#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316959.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_4316959
loop_
_publ_author_name
'M. A. Palacios'
'Antonio J. Mota'
'Jesús E. Perea-Buceta'
'Fraser J. White'
'Euan K. Brechin'
'Enrique Colacio'
_publ_contact_author_email       fraser.white@ed.ac.uk
_publ_contact_author_name        'Fraser J. White'
_publ_section_title
;
 Antiferromagnetic versus Ferromagnetic Exchange Interactions in
 Bis(μ-Ooximate)dinickel(II) Units for a Series of Closely Related Cube
 Shaped Carboxamideoximate-Bridged Ni4 Complexes. A Combined Experimental
 and Theoretical Magneto-Structural Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10156
_journal_page_last               10165
_journal_paper_doi               10.1021/ic101435b
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'Maria Angeles Palacios Lopez'
_chemical_formula_moiety         'C44 H46 N20 Ni4 O10, 2(Cl O4), 4(C H4 O)'
_chemical_formula_sum            'C48 H62 Cl2 N20 Ni4 O22'
_chemical_formula_weight         1576.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   18.1300(4)
_cell_length_b                   25.3252(5)
_cell_length_c                   14.4407(5)
_cell_measurement_reflns_used    12844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.9455
_cell_measurement_theta_min      2.4349
_cell_volume                     6630.4(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega   -6.00   31.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -1.2622  -89.0000 -111.0000 37

  2 omega  -88.00  -55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        1.2622  179.0000 -150.0000 33

  3 omega  -82.00  -36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        1.2622  179.0000   60.0000 46

  4 omega   57.00  150.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3951   45.0000 -150.0000 93

  5 omega   99.00  157.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3951  125.0000 -150.0000 58

  6 omega   30.00  145.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3951  -15.0000 -180.0000 115

  7 omega  -25.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        1.2622   37.0000    0.0000 102

  8 omega  -31.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        1.2622   72.0000   81.0000 109

  9 omega   51.00  163.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3951   77.0000  -30.0000 112

 10 omega   51.00  142.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3951   77.0000  -90.0000 91

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25745
_diffrn_reflns_theta_full        62.03
_diffrn_reflns_theta_max         62.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'brown block'
_exptl_crystal_F_000             3248
_exptl_crystal_recrystallization_method 'slow evaporation of MeOH solution'
_exptl_crystal_size_max          0.2062
_exptl_crystal_size_mid          0.1266
_exptl_crystal_size_min          0.1212
_platon_squeeze_details
;
;
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0386
_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)+(0.0586P)²+1.9406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                4252
_reflns_number_total             5194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101435b_si_001_3.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      'P n c a'
_cod_database_code               4316959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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 0.07582(2) 0.407994(15) 0.20718(3) 0.04272(15) Uani 1 1 d . . .
Ni2 Ni 0.01714(2) 0.277400(15) 0.35314(3) 0.04492(15) Uani 1 1 d . . .
N1A N 0.29671(11) 0.37294(8) 0.27021(17) 0.0474(6) Uani 1 1 d . . .
C2A C 0.33172(16) 0.41960(11) 0.2791(2) 0.0579(8) Uani 1 1 d . . .
H2A H 0.3830 0.4196 0.2928 0.070 Uiso 1 1 calc R . .
C3A C 0.29596(16) 0.46740(11) 0.2691(3) 0.0628(9) Uani 1 1 d . . .
H3A H 0.3217 0.4999 0.2750 0.075 Uiso 1 1 calc R . .
C4A C 0.22182(15) 0.46609(10) 0.2502(2) 0.0567(8) Uani 1 1 d . . .
H4A H 0.1957 0.4983 0.2429 0.068 Uiso 1 1 calc R . .
N5A N 0.18575(12) 0.42065(8) 0.24198(17) 0.0467(6) Uani 1 1 d . . .
C6A C 0.22536(13) 0.37588(9) 0.25142(19) 0.0405(6) Uani 1 1 d . . .
C7A C 0.18195(14) 0.32672(9) 0.24402(18) 0.0380(6) Uani 1 1 d . . .
N8A N 0.21363(12) 0.28018(8) 0.26732(16) 0.0421(5) Uani 1 1 d D . .
H81A H 0.2542(13) 0.2781(12) 0.299(2) 0.063 Uiso 1 1 d D . .
