# Electronic Supplementary Material (ESI) for Chemical Communications.
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# 
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#  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.
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data_shelxl

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C21 H15 Cu3 N3 O18), 12.75(O)'
_chemical_formula_sum            'C21 H15 Cu3 N3 O30.75'
_chemical_formula_weight         991.99

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'

_space_group_crystal_system      cubic
_space_group_IT_number           196
_space_group_name_H-M_alt        'F 2 3'
_space_group_name_Hall           'F 2 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   34.172(5)
_cell_length_b                   34.172(5)
_cell_length_c                   34.172(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     39904(18)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       octahedra
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             4520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    1.351
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   scalepack

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140953
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6832
_reflns_number_gt                6042
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.022(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6832
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2926
_refine_ls_wR_factor_gt          0.2770
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_restrained_S_all      1.323
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.7500 0.95473(5) 0.0142(4) Uani 1 2 d S T P . .
Cu2 Cu 0.28920(7) 1.0000 1.0000 0.0140(5) Uani 1 2 d S T P . .
Cu3 Cu 0.2500 0.7500 1.03162(4) 0.0130(4) Uani 1 2 d S T P . .
Cu4 Cu 0.21095(7) 1.0000 1.0000 0.0147(5) Uani 1 2 d S T P . .
O6W O 0.0475(2) 0.9525(2) 0.9525(2) 0.029(3) Uani 1 3 d S T P . .
O1 O 0.1463(3) 0.8622(2) 0.9872(2) 0.0238(17) Uani 1 1 d . . . . .
O4 O 0.1950(2) 0.7661(2) 1.0259(2) 0.0203(15) Uani 1 1 d . . . . .
C9 C 0.4001(3) 0.8577(3) 0.9125(3) 0.016(2) Uani 1 1 d . . . . .
H78 H 0.4070 0.8363 0.9277 0.02(3) Uiso 1 1 calc R . . . .
O1W O 0.2500 0.7500 0.8917(4) 0.055(4) Uani 1 2 d S T P . .
C5 C 0.1172(3) 0.7432(3) 0.9918(3) 0.021(2) Uani 1 1 d . . . . .
H5A H 0.1228 0.7304 0.9671 0.02(3) Uiso 1 1 calc R . . . .
H5B H 0.1284 0.7274 1.0125 0.02(3) Uiso 1 1 calc R . . . .
O2W O 0.2500 0.7500 1.0935(3) 0.041(3) Uani 1 2 d S T P . .
N2 N 0.3062(2) 0.8745(2) 0.9585(3) 0.0188(18) Uani 1 1 d . . . . .
O8 O 0.2136(2) 0.9444(2) 0.9912(2) 0.0221(16) Uani 1 1 d . . . . .
C8 C 0.3672(3) 0.8799(3) 0.9227(3) 0.018(2) Uani 1 1 d . . . . .
C1 C 0.1205(3) 0.8677(3) 0.9227(3) 0.0154(19) Uani 1 1 d . . . . .
O9 O 0.2662(2) 0.8047(2) 1.0251(2) 0.0215(16) Uani 1 1 d . . . . .
C3 C 0.1317(3) 0.8453(3) 0.9581(3) 0.0158(19) Uani 1 1 d . . . . .
N1 N 0.1254(2) 0.8065(2) 0.9580(3) 0.0170(17) Uani 1 1 d . . . . .
H1N H 0.1146 0.7954 0.9381 0.0300 Uiso 1 1 calc R U . . .
C4 C 0.1370(3) 0.7835(3) 0.9920(3) 0.0153(19) Uani 1 1 d . . . . .
H4 H 0.1296 0.7976 1.0159 0.02(3) Uiso 1 1 calc R . . . .
C12 C 0.2434(3) 0.8827(3) 0.9921(3) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.0875(3) 0.8574(3) 0.9001(3) 0.0149(19) Uani 1 1 d . . . . .
H2 H 0.0726 0.8357 0.9069 0.04(4) Uiso 1 1 calc R . . . .
C7 C 0.1810(3) 0.7755(3) 0.9926(3) 0.019(2) Uani 1 1 d . . . . .
O6 O 0.3621(2) 0.8542(2) 0.9874(2) 0.0240(17) Uani 1 1 d . . . . .
O3W O 0.1505(4) 1.0000 1.0000 0.074(7) Uani 1 2 d S T P . .
C14 C 0.2755(3) 0.8186(3) 0.9927(3) 0.0174(19) Uani 1 1 d . . . . .
O4W O 0.3488(4) 1.0000 1.0000 0.075(7) Uani 1 2 d S T P . .
C13 C 0.2455(3) 0.9264(3) 0.9970(3) 0.019(2) Uani 1 1 d . . . . .
C10 C 0.3453(3) 0.8685(3) 0.9583(3) 0.017(2) Uani 1 1 d . . . . .
O10 O 0.2758(2) 0.8007(2) 0.9607(2) 0.0189(14) Uani 1 1 d . . . . .
C6 C 0.0735(3) 0.7454(4) 0.9972(3) 0.020(2) Uani 1 1 d . . . . .
O3 O 0.0560(2) 0.7136(2) 0.9911(2) 0.0221(16) Uani 1 1 d . . . . .
O5 O 0.19921(19) 0.7758(2) 0.9605(2) 0.0182(14) Uani 1 1 d . . . . .
O7 O 0.2770(2) 0.9421(2) 1.0073(2) 0.0207(16) Uani 1 1 d . . . . .
O5W O 0.5000 0.0000 0.0000 0.022(6) Uani 1 12 d S T P . .
O12W O 0.0000 1.0000 1.0000 0.023(6) Uani 1 12 d S T P . .
O7W O 0.2498(4) 0.8921(3) 0.8924(3) 0.058(3) Uani 1 1 d . . . . .
O8W O 0.4256(4) 0.9256(4) 1.0744(4) 0.051(5) Uani 1 3 d S T P . .
O9W O 0.0744(4) 0.9256(4) 1.0744(4) 0.051(5) Uani 1 3 d S T P . .
O10W O 0.1071(2) 0.9336(2) 1.0017(3) 0.0286(18) Uani 1 1 d . . . . .
O11W O 0.4330(2) 0.8926(2) 1.0022(3) 0.0286(18) Uani 1 1 d . . . . .
C11 C 0.2833(3) 0.8625(3) 0.9920(3) 0.017(2) Uani 1 1 d . . . . .
O2 O 0.0580(2) 0.7770(2) 1.0075(2) 0.0224(16) Uani 1 1 d . . . . .
O13W O 0.4525(3) 0.9525(3) 0.9525(3) 0.031(3) Uani 1 3 d S T P . .
O14W O 0.1186(5) 0.8814(5) 1.1186(5) 0.082(7) Uani 1 3 d S T P . .
O15W O 0.3813(6) 0.8813(6) 1.1187(6) 0.153(17) Uani 1 3 d S T P . .
O16W O 0.3546(5) 0.8335(5) 1.0658(5) 0.090(5) Uani 1 1 d . . . . .
O17W O 0.1663(6) 0.8549(4) 1.0647(5) 0.095(6) Uani 1 1 d . . . . .
O18W O 0.1850(6) 0.8150(6) 1.1850(6) 0.114(11) Uani 1 3 d S T P . .
O19W O 0.2868(7) 0.8217(8) 1.1105(6) 0.140(9) Uani 1 1 d . . . . .
H2N H 0.2954 0.8840 0.9377 0.04(4) Uiso 1 1 d . . . . .
H36A H 0.2300 0.8776 0.9669 0.0421(4) Uiso 1 1 d . . . . .
H36B H 0.2270 0.8718 1.0123 0.0228 Uiso 1 1 d . U . . .
H100 H 0.2977 0.8698 1.0155 0.01(3) Uiso 1 1 d . . . . .


