# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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_1
_database_code_depnum_ccdc_archive 'CCDC 859982'
#TrackingRef '- 1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H44 N4 Ni7 O36'
_chemical_formula_sum            'C72 H44 N4 Ni7 O36'
_chemical_formula_weight         1951.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   29.8427(9)
_cell_length_b                   29.8427(9)
_cell_length_c                   29.8427(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26577.5(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4579
_cell_measurement_theta_min      0.97
_cell_measurement_theta_max      25.23

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5928
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            136898
_diffrn_reflns_av_R_equivalents  0.1322
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         25.10
_reflns_number_total             8422
_reflns_number_gt                5471
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
The contribution of disordered guest molecules is removed by SQUEEZE.
'sadi', 'simu' and 'delu' restrain instructions were applied to the
disordered na ligand for its geometry and atomic displacement parameters.
'isor' restrain was applied to the big and non-spherical atoms.
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^)+(0.1080P)^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         8422
_refine_ls_number_parameters     364
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.009
_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
Ni1 Ni 0.058428(16) 0.317635(16) 0.317639(16) 0.02586(17) Uani 1 1 d . . .
Ni2 Ni 0.0000 0.24760(3) 0.24761(3) 0.0379(2) Uani 1 2 d S . .
Ni3 Ni 0.26428(8) 0.5000 0.26432(8) 0.0802(7) Uani 0.50 2 d SP . .
O1 O 0.0000 0.29460(14) 0.29446(14) 0.0430(11) Uani 1 2 d S . .
O2 O 0.04780(11) 0.20983(12) 0.27841(14) 0.0736(12) Uani 1 1 d . A .
O3 O 0.08774(10) 0.25458(10) 0.32343(11) 0.0515(9) Uani 1 1 d . A .
O4 O 0.08770(10) 0.32330(11) 0.25471(10) 0.0514(9) Uani 1 1 d . A .
O5 O 0.04762(11) 0.27835(14) 0.20973(12) 0.0738(12) Uani 1 1 d . A .
O6 O 0.03708(10) 0.38376(9) 0.31356(11) 0.0459(8) Uani 1 1 d . A .
O7 O 0.03707(10) 0.31320(11) 0.38389(9) 0.0450(8) Uani 1 1 d . A .
C1 C 0.08098(15) 0.21877(15) 0.30243(16) 0.0427(11) Uani 1 1 d . . .
C2 C 0.11663(15) 0.18271(15) 0.30434(17) 0.0453(12) Uani 1 1 d . A .
C3 C 0.15651(17) 0.18895(18) 0.3260(2) 0.0680(17) Uani 1 1 d . . .
H3 H 0.1619 0.2159 0.3407 0.082 Uiso 1 1 calc R A .
C4 C 0.18880(17) 0.15613(17) 0.32660(19) 0.0645(16) Uani 1 1 d . A .
H4 H 0.2152 0.1609 0.3425 0.077 Uiso 1 1 calc R . .
C5 C 0.11053(17) 0.14283(17) 0.2830(2) 0.0767(19) Uani 1 1 d . . .
H5 H 0.0838 0.1375 0.2679 0.092 Uiso 1 1 calc R A .
C6 C 0.08109(15) 0.30272(16) 0.21897(16) 0.0429(11) Uani 1 1 d . . .
C7 C 0.11634(15) 0.30413(17) 0.18276(15) 0.0468(12) Uani 1 1 d . A .
C8 C 0.11062(17) 0.2835(2) 0.14283(17) 0.0763(19) Uani 1 1 d . . .
H8 H 0.0836 0.2691 0.1372 0.092 Uiso 1 1 calc R A .
C9 C 0.0000 0.40199(18) 0.31270(19) 0.0320(14) Uani 1 2 d S . .
C10 C 0.0000 0.4525(2) 0.3118(2) 0.0440(17) Uani 1 2 d S . .
O10 O 0.0000 0.1962(2) 0.1959(2) 0.107(2) Uani 1 2 d SU A .
H10A H -0.0085 0.1680 0.2089 0.160 Uiso 0.50 1 d PR . .
H10B H -0.0210 0.2041 0.1728 0.160 Uiso 0.50 1 d PR . .
C11 C 0.03899(16) 0.47670(15) 0.3127(2) 0.075(2) Uani 1 1 d . . .
H11 H 0.0662 0.4615 0.3132 0.090 Uiso 1 1 calc R A .
