Cu 0.141334(17) 0.0000 0.141334(17) 0.0131(3) Uani 1 4 d S . .
O1 O 0.12065(8) 0.03440(9) 0.16931(8) 0.0346(9) Uani 1 1 d . . .
O2 O 0.16000(8) 0.03461(8) 0.20946(8) 0.0291(9) Uani 1 1 d . . .
O3 O 0.12733(8) 0.08768(8) 0.31795(8) 0.0297(9) Uani 1 1 d . . .
C1 C 0.11328(11) 0.07034(11) 0.21538(11) 0.0227(12) Uani 1 1 d . . .
C2 C 0.11961(11) 0.07702(11) 0.24932(11) 0.0216(11) Uani 1 1 d . . .
H2 H 0.1365 0.0653 0.2605 0.026 Uiso 1 1 calc R . .
C3 C 0.10097(12) 0.10097(12) 0.26657(16) 0.0226(16) Uani 1 2 d S . .
C4 C 0.08817(12) 0.08817(12) 0.19881(16) 0.0249(16) Uani 1 2 d S . .
H4 H 0.0833 0.0833 0.1765 0.030 Uiso 1 2 calc SR . .
C5 C 0.13292(12) 0.04436(12) 0.19669(12) 0.0214(11) Uani 1 1 d . . .
C6 C 0.10606(11) 0.10606(11) 0.30346(15) 0.0196(15) Uani 1 2 d S . .
C7 C 0.09621(13) 0.01919(12) 0.36101(14) 0.0373(14) Uani 1 1 d . . .
H7A H 0.0901 0.0273 0.3388 0.045 Uiso 1 1 calc R . .
H7B H 0.0795 0.0273 0.3769 0.045 Uiso 1 1 calc R . .
C8 C 0.15450(13) 0.01965(17) 0.34550(13) 0.040(2) Uani 1 2 d S . .
H8A H 0.1765 0.0278 0.3510 0.048 Uiso 0.50 1 d PR . .
C10 C 0.2238(3) 0.0310(4) 0.2471(4) 0.074(4) Uiso 0.50 1 d P . .
C9 C 0.2108(5) 0.0000 0.2605(5) 0.065(5) Uiso 0.50 2 d SP . .
N1 N 0.12971(9) 0.03282(13) 0.37029(9) 0.0238(13) Uani 1 2 d S . .
N2 N 0.22688(12) 0.0000 0.22688(12) 0.0158(17) Uani 1 4 d S . .
O4 O 0.10319(19) 0.0000 0.10319(19) 0.092(3) Uiso 1 4 d S . .
Cu1 Cu 0.188493(17) 0.0000 0.188493(17) 0.0114(3) Uani 1 4 d S . .
C11 C 0.0982(2) 0.0982(2) 0.4018(2) 0.023(3) Uani 1 6 d S . .
N3 N 0.08127(13) 0.08127(13) 0.41873(13) 0.0108(19) Uani 1 6 d S . .

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
Cu3 0.0176(4) 0.0177(5) 0.0176(4) -0.0028(2) -0.0027(3) 0.0028(2)
Cu2 0.0125(4) 0.0144(6) 0.0125(4) 0.000 -0.0010(4) 0.000
O1 0.034(2) 0.043(2) 0.027(2) -0.0162(17) -0.0128(17) 0.0221(17)
O2 0.027(2) 0.034(2) 0.0267(19) -0.0128(15) -0.0070(15) 0.0202(16)
O3 0.037(2) 0.037(2) 0.0158(18) -0.0053(15) -0.0060(15) 0.0228(17)
C1 0.024(3) 0.027(3) 0.018(3) -0.002(2) 0.000(2) 0.012(2)
C2 0.026(3) 0.021(3) 0.018(3) -0.001(2) -0.004(2) 0.012(2)
C3 0.027(2) 0.027(2) 0.014(4) -0.005(2) -0.005(2) 0.013(3)
C4 0.032(3) 0.032(3) 0.011(4) -0.003(2) -0.003(2) 0.010(3)
C5 0.024(3) 0.022(3) 0.018(3) 0.001(2) 0.003(2) 0.009(2)
C6 0.022(2) 0.022(2) 0.014(4) -0.001(2) -0.001(2) 0.005(3)
C7 0.027(3) 0.026(3) 0.059(4) -0.002(3) -0.015(3) 0.003(2)
C8 0.054(3) 0.013(4) 0.054(3) 0.000(2) 0.022(4) 0.000(2)
N1 0.027(2) 0.018(3) 0.027(2) -0.0023(18) -0.001(3) 0.0023(18)
N2 0.011(2) 0.025(4) 0.011(2) 0.000 0.001(3) 0.000
Cu1 0.0106(4) 0.0132(6) 0.0106(4) 0.000 -0.0014(4) 0.000
C11 0.023(3) 0.023(3) 0.023(3) -0.015(4) -0.015(4) 0.015(4)
N3 0.0108(19) 0.0108(19) 0.0108(19) 0.002(2) 0.002(2) -0.002(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
Cu3 C11 1.934(9) . ?