H82A H 0.1850(15) 0.2530(9) 0.273(2) 0.063 Uiso 1 1 d D . .
N9A N 0.11402(11) 0.33237(7) 0.21845(15) 0.0385(5) Uani 1 1 d . . .
O10A O 0.07353(9) 0.28592(6) 0.22633(13) 0.0414(4) Uani 1 1 d . . .
N1B N 0.10629(13) 0.26620(9) 0.44425(17) 0.0534(6) Uani 1 1 d . . .
C2B C 0.13508(17) 0.22106(13) 0.4760(2) 0.0665(9) Uani 1 1 d . . .
H2B H 0.1165 0.1882 0.4544 0.080 Uiso 1 1 calc R . .
C3B C 0.1920(2) 0.22183(17) 0.5404(3) 0.0831(12) Uani 1 1 d . . .
H3B H 0.2120 0.1900 0.5644 0.100 Uiso 1 1 calc R . .
C4B C 0.2184(2) 0.26990(16) 0.5681(3) 0.0756(10) Uani 1 1 d . . .
H4B H 0.2582 0.2709 0.6109 0.091 Uiso 1 1 calc R . .
N5B N 0.19075(14) 0.31536(11) 0.53776(18) 0.0667(7) Uani 1 1 d . . .
C6B C 0.13539(15) 0.31125(12) 0.4777(2) 0.0517(7) Uani 1 1 d . . .
C7B C 0.10399(15) 0.36015(11) 0.43886(19) 0.0475(7) Uani 1 1 d . . .
N8B N 0.13699(13) 0.40629(10) 0.4550(2) 0.0560(6) Uani 1 1 d D . .
H81B H 0.1752(14) 0.4076(12) 0.489(2) 0.067 Uiso 1 1 d D . .
H82B H 0.1176(17) 0.4335(9) 0.429(2) 0.067 Uiso 1 1 d D . .
N9B N 0.04673(12) 0.35332(8) 0.38556(16) 0.0433(5) Uani 1 1 d . . .
O10B O 0.02801(9) 0.39979(6) 0.33927(13) 0.0442(4) Uani 1 1 d . . .
C1C C 0.0000 0.56834(14) 0.2500 0.0482(10) Uani 1 2 d SU . .
C2C C 0.0611(17) 0.5985(10) 0.208(2) 0.059(4) Uani 0.50 1 d PU A 1
H2C H 0.1051 0.5818 0.1872 0.071 Uiso 0.50 1 calc PR A 1
C3C C 0.0519(15) 0.6477(10) 0.2002(16) 0.068(4) Uani 0.50 1 d PU A 1
H3C H 0.0825 0.6658 0.1573 0.081 Uiso 0.50 1 calc PR A 1
C2C' C 0.0533(16) 0.5940(9) 0.210(2) 0.052(4) Uani 0.50 1 d PU A 2
H2C' H 0.0883 0.5745 0.1752 0.062 Uiso 0.50 1 calc PR A 2
C3C' C 0.0627(17) 0.6537(11) 0.2165(17) 0.072(4) Uani 0.50 1 d PU A 2
H3C' H 0.1065 0.6719 0.1994 0.086 Uiso 0.50 1 calc PR A 2
C4C C 0.0000 0.67821(17) 0.2500 0.0918(19) Uani 1 2 d SU . .
H4C H 0.0000 0.7157 0.2500 0.110 Uiso 0.50 1 calc PR A 1
C11C C 0.0000 0.50971(14) 0.2500 0.0493(10) Uani 1 2 d SU . .
O12C O 0.05636(10) 0.48680(7) 0.21693(15) 0.0527(5) Uani 1 1 d U . .
N1D N -0.05451(13) 0.26338(9) 0.46654(18) 0.0534(6) Uani 1 1 d . . .
C2D C -0.0845(2) 0.30129(13) 0.5153(3) 0.0799(11) Uani 1 1 d . . .
H2D H -0.0718 0.3368 0.5013 0.096 Uiso 1 1 calc R . .
C3D C -0.13411(19) 0.29180(15) 0.5867(3) 0.0776(11) Uani 1 1 d . . .
H3D H -0.1543 0.3211 0.6190 0.093 Uiso 1 1 calc R . .
