# 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_abc7_sqd

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H40 Cu2 N8 O17 Zn4'
_chemical_formula_weight         1629.64

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Ibca

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

_cell_length_a                   28.1305(9)
_cell_length_b                   26.1877(8)
_cell_length_c                   28.1745(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20755.4(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    8989
_cell_measurement_theta_min      2.4380
_cell_measurement_theta_max      29.1041

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6544
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_min  0.72882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   56.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463  -19.0000  150.0000 110

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   24.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276  -99.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -97.00  -70.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276 -179.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -40.00   25.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276   57.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   88.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463   57.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   59.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463  179.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -94.00  -22.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276  -19.0000 -150.0000 72

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82513
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         29.17
_reflns_number_total             12708
_reflns_number_gt                6663
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of 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)+(0.2000P)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         12708
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.1230
_refine_ls_wR_factor_ref         0.3724
_refine_ls_wR_factor_gt          0.3462
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19523(3) 0.45826(3) 0.00747(4) 0.0420(3) Uani 1 1 d . . .
Zn2 Zn 0.23565(3) 0.54651(3) 0.05430(4) 0.0427(3) Uani 1 1 d . . .
Cu3 Cu 0.0000 0.7500 -0.01986(7) 0.0537(5) Uani 1 2 d S . .
O5 O 0.2500 0.5030(2) 0.0000 0.0360(16) Uani 1 2 d S . .
O28 O 0.16753(18) 0.56746(19) 0.0429(2) 0.0432(13) Uani 1 1 d . . .
O29 O 0.1354(2) 0.49782(19) 0.0090(3) 0.0593(17) Uani 1 1 d . . .
O39 O -0.2345(2) 0.8882(2) -0.0525(2) 0.0575(17) Uani 1 1 d . . .
O59 O 0.2004(2) 0.3926(2) -0.0237(3) 0.0605(17) Uani 1 1 d . . .
O68 O 0.2292(2) -0.00647(19) -0.3882(2) 0.0546(15) Uani 1 1 d . . .
O69 O 0.20056(19) 0.0640(2) -0.4240(2) 0.0474(13) Uani 1 1 d . . .
C67 C 0.2174(4) 0.0398(3) -0.3863(4) 0.059(2) Uani 1 1 d . . .
C31 C -0.1167(3) 0.7501(3) -0.0382(3) 0.0426(19) Uani 1 1 d . . .
C12 C -0.0460(3) 0.6965(3) -0.0209(4) 0.062(3) Uani 1 1 d . . .
N11 N -0.0404(3) 0.6459(3) -0.0153(4) 0.089(4) Uani 1 1 d . . .
N13 N -0.0924(2) 0.7023(2) -0.0300(4) 0.069(3) Uani 1 1 d . . .
C27 C 0.1346(3) 0.5439(3) 0.0210(3) 0.045(2) Uani 1 1 d . . .
C34 C -0.1632(3) 0.8377(3) -0.0541(3) 0.0458(19) Uani 1 1 d . . .
C24 C 0.0890(3) 0.5706(3) 0.0128(4) 0.057(3) Uani 1 1 d . . .
C51 C 0.2171(6) 0.2519(4) -0.1392(4) 0.112(6) Uani 1 1 d . . .
C25 C 0.0798(3) 0.6183(3) 0.0337(4) 0.061(3) Uani 1 1 d . . .
H25 H 0.1021 0.6327 0.0552 0.074 Uiso 1 1 calc R . .
C33 C -0.1225(3) 0.8282(3) -0.0779(4) 0.061(3) Uani 1 1 d . . .
H33 H -0.1109 0.8521 -0.1005 0.073 Uiso 1 1 calc R . .
C21 C 0.0035(3) 0.6205(3) -0.0057(5) 0.072(4) Uani 1 1 d . . .
C52 C 0.2384(5) 0.2610(4) -0.0972(3) 0.081(4) Uani 1 1 d . . .
H52 H 0.2564 0.2346 -0.0827 0.097 Uiso 1 1 calc R . .