C12 C 0.0000 0.3127(2) 0.40212(18) 0.0341(14) Uani 1 2 d S . .
C13 C 0.0000 0.3118(2) 0.4527(2) 0.0434(16) Uani 1 2 d S . .
C14 C 0.03912(16) 0.3121(2) 0.47679(15) 0.0722(19) Uani 1 1 d . . .
H14 H 0.0663 0.3123 0.4616 0.087 Uiso 1 1 calc R A .
N1 N 0.1212(5) 0.3440(6) 0.3380(6) 0.076(6) Uani 0.50 1 d PDU A 1
C21 C 0.1361(4) 0.3782(5) 0.3133(6) 0.101(5) Uani 0.50 1 d PDU A 1
H21 H 0.1174 0.3908 0.2918 0.121 Uiso 0.50 1 calc PR A 1
C22 C 0.1776(4) 0.3947(5) 0.3188(5) 0.134(6) Uani 0.50 1 d PDU A 1
C23 C 0.2017(6) 0.3793(7) 0.3538(7) 0.144(6) Uani 0.50 1 d PDU A 1
H23 H 0.2264 0.3952 0.3641 0.173 Uiso 0.50 1 calc PR A 1
C24 C 0.1899(7) 0.3418(8) 0.3731(10) 0.175(10) Uani 0.50 1 d PDU A 1
H24 H 0.2091 0.3282 0.3935 0.210 Uiso 0.50 1 calc PR A 1
C25 C 0.1503(5) 0.3227(6) 0.3636(8) 0.160(9) Uani 0.50 1 d PDU A 1
H25 H 0.1433 0.2945 0.3750 0.192 Uiso 0.50 1 calc PR A 1
C26 C 0.1948(5) 0.4296(7) 0.2882(7) 0.172(7) Uani 0.50 1 d PDU A 1
O8 O 0.2293(4) 0.4506(3) 0.2991(5) 0.148(4) Uani 0.50 1 d PDU A 1
O9 O 0.1676(6) 0.4477(5) 0.2618(5) 0.203(6) Uani 0.50 1 d PDU A 1
N1' N 0.1188(4) 0.3408(4) 0.3447(5) 0.033(3) Uani 0.50 1 d PDU A 2
C21' C 0.1351(3) 0.3152(4) 0.3783(4) 0.071(4) Uani 0.50 1 d PDU A 2
H21' H 0.1170 0.2930 0.3905 0.085 Uiso 0.50 1 calc PR A 2
C22' C 0.1772(4) 0.3208(5) 0.3951(5) 0.120(5) Uani 0.50 1 d PDU A 2
C23' C 0.2010(7) 0.3576(8) 0.3804(8) 0.162(9) Uani 0.50 1 d PDU A 2
H23' H 0.2246 0.3691 0.3972 0.194 Uiso 0.50 1 calc PR A 2
C24' C 0.1892(7) 0.3763(10) 0.3413(8) 0.195(10) Uani 0.50 1 d PDU A 2
H24' H 0.2092 0.3949 0.3264 0.234 Uiso 0.50 1 calc PR A 2
C25' C 0.1480(5) 0.3682(8) 0.3231(7) 0.143(9) Uani 0.50 1 d PDU A 2
H25' H 0.1401 0.3813 0.2960 0.172 Uiso 0.50 1 calc PR A 2
C26' C 0.1944(4) 0.2906(7) 0.4325(6) 0.140(6) Uani 0.50 1 d PDU A 2
O8' O 0.2296(3) 0.2990(4) 0.4505(3) 0.130(4) Uani 0.50 1 d PDU A 2
O9' O 0.1700(6) 0.2618(5) 0.4467(6) 0.242(9) Uani 0.50 1 d PDU A 2

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
Ni1 0.0217(3) 0.0282(3) 0.0277(3) -0.0014(2) 0.0004(2) 0.0007(2)
Ni2 0.0218(4) 0.0463(5) 0.0457(5) -0.0179(4) 0.000 0.000
Ni3 0.0769(16) 0.0854(17) 0.0783(16) 0.000 0.0018(13) 0.000
O1 0.019(2) 0.056(3) 0.055(3) -0.019(2) 0.000 0.000
O2 0.044(2) 0.050(2) 0.127(4) -0.029(2) -0.029(2) 0.0173(17)
O3 0.048(2) 0.0387(19) 0.068(2) -0.0166(16) -0.0173(17) 0.0198(15)