_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 O10 1.955(7) 38_565 ?
Cu1 O10 1.955(7) . ?
Cu1 O5 1.957(7) 38_565 ?
Cu1 O5 1.957(7) . ?
Cu1 O1W 2.153(12) . ?
Cu1 Cu3 2.627(2) . ?
Cu2 O3 1.941(8) 8_656 ?
Cu2 O3 1.941(8) 10_676 ?
Cu2 O7 2.036(7) 3_577 ?
Cu2 O7 2.036(7) . ?
Cu2 O4W 2.035(15) . ?
Cu2 Cu4 2.674(2) . ?
Cu3 O9 1.963(7) 38_565 ?
Cu3 O9 1.963(7) . ?
Cu3 O4 1.967(7) . ?
Cu3 O4 1.967(7) 38_565 ?
Cu3 O2W 2.115(11) . ?
Cu4 O8 1.927(8) 3_577 ?
Cu4 O8 1.927(7) . ?
Cu4 O2 2.042(7) 10_676 ?
Cu4 O2 2.042(7) 8_656 ?
Cu4 O3W 2.067(14) . ?
O1 C3 1.253(13) . ?
O4 C7 1.277(13) . ?
C9 C8 1.393(14) 41_455 ?
C9 C8 1.400(15) . ?
C5 C6 1.508(13) . ?
C5 C4 1.535(12) . ?
N2 C10 1.353(12) . ?
N2 C11 1.446(14) . ?
O8 C13 1.268(14) . ?
C8 C9 1.393(14) 30_455 ?
C8 C10 1.481(14) . ?
C1 C2 1.384(15) 8_656 ?
C1 C2 1.412(14) . ?
C1 C3 1.483(14) . ?
O9 C14 1.247(13) . ?
C3 N1 1.344(12) . ?
N1 C4 1.458(13) . ?
C4 C7 1.528(14) . ?
C12 C13 1.505(13) . ?
C12 C11 1.526(12) . ?
C2 C1 1.384(14) 7_665 ?
C7 O5 1.260(13) . ?
O6 C10 1.247(13) . ?
C14 O10 1.253(13) . ?
C14 C11 1.524(13) . ?
C13 O7 1.252(14) . ?
C6 O2 1.253(14) . ?
C6 O3 1.256(14) . ?
O3 Cu2 1.941(8) 7_665 ?
O2 Cu4 2.042(7) 7_665 ?

