#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:59:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179998 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/92/7029222.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_7029222
loop_
_publ_author_name
'Massard, Alexandre'
'Rogez, Guillaume'
'Braunstein, Pierre'
_publ_section_title
;
 Synthesis and characterization of a new nonanuclear Ni(II) cluster from a
 pyridyl-alcohol ligand.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              42
_journal_page_last               46
_journal_paper_doi               10.1039/c3dt52744a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C64 H106 N4 Ni9 O32'
_chemical_formula_sum            'C64 H106 N4 Ni9 O32'
_chemical_formula_weight         1971.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.379(2)
_cell_angle_beta                 101.262(2)
_cell_angle_gamma                115.172(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8147(4)
_cell_length_b                   11.8639(3)
_cell_length_c                   18.4813(7)
_cell_measurement_reflns_used    31901
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2253.26(14)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26080
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.77630
_exptl_absorpt_correction_T_min  0.59586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
The residual electron density was assigned to several molecules of the
methanol and diethyl ether solvent. 
;
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         10282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+2.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                7790
_reflns_number_total             10282
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt52744a.txt
_cod_data_source_block           pbam120718
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2253.26(13)
_cod_database_code               7029222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.3342(5) 0.0543(5) 0.9149(3) 0.0344(11) Uani 1 1 d .
H1 H 0.3288 0.1275 0.9014 0.041 Uiso 1 1 calc R
C2 C 0.2972(5) 0.0169(5) 0.9784(3) 0.0426(13) Uani 1 1 d .
H2 H 0.2666 0.0627 1.0074 0.051 Uiso 1 1 calc R
C3 C 0.3056(6) -0.0889(6) 0.9987(3) 0.0496(15) Uani 1 1 d .
H3 H 0.2834 -0.1164 1.0429 0.060 Uiso 1 1 calc R
C4 C 0.3471(6) -0.1536(5) 0.9531(3) 0.0425(13) Uani 1 1 d .
H4 H 0.3505 -0.2284 0.9650 0.051 Uiso 1 1 calc R
C5 C 0.3840(5) -0.1108(4) 0.8901(3) 0.0316(10) Uani 1 1 d .
C6 C 0.4331(5) -0.1787(5) 0.8412(3) 0.0376(12) Uani 1 1 d .
H6A H 0.4439 -0.2454 0.8658 0.045 Uiso 1 1 calc R
H6B H 0.5195 -0.1172 0.8377 0.045 Uiso 1 1 calc R
C7 C 0.3441(6) -0.2406(4) 0.7611(3) 0.0390(12) Uani 1 1 d .
C8 C 0.2098(6) -0.3411(6) 0.7613(4) 0.0625(19) Uani 1 1 d .
H8A H 0.1702 -0.3024 0.7908 0.094 Uiso 1 1 calc R
H8B H 0.2178 -0.4098 0.7839 0.094 Uiso 1 1 calc R
H8C H 0.1553 -0.3756 0.7095 0.094 Uiso 1 1 calc R
C9 C 0.4096(8) -0.2952(6) 0.7157(4) 0.0616(18) Uani 1 1 d .
H9A H 0.3557 -0.3306 0.6638 0.092 Uiso 1 1 calc R
H9B H 0.4210 -0.3626 0.7381 0.092 Uiso 1 1 calc R
H9C H 0.4944 -0.2279 0.7158 0.092 Uiso 1 1 calc R
C10 C 0.6541(5) 0.5486(5) 0.7861(3) 0.0395(12) Uani 1 1 d .
H10 H 0.5814 0.5103 0.8061 0.047 Uiso 1 1 calc R
C11 C 0.7306(6) 0.6780(5) 0.8087(3) 0.0521(15) Uani 1 1 d .
H11 H 0.7127 0.7276 0.8439 0.062 Uiso 1 1 calc R
C12 C 0.8341(6) 0.7326(5) 0.7782(4) 0.0581(17) Uani 1 1 d .