O4 0.048(2) 0.066(2) 0.0398(19) -0.0151(16) 0.0158(15) -0.0186(17)
O5 0.047(2) 0.125(4) 0.050(2) -0.030(2) 0.0178(17) -0.032(2)
O6 0.0382(18) 0.0258(16) 0.074(2) -0.0037(16) 0.0005(16) 0.0027(14)
O7 0.0379(18) 0.073(2) 0.0238(16) -0.0023(15) 0.0020(14) 0.0003(16)
C1 0.032(3) 0.041(3) 0.055(3) 0.004(2) 0.002(2) 0.010(2)
C2 0.037(3) 0.033(3) 0.066(3) -0.004(2) -0.005(2) 0.013(2)
C3 0.048(3) 0.059(4) 0.097(5) -0.040(3) -0.021(3) 0.018(3)
C4 0.050(3) 0.053(3) 0.090(4) -0.020(3) -0.038(3) 0.020(3)
C5 0.042(3) 0.048(3) 0.140(6) -0.025(4) -0.029(3) 0.010(3)
C6 0.031(3) 0.055(3) 0.042(3) 0.007(2) 0.011(2) 0.000(2)
C7 0.036(3) 0.067(3) 0.038(3) -0.005(2) 0.014(2) -0.005(2)
C8 0.043(3) 0.137(6) 0.049(3) -0.030(4) 0.013(3) -0.031(3)
C9 0.035(4) 0.025(3) 0.036(4) -0.008(3) 0.000 0.000
C10 0.040(4) 0.033(4) 0.059(5) 0.000(3) 0.000 0.000
O10 0.042(3) 0.140(5) 0.139(5) -0.054(4) 0.000 0.000
C11 0.032(3) 0.028(3) 0.166(6) 0.018(3) -0.011(3) 0.003(2)
C12 0.034(4) 0.047(4) 0.021(3) -0.004(3) 0.000 0.000
C13 0.045(4) 0.056(4) 0.029(3) 0.003(3) 0.000 0.000
C14 0.035(3) 0.154(6) 0.028(3) 0.020(3) 0.004(2) -0.007(3)
N1 0.056(10) 0.082(11) 0.089(13) 0.011(9) -0.030(8) -0.033(8)
C21 0.064(8) 0.055(8) 0.184(17) -0.005(8) 0.013(8) -0.014(7)
C22 0.056(8) 0.127(13) 0.219(16) 0.055(10) 0.003(9) -0.024(8)
C23 0.118(9) 0.150(9) 0.164(10) 0.017(8) -0.019(8) -0.048(8)
C24 0.091(13) 0.186(18) 0.25(2) 0.082(15) -0.099(14) -0.059(12)
C25 0.082(13) 0.125(14) 0.27(2) 0.049(14) -0.082(14) -0.037(10)
C26 0.068(10) 0.148(15) 0.299(19) 0.107(12) -0.006(10) -0.041(8)
O8 0.127(9) 0.097(8) 0.221(13) 0.056(8) 0.001(8) -0.037(6)
O9 0.197(9) 0.225(10) 0.188(9) 0.063(7) -0.038(7) -0.023(8)
N1' 0.024(6) 0.043(7) 0.033(6) -0.006(5) 0.009(4) 0.001(5)
C21' 0.046(6) 0.118(11) 0.049(7) -0.010(6) 0.001(5) 0.011(6)
C22' 0.060(8) 0.196(15) 0.104(11) 0.039(9) -0.025(7) -0.019(9)
C23' 0.096(13) 0.21(2) 0.179(17) 0.067(14) -0.076(12) -0.069(12)
C24' 0.109(13) 0.28(2) 0.198(19) 0.106(15) -0.065(12) -0.127(16)
C25' 0.077(11) 0.24(2) 0.117(13) 0.067(13) -0.029(9) -0.084(13)
C26' 0.064(9) 0.202(16) 0.153(14) 0.069(11) -0.047(8) -0.026(9)
O8' 0.100(7) 0.193(11) 0.096(7) 0.031(7) -0.037(6) -0.007(7)
O9' 0.191(14) 0.169(14) 0.37(2) 0.142(13) -0.115(15) -0.076(10)

_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
Ni1 O1 1.998(2) . ?
Ni1 O6 2.077(3) . ?
Ni1 O4 2.078(3) . ?