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
O10 Cu1 O10 168.0(4) 38_565 . ?
O10 Cu1 O5 89.5(3) 38_565 38_565 ?
O10 Cu1 O5 89.3(3) . 38_565 ?
O10 Cu1 O5 89.3(3) 38_565 . ?
O10 Cu1 O5 89.5(3) . . ?
O5 Cu1 O5 168.4(4) 38_565 . ?
O10 Cu1 O1W 96.0(2) 38_565 . ?
O10 Cu1 O1W 96.0(2) . . ?
O5 Cu1 O1W 95.8(2) 38_565 . ?
O5 Cu1 O1W 95.8(2) . . ?
O10 Cu1 Cu3 84.0(2) 38_565 . ?
O10 Cu1 Cu3 84.0(2) . . ?
O5 Cu1 Cu3 84.2(2) 38_565 . ?
O5 Cu1 Cu3 84.2(2) . . ?
O1W Cu1 Cu3 180.0 . . ?
O3 Cu2 O3 174.4(5) 8_656 10_676 ?
O3 Cu2 O7 91.2(3) 8_656 3_577 ?
O3 Cu2 O7 87.7(3) 10_676 3_577 ?
O3 Cu2 O7 87.7(3) 8_656 . ?
O3 Cu2 O7 91.2(3) 10_676 . ?
O7 Cu2 O7 156.3(4) 3_577 . ?
O3 Cu2 O4W 92.8(2) 8_656 . ?
O3 Cu2 O4W 92.8(2) 10_676 . ?
O7 Cu2 O4W 101.8(2) 3_577 . ?
O7 Cu2 O4W 101.8(2) . . ?
O3 Cu2 Cu4 87.2(2) 8_656 . ?
O3 Cu2 Cu4 87.2(2) 10_676 . ?
O7 Cu2 Cu4 78.2(2) 3_577 . ?
O7 Cu2 Cu4 78.2(2) . . ?
O4W Cu2 Cu4 180.0 . . ?
O9 Cu3 O9 167.0(4) 38_565 . ?
O9 Cu3 O4 89.1(3) 38_565 . ?
O9 Cu3 O4 89.6(3) . . ?
O9 Cu3 O4 89.6(3) 38_565 38_565 ?
O9 Cu3 O4 89.1(3) . 38_565 ?
O4 Cu3 O4 168.6(4) . 38_565 ?
O9 Cu3 O2W 96.5(2) 38_565 . ?
O9 Cu3 O2W 96.5(2) . . ?
O4 Cu3 O2W 95.7(2) . . ?
O4 Cu3 O2W 95.7(2) 38_565 . ?
O9 Cu3 Cu1 83.5(2) 38_565 . ?
O9 Cu3 Cu1 83.5(2) . . ?
O4 Cu3 Cu1 84.3(2) . . ?
O4 Cu3 Cu1 84.3(2) 38_565 . ?
O2W Cu3 Cu1 180.0 . . ?
O8 Cu4 O8 174.6(5) 3_577 . ?
O8 Cu4 O2 87.8(3) 3_577 10_676 ?
O8 Cu4 O2 91.1(3) . 10_676 ?
O8 Cu4 O2 91.1(3) 3_577 8_656 ?
O8 Cu4 O2 87.8(3) . 8_656 ?
O2 Cu4 O2 156.7(4) 10_676 8_656 ?
O8 Cu4 O3W 92.7(2) 3_577 . ?
O8 Cu4 O3W 92.7(2) . . ?
O2 Cu4 O3W 101.7(2) 10_676 . ?
O2 Cu4 O3W 101.7(2) 8_656 . ?
O8 Cu4 Cu2 87.3(2) 3_577 . ?
O8 Cu4 Cu2 87.3(2) . . ?
O2 Cu4 Cu2 78.3(2) 10_676 . ?
O2 Cu4 Cu2 78.3(2) 8_656 . ?
O3W Cu4 Cu2 180.0 . . ?
C7 O4 Cu3 121.2(7) . . ?
C8 C9 C8 121.3(11) 41_455 . ?
C6 C5 C4 113.1(8) . . ?
C10 N2 C11 119.6(9) . . ?
C13 O8 Cu4 119.6(7) . . ?
C9 C8 C9 118.7(11) 30_455 . ?
C9 C8 C10 123.3(10) 30_455 . ?
C9 C8 C10 117.9(9) . . ?
C2 C1 C2 119.9(10) 8_656 . ?
C2 C1 C3 118.5(9) 8_656 . ?
C2 C1 C3 121.6(10) . . ?
C14 O9 Cu3 122.3(7) . . ?
O1 C3 N1 121.4(9) . . ?
O1 C3 C1 121.0(9) . . ?
N1 C3 C1 117.7(9) . . ?
C3 N1 C4 119.0(8) . . ?
N1 C4 C7 112.0(8) . . ?
N1 C4 C5 111.0(8) . . ?
C7 C4 C5 105.8(7) . . ?
C13 C12 C11 114.0(8) . . ?
C1 C2 C1 120.1(10) 7_665 . ?
O5 C7 O4 126.3(9) . . ?
O5 C7 C4 118.3(10) . . ?
O4 C7 C4 115.2(9) . . ?
O9 C14 O10 126.3(9) . . ?
O9 C14 C11 115.7(9) . . ?
O10 C14 C11 117.7(9) . . ?
O7 C13 O8 125.1(9) . . ?
O7 C13 C12 119.9(9) . . ?
O8 C13 C12 114.9(10) . . ?
O6 C10 N2 120.8(9) . . ?
O6 C10 C8 121.7(9) . . ?
N2 C10 C8 117.5(9) . . ?
C14 O10 Cu1 121.3(7) . . ?
O2 C6 O3 126.3(9) . . ?
O2 C6 C5 119.6(9) . . ?
O3 C6 C5 114.1(10) . . ?
C6 O3 Cu2 119.0(7) . 7_665 ?
C7 O5 Cu1 121.5(7) . . ?
C13 O7 Cu2 124.0(7) . . ?
N2 C11 C14 112.7(8) . . ?
N2 C11 C12 110.9(9) . . ?
C14 C11 C12 106.8(8) . . ?
C6 O2 Cu4 123.3(7) . 7_665 ?

_refine_diff_density_max         2.270
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.230


_database_code_depnum_ccdc_archive 'CCDC 1005432'
#######################################################################
#
#                 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.
# 
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#  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_shelxl

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C21 H15 Cu3 N3 O18), 12.75(O)'
_chemical_formula_sum            'C21 H15 Cu3 N3 O30.75'
_chemical_formula_weight         991.99

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'

_space_group_crystal_system      cubic
_space_group_IT_number           196
_space_group_name_H-M_alt        'F 2 3'
_space_group_name_Hall           'F 2 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   34.182(3)
_cell_length_b                   34.182(3)
_cell_length_c                   34.182(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     39939(11)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       octahedra
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             4520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.351
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30141
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6736
_reflns_number_gt                6053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.984

