#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015324.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_7015324
loop_
_publ_author_name
'Tandon, Santokh S.'
'Dul, Marie-Claire'
'Lee, John L.'
'Dawe, Louise N.'
'Anwar, Muhammad U.'
'Thompson, Laurence K.'
_publ_section_title
;
 Complexes of ditopic carbo- and thio-carbohydrazone
 ligands--mononuclear, 1D chain, dinuclear and tetranuclear examples.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3466
_journal_page_last               3475
_journal_paper_doi               10.1039/c0dt01487g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C28 H30 N16 Ni4 O20, 1.25(H12 Ni O6), 3(C H4 O), 0.5(H O), 8 (H2 O)'
_chemical_formula_sum            'C31 H73.5 N16 Ni5.25 O39'
_chemical_formula_weight         1602.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   28.4916(8)
_cell_length_b                   28.4916(8)
_cell_length_c                   30.0145(15)
_cell_measurement_reflns_used    63080
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.8218
_cell_measurement_theta_min      1.9711
_cell_volume                     21100.6(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            146241
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.7755
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9966
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 1717 electrons per
unit cell in seven voids (total volume 7459 A3); that is 143 electrons
per formula unit (with Z=12). Disordered lattice solvent methanol
(approx. 3) and water molecules (approx. 8) were present prior to the
application of Squeeze, however, a good point atom model could not be
achieved. Additionally, in order for the charge of the 0.25-occupancy
[Ni(H2O)6] cation to be balanced, a 0.5-occupancy hydroxide molecule must
additionally be present. The application of Squeeze gave a good
improvement in the data statistics and allowed for a full anisotropic
refinement of the structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         14570
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0675
_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)+(0.0860P)²+45.8705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                13448
_reflns_number_total             14570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01487g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_formula_sum        'C31 H73.50 N16 Ni5.25 O39'
_cod_database_code               7015324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, -z-1/2'
'-x+y, y, -z-1/2'
'x, x-y, -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 0.61969(2) 1.01750(2) 0.38028(2) 0.03642(15) Uani 1 1 d . . .
Ni2 Ni 0.616377(19) 1.027327(19) 0.513916(17) 0.02703(13) Uani 1 1 d . . .
Ni3 Ni 0.65983(2) 0.91107(2) 0.521836(18) 0.03050(14) Uani 1 1 d . . .
Ni4 Ni 0.62372(2) 0.88085(2) 0.396609(19) 0.03507(15) Uani 1 1 d . . .
Ni5 Ni 0.65388(3) 0.95097(3) 0.20348(2) 0.0567(2) Uani 1 1 d . . .
Ni6 Ni 0.43688(3) 0.87375(7) 0.7500 0.0505(5) Uani 0.50 2 d SPD . .
O1 O 0.61265(16) 1.00772(17) 0.31177(11) 0.0535(9) Uani 1 1 d . . .
O2 O 0.5485(2) 0.9741(3) 0.25962(14) 0.0967(19) Uani 1 1 d . . .
O3 O 0.58978(11) 1.00302(11) 0.44769(9) 0.0302(6) Uani 1 1 d . . .
O4 O 0.55518(13) 0.96750(13) 0.63608(10) 0.0420(7) Uani 1 1 d . . .
O5 O 0.61246(11) 1.01852(12) 0.58238(10) 0.0342(6) Uani 1 1 d . . .
O6 O 0.60207(11) 1.09100(11) 0.51307(10) 0.0311(6) Uani 1 1 d . . .
O7 O 0.64537(13) 1.18082(12) 0.50254(14) 0.0493(9) Uani 1 1 d . . .
O8 O 0.66787(10) 0.99115(10) 0.51099(9) 0.0285(6) Uani 1 1 d . . .
O9 O 0.76570(14) 0.85581(13) 0.50762(17) 0.0636(12) Uani 1 1 d . . .
O10 O 0.68732(11) 0.85455(11) 0.51593(11) 0.0365(7) Uani 1 1 d . . .
O11 O 0.67677(12) 0.92268(12) 0.58834(11) 0.0404(7) Uani 1 1 d . . .
O12 O 0.63497(16) 0.90041(15) 0.65413(12) 0.0558(9) Uani 1 1 d . . .
O13 O 0.61245(11) 0.88329(11) 0.46525(10) 0.0328(6) Uani 1 1 d . . .
O14 O 0.5271(2) 0.8342(2) 0.28801(15) 0.105(2) Uani 1 1 d . . .
O15 O 0.60097(15) 0.86763(14) 0.33020(11) 0.0502(8) Uani 1 1 d . . .
