# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_sad
#TrackingRef 'sad.cif'


# start Validation Reply Form

_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals were very small and weakly diffracting with no useful data observed beyond theta = 17.26\%
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 17.26 Deg.
RESPONSE: Crystals were very small and weakly diffracting with no useful data observed beyond theta = 17.26\%
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C30 H18 Cu3 N10 O15'
_chemical_formula_sum            'C30 H18 Cu3 N10 O15'
_chemical_formula_weight         949.16

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'


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.004 -0.015 -0.004 22228 8274 ' '

_platon_squeeze_details          
;
The Platon SQUEEZE procedure was applied to recover 141 electrons per
unit cell in one void (total volume 22228 A3); that is 517 electrons
per formula unit. Lattice solvent water molecules (10 electrons/H2O) and
N,N-Dimethylacetamide (48 electrons/DMA) were present, and the electrons
recovered by SQUEEZE have been assigned as 13 water molecules and 8 DMA
molecules per formula unit. These water molecules have been included
in the formula for the calculation of intensive properties.
;


_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/m

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

_cell_length_a                   28.1527(16)
_cell_length_b                   28.1527(16)
_cell_length_c                   41.070(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     32551(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5073
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      17.26

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    0.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7600
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_T_max  0.6594
_exptl_absorpt_process_details   Process-auto

_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36217
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         17.26
_reflns_number_total             5073
_reflns_number_gt                3916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL

_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)+(0.0862P)²+0.0000P] 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         5073
_refine_ls_number_parameters     531
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001

