#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001201
loop_
_publ_author_name
'Karotsis, Georgios'
'Stoumpos, Constantinos'
'Collins, Anna'
'White, Fraser'
'Parsons, Simon'
'Slawin, Alexandra M. Z.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
_publ_section_title
;
 Molecular and supramolecular Ni(II) wheels from α-benzoin oxime
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3388
_journal_page_last               3390
_journal_paper_doi               10.1039/b902002k
_journal_year                    2009
_chemical_compound_source        'Giorgos Karotsis'
_chemical_formula_moiety
'[Ni8 (C14H11NO2)8 (Et2O)2 (MeOH)2 (H2O)], 2(Et2O)'
_chemical_formula_sum            'C130 H158 N8 Ni8 O23'
_chemical_formula_weight         2670.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4470(6)
_cell_length_b                   55.1580(13)
_cell_length_c                   21.2010(5)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3105
_cell_measurement_theta_min      2.2705
_cell_volume                     26249.6(11)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67387
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7699
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11216
_exptl_crystal_recrystallization_method 'Diffusion of ET2O into MeOH solution'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13364
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+111.8372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                12122
_reflns_number_total             13364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902002k.txt
_cod_data_source_block           eb8055
_cod_database_code               7001201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'-x+1/2, -y+1/2, z+1'
'x+1/2, y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'-x+1, -y, z+1'
'x+1/2, y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'-x+1, -y+1/2, z+1/2'
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 -0.2500 0.2500 -0.75805(4) 0.0357(2) Uani 1 2 d S . .
Ni2 Ni -0.13334(3) 0.241067(10) -0.83795(3) 0.03296(15) Uani 1 1 d . . .
Ni3 Ni -0.07937(3) 0.239491(10) -0.97563(4) 0.03843(15) Uani 1 1 d . . .
Ni4 Ni -0.13411(3) 0.244671(10) -1.11192(3) 0.03026(14) Uani 1 1 d . . .
Ni5 Ni -0.2500 0.2500 -1.19483(4) 0.02890(19) Uani 1 2 d S . .
O8A O -0.20786(14) 0.21801(6) -1.19316(16) 0.0344(7) Uani 1 1 d . . .
N8A N -0.16687(17) 0.21705(7) -1.14763(19) 0.0306(9) Uani 1 1 d . . .
C8A C -0.1509(2) 0.19655(8) -1.1221(2) 0.0337(11) Uani 1 1 d . . .
C9A C -0.1753(2) 0.17244(8) -1.1386(2) 0.0348(11) Uani 1 1 d . . .
C7A C -0.1050(2) 0.19900(8) -1.0711(2) 0.0341(11) Uani 1 1 d . . .
H7A H -0.1214 0.1918 -1.0314 0.041 Uiso 1 1 calc R . .
O7A O -0.09301(15) 0.22403(6) -1.06047(17) 0.0363(8) Uani 1 1 d . . .
C6A C -0.0473(2) 0.18609(8) -1.0875(3) 0.0368(11) Uani 1 1 d U . .
C1A C -0.0285(3) 0.18325(12) -1.1482(3) 0.0559(15) Uani 1 1 d U . .
H1A H -0.0534 0.1885 -1.1818 0.067 Uiso 1 1 calc R . .
C5A C -0.0118(3) 0.17771(10) -1.0390(3) 0.0512(14) Uani 1 1 d U . .
H5A H -0.0254 0.1789 -0.9967 0.061 Uiso 1 1 calc R . .
C4A C 0.0438(3) 0.16750(12) -1.0513(3) 0.0649(18) Uani 1 1 d U . .
H4A H 0.0689 0.1625 -1.0176 0.078 Uiso 1 1 calc R . .
C3A C 0.0617(3) 0.16479(15) -1.1125(4) 0.079(2) Uani 1 1 d U . .
H3A H 0.0988 0.1573 -1.1215 0.095 Uiso 1 1 calc R . .
C2A C 0.0256(3) 0.17300(16) -1.1621(4) 0.082(2) Uani 1 1 d U . .
H2A H 0.0384 0.1715 -1.2046 0.099 Uiso 1 1 calc R . .
C10A C -0.1846(2) 0.15533(9) -1.0929(3) 0.0387(11) Uani 1 1 d . . .
H10A H -0.1764 0.1592 -1.0501 0.046 Uiso 1 1 calc R . .
C14A C -0.1870(3) 0.16632(10) -1.2010(3) 0.0557(16) Uani 1 1 d . . .
H14A H -0.1811 0.1779 -1.2336 0.067 Uiso 1 1 calc R . .
C13A C -0.2076(3) 0.14276(10) -1.2154(3) 0.0634(18) Uani 1 1 d . . .
H13A H -0.2146 0.1383 -1.2581 0.076 Uiso 1 1 calc R . .
C12A C -0.2177(2) 0.12629(9) -1.1683(3) 0.0452(13) Uani 1 1 d . . .
H12A H -0.2329 0.1106 -1.1779 0.054 Uiso 1 1 calc R . .
C11A C -0.2057(3) 0.13252(8) -1.1081(3) 0.0442(13) Uani 1 1 d . . .
H11A H -0.2120 0.1210 -1.0754 0.053 Uiso 1 1 calc R . .
O8B O -0.07259(14) 0.27135(6) -1.02055(17) 0.0355(8) Uani 1 1 d . . .
N8B N -0.10570(17) 0.27229(7) -1.0729(2) 0.0363(9) Uani 1 1 d . . .
C8B C -0.1241(2) 0.29251(8) -1.0949(2) 0.0344(11) Uani 1 1 d . . .
C7B C -0.1617(2) 0.28995(9) -1.1546(3) 0.0476(15) Uani 1 1 d . . .
H7B H -0.2001 0.2988 -1.1480 0.057 Uiso 1 1 calc R . .
C9B C -0.1098(2) 0.31705(8) -1.0677(2) 0.0344(11) Uani 1 1 d . . .
O7B O -0.17448(15) 0.26534(6) -1.16524(19) 0.0413(9) Uani 1 1 d . . .
C6B C -0.1311(3) 0.30079(10) -1.2094(3) 0.0587(17) Uani 1 1 d U . .
C1B C -0.0790(3) 0.29018(15) -1.2327(4) 0.076(2) Uani 1 1 d U . .
H1B H -0.0627 0.2765 -1.2114 0.092 Uiso 1 1 calc R . .
C5B C -0.1524(4) 0.32090(11) -1.2418(4) 0.083(2) Uani 1 1 d U . .
H5B H -0.1873 0.3288 -1.2273 0.099 Uiso 1 1 calc R . .
C4B C -0.1235(5) 0.32951(14) -1.2947(4) 0.095(2) Uani 1 1 d U . .
H4B H -0.1386 0.3433 -1.3162 0.114 Uiso 1 1 calc R . .
C3B C -0.0736(5) 0.31829(16) -1.3163(4) 0.099(3) Uani 1 1 d U . .
H3B H -0.0545 0.3241 -1.3533 0.118 Uiso 1 1 calc R . .
C2B C -0.0507(4) 0.29886(18) -1.2854(4) 0.090(2) Uani 1 1 d U . .
H2B H -0.0153 0.2913 -1.3002 0.108 Uiso 1 1 calc R . .
C10B C -0.0528(2) 0.32277(9) -1.0478(3) 0.0429(13) Uani 1 1 d . . .
H10B H -0.0218 0.3111 -1.0512 0.051 Uiso 1 1 calc R . .