C64 C 0.2207(4) 0.0676(3) -0.3430(3) 0.071(3) Uani 1 1 d . . .
C53 C 0.2345(4) 0.3107(4) -0.0735(4) 0.067(3) Uani 1 1 d . . .
H53 H 0.2527 0.3178 -0.0459 0.081 Uiso 1 1 calc R . .
C23 C 0.0540(4) 0.5485(3) -0.0155(7) 0.110(6) Uani 1 1 d . . .
H23 H 0.0591 0.5150 -0.0274 0.133 Uiso 1 1 calc R . .
C66 C 0.2026(5) 0.1440(5) -0.2949(5) 0.106(5) Uani 1 1 d . . .
H66 H 0.1872 0.1759 -0.2899 0.127 Uiso 1 1 calc R . .
C57 C 0.1958(3) 0.3941(4) -0.0669(4) 0.067(3) Uani 1 1 d . . .
C54 C 0.2036(4) 0.3472(4) -0.0919(4) 0.063(3) Uani 1 1 d . . .
C35 C -0.1792(4) 0.8077(4) -0.0212(5) 0.085(4) Uani 1 1 d . . .
H35 H -0.2071 0.8160 -0.0037 0.102 Uiso 1 1 calc R . .
C32 C -0.0978(3) 0.7830(3) -0.0690(3) 0.050(2) Uani 1 1 d . . .
H32 H -0.0685 0.7759 -0.0844 0.060 Uiso 1 1 calc R . .
C37 C -0.1899(4) 0.8888(3) -0.0674(4) 0.067(3) Uani 1 1 d . . .
C22 C 0.0132(3) 0.5725(3) -0.0268(6) 0.103(5) Uani 1 1 d . . .
H22 H -0.0086 0.5576 -0.0485 0.123 Uiso 1 1 calc R . .
C26 C 0.0373(3) 0.6450(4) 0.0229(4) 0.062(3) Uani 1 1 d . . .
H26 H 0.0320 0.6785 0.0347 0.074 Uiso 1 1 calc R . .
N41 N 0.2221(5) 0.2055(3) -0.1599(4) 0.123(5) Uani 1 1 d . . .
C65 C 0.1997(4) 0.1183(3) -0.3393(3) 0.064(3) Uani 1 1 d . . .
H65 H 0.1845 0.1337 -0.3658 0.077 Uiso 1 1 calc R . .
C55 C 0.1860(6) 0.3397(4) -0.1327(6) 0.133(7) Uani 1 1 d . . .
H55 H 0.1686 0.3668 -0.1469 0.160 Uiso 1 1 calc R . .
C15 C -0.0834(3) 0.6217(4) -0.0162(7) 0.125(7) Uani 1 1 d . . .
H15 H -0.0889 0.5868 -0.0088 0.150 Uiso 1 1 calc R . .
C63 C 0.2458(6) 0.0483(4) -0.3080(4) 0.101(5) Uani 1 1 d . . .
H63 H 0.2627 0.0173 -0.3127 0.121 Uiso 1 1 calc R . .
C61 C 0.2286(8) 0.1208(4) -0.2592(5) 0.153(9) Uani 1 1 d . . .
C62 C 0.2479(10) 0.0743(5) -0.2612(6) 0.235(16) Uani 1 1 d . . .
H62 H 0.2621 0.0587 -0.2343 0.282 Uiso 1 1 calc R . .
Cu4 Cu 0.2500 0.2500 -0.2500 0.1252(12) Uani 1 2 d S . .
C42 C 0.2278(6) 0.1988(4) -0.2073(4) 0.101(5) Uani 1 1 d . . .
C14 C -0.1153(4) 0.6545(4) -0.0289(7) 0.147(8) Uani 1 1 d . . .
H14 H -0.1476 0.6477 -0.0362 0.177 Uiso 1 1 calc R . .
C56 C 0.1906(7) 0.2922(4) -0.1592(6) 0.165(10) Uani 1 1 d . . .