Cu3 O3 2.020(3) 166 ?
Cu3 O3 2.020(3) . ?
Cu3 N1 2.123(5) . ?
Cu3 Cu3 2.5511(13) 56 ?
Cu3 Cu3 2.5511(13) 35 ?
Cu2 O1 1.947(3) 120 ?
Cu2 O1 1.947(3) 22 ?
Cu2 O1 1.947(3) . ?
Cu2 O1 1.947(3) 99 ?
Cu2 O4 2.146(11) . ?
Cu2 Cu1 2.6533(13) . ?
O1 C5 1.258(6) . ?
O2 C5 1.253(5) . ?
O2 Cu1 1.969(3) . ?
O3 C6 1.258(4) . ?
C1 C4 1.391(5) . ?
C1 C2 1.399(6) . ?
C1 C5 1.494(6) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9300 . ?
C3 C2 1.389(5) 110 ?
C3 C6 1.495(9) . ?
C4 C1 1.391(5) 110 ?
C4 H4 0.9300 . ?
C6 O3 1.258(4) 110 ?
C7 N1 1.485(6) . ?
C7 C7 1.527(9) 99 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.490(9) . ?
C8 C8 1.564(14) 99 ?
C8 H8A 0.9584 . ?
C10 C10 1.31(3) 120 ?
C10 C9 1.440(17) . ?
C10 N2 1.477(14) . ?
C10 C10 1.64(3) 166 ?
C9 C10 1.440(17) 99 ?
C9 N2 1.48(2) . ?
C9 C9 1.61(4) 166 ?
N1 C7 1.485(6) 166 ?
N2 C10 1.477(14) 120 ?
N2 C10 1.477(14) 22 ?
N2 C10 1.477(14) 99 ?
N2 C9 1.48(2) 22 ?
N2 Cu1 2.159(7) . ?
Cu1 O2 1.969(3) 22 ?
Cu1 O2 1.969(3) 120 ?
Cu1 O2 1.969(3) 99 ?
C11 N3 1.164(15) . ?
C11 Cu3 1.934(9) 56 ?
C11 Cu3 1.934(9) 35 ?

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
C11 Cu3 O3 128.25(12) . 166 ?
C11 Cu3 O3 128.25(12) . . ?
O3 Cu3 O3 99.30(19) 166 . ?
C11 Cu3 N1 101.6(3) . . ?
O3 Cu3 N1 93.48(13) 166 . ?
O3 Cu3 N1 93.48(13) . . ?
C11 Cu3 Cu3 48.7(2) . 56 ?
O3 Cu3 Cu3 85.46(9) 166 56 ?
O3 Cu3 Cu3 133.07(10) . 56 ?
N1 Cu3 Cu3 133.07(10) . 56 ?
C11 Cu3 Cu3 48.7(2) . 35 ?
O3 Cu3 Cu3 133.07(10) 166 35 ?
O3 Cu3 Cu3 85.46(9) . 35 ?
N1 Cu3 Cu3 133.07(10) . 35 ?
Cu3 Cu3 Cu3 60.0 56 35 ?
O1 Cu2 O1 89.3(2) 120 22 ?
O1 Cu2 O1 89.4(2) 120 . ?
O1 Cu2 O1 167.90(19) 22 . ?
O1 Cu2 O1 167.90(19) 120 99 ?
O1 Cu2 O1 89.4(2) 22 99 ?
O1 Cu2 O1 89.3(2) . 99 ?
O1 Cu2 O4 96.05(10) 120 . ?
O1 Cu2 O4 96.05(10) 22 . ?
O1 Cu2 O4 96.05(10) . . ?
O1 Cu2 O4 96.05(10) 99 . ?
O1 Cu2 Cu1 83.95(10) 120 . ?
O1 Cu2 Cu1 83.95(10) 22 . ?
O1 Cu2 Cu1 83.95(10) . . ?
O1 Cu2 Cu1 83.95(10) 99 . ?
O4 Cu2 Cu1 180.0(3) . . ?
C5 O1 Cu2 123.6(3) . . ?
C5 O2 Cu1 122.7(3) . . ?
C6 O3 Cu3 121.9(3) . . ?
C4 C1 C2 119.3(4) . . ?
C4 C1 C5 119.5(4) . . ?