N4D N -0.15410(14) 0.24473(12) 0.6111(2) 0.0671(7) Uani 1 1 d . . .
C5D C -0.1238(2) 0.20615(17) 0.5617(3) 0.0951(13) Uani 1 1 d . . .
H5D H -0.1358 0.1707 0.5773 0.114 Uiso 1 1 calc R . .
C6D C -0.0763(2) 0.21477(14) 0.4895(3) 0.0807(11) Uani 1 1 d . . .
H6D H -0.0585 0.1855 0.4549 0.097 Uiso 1 1 calc R . .
C1E C -0.0011(9) 0.11636(11) 0.2293(5) 0.059(3) Uani 0.50 1 d PGU B -1
C2E C 0.0253(7) 0.0869(2) 0.3035(4) 0.076(3) Uani 0.50 1 d PGU B -1
H2E H 0.0410 0.1042 0.3585 0.091 Uiso 0.50 1 calc PR B -1
C3E C 0.0286(4) 0.0322(2) 0.2974(4) 0.092(3) Uani 0.50 1 d PGU B -1
H3E H 0.0466 0.0121 0.3481 0.110 Uiso 0.50 1 calc PR B -1
C4E C 0.0056(5) 0.00692(10) 0.2170(5) 0.094(4) Uani 0.50 1 d PGU B -1
H4E H 0.0078 -0.0305 0.2128 0.113 Uiso 0.50 1 calc PR B -1
C5E C -0.0208(4) 0.0363(2) 0.1428(4) 0.091(3) Uani 0.50 1 d PG B -1
H5E H -0.0366 0.0191 0.0878 0.109 Uiso 0.50 1 calc PR B -1
C6E C -0.0241(7) 0.0911(2) 0.1490(4) 0.075(3) Uani 0.50 1 d PG B -1
H6E H -0.0421 0.1112 0.0983 0.090 Uiso 0.50 1 calc PR B -1
C11E C 0.0000 0.17622(15) 0.2500 0.0648(14) Uani 1 2 d SU . .
O12E O 0.01622(11) 0.19867(7) 0.32528(17) 0.0628(6) Uani 1 1 d U B .
O1F O 0.11023(11) 0.41790(7) 0.06774(16) 0.0580(5) Uani 1 1 d D . .
H1F H 0.1591(11) 0.4181(14) 0.054(3) 0.087 Uiso 1 1 d D . .
C2F C 0.07326(19) 0.45278(14) 0.0057(3) 0.0782(11) Uani 1 1 d . A .
H2F1 H 0.0215 0.4421 -0.0001 0.117 Uiso 1 1 calc R . .
H2F2 H 0.0970 0.4513 -0.0552 0.117 Uiso 1 1 calc R . .
H2F3 H 0.0758 0.4889 0.0297 0.117 Uiso 1 1 calc R . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11 -6 1 0.0597 -11.0141 -6.0664 0.9603 0.5651 0.5438 -0.6382
3 -1 -9 0.0582 3.0339 -0.9657 -8.9980 -0.5584 -0.6294 -0.5330
10 9 -1 0.0766 10.0064 9.0635 -0.9623 -0.4020 -0.6589 0.6643
-2 -1 9 0.0627 -2.0282 -1.0305 9.0005 0.4277 0.6999 0.5324
10 -8 3 0.0610 10.0266 -7.9589 3.0329 -0.8076 0.3748 0.5218
-8 13 0 0.0444 -8.0405 12.9675 -0.0210 0.9479 -0.4299 -0.0725
-7 -7 -6 0.0820 -6.9839 -7.0309 -6.0325 0.0140 0.0328 -0.9739
3 -15 -3 0.1049 3.0427 -14.9898 -2.9997 -0.7936 0.4075 -0.4521
4 12 6 0.1057 3.9684 12.0188 6.0247 0.3455 -0.1996 0.9499
-6 -14 2 0.0793 -5.9919 -14.0481 1.9744 0.0133 0.8755 -0.5164
-2 -11 7 0.0695 -2.0038 -11.0345 6.9938 0.0302 1.0092 0.1296
2 -6 9 0.0646 1.9893 -6.0130 9.0117 0.0025 0.8478 0.6071