H56 H 0.1761 0.2885 -0.1894 0.198 Uiso 1 1 calc R . .
C45 C 0.2154(10) 0.1624(5) -0.1376(5) 0.209(13) Uani 1 1 d . . .
H45 H 0.2064 0.1579 -0.1054 0.251 Uiso 1 1 calc R . .
C36 C -0.1539(3) 0.7625(4) -0.0122(4) 0.065(3) Uani 1 1 d . . .
H36 H -0.1637 0.7407 0.0128 0.078 Uiso 1 1 calc R . .
O58 O 0.1811(4) 0.4325(3) -0.0867(3) 0.105(3) Uani 1 1 d . . .
O38 O -0.1726(3) 0.9249(3) -0.0842(6) 0.161(6) Uani 1 1 d . . .
N43 N 0.2270(6) 0.1478(4) -0.2150(3) 0.131(6) Uani 1 1 d . . .
C44 C 0.2241(12) 0.1258(5) -0.1701(6) 0.236(15) Uani 1 1 d . . .
H44 H 0.2277 0.0904 -0.1633 0.283 Uiso 1 1 calc R . .


_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
Zn1 O59 1.937(6) . ?
Zn1 O5 1.948(4) . ?
Zn1 O29 1.976(5) . ?
Zn1 O69 2.022(6) 16 ?
Zn1 Zn2 2.8939(12) . ?
Zn1 Zn1 3.1101(17) 4 ?
Zn2 O39 1.905(6) 7_564 ?
Zn2 O68 1.938(6) 16 ?
Zn2 O5 1.949(4) . ?
Zn2 O28 2.019(5) . ?
Cu3 C12 1.907(8) . ?
Cu3 C12 1.907(8) 2_565 ?
O5 Zn1 1.948(4) 4 ?
O5 Zn2 1.949(4) 4 ?
O28 C27 1.272(10) . ?
O29 C27 1.254(9) . ?
O39 C37 1.322(12) . ?
O39 Zn2 1.905(6) 7_464 ?
O59 C57 1.223(13) . ?
O68 C67 1.256(9) . ?
O68 Zn2 1.939(6) 16_554 ?
O69 C67 1.326(11) . ?
O69 Zn1 2.022(6) 16_554 ?
C67 C64 1.424(13) . ?
C31 C36 1.319(13) . ?
C31 C32 1.333(11) . ?
C31 N13 1.447(9) . ?
C12 N13 1.338(11) . ?
C12 N11 1.345(10) . ?
N11 C15 1.367(12) . ?
N11 C21 1.428(11) . ?
N13 C14 1.408(11) . ?
C27 C24 1.479(11) . ?
C34 C35 1.295(15) . ?
C34 C33 1.350(12) . ?
C34 C37 1.581(11) . ?
C24 C23 1.392(15) . ?
C24 C25 1.406(12) . ?
C51 C52 1.347(15) . ?
C51 N41 1.356(12) . ?
C51 C56 1.408(14) . ?
C25 C26 1.417(12) . ?
C25 H25 0.9500 . ?
C33 C32 1.396(10) . ?
C33 H33 0.9500 . ?
C21 C26 1.403(15) . ?
C21 C22 1.416(16) . ?
C52 C53 1.466(14) . ?
C52 H52 0.9500 . ?
C64 C63 1.313(15) . ?
C64 C65 1.457(12) . ?
C53 C54 1.392(13) . ?
C53 H53 0.9500 . ?
C23 C22 1.346(14) . ?
C23 H23 0.9500 . ?
C66 C61 1.38(2) . ?
C66 C65 1.424(16) . ?
C66 H66 0.9500 . ?
C57 O58 1.224(13) . ?
C57 C54 1.433(13) . ?
C54 C55 1.268(16) . ?
C35 C36 1.403(14) . ?
C35 H35 0.9500 . ?
C32 H32 0.9500 . ?
C37 O38 1.164(12) . ?
C22 H22 0.9500 . ?
C26 H26 0.9500 . ?