O16 O 0.63114(14) 0.81177(13) 0.40290(11) 0.0442(8) Uani 1 1 d . . .
O17 O 0.69556(15) 0.78946(13) 0.41130(13) 0.0508(8) Uani 1 1 d . . .
O18 O 0.65168(11) 0.96443(11) 0.38944(10) 0.0353(6) Uani 1 1 d . . .
O19 O 0.6881(2) 1.17996(18) 0.3627(2) 0.116(2) Uani 1 1 d . . .
O20 O 0.62604(16) 1.09339(15) 0.37345(15) 0.0597(10) Uani 1 1 d . . .
O21 O 0.6823(2) 0.8972(2) 0.20105(14) 0.0783(14) Uani 1 1 d . . .
O22 O 0.63098(17) 1.00780(18) 0.20563(12) 0.0583(10) Uani 1 1 d . . .
O23 O 0.57456(18) 0.88883(18) 0.20812(13) 0.0643(10) Uani 1 1 d . . .
O24 O 0.66164(16) 0.95596(17) 0.27337(12) 0.0579(10) Uani 1 1 d . . .
O25 O 0.73263(17) 1.0153(2) 0.19844(14) 0.0766(13) Uani 1 1 d . . .
O26 O 0.6452(2) 0.9464(2) 0.13628(13) 0.0763(14) Uani 1 1 d . . .
O27 O 0.4552(5) 0.9393(6) 0.7892(5) 0.040(3) Uani 0.25 1 d P A 1
O28 O 0.4081(6) 0.8329(6) 0.6887(5) 0.052(3) Uani 0.25 1 d P A 1
O29 O 0.4809(6) 0.8445(6) 0.7596(5) 0.049(3) Uani 0.25 1 d P A 1
O30 O 0.4564(5) 0.9154(5) 0.8107(4) 0.036(3) Uani 0.25 1 d PD A 2
O31 O 0.4377(7) 0.8101(5) 0.7154(5) 0.066(4) Uani 0.25 1 d PD A 2
O32 O 0.5224(4) 0.8964(5) 0.7616(4) 0.038(3) Uani 0.25 1 d PD A 2
N1 N 0.54053(15) 0.96862(15) 0.37351(12) 0.0373(8) Uani 1 1 d . . .
N2 N 0.50786(14) 0.94861(14) 0.41031(12) 0.0341(7) Uani 1 1 d . . .
N3 N 0.51100(13) 0.94865(13) 0.48536(11) 0.0292(7) Uani 1 1 d . . .
H4 H 0.4761 0.9251 0.4862 0.035 Uiso 1 1 calc R . .
N4 N 0.54112(13) 0.96814(13) 0.52276(11) 0.0281(7) Uani 1 1 d . . .
N5 N 0.69073(13) 1.08972(13) 0.50243(12) 0.0285(7) Uani 1 1 d . . .
N6 N 0.73172(13) 1.07869(13) 0.49725(12) 0.0296(7) Uani 1 1 d . . .
H11 H 0.7651 1.1037 0.4906 0.036 Uiso 1 1 calc R . .
N7 N 0.75497(13) 1.01252(12) 0.49928(13) 0.0328(8) Uani 1 1 d . . .
H12 H 0.7891 1.0365 0.4939 0.039 Uiso 1 1 calc R . .
N8 N 0.73692(13) 0.95851(13) 0.50417(13) 0.0329(8) Uani 1 1 d . . .
N9 N 0.58625(13) 0.87303(13) 0.54688(12) 0.0316(7) Uani 1 1 d . . .
N10 N 0.54256(13) 0.85051(13) 0.51800(11) 0.0299(7) Uani 1 1 d . . .
N11 N 0.52381(14) 0.83919(15) 0.44340(13) 0.0377(8) Uani 1 1 d . . .
H19 H 0.4887 0.8225 0.4487 0.045 Uiso 1 1 calc R . .
N12 N 0.54416(15) 0.84702(14) 0.40204(13) 0.0381(8) Uani 1 1 d . . .
N13 N 0.70388(15) 0.91271(15) 0.39388(13) 0.0392(8) Uani 1 1 d . . .
N14 N 0.73373(15) 0.96702(15) 0.38902(15) 0.0451(10) Uani 1 1 d . . .
H26 H 0.7693 0.9848 0.3870 0.054 Uiso 1 1 calc R . .
N15 N 0.73264(16) 1.04547(16) 0.38394(16) 0.0493(10) Uani 1 1 d . . .
H27 H 0.7683 1.0645 0.3832 0.059 Uiso 1 1 calc R . .
N16 N 0.69935(16) 1.06668(15) 0.38151(14) 0.0415(9) Uani 1 1 d . . .