H12 H 0.8908 0.8211 0.7934 0.070 Uiso 1 1 calc R
C13 C 0.8549(5) 0.6588(5) 0.7257(3) 0.0474(14) Uani 1 1 d .
H13 H 0.9239 0.6970 0.7029 0.057 Uiso 1 1 calc R
C14 C 0.7759(4) 0.5287(4) 0.7058(3) 0.0344(11) Uani 1 1 d .
C15 C 0.7955(5) 0.4460(5) 0.6481(3) 0.0371(11) Uani 1 1 d .
H15A H 0.8090 0.3794 0.6714 0.045 Uiso 1 1 calc R
H15B H 0.8755 0.4984 0.6337 0.045 Uiso 1 1 calc R
C16 C 0.6835(4) 0.3816(5) 0.5766(3) 0.0318(10) Uani 1 1 d .
C17 C 0.6418(5) 0.4734(5) 0.5421(3) 0.0447(13) Uani 1 1 d .
H17A H 0.5634 0.4258 0.5007 0.067 Uiso 1 1 calc R
H17B H 0.7112 0.5323 0.5229 0.067 Uiso 1 1 calc R
H17C H 0.6238 0.5215 0.5805 0.067 Uiso 1 1 calc R
C18 C 0.7192(5) 0.3095(6) 0.5203(3) 0.0466(13) Uani 1 1 d .
H18A H 0.7340 0.2431 0.5419 0.070 Uiso 1 1 calc R
H18B H 0.7983 0.3684 0.5086 0.070 Uiso 1 1 calc R
H18C H 0.6484 0.2706 0.4741 0.070 Uiso 1 1 calc R
C19 C 0.6978(5) 0.1476(5) 0.7808(3) 0.0351(11) Uani 1 1 d .
C20 C 0.8203(6) 0.1312(7) 0.8042(4) 0.0656(19) Uani 1 1 d .
H20A H 0.8939 0.2038 0.7961 0.098 Uiso 1 1 calc R
H20B H 0.8086 0.0527 0.7740 0.098 Uiso 1 1 calc R
H20C H 0.8370 0.1264 0.8576 0.098 Uiso 1 1 calc R
C21 C 0.5742(5) 0.3043(5) 0.8767(3) 0.0350(11) Uani 1 1 d .
H21A H 0.5408 0.3497 0.9066 0.053 Uiso 1 1 calc R
H21B H 0.6586 0.3644 0.8713 0.053 Uiso 1 1 calc R
H21C H 0.5837 0.2387 0.9020 0.053 Uiso 1 1 calc R
C22 C 0.4684(5) 0.0142(4) 0.6185(3) 0.0343(11) Uani 1 1 d .
H22A H 0.4090 -0.0170 0.5680 0.051 Uiso 1 1 calc R
H22B H 0.4668 -0.0582 0.6408 0.051 Uiso 1 1 calc R
H22C H 0.5565 0.0679 0.6153 0.051 Uiso 1 1 calc R
C23 C 0.3272(5) 0.4010(5) 0.8771(3) 0.0353(11) Uani 1 1 d .
C24 C 0.3330(8) 0.4898(6) 0.9436(4) 0.066(2) Uani 1 1 d .
H24A H 0.4097 0.5719 0.9520 0.100 Uiso 1 1 calc R
H24B H 0.3380 0.4528 0.9887 0.100 Uiso 1 1 calc R
H24C H 0.2550 0.5023 0.9334 0.100 Uiso 1 1 calc R
C25 C 0.1245(4) -0.0143(4) 0.7425(3) 0.0314(10) Uani 1 1 d .
H25A H 0.1122 0.0245 0.7876 0.047 Uiso 1 1 calc R
H25B H 0.1241 -0.0953 0.7494 0.047 Uiso 1 1 calc R
H25C H 0.0541 -0.0293 0.6988 0.047 Uiso 1 1 calc R
C26 C 0.0723(5) 0.1956(4) 0.6491(3) 0.0312(10) Uani 1 1 d .
C27 C -0.0545(6) 0.2007(7) 0.6267(3) 0.0605(18) Uani 1 1 d .