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 0.63314(4) -0.09079(4) 0.0000 0.048(3) Uani 1 2 d SD . .
Cu2 Cu 0.72477(4) -0.06960(4) 0.0000 0.049(3) Uani 1 2 d S . .
Cu3 Cu 0.82744(3) 0.10072(3) 0.13690(2) 0.050(3) Uani 1 1 d . . .
Cu4 Cu 0.76972(3) 0.13507(3) 0.18213(2) 0.049(3) Uani 1 1 d . . .
N1 N 0.4980(4) 0.1914(3) 0.1529(2) 0.131(5) Uani 1 1 d . . .
N2 N 0.4921(4) 0.1360(4) 0.1097(2) 0.124(5) Uani 1 1 d U . .
N3 N 0.5647(3) 0.1437(4) 0.1408(3) 0.149(5) Uani 1 1 d . . .
N4 N 0.5704(3) 0.1949(5) 0.1811(3) 0.167(6) Uani 1 1 d . . .
N5 N 0.5019(4) 0.2434(3) 0.1985(2) 0.133(5) Uani 1 1 d U . .
N6 N 0.4352(3) 0.2406(3) 0.1681(2) 0.129(5) Uani 1 1 d U . .
N7 N 0.4281(4) 0.1805(4) 0.1231(2) 0.136(5) Uani 1 1 d . . .
N8 N 0.5573(4) 0.0897(4) 0.0971(2) 0.125(5) Uani 1 1 d U . .
H8 H 0.5376 0.0767 0.0838 0.080 Uiso 1 1 calc . . .
N9 N 0.5732(3) 0.2434(4) 0.2253(2) 0.154(6) Uani 1 1 d . . .
H9 H 0.6027 0.2356 0.2249 0.080 Uiso 1 1 calc . . .
N10 N 0.3660(4) 0.2318(3) 0.1383(2) 0.133(5) Uani 1 1 d . . .
H10 H 0.3594 0.2580 0.1481 0.080 Uiso 1 1 calc . . .
O1 O 0.6271(2) -0.0427(2) 0.03253(13) 0.067(4) Uani 1 1 d . . .
O2 O 0.7049(2) -0.02404(19) 0.03320(12) 0.071(4) Uani 1 1 d . . .
O3 O 0.7680(2) 0.07911(18) 0.11675(12) 0.066(3) Uani 1 1 d . . .
O4 O 0.71874(19) 0.11235(19) 0.15359(14) 0.068(4) Uani 1 1 d . . .
O5 O 0.42868(19) 0.27553(19) 0.29861(12) 0.059(3) Uani 1 1 d . . .
O6 O 0.45581(17) 0.3274(2) 0.33526(14) 0.062(4) Uani 1 1 d . . .
O7 O 0.62240(16) 0.37107(18) 0.33670(13) 0.069(3) Uani 1 1 d . . .
O8 O 0.67178(18) 0.34614(18) 0.29673(11) 0.063(3) Uani 1 1 d . . .
O9 O 0.3471(2) 0.13461(18) 0.03473(12) 0.064(3) Uani 1 1 d . . .
O10 O 0.2712(2) 0.1183(2) 0.03369(12) 0.062(4) Uani 1 1 d . . .
O11 O 0.1646(2) 0.1811(2) 0.11711(13) 0.071(4) Uani 1 1 d . . .
O12 O 0.1932(2) 0.2262(2) 0.15719(15) 0.070(4) Uani 1 1 d . . .
O1W O 0.55961(12) -0.1129(3) 0.0000 0.125(5) Uani 1 2 d SDU . .
O2W O 0.7978(3) -0.0498(3) 0.0000 0.125(5) Uani 1 2 d S . .
O3W O 0.8743(2) 0.0736(3) 0.09931(15) 0.138(4) Uani 1 1 d . . .
O4W O 0.7216(2) 0.1639(2) 0.21946(16) 0.119(4) Uani 1 1 d . . .
C1 C 0.4712(6) 0.1663(6) 0.1274(3) 0.119(5) Uani 1 1 d U . .
C2 C 0.5390(5) 0.1224(6) 0.1157(3) 0.123(5) Uani 1 1 d U . .