C14B C -0.1538(3) 0.33462(10) -1.0633(3) 0.0555(16) Uani 1 1 d . . .
H14B H -0.1931 0.3313 -1.0777 0.067 Uiso 1 1 calc R . .
C13B C -0.1400(3) 0.35691(10) -1.0380(3) 0.0586(17) Uani 1 1 d . . .
H13B H -0.1704 0.3688 -1.0341 0.070 Uiso 1 1 calc R . .
C12B C -0.0838(3) 0.36221(10) -1.0182(3) 0.0528(15) Uani 1 1 d . . .
H12B H -0.0748 0.3777 -1.0012 0.063 Uiso 1 1 calc R . .
C11B C -0.0410(3) 0.34516(10) -1.0232(3) 0.0500(14) Uani 1 1 d . . .
H11B H -0.0018 0.3488 -1.0092 0.060 Uiso 1 1 calc R . .
O8C O -0.09751(15) 0.20825(6) -0.93108(16) 0.0361(8) Uani 1 1 d . . .
N8C N -0.12833(16) 0.21111(7) -0.87838(19) 0.0293(8) Uani 1 1 d . . .
C8C C -0.1620(2) 0.19425(8) -0.8552(2) 0.0343(11) Uani 1 1 d . . .
C7C C -0.1911(2) 0.20118(8) -0.7940(2) 0.0352(11) Uani 1 1 d . . .
H7C H -0.2339 0.1962 -0.7953 0.042 Uiso 1 1 calc R . .
C9C C -0.1705(2) 0.16989(8) -0.8841(2) 0.0358(11) Uani 1 1 d . . .
O7C O -0.18772(16) 0.22645(6) -0.78569(18) 0.0429(9) Uani 1 1 d . . .
C6C C -0.1611(2) 0.18890(8) -0.7379(3) 0.0428(13) Uani 1 1 d U . .
C5C C -0.1931(3) 0.18209(11) -0.6858(3) 0.0533(14) Uani 1 1 d U . .
H5C H -0.2351 0.1842 -0.6859 0.064 Uiso 1 1 calc R . .
C1C C -0.0999(3) 0.18535(11) -0.7370(3) 0.0538(15) Uani 1 1 d U . .
H1C H -0.0768 0.1892 -0.7733 0.065 Uiso 1 1 calc R . .
C2C C -0.0729(3) 0.17646(12) -0.6845(4) 0.0648(17) Uani 1 1 d U . .
H2C H -0.0309 0.1744 -0.6845 0.078 Uiso 1 1 calc R . .
C3C C -0.1048(3) 0.17026(11) -0.6313(3) 0.0598(16) Uani 1 1 d U . .
H3C H -0.0851 0.1648 -0.5942 0.072 Uiso 1 1 calc R . .
C4C C -0.1661(3) 0.17227(13) -0.6334(3) 0.0658(17) Uani 1 1 d U . .
H4C H -0.1896 0.1669 -0.5988 0.079 Uiso 1 1 calc R . .
C14C C -0.1232(2) 0.15699(9) -0.9092(3) 0.0376(11) Uani 1 1 d . . .
H14C H -0.0843 0.1638 -0.9093 0.045 Uiso 1 1 calc R . .
C10C C -0.2265(2) 0.15931(9) -0.8837(3) 0.0416(12) Uani 1 1 d . . .
H10C H -0.2593 0.1677 -0.8654 0.050 Uiso 1 1 calc R . .
C11C C -0.2348(3) 0.13647(9) -0.9099(3) 0.0453(13) Uani 1 1 d . . .
H11C H -0.2736 0.1296 -0.9116 0.054 Uiso 1 1 calc R . .
C12C C -0.1869(2) 0.12382(9) -0.9336(3) 0.0445(13) Uani 1 1 d . . .
H12C H -0.1922 0.1079 -0.9495 0.053 Uiso 1 1 calc R . .
C13C C -0.1325(3) 0.13406(9) -0.9342(3) 0.0470(14) Uani 1 1 d . . .
H13C H -0.1000 0.1254 -0.9521 0.056 Uiso 1 1 calc R . .
O8D O -0.18638(16) 0.27567(6) -0.76060(17) 0.0404(8) Uani 1 1 d . . .
N8D N -0.14546(18) 0.27174(7) -0.8046(2) 0.0347(9) Uani 1 1 d . . .
C8D C -0.1154(2) 0.28922(9) -0.8292(2) 0.0364(11) Uani 1 1 d . . .
C7D C -0.0718(2) 0.28075(8) -0.8794(2) 0.0348(11) Uani 1 1 d . . .
H7D H -0.0799 0.2899 -0.9193 0.042 Uiso 1 1 calc R . .
C9D C -0.1233(2) 0.31536(9) -0.8147(2) 0.0368(11) Uani 1 1 d . . .
O7D O -0.07996(15) 0.25547(6) -0.89103(15) 0.0318(7) Uani 1 1 d . . .
C6D C -0.0070(2) 0.28506(10) -0.8600(3) 0.0507(14) Uani 1 1 d U . .
C1D C 0.0155(3) 0.27690(18) -0.8049(4) 0.087(2) Uani 1 1 d U . .
H1D H -0.0103 0.2694 -0.7753 0.105 Uiso 1 1 calc R . .
C5D C 0.0322(3) 0.29647(15) -0.9009(6) 0.102(3) Uani 1 1 d U . .
H5D H 0.0191 0.3024 -0.9406 0.122 Uiso 1 1 calc R . .
C4D C 0.0908(4) 0.29904(19) -0.8822(7) 0.138(4) Uani 1 1 d U . .
H4D H 0.1174 0.3075 -0.9092 0.165 Uiso 1 1 calc R . .
C3D C 0.1108(4) 0.2905(2) -0.8299(7) 0.120(4) Uani 1 1 d U . .
H3D H 0.1518 0.2925 -0.8199 0.144 Uiso 1 1 calc R . .
C2D C 0.0762(4) 0.2793(2) -0.7906(5) 0.115(3) Uani 1 1 d U . .
H2D H 0.0918 0.2727 -0.7525 0.138 Uiso 1 1 calc R . .
C14D C -0.1483(2) 0.32308(10) -0.7588(3) 0.0439(13) Uani 1 1 d . . .
H14D H -0.1615 0.3117 -0.7283 0.053 Uiso 1 1 calc R . .
C10D C -0.1039(2) 0.33254(9) -0.8587(3) 0.0488(14) Uani 1 1 d . . .
H10D H -0.0863 0.3274 -0.8972 0.059 Uiso 1 1 calc R . .
C11D C -0.1104(3) 0.35707(10) -0.8458(3) 0.0590(17) Uani 1 1 d . . .
H11D H -0.0974 0.3687 -0.8759 0.071 Uiso 1 1 calc R . .
C12D C -0.1349(3) 0.36466(10) -0.7910(3) 0.0511(15) Uani 1 1 d . . .
H12D H -0.1387 0.3815 -0.7828 0.061 Uiso 1 1 calc R . .
C13D C -0.1540(2) 0.34830(10) -0.7475(3) 0.0483(14) Uani 1 1 d . . .
H13D H -0.1714 0.3538 -0.7092 0.058 Uiso 1 1 calc R . .
O1E O -0.2500 0.2500 -1.2912(3) 0.0500(14) Uani 1 2 d S . .
C2E C -0.2945(4) 0.23686(17) -1.3269(4) 0.086(2) Uani 1 1 d U . .