C1 C 0.5624(3) 0.9808(3) 0.29955(17) 0.0596(15) Uani 1 1 d . . .
C2 C 0.5203(2) 0.9572(2) 0.33454(16) 0.0450(11) Uani 1 1 d . . .
C3 C 0.4621(2) 0.9241(3) 0.3231(2) 0.0660(16) Uani 1 1 d . . .
H1 H 0.4527 0.8862 0.3193 0.079 Uiso 1 1 calc R . .
H2 H 0.4550 0.9374 0.2953 0.079 Uiso 1 1 calc R . .
H3 H 0.4402 0.9267 0.3471 0.079 Uiso 1 1 calc R . .
C4 C 0.53850(15) 0.96805(16) 0.44591(13) 0.0287(8) Uani 1 1 d . . .
C5 C 0.46704(17) 0.90863(18) 0.57266(15) 0.0383(10) Uani 1 1 d . . .
H5 H 0.4529 0.8826 0.5480 0.046 Uiso 1 1 calc R . .
H6 H 0.4438 0.9246 0.5770 0.046 Uiso 1 1 calc R . .
H7 H 0.4674 0.8899 0.6000 0.046 Uiso 1 1 calc R . .
C6 C 0.52297(15) 0.95207(16) 0.56215(14) 0.0298(8) Uani 1 1 d . . .
C7 C 0.56614(17) 0.98119(17) 0.59661(14) 0.0340(9) Uani 1 1 d . . .
C8 C 0.64387(16) 1.13705(16) 0.50565(15) 0.0346(9) Uani 1 1 d . . .
C9 C 0.69714(16) 1.13733(16) 0.49932(15) 0.0318(8) Uani 1 1 d . . .
C10 C 0.74880(18) 1.18814(17) 0.4915(2) 0.0464(12) Uani 1 1 d . . .
H8 H 0.7654 1.2044 0.5202 0.056 Uiso 1 1 calc R . .
H9 H 0.7418 1.2135 0.4746 0.056 Uiso 1 1 calc R . .
H10 H 0.7734 1.1802 0.4746 0.056 Uiso 1 1 calc R . .
C11 C 0.71643(15) 1.02577(15) 0.50327(14) 0.0293(8) Uani 1 1 d . . .
C12 C 0.82854(19) 0.9705(2) 0.5019(2) 0.0632(17) Uani 1 1 d . . .
H13 H 0.8417 1.0063 0.5153 0.076 Uiso 1 1 calc R . .
H14 H 0.8398 0.9747 0.4706 0.076 Uiso 1 1 calc R . .
H15 H 0.8438 0.9513 0.5181 0.076 Uiso 1 1 calc R . .
C13 C 0.76883(17) 0.93909(17) 0.50462(18) 0.0406(10) Uani 1 1 d . . .
C14 C 0.73794(17) 0.87813(17) 0.51016(18) 0.0413(11) Uani 1 1 d . . .
C15 C 0.6347(2) 0.89953(18) 0.61268(16) 0.0400(10) Uani 1 1 d . . .
C16 C 0.58083(18) 0.86885(17) 0.58930(15) 0.0368(9) Uani 1 1 d . . .
C17 C 0.5287(2) 0.8379(2) 0.61446(18) 0.0486(12) Uani 1 1 d . . .
H16 H 0.5356 0.8260 0.6431 0.058 Uiso 1 1 calc R . .
H17 H 0.5032 0.8062 0.5971 0.058 Uiso 1 1 calc R . .
H18 H 0.5131 0.8612 0.6197 0.058 Uiso 1 1 calc R . .
C18 C 0.56179(16) 0.85914(15) 0.47712(15) 0.0332(9) Uani 1 1 d . . .
C19 C 0.4546(3) 0.8011(3) 0.3653(2) 0.087(2) Uani 1 1 d . . .
H20 H 0.4411 0.7620 0.3667 0.104 Uiso 1 1 calc R . .
H21 H 0.4422 0.8095 0.3375 0.104 Uiso 1 1 calc R . .
H22 H 0.4407 0.8119 0.3908 0.104 Uiso 1 1 calc R . .
C20 C 0.5149(2) 0.8310(2) 0.36644(19) 0.0567(14) Uani 1 1 d . . .
C21 C 0.5507(3) 0.8451(2) 0.32528(19) 0.0631(16) Uani 1 1 d . . .
C22 C 0.6801(2) 0.82263(18) 0.40426(16) 0.0417(10) Uani 1 1 d . . .
C23 C 0.7234(2) 0.88093(19) 0.39717(17) 0.0446(11) Uani 1 1 d . . .
