# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_y898_1_0m_sq1
_audit_block_doi                 10.5517/cczz0vs
_database_code_depnum_ccdc_archive 'CCDC 922586'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201309778 2014
_audit_update_record             
;
2013-01-30 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
#TrackingRef 'MPAF-1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H15 Cu6 N6 O19'
_chemical_formula_weight         1180.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2468 0.4709 '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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+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'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+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'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+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'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+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'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-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'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'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'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+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'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+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'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+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'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+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'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'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'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-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'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   44.588(3)
_cell_length_b                   44.588(3)
_cell_length_c                   44.588(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     88647(12)
_cell_formula_units_Z            32
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18592
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9976
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            136927
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         0.75
_diffrn_reflns_theta_max         15.99
_reflns_number_total             5260
_reflns_number_gt                4481
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 (Bruker, 2010)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.1489P)²+155.2668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5260
_refine_ls_number_parameters     170
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2133
_refine_ls_wR_factor_gt          0.2084
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.181
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.332247(9) 0.0000 0.167753(9) 0.0192(2) Uani 1 4 d S . .
Cu2 Cu 0.374137(9) 0.0000 0.125863(9) 0.0206(2) Uani 1 4 d S . .
O5 O 0.29855(7) 0.0000 0.20145(7) 0.0503(13) Uani 1 4 d S . .
O7 O 0.35738(5) -0.03082(5) 0.18628(5) 0.0372(5) Uani 1 1 d . . .
C6 C 0.42107(7) -0.07893(7) 0.17641(9) 0.0320(9) Uani 1 2 d S A .
H6 H 0.4279 -0.0721 0.1574 0.038 Uiso 1 2 calc SR . .
C7 C 0.39709(7) -0.06481(7) 0.19025(7) 0.0353(7) Uani 1 1 d . . .
C11 C 0.38087(7) -0.04026(6) 0.17460(7) 0.0287(6) Uani 1 1 d . A .
Cu3A Cu 0.33901(8) -0.10843(9) 0.33901(8) 0.1075(14) Uani 0.637(8) 2 d SPU A 1
C8B C 0.3962(4) -0.1038(4) 0.2269(5) 0.047(5) Uani 0.363(8) 2 d SPU A 2
C9B C 0.3833(3) -0.0780(3) 0.2143(3) 0.023(2) Uani 0.363(8) 1 d PU A 2
H9B H 0.3653 -0.0699 0.2223 0.027 Uiso 0.363(8) 1 calc PR A 2
C12A C 0.3946(2) -0.1054(2) 0.2653(3) 0.051(3) Uani 0.637(8) 2 d SPU A 1
C15A C 0.37178(19) -0.0941(2) 0.2821(2) 0.063(2) Uani 0.637(8) 1 d PU A 1
H15A H 0.3595 -0.0777 0.2765 0.076 Uiso 0.637(8) 1 calc PR A 1
N20A N 0.36915(18) -0.10960(19) 0.30802(18) 0.074(3) Uani 0.637(8) 1 d PU A 1
O1 O 0.3277(2) -0.0632(3) 0.3277(2) 0.116(4) Uani 0.637(8) 2 d SPU A 1
O8 O 0.3582(3) -0.1418(3) 0.3582(3) 0.100(4) Uani 0.637(8) 6 d SPU A 1
Cu3B Cu 0.32430(19) -0.1256(2) 0.32430(19) 0.137(3) Uani 0.363(8) 2 d SPU A 2
C12B C 0.3855(3) -0.1145(3) 0.2559(4) 0.044(4) Uani 0.363(8) 2 d SPDU A 2
C15B C 0.3605(3) -0.1067(3) 0.2724(3) 0.059(4) Uani 0.363(8) 1 d PDU A 2
H15B H 0.3471 -0.0911 0.2667 0.070 Uiso 0.363(8) 1 calc PR A 2
N20B N 0.3572(3) -0.1228(3) 0.2962(3) 0.063(3) Uani 0.363(8) 1 d PDU A 2
O3 O 0.39242(5) -0.03080(5) 0.15070(5) 0.0370(5) Uani 1 1 d . . .
O2 O 0.40798(9) 0.0072(3) 0.09202(9) 0.057(5) Uani 0.50 2 d SP . .
O6 O 0.3070(4) -0.0845(4) 0.3070(4) 0.103(5) Uani 0.363(8) 2 d SPU . .
O10 O 0.3346(4) -0.1654(4) 0.3346(4) 0.065(5) Uani 0.363(8) 6 d SPU . .
