# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1032254'
_audit_update_record             
;
2015-10-22 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;

# 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 0.000 0.000 0.000 1785 684 ' '
2 0.411 -0.009 -0.005 35531 10368 ' '
3 0.500 0.000 0.500 1785 684 ' '
4 0.500 0.500 0.000 1785 684 ' '
5 0.000 0.500 0.500 1785 684 ' '
_platon_squeeze_details          
;
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H48 N6 Ni9 O41'
_chemical_formula_weight         2325.49

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'
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'
Ni Ni -3.0029 0.5091 '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'
'-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'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+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'
'-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'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+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, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+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'
'-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'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'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'
'-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'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -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'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+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'
'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'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+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, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+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'
'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'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-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'
'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'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   41.4694(4)
_cell_length_b                   41.4694(4)
_cell_length_c                   41.4694(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     71315.4(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    100
_cell_measurement_reflns_used    2564
_cell_measurement_theta_min      3.6800
_cell_measurement_theta_max      68.1940

_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    0.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             44800
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5281
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17206
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         76.63
_reflns_number_total             3604
_reflns_number_gt                1845
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_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         3604
_refine_ls_number_parameters     139
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.1259
_refine_ls_wR_factor_ref         0.3793
_refine_ls_wR_factor_gt          0.3492
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_restrained_S_all      1.228
_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
Ni1 Ni 0.18773(3) 0.12899(2) 0.12899(2) 0.0689(5) Uani 1 2 d S . .
O7 O 0.17005(11) 0.13208(10) 0.08337(8) 0.0820(11) Uani 1 1 d . . .
O3 O 0.14659(15) 0.14659(15) 0.14659(15) 0.080(2) Uani 1 6 d S . .
C2 C 0.14949(14) 0.14949(14) 0.03349(19) 0.0716(18) Uani 1 2 d S . .
C4 C 0.19954(14) 0.1240(3) 0.19954(14) 0.106(4) Uani 1 2 d S . .
C1 C 0.15034(12) 0.15034(12) 0.06983(19) 0.0661(17) Uani 1 2 d S . .
N1 N 0.2291(2) 0.1084(2) 0.1084(2) 0.121(3) Uani 1 2 d SDU . .
C3 C 0.16968(17) 0.12819(17) 0.01677(15) 0.0909(19) Uani 1 1 d . . .
H3 H 0.1830 0.1141 0.0280 0.109 Uiso 1 1 calc R . .
O4 O 0.20980(12) 0.12406(18) 0.17264(12) 0.130(2) Uani 1 1 d . . .
C5 C 0.22618(17) 0.1227(4) 0.22618(17) 0.134(5) Uani 1 2 d S . .
C6 C 0.2182(2) 0.1233(4) 0.2577(2) 0.219(8) Uani 1 1 d . . .
H6 H 0.1965 0.1237 0.2637 0.263 Uiso 1 1 calc R . .
Ni2 Ni 0.2041(3) 0.0000 0.0000 0.289(5) Uani 1 8 d SU . .
Ni3 Ni 0.2722(5) 0.0000 0.0000 0.406(9) Uani 1 8 d SU . .
O2 O 0.2219(5) 0.0378(3) 0.0378(3) 0.307(9) Uani 1 2 d SDU . .
C9 C 0.2825(4) 0.0796(3) 0.0796(3) 0.302(11) Uani 1 2 d SDU . .
H9 H 0.3006 0.0702 0.0702 0.362 Uiso 1 2 calc SR . .
C7 C 0.2251(3) 0.0845(2) 0.0845(2) 0.184(6) Uani 1 2 d SDU . .
H7 H 0.2044 0.0783 0.0783 0.221 Uiso 1 2 calc SR . .
C8 C 0.2520(4) 0.0699(3) 0.0699(3) 0.266(9) Uani 1 2 d SDU . .
O1 O 0.2689(5) 0.0330(3) 0.0330(3) 0.309(9) Uani 1 2 d SDU . .
C12 C 0.2483(4) 0.0500(6) 0.0500(6) 0.285(9) Uani 1 2 d SDU . .
C10 C 0.2864(4) 0.1029(3) 0.1029(3) 0.287(11) Uani 1 2 d SDU . .
H10 H 0.3070 0.1091 0.1091 0.345 Uiso 1 2 calc SR . .
O6 O 0.3231(11) 0.0000 0.0000 0.32(2) Uani 1 8 d SU . .
O5 O 0.1741(10) 0.0298(8) 0.0000 0.138(11) Uani 0.25 2 d SPU . .
C11 C 0.2599(3) 0.1171(3) 0.1171(3) 0.240(9) Uani 1 2 d SDU . .
H11 H 0.2629 0.1329 0.1329 0.288 Uiso 1 2 calc SR . .