C24 C 0.7818(2) 0.8973(2) 0.3944(3) 0.0660(17) Uani 1 1 d . . .
H23 H 0.7887 0.8730 0.4129 0.079 Uiso 1 1 calc R . .
H24 H 0.8040 0.9346 0.4051 0.079 Uiso 1 1 calc R . .
H25 H 0.7913 0.8949 0.3634 0.079 Uiso 1 1 calc R . .
C25 C 0.70359(17) 0.99134(18) 0.38757(16) 0.0394(10) Uani 1 1 d . . .
C26 C 0.7770(2) 1.1582(2) 0.3710(3) 0.0737(19) Uani 1 1 d . . .
H28 H 0.7965 1.1405 0.3595 0.088 Uiso 1 1 calc R . .
H29 H 0.7915 1.1739 0.4003 0.088 Uiso 1 1 calc R . .
H30 H 0.7817 1.1869 0.3504 0.088 Uiso 1 1 calc R . .
C27 C 0.7182(2) 1.1174(2) 0.3751(2) 0.0544(13) Uani 1 1 d . . .
C28 C 0.6746(2) 1.1313(2) 0.3706(2) 0.0626(16) Uani 1 1 d . . .
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'
Ni Ni 0.3393 1.1124 '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'
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
N1 Ni1 N16 175.19(16) . . ?
N1 Ni1 O1 78.71(15) . . ?
N16 Ni1 O1 96.49(17) . . ?
N1 Ni1 O20 101.34(15) . . ?
N16 Ni1 O20 78.12(15) . . ?
O1 Ni1 O20 89.67(17) . . ?
N1 Ni1 O18 104.72(13) . . ?
N16 Ni1 O18 75.84(13) . . ?
O1 Ni1 O18 94.55(13) . . ?
O20 Ni1 O18 153.93(14) . . ?
N1 Ni1 O3 76.07(13) . . ?
N16 Ni1 O3 108.73(14) . . ?
O1 Ni1 O3 154.75(14) . . ?
O20 Ni1 O3 96.42(14) . . ?
O18 Ni1 O3 90.66(11) . . ?
N4 Ni2 N5 176.25(14) . . ?
N4 Ni2 O6 98.40(12) . . ?
N5 Ni2 O6 78.59(12) . . ?
N4 Ni2 O5 78.05(13) . . ?
N5 Ni2 O5 104.37(13) . . ?
O6 Ni2 O5 95.58(12) . . ?
N4 Ni2 O3 77.79(12) . . ?
N5 Ni2 O3 100.12(13) . . ?
O6 Ni2 O3 94.65(11) . . ?
O5 Ni2 O3 154.88(11) . . ?
N4 Ni2 O8 107.60(12) . . ?
N5 Ni2 O8 75.45(11) . . ?
O6 Ni2 O8 153.99(11) . . ?
O5 Ni2 O8 89.48(11) . . ?
O3 Ni2 O8 91.31(10) . . ?
N9 Ni3 N8 170.68(15) . . ?
N9 Ni3 O11 79.39(14) . . ?
N8 Ni3 O11 93.40(14) . . ?
N9 Ni3 O13 77.90(13) . . ?
N8 Ni3 O13 109.21(14) . . ?
O11 Ni3 O13 157.29(12) . . ?
N9 Ni3 O10 108.08(12) . . ?
N8 Ni3 O10 78.02(12) . . ?
O11 Ni3 O10 93.31(13) . . ?
O13 Ni3 O10 93.38(12) . . ?
N9 Ni3 O8 99.07(12) . . ?
N8 Ni3 O8 75.47(12) . . ?
O11 Ni3 O8 94.76(12) . . ?
O13 Ni3 O8 89.14(11) . . ?
O10 Ni3 O8 152.67(11) . . ?
N12 Ni4 N13 177.01(16) . . ?
N12 Ni4 O15 79.19(15) . . ?
N13 Ni4 O15 103.08(16) . . ?
N12 Ni4 O16 99.47(14) . . ?
N13 Ni4 O16 78.48(14) . . ?
O15 Ni4 O16 94.90(14) . . ?
N12 Ni4 O13 77.13(13) . . ?
N13 Ni4 O13 100.68(14) . . ?
O15 Ni4 O13 156.15(13) . . ?
O16 Ni4 O13 91.82(12) . . ?
N12 Ni4 O18 104.62(13) . . ?
N13 Ni4 O18 77.40(13) . . ?
O15 Ni4 O18 90.82(13) . . ?
O16 Ni4 O18 155.88(13) . . ?