H2EA H -0.3259 0.2317 -1.2970 0.103 Uiso 1 1 calc R . .
H2EB H -0.3131 0.2485 -1.3566 0.103 Uiso 1 1 calc R . .
C3E C -0.2779(7) 0.2169(2) -1.3608(7) 0.169(6) Uani 1 1 d U . .
H3EA H -0.3127 0.2103 -1.3829 0.254 Uiso 1 1 calc R . .
H3EB H -0.2617 0.2046 -1.3323 0.254 Uiso 1 1 calc R . .
H3EC H -0.2475 0.2215 -1.3917 0.254 Uiso 1 1 calc R . .
O1F O -0.1845(3) 0.24664(10) -0.9763(4) 0.0393(15) Uani 0.50 1 d P . .
C2F C -0.2153(4) 0.27294(15) -0.9524(4) 0.080(2) Uiso 1 1 d . . .
H2F1 H -0.2323 0.2716 -0.9094 0.096 Uiso 0.50 1 calc PR . .
H2F2 H -0.1862 0.2864 -0.9534 0.096 Uiso 0.50 1 calc PR . .
H2F3 H -0.1782 0.2794 -0.9700 0.120 Uiso 0.50 1 d PR . .
H2F4 H -0.2097 0.2559 -0.9408 0.120 Uiso 0.50 1 d PR . .
H2F5 H -0.2262 0.2823 -0.9148 0.120 Uiso 0.50 1 d PR . .
C3F C -0.2617(4) 0.27600(19) -0.9998(5) 0.108(3) Uiso 1 1 d . . .
H3F1 H -0.2463 0.2728 -1.0428 0.129 Uiso 0.50 1 calc PR . .
H3F2 H -0.2790 0.2925 -0.9984 0.129 Uiso 0.50 1 calc PR . .
H3F3 H -0.2964 0.2667 -0.9856 0.161 Uiso 0.50 1 d PR . .
H3F4 H -0.2476 0.2695 -1.0402 0.161 Uiso 0.50 1 d PR . .
H3F5 H -0.2728 0.2931 -1.0051 0.161 Uiso 0.50 1 d PR . .
O1G O 0.01159(17) 0.23478(7) -0.9788(2) 0.0606(10) Uani 1 1 d . . .
H1G H 0.0313 0.2386 -1.0172 0.073 Uiso 1 1 calc R . .
C2G C 0.0463(4) 0.2265(2) -0.9294(4) 0.125(4) Uani 1 1 d . . .
H2GA H 0.0882 0.2262 -0.9424 0.187 Uiso 1 1 calc R . .
H2GB H 0.0336 0.2101 -0.9177 0.187 Uiso 1 1 calc R . .
H2GC H 0.0417 0.2373 -0.8931 0.187 Uiso 1 1 calc R . .
O1H O -0.2500 0.2500 -0.6638(3) 0.0678(19) Uani 1 2 d S . .
H1H1 H -0.2803 0.2614 -0.6484 0.102 Uiso 0.50 1 d PR . .
H1H2 H -0.2107 0.2550 -0.6484 0.102 Uiso 0.50 1 d PR . .
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
O7C Ni1 O7C 145.9(2) 8_454 . ?
O7C Ni1 O1H 107.07(11) 8_454 . ?
O7C Ni1 O1H 107.07(11) . . ?
O7C Ni1 O8D 87.30(14) 8_454 8_454 ?
O7C Ni1 O8D 91.79(14) . 8_454 ?
O1H Ni1 O8D 91.54(11) . 8_454 ?
O7C Ni1 O8D 91.79(14) 8_454 . ?
O7C Ni1 O8D 87.30(14) . . ?
O1H Ni1 O8D 91.54(11) . . ?
O8D Ni1 O8D 176.9(2) 8_454 . ?
O7D Ni2 O7C 179.09(18) . . ?
O7D Ni2 N8D 86.25(17) . . ?
O7C Ni2 N8D 94.17(17) . . ?
O7D Ni2 N8C 93.59(16) . . ?
O7C Ni2 N8C 85.90(16) . . ?
N8D Ni2 N8C 173.16(17) . . ?
O7D Ni3 O8B 92.31(14) . . ?
O7D Ni3 O8C 87.42(14) . . ?
O8B Ni3 O8C 172.64(14) . . ?
O7D Ni3 O7A 170.84(14) . . ?
O8B Ni3 O7A 87.62(14) . . ?
O8C Ni3 O7A 91.48(14) . . ?
O7D Ni3 O1G 95.24(17) . . ?
O8B Ni3 O1G 91.14(16) . . ?
O8C Ni3 O1G 96.21(16) . . ?
O7A Ni3 O1G 93.92(17) . . ?
O7D Ni3 O1F 85.8(2) . . ?
O8B Ni3 O1F 85.84(18) . . ?
O8C Ni3 O1F 86.81(19) . . ?
O7A Ni3 O1F 85.1(2) . . ?
O1G Ni3 O1F 176.9(2) . . ?
O7A Ni4 O7B 178.77(18) . . ?
O7A Ni4 N8B 94.15(16) . . ?
O7B Ni4 N8B 86.24(17) . . ?
O7A Ni4 N8A 86.10(16) . . ?
O7B Ni4 N8A 93.59(16) . . ?
N8B Ni4 N8A 176.28(18) . . ?
O7B Ni5 O7B 143.4(2) 8_454 . ?
O7B Ni5 O8A 91.27(13) 8_454 . ?
O7B Ni5 O8A 88.09(13) . . ?
O7B Ni5 O8A 88.09(13) 8_454 8_454 ?
O7B Ni5 O8A 91.27(13) . 8_454 ?
O8A Ni5 O8A 178.0(2) . 8_454 ?
O7B Ni5 O1E 108.32(12) 8_454 . ?
O7B Ni5 O1E 108.32(12) . . ?
O8A Ni5 O1E 91.02(10) . . ?
O8A Ni5 O1E 91.02(10) 8_454 . ?
N8A O8A Ni5 111.9(3) . . ?
C8A N8A O8A 121.6(4) . . ?
C8A N8A Ni4 115.7(3) . . ?
O8A N8A Ni4 122.4(3) . . ?
N8A C8A C9A 125.4(5) . . ?
N8A C8A C7A 114.2(4) . . ?
C9A C8A C7A 120.4(4) . . ?
C10A C9A C14A 118.5(5) . . ?
C10A C9A C8A 120.5(5) . . ?
C14A C9A C8A 120.9(5) . . ?
O7A C7A C8A 109.4(4) . . ?
O7A C7A C6A 109.2(4) . . ?
C8A C7A C6A 112.2(4) . . ?
O7A C7A H7A 108.6 . . ?
C8A C7A H7A 108.6 . . ?
C6A C7A H7A 108.6 . . ?
C7A O7A Ni4 114.4(3) . . ?
C7A O7A Ni3 125.5(3) . . ?
Ni4 O7A Ni3 110.24(16) . . ?
C1A C6A C5A 119.0(5) . . ?
C1A C6A C7A 122.3(5) . . ?
C5A C6A C7A 118.7(5) . . ?
C6A C1A C2A 121.6(6) . . ?
C6A C1A H1A 119.2 . . ?
C2A C1A H1A 119.2 . . ?
C6A C5A C4A 120.9(6) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C3A C4A C5A 119.0(6) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C4A C3A C2A 120.5(6) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C1A C2A C3A 119.0(6) . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A H2A 120.5 . . ?