N41 C45 1.306(17) . ?
N41 C42 1.355(16) . ?
C65 H65 0.9500 . ?
C55 C56 1.457(16) . ?
C55 H55 0.9500 . ?
C15 C14 1.292(13) . ?
C15 H15 0.9500 . ?
C63 C62 1.485(17) . ?
C63 H63 0.9500 . ?
C61 C62 1.334(16) . ?
C61 N43 1.431(15) . ?
C62 H62 0.9500 . ?
Cu4 C42 1.907(14) . ?
Cu4 C42 1.907(14) 13_554 ?
C42 N43 1.355(14) . ?
C14 H14 0.9500 . ?
C56 H56 0.9500 . ?
C45 C44 1.35(2) . ?
C45 H45 0.9500 . ?
C36 H36 0.9500 . ?
N43 C44 1.39(2) . ?
C44 H44 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
O59 Zn1 O5 115.3(2) . . ?
O59 Zn1 O29 122.6(3) . . ?
O5 Zn1 O29 111.1(2) . . ?
O59 Zn1 O69 99.9(3) . 16 ?
O5 Zn1 O69 102.59(16) . 16 ?
O29 Zn1 O69 101.2(3) . 16 ?
O59 Zn1 Zn2 152.46(18) . . ?
O5 Zn1 Zn2 42.06(10) . . ?
O29 Zn1 Zn2 84.62(17) . . ?
O69 Zn1 Zn2 76.44(15) 16 . ?
O59 Zn1 Zn1 82.22(17) . 4 ?
O5 Zn1 Zn1 37.03(15) . 4 ?
O29 Zn1 Zn1 147.82(16) . 4 ?
O69 Zn1 Zn1 93.20(16) 16 4 ?
Zn2 Zn1 Zn1 70.88(3) . 4 ?
O39 Zn2 O68 123.3(3) 7_564 16 ?
O39 Zn2 O5 114.3(2) 7_564 . ?
O68 Zn2 O5 111.1(2) 16 . ?
O39 Zn2 O28 99.8(3) 7_564 . ?
O68 Zn2 O28 101.0(2) 16 . ?
O5 Zn2 O28 103.32(17) . . ?
O39 Zn2 Zn1 151.32(19) 7_564 . ?
O68 Zn2 Zn1 84.98(16) 16 . ?
O5 Zn2 Zn1 42.03(10) . . ?
O28 Zn2 Zn1 76.80(16) . . ?
C12 Cu3 C12 178.2(7) . 2_565 ?
Zn1 O5 Zn1 105.9(3) . 4 ?
Zn1 O5 Zn2 126.89(4) . 4 ?
Zn1 O5 Zn2 95.91(4) 4 4 ?
Zn1 O5 Zn2 95.91(4) . . ?
Zn1 O5 Zn2 126.89(4) 4 . ?
Zn2 O5 Zn2 108.5(3) 4 . ?
C27 O28 Zn2 129.5(5) . . ?
C27 O29 Zn1 121.7(5) . . ?
C37 O39 Zn2 113.6(6) . 7_464 ?
C57 O59 Zn1 114.5(7) . . ?
C67 O68 Zn2 125.5(6) . 16_554 ?
C67 O69 Zn1 130.9(5) . 16_554 ?
O68 C67 O69 121.4(9) . . ?
O68 C67 C64 120.9(8) . . ?
O69 C67 C64 117.7(7) . . ?
C36 C31 C32 121.3(7) . . ?
C36 C31 N13 120.0(8) . . ?
C32 C31 N13 118.4(7) . . ?
N13 C12 N11 104.4(7) . . ?
N13 C12 Cu3 125.6(6) . . ?
N11 C12 Cu3 130.0(6) . . ?
C12 N11 C15 110.6(7) . . ?
C12 N11 C21 125.7(7) . . ?
C15 N11 C21 123.6(7) . . ?
C12 N13 C14 110.0(7) . . ?
C12 N13 C31 126.1(6) . . ?
C14 N13 C31 123.9(7) . . ?