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.073(8)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6736
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2775
_refine_ls_wR_factor_gt          0.2670
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.7500 0.2500 0.04572(4) 0.0271(4) Uani 1 2 d S T P . .
Cu2 Cu 0.71089(6) 0.0000 0.0000 0.0247(5) Uani 1 2 d S T P . .
Cu3 Cu 0.7500 0.2500 -0.03157(4) 0.0241(4) Uani 1 2 d S T P . .
Cu4 Cu 0.78901(6) 0.0000 0.0000 0.0245(4) Uani 1 2 d S T P . .
O6W O 0.9528(2) 0.0472(2) 0.0472(2) 0.037(3) Uani 1 3 d S T P . .
O1 O 0.8540(2) 0.1375(2) 0.0127(2) 0.0341(16) Uani 1 1 d . . . . .
O4 O 0.8052(2) 0.2340(2) -0.0256(2) 0.0327(15) Uani 1 1 d . . . . .
C9 C 0.5997(3) 0.1423(3) 0.0878(3) 0.0260(18) Uani 1 1 d . . . . .
H78 H 0.5928 0.1638 0.0727 0.04(3) Uiso 1 1 calc R . . . .
O1W O 0.7500 0.2500 0.1088(4) 0.079(4) Uani 1 2 d S T P . .
C5 C 0.8827(3) 0.2567(2) 0.0079(3) 0.032(2) Uani 1 1 d . . . . .
H5A H 0.8718 0.2721 -0.0132 0.05(4) Uiso 1 1 calc R . . . .
H5B H 0.8770 0.2702 0.0323 0.03(3) Uiso 1 1 calc R . . . .
O2W O 0.7500 0.2500 -0.0936(3) 0.054(3) Uani 1 2 d S T P . .
N2 N 0.6939(2) 0.1254(2) 0.0413(2) 0.0271(16) Uani 1 1 d . . . . .
O8 O 0.7864(2) 0.0555(2) 0.0088(2) 0.0325(15) Uani 1 1 d . . . . .
C8 C 0.6326(3) 0.1201(3) 0.0776(3) 0.0247(18) Uani 1 1 d . . . . .
C1 C 0.8797(3) 0.1322(3) 0.0770(3) 0.0241(17) Uani 1 1 d . . . . .
O9 O 0.7337(2) 0.1954(2) -0.0255(2) 0.0343(15) Uani 1 1 d . . . . .
C3 C 0.8683(2) 0.1548(2) 0.0414(3) 0.0242(17) Uani 1 1 d . . . . .
N1 N 0.8746(2) 0.1934(2) 0.0415(2) 0.0280(16) Uani 1 1 d . . . . .
H1N H 0.8856 0.2043 0.0613 0.300 Uiso 1 1 calc R U . . .
C4 C 0.8630(3) 0.2168(2) 0.0085(3) 0.0260(18) Uani 1 1 d . . . . .
H4 H 0.8703 0.2028 -0.0154 0.008(19) Uiso 1 1 calc R . . . .
C12 C 0.7562(2) 0.1173(3) 0.0074(3) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.9127(3) 0.1425(3) 0.1001(3) 0.0260(18) Uani 1 1 d . . . . .
H2 H 0.9275 0.1644 0.0934 0.03(3) Uiso 1 1 calc R . . . .
C7 C 0.8189(3) 0.2246(3) 0.0071(3) 0.0296(19) Uani 1 1 d . . . . .
O6 O 0.6378(2) 0.1457(2) 0.0126(2) 0.0331(16) Uani 1 1 d . . . . .
O3W O 0.8488(4) 0.0000 0.0000 0.085(6) Uani 1 2 d S T P . .
C14 C 0.7246(3) 0.1817(3) 0.0070(3) 0.0297(19) Uani 1 1 d . . . . .
O4W O 0.6508(4) 0.0000 0.0000 0.101(8) Uani 1 2 d S T P . .
C13 C 0.7546(3) 0.0737(3) 0.0030(3) 0.0302(19) Uani 1 1 d . . . . .
C10 C 0.6549(2) 0.1315(2) 0.0415(3) 0.0246(18) Uani 1 1 d . . . . .
O10 O 0.7237(2) 0.19925(19) 0.0390(2) 0.0331(15) Uani 1 1 d . . . . .
C6 C 0.9265(3) 0.2545(3) 0.0028(3) 0.0308(19) Uani 1 1 d . . . . .
O3 O 0.9441(2) 0.2863(2) 0.0089(2) 0.0340(15) Uani 1 1 d . . . . .
O5 O 0.80070(19) 0.2239(2) 0.0393(2) 0.0349(15) Uani 1 1 d . . . . .
O7 O 0.7228(2) 0.0578(2) -0.0074(2) 0.0327(15) Uani 1 1 d . . . . .
O5W O 0.5000 1.0000 1.0000 0.036(5) Uani 1 12 d S T P . .
O12W O 1.0000 0.0000 0.0000 0.035(5) Uani 1 12 d S T P . .
O7W O 0.7501(4) 0.1083(3) 0.1076(3) 0.069(2) Uani 1 1 d . . . . .
O8W O 0.5744(3) 0.0744(3) -0.0744(3) 0.060(5) Uani 1 3 d S T P . .
O9W O 0.9262(4) 0.0738(4) -0.0738(4) 0.064(5) Uani 1 3 d S T P . .
O10W O 0.8925(2) 0.0664(2) -0.0018(2) 0.0421(17) Uani 1 1 d . . . . .
O11W O 0.5665(2) 0.1074(2) -0.0020(2) 0.0406(17) Uani 1 1 d . . . . .
C11 C 0.7164(2) 0.1368(2) 0.0077(3) 0.0271(18) Uani 1 1 d . . . . .
O2 O 0.9419(2) 0.2225(2) -0.0074(2) 0.0362(17) Uani 1 1 d . . . . .
O13W O 0.5474(2) 0.0474(2) 0.0474(2) 0.036(3) Uani 1 3 d S T P . .
O14W O 0.8811(6) 0.1189(6) -0.1189(6) 0.111(8) Uani 1 3 d S T P . .
O15W O 0.6180(7) 0.1180(7) -0.1180(7) 0.30(4) Uani 1 3 d S T P . .
O16W O 0.6456(7) 0.1658(5) -0.0654(6) 0.147(8) Uani 1 1 d . . . . .
O17W O 0.8350(6) 0.1444(4) -0.0651(4) 0.115(6) Uani 1 1 d . . . . .
O18W O 0.8150(7) 0.1850(7) -0.1850(7) 0.21(2) Uani 1 3 d S T P . .
O19W O 0.7143(8) 0.1773(10) -0.1105(8) 0.212(14) Uani 1 1 d . . . . .
H2N H 0.7046 0.1160 0.0623 0.05(4) Uiso 1 1 d . . . . .
H36A H 0.7700 0.1224 0.0331 0.03(3) Uiso 1 1 d . . . . .
H36B H 0.7730 0.1282 -0.0123 0.0200 Uiso 1 1 d . U . . .
H100 H 0.7023 0.1302 -0.0155 0.01(2) Uiso 1 1 d . . . . .