C9A C10A C11A 121.0(5) . . ?
C9A C10A H10A 119.5 . . ?
C11A C10A H10A 119.5 . . ?
C9A C14A C13A 119.4(6) . . ?
C9A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
C12A C13A C14A 120.4(6) . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A H13A 119.8 . . ?
C11A C12A C13A 119.3(5) . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A H12A 120.4 . . ?
C12A C11A C10A 121.4(5) . . ?
C12A C11A H11A 119.3 . . ?
C10A C11A H11A 119.3 . . ?
N8B O8B Ni3 112.7(3) . . ?
C8B N8B O8B 121.1(4) . . ?
C8B N8B Ni4 116.4(3) . . ?
O8B N8B Ni4 122.1(3) . . ?
N8B C8B C9B 125.2(5) . . ?
N8B C8B C7B 113.6(4) . . ?
C9B C8B C7B 121.2(4) . . ?
O7B C7B C6B 111.1(5) . . ?
O7B C7B C8B 109.6(4) . . ?
C6B C7B C8B 110.9(4) . . ?
O7B C7B H7B 108.4 . . ?
C6B C7B H7B 108.4 . . ?
C8B C7B H7B 108.4 . . ?
C10B C9B C14B 118.6(5) . . ?
C10B C9B C8B 121.2(4) . . ?
C14B C9B C8B 120.1(5) . . ?
C7B O7B Ni4 113.5(3) . . ?
C7B O7B Ni5 129.3(3) . . ?
Ni4 O7B Ni5 110.39(16) . . ?
C5B C6B C1B 116.6(7) . . ?
C5B C6B C7B 123.5(7) . . ?
C1B C6B C7B 119.9(5) . . ?
C2B C1B C6B 121.9(8) . . ?
C2B C1B H1B 119.0 . . ?
C6B C1B H1B 119.0 . . ?
C4B C5B C6B 121.0(9) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C3B C4B C5B 120.2(8) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C2B C3B C4B 120.7(9) . . ?
C2B C3B H3B 119.6 . . ?
C4B C3B H3B 119.6 . . ?
C3B C2B C1B 119.5(10) . . ?
C3B C2B H2B 120.2 . . ?
C1B C2B H2B 120.2 . . ?
C11B C10B C9B 120.1(5) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C13B C14B C9B 119.3(6) . . ?
C13B C14B H14B 120.3 . . ?
C9B C14B H14B 120.3 . . ?
C12B C13B C14B 121.4(5) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B H13B 119.3 . . ?
C11B C12B C13B 119.1(5) . . ?
C11B C12B H12B 120.4 . . ?
C13B C12B H12B 120.4 . . ?
C12B C11B C10B 121.5(5) . . ?
C12B C11B H11B 119.3 . . ?
C10B C11B H11B 119.3 . . ?
N8C O8C Ni3 113.6(3) . . ?
C8C N8C O8C 122.6(4) . . ?
C8C N8C Ni2 115.3(3) . . ?
O8C N8C Ni2 121.7(3) . . ?
N8C C8C C9C 124.5(4) . . ?
N8C C8C C7C 113.5(4) . . ?
C9C C8C C7C 122.0(4) . . ?
O7C C7C C8C 109.7(4) . . ?
O7C C7C C6C 108.6(4) . . ?
C8C C7C C6C 111.7(4) . . ?
O7C C7C H7C 108.9 . . ?
C8C C7C H7C 108.9 . . ?
C6C C7C H7C 108.9 . . ?
C14C C9C C10C 118.8(5) . . ?
C14C C9C C8C 121.6(4) . . ?
C10C C9C C8C 119.5(4) . . ?
C7C O7C Ni2 113.3(3) . . ?
C7C O7C Ni1 130.1(3) . . ?
Ni2 O7C Ni1 110.94(16) . . ?
C5C C6C C1C 118.1(5) . . ?
C5C C6C C7C 121.3(5) . . ?
C1C C6C C7C 120.6(5) . . ?
C6C C5C C4C 121.9(6) . . ?
C6C C5C H5C 119.1 . . ?
C4C C5C H5C 119.1 . . ?
C2C C1C C6C 120.1(6) . . ?
C2C C1C H1C 119.9 . . ?
C6C C1C H1C 119.9 . . ?
C1C C2C C3C 122.0(6) . . ?
C1C C2C H2C 119.0 . . ?
C3C C2C H2C 119.0 . . ?
C2C C3C C4C 118.0(6) . . ?
C2C C3C H3C 121.0 . . ?
C4C C3C H3C 121.0 . . ?
C5C C4C C3C 119.7(6) . . ?
C5C C4C H4C 120.1 . . ?
C3C C4C H4C 120.1 . . ?
C9C C14C C13C 120.0(5) . . ?
C9C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C9C C10C C11C 120.0(5) . . ?
C9C C10C H10C 120.0 . . ?
C11C C10C H10C 120.0 . . ?
C12C C11C C10C 120.0(5) . . ?
C12C C11C H11C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
C13C C12C C11C 120.0(5) . . ?
C13C C12C H12C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C12C C13C C14C 121.1(5) . . ?
C12C C13C H13C 119.5 . . ?
C14C C13C H13C 119.5 . . ?
N8D O8D Ni1 113.3(3) . . ?
C8D N8D O8D 121.7(4) . . ?
C8D N8D Ni2 116.8(4) . . ?
O8D N8D Ni2 121.3(3) . . ?
N8D C8D C9D 125.4(5) . . ?
N8D C8D C7D 113.1(4) . . ?
C9D C8D C7D 121.4(5) . . ?
O7D C7D C8D 109.8(4) . . ?
O7D C7D C6D 108.7(4) . . ?
C8D C7D C6D 112.1(4) . . ?
O7D C7D H7D 108.7 . . ?
C8D C7D H7D 108.7 . . ?
C6D C7D H7D 108.7 . . ?
C14D C9D C10D 119.4(5) . . ?
C14D C9D C8D 121.8(5) . . ?
C10D C9D C8D 118.8(5) . . ?
C7D O7D Ni2 113.7(3) . . ?
C7D O7D Ni3 125.8(3) . . ?
Ni2 O7D Ni3 111.44(16) . . ?
C1D C6D C5D 117.0(7) . . ?
C1D C6D C7D 122.4(7) . . ?
C5D C6D C7D 120.4(6) . . ?
C6D C1D C2D 121.3(10) . . ?
C6D C1D H1D 119.3 . . ?
C2D C1D H1D 119.3 . . ?
C4D C5D C6D 118.2(10) . . ?
C4D C5D H5D 120.9 . . ?
C6D C5D H5D 120.9 . . ?
C3D C4D C5D 122.9(12) . . ?
C3D C4D H4D 118.6 . . ?
C5D C4D H4D 118.6 . . ?
C4D C3D C2D 121.3(10) . . ?
C4D C3D H3D 119.4 . . ?
C2D C3D H3D 119.4 . . ?
C3D C2D C1D 119.2(11) . . ?
C3D C2D H2D 120.4 . . ?
C1D C2D H2D 120.4 . . ?
C9D C14D C13D 119.1(6) . . ?
C9D C14D H14D 120.5 . . ?
C13D C14D H14D 120.5 . . ?
C11D C10D C9D 119.8(6) . . ?
C11D C10D H10D 120.1 . . ?
C9D C10D H10D 120.1 . . ?
C12D C11D C10D 120.9(6) . . ?
C12D C11D H11D 119.6 . . ?