O29 C27 O28 125.8(7) . . ?
O29 C27 C24 115.3(8) . . ?
O28 C27 C24 118.6(7) . . ?
C35 C34 C33 122.7(8) . . ?
C35 C34 C37 121.2(9) . . ?
C33 C34 C37 116.1(8) . . ?
C23 C24 C25 118.5(8) . . ?
C23 C24 C27 120.5(8) . . ?
C25 C24 C27 121.0(8) . . ?
C52 C51 N41 119.4(10) . . ?
C52 C51 C56 117.0(9) . . ?
N41 C51 C56 123.7(9) . . ?
C24 C25 C26 120.4(9) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C34 C33 C32 119.3(8) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C26 C21 C22 121.1(8) . . ?
C26 C21 N11 118.8(9) . . ?
C22 C21 N11 120.0(9) . . ?
C51 C52 C53 121.6(9) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C63 C64 C67 118.7(8) . . ?
C63 C64 C65 121.0(9) . . ?
C67 C64 C65 120.1(9) . . ?
C54 C53 C52 119.1(10) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C22 C23 C24 123.0(10) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C61 C66 C65 117.5(9) . . ?
C61 C66 H66 121.3 . . ?
C65 C66 H66 121.3 . . ?
O59 C57 O58 121.0(10) . . ?
O59 C57 C54 116.4(10) . . ?
O58 C57 C54 122.2(11) . . ?
C55 C54 C53 118.5(9) . . ?
C55 C54 C57 121.2(10) . . ?
C53 C54 C57 120.1(9) . . ?
C34 C35 C36 117.6(11) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
C31 C32 C33 117.8(8) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
O38 C37 O39 122.4(8) . . ?
O38 C37 C34 125.8(9) . . ?
O39 C37 C34 111.4(8) . . ?
C23 C22 C21 118.6(11) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C21 C26 C25 117.9(9) . . ?
C21 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C45 N41 C42 112.3(10) . . ?
C45 N41 C51 123.6(13) . . ?
C42 N41 C51 123.6(11) . . ?
C66 C65 C64 118.1(9) . . ?
C66 C65 H65 121.0 . . ?
C64 C65 H65 121.0 . . ?
C54 C55 C56 124.0(10) . . ?
C54 C55 H55 118.0 . . ?
C56 C55 H55 118.0 . . ?
C14 C15 N11 108.1(8) . . ?
C14 C15 H15 125.9 . . ?
N11 C15 H15 125.9 . . ?
C64 C63 C62 120.7(10) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C62 C61 C66 125.8(12) . . ?
C62 C61 N43 120.0(13) . . ?
C66 C61 N43 113.5(10) . . ?
C61 C62 C63 116.1(11) . . ?
C61 C62 H62 121.9 . . ?
C63 C62 H62 121.9 . . ?
C42 Cu4 C42 179.997(2) . 13_554 ?
N43 C42 N41 106.6(10) . . ?
N43 C42 Cu4 126.7(10) . . ?
N41 C42 Cu4 124.7(9) . . ?
C15 C14 N13 106.2(8) . . ?
C15 C14 H14 126.9 . . ?
N13 C14 H14 126.9 . . ?
C51 C56 C55 118.9(10) . . ?
C51 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
N41 C45 C44 105.3(15) . . ?
N41 C45 H45 127.4 . . ?
C44 C45 H45 127.4 . . ?
C31 C36 C35 120.7(10) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C42 N43 C44 105.2(10) . . ?
C42 N43 C61 128.8(10) . . ?
C44 N43 C61 126.0(10) . . ?
C45 C44 N43 109.4(11) . . ?
C45 C44 H44 125.3 . . ?
N43 C44 H44 125.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O59 Zn1 Zn2 O39 83.1(7) . . . 7_564 ?
O5 Zn1 Zn2 O39 41.5(4) . . . 7_564 ?
O29 Zn1 Zn2 O39 -88.6(5) . . . 7_564 ?
O69 Zn1 Zn2 O39 168.5(4) 16 . . 7_564 ?