_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 1.960(6) 38_655 ?
Cu1 O5 1.960(6) . ?
Cu1 O10 1.966(6) 38_655 ?
Cu1 O10 1.966(6) . ?
Cu1 O1W 2.155(13) . ?
Cu1 Cu3 2.6411(19) . ?
Cu2 O3 1.937(7) 8_656 ?
Cu2 O3 1.937(7) 10_654 ?
Cu2 O7 2.033(7) 3 ?
Cu2 O7 2.033(7) . ?
Cu2 O4W 2.054(13) . ?
Cu2 Cu4 2.669(2) . ?
Cu3 O9 1.958(7) 38_655 ?
Cu3 O9 1.958(7) . ?
Cu3 O4 1.975(7) . ?
Cu3 O4 1.975(7) 38_655 ?
Cu3 O2W 2.121(11) . ?
Cu4 O8 1.921(7) . ?
Cu4 O8 1.921(7) 3 ?
Cu4 O2 2.041(7) 10_654 ?
Cu4 O2 2.041(7) 8_656 ?
Cu4 O3W 2.045(12) . ?
O1 C3 1.246(11) . ?
O4 C7 1.254(12) . ?
C9 C8 1.379(13) 41_545 ?
C9 C8 1.399(13) . ?
C5 C6 1.508(12) . ?
C5 C4 1.523(11) . ?
N2 C10 1.348(11) . ?
N2 C11 1.436(12) . ?
O8 C13 1.268(12) . ?
C8 C9 1.379(13) 30_554 ?
C8 C10 1.498(13) . ?
C1 C2 1.381(13) 8_656 ?
C1 C2 1.420(13) . ?
C1 C3 1.491(12) . ?
O9 C14 1.245(12) . ?
C3 N1 1.338(11) . ?
N1 C4 1.438(12) . ?
C4 C7 1.530(12) . ?
C12 C13 1.499(12) . ?
C12 C11 1.516(11) . ?
C2 C1 1.381(13) 7_665 ?
C7 O5 1.264(12) . ?
O6 C10 1.248(12) . ?
C14 O10 1.246(12) . ?
C14 C11 1.559(12) . ?
C13 O7 1.266(13) . ?
C6 O3 1.258(13) . ?
C6 O2 1.261(13) . ?
O3 Cu2 1.937(7) 7_665 ?
O2 Cu4 2.041(7) 7_665 ?

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 167.2(4) 38_655 . ?
O5 Cu1 O10 89.4(3) 38_655 38_655 ?
O5 Cu1 O10 89.1(3) . 38_655 ?
O5 Cu1 O10 89.1(3) 38_655 . ?
O5 Cu1 O10 89.4(3) . . ?
O10 Cu1 O10 166.6(4) 38_655 . ?
O5 Cu1 O1W 96.4(2) 38_655 . ?
O5 Cu1 O1W 96.4(2) . . ?
O10 Cu1 O1W 96.7(2) 38_655 . ?
O10 Cu1 O1W 96.7(2) . . ?
O5 Cu1 Cu3 83.6(2) 38_655 . ?
O5 Cu1 Cu3 83.6(2) . . ?
O10 Cu1 Cu3 83.3(2) 38_655 . ?
O10 Cu1 Cu3 83.3(2) . . ?
O1W Cu1 Cu3 180.0 . . ?
O3 Cu2 O3 174.3(4) 8_656 10_654 ?
O3 Cu2 O7 91.1(3) 8_656 3 ?
O3 Cu2 O7 87.8(3) 10_654 3 ?
O3 Cu2 O7 87.8(3) 8_656 . ?
O3 Cu2 O7 91.1(3) 10_654 . ?
O7 Cu2 O7 156.9(4) 3 . ?
O3 Cu2 O4W 92.9(2) 8_656 . ?
O3 Cu2 O4W 92.9(2) 10_654 . ?
O7 Cu2 O4W 101.6(2) 3 . ?
O7 Cu2 O4W 101.6(2) . . ?
O3 Cu2 Cu4 87.1(2) 8_656 . ?
O3 Cu2 Cu4 87.1(2) 10_654 . ?
O7 Cu2 Cu4 78.4(2) 3 . ?
O7 Cu2 Cu4 78.4(2) . . ?
O4W Cu2 Cu4 180.0 . . ?
O9 Cu3 O9 167.8(4) 38_655 . ?
O9 Cu3 O4 89.0(3) 38_655 . ?
O9 Cu3 O4 89.8(3) . . ?
O9 Cu3 O4 89.8(3) 38_655 38_655 ?
O9 Cu3 O4 89.0(3) . 38_655 ?
O4 Cu3 O4 168.2(4) . 38_655 ?
O9 Cu3 O2W 96.1(2) 38_655 . ?
O9 Cu3 O2W 96.1(2) . . ?
O4 Cu3 O2W 95.9(2) . . ?
O4 Cu3 O2W 95.9(2) 38_655 . ?
O9 Cu3 Cu1 83.9(2) 38_655 . ?
O9 Cu3 Cu1 83.9(2) . . ?
O4 Cu3 Cu1 84.1(2) . . ?
O4 Cu3 Cu1 84.1(2) 38_655 . ?
O2W Cu3 Cu1 180.0 . . ?
O8 Cu4 O8 174.7(4) . 3 ?
O8 Cu4 O2 91.3(3) . 10_654 ?
O8 Cu4 O2 87.7(3) 3 10_654 ?
O8 Cu4 O2 87.7(3) . 8_656 ?
O8 Cu4 O2 91.3(3) 3 8_656 ?
O2 Cu4 O2 157.7(4) 10_654 8_656 ?
O8 Cu4 O3W 92.6(2) . . ?
O8 Cu4 O3W 92.6(2) 3 . ?
O2 Cu4 O3W 101.1(2) 10_654 . ?
O2 Cu4 O3W 101.1(2) 8_656 . ?
O8 Cu4 Cu2 87.4(2) . . ?
O8 Cu4 Cu2 87.4(2) 3 . ?
O2 Cu4 Cu2 78.9(2) 10_654 . ?
O2 Cu4 Cu2 78.9(2) 8_656 . ?
O3W Cu4 Cu2 180.0 . . ?
C7 O4 Cu3 121.2(6) . . ?
C8 C9 C8 120.9(9) 41_545 . ?
C6 C5 C4 113.4(8) . . ?
C10 N2 C11 119.5(8) . . ?
C13 O8 Cu4 119.9(6) . . ?
C9 C8 C9 119.1(9) 30_554 . ?
C9 C8 C10 122.5(9) 30_554 . ?
C9 C8 C10 118.4(8) . . ?
C2 C1 C2 119.4(9) 8_656 . ?
C2 C1 C3 118.4(8) 8_656 . ?
C2 C1 C3 122.2(8) . . ?
C14 O9 Cu3 121.6(6) . . ?
O1 C3 N1 122.1(8) . . ?
O1 C3 C1 120.1(8) . . ?
N1 C3 C1 117.8(8) . . ?
C3 N1 C4 120.3(8) . . ?
N1 C4 C5 112.7(8) . . ?
N1 C4 C7 113.2(8) . . ?
C5 C4 C7 106.3(7) . . ?
C13 C12 C11 113.9(7) . . ?
C1 C2 C1 120.6(9) 7_665 . ?
O4 C7 O5 126.7(9) . . ?
O4 C7 C4 116.0(9) . . ?
O5 C7 C4 117.0(9) . . ?
O9 C14 O10 127.3(8) . . ?
O9 C14 C11 115.4(8) . . ?
O10 C14 C11 117.1(9) . . ?
O7 C13 O8 124.8(8) . . ?
O7 C13 C12 119.0(8) . . ?
O8 C13 C12 116.2(9) . . ?
O6 C10 N2 121.3(8) . . ?
O6 C10 C8 120.9(8) . . ?
N2 C10 C8 117.8(8) . . ?
C14 O10 Cu1 121.1(6) . . ?
O3 C6 O2 126.5(8) . . ?
O3 C6 C5 114.3(9) . . ?
O2 C6 C5 119.2(9) . . ?
C6 O3 Cu2 119.2(6) . 7_665 ?
C7 O5 Cu1 121.6(6) . . ?
C13 O7 Cu2 123.6(6) . . ?
N2 C11 C12 111.5(8) . . ?
N2 C11 C14 112.1(8) . . ?
C12 C11 C14 105.8(7) . . ?
C6 O2 Cu4 122.5(6) . 7_665 ?