O13 Ni4 O18 92.33(11) . . ?
O22 Ni5 O26 90.29(16) . . ?
O22 Ni5 O21 176.3(2) . . ?
O26 Ni5 O21 89.87(17) . . ?
O22 Ni5 O23 91.80(17) . . ?
O26 Ni5 O23 88.09(19) . . ?
O21 Ni5 O23 91.9(2) . . ?
O22 Ni5 O25 86.3(2) . . ?
O26 Ni5 O25 91.5(2) . . ?
O21 Ni5 O25 90.0(2) . . ?
O23 Ni5 O25 178.0(2) . . ?
O22 Ni5 O24 88.81(15) . . ?
O26 Ni5 O24 178.94(16) . . ?
O21 Ni5 O24 91.05(16) . . ?
O23 Ni5 O24 91.36(16) . . ?
O25 Ni5 O24 88.99(16) . . ?
O29 Ni6 O29 133.8(9) . 11_557 ?
O29 Ni6 O27 113.7(6) . . ?
O29 Ni6 O27 102.6(6) 11_557 . ?
O29 Ni6 O27 102.6(6) . 11_557 ?
O29 Ni6 O27 113.7(6) 11_557 11_557 ?
O27 Ni6 O27 75.3(9) . 11_557 ?
O29 Ni6 O30 108.3(6) . 11_557 ?
O29 Ni6 O30 94.1(5) 11_557 11_557 ?
O27 Ni6 O30 96.7(7) . 11_557 ?
O27 Ni6 O30 26.5(5) 11_557 11_557 ?
O29 Ni6 O30 94.1(5) . . ?
O29 Ni6 O30 108.3(6) 11_557 . ?
O27 Ni6 O30 26.5(5) . . ?
O27 Ni6 O30 96.7(7) 11_557 . ?
O30 Ni6 O30 121.2(7) 11_557 . ?
O29 Ni6 O31 52.0(7) . . ?
O29 Ni6 O31 91.7(7) 11_557 . ?
O27 Ni6 O31 165.2(6) . . ?
O27 Ni6 O31 102.5(6) 11_557 . ?
O30 Ni6 O31 85.9(6) 11_557 . ?
O30 Ni6 O31 143.7(6) . . ?
O29 Ni6 O31 91.7(7) . 11_557 ?
O29 Ni6 O31 52.0(7) 11_557 11_557 ?
O27 Ni6 O31 102.5(6) . 11_557 ?
O27 Ni6 O31 165.2(6) 11_557 11_557 ?
O30 Ni6 O31 143.7(6) 11_557 11_557 ?
O30 Ni6 O31 85.9(6) . 11_557 ?
O31 Ni6 O31 83.2(9) . 11_557 ?
O29 Ni6 O28 93.0(6) . . ?
O29 Ni6 O28 64.8(6) 11_557 . ?
O27 Ni6 O28 149.0(6) . . ?
O27 Ni6 O28 84.1(6) 11_557 . ?
O30 Ni6 O28 58.5(6) 11_557 . ?
O30 Ni6 O28 172.5(5) . . ?
O31 Ni6 O28 42.4(6) . . ?
O31 Ni6 O28 91.4(7) 11_557 . ?
O29 Ni6 O28 64.8(6) . 11_557 ?
O29 Ni6 O28 93.0(6) 11_557 11_557 ?
O27 Ni6 O28 84.1(6) . 11_557 ?
O27 Ni6 O28 149.0(6) 11_557 11_557 ?
O30 Ni6 O28 172.5(5) 11_557 11_557 ?
O30 Ni6 O28 58.5(6) . 11_557 ?
O31 Ni6 O28 91.4(6) . 11_557 ?
O31 Ni6 O28 42.4(6) 11_557 11_557 ?
O28 Ni6 O28 123.0(8) . 11_557 ?
O29 Ni6 O32 171.5(6) . 11_557 ?
O29 Ni6 O32 37.7(5) 11_557 11_557 ?
O27 Ni6 O32 72.5(5) . 11_557 ?
O27 Ni6 O32 84.3(5) 11_557 11_557 ?
O30 Ni6 O32 75.8(4) 11_557 11_557 ?
O30 Ni6 O32 89.8(5) . 11_557 ?
O31 Ni6 O32 122.2(6) . 11_557 ?
O31 Ni6 O32 81.1(6) 11_557 11_557 ?
O28 Ni6 O32 82.8(5) . 11_557 ?
O28 Ni6 O32 111.5(5) 11_557 11_557 ?
O29 Ni6 O32 37.7(5) . . ?
O29 Ni6 O32 171.5(6) 11_557 . ?