C8A C 0.4034(2) -0.0966(2) 0.2343(2) 0.038(2) Uani 0.637(8) 2 d SPU A 1
C9A C 0.38994(18) -0.0731(2) 0.2208(2) 0.0369(19) Uani 0.637(8) 1 d PU A 1
H9A H 0.3755 -0.0618 0.2316 0.044 Uiso 0.637(8) 1 calc PR A 1


_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 O7 1.956(2) 105 ?
Cu1 O7 1.956(2) 167 ?
Cu1 O7 1.956(2) . ?
Cu1 O7 1.956(2) 72 ?
Cu1 O5 2.125(4) . ?
Cu1 Cu2 2.6415(8) . ?
Cu2 O3 1.944(2) 105 ?
Cu2 O3 1.944(2) . ?
Cu2 O3 1.9437(19) 167 ?
Cu2 O3 1.944(2) 72 ?
Cu2 O2 2.158(6) 105 ?
Cu2 O2 2.158(6) . ?
O7 C11 1.243(3) . ?
C6 C7 1.386(3) 188_545 ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C9B 1.370(13) . ?
C7 C9A 1.448(9) . ?
C7 C11 1.486(4) . ?
C11 O3 1.256(3) . ?
Cu3A O8 1.918(2) . ?
Cu3A N20A 1.928(6) 120 ?
Cu3A N20A 1.928(6) . ?
Cu3A O1 2.137(10) . ?
Cu3A O6 2.281(18) . ?
C8B C9B 1.403(16) 188_545 ?
C8B C9B 1.403(16) . ?
C8B C12B 1.46(3) . ?
C9B H9B 0.9500 . ?
C12A C15A 1.361(9) 188_545 ?
C12A C15A 1.361(9) . ?
C12A C8A 1.488(14) . ?
C15A N20A 1.350(9) . ?
C15A H15A 0.9500 . ?
N20A N20A 1.340(13) 188_545 ?
O1 O6 1.61(2) . ?
O8 Cu3A 1.918(2) 84_545 ?
O8 Cu3A 1.918(2) 35_545 ?
Cu3B O10 1.890(9) . ?
Cu3B N20B 1.935(10) 120 ?
Cu3B N20B 1.935(10) . ?
Cu3B O6 2.131(17) . ?
C12B C15B 1.377(16) 188_545 ?
C12B C15B 1.377(16) . ?
C15B N20B 1.290(15) . ?
C15B H15B 0.9500 . ?
N20B N20B 1.26(2) 188_545 ?
O2 O2 0.64(3) 105 ?
O10 Cu3B 1.890(9) 35_545 ?
O10 Cu3B 1.890(9) 84_545 ?
C8A C9A 1.349(11) 188_545 ?
C8A C9A 1.349(11) . ?
C9A H9A 0.9500 . ?

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
O7 Cu1 O7 167.77(12) 105 167 ?
O7 Cu1 O7 89.24(16) 105 . ?
O7 Cu1 O7 89.46(16) 167 . ?
O7 Cu1 O7 89.46(16) 105 72 ?
O7 Cu1 O7 89.24(16) 167 72 ?
O7 Cu1 O7 167.77(12) . 72 ?
O7 Cu1 O5 96.11(6) 105 . ?
O7 Cu1 O5 96.11(6) 167 . ?
O7 Cu1 O5 96.11(6) . . ?
O7 Cu1 O5 96.11(6) 72 . ?
O7 Cu1 Cu2 83.89(6) 105 . ?
O7 Cu1 Cu2 83.89(6) 167 . ?
O7 Cu1 Cu2 83.89(6) . . ?
O7 Cu1 Cu2 83.89(6) 72 . ?
O5 Cu1 Cu2 180.00(11) . . ?
O3 Cu2 O3 89.93(15) 105 . ?
O3 Cu2 O3 167.78(12) 105 167 ?
O3 Cu2 O3 88.77(15) . 167 ?
O3 Cu2 O3 88.77(15) 105 72 ?
O3 Cu2 O3 167.78(12) . 72 ?
O3 Cu2 O3 89.93(15) 167 72 ?
O3 Cu2 O2 102.1(3) 105 105 ?
O3 Cu2 O2 90.0(3) . 105 ?
O3 Cu2 O2 90.0(3) 167 105 ?
O3 Cu2 O2 102.1(3) 72 105 ?
O3 Cu2 O2 90.0(3) 105 . ?
O3 Cu2 O2 102.1(3) . . ?
O3 Cu2 O2 102.1(3) 167 . ?
O3 Cu2 O2 90.0(3) 72 . ?