_refine_diff_density_max         1.982
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.193

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1005433'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C21 H15 Cu3 N3 O19), O7.5'
_chemical_formula_sum            'C21 H15 Cu3 N3 O26.5'
_chemical_formula_weight         924.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Orthorhombic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'P c n n'
_space_group_name_Hall           '-P 2ab 2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.530(3)
_cell_length_b                   20.037(3)
_cell_length_c                   21.050(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7393.8
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             3374
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.808
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19582
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7428
_reflns_number_gt                6540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1388P)²+19.1879P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7428
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.2013
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13370(3) 0.58833(3) 0.04910(2) 0.02505(18) Uani 1 1 d . . . . .
Cu2 Cu -0.02299(3) 0.66596(3) 0.06968(2) 0.02853(19) Uani 1 1 d . . . . .
O9 O 0.11256(19) 0.43425(18) -0.10870(16) 0.0351(7) Uani 1 1 d . . . . .
O2 O 0.30639(19) 0.82026(17) -0.02280(16) 0.0330(7) Uani 1 1 d . . . . .
O1 O 0.4334(3) 0.6984(4) -0.1450(2) 0.088(2) Uani 1 1 d . . . . .
O7 O 0.07029(18) 0.56458(15) -0.02492(14) 0.0260(6) Uani 1 1 d . . . . .
O1W O -0.0327(2) 0.70540(17) 0.15702(16) 0.0413(9) Uani 1 1 d . . . . .
O8 O -0.0345(2) 0.62929(18) -0.01511(15) 0.0365(8) Uani 1 1 d . . . . .
O11 O 0.3711(4) 0.6918(3) -0.3748(2) 0.093(2) Uani 1 1 d . . . . .
O3 O 0.3986(2) 0.81603(16) 0.04809(14) 0.0296(7) Uani 1 1 d . . . . .
O6 O 0.0580(2) 0.61316(19) -0.24621(15) 0.0385(8) Uani 1 1 d . . . . .
O10 O -0.01250(18) 0.41866(15) -0.10694(15) 0.0268(7) Uani 1 1 d . . . . .
N3 N 0.2851(2) 0.6144(2) -0.40297(18) 0.0341(9) Uani 1 1 d . . . . .
O13 O 0.1773(2) 0.49957(18) -0.55253(16) 0.0350(8) Uani 1 1 d . . . . .
O15 O 0.4013(2) 0.5633(2) -0.53592(18) 0.0490(10) Uani 1 1 d . . . . .
O5 O 0.4324(2) 0.5666(2) 0.07078(18) 0.0456(9) Uani 1 1 d . . . . .
O17 O 0.4122(2) 0.5415(2) -0.43176(16) 0.0395(8) Uani 1 1 d . . . . .
O4 O 0.4464(2) 0.59377(18) -0.03114(18) 0.0400(8) Uani 1 1 d . . . . .
C1 C 0.3102(3) 0.6695(3) -0.1827(2) 0.0439(14) Uani 1 1 d . . . . .
O3W O 0.1913(2) 0.6113(2) 0.12780(17) 0.0484(10) Uani 1 1 d . . . . .
C14 C -0.0217(3) 0.5673(2) -0.1085(2) 0.0281(9) Uani 1 1 d . . . . .
O12 O 0.2411(3) 0.4840(2) -0.4627(2) 0.0612(13) Uani 1 1 d . . . . .
N2 N 0.1033(2) 0.5570(2) -0.15998(18) 0.0295(8) Uani 1 1 d . . . . .
C2 C 0.2375(3) 0.6450(3) -0.1694(2) 0.0425(13) Uani 1 1 d . . . . .
C4 C 0.2131(3) 0.6326(3) -0.2819(2) 0.0361(11) Uani 1 1 d . . . . .
C11 C 0.3594(3) 0.7898(2) 0.0026(2) 0.0285(9) Uani 1 1 d . . . . .
N1 N 0.3384(2) 0.6976(2) -0.07409(17) 0.0271(8) Uani 1 1 d . . . . .
C18 C 0.3160(3) 0.6549(3) -0.3614(2) 0.0497(16) Uani 1 1 d . . . . .
C7 C 0.3659(3) 0.6909(3) -0.1318(2) 0.0458(14) Uani 1 1 d . . . . .
C21 C 0.2211(3) 0.5191(3) -0.5079(2) 0.0346(10) Uani 1 1 d . . . . .
C16 C 0.0471(3) 0.4544(2) -0.11774(18) 0.0264(9) Uani 1 1 d . . . . .
C3 C 0.1893(3) 0.6274(3) -0.2191(2) 0.0348(11) Uani 1 1 d . . . . .
C17 C 0.2874(3) 0.6528(3) -0.2948(2) 0.0417(13) Uani 1 1 d . . . . .
C6 C 0.3350(3) 0.6732(3) -0.2454(2) 0.0487(16) Uani 1 1 d . . . . .
C22 C 0.3801(3) 0.5675(3) -0.4785(2) 0.0367(11) Uani 1 1 d . . . . .
C12 C 0.1108(3) 0.5995(2) -0.2088(2) 0.0297(9) Uani 1 1 d . . . . .
C13 C 0.0318(3) 0.5235(2) -0.1470(2) 0.0264(9) Uani 1 1 d . . . . .
C19 C 0.3089(3) 0.6123(3) -0.4693(2) 0.0358(11) Uani 1 1 d . . . . .
C10 C 0.4235(3) 0.6040(3) 0.0236(2) 0.0323(10) Uani 1 1 d . . . . .
C8 C 0.3838(3) 0.7192(2) -0.0197(2) 0.0292(9) Uani 1 1 d . . . . .
C15 C 0.0079(3) 0.5885(2) -0.0439(2) 0.0260(9) Uani 1 1 d . . . . .
C20 C 0.2440(3) 0.5925(3) -0.5129(2) 0.0371(11) Uani 1 1 d . . . . .
C9 C 0.3784(3) 0.6694(2) 0.0352(2) 0.0318(10) Uani 1 1 d . . . . .
Cu3 Cu 0.49424(4) 0.51478(3) -0.56087(3) 0.0346(2) Uani 1 1 d . . . . .
O18 O 0.4907(3) 0.5567(3) -0.6565(2) 0.0725(15) Uani 1 1 d . . . . .
O2W O -0.0585(3) 0.7514(2) 0.03449(19) 0.0558(12) Uani 1 1 d . . . . .
O7W O -0.0754(4) 0.7833(4) -0.0869(3) 0.0923(19) Uani 1 1 d . . . . .
O4W O 0.3191(4) 0.5506(5) 0.1622(3) 0.113(3) Uani 1 1 d . . . . .
O6W O 0.2500 0.7500 0.1471(4) 0.101(3) Uani 1 2 d S T P . .
O5W O 0.2079(4) 0.4226(5) 0.1695(3) 0.114(3) Uani 1 1 d . . . . .
O8W O 0.1788(6) 0.2827(7) 0.1682(6) 0.176(5) Uani 1 1 d . . . . .
O9W O 0.1027(4) 0.5981(7) 0.2408(3) 0.173(5) Uani 1 1 d . . . . .
O10W O 0.1184(8) 0.7653(8) 0.2196(8) 0.223(6) Uiso 1 1 d . . . . .
O11W O 0.3491(8) 0.4166(7) 0.2118(7) 0.187(5) Uiso 1 1 d . . . . .
H14A H -0.0691 0.5433 -0.1025 0.034 Uiso 1 1 d . U . . .
H14B H -0.0329 0.6070 -0.1330 0.034 Uiso 1 1 d . U . . .
H2 H 0.2214 0.6404 -0.1276 0.051 Uiso 1 1 d . U . . .
H4 H 0.1785 0.6237 -0.3153 0.044 Uiso 1 1 d . U . . .
H1N H 0.2909 0.6888 -0.0680 0.032 Uiso 1 1 d . U . . .
H6 H 0.3834 0.6892 -0.2545 0.055 Uiso 1 1 d . U . . .
H19 H 0.3234 0.6578 -0.4812 0.043 Uiso 1 1 d . U . . .
H20A H 0.2585 0.6018 -0.5560 0.043 Uiso 1 1 d . U . . .
H20B H 0.1999 0.6198 -0.5026 0.043 Uiso 1 1 d . U . . .
H9A H 0.3254 0.6582 0.0422 0.039 Uiso 1 1 d . U . . .
H9B H 0.3978 0.6903 0.0734 0.039 Uiso 1 1 d . U . . .
H8 H 0.4389 0.7230 -0.0317 0.051 Uiso 1 1 d . U . . .
H2N H 0.1463 0.5445 -0.1328 0.053 Uiso 1 1 d . U . . .
H3N H 0.2588 0.5854 -0.3904 0.024 Uiso 1 1 d . U . . .
H13 H 0.0122 0.5129 -0.1862 0.050 Uiso 1 1 d . U . . .