C10D C11D H11D 119.6 . . ?
C11D C12D C13D 120.4(5) . . ?
C11D C12D H12D 119.8 . . ?
C13D C12D H12D 119.8 . . ?
C12D C13D C14D 120.5(6) . . ?
C12D C13D H13D 119.8 . . ?
C14D C13D H13D 119.8 . . ?
C2E O1E C2E 116.9(7) . 8_454 ?
C2E O1E Ni5 121.6(4) . . ?
C2E O1E Ni5 121.6(4) 8_454 . ?
C3E C2E O1E 119.4(9) . . ?
C3E C2E H2EA 107.5 . . ?
O1E C2E H2EA 107.5 . . ?
C3E C2E H2EB 107.5 . . ?
O1E C2E H2EB 107.5 . . ?
H2EA C2E H2EB 107.0 . . ?
C2E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C2F O1F C3F 113.8(5) . 8_454 ?
C2F O1F Ni3 123.0(4) . . ?
C3F O1F Ni3 123.2(4) 8_454 . ?
C2F O1F H2F4 33.0 . . ?
C3F O1F H2F4 99.8 8_454 . ?
Ni3 O1F H2F4 126.5 . . ?
C3F C2F O1F 100.7(7) . . ?
C3F C2F H2F1 111.6 . . ?
O1F C2F H2F1 111.6 . . ?
C3F C2F H2F2 111.6 . . ?
O1F C2F H2F2 111.6 . . ?
H2F1 C2F H2F2 109.4 . . ?
C3F C2F H2F3 107.6 . . ?
O1F C2F H2F3 81.2 . . ?
H2F1 C2F H2F3 135.0 . . ?
H2F2 C2F H2F3 32.7 . . ?
C3F C2F H2F4 112.1 . . ?
O1F C2F H2F4 36.6 . . ?
H2F1 C2F H2F4 75.2 . . ?
H2F2 C2F H2F4 129.9 . . ?
H2F3 C2F H2F4 109.5 . . ?
C3F C2F H2F5 108.7 . . ?
O1F C2F H2F5 143.2 . . ?
H2F1 C2F H2F5 36.6 . . ?
H2F2 C2F H2F5 77.8 . . ?
H2F3 C2F H2F5 109.5 . . ?
H2F4 C2F H2F5 109.5 . . ?
C2F C3F O1F 102.0(7) . 8_454 ?
C2F C3F H3F1 111.4 . . ?
O1F C3F H3F1 111.4 8_454 . ?
C2F C3F H3F2 111.4 . . ?
O1F C3F H3F2 111.4 8_454 . ?
H3F1 C3F H3F2 109.2 . . ?
C2F C3F H3F3 107.2 . . ?
O1F C3F H3F3 12.3 8_454 . ?
H3F1 C3F H3F3 117.9 . . ?
H3F2 C3F H3F3 99.1 . . ?
C2F C3F H3F4 109.2 . . ?
O1F C3F H3F4 101.7 8_454 . ?
H3F1 C3F H3F4 11.3 . . ?
H3F2 C3F H3F4 119.4 . . ?
H3F3 C3F H3F4 109.5 . . ?
C2F C3F H3F5 111.9 . . ?
O1F C3F H3F5 121.6 8_454 . ?
H3F1 C3F H3F5 98.9 . . ?
H3F2 C3F H3F5 11.7 . . ?
H3F3 C3F H3F5 109.5 . . ?
H3F4 C3F H3F5 109.5 . . ?
C2G O1G Ni3 125.1(5) . . ?
C2G O1G H1G 117.4 . . ?
Ni3 O1G H1G 117.4 . . ?
O1G C2G H2GA 109.5 . . ?
O1G C2G H2GB 109.5 . . ?
H2GA C2G H2GB 109.5 . . ?
O1G C2G H2GC 109.5 . . ?
H2GA C2G H2GC 109.5 . . ?
H2GB C2G H2GC 109.5 . . ?
Ni1 O1H H1H1 109.5 . . ?
Ni1 O1H H1H2 109.5 . . ?
H1H1 O1H H1H2 109.5 . . ?
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 O7C 1.996(3) 8_454 ?
Ni1 O7C 1.996(3) . ?
Ni1 O1H 1.999(7) . ?
Ni1 O8D 2.012(4) 8_454 ?
Ni1 O8D 2.012(4) . ?
Ni2 O7D 1.826(3) . ?
Ni2 O7C 1.835(4) . ?
Ni2 N8D 1.854(4) . ?
Ni2 N8C 1.865(4) . ?
Ni3 O7D 1.999(3) . ?
Ni3 O8B 2.004(3) . ?
Ni3 O8C 2.007(3) . ?
Ni3 O7A 2.014(4) . ?
Ni3 O1G 2.059(4) . ?
Ni3 O1F 2.392(6) . ?
Ni4 O7A 1.827(3) . ?
Ni4 O7B 1.844(3) . ?
Ni4 N8B 1.847(4) . ?
Ni4 N8A 1.853(4) . ?
Ni5 O7B 1.996(3) 8_454 ?
Ni5 O7B 1.996(3) . ?
Ni5 O8A 2.002(3) . ?
Ni5 O8A 2.002(3) 8_454 ?
Ni5 O1E 2.043(6) . ?
O8A N8A 1.334(5) . ?
N8A C8A 1.304(6) . ?
C8A C9A 1.480(6) . ?
C8A C7A 1.498(7) . ?
C9A C10A 1.369(7) . ?
C9A C14A 1.389(8) . ?
C7A O7A 1.424(5) . ?
C7A C6A 1.519(7) . ?
C7A H7A 1.0000 . ?
C6A C1A 1.365(8) . ?
C6A C5A 1.382(8) . ?
C1A C2A 1.370(9) . ?
C1A H1A 0.9500 . ?
C5A C4A 1.393(8) . ?
C5A H5A 0.9500 . ?
C4A C3A 1.367(10) . ?
C4A H4A 0.9500 . ?
C3A C2A 1.402(11) . ?
C3A H3A 0.9500 . ?
C2A H2A 0.9500 . ?
C10A C11A 1.383(7) . ?
C10A H10A 0.9500 . ?
C14A C13A 1.413(7) . ?
C14A H14A 0.9500 . ?
C13A C12A 1.369(8) . ?
C13A H13A 0.9500 . ?
C12A C11A 1.348(8) . ?
C12A H12A 0.9500 . ?
C11A H11A 0.9500 . ?
O8B N8B 1.337(5) . ?
N8B C8B 1.277(6) . ?
C8B C9B 1.506(6) . ?
C8B C7B 1.528(8) . ?
C7B O7B 1.406(6) . ?
C7B C6B 1.477(9) . ?
C7B H7B 1.0000 . ?
C9B C10B 1.385(7) . ?
C9B C14B 1.386(7) . ?
C6B C5B 1.390(9) . ?
C6B C1B 1.398(10) . ?
C1B C2B 1.372(10) . ?
C1B H1B 0.9500 . ?
C5B C4B 1.380(12) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.360(14) . ?
C4B H4B 0.9500 . ?
C3B C2B 1.356(13) . ?
C3B H3B 0.9500 . ?
C2B H2B 0.9500 . ?
C10B C11B 1.367(7) . ?
C10B H10B 0.9500 . ?
C14B C13B 1.377(8) . ?
C14B H14B 0.9500 . ?
C13B C12B 1.362(9) . ?
C13B H13B 0.9500 . ?