O27 Ni6 O32 84.3(5) . . ?
O27 Ni6 O32 72.5(5) 11_557 . ?
O30 Ni6 O32 89.8(5) 11_557 . ?
O30 Ni6 O32 75.8(4) . . ?
O31 Ni6 O32 81.0(5) . . ?
O31 Ni6 O32 122.2(6) 11_557 . ?
O28 Ni6 O32 111.5(5) . . ?
O28 Ni6 O32 82.8(5) 11_557 . ?
O32 Ni6 O32 150.8(6) 11_557 . ?
C1 O1 Ni1 111.4(3) . . ?
C4 O3 Ni2 111.9(2) . . ?
C4 O3 Ni1 107.2(2) . . ?
Ni2 O3 Ni1 140.98(14) . . ?
C7 O5 Ni2 113.7(3) . . ?
C8 O6 Ni2 114.6(2) . . ?
C11 O8 Ni2 112.0(2) . . ?
C11 O8 Ni3 110.2(2) . . ?
Ni2 O8 Ni3 137.73(13) . . ?
C14 O10 Ni3 111.4(3) . . ?
C15 O11 Ni3 113.1(3) . . ?
C18 O13 Ni3 108.5(3) . . ?
C18 O13 Ni4 113.6(3) . . ?
Ni3 O13 Ni4 137.81(14) . . ?
C21 O15 Ni4 112.4(4) . . ?
C22 O16 Ni4 112.9(3) . . ?
C25 O18 Ni4 110.5(3) . . ?
C25 O18 Ni1 110.1(3) . . ?
Ni4 O18 Ni1 139.22(14) . . ?
C28 O20 Ni1 112.6(3) . . ?
C2 N1 N2 120.5(4) . . ?
C2 N1 Ni1 119.0(3) . . ?
N2 N1 Ni1 120.5(3) . . ?
C4 N2 N1 108.0(3) . . ?
N4 N3 C4 115.7(3) . . ?
N4 N3 H4 122.2 . . ?
C4 N3 H4 122.2 . . ?
C6 N4 N3 124.1(3) . . ?
C6 N4 Ni2 120.1(3) . . ?
N3 N4 Ni2 115.7(2) . . ?
C9 N5 N6 123.5(3) . . ?
C9 N5 Ni2 118.8(3) . . ?
N6 N5 Ni2 117.7(2) . . ?
C11 N6 N5 113.9(3) . . ?
C11 N6 H11 123.0 . . ?
N5 N6 H11 123.0 . . ?
C11 N7 N8 114.2(3) . . ?
C11 N7 H12 122.9 . . ?
N8 N7 H12 122.9 . . ?
C13 N8 N7 122.7(3) . . ?
C13 N8 Ni3 119.0(3) . . ?
N7 N8 Ni3 117.4(2) . . ?
C16 N9 N10 122.7(4) . . ?
C16 N9 Ni3 118.5(3) . . ?
N10 N9 Ni3 118.7(3) . . ?
C18 N10 N9 107.7(3) . . ?
N12 N11 C18 115.2(4) . . ?
N12 N11 H19 122.4 . . ?
C18 N11 H19 122.4 . . ?
C20 N12 N11 123.9(4) . . ?
C20 N12 Ni4 119.0(4) . . ?
N11 N12 Ni4 116.9(3) . . ?
C23 N13 N14 124.8(4) . . ?
C23 N13 Ni4 118.6(3) . . ?
N14 N13 Ni4 116.6(3) . . ?
C25 N14 N13 113.2(4) . . ?
C25 N14 H26 123.4 . . ?
N13 N14 H26 123.4 . . ?
C25 N15 N16 110.5(4) . . ?
C25 N15 H27 124.8 . . ?
N16 N15 H27 124.8 . . ?
C27 N16 N15 121.2(4) . . ?
C27 N16 Ni1 118.8(4) . . ?
N15 N16 Ni1 119.6(3) . . ?
O2 C1 O1 122.5(6) . . ?
O2 C1 C2 119.2(6) . . ?
O1 C1 C2 118.3(4) . . ?
N1 C2 C3 126.6(5) . . ?
N1 C2 C1 112.0(5) . . ?
C3 C2 C1 121.4(5) . . ?
C2 C3 H1 109.5 . . ?
C2 C3 H2 109.5 . . ?
H1 C3 H2 109.5 . . ?
C2 C3 H3 109.5 . . ?
H1 C3 H3 109.5 . . ?
H2 C3 H3 109.5 . . ?
O3 C4 N2 127.9(4) . . ?
O3 C4 N3 118.1(3) . . ?
N2 C4 N3 114.0(3) . . ?
