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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            MMPF-9
_chemical_melting_point          'Not measured'
_chemical_formula_moiety         'Cu6(Cu C76 H36 N4 O16) O4 (HCOO)4'
_chemical_formula_sum            'C80 H40 Cu7 N4 O30'
_chemical_formula_weight         1981.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

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

_cell_length_a                   33.7831(10)
_cell_length_b                   33.7831(10)
_cell_length_c                   43.456(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     42952(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    228(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5946
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_T_max  0.8863
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      228(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45388
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         33.44
_reflns_number_total             3066
_reflns_number_gt                2189
_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 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^)+(0.0854P)^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       ?
_refine_ls_number_reflns         3066
_refine_ls_number_parameters     272
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.047
_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
O4 O 0.45037(17) 0.46784(19) 0.53840(11) 0.065(2) Uani 1 1 d D . .
O3 O 0.4865(2) 0.4308(2) 0.52048(11) 0.079(2) Uani 1 1 d D . .
O2 O 0.4365(3) 0.2773(2) 0.55961(17) 0.136(3) Uani 1 1 d DU . .
O1 O 0.3870(3) 0.2498(3) 0.59758(18) 0.181(3) Uani 1 1 d DU . .
C15 C 0.2620(4) 0.3826(3) 0.6951(3) 0.072(3) Uani 1 1 d DU . .
C18 C 0.2246(4) 0.3840(3) 0.6850(3) 0.076(3) Uani 1 1 d DU . .
C7 C 0.37911(19) 0.3669(3) 0.60166(12) 0.081(3) Uani 1 1 d GU . .
C8 C 0.3817(2) 0.3271(2) 0.60067(13) 0.111(4) Uani 1 1 d GU . .
H8 H 0.3645 0.3032 0.6145 0.133 Uiso 1 1 calc R . .
C2 C 0.4098(2) 0.3228(2) 0.57922(16) 0.106(4) Uani 1 1 d GDU . .
C3 C 0.43533(19) 0.3582(3) 0.55877(13) 0.098(3) Uani 1 1 d GU . .
H3 H 0.4543 0.3552 0.5443 0.118 Uiso 1 1 calc R . .
C4 C 0.43271(19) 0.3979(2) 0.55976(13) 0.071(3) Uani 1 1 d GDU . .
C6 C 0.4046(2) 0.4023(2) 0.58121(16) 0.069(3) Uani 1 1 d GU . .
H6 H 0.4028 0.4291 0.5819 0.083 Uiso 1 1 calc R . .
C19 C 0.2114(2) 0.3833(3) 0.65244(19) 0.104(4) Uani 1 1 d DU . .
H19 H 0.2278 0.3830 0.6350 0.124 Uiso 1 1 calc R . .
C17 C 0.3156(3) 0.3828(3) 0.73437(16) 0.104(4) Uani 1 1 d D . .
H17 H 0.3375 0.3827 0.7212 0.124 Uiso 1 1 calc R . .
C16 C 0.2743(4) 0.3830(3) 0.7259(3) 0.069(3) Uani 1 1 d D . .
C5 C 0.4589(3) 0.4355(3) 0.5369(2) 0.055(3) Uani 1 1 d D . .
C1 C 0.4109(5) 0.2825(5) 0.5782(3) 0.161(5) Uani 1 1 d DU . .
C12 C 0.2926(3) 0.3788(4) 0.66932(13) 0.079(3) Uani 1 1 d GD . .
C13 C 0.3342(4) 0.4164(2) 0.66129(19) 0.096(4) Uani 1 1 d G . .
H13 H 0.3438 0.4449 0.6707 0.115 Uiso 1 1 calc R . .
C14 C 0.3618(2) 0.4120(2) 0.6394(2) 0.111(4) Uani 1 1 d G . .
H14 H 0.3899 0.4375 0.6339 0.134 Uiso 1 1 calc R . .