C12B C11B 1.348(9) . ?
C12B H12B 0.9500 . ?
C11B H11B 0.9500 . ?
O8C N8C 1.323(5) . ?
N8C C8C 1.295(6) . ?
C8C C9C 1.488(7) . ?
C8C C7C 1.503(7) . ?
C7C O7C 1.407(6) . ?
C7C C6C 1.525(7) . ?
C7C H7C 1.0000 . ?
C9C C14C 1.385(7) . ?
C9C C10C 1.387(7) . ?
C6C C5C 1.370(8) . ?
C6C C1C 1.388(8) . ?
C5C C4C 1.377(9) . ?
C5C H5C 0.9500 . ?
C1C C2C 1.359(9) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.379(10) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.383(9) . ?
C3C H3C 0.9500 . ?
C4C H4C 0.9500 . ?
C14C C13C 1.387(7) . ?
C14C H14C 0.9500 . ?
C10C C11C 1.390(7) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.378(7) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.344(8) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?
O8D N8D 1.327(5) . ?
N8D C8D 1.288(6) . ?
C8D C9D 1.486(7) . ?
C8D C7D 1.518(7) . ?
C7D O7D 1.428(5) . ?
C7D C6D 1.530(7) . ?
C7D H7D 1.0000 . ?
C9D C14D 1.378(8) . ?
C9D C10D 1.399(8) . ?
C6D C1D 1.349(10) . ?
C6D C5D 1.387(11) . ?
C1D C2D 1.403(12) . ?
C1D H1D 0.9500 . ?
C5D C4D 1.379(11) . ?
C5D H5D 0.9500 . ?
C4D C3D 1.287(17) . ?
C4D H4D 0.9500 . ?
C3D C2D 1.297(17) . ?
C3D H3D 0.9500 . ?
C2D H2D 0.9500 . ?
C14D C13D 1.418(7) . ?
C14D H14D 0.9500 . ?
C10D C11D 1.388(7) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.352(9) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.361(9) . ?
C12D H12D 0.9500 . ?
C13D H13D 0.9500 . ?
O1E C2E 1.448(8) . ?
O1E C2E 1.448(8) 8_454 ?
C2E C3E 1.365(13) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
O1F C2F 1.685(10) . ?
O1F C3F 1.808(11) 8_454 ?
O1F H2F4 1.0720 . ?
C2F C3F 1.458(11) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
C2F H2F3 0.9800 . ?
C2F H2F4 0.9797 . ?
C2F H2F5 0.9802 . ?
C3F O1F 1.808(11) 8_454 ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C3F H3F3 0.9801 . ?
C3F H3F4 0.9801 . ?
C3F H3F5 0.9797 . ?
O1G C2G 1.383(9) . ?
O1G H1G 0.9500 . ?
C2G H2GA 0.9800 . ?
C2G H2GB 0.9800 . ?
C2G H2GC 0.9800 . ?
O1H H1H1 0.9801 . ?
O1H H1H2 0.9801 . ?
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
O7B Ni5 O8A N8A -111.0(3) 8_454 . . . ?
O7B Ni5 O8A N8A 32.3(3) . . . . ?
O8A Ni5 O8A N8A -39.4(3) 8_454 . . . ?
O1E Ni5 O8A N8A 140.6(3) . . . . ?
Ni5 O8A N8A C8A 153.3(3) . . . . ?
Ni5 O8A N8A Ni4 -21.2(4) . . . . ?
O7A Ni4 N8A C8A 2.8(3) . . . . ?
O7B Ni4 N8A C8A -178.4(3) . . . . ?
N8B Ni4 N8A C8A -91(3) . . . . ?
O7A Ni4 N8A O8A 177.5(3) . . . . ?
O7B Ni4 N8A O8A -3.6(4) . . . . ?
N8B Ni4 N8A O8A 84(3) . . . . ?
O8A N8A C8A C9A -0.7(7) . . . . ?
Ni4 N8A C8A C9A 174.1(4) . . . . ?
O8A N8A C8A C7A -179.1(4) . . . . ?
Ni4 N8A C8A C7A -4.3(5) . . . . ?
N8A C8A C9A C10A -142.3(5) . . . . ?
C7A C8A C9A C10A 36.0(7) . . . . ?
N8A C8A C9A C14A 40.3(7) . . . . ?
C7A C8A C9A C14A -141.4(5) . . . . ?
N8A C8A C7A O7A 3.8(6) . . . . ?
C9A C8A C7A O7A -174.7(4) . . . . ?
N8A C8A C7A C6A -117.6(4) . . . . ?
C9A C8A C7A C6A 63.9(5) . . . . ?
C8A C7A O7A Ni4 -1.6(5) . . . . ?
C6A C7A O7A Ni4 121.6(4) . . . . ?
C8A C7A O7A Ni3 140.7(3) . . . . ?
C6A C7A O7A Ni3 -96.1(4) . . . . ?
O7B Ni4 O7A C7A -76(7) . . . . ?
N8B Ni4 O7A C7A 175.9(3) . . . . ?
N8A Ni4 O7A C7A -0.4(3) . . . . ?
O7B Ni4 O7A Ni3 136(7) . . . . ?
N8B Ni4 O7A Ni3 27.9(2) . . . . ?
N8A Ni4 O7A Ni3 -148.35(19) . . . . ?
O7D Ni3 O7A C7A -87.8(9) . . . . ?
O8B Ni3 O7A C7A -177.5(4) . . . . ?
O8C Ni3 O7A C7A -4.9(4) . . . . ?
O1G Ni3 O7A C7A 91.5(4) . . . . ?
O1F Ni3 O7A C7A -91.5(4) . . . . ?
O7D Ni3 O7A Ni4 55.8(9) . . . . ?
O8B Ni3 O7A Ni4 -33.97(17) . . . . ?
O8C Ni3 O7A Ni4 138.72(18) . . . . ?
O1G Ni3 O7A Ni4 -124.95(19) . . . . ?
O1F Ni3 O7A Ni4 52.1(2) . . . . ?
O7A C7A C6A C1A -91.8(6) . . . . ?
C8A C7A C6A C1A 29.6(7) . . . . ?
O7A C7A C6A C5A 85.8(6) . . . . ?
C8A C7A C6A C5A -152.8(5) . . . . ?
C5A C6A C1A C2A -2.0(10) . . . . ?
C7A C6A C1A C2A 175.6(7) . . . . ?
C1A C6A C5A C4A 2.9(9) . . . . ?
C7A C6A C5A C4A -174.8(6) . . . . ?
C6A C5A C4A C3A -3.1(11) . . . . ?
C5A C4A C3A C2A 2.4(13) . . . . ?
C6A C1A C2A C3A 1.4(13) . . . . ?
C4A C3A C2A C1A -1.6(14) . . . . ?
C14A C9A C10A C11A -0.7(8) . . . . ?
C8A C9A C10A C11A -178.1(5) . . . . ?
C10A C9A C14A C13A -0.4(9) . . . . ?
C8A C9A C14A C13A 177.1(6) . . . . ?
C9A C14A C13A C12A 1.8(11) . . . . ?
C14A C13A C12A C11A -2.2(10) . . . . ?
C13A C12A C11A C10A 1.1(9) . . . . ?
C9A C10A C11A C12A 0.3(8) . . . . ?
O7D Ni3 O8B N8B -140.3(3) . . . . ?
O8C Ni3 O8B N8B -52.5(13) . . . . ?
O7A Ni3 O8B N8B 30.6(3) . . . . ?