C6 C5 H5 109.5 . . ?
C6 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C6 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
N4 C6 C5 124.6(4) . . ?
N4 C6 C7 111.5(4) . . ?
C5 C6 C7 123.8(4) . . ?
O4 C7 O5 124.9(4) . . ?
O4 C7 C6 118.5(4) . . ?
O5 C7 C6 116.6(4) . . ?
O7 C8 O6 126.7(4) . . ?
O7 C8 C9 117.1(4) . . ?
O6 C8 C9 116.2(3) . . ?
N5 C9 C10 126.5(4) . . ?
N5 C9 C8 111.8(3) . . ?
C10 C9 C8 121.7(3) . . ?
C9 C10 H8 109.5 . . ?
C9 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C9 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
O8 C11 N7 122.3(3) . . ?
O8 C11 N6 120.9(3) . . ?
N7 C11 N6 116.8(3) . . ?
C13 C12 H13 109.5 . . ?
C13 C12 H14 109.5 . . ?
H13 C12 H14 109.5 . . ?
C13 C12 H15 109.5 . . ?
H13 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
N8 C13 C12 126.2(4) . . ?
N8 C13 C14 111.5(4) . . ?
C12 C13 C14 122.3(4) . . ?
O9 C14 O10 126.0(4) . . ?
O9 C14 C13 115.3(4) . . ?
O10 C14 C13 118.7(4) . . ?
O12 C15 O11 124.7(5) . . ?
O12 C15 C16 118.2(4) . . ?
O11 C15 C16 117.1(4) . . ?
N9 C16 C17 126.4(4) . . ?
N9 C16 C15 111.6(4) . . ?
C17 C16 C15 122.0(4) . . ?
C16 C17 H16 109.5 . . ?
C16 C17 H17 109.5 . . ?
H16 C17 H17 109.5 . . ?
C16 C17 H18 109.5 . . ?
H16 C17 H18 109.5 . . ?
H17 C17 H18 109.5 . . ?
O13 C18 N10 127.1(4) . . ?
O13 C18 N11 116.9(4) . . ?
N10 C18 N11 116.1(4) . . ?
C20 C19 H20 109.5 . . ?
C20 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
C20 C19 H22 109.5 . . ?
H20 C19 H22 109.5 . . ?
H21 C19 H22 109.5 . . ?
N12 C20 C19 125.4(6) . . ?
N12 C20 C21 110.4(5) . . ?
C19 C20 C21 124.1(5) . . ?
O15 C21 O14 124.3(6) . . ?
O15 C21 C20 118.9(5) . . ?
O14 C21 C20 116.8(6) . . ?
O17 C22 O16 125.7(4) . . ?
O17 C22 C23 117.0(4) . . ?
O16 C22 C23 117.2(4) . . ?
N13 C23 C24 125.9(5) . . ?
N13 C23 C22 112.6(4) . . ?
C24 C23 C22 121.5(4) . . ?
C23 C24 H23 109.5 . . ?
C23 C24 H24 109.5 . . ?
H23 C24 H24 109.5 . . ?
C23 C24 H25 109.5 . . ?
H23 C24 H25 109.5 . . ?
H24 C24 H25 109.5 . . ?
O18 C25 N15 123.7(4) . . ?
O18 C25 N14 122.2(4) . . ?
N15 C25 N14 114.1(4) . . ?
C27 C26 H28 109.5 . . ?
C27 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
C27 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
N16 C27 C28 112.3(5) . . ?
N16 C27 C26 124.5(5) . . ?
C28 C27 C26 123.1(5) . . ?
O19 C28 O20 123.7(6) . . ?
O19 C28 C27 118.3(6) . . ?
O20 C28 C27 117.9(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 N1 1.981(4) . ?
Ni1 N16 1.984(4) . ?
Ni1 O1 2.071(4) . ?
Ni1 O20 2.088(3) . ?
Ni1 O18 2.138(3) . ?
Ni1 O3 2.154(3) . ?
Ni2 N4 1.974(3) . ?
Ni2 N5 2.000(3) . ?
Ni2 O6 2.049(3) . ?
Ni2 O5 2.066(3) . ?
Ni2 O3 2.117(3) . ?
Ni2 O8 2.176(3) . ?
Ni3 N9 1.965(3) . ?
Ni3 N8 1.991(3) . ?
Ni3 O11 2.041(3) . ?
Ni3 O13 2.065(3) . ?
Ni3 O10 2.121(3) . ?
Ni3 O8 2.200(3) . ?
Ni4 N12 1.977(4) . ?
Ni4 N13 1.993(4) . ?