Zn1 Zn1 Zn2 O39 70.2(4) 4 . . 7_564 ?
O59 Zn1 Zn2 O68 -88.0(5) . . . 16 ?
O5 Zn1 Zn2 O68 -129.6(2) . . . 16 ?
O29 Zn1 Zn2 O68 100.3(3) . . . 16 ?
O69 Zn1 Zn2 O68 -2.5(2) 16 . . 16 ?
Zn1 Zn1 Zn2 O68 -100.85(18) 4 . . 16 ?
O59 Zn1 Zn2 O5 41.6(5) . . . . ?
O29 Zn1 Zn2 O5 -130.1(3) . . . . ?
O69 Zn1 Zn2 O5 127.0(2) 16 . . . ?
Zn1 Zn1 Zn2 O5 28.71(17) 4 . . . ?
O59 Zn1 Zn2 O28 169.4(5) . . . . ?
O5 Zn1 Zn2 O28 127.9(2) . . . . ?
O29 Zn1 Zn2 O28 -2.2(2) . . . . ?
O69 Zn1 Zn2 O28 -105.1(2) 16 . . . ?
Zn1 Zn1 Zn2 O28 156.57(15) 4 . . . ?
O59 Zn1 O5 Zn1 -29.1(3) . . . 4 ?
O29 Zn1 O5 Zn1 -174.2(2) . . . 4 ?
O69 Zn1 O5 Zn1 78.39(16) 16 . . 4 ?
Zn2 Zn1 O5 Zn1 131.09(13) . . . 4 ?
O59 Zn1 O5 Zn2 81.3(4) . . . 4 ?
O29 Zn1 O5 Zn2 -63.8(4) . . . 4 ?
O69 Zn1 O5 Zn2 -171.2(3) 16 . . 4 ?
Zn2 Zn1 O5 Zn2 -118.5(4) . . . 4 ?
Zn1 Zn1 O5 Zn2 110.4(3) 4 . . 4 ?
O59 Zn1 O5 Zn2 -160.2(3) . . . . ?
O29 Zn1 O5 Zn2 54.7(3) . . . . ?
O69 Zn1 O5 Zn2 -52.7(2) 16 . . . ?
Zn1 Zn1 O5 Zn2 -131.09(13) 4 . . . ?
O39 Zn2 O5 Zn1 -159.6(3) 7_564 . . . ?
O68 Zn2 O5 Zn1 55.4(2) 16 . . . ?
O28 Zn2 O5 Zn1 -52.2(2) . . . . ?
O39 Zn2 O5 Zn1 85.4(4) 7_564 . . 4 ?
O68 Zn2 O5 Zn1 -59.6(3) 16 . . 4 ?
O28 Zn2 O5 Zn1 -167.2(3) . . . 4 ?
Zn1 Zn2 O5 Zn1 -115.0(4) . . . 4 ?
O39 Zn2 O5 Zn2 -27.4(2) 7_564 . . 4 ?
O68 Zn2 O5 Zn2 -172.43(19) 16 . . 4 ?
O28 Zn2 O5 Zn2 79.99(15) . . . 4 ?
Zn1 Zn2 O5 Zn2 132.17(13) . . . 4 ?
O39 Zn2 O28 C27 146.5(6) 7_564 . . . ?
O68 Zn2 O28 C27 -86.5(6) 16 . . . ?
O5 Zn2 O28 C27 28.5(6) . . . . ?
Zn1 Zn2 O28 C27 -4.4(6) . . . . ?
O59 Zn1 O29 C27 -166.0(6) . . . . ?
O5 Zn1 O29 C27 -23.9(7) . . . . ?
O69 Zn1 O29 C27 84.4(7) 16 . . . ?
Zn2 Zn1 O29 C27 9.4(6) . . . . ?
Zn1 Zn1 O29 C27 -30.4(9) 4 . . . ?
O5 Zn1 O59 C57 -74.5(7) . . . . ?
O29 Zn1 O59 C57 66.2(7) . . . . ?