_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 O3 1.9938(15) . ?
Ni1 O7 2.033(4) . ?
Ni1 O7 2.033(4) 115 ?
Ni1 O4 2.039(4) 115 ?
Ni1 O4 2.039(4) . ?
Ni1 N1 2.097(9) . ?
O7 C1 1.248(5) . ?
O3 Ni1 1.9938(15) 9 ?
O3 Ni1 1.9938(15) 5 ?
C2 C3 1.401(7) . ?
C2 C3 1.401(7) 110 ?
C2 C1 1.508(11) . ?
C4 O4 1.194(6) . ?
C4 O4 1.194(6) 120 ?
C4 C5 1.563(12) . ?
C1 O7 1.248(5) 110 ?
N1 C11 1.376(13) . ?
N1 C7 1.412(12) . ?
C3 C3 1.391(13) 98 ?
C5 C6 1.350(12) 120 ?
C5 C6 1.350(12) . ?
C6 C6 1.414(14) 166 ?
Ni2 O5 1.75(4) . ?
Ni2 O5 1.75(4) 17 ?
Ni2 O5 1.75(4) 99 ?
Ni2 O5 1.75(4) 115 ?
Ni2 O2 2.334(19) 4 ?
Ni2 O2 2.334(19) 98 ?
Ni2 O2 2.334(19) 99 ?
Ni2 O2 2.334(19) . ?
Ni2 Ni3 2.82(2) . ?
Ni3 O1 1.941(16) 4 ?
Ni3 O1 1.941(16) . ?
Ni3 O1 1.941(16) 99 ?
Ni3 O1 1.941(16) 98 ?
Ni3 O6 2.11(5) . ?
O2 C12 1.31(2) . ?
C9 C10 1.377(14) . ?
C9 C8 1.384(13) . ?
C7 C8 1.409(14) . ?
C8 C12 1.18(3) . ?
O1 C12 1.31(2) . ?
C10 C11 1.382(14) . ?
O5 O5 1.75(5) 17 ?
O5 O5 1.75(5) 115 ?