C9 C 0.3476(2) 0.3700(3) 0.62547(13) 0.084(3) Uani 1 1 d GU . .
C10 C 0.3059(3) 0.3323(2) 0.63351(16) 0.120(4) Uani 1 1 d GU . .
H10 H 0.2963 0.3039 0.6241 0.144 Uiso 1 1 calc R . .
C11 C 0.27839(19) 0.3367(3) 0.65543(17) 0.116(4) Uani 1 1 d GU . .
H11 H 0.2502 0.3112 0.6609 0.139 Uiso 1 1 calc R . .
Cu3 Cu 0.47876(2) 0.52124(2) 0.51088(3) 0.0724(8) Uani 1 2 d SD . .
O11 O 0.44458(10) 0.55542(10) 0.53122(14) 0.089(2) Uani 1 2 d S . .
Cu2 Cu 0.38211(13) 0.19106(7) 0.59988(8) 0.2185(16) Uani 1 2 d SDU . .
Cu1 Cu 0.44310(10) 0.22155(5) 0.55586(6) 0.1831(12) Uani 1 2 d SDU . .
O5 O 0.4374(6) 0.2187(3) 0.6264(3) 0.262(6) Uani 1 2 d SDU . .
O7 O 0.3905(5) 0.1953(2) 0.5273(3) 0.210(5) Uani 1 2 d SDU . .
O10 O 0.4955(4) 0.24773(18) 0.5160(2) 0.222(5) Uani 1 2 d S . .
C20 C 0.3509(7) 0.1754(3) 0.5366(5) 0.235(8) Uani 1 2 d SDU . .
H20 H 0.3271 0.1636 0.5220 0.282 Uiso 1 2 calc SR . .
C21 C 0.4789(7) 0.2395(4) 0.6184(4) 0.263(8) Uani 1 2 d SDU . .
H21 H 0.5023 0.2511 0.6333 0.316 Uiso 1 2 calc SR . .
O9 O 0.3373(5) 0.1686(2) 0.6385(3) 0.313(7) Uani 1 2 d S . .
O8 O 0.3410(5) 0.1705(2) 0.5640(4) 0.256(6) Uani 1 2 d SDU . .
O6 O 0.4879(4) 0.2440(2) 0.5911(3) 0.223(4) Uani 1 2 d SDU . .
N2 N 0.19232(18) 0.3846(4) 0.7040(2) 0.096(4) Uani 1 2 d SU . .
N1 N 0.2508(4) 0.3853(3) 0.7500 0.081(5) Uani 1 2 d SD . .
Cu4 Cu 0.19193(4) 0.38385(8) 0.7500 0.0911(10) Uani 1 4 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
O4 0.072(4) 0.047(5) 0.070(4) 0.009(4) 0.026(3) 0.026(4)
O3 0.095(5) 0.108(5) 0.058(5) 0.013(4) 0.039(4) 0.069(4)
O2 0.181(8) 0.106(6) 0.171(7) 0.017(5) 0.031(5) 0.109(5)
O1 0.286(10) 0.111(7) 0.198(8) 0.044(5) 0.065(6) 0.139(7)
C15 0.071(10) 0.098(8) 0.065(9) 0.005(7) 0.004(8) 0.056(7)
C18 0.062(10) 0.098(7) 0.078(9) 0.009(6) 0.011(7) 0.047(8)
C7 0.093(8) 0.101(9) 0.067(8) 0.017(6) 0.034(5) 0.063(8)
C8 0.151(11) 0.084(8) 0.115(9) 0.015(6) 0.034(6) 0.073(7)
C2 0.130(11) 0.085(9) 0.123(11) 0.018(7) 0.031(6) 0.069(9)
C3 0.130(9) 0.086(9) 0.090(8) 0.001(6) 0.034(6) 0.063(8)
C4 0.070(8) 0.068(8) 0.059(7) -0.004(7) 0.013(5) 0.023(7)
C6 0.085(8) 0.070(7) 0.059(8) 0.012(5) 0.024(5) 0.045(6)