C3 C 0.5465(5) 0.1776(5) 0.1579(4) 0.118(5) Uani 1 1 d U . .
C4 C 0.5476(6) 0.2254(6) 0.2011(4) 0.140(5) Uani 1 1 d U . .
C5 C 0.4779(5) 0.2247(5) 0.1740(3) 0.114(5) Uani 1 1 d U . .
C6 C 0.4108(5) 0.2162(5) 0.1432(3) 0.121(5) Uani 1 1 d U . .
C7 C 0.6022(5) 0.0727(4) 0.0953(3) 0.104(5) Uani 1 1 d U . .
C8 C 0.6095(4) 0.0365(4) 0.0731(2) 0.087(4) Uani 1 1 d U . .
H8B H 0.5836 0.0233 0.0624 0.104 Uiso 1 1 calc R . .
C9 C 0.6558(4) 0.0194(3) 0.0665(2) 0.063(4) Uani 1 1 d U . .
C10 C 0.6935(3) 0.0391(4) 0.0847(2) 0.063(4) Uani 1 1 d . . .
H10B H 0.7245 0.0290 0.0809 0.076 Uiso 1 1 calc R . .
C11 C 0.6849(4) 0.0732(3) 0.1082(2) 0.066(4) Uani 1 1 d . . .
C12 C 0.6394(5) 0.0897(3) 0.1136(3) 0.101(5) Uani 1 1 d . . .
H12A H 0.6339 0.1124 0.1296 0.121 Uiso 1 1 calc R . .
C13 C 0.6609(4) -0.0190(3) 0.0428(2) 0.061(4) Uani 1 1 d U . .
C14 C 0.7261(4) 0.0891(3) 0.1290(3) 0.072(4) Uani 1 1 d U . .
C15 C 0.5601(4) 0.2734(3) 0.2520(2) 0.085(4) Uani 1 1 d U . .
C16 C 0.5145(3) 0.2772(3) 0.2670(2) 0.075(4) Uani 1 1 d U . .
H16A H 0.4881 0.2624 0.2580 0.090 Uiso 1 1 calc R . .
C17 C 0.5108(4) 0.3036(3) 0.2952(2) 0.069(4) Uani 1 1 d U . .
C18 C 0.5462(4) 0.3284(3) 0.30843(19) 0.052(4) Uani 1 1 d . . .
H18A H 0.5413 0.3466 0.3270 0.062 Uiso 1 1 calc R . .
C19 C 0.5897(3) 0.3265(3) 0.2940(2) 0.052(4) Uani 1 1 d . . .
C20 C 0.5978(3) 0.2988(3) 0.2676(3) 0.095(4) Uani 1 1 d U . .
H20A H 0.6285 0.2962 0.2594 0.114 Uiso 1 1 calc R . .
C21 C 0.4621(4) 0.3023(3) 0.3104(3) 0.067(4) Uani 1 1 d U . .
C22 C 0.6315(3) 0.3489(3) 0.3101(2) 0.049(4) Uani 1 1 d U . .
C23 C 0.3282(4) 0.2129(3) 0.1199(3) 0.085(4) Uani 1 1 d U . .
C24 C 0.3362(3) 0.1884(3) 0.0901(2) 0.071(4) Uani 1 1 d U . .
H24 H 0.3664 0.1860 0.0810 0.085 Uiso 1 1 calc R . .
C25 C 0.2979(4) 0.1685(3) 0.0755(2) 0.059(4) Uani 1 1 d U . .
C26 C 0.2520(3) 0.1733(3) 0.0879(2) 0.055(4) Uani 1 1 d U . .
H26A H 0.2264 0.1593 0.0773 0.065 Uiso 1 1 calc R . .
C27 C 0.2450(4) 0.1983(3) 0.1153(3) 0.057(4) Uani 1 1 d U . .
C28 C 0.2832(4) 0.2176(3) 0.1317(2) 0.081(4) Uani 1 1 d U . .
H28A H 0.2782 0.2340 0.1511 0.098 Uiso 1 1 calc R . .
C29 C 0.3066(4) 0.1388(3) 0.0458(2) 0.058(4) Uani 1 1 d . . .