Ni1 O7 2.082(3) . ?
Ni1 O3 2.082(3) . ?
Ni1 N1' 2.092(13) . ?
Ni1 N1 2.122(14) . ?
Ni2 O1 1.981(4) . ?
Ni2 O5 2.034(3) 16 ?
Ni2 O5 2.034(3) . ?
Ni2 O2 2.037(3) . ?
Ni2 O2 2.037(3) 16 ?
Ni2 O10 2.177(6) . ?
Ni3 O8' 2.080(9) 22_565 ?
Ni3 O8' 2.080(9) 9 ?
Ni3 O8 2.083(10) 15_565 ?
Ni3 O8 2.083(10) . ?
O1 Ni1 1.998(2) 16 ?
O2 C1 1.251(5) . ?
O3 C1 1.255(5) . ?
O4 C6 1.246(5) . ?
O5 C6 1.266(5) . ?
O6 C9 1.233(4) . ?
O7 C12 1.233(4) . ?
C1 C2 1.514(6) . ?
C2 C5 1.361(6) . ?
C2 C3 1.368(7) . ?
C3 C4 1.374(6) . ?
C4 C7 1.376(7) 5 ?
C5 C8 1.361(6) 5 ?
C6 C7 1.509(6) . ?
C7 C8 1.352(6) . ?
C7 C4 1.376(7) 9 ?
C8 C5 1.361(6) 9 ?
C9 O6 1.233(4) 16 ?
C9 C10 1.508(8) . ?
C10 C11 1.370(5) 16 ?
C10 C11 1.370(6) . ?
C11 C11 1.391(9) 15_565 ?
C12 O7 1.233(4) 16 ?
C12 C13 1.509(8) . ?
C13 C14 1.372(5) . ?
C13 C14 1.372(5) 16 ?
C14 C14 1.385(9) 14_556 ?
N1 C25 1.319(13) . ?
N1 C21 1.333(13) . ?
C21 C22 1.341(12) . ?
C22 C23 1.350(13) . ?
C22 C26 1.48(2) . ?
C23 C24 1.306(14) . ?
C24 C25 1.344(13) . ?
C26 O8 1.248(14) . ?
C26 O9 1.254(14) . ?
N1' C21' 1.353(12) . ?
N1' C25' 1.359(12) . ?
C21' C22' 1.362(12) . ?
C22' C23' 1.379(13) . ?
C22' C26' 1.52(2) . ?
C23' C24' 1.343(13) . ?
C24' C25' 1.364(13) . ?
C26' O8' 1.208(13) . ?
C26' O9' 1.203(14) . ?
O8' Ni3 2.080(9) 5 ?

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 Ni1 O6 92.23(14) . . ?
O1 Ni1 O4 94.70(14) . . ?
O6 Ni1 O4 89.93(13) . . ?
O1 Ni1 O7 92.28(14) . . ?
O6 Ni1 O7 91.27(13) . . ?
O4 Ni1 O7 172.87(12) . . ?
O1 Ni1 O3 94.84(15) . . ?
O6 Ni1 O3 172.84(12) . . ?
O4 Ni1 O3 88.39(14) . . ?
O7 Ni1 O3 89.56(13) . . ?
O1 Ni1 N1' 177.5(4) . . ?
O6 Ni1 N1' 88.4(3) . . ?
O4 Ni1 N1' 87.7(4) . . ?
O7 Ni1 N1' 85.3(4) . . ?
O3 Ni1 N1' 84.6(3) . . ?
O1 Ni1 N1 176.2(5) . . ?
O6 Ni1 N1 86.3(5) . . ?
O4 Ni1 N1 81.8(5) . . ?
O7 Ni1 N1 91.3(5) . . ?
O3 Ni1 N1 86.6(5) . . ?
N1' Ni1 N1 6.3(8) . . ?
O1 Ni2 O5 94.17(14) . 16 ?
O1 Ni2 O5 94.17(14) . . ?
O5 Ni2 O5 88.6(2) 16 . ?
O1 Ni2 O2 94.20(14) . . ?
O5 Ni2 O2 171.62(15) 16 . ?
O5 Ni2 O2 90.64(17) . . ?
O1 Ni2 O2 94.20(14) . 16 ?
O5 Ni2 O2 90.64(17) 16 16 ?
O5 Ni2 O2 171.62(15) . 16 ?
O2 Ni2 O2 88.9(2) . 16 ?