C19 0.102(9) 0.180(8) 0.057(6) -0.001(6) -0.005(6) 0.092(6)
C17 0.095(8) 0.155(9) 0.080(9) 0.011(5) 0.023(6) 0.077(7)
C16 0.077(12) 0.094(7) 0.055(14) 0.002(7) -0.007(10) 0.058(6)
C5 0.064(9) 0.033(9) 0.054(8) -0.006(7) 0.003(6) 0.015(8)
C1 0.217(18) 0.136(13) 0.196(16) 0.020(10) 0.022(9) 0.138(14)
C12 0.083(11) 0.103(10) 0.061(8) -0.005(8) -0.013(7) 0.054(9)
C13 0.087(10) 0.088(10) 0.099(10) -0.013(7) 0.006(7) 0.033(9)
C14 0.119(9) 0.131(12) 0.096(9) 0.007(8) 0.051(8) 0.072(8)
C9 0.101(9) 0.112(9) 0.057(7) 0.010(7) 0.024(6) 0.068(7)
C10 0.079(9) 0.133(9) 0.137(9) -0.001(8) 0.061(6) 0.045(7)
C11 0.100(9) 0.142(11) 0.115(10) -0.004(8) 0.032(6) 0.066(8)
Cu3 0.0803(11) 0.0803(11) 0.0676(12) -0.0109(5) 0.0109(5) 0.0484(13)
O11 0.086(4) 0.086(4) 0.104(5) -0.006(2) 0.006(2) 0.052(5)
Cu2 0.324(4) 0.154(2) 0.234(3) 0.0849(15) 0.170(3) 0.162(2)
Cu1 0.246(3) 0.1417(18) 0.196(3) 0.0554(11) 0.111(2) 0.1230(16)
O5 0.404(14) 0.233(10) 0.208(8) 0.040(4) 0.080(8) 0.202(7)
O7 0.283(13) 0.177(8) 0.203(8) 0.015(4) 0.030(7) 0.142(6)
O10 0.263(12) 0.209(7) 0.210(10) 0.042(5) 0.083(9) 0.132(6)
C20 0.263(11) 0.161(11) 0.316(13) 0.030(6) 0.060(13) 0.132(5)
C21 0.375(11) 0.244(13) 0.213(12) 0.028(6) 0.056(13) 0.187(6)
O9 0.335(17) 0.311(11) 0.299(15) 0.069(7) 0.137(14) 0.168(8)
O8 0.240(8) 0.201(8) 0.341(13) 0.046(4) 0.093(8) 0.120(4)
O6 0.302(8) 0.194(7) 0.209(11) 0.017(4) 0.034(7) 0.151(4)
N2 0.081(8) 0.189(11) 0.053(11) 0.023(7) 0.012(4) 0.095(5)
N1 0.070(14) 0.149(10) 0.043(14) 0.000 0.000 0.069(8)
Cu4 0.090(3) 0.144(3) 0.057(3) 0.000 0.000 0.0721(13)

_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
O4 C5 1.265(8) . ?
O4 Cu3 1.968(5) . ?
O3 C5 1.245(8) . ?
O3 Cu3 1.990(6) 13_666 ?
O2 C1 1.258(11) . ?
O2 Cu1 2.012(6) . ?
O1 C1 1.298(11) . ?
O1 Cu2 1.911(7) . ?
C15 C18 1.358(12) . ?
C15 C16 1.402(13) . ?
C15 C12 1.571(10) . ?
C18 N2 1.378(9) . ?
C18 C19 1.480(11) . ?
C7 C8 1.3900 . ?
C7 C6 1.3900 . ?
C7 C9 1.525(7) . ?
C8 C2 1.3900 . ?
C8 H8 0.9400 . ?
C2 C1 1.380(12) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9400 . ?
C4 C6 1.3900 . ?
C4 C5 1.502(9) . ?
C6 H6 0.9400 . ?