C30 C 0.1983(4) 0.2048(4) 0.1330(3) 0.066(4) Uani 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 O1 1.909(6) . ?
Cu1 O1 1.909(6) 10 ?
Cu1 O9 1.966(6) 9_655 ?
Cu1 O9 1.966(6) 2_655 ?
Cu1 O1W 2.162(2) . ?
Cu1 Cu2 2.6479(16) . ?
Cu2 O10 1.952(6) 9_655 ?
Cu2 O10 1.952(6) 2_655 ?
Cu2 O2 1.954(6) . ?
Cu2 O2 1.954(6) 10 ?
Cu2 O2W 2.129(8) . ?
Cu3 O7 1.950(5) 13_655 ?
Cu3 O6 1.960(5) 15 ?
Cu3 O3 1.962(5) . ?
Cu3 O11 1.989(6) 3_655 ?
Cu3 O3W 2.170(5) . ?
Cu3 Cu4 2.6508(12) . ?
Cu4 O12 1.934(6) 3_655 ?
Cu4 O8 1.936(5) 13_655 ?
Cu4 O4 1.960(5) . ?
Cu4 O5 1.968(5) 15 ?
Cu4 O4W 2.200(7) . ?
N1 C5 1.395(14) . ?
N1 C3 1.436(13) . ?
N1 C1 1.471(13) . ?
N2 C1 1.268(13) . ?
N2 C2 1.397(13) . ?
N3 C3 1.292(12) . ?
N3 C2 1.394(12) . ?
N4 C3 1.260(12) . ?
N4 C4 1.352(15) . ?
N5 C5 1.322(13) . ?
N5 C4 1.386(14) . ?
N6 C5 1.304(13) . ?
N6 C6 1.410(12) . ?
N7 C1 1.289(13) . ?
N7 C6 1.389(13) . ?
N8 C2 1.302(13) . ?
N8 C7 1.352(11) . ?
N8 H8 0.8600 . ?
N9 C4 1.329(13) . ?
N9 C15 1.432(11) . ?
N9 H9 0.8600 . ?
N10 C6 1.351(13) . ?
N10 C23 1.408(11) . ?
N10 H10 0.8600 . ?
O1 C13 1.238(10) . ?
O2 C13 1.305(10) . ?
O3 C14 1.314(9) . ?
O4 C14 1.222(10) . ?
O5 C21 1.299(9) . ?
O5 Cu4 1.968(5) 16_545 ?
O6 C21 1.255(9) . ?
O6 Cu3 1.960(5) 16_545 ?
O7 C22 1.283(8) . ?
O7 Cu3 1.950(5) 13_655 ?
O8 C22 1.264(9) . ?
O8 Cu4 1.936(5) 13_655 ?
O9 C29 1.234(9) . ?
O9 Cu1 1.966(6) 9_655 ?
O10 C29 1.253(9) . ?
O10 Cu2 1.952(6) 9_655 ?
O11 C30 1.329(10) . ?
O11 Cu3 1.989(6) 4_565 ?
O12 C30 1.172(10) . ?
O12 Cu4 1.935(6) 4_565 ?
C7 C12 1.375(11) . ?
C7 C8 1.383(11) . ?
C8 C9 1.418(11) . ?
C8 H8B 0.9300 . ?
C9 C10 1.412(10) . ?
C9 C13 1.463(11) . ?
C10 C11 1.386(10) . ?
C10 H10B 0.9300 . ?
C11 C12 1.380(11) . ?
C11 C14 1.506(12) . ?
C12 H12A 0.9300 . ?
C15 C16 1.428(11) . ?
C15 C20 1.429(11) . ?
C16 C17 1.380(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.334(10) . ?
C17 C21 1.506(12) . ?
C18 C19 1.362(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.356(10) . ?
C19 C22 1.488(10) . ?
C20 H20A 0.9300 . ?
C23 C28 1.362(11) . ?
C23 C24 1.426(11) . ?
C24 C25 1.357(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(10) . ?
C25 C29 1.497(11) . ?
C26 C27 1.340(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.381(10) . ?
C27 C30 1.513(12) . ?
C28 H28A 0.9300 . ?