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
O3 Ni1 O7 90.5(2) . . ?
O3 Ni1 O7 90.5(2) . 115 ?
O7 Ni1 O7 89.3(3) . 115 ?
O3 Ni1 O4 95.5(3) . 115 ?
O7 Ni1 O4 90.7(2) . 115 ?
O7 Ni1 O4 174.0(2) 115 115 ?
O3 Ni1 O4 95.5(3) . . ?
O7 Ni1 O4 174.0(2) . . ?
O7 Ni1 O4 90.7(2) 115 . ?
O4 Ni1 O4 88.7(4) 115 . ?
O3 Ni1 N1 176.0(4) . . ?
O7 Ni1 N1 86.6(2) . . ?
O7 Ni1 N1 86.6(2) 115 . ?
O4 Ni1 N1 87.3(3) 115 . ?
O4 Ni1 N1 87.3(3) . . ?
C1 O7 Ni1 133.9(4) . . ?
Ni1 O3 Ni1 119.49(8) . 9 ?
Ni1 O3 Ni1 119.49(8) . 5 ?
Ni1 O3 Ni1 119.49(8) 9 5 ?
C3 C2 C3 120.6(8) . 110 ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C1 119.7(4) 110 . ?
O4 C4 O4 131.8(9) . 120 ?
O4 C4 C5 114.1(4) . . ?
O4 C4 C5 114.1(4) 120 . ?
O7 C1 O7 126.3(7) . 110 ?
O7 C1 C2 116.8(4) . . ?
O7 C1 C2 116.8(4) 110 . ?
C11 N1 C7 118.7(10) . . ?
C11 N1 Ni1 123.0(9) . . ?
C7 N1 Ni1 118.4(7) . . ?
C3 C3 C2 119.7(4) 98 . ?
C4 O4 Ni1 132.0(5) . . ?
C6 C5 C6 118.5(10) 120 . ?
C6 C5 C4 120.7(5) 120 . ?
C6 C5 C4 120.7(5) . . ?
C5 C6 C6 120.7(5) . 166 ?
O5 Ni2 O5 59.8(13) . 17 ?
O5 Ni2 O5 90(2) . 99 ?
O5 Ni2 O5 59.8(13) 17 99 ?
O5 Ni2 O5 59.8(13) . 115 ?
O5 Ni2 O5 90(2) 17 115 ?
O5 Ni2 O5 59.8(13) 99 115 ?
O5 Ni2 O2 134.2(6) . 4 ?
O5 Ni2 O2 75.6(9) 17 4 ?
O5 Ni2 O2 75.6(9) 99 4 ?
O5 Ni2 O2 134.2(6) 115 4 ?
O5 Ni2 O2 75.6(9) . 98 ?
O5 Ni2 O2 75.6(9) 17 98 ?
O5 Ni2 O2 134.2(6) 99 98 ?
O5 Ni2 O2 134.2(6) 115 98 ?
O2 Ni2 O2 84.3(3) 4 98 ?
O5 Ni2 O2 134.2(6) . 99 ?
O5 Ni2 O2 134.2(6) 17 99 ?
O5 Ni2 O2 75.6(9) 99 99 ?
O5 Ni2 O2 75.6(9) 115 99 ?
O2 Ni2 O2 84.3(3) 4 99 ?
O2 Ni2 O2 143.1(12) 98 99 ?
O5 Ni2 O2 75.6(9) . . ?
O5 Ni2 O2 134.2(6) 17 . ?
O5 Ni2 O2 134.2(6) 99 . ?
O5 Ni2 O2 75.6(9) 115 . ?
O2 Ni2 O2 143.1(12) 4 . ?
O2 Ni2 O2 84.3(3) 98 . ?
O2 Ni2 O2 84.3(3) 99 . ?
O5 Ni2 Ni3 135.1(11) . . ?
O5 Ni2 Ni3 135.1(11) 17 . ?
O5 Ni2 Ni3 135.1(11) 99 . ?
O5 Ni2 Ni3 135.1(11) 115 . ?
O2 Ni2 Ni3 71.6(6) 4 . ?
O2 Ni2 Ni3 71.6(6) 98 . ?
O2 Ni2 Ni3 71.6(6) 99 . ?
O2 Ni2 Ni3 71.6(6) . . ?
O1 Ni3 O1 172.0(19) 4 . ?
O1 Ni3 O1 89.72(13) 4 99 ?
O1 Ni3 O1 89.72(13) . 99 ?
O1 Ni3 O1 89.72(13) 4 98 ?
O1 Ni3 O1 89.72(13) . 98 ?
O1 Ni3 O1 172.0(19) 99 98 ?
O1 Ni3 O6 94.0(9) 4 . ?
O1 Ni3 O6 94.0(9) . . ?
O1 Ni3 O6 94.0(9) 99 . ?
O1 Ni3 O6 94.0(9) 98 . ?
O1 Ni3 Ni2 86.0(9) 4 . ?
O1 Ni3 Ni2 86.0(9) . . ?
O1 Ni3 Ni2 86.0(9) 99 . ?
O1 Ni3 Ni2 86.0(9) 98 . ?
O6 Ni3 Ni2 180.0 . . ?
C12 O2 Ni2 142(2) . . ?
C10 C9 C8 121.0(10) . . ?
C8 C7 N1 120.7(11) . . ?
C12 C8 C9 121.7(12) . . ?
C12 C8 C7 119.9(11) . . ?
C9 C8 C7 118.4(12) . . ?
C12 O1 Ni3 143(2) . . ?
C8 C12 O1 131.9(19) . . ?
C8 C12 O2 130.6(18) . . ?
O1 C12 O2 98(3) . . ?
C9 C10 C11 120.5(10) . . ?
O5 O5 O5 90.000(8) 17 115 ?
O5 O5 Ni2 60.1(6) 17 . ?
O5 O5 Ni2 60.1(6) 115 . ?
N1 C11 C10 120.9(10) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        76.63
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.126