C2 C1 C5 121.2(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C2 119.3(6) 110 . ?
C2 C3 C6 120.4(3) 110 . ?
C2 C3 C6 120.4(3) . . ?
C1 C4 C1 120.5(6) . 110 ?
C1 C4 H4 119.7 . . ?
C1 C4 H4 119.7 110 . ?
O2 C5 O1 126.0(4) . . ?
O2 C5 C1 117.5(4) . . ?
O1 C5 C1 116.5(4) . . ?
O3 C6 O3 124.9(6) . 110 ?
O3 C6 C3 117.5(3) . . ?
O3 C6 C3 117.5(3) 110 . ?
N1 C7 C7 111.4(3) . 99 ?
N1 C7 H7A 109.3 . . ?
C7 C7 H7A 109.3 99 . ?
N1 C7 H7B 109.3 . . ?
C7 C7 H7B 109.3 99 . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C8 110.6(3) . 99 ?
N1 C8 H8A 109.7 . . ?
C8 C8 H8A 109.6 99 . ?
C10 C10 C9 121.1(9) 120 . ?
C10 C10 N2 63.7(5) 120 . ?
C9 C10 N2 61.1(9) . . ?
C10 C10 C10 90.000(6) 120 166 ?
C9 C10 C10 89.4(9) . 166 ?
N2 C10 C10 109.0(6) . 166 ?
C10 C9 C10 117.9(18) 99 . ?
C10 C9 N2 60.7(9) 99 . ?
C10 C9 N2 60.7(9) . . ?
C10 C9 C9 90.6(9) 99 166 ?
C10 C9 C9 90.6(9) . 166 ?
N2 C9 C9 109.5(8) . 166 ?
C7 N1 C7 108.2(6) . 166 ?
C7 N1 C8 107.5(4) . . ?
C7 N1 C8 107.5(4) 166 . ?
C7 N1 Cu3 112.7(3) . . ?
C7 N1 Cu3 112.7(3) 166 . ?
C8 N1 Cu3 107.9(4) . . ?
C10 N2 C10 52.7(10) . 120 ?
C10 N2 C10 142.0(12) . 22 ?
C10 N2 C10 113.2(11) 120 22 ?
C10 N2 C10 113.2(11) . 99 ?
C10 N2 C10 142.0(12) 120 99 ?
C10 N2 C10 52.7(10) 22 99 ?
C10 N2 C9 108.0(7) . 22 ?
C10 N2 C9 58.2(6) 120 22 ?
C10 N2 C9 58.2(6) 22 22 ?
C10 N2 C9 108.0(7) 99 22 ?
C10 N2 C9 58.2(6) . . ?
C10 N2 C9 108.0(7) 120 . ?
C10 N2 C9 108.0(7) 22 . ?
C10 N2 C9 58.2(6) 99 . ?
C9 N2 C9 141.0(16) 22 . ?
C10 N2 Cu1 109.0(6) . . ?
C10 N2 Cu1 109.0(6) 120 . ?
C10 N2 Cu1 109.0(6) 22 . ?
C10 N2 Cu1 109.0(6) 99 . ?
C9 N2 Cu1 109.5(8) 22 . ?
C9 N2 Cu1 109.5(8) . . ?
O2 Cu1 O2 88.7(2) 22 120 ?
O2 Cu1 O2 167.66(19) 22 . ?
O2 Cu1 O2 89.9(2) 120 . ?
O2 Cu1 O2 89.9(2) 22 99 ?
O2 Cu1 O2 167.66(19) 120 99 ?
O2 Cu1 O2 88.7(2) . 99 ?
O2 Cu1 N2 96.17(9) 22 . ?
O2 Cu1 N2 96.17(9) 120 . ?
O2 Cu1 N2 96.17(9) . . ?
O2 Cu1 N2 96.17(9) 99 . ?
O2 Cu1 Cu2 83.83(9) 22 . ?
O2 Cu1 Cu2 83.83(9) 120 . ?
O2 Cu1 Cu2 83.83(9) . . ?
O2 Cu1 Cu2 83.83(9) 99 . ?
N2 Cu1 Cu2 180.00(19) . . ?
N3 C11 Cu3 130.4(3) . 56 ?
N3 C11 Cu3 130.4(3) . 35 ?
Cu3 C11 Cu3 82.5(5) 56 35 ?
N3 C11 Cu3 130.4(3) . . ?
Cu3 C11 Cu3 82.5(5) 56 . ?
Cu3 C11 Cu3 82.5(5) 35 . ?

_diffrn_measured_fraction_theta_max 0.819
_diffrn_reflns_theta_full        24.74
_diffrn_measured_fraction_theta_full 0.819
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.099