-4 2 -9 0.0607 -3.9859 1.9989 -9.0205 -0.0008 -0.6315 -0.8110
0 9 -8 0.0597 0.0063 9.0242 -8.0025 -0.0001 -0.9509 -0.3556
6 14 -1 0.0751 5.9890 14.0460 -0.9735 0.0233 -0.8069 0.5897
11 -4 -2 0.0581 11.0356 -3.9397 -1.9661 -0.9261 -0.1658 0.3087
12 0 2 0.0672 12.0186 0.0606 2.0428 -0.7160 -0.0888 0.7549
3 -9 -7 0.0817 3.0431 -8.9765 -7.0002 -0.7449 -0.1349 -0.5914
-2 -16 3 0.0798 -1.9829 -16.0302 2.9879 -0.2781 0.9581 -0.2916
3 -10 7 0.0588 3.0045 -10.0067 7.0114 -0.2661 0.8704 0.4088
5 -6 8 0.0663 4.9983 -5.9947 8.0211 -0.2313 0.7227 0.6859
-10 6 4 0.0574 -10.0431 5.9425 3.9722 0.9983 0.1949 -0.0602
-7 8 6 0.0622 -7.0465 7.9562 5.9852 0.9390 0.1863 0.2897
0 16 -2 0.0638 -0.0240 16.0173 -1.9939 0.4462 -0.8518 0.2634
8 5 -6 0.0675 8.0243 5.0599 -5.9754 -0.5829 -0.7857 0.0941
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
O10B Ni1 O12C 87.83(7) 3 . ?
O10B Ni1 N9A 104.31(7) 3 . ?
O12C Ni1 N9A 166.97(8) . . ?
O10B Ni1 N5A 173.84(9) 3 . ?
O12C Ni1 N5A 89.90(8) . . ?
N9A Ni1 N5A 78.49(8) . . ?
O10B Ni1 O10B 84.64(8) 3 . ?
O12C Ni1 O10B 87.87(7) . . ?
N9A Ni1 O10B 88.56(7) . . ?
N5A Ni1 O10B 101.00(9) . . ?
O10B Ni1 O1F 88.33(8) 3 . ?
O12C Ni1 O1F 90.04(8) . . ?
N9A Ni1 O1F 94.97(8) . . ?
N5A Ni1 O1F 85.95(9) . . ?
O10B Ni1 O1F 172.73(7) . . ?
O10A Ni2 O12E 89.18(8) 3 . ?
O10A Ni2 N9B 104.06(7) 3 . ?
O12E Ni2 N9B 165.13(8) . . ?
O10A Ni2 N1B 175.52(8) 3 . ?
O12E Ni2 N1B 89.88(9) . . ?
N9B Ni2 N1B 77.44(9) . . ?
O10A Ni2 O10A 83.68(7) 3 . ?
O12E Ni2 O10A 86.13(8) . . ?
N9B Ni2 O10A 88.59(8) . . ?
N1B Ni2 O10A 100.63(8) . . ?
O10A Ni2 N1D 87.60(8) 3 . ?
O12E Ni2 N1D 89.06(9) . . ?
N9B Ni2 N1D 98.10(9) . . ?
N1B Ni2 N1D 88.00(9) . . ?
O10A Ni2 N1D 170.10(9) . . ?
C6A N1A C2A 115.5(2) . . ?
N1A C2A C3A 122.5(3) . . ?
N1A C2A H2A 118.7 . . ?
C3A C2A H2A 118.7 . . ?
C4A C3A C2A 117.4(3) . . ?
C4A C3A H3A 121.3 . . ?
C2A C3A H3A 121.3 . . ?
N5A C4A C3A 121.4(3) . . ?
N5A C4A H4A 119.3 . . ?
C3A C4A H4A 119.3 . . ?
C4A N5A C6A 117.2(2) . . ?
C4A N5A Ni1 128.80(18) . . ?
C6A N5A Ni1 113.89(16) . . ?
N1A C6A N5A 126.0(2) . . ?
N1A C6A C7A 119.2(2) . . ?
N5A C6A C7A 114.7(2) . . ?
N9A C7A N8A 124.8(2) . . ?
N9A C7A C6A 115.8(2) . . ?
N8A C7A C6A 119.3(2) . . ?
C7A N8A H81A 123(2) . . ?
C7A N8A H82A 117(2) . . ?
H81A N8A H82A 114(3) . . ?