Ni4 O15 2.071(3) . ?
Ni4 O16 2.090(3) . ?
Ni4 O13 2.092(3) . ?
Ni4 O18 2.111(3) . ?
Ni5 O22 2.027(4) . ?
Ni5 O26 2.028(4) . ?
Ni5 O21 2.062(4) . ?
Ni5 O23 2.064(5) . ?
Ni5 O25 2.074(5) . ?
Ni5 O24 2.107(4) . ?
Ni6 O29 1.843(13) . ?
Ni6 O29 1.843(13) 11_557 ?
Ni6 O27 2.042(11) . ?
Ni6 O27 2.042(11) 11_557 ?
Ni6 O30 2.091(11) 11_557 ?
Ni6 O30 2.091(11) . ?
Ni6 O31 2.099(12) . ?
Ni6 O31 2.099(12) 11_557 ?
Ni6 O28 2.112(14) . ?
Ni6 O28 2.112(14) 11_557 ?
Ni6 O32 2.214(10) 11_557 ?
Ni6 O32 2.214(10) . ?
O1 C1 1.293(7) . ?
O2 C1 1.247(7) . ?
O3 C4 1.294(5) . ?
O4 C7 1.238(5) . ?
O5 C7 1.285(5) . ?
O6 C8 1.276(5) . ?
O7 C8 1.230(5) . ?
O8 C11 1.255(5) . ?
O9 C14 1.241(5) . ?
O10 C14 1.262(5) . ?
O11 C15 1.271(6) . ?
O12 C15 1.244(6) . ?
O13 C18 1.300(5) . ?
O14 C21 1.261(7) . ?
O15 C21 1.252(7) . ?
O16 C22 1.269(6) . ?
O17 C22 1.245(6) . ?
O18 C25 1.282(5) . ?
O19 C28 1.261(7) . ?
O20 C28 1.263(7) . ?
N1 C2 1.272(6) . ?
N1 N2 1.371(5) . ?
N2 C4 1.314(5) . ?
N3 N4 1.352(5) . ?
N3 C4 1.374(5) . ?
N3 H4 0.8800 . ?
N4 C6 1.280(5) . ?
N5 C9 1.279(5) . ?
N5 N6 1.362(4) . ?
N6 C11 1.356(5) . ?
N6 H11 0.8800 . ?
N7 C11 1.333(5) . ?
N7 N8 1.365(4) . ?
N7 H12 0.8800 . ?
N8 C13 1.279(5) . ?
N9 C16 1.281(6) . ?
N9 N10 1.383(5) . ?
N10 C18 1.316(6) . ?
N11 N12 1.341(5) . ?
N11 C18 1.379(5) . ?
N11 H19 0.8800 . ?
N12 C20 1.291(6) . ?
N13 C23 1.281(6) . ?
N13 N14 1.350(5) . ?
N14 C25 1.347(6) . ?
N14 H26 0.8800 . ?
N15 C25 1.341(6) . ?
N15 N16 1.358(5) . ?
N15 H27 0.8800 . ?
N16 C27 1.279(6) . ?
C1 C2 1.480(8) . ?
C2 C3 1.480(7) . ?
C3 H1 0.9800 . ?
C3 H2 0.9800 . ?
C3 H3 0.9800 . ?
C5 C6 1.483(6) . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
C6 C7 1.500(6) . ?
C8 C9 1.526(6) . ?
C9 C10 1.479(6) . ?
C10 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C12 C13 1.476(6) . ?
C12 H13 0.9800 . ?
C12 H14 0.9800 . ?
C12 H15 0.9800 . ?
C13 C14 1.513(6) . ?
C15 C16 1.506(6) . ?
C16 C17 1.499(6) . ?
C17 H16 0.9800 . ?
C17 H17 0.9800 . ?
C17 H18 0.9800 . ?
C19 C20 1.489(8) . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C19 H22 0.9800 . ?
C20 C21 1.523(9) . ?
C22 C23 1.509(7) . ?
C23 C24 1.490(7) . ?
C24 H23 0.9800 . ?
C24 H24 0.9800 . ?
C24 H25 0.9800 . ?
C26 C27 1.491(8) . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C26 H30 0.9800 . ?
C27 C28 1.489(8) . ?
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 -0.021 -0.033 0.000 7365 1670 ' '
2 0.401 0.200 0.750 15 8 ' '
3 0.799 0.201 0.750 16 7 ' '
4 0.201 0.401 0.250 15 7 ' '
5 0.799 0.599 0.750 16 9 ' '
6 0.200 0.799 0.250 16 8 ' '
7 0.599 0.799 0.250 16 8 ' '