C19 C19 1.335(13) 20 ?
C19 H19 0.9400 . ?
C17 C17 1.358(14) 16_557 ?
C17 C16 1.444(11) . ?
C17 H17 0.9400 . ?
C16 N1 1.339(10) . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C9 1.3900 . ?
C14 H14 0.9400 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
Cu3 O4 1.968(5) 19_665 ?
Cu3 O3 1.990(6) 7_556 ?
Cu3 O3 1.990(6) 13_666 ?
Cu3 O11 2.186(6) . ?
Cu3 Cu3 2.660(3) 13_666 ?
Cu2 O1 1.911(7) 21 ?
Cu2 O8 1.971(14) . ?
Cu2 O5 1.987(14) . ?
Cu2 O9 2.129(11) . ?
Cu2 Cu1 2.616(3) . ?
Cu1 O7 1.977(12) . ?
Cu1 O2 2.012(6) 21 ?
Cu1 O6 2.018(12) . ?
Cu1 O10 2.314(9) . ?
O5 C21 1.262(16) . ?
O7 C20 1.227(15) . ?
C20 O8 1.225(15) . ?
C20 H20 0.9400 . ?
C21 O6 1.216(14) . ?
C21 H21 0.9400 . ?
N2 C18 1.378(9) 20 ?
N2 Cu4 1.998(10) . ?
N1 C16 1.339(10) 16_557 ?
N1 Cu4 1.964(13) . ?
Cu4 N1 1.964(13) 20 ?
Cu4 N2 1.998(10) 16_557 ?

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
C5 O4 Cu3 123.0(6) . . ?
C5 O3 Cu3 117.7(7) . 13_666 ?
C1 O2 Cu1 126.0(9) . . ?
C1 O1 Cu2 127.6(9) . . ?
C18 C15 C16 125.7(12) . . ?
C18 C15 C12 115.7(11) . . ?
C16 C15 C12 118.5(11) . . ?
C15 C18 N2 124.4(12) . . ?
C15 C18 C19 125.8(10) . . ?
N2 C18 C19 109.8(11) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C9 118.1(6) . . ?
C6 C7 C9 121.9(6) . . ?
C2 C8 C7 120.0 . . ?
C2 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C1 C2 C3 121.2(9) . . ?
C1 C2 C8 118.8(9) . . ?
C3 C2 C8 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C6 120.0 . . ?
C3 C4 C5 120.0(7) . . ?
C6 C4 C5 119.9(7) . . ?
C4 C6 C7 120.0 . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C19 C19 C18 107.1(5) 20 . ?
C19 C19 H19 126.5 20 . ?
C18 C19 H19 126.5 . . ?
C17 C17 C16 104.7(5) 16_557 . ?
C17 C17 H17 127.6 16_557 . ?
C16 C17 H17 127.6 . . ?
N1 C16 C15 124.5(13) . . ?
N1 C16 C17 113.8(12) . . ?
C15 C16 C17 121.7(10) . . ?
O3 C5 O4 130.4(10) . . ?
O3 C5 C4 115.8(9) . . ?
O4 C5 C4 113.8(9) . . ?
O2 C1 O1 118.5(13) . . ?
O2 C1 C2 121.0(13) . . ?
O1 C1 C2 120.4(12) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C15 120.7(8) . . ?
C11 C12 C15 119.2(8) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C7 118.0(8) . . ?
C10 C9 C7 122.0(8) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
O4 Cu3 O4 89.2(3) 19_665 . ?
O4 Cu3 O3 168.9(2) 19_665 7_556 ?
O4 Cu3 O3 89.74(19) . 7_556 ?
O4 Cu3 O3 89.74(19) 19_665 13_666 ?
O4 Cu3 O3 168.9(2) . 13_666 ?
O3 Cu3 O3 89.2(3) 7_556 13_666 ?
O4 Cu3 O11 95.4(2) 19_665 . ?
O4 Cu3 O11 95.4(2) . . ?