H27A H -0.1029 0.1727 0.6644 0.091 Uiso 1 1 calc R
H27B H -0.1052 0.1448 0.5776 0.091 Uiso 1 1 calc R
H27C H -0.0380 0.2881 0.6235 0.091 Uiso 1 1 calc R
C28 C 0.3711(5) 0.3857(4) 0.6399(3) 0.0309(10) Uani 1 1 d .
H28A H 0.2950 0.3939 0.6477 0.046 Uiso 1 1 calc R
H28B H 0.3613 0.3636 0.5858 0.046 Uiso 1 1 calc R
H28C H 0.4490 0.4665 0.6616 0.046 Uiso 1 1 calc R
C29 C 0.2550(4) 0.1320(4) 0.4627(3) 0.0267(9) Uani 1 1 d .
C30 C 0.3232(5) 0.1700(5) 0.4008(3) 0.0397(12) Uani 1 1 d .
H30A H 0.3734 0.1232 0.3960 0.060 Uiso 1 1 calc R
H30B H 0.3815 0.2615 0.4134 0.060 Uiso 1 1 calc R
H30C H 0.2587 0.1498 0.3530 0.060 Uiso 1 1 calc R
C31 C 0.0808(5) -0.1896(4) 0.5658(3) 0.0356(11) Uani 1 1 d .
C32 C -0.0434(7) -0.2922(7) 0.5279(5) 0.082(2) Uani 1 1 d .
H32A H -0.0362 -0.3716 0.5210 0.123 Uiso 1 1 calc R
H32B H -0.0743 -0.2761 0.4787 0.123 Uiso 1 1 calc R
H32C H -0.1048 -0.2994 0.5581 0.123 Uiso 1 1 calc R
N1 N 0.3774(4) -0.0061(4) 0.8712(2) 0.0296(8) Uani 1 1 d .
N2 N 0.6761(4) 0.4725(4) 0.7372(2) 0.0305(9) Uani 1 1 d .
O1 O 0.3321(4) -0.1388(3) 0.72885(19) 0.0372(8) Uani 1 1 d .
O2 O 0.5788(3) 0.2899(3) 0.60085(18) 0.0321(7) Uani 1 1 d .
O3 O 0.5991(3) 0.0703(3) 0.79777(19) 0.0352(8) Uani 1 1 d .
O4 O 0.7041(3) 0.2366(3) 0.7467(2) 0.0382(8) Uani 1 1 d .
O5 O 0.4858(3) 0.2462(3) 0.80400(16) 0.0255(6) Uani 1 1 d .
O6 O 0.4287(3) 0.0870(3) 0.66480(16) 0.0228(6) Uani 1 1 d .
O7 O 0.3772(3) 0.4456(3) 0.82605(19) 0.0373(8) Uani 1 1 d .
O8 O 0.2716(3) 0.2828(3) 0.87360(18) 0.0353(8) Uani 1 1 d .
O9 O 0.2460(3) 0.0693(3) 0.73028(16) 0.0229(6) Uani 1 1 d .
O10 O 0.1405(3) 0.2484(3) 0.71421(18) 0.0321(7) Uani 1 1 d .
O11 O 0.1042(3) 0.1382(3) 0.59972(17) 0.0267(7) Uani 1 1 d .
O12 O 0.3827(3) 0.2882(3) 0.67568(16) 0.0239(6) Uani 1 1 d .
O13 O 0.3231(3) 0.1471(3) 0.52716(16) 0.0262(7) Uani 1 1 d .
O14 O 0.1336(3) 0.0868(3) 0.44385(17) 0.0313(7) Uani 1 1 d .
O15 O 0.1148(3) -0.0747(3) 0.55807(16) 0.0249(6) Uani 1 1 d .
O16 O 0.1504(5) -0.2244(4) 0.6070(2) 0.0742(16) Uani 1 1 d .
Ni1 Ni 0.41483(5) 0.05169(5) 0.77022(3) 0.02408(15) Uani 1 1 d .