O2 Cu2 O2 17.1(7) 105 . ?
O3 Cu2 Cu1 83.89(6) 105 . ?
O3 Cu2 Cu1 83.89(6) . . ?
O3 Cu2 Cu1 83.89(6) 167 . ?
O3 Cu2 Cu1 83.89(6) 72 . ?
O2 Cu2 Cu1 171.5(4) 105 . ?
O2 Cu2 Cu1 171.5(4) . . ?
C11 O7 Cu1 122.93(19) . . ?
C7 C6 C7 120.2(4) 188_545 . ?
C7 C6 H6 119.9 188_545 . ?
C7 C6 H6 119.9 . . ?
C9B C7 C6 120.0(5) . . ?
C6 C7 C9A 118.2(4) . . ?
C9B C7 C11 117.8(5) . . ?
C6 C7 C11 120.0(3) . . ?
C9A C7 C11 121.5(4) . . ?
O7 C11 O3 125.9(3) . . ?
O7 C11 C7 117.6(2) . . ?
O3 C11 C7 116.5(2) . . ?
O8 Cu3A N20A 89.31(19) . 120 ?
O8 Cu3A N20A 89.31(19) . . ?
N20A Cu3A N20A 176.5(6) 120 . ?
O8 Cu3A O1 160.3(8) . . ?
N20A Cu3A O1 91.2(2) 120 . ?
N20A Cu3A O1 91.2(2) . . ?
O8 Cu3A O6 157.1(9) . . ?
N20A Cu3A O6 90.0(2) 120 . ?
N20A Cu3A O6 90.0(2) . . ?
O1 Cu3A O6 42.6(6) . . ?
C9B C8B C9B 120.8(19) 188_545 . ?
C9B C8B C12B 119.2(10) 188_545 . ?
C9B C8B C12B 119.2(10) . . ?
C7 C9B C8B 118.8(12) . . ?
C7 C9B H9B 120.6 . . ?
C8B C9B H9B 120.6 . . ?
C15A C12A C15A 104.4(9) 188_545 . ?
C15A C12A C8A 127.7(5) 188_545 . ?
C15A C12A C8A 127.7(5) . . ?
N20A C15A C12A 110.3(6) . . ?
N20A C15A H15A 124.8 . . ?
C12A C15A H15A 124.8 . . ?
N20A N20A C15A 107.5(4) 188_545 . ?
N20A N20A Cu3A 120.79(19) 188_545 . ?
C15A N20A Cu3A 131.2(5) . . ?
O6 O1 Cu3A 73.5(8) . . ?
Cu3A O8 Cu3A 119.53(16) 84_545 35_545 ?
Cu3A O8 Cu3A 119.53(16) 84_545 . ?
Cu3A O8 Cu3A 119.53(16) 35_545 . ?
O10 Cu3B N20B 91.9(3) . 120 ?
O10 Cu3B N20B 91.9(3) . . ?
N20B Cu3B N20B 168.3(10) 120 . ?
O10 Cu3B O6 169.4(13) . . ?
N20B Cu3B O6 89.1(3) 120 . ?
N20B Cu3B O6 89.1(3) . . ?
C15B C12B C15B 97.2(14) 188_545 . ?
C15B C12B C8B 130.8(8) 188_545 . ?
C15B C12B C8B 130.8(8) . . ?
N20B C15B C12B 112.9(11) . . ?
N20B C15B H15B 123.5 . . ?
C12B C15B H15B 123.5 . . ?
N20B N20B C15B 108.2(7) 188_545 . ?
N20B N20B Cu3B 119.4(3) 188_545 . ?
C15B N20B Cu3B 131.0(9) . . ?
C11 O3 Cu2 123.28(19) . . ?
O2 O2 Cu2 81.5(4) 105 . ?
O1 O6 Cu3B 95.3(10) . . ?
O1 O6 Cu3A 63.9(8) . . ?
Cu3B O10 Cu3B 113.4(7) 35_545 84_545 ?
Cu3B O10 Cu3B 113.4(7) 35_545 . ?
Cu3B O10 Cu3B 113.4(7) 84_545 . ?
C9A C8A C9A 119.5(11) 188_545 . ?
C9A C8A C12A 120.1(5) 188_545 . ?
C9A C8A C12A 120.1(5) . . ?
C8A C9A C7 121.4(8) . . ?
C8A C9A H9A 119.3 . . ?
C7 C9A H9A 119.3 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        15.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.122

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
_platon_squeeze_void_content
1 -0.005 -0.013 -0.006 61143 33973 ' '
_platon_squeeze_details          
;
;