C7A N9A O10A 112.68(18) . . ?
C7A N9A Ni1 116.68(15) . . ?
O10A N9A Ni1 128.33(14) . . ?
N9A O10A Ni2 118.30(13) . 3 ?
N9A O10A Ni2 114.43(13) . . ?
Ni2 O10A Ni2 95.06(7) 3 . ?
C2B N1B C6B 116.6(3) . . ?
C2B N1B Ni2 129.0(2) . . ?
C6B N1B Ni2 114.29(17) . . ?
N1B C2B C3B 120.5(4) . . ?
N1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.8 . . ?
C4B C3B C2B 117.9(3) . . ?
C4B C3B H3B 121.0 . . ?
C2B C3B H3B 121.0 . . ?
N5B C4B C3B 122.8(3) . . ?
N5B C4B H4B 118.6 . . ?
C3B C4B H4B 118.6 . . ?
C4B N5B C6B 115.6(3) . . ?
N5B C6B N1B 126.6(3) . . ?
N5B C6B C7B 118.3(3) . . ?
N1B C6B C7B 115.1(3) . . ?
N9B C7B N8B 125.3(2) . . ?
N9B C7B C6B 114.9(3) . . ?
N8B C7B C6B 119.7(3) . . ?
C7B N8B H81B 120(2) . . ?
C7B N8B H82B 116(2) . . ?
H81B N8B H82B 124(3) . . ?
C7B N9B O10B 111.4(2) . . ?
C7B N9B Ni2 117.88(17) . . ?
O10B N9B Ni2 128.16(16) . . ?
N9B O10B Ni1 118.37(13) . 3 ?
N9B O10B Ni1 114.66(13) . . ?
Ni1 O10B Ni1 94.19(8) 3 . ?
C2C' C1C C2C' 120.0(17) . 3 ?
C2C' C1C C2C 118.8(4) . 3 ?
C2C' C1C C2C 2(2) 3 3 ?
C2C' C1C C2C 2(2) . . ?
C2C' C1C C2C 118.8(4) 3 . ?
C2C C1C C2C 118(2) 3 . ?
C2C' C1C C11C 120.0(9) . . ?
C2C' C1C C11C 120.0(9) 3 . ?
C2C C1C C11C 121.1(11) 3 . ?
C2C C1C C11C 121.1(11) . . ?
C3C C2C C1C 116(2) . . ?
C3C C2C H2C 121.8 . . ?
C1C C2C H2C 121.8 . . ?
C2C C3C C4C 126(2) . . ?
C2C C3C H3C 117.1 . . ?
C4C C3C H3C 117.1 . . ?
C1C C2C' C3C' 123.6(19) . . ?
C1C C2C' H2C' 118.2 . . ?
C3C' C2C' H2C' 118.2 . . ?
C4C C3C' C2C' 112(2) . . ?
C4C C3C' H3C' 124.0 . . ?
C2C' C3C' H3C' 124.0 . . ?
C3C' C4C C3C' 127(2) . 3 ?
C3C' C4C C3C 118.6(6) . 3 ?
C3C' C4C C3C 14.0(19) 3 3 ?
C3C' C4C C3C 14.0(19) . . ?
C3C' C4C C3C 118.6(6) 3 . ?
C3C C4C C3C 113.7(19) 3 . ?
C3C' C4C H4C 116.7 . . ?
C3C' C4C H4C 116.7 3 . ?
C3C C4C H4C 123.2 3 . ?
C3C C4C H4C 123.2 . . ?
O12C C11C O12C 125.6(3) . 3 ?
O12C C11C C1C 117.22(16) . . ?
O12C C11C C1C 117.22(16) 3 . ?
C11C O12C Ni1 127.98(19) . . ?
C2D N1D C6D 114.8(3) . . ?
C2D N1D Ni2 123.2(2) . . ?
C6D N1D Ni2 121.8(2) . . ?
N1D C2D C3D 122.8(3) . . ?
N1D C2D H2D 118.6 . . ?
C3D C2D H2D 118.6 . . ?
N4D C3D C2D 122.9(3) . . ?
N4D C3D H3D 118.6 . . ?
C2D C3D H3D 118.6 . . ?
C3D N4D C5D 114.5(3) . . ?
N4D C5D C6D 123.4(4) . . ?