Ni2 Ni 0.55279(5) 0.27665(5) 0.70785(3) 0.02426(15) Uani 1 1 d .
Ni3 Ni 0.31465(6) 0.25908(5) 0.76768(3) 0.02443(15) Uani 1 1 d .
Ni4 Ni 0.26388(5) 0.10113(5) 0.62339(3) 0.02109(14) Uani 1 1 d .
Ni5 Ni 0.0000 0.0000 0.5000 0.02334(18) Uani 1 2 d S
H1O H 0.2693 -0.1705 0.6887 0.050 Uiso 1 1 d .
H2O H 0.5068 0.2681 0.5680 0.050 Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 C2 124.0(5) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 118.3(5) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 118.1(5) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 120.9(5) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
N1 C5 C4 120.6(5) . .
N1 C5 C6 118.1(4) . .
C4 C5 C6 121.3(4) . .
C5 C6 C7 114.2(4) . .
C5 C6 H6A 108.7 . .
C7 C6 H6A 108.7 . .
C5 C6 H6B 108.7 . .
C7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O1 C7 C9 108.8(4) . .
O1 C7 C8 109.3(5) . .
C9 C7 C8 111.7(5) . .
O1 C7 C6 105.8(4) . .
C9 C7 C6 109.0(5) . .
C8 C7 C6 112.1(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C11 124.0(5) . .
N2 C10 H10 118.0 . .
C11 C10 H10 118.0 . .
C12 C11 C10 117.4(6) . .
C12 C11 H11 121.3 . .
C10 C11 H11 121.3 . .
C13 C12 C11 119.8(5) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 120.3(5) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
N2 C14 C13 120.7(5) . .
N2 C14 C15 117.8(4) . .
C13 C14 C15 121.5(5) . .
C14 C15 C16 114.7(4) . .
C14 C15 H15A 108.6 . .
C16 C15 H15A 108.6 . .
C14 C15 H15B 108.6 . .
C16 C15 H15B 108.6 . .
H15A C15 H15B 107.6 . .
O2 C16 C17 109.7(4) . .
O2 C16 C18 107.8(4) . .
C17 C16 C18 111.5(4) . .
O2 C16 C15 104.6(4) . .
C17 C16 C15 113.1(4) . .
C18 C16 C15 109.7(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O3 C19 O4 125.9(4) . .
O3 C19 C20 116.4(5) . .
O4 C19 C20 117.7(5) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O5 C21 H21A 109.5 . .
O5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O6 C22 H22A 109.5 . .
O6 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O6 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O7 C23 O8 120.7(4) . .
O7 C23 C24 119.8(5) . .
O8 C23 C24 119.5(5) . .
O7 C23 Ni3 59.7(2) . .
O8 C23 Ni3 61.0(2) . .
C24 C23 Ni3 178.7(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O9 C25 H25A 109.5 . .
O9 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O9 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O10 C26 O11 124.2(4) . .
O10 C26 C27 117.3(4) . .
O11 C26 C27 118.6(4) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O12 C28 H28A 109.5 . .
O12 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O12 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O13 C29 O14 125.7(4) . .
O13 C29 C30 117.9(4) . .
O14 C29 C30 116.4(4) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O16 C31 O15 124.2(5) . .
O16 C31 C32 112.5(5) . .
O15 C31 C32 123.3(5) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C1 N1 C5 118.0(4) . .
C1 N1 Ni1 120.0(3) . .
C5 N1 Ni1 121.8(3) . .
C10 N2 C14 117.6(4) . .
C10 N2 Ni2 120.3(3) . .
C14 N2 Ni2 122.0(3) . .
C7 O1 Ni1 131.4(3) . .
C7 O1 H1O 109.2 . .
Ni1 O1 H1O 118.6 . .
C16 O2 Ni2 130.2(3) . .
C16 O2 H2O 109.3 . .
Ni2 O2 H2O 111.6 . .
C19 O3 Ni1 128.5(3) . .
C19 O4 Ni2 125.3(3) . .
C21 O5 Ni1 117.3(3) . .
C21 O5 Ni3 124.8(3) . .