O3 Cu3 O11 95.7(2) 7_556 . ?
O3 Cu3 O11 95.7(2) 13_666 . ?
O4 Cu3 Cu3 82.46(17) 19_665 13_666 ?
O4 Cu3 Cu3 82.46(17) . 13_666 ?
O3 Cu3 Cu3 86.43(17) 7_556 13_666 ?
O3 Cu3 Cu3 86.43(17) 13_666 13_666 ?
O11 Cu3 Cu3 177.00(19) . 13_666 ?
O1 Cu2 O1 169.5(5) . 21 ?
O1 Cu2 O8 90.2(3) . . ?
O1 Cu2 O8 90.2(3) 21 . ?
O1 Cu2 O5 88.3(3) . . ?
O1 Cu2 O5 88.3(3) 21 . ?
O8 Cu2 O5 163.1(6) . . ?
O1 Cu2 O9 95.0(2) . . ?
O1 Cu2 O9 95.0(2) 21 . ?
O8 Cu2 O9 104.3(6) . . ?
O5 Cu2 O9 92.6(6) . . ?
O1 Cu2 Cu1 84.9(2) . . ?
O1 Cu2 Cu1 84.9(2) 21 . ?
O8 Cu2 Cu1 80.6(4) . . ?
O5 Cu2 Cu1 82.4(4) . . ?
O9 Cu2 Cu1 175.0(5) . . ?
O7 Cu1 O2 88.6(2) . 21 ?
O7 Cu1 O2 88.6(2) . . ?
O2 Cu1 O2 165.5(4) 21 . ?
O7 Cu1 O6 169.5(5) . . ?
O2 Cu1 O6 90.1(2) 21 . ?
O2 Cu1 O6 90.1(2) . . ?
O7 Cu1 O10 92.5(5) . . ?
O2 Cu1 O10 97.2(2) 21 . ?
O2 Cu1 O10 97.2(2) . . ?
O6 Cu1 O10 98.0(5) . . ?
O7 Cu1 Cu2 85.9(4) . . ?
O2 Cu1 Cu2 82.8(2) 21 . ?
O2 Cu1 Cu2 82.8(2) . . ?
O6 Cu1 Cu2 83.6(4) . . ?
O10 Cu1 Cu2 178.4(3) . . ?
C21 O5 Cu2 128.7(14) . . ?
C20 O7 Cu1 121.9(14) . . ?
O7 C20 O8 123(2) . . ?
O7 C20 H20 118.5 . . ?
O8 C20 H20 118.5 . . ?
O6 C21 O5 118(2) . . ?
O6 C21 H21 120.8 . . ?
O5 C21 H21 120.8 . . ?
C20 O8 Cu2 128.7(15) . . ?
C21 O6 Cu1 126.9(15) . . ?
C18 N2 C18 106.3(15) . 20 ?
C18 N2 Cu4 126.8(7) . . ?
C18 N2 Cu4 126.8(7) 20 . ?
C16 N1 C16 102.8(16) 16_557 . ?
C16 N1 Cu4 128.4(8) 16_557 . ?
C16 N1 Cu4 128.4(8) . . ?
N1 Cu4 N1 177.5(6) 20 . ?
N1 Cu4 N2 89.989(9) 20 16_557 ?
N1 Cu4 N2 89.982(7) . 16_557 ?
N1 Cu4 N2 89.985(9) 20 . ?
N1 Cu4 N2 89.985(7) . . ?
N2 Cu4 N2 178.7(7) 16_557 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        33.44
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.028


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 -0.009 -0.014 -0.002 34437 12911 ' '
_platon_squeeze_details          
;
;
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No high angle diffraction data have been observed due 
the presence of disordered solvent molecules in structural voids. 
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      33.44 Deg. 
RESPONSE:  No high angle diffraction data have been observed due 
the presence of disordered solvent molecules in structural voids. 
;


_database_code_depnum_ccdc_archive 'CCDC 961077'