O69 Zn1 O59 C57 176.4(7) 16 . . . ?
Zn2 Zn1 O59 C57 -103.9(8) . . . . ?
Zn1 Zn1 O59 C57 -91.7(7) 4 . . . ?
Zn2 O68 C67 O69 11.2(13) 16_554 . . . ?
Zn2 O68 C67 C64 -170.5(8) 16_554 . . . ?
Zn1 O69 C67 O68 -7.6(14) 16_554 . . . ?
Zn1 O69 C67 C64 174.0(7) 16_554 . . . ?
C12 Cu3 C12 N13 -77.0(10) 2_565 . . . ?
C12 Cu3 C12 N11 99.6(12) 2_565 . . . ?
N13 C12 N11 C15 -5.9(16) . . . . ?
Cu3 C12 N11 C15 176.8(11) . . . . ?
N13 C12 N11 C21 179.0(12) . . . . ?
Cu3 C12 N11 C21 2(2) . . . . ?
N11 C12 N13 C14 1.1(16) . . . . ?
Cu3 C12 N13 C14 178.5(11) . . . . ?
N11 C12 N13 C31 179.3(11) . . . . ?
Cu3 C12 N13 C31 -3.4(17) . . . . ?
C36 C31 N13 C12 -125.0(12) . . . . ?
C32 C31 N13 C12 48.4(15) . . . . ?
C36 C31 N13 C14 52.9(17) . . . . ?
C32 C31 N13 C14 -133.7(14) . . . . ?
Zn1 O29 C27 O28 -16.4(11) . . . . ?
Zn1 O29 C27 C24 170.3(6) . . . . ?
Zn2 O28 C27 O29 14.0(11) . . . . ?
Zn2 O28 C27 C24 -172.9(6) . . . . ?
O29 C27 C24 C23 -13.4(14) . . . . ?
O28 C27 C24 C23 172.8(11) . . . . ?
O29 C27 C24 C25 166.1(9) . . . . ?
O28 C27 C24 C25 -7.7(13) . . . . ?
C23 C24 C25 C26 -5.1(16) . . . . ?
C27 C24 C25 C26 175.5(8) . . . . ?
C35 C34 C33 C32 3.8(15) . . . . ?
C37 C34 C33 C32 -178.1(8) . . . . ?
C12 N11 C21 C26 34.6(18) . . . . ?
C15 N11 C21 C26 -139.8(14) . . . . ?
C12 N11 C21 C22 -142.2(13) . . . . ?
C15 N11 C21 C22 43(2) . . . . ?
N41 C51 C52 C53 179.5(13) . . . . ?
C56 C51 C52 C53 0(2) . . . . ?
O68 C67 C64 C63 15.1(18) . . . . ?
O69 C67 C64 C63 -166.5(12) . . . . ?
O68 C67 C64 C65 -169.8(10) . . . . ?
O69 C67 C64 C65 8.6(16) . . . . ?
C51 C52 C53 C54 7.6(19) . . . . ?
C25 C24 C23 C22 5(2) . . . . ?
C27 C24 C23 C22 -175.3(13) . . . . ?
Zn1 O59 C57 O58 -11.9(13) . . . . ?
Zn1 O59 C57 C54 174.5(7) . . . . ?
C52 C53 C54 C55 -11.6(19) . . . . ?
C52 C53 C54 C57 174.1(10) . . . . ?
O59 C57 C54 C55 157.5(14) . . . . ?
O58 C57 C54 C55 -16(2) . . . . ?
O59 C57 C54 C53 -28.4(15) . . . . ?
O58 C57 C54 C53 158.1(12) . . . . ?
C33 C34 C35 C36 -3.3(17) . . . . ?
C37 C34 C35 C36 178.7(9) . . . . ?
C36 C31 C32 C33 -8.9(14) . . . . ?
N13 C31 C32 C33 177.7(9) . . . . ?
C34 C33 C32 C31 2.3(14) . . . . ?
Zn2 O39 C37 O38 -6.9(16) 7_464 . . . ?