O1 Ni2 O10 179.7(3) . . ?
O5 Ni2 O10 85.63(18) 16 . ?
O5 Ni2 O10 85.63(18) . . ?
O2 Ni2 O10 85.99(18) . . ?
O2 Ni2 O10 85.99(18) 16 . ?
O8' Ni3 O8' 90.4(7) 22_565 9 ?
O8' Ni3 O8 89.8(5) 22_565 15_565 ?
O8' Ni3 O8 179.8(6) 9 15_565 ?
O8' Ni3 O8 179.8(6) 22_565 . ?
O8' Ni3 O8 89.8(5) 9 . ?
O8 Ni3 O8 90.1(7) 15_565 . ?
Ni2 O1 Ni1 119.22(10) . . ?
Ni2 O1 Ni1 119.22(10) . 16 ?
Ni1 O1 Ni1 121.6(2) . 16 ?
C1 O2 Ni2 134.0(3) . . ?
C1 O3 Ni1 131.3(3) . . ?
C6 O4 Ni1 131.8(3) . . ?
C6 O5 Ni2 133.6(3) . . ?
C9 O6 Ni1 134.1(3) . . ?
C12 O7 Ni1 134.0(3) . . ?
O2 C1 O3 126.5(4) . . ?
O2 C1 C2 115.2(4) . . ?
O3 C1 C2 118.3(4) . . ?
C5 C2 C3 117.2(4) . . ?
C5 C2 C1 120.6(4) . . ?
C3 C2 C1 122.2(4) . . ?
C2 C3 C4 121.3(5) . . ?
C7 C4 C3 121.2(5) 5 . ?
C8 C5 C2 121.2(5) 5 . ?
O4 C6 O5 126.5(4) . . ?
O4 C6 C7 119.3(4) . . ?
O5 C6 C7 114.2(4) . . ?
C8 C7 C4 116.5(4) . 9 ?
C8 C7 C6 122.0(4) . . ?
C4 C7 C6 121.4(4) 9 . ?
C7 C8 C5 122.7(5) . 9 ?
O6 C9 O6 127.6(5) 16 . ?
O6 C9 C10 116.2(3) 16 . ?
O6 C9 C10 116.2(3) . . ?
C11 C10 C11 116.3(6) 16 . ?
C11 C10 C9 121.8(3) 16 . ?
C11 C10 C9 121.8(3) . . ?
C10 C11 C11 121.8(3) . 15_565 ?
O7 C12 O7 127.6(5) 16 . ?
O7 C12 C13 116.2(3) 16 . ?
O7 C12 C13 116.2(3) . . ?
C14 C13 C14 116.7(6) . 16 ?
C14 C13 C12 121.6(3) . . ?
C14 C13 C12 121.6(3) 16 . ?
C13 C14 C14 121.7(3) . 14_556 ?
C25 N1 C21 118.0(10) . . ?
C25 N1 Ni1 124.5(10) . . ?
C21 N1 Ni1 114.8(9) . . ?
N1 C21 C22 121.4(10) . . ?
C21 C22 C23 117.4(10) . . ?
C21 C22 C26 120.4(9) . . ?
C23 C22 C26 122.1(9) . . ?
C24 C23 C22 119.3(10) . . ?
C23 C24 C25 120.5(10) . . ?
N1 C25 C24 119.7(10) . . ?
O8 C26 O9 118.8(18) . . ?
O8 C26 C22 118.7(13) . . ?
O9 C26 C22 117.7(12) . . ?
C26 O8 Ni3 129.7(12) . . ?
C21' N1' C25' 117.4(9) . . ?
C21' N1' Ni1 114.2(8) . . ?
C25' N1' Ni1 124.7(8) . . ?
N1' C21' C22' 122.4(9) . . ?
C21' C22' C23' 117.1(9) . . ?
C21' C22' C26' 120.5(9) . . ?
C23' C22' C26' 122.0(8) . . ?
C24' C23' C22' 118.1(10) . . ?
C23' C24' C25' 120.6(10) . . ?
C24' C25' N1' 119.7(9) . . ?
O8' C26' O9' 121.2(18) . . ?
O8' C26' C22' 119.8(12) . . ?
O9' C26' C22' 118.5(12) . . ?
C26' O8' Ni3 130.3(12) . 5 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.085

# 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 -0.016 -0.025 -0.019 16393 5310 ' '
_platon_squeeze_details          
;
;