O1G Ni3 O8B N8B 124.4(3) . . . . ?
O1F Ni3 O8B N8B -54.7(3) . . . . ?
Ni3 O8B N8B C8B 154.8(4) . . . . ?
Ni3 O8B N8B Ni4 -18.2(4) . . . . ?
O7A Ni4 N8B C8B -179.9(4) . . . . ?
O7B Ni4 N8B C8B 1.3(4) . . . . ?
N8A Ni4 N8B C8B -86(3) . . . . ?
O7A Ni4 N8B O8B -6.5(4) . . . . ?
O7B Ni4 N8B O8B 174.6(4) . . . . ?
N8A Ni4 N8B O8B 87(3) . . . . ?
O8B N8B C8B C9B 2.4(8) . . . . ?
Ni4 N8B C8B C9B 175.8(4) . . . . ?
O8B N8B C8B C7B -179.5(4) . . . . ?
Ni4 N8B C8B C7B -6.1(6) . . . . ?
N8B C8B C7B O7B 9.1(7) . . . . ?
C9B C8B C7B O7B -172.7(4) . . . . ?
N8B C8B C7B C6B -113.9(5) . . . . ?
C9B C8B C7B C6B 64.3(7) . . . . ?
N8B C8B C9B C10B 43.2(8) . . . . ?
C7B C8B C9B C10B -134.8(6) . . . . ?
N8B C8B C9B C14B -138.2(6) . . . . ?
C7B C8B C9B C14B 43.8(8) . . . . ?
C6B C7B O7B Ni4 114.9(4) . . . . ?
C8B C7B O7B Ni4 -8.0(6) . . . . ?
C6B C7B O7B Ni5 -97.3(5) . . . . ?
C8B C7B O7B Ni5 139.8(4) . . . . ?
O7A Ni4 O7B C7B -104(7) . . . . ?
N8B Ni4 O7B C7B 4.3(4) . . . . ?
N8A Ni4 O7B C7B -179.4(4) . . . . ?
O7A Ni4 O7B Ni5 102(7) . . . . ?
N8B Ni4 O7B Ni5 -149.6(2) . . . . ?
N8A Ni4 O7B Ni5 26.7(2) . . . . ?
O7B Ni5 O7B C7B -93.0(5) 8_454 . . . ?
O8A Ni5 O7B C7B 177.4(5) . . . . ?
O8A Ni5 O7B C7B -4.5(5) 8_454 . . . ?
O1E Ni5 O7B C7B 87.0(5) . . . . ?
O7B Ni5 O7B Ni4 55.53(16) 8_454 . . . ?
O8A Ni5 O7B Ni4 -34.0(2) . . . . ?
O8A Ni5 O7B Ni4 144.0(2) 8_454 . . . ?
O1E Ni5 O7B Ni4 -124.47(16) . . . . ?
O7B C7B C6B C5B 122.9(6) . . . . ?
C8B C7B C6B C5B -115.0(6) . . . . ?
O7B C7B C6B C1B -54.5(7) . . . . ?
C8B C7B C6B C1B 67.6(7) . . . . ?
C5B C6B C1B C2B -1.0(10) . . . . ?
C7B C6B C1B C2B 176.6(6) . . . . ?
C1B C6B C5B C4B 0.9(10) . . . . ?
C7B C6B C5B C4B -176.6(6) . . . . ?
C6B C5B C4B C3B 0.3(12) . . . . ?
C5B C4B C3B C2B -1.4(13) . . . . ?
C4B C3B C2B C1B 1.3(13) . . . . ?
C6B C1B C2B C3B -0.1(12) . . . . ?
C14B C9B C10B C11B 1.4(8) . . . . ?
C8B C9B C10B C11B -179.9(5) . . . . ?
C10B C9B C14B C13B -1.7(9) . . . . ?
C8B C9B C14B C13B 179.6(6) . . . . ?
C9B C14B C13B C12B 1.4(10) . . . . ?
C14B C13B C12B C11B -0.7(10) . . . . ?
C13B C12B C11B C10B 0.3(10) . . . . ?
C9B C10B C11B C12B -0.7(9) . . . . ?
O7D Ni3 O8C N8C 29.6(3) . . . . ?
O8B Ni3 O8C N8C -58.4(13) . . . . ?
O7A Ni3 O8C N8C -141.3(3) . . . . ?
O1G Ni3 O8C N8C 124.6(3) . . . . ?
O1F Ni3 O8C N8C -56.3(3) . . . . ?
Ni3 O8C N8C C8C 154.7(4) . . . . ?
Ni3 O8C N8C Ni2 -17.7(4) . . . . ?
O7D Ni2 N8C C8C -179.0(3) . . . . ?
O7C Ni2 N8C C8C 0.2(3) . . . . ?
N8D Ni2 N8C C8C -90.6(16) . . . . ?
O7D Ni2 N8C O8C -6.2(3) . . . . ?
O7C Ni2 N8C O8C 173.1(3) . . . . ?
N8D Ni2 N8C O8C 82.3(16) . . . . ?
O8C N8C C8C C9C 0.0(7) . . . . ?
Ni2 N8C C8C C9C 172.7(4) . . . . ?
O8C N8C C8C C7C 178.0(4) . . . . ?
Ni2 N8C C8C C7C -9.2(5) . . . . ?
N8C C8C C7C O7C 16.2(6) . . . . ?
C9C C8C C7C O7C -165.7(4) . . . . ?
N8C C8C C7C C6C -104.3(5) . . . . ?
C9C C8C C7C C6C 73.8(6) . . . . ?
N8C C8C C9C C14C 42.0(8) . . . . ?
C7C C8C C9C C14C -135.9(5) . . . . ?
N8C C8C C9C C10C -140.7(5) . . . . ?
C7C C8C C9C C10C 41.4(7) . . . . ?
C8C C7C O7C Ni2 -15.9(5) . . . . ?
C6C C7C O7C Ni2 106.4(4) . . . . ?
C8C C7C O7C Ni1 134.7(4) . . . . ?
C6C C7C O7C Ni1 -103.0(5) . . . . ?
O7D Ni2 O7C C7C 66(10) . . . . ?
N8D Ni2 O7C C7C -177.4(3) . . . . ?
N8C Ni2 O7C C7C 9.5(3) . . . . ?
O7D Ni2 O7C Ni1 -91(10) . . . . ?
N8D Ni2 O7C Ni1 26.4(2) . . . . ?
N8C Ni2 O7C Ni1 -146.8(2) . . . . ?
O7C Ni1 O7C C7C -95.0(4) 8_454 . . . ?
O1H Ni1 O7C C7C 85.0(4) . . . . ?
O8D Ni1 O7C C7C -7.2(4) 8_454 . . . ?
O8D Ni1 O7C C7C 175.8(4) . . . . ?
O7C Ni1 O7C Ni2 56.03(16) 8_454 . . . ?
O1H Ni1 O7C Ni2 -123.97(16) . . . . ?
O8D Ni1 O7C Ni2 143.9(2) 8_454 . . . ?
O8D Ni1 O7C Ni2 -33.2(2) . . . . ?
O7C C7C C6C C5C 92.4(6) . . . . ?
C8C C7C C6C C5C -146.5(5) . . . . ?
O7C C7C C6C C1C -84.6(6) . . . . ?
C8C C7C C6C C1C 36.5(7) . . . . ?
C1C C6C C5C C4C 0.8(9) . . . . ?