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
O1 Cu1 O1 88.8(3) . 10 ?
O1 Cu1 O9 167.9(3) . 9_655 ?
O1 Cu1 O9 87.8(2) 10 9_655 ?
O1 Cu1 O9 87.8(2) . 2_655 ?
O1 Cu1 O9 167.9(3) 10 2_655 ?
O9 Cu1 O9 93.0(3) 9_655 2_655 ?
O1 Cu1 O1W 96.8(3) . . ?
O1 Cu1 O1W 96.8(3) 10 . ?
O9 Cu1 O1W 95.2(3) 9_655 . ?
O9 Cu1 O1W 95.2(3) 2_655 . ?
O1 Cu1 Cu2 85.85(18) . . ?
O1 Cu1 Cu2 85.85(18) 10 . ?
O9 Cu1 Cu2 82.30(19) 9_655 . ?
O9 Cu1 Cu2 82.30(19) 2_655 . ?
O1W Cu1 Cu2 176.3(3) . . ?
O10 Cu2 O10 90.3(3) 9_655 2_655 ?
O10 Cu2 O2 166.6(3) 9_655 . ?
O10 Cu2 O2 89.1(2) 2_655 . ?
O10 Cu2 O2 89.1(2) 9_655 10 ?
O10 Cu2 O2 166.6(3) 2_655 10 ?
O2 Cu2 O2 88.5(3) . 10 ?
O10 Cu2 O2W 97.4(3) 9_655 . ?
O10 Cu2 O2W 97.4(3) 2_655 . ?
O2 Cu2 O2W 96.0(3) . . ?
O2 Cu2 O2W 96.0(3) 10 . ?
O10 Cu2 Cu1 84.14(19) 9_655 . ?
O10 Cu2 Cu1 84.14(19) 2_655 . ?
O2 Cu2 Cu1 82.45(19) . . ?
O2 Cu2 Cu1 82.45(19) 10 . ?
O2W Cu2 Cu1 177.8(3) . . ?
O7 Cu3 O6 90.4(2) 13_655 15 ?
O7 Cu3 O3 168.0(2) 13_655 . ?
O6 Cu3 O3 89.6(2) 15 . ?
O7 Cu3 O11 86.9(2) 13_655 3_655 ?
O6 Cu3 O11 166.6(3) 15 3_655 ?
O3 Cu3 O11 90.3(2) . 3_655 ?
O7 Cu3 O3W 95.7(2) 13_655 . ?
O6 Cu3 O3W 97.4(3) 15 . ?
O3 Cu3 O3W 96.3(3) . . ?
O11 Cu3 O3W 95.9(3) 3_655 . ?
O7 Cu3 Cu4 84.58(15) 13_655 . ?
O6 Cu3 Cu4 83.50(17) 15 . ?
O3 Cu3 Cu4 83.46(18) . . ?
O11 Cu3 Cu4 83.21(19) 3_655 . ?
O3W Cu3 Cu4 179.0(2) . . ?
O12 Cu4 O8 87.5(2) 3_655 13_655 ?
O12 Cu4 O4 90.2(2) 3_655 . ?
O8 Cu4 O4 168.6(2) 13_655 . ?
O12 Cu4 O5 168.4(3) 3_655 15 ?
O8 Cu4 O5 89.9(2) 13_655 15 ?
O4 Cu4 O5 90.2(2) . 15 ?
O12 Cu4 O4W 95.4(2) 3_655 . ?
O8 Cu4 O4W 96.3(2) 13_655 . ?
O4 Cu4 O4W 95.0(2) . . ?
O5 Cu4 O4W 96.2(2) 15 . ?
O12 Cu4 Cu3 84.33(18) 3_655 . ?
O8 Cu4 Cu3 83.83(15) 13_655 . ?
O4 Cu4 Cu3 84.88(19) . . ?
O5 Cu4 Cu3 84.15(17) 15 . ?
O4W Cu4 Cu3 179.65(18) . . ?
C5 N1 C3 118.6(11) . . ?
C5 N1 C1 123.8(12) . . ?
C3 N1 C1 117.4(11) . . ?
C1 N2 C2 121.4(12) . . ?
C3 N3 C2 121.0(11) . . ?
C3 N4 C4 116.9(12) . . ?
C5 N5 C4 112.9(12) . . ?
C5 N6 C6 114.7(11) . . ?
C1 N7 C6 118.2(12) . . ?
C2 N8 C7 130.5(9) . . ?
C2 N8 H8 114.7 . . ?
C7 N8 H8 114.7 . . ?
C4 N9 C15 131.2(11) . . ?
C4 N9 H9 114.4 . . ?
C15 N9 H9 114.4 . . ?
C6 N10 C23 131.5(9) . . ?
C6 N10 H10 114.2 . . ?
C23 N10 H10 114.2 . . ?
C13 O1 Cu1 123.4(6) . . ?
C13 O2 Cu2 123.5(6) . . ?
C14 O3 Cu3 122.6(6) . . ?
C14 O4 Cu4 123.1(6) . . ?
C21 O5 Cu4 124.0(6) . 16_545 ?
C21 O6 Cu3 126.2(6) . 16_545 ?
C22 O7 Cu3 121.8(5) . 13_655 ?
C22 O8 Cu4 123.5(5) . 13_655 ?
C29 O9 Cu1 126.1(6) . 9_655 ?
C29 O10 Cu2 123.9(6) . 9_655 ?
C30 O11 Cu3 120.4(6) . 4_565 ?