N4D C5D H5D 118.3 . . ?
C6D C5D H5D 118.3 . . ?
N1D C6D C5D 121.5(4) . . ?
N1D C6D H6D 119.3 . . ?
C5D C6D H6D 119.3 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C11E 111.9(6) . . ?
C6E C1E C11E 128.1(6) . . ?
C1E C2E C3E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
O12E C11E O12E 126.4(4) 3 . ?
O12E C11E C1E 105.8(4) 3 . ?
O12E C11E C1E 127.7(4) . . ?
O12E C11E C1E 127.7(4) 3 3 ?
O12E C11E C1E 105.8(4) . 3 ?
C1E C11E C1E 22.3(6) . 3 ?
C11E O12E Ni2 127.9(2) . . ?
C2F O1F Ni1 122.1(2) . . ?
C2F O1F H1F 109(2) . . ?
Ni1 O1F H1F 120(3) . . ?
O1F C2F H2F1 109.5 . . ?
O1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
O1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 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 O10B 2.0092(17) 3 ?
Ni1 O12C 2.0315(17) . ?
Ni1 N9A 2.0431(19) . ?
Ni1 N5A 2.080(2) . ?
Ni1 O10B 2.105(2) . ?
Ni1 O1F 2.123(2) . ?
Ni2 O10A 2.0163(18) 3 ?
Ni2 O12E 2.034(2) . ?
Ni2 N9B 2.050(2) . ?
Ni2 N1B 2.103(2) . ?
Ni2 O10A 2.1084(18) . ?
Ni2 N1D 2.120(2) . ?
N1A C6A 1.324(3) . ?
N1A C2A 1.348(3) . ?
C2A C3A 1.381(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.372(4) . ?
C3A H3A 0.9500 . ?
C4A N5A 1.329(3) . ?
C4A H4A 0.9500 . ?
N5A C6A 1.349(3) . ?
C6A C7A 1.477(3) . ?
C7A N9A 1.294(3) . ?
C7A N8A 1.354(3) . ?
N8A H81A 0.872(18) . ?
N8A H82A 0.865(18) . ?
N9A O10A 1.391(2) . ?
O10A Ni2 2.0163(18) 3 ?
N1B C2B 1.338(3) . ?
N1B C6B 1.347(4) . ?
C2B C3B 1.389(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.368(5) . ?
C3B H3B 0.9500 . ?
C4B N5B 1.330(4) . ?
C4B H4B 0.9500 . ?
N5B C6B 1.330(4) . ?
C6B C7B 1.474(4) . ?
C7B N9B 1.304(3) . ?
C7B N8B 1.333(4) . ?
N8B H81B 0.854(18) . ?
N8B H82B 0.864(18) . ?
N9B O10B 1.395(3) . ?
O10B Ni1 2.0092(17) 3 ?
C1C C2C' 1.30(3) . ?
C1C C2C' 1.30(3) 3 ?
C1C C2C 1.48(3) 3 ?
C1C C2C 1.48(3) . ?
C1C C11C 1.485(5) . ?
C2C C3C 1.26(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.41(3) . ?
C3C H3C 0.9500 . ?
C2C' C3C' 1.52(4) . ?
C2C' H2C' 0.9500 . ?
C3C' C4C 1.38(3) . ?
C3C' H3C' 0.9500 . ?
C4C C3C' 1.38(3) 3 ?
C4C C3C 1.41(3) 3 ?
C4C H4C 0.9500 . ?
C11C O12C 1.268(2) . ?
C11C O12C 1.269(2) 3 ?
N1D C2D 1.309(4) . ?
N1D C6D 1.335(4) . ?
C2D C3D 1.388(5) . ?
C2D H2D 0.9500 . ?
C3D N4D 1.295(4) . ?
C3D H3D 0.9500 . ?
N4D C5D 1.328(5) . ?
C5D C6D 1.371(5) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C11E 1.545(5) . ?
C2E C3E 1.3900 . ?
C2E H2E 0.9500 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9500 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3900 . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C11E O12E 1.261(3) 3 ?
C11E O12E 1.262(3) . ?
C11E C1E 1.545(5) 3 ?
O1F C2F 1.426(4) . ?
O1F H1F 0.908(18) . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
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 -0.024 959 338 ' '
2 0.500 0.500 0.010 959 338 ' '