C7C C6C C5C C4C -176.2(6) . . . . ?
C5C C6C C1C C2C -3.1(9) . . . . ?
C7C C6C C1C C2C 173.9(6) . . . . ?
C6C C1C C2C C3C 1.2(11) . . . . ?
C1C C2C C3C C4C 3.0(11) . . . . ?
C6C C5C C4C C3C 3.4(10) . . . . ?
C2C C3C C4C C5C -5.2(10) . . . . ?
C10C C9C C14C C13C 1.0(8) . . . . ?
C8C C9C C14C C13C 178.3(5) . . . . ?
C14C C9C C10C C11C -2.0(8) . . . . ?
C8C C9C C10C C11C -179.4(5) . . . . ?
C9C C10C C11C C12C 3.2(9) . . . . ?
C10C C11C C12C C13C -3.4(9) . . . . ?
C11C C12C C13C C14C 2.4(9) . . . . ?
C9C C14C C13C C12C -1.2(9) . . . . ?
O7C Ni1 O8D N8D -114.0(3) 8_454 . . . ?
O7C Ni1 O8D N8D 31.9(3) . . . . ?
O1H Ni1 O8D N8D 138.9(3) . . . . ?
O8D Ni1 O8D N8D -41.1(3) 8_454 . . . ?
Ni1 O8D N8D C8D 154.0(4) . . . . ?
Ni1 O8D N8D Ni2 -21.0(4) . . . . ?
O7D Ni2 N8D C8D 0.4(4) . . . . ?
O7C Ni2 N8D C8D -178.7(4) . . . . ?
N8C Ni2 N8D C8D -88.4(16) . . . . ?
O7D Ni2 N8D O8D 175.6(4) . . . . ?
O7C Ni2 N8D O8D -3.6(4) . . . . ?
N8C Ni2 N8D O8D 86.8(16) . . . . ?
O8D N8D C8D C9D -2.5(7) . . . . ?
Ni2 N8D C8D C9D 172.7(4) . . . . ?
O8D N8D C8D C7D -178.9(4) . . . . ?
Ni2 N8D C8D C7D -3.8(5) . . . . ?
N8D C8D C7D O7D 6.0(5) . . . . ?
C9D C8D C7D O7D -170.5(4) . . . . ?
N8D C8D C7D C6D -114.9(5) . . . . ?
C9D C8D C7D C6D 68.6(6) . . . . ?
N8D C8D C9D C14D 23.1(7) . . . . ?
C7D C8D C9D C14D -160.7(5) . . . . ?
N8D C8D C9D C10D -157.9(5) . . . . ?
C7D C8D C9D C10D 18.3(7) . . . . ?
C8D C7D O7D Ni2 -5.7(4) . . . . ?
C6D C7D O7D Ni2 117.3(4) . . . . ?
C8D C7D O7D Ni3 138.3(3) . . . . ?
C6D C7D O7D Ni3 -98.7(5) . . . . ?
O7C Ni2 O7D C7D 120(10) . . . . ?
N8D Ni2 O7D C7D 3.2(3) . . . . ?
N8C Ni2 O7D C7D 176.4(3) . . . . ?
O7C Ni2 O7D Ni3 -29(10) . . . . ?
N8D Ni2 O7D Ni3 -146.00(19) . . . . ?
N8C Ni2 O7D Ni3 27.14(19) . . . . ?
O8B Ni3 O7D C7D -5.0(3) . . . . ?
O8C Ni3 O7D C7D -177.6(3) . . . . ?
O7A Ni3 O7D C7D -94.4(9) . . . . ?
O1G Ni3 O7D C7D 86.4(3) . . . . ?
O1F Ni3 O7D C7D -90.7(4) . . . . ?
O8B Ni3 O7D Ni2 139.71(17) . . . . ?
O8C Ni3 O7D Ni2 -32.93(17) . . . . ?
O7A Ni3 O7D Ni2 50.3(9) . . . . ?
O1G Ni3 O7D Ni2 -128.93(19) . . . . ?
O1F Ni3 O7D Ni2 54.1(2) . . . . ?
O7D C7D C6D C1D -68.0(7) . . . . ?
C8D C7D C6D C1D 53.6(7) . . . . ?
O7D C7D C6D C5D 108.1(7) . . . . ?
C8D C7D C6D C5D -130.3(7) . . . . ?
C5D C6D C1D C2D -1.7(12) . . . . ?
C7D C6D C1D C2D 174.5(7) . . . . ?
C1D C6D C5D C4D -1.1(13) . . . . ?
C7D C6D C5D C4D -177.4(8) . . . . ?
C6D C5D C4D C3D 2.8(18) . . . . ?
C5D C4D C3D C2D -2(2) . . . . ?
C4D C3D C2D C1D -1.4(18) . . . . ?
C6D C1D C2D C3D 3.1(15) . . . . ?
C10D C9D C14D C13D 0.4(7) . . . . ?
C8D C9D C14D C13D 179.3(4) . . . . ?
C14D C9D C10D C11D -0.4(8) . . . . ?
C8D C9D C10D C11D -179.4(5) . . . . ?
C9D C10D C11D C12D 0.5(9) . . . . ?
C10D C11D C12D C13D -0.4(9) . . . . ?
C11D C12D C13D C14D 0.4(9) . . . . ?
C9D C14D C13D C12D -0.3(8) . . . . ?
O7B Ni5 O1E C2E -9.5(5) 8_454 . . . ?
O7B Ni5 O1E C2E 170.5(5) . . . . ?
O8A Ni5 O1E C2E 82.2(5) . . . . ?
O8A Ni5 O1E C2E -97.8(5) 8_454 . . . ?
O7B Ni5 O1E C2E 170.5(5) 8_454 . . 8_454 ?
O7B Ni5 O1E C2E -9.5(5) . . . 8_454 ?
O8A Ni5 O1E C2E -97.8(5) . . . 8_454 ?
O8A Ni5 O1E C2E 82.2(5) 8_454 . . 8_454 ?
C2E O1E C2E C3E 68.7(9) 8_454 . . . ?
Ni5 O1E C2E C3E -111.3(9) . . . . ?
O7D Ni3 O1F C2F 42.9(6) . . . . ?
O8B Ni3 O1F C2F -49.7(6) . . . . ?
O8C Ni3 O1F C2F 130.6(6) . . . . ?
O7A Ni3 O1F C2F -137.7(6) . . . . ?
O1G Ni3 O1F C2F -66(4) . . . . ?
O7D Ni3 O1F C3F -134.8(6) . . . 8_454 ?
O8B Ni3 O1F C3F 132.6(6) . . . 8_454 ?
O8C Ni3 O1F C3F -47.1(6) . . . 8_454 ?
O7A Ni3 O1F C3F 44.6(6) . . . 8_454 ?
O1G Ni3 O1F C3F 117(4) . . . 8_454 ?
C3F O1F C2F C3F -42.6(8) 8_454 . . . ?
Ni3 O1F C2F C3F 139.5(6) . . . . ?
O1F C2F C3F O1F 73.4(6) . . . 8_454 ?
O7D Ni3 O1G C2G 44.3(7) . . . . ?
O8B Ni3 O1G C2G 136.8(7) . . . . ?
O8C Ni3 O1G C2G -43.6(7) . . . . ?
O7A Ni3 O1G C2G -135.5(7) . . . . ?
O1F Ni3 O1G C2G 153(4) . . . . ?
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 0.141 0.137 -0.127 6024 1484 ' '