C30 O12 Cu4 125.7(6) . 4_565 ?
N2 C1 N7 124.4(14) . . ?
N2 C1 N1 119.7(12) . . ?
N7 C1 N1 115.6(13) . . ?
N8 C2 N3 122.2(12) . . ?
N8 C2 N2 117.6(12) . . ?
N3 C2 N2 120.2(13) . . ?
N4 C3 N3 119.0(14) . . ?
N4 C3 N1 120.7(12) . . ?
N3 C3 N1 119.9(11) . . ?
N9 C4 N4 116.2(14) . . ?
N9 C4 N5 115.0(15) . . ?
N4 C4 N5 128.7(12) . . ?
N6 C5 N5 118.5(14) . . ?
N6 C5 N1 119.2(13) . . ?
N5 C5 N1 122.1(12) . . ?
N10 C6 N7 118.4(11) . . ?
N10 C6 N6 113.9(12) . . ?
N7 C6 N6 127.7(11) . . ?
N8 C7 C12 124.1(11) . . ?
N8 C7 C8 115.7(11) . . ?
C12 C7 C8 120.2(10) . . ?
C7 C8 C9 120.9(9) . . ?
C7 C8 H8B 119.5 . . ?
C9 C8 H8B 119.5 . . ?
C10 C9 C8 117.2(8) . . ?
C10 C9 C13 124.7(10) . . ?
C8 C9 C13 118.0(10) . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10B 119.7 . . ?
C9 C10 H10B 119.7 . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 C14 121.7(10) . . ?
C10 C11 C14 117.7(10) . . ?
C7 C12 C11 120.3(9) . . ?
C7 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
O1 C13 O2 124.7(9) . . ?
O1 C13 C9 123.3(9) . . ?
O2 C13 C9 111.9(9) . . ?
O4 C14 O3 125.6(10) . . ?
O4 C14 C11 119.7(9) . . ?
O3 C14 C11 114.4(9) . . ?
C16 C15 C20 116.0(9) . . ?
C16 C15 N9 127.1(9) . . ?
C20 C15 N9 116.6(10) . . ?
C17 C16 C15 117.9(8) . . ?
C17 C16 H16A 121.0 . . ?
C15 C16 H16A 121.0 . . ?
C18 C17 C16 124.6(9) . . ?
C18 C17 C21 121.6(9) . . ?
C16 C17 C21 113.7(10) . . ?
C17 C18 C19 118.3(8) . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
C20 C19 C18 121.4(7) . . ?
C20 C19 C22 117.9(8) . . ?
C18 C19 C22 120.0(8) . . ?
C19 C20 C15 121.4(9) . . ?
C19 C20 H20A 119.3 . . ?
C15 C20 H20A 119.3 . . ?
O6 C21 O5 121.8(10) . . ?
O6 C21 C17 116.9(9) . . ?
O5 C21 C17 121.3(10) . . ?
O8 C22 O7 125.4(8) . . ?
O8 C22 C19 119.3(8) . . ?
O7 C22 C19 115.3(8) . . ?
C28 C23 N10 118.3(11) . . ?
C28 C23 C24 120.1(8) . . ?
N10 C23 C24 121.5(10) . . ?
C25 C24 C23 117.0(8) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C24 C25 C26 122.3(8) . . ?
C24 C25 C29 117.3(9) . . ?
C26 C25 C29 120.3(10) . . ?
C27 C26 C25 119.6(8) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 120.3(8) . . ?
C26 C27 C30 126.3(10) . . ?
C28 C27 C30 113.2(10) . . ?
C23 C28 C27 120.7(9) . . ?
C23 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
O9 C29 O10 123.0(9) . . ?
O9 C29 C25 120.3(9) . . ?
O10 C29 C25 116.7(9) . . ?
O12 C30 O11 125.9(9) . . ?
O12 C30 C27 125.1(10) . . ?
O11 C30 C27 109.0(10) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        17.26
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.038


_database_code_depnum_ccdc_archive 'CCDC 928821'