Zn2 O39 C37 C34 166.6(5) 7_464 . . . ?
C35 C34 C37 O38 154.4(15) . . . . ?
C33 C34 C37 O38 -23.7(18) . . . . ?
C35 C34 C37 O39 -18.9(13) . . . . ?
C33 C34 C37 O39 163.0(8) . . . . ?
C24 C23 C22 C21 -6(2) . . . . ?
C26 C21 C22 C23 6(2) . . . . ?
N11 C21 C22 C23 -177.3(13) . . . . ?
C22 C21 C26 C25 -5.8(16) . . . . ?
N11 C21 C26 C25 177.4(9) . . . . ?
C24 C25 C26 C21 5.4(14) . . . . ?
C52 C51 N41 C45 49(3) . . . . ?
C56 C51 N41 C45 -131(2) . . . . ?
C52 C51 N41 C42 -140.8(17) . . . . ?
C56 C51 N41 C42 39(3) . . . . ?
C61 C66 C65 C64 5(2) . . . . ?
C63 C64 C65 C66 -6.8(19) . . . . ?
C67 C64 C65 C66 178.2(11) . . . . ?
C53 C54 C55 C56 9(3) . . . . ?
C57 C54 C55 C56 -177.0(16) . . . . ?
C12 N11 C15 C14 9(2) . . . . ?
C21 N11 C15 C14 -175.9(16) . . . . ?
C67 C64 C63 C62 -176.3(17) . . . . ?
C65 C64 C63 C62 9(2) . . . . ?
C65 C66 C61 C62 -6(3) . . . . ?
C65 C66 C61 N43 -176.2(13) . . . . ?
C66 C61 C62 C63 8(4) . . . . ?
N43 C61 C62 C63 177.0(19) . . . . ?
C64 C63 C62 C61 -9(3) . . . . ?
C45 N41 C42 N43 -3(2) . . . . ?
C51 N41 C42 N43 -174.3(15) . . . . ?
C45 N41 C42 Cu4 -167.6(16) . . . . ?
C51 N41 C42 Cu4 21(2) . . . . ?
C42 Cu4 C42 N43 132.3(15) 13_554 . . . ?
C42 Cu4 C42 N41 -66.3(15) 13_554 . . . ?
N11 C15 C14 N13 -8(2) . . . . ?
C12 N13 C14 C15 4(2) . . . . ?
C31 N13 C14 C15 -173.9(13) . . . . ?
C52 C51 C56 C55 -3(3) . . . . ?
N41 C51 C56 C55 177.3(18) . . . . ?
C54 C55 C56 C51 -1(3) . . . . ?
C42 N41 C45 C44 9(3) . . . . ?
C51 N41 C45 C44 -179.5(19) . . . . ?
C32 C31 C36 C35 9.7(16) . . . . ?
N13 C31 C36 C35 -177.1(10) . . . . ?
C34 C35 C36 C31 -3.4(17) . . . . ?
N41 C42 N43 C44 -4(2) . . . . ?
Cu4 C42 N43 C44 159.8(16) . . . . ?
N41 C42 N43 C61 175.7(18) . . . . ?
Cu4 C42 N43 C61 -20(3) . . . . ?
C62 C61 N43 C42 150(2) . . . . ?
C66 C61 N43 C42 -39(3) . . . . ?
C62 C61 N43 C44 -30(4) . . . . ?
C66 C61 N43 C44 141(2) . . . . ?
N41 C45 C44 N43 -12(3) . . . . ?
C42 N43 C44 C45 10(3) . . . . ?
C61 N43 C44 C45 -170(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.905
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.159


# SQUEEZE RESULTS
# 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 0.000 0.544 0.250 2558 742 ' '
2 0.000 0.535 0.750 2558 743 ' '
3 0.500 0.721 0.250 2558 743 ' '
4 0.500 0.771 0.750 2557 742 ' '
_platon_squeeze_details          ?

_database_code_depnum_ccdc_archive 'CCDC 1009558'