_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 O13 1.922(4) 3_564 ?
Cu1 O7 1.972(3) . ?
Cu1 O3W 1.994(4) . ?
Cu1 O3 1.998(3) 2_565 ?
Cu2 O8 1.941(3) . ?
Cu2 O2W 1.966(4) . ?
Cu2 O10 1.969(3) 5_565 ?
Cu2 O1W 2.008(3) . ?
Cu2 O3 2.257(3) 2_565 ?
O9 C16 1.230(6) . ?
O2 C11 1.233(6) . ?
O1 C7 1.225(7) . ?
O7 C15 1.258(6) . ?
O8 C15 1.261(6) . ?
O11 C18 1.248(6) . ?
O3 C11 1.291(5) . ?
O3 Cu1 1.998(3) 2_565 ?
O3 Cu2 2.257(3) 2_565 ?
O6 C12 1.246(6) . ?
O10 C16 1.288(5) . ?
O10 Cu2 1.969(3) 5_565 ?
N3 C18 1.311(6) . ?
N3 C19 1.458(6) . ?
O13 C21 1.274(6) . ?
O13 Cu1 1.922(4) 3_564 ?
O15 C22 1.267(6) . ?
O15 Cu3 1.968(4) . ?
O5 C10 1.254(6) . ?
O5 Cu3 1.970(4) 3_564 ?
O17 C22 1.248(7) . ?
O17 Cu3 1.996(4) 5_664 ?
O4 C10 1.237(6) . ?
O4 Cu3 1.994(4) 7_656 ?
C1 C6 1.390(7) . ?
C1 C2 1.394(7) . ?
C1 C7 1.513(7) . ?
C14 C15 1.518(6) . ?
C14 C13 1.519(6) . ?
O12 C21 1.235(7) . ?
N2 C12 1.342(6) . ?
N2 C13 1.447(5) . ?
C2 C3 1.390(7) . ?
C4 C17 1.390(6) . ?
C4 C3 1.391(6) . ?
C11 C8 1.551(7) . ?
N1 C7 1.314(6) . ?
N1 C8 1.459(5) . ?
C18 C17 1.488(6) . ?
C21 C20 1.527(7) . ?
C16 C13 1.538(6) . ?
C3 C12 1.500(6) . ?
C17 C6 1.395(7) . ?
C22 C19 1.550(8) . ?
C19 C20 1.514(7) . ?
C10 C9 1.550(7) . ?
C8 C9 1.531(7) . ?
Cu3 O5 1.970(4) 3_564 ?
Cu3 O4 1.994(4) 7_655 ?
Cu3 O17 1.996(4) 5_664 ?
Cu3 O18 2.182(5) . ?
Cu3 Cu3 2.6378(12) 5_664 ?

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
O13 Cu1 O7 91.89(14) 3_564 . ?
O13 Cu1 O3W 88.76(16) 3_564 . ?
O7 Cu1 O3W 175.92(16) . . ?
O13 Cu1 O3 172.81(15) 3_564 2_565 ?
O7 Cu1 O3 93.64(13) . 2_565 ?
O3W Cu1 O3 86.05(16) . 2_565 ?
O8 Cu2 O2W 87.14(17) . . ?
O8 Cu2 O10 94.20(14) . 5_565 ?
O2W Cu2 O10 178.65(15) . 5_565 ?
O8 Cu2 O1W 169.14(16) . . ?
O2W Cu2 O1W 88.60(16) . . ?
O10 Cu2 O1W 90.05(13) 5_565 . ?
O8 Cu2 O3 88.62(14) . 2_565 ?
O2W Cu2 O3 95.24(17) . 2_565 ?
O10 Cu2 O3 84.98(12) 5_565 2_565 ?
O1W Cu2 O3 101.72(14) . 2_565 ?
C15 O7 Cu1 130.4(3) . . ?
C15 O8 Cu2 128.7(3) . . ?
C11 O3 Cu1 104.3(3) . 2_565 ?
C11 O3 Cu2 136.8(3) . 2_565 ?
Cu1 O3 Cu2 96.79(13) 2_565 2_565 ?
C16 O10 Cu2 107.0(3) . 5_565 ?
C18 N3 C19 122.7(4) . . ?
C21 O13 Cu1 119.6(3) . 3_564 ?
C22 O15 Cu3 122.0(4) . . ?
C10 O5 Cu3 118.6(3) . 3_564 ?
C22 O17 Cu3 123.0(3) . 5_664 ?
C10 O4 Cu3 126.4(3) . 7_656 ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C7 117.1(4) . . ?
C2 C1 C7 123.2(4) . . ?
C15 C14 C13 115.3(4) . . ?
C12 N2 C13 121.7(4) . . ?
C3 C2 C1 119.5(4) . . ?
C17 C4 C3 119.3(4) . . ?
O2 C11 O3 121.4(4) . . ?
O2 C11 C8 121.9(4) . . ?
O3 C11 C8 116.7(4) . . ?
C7 N1 C8 123.7(4) . . ?
O11 C18 N3 122.3(5) . . ?
O11 C18 C17 119.4(5) . . ?
N3 C18 C17 118.1(4) . . ?
O1 C7 N1 123.5(5) . . ?
O1 C7 C1 119.9(5) . . ?
N1 C7 C1 116.5(4) . . ?
O12 C21 O13 124.3(5) . . ?
O12 C21 C20 121.7(5) . . ?
O13 C21 C20 113.8(4) . . ?
O9 C16 O10 123.2(4) . . ?
O9 C16 C13 121.3(4) . . ?
O10 C16 C13 115.4(4) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 C12 122.9(4) . . ?
C4 C3 C12 116.1(4) . . ?
C4 C17 C6 119.9(4) . . ?
C4 C17 C18 120.5(4) . . ?
C6 C17 C18 119.5(4) . . ?
C1 C6 C17 120.4(4) . . ?
O17 C22 O15 126.3(5) . . ?
O17 C22 C19 120.4(4) . . ?
O15 C22 C19 113.2(5) . . ?
O6 C12 N2 123.3(4) . . ?
O6 C12 C3 120.6(4) . . ?
N2 C12 C3 116.0(4) . . ?
N2 C13 C14 111.5(4) . . ?
N2 C13 C16 110.0(4) . . ?
C14 C13 C16 114.5(3) . . ?
N3 C19 C20 111.9(4) . . ?
N3 C19 C22 111.5(4) . . ?
C20 C19 C22 112.2(4) . . ?
O4 C10 O5 126.8(5) . . ?
O4 C10 C9 116.9(4) . . ?
O5 C10 C9 116.3(4) . . ?
N1 C8 C9 111.4(4) . . ?
N1 C8 C11 111.0(4) . . ?
C9 C8 C11 110.4(4) . . ?
O7 C15 O8 127.4(4) . . ?
O7 C15 C14 118.4(4) . . ?
O8 C15 C14 114.2(4) . . ?
C19 C20 C21 114.1(4) . . ?
C8 C9 C10 113.6(4) . . ?
O15 Cu3 O5 88.96(19) . 3_564 ?
O15 Cu3 O4 87.45(18) . 7_655 ?
O5 Cu3 O4 167.79(16) 3_564 7_655 ?
O15 Cu3 O17 168.42(16) . 5_664 ?
O5 Cu3 O17 88.67(18) 3_564 5_664 ?
O4 Cu3 O17 92.52(16) 7_655 5_664 ?
O15 Cu3 O18 91.84(19) . . ?
O5 Cu3 O18 101.8(2) 3_564 . ?
O4 Cu3 O18 89.9(2) 7_655 . ?
O17 Cu3 O18 99.74(18) 5_664 . ?
O15 Cu3 Cu3 85.13(12) . 5_664 ?
O5 Cu3 Cu3 87.65(11) 3_564 5_664 ?
O4 Cu3 Cu3 80.41(11) 7_655 5_664 ?
O17 Cu3 Cu3 83.44(10) 5_664 5_664 ?
O18 Cu3 Cu3 170.00(17) . 5_664 ?

_refine_diff_density_max         1.681
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1005434'