Ni1 O5 Ni3 98.81(12) . .
C21 O5 Ni2 119.9(3) . .
Ni1 O5 Ni2 90.53(12) . .
Ni3 O5 Ni2 98.54(12) . .
C22 O6 Ni4 120.0(3) . .
C22 O6 Ni1 119.2(3) . .
Ni4 O6 Ni1 102.76(13) . .
C22 O6 Ni2 118.9(3) . .
Ni4 O6 Ni2 99.02(12) . .
Ni1 O6 Ni2 91.71(11) . .
C23 O7 Ni3 89.6(3) . .
C23 O8 Ni3 88.0(3) . .
C25 O9 Ni3 117.6(3) . .
C25 O9 Ni4 121.5(3) . .
Ni3 O9 Ni4 90.00(11) . .
C25 O9 Ni1 121.9(3) . .
Ni3 O9 Ni1 99.60(12) . .
Ni4 O9 Ni1 99.85(12) . .
C26 O10 Ni3 129.8(3) . .
C26 O11 Ni4 124.3(3) . .
C26 O11 Ni5 134.2(3) . .
Ni4 O11 Ni5 97.17(12) . .
C28 O12 Ni3 116.9(3) . .
C28 O12 Ni2 123.7(3) . .
Ni3 O12 Ni2 101.77(13) . .
C28 O12 Ni4 118.7(3) . .
Ni3 O12 Ni4 91.05(11) . .
Ni2 O12 Ni4 98.49(12) . .
C29 O13 Ni4 128.5(3) . .
C29 O14 Ni5 131.0(3) . .
C31 O15 Ni5 127.9(3) . .
C31 O15 Ni4 132.5(3) . .
Ni5 O15 Ni4 96.45(11) . .
O1 Ni1 O3 93.95(14) . .
O1 Ni1 O6 90.21(12) . .
O3 Ni1 O6 91.55(13) . .
O1 Ni1 O5 174.46(13) . .
O3 Ni1 O5 90.46(13) . .
O6 Ni1 O5 86.32(11) . .
O1 Ni1 O9 94.95(13) . .
O3 Ni1 O9 166.50(12) . .
O6 Ni1 O9 78.29(11) . .
O5 Ni1 O9 80.14(11) . .
O1 Ni1 N1 83.58(14) . .
O3 Ni1 N1 93.22(14) . .
O6 Ni1 N1 172.41(14) . .
O5 Ni1 N1 99.54(13) . .
O9 Ni1 N1 97.85(13) . .
O1 Ni1 Ni2 132.91(10) . .
O3 Ni1 Ni2 79.01(9) . .
O6 Ni1 Ni2 44.24(8) . .
O5 Ni1 Ni2 44.87(8) . .
O9 Ni1 Ni2 87.49(8) . .
N1 Ni1 Ni2 142.74(11) . .
O12 Ni2 O4 169.78(12) . .
O12 Ni2 O6 80.79(11) . .
O4 Ni2 O6 91.47(13) . .
O12 Ni2 O2 90.15(12) . .
O4 Ni2 O2 96.10(13) . .
O6 Ni2 O2 86.81(12) . .
O12 Ni2 O5 79.41(12) . .
O4 Ni2 O5 93.47(13) . .
O6 Ni2 O5 85.87(11) . .
O2 Ni2 O5 168.08(12) . .
O12 Ni2 N2 97.04(14) . .
O4 Ni2 N2 91.45(15) . .
O6 Ni2 N2 172.61(13) . .
O2 Ni2 N2 86.13(14) . .
O5 Ni2 N2 100.73(13) . .
O12 Ni2 Ni1 88.69(8) . .
O4 Ni2 Ni1 81.11(9) . .
O6 Ni2 Ni1 44.05(8) . .
O2 Ni2 Ni1 130.30(9) . .
O5 Ni2 Ni1 44.60(8) . .
N2 Ni2 Ni1 143.25(11) . .
O12 Ni3 O9 88.08(11) . .
O12 Ni3 O10 92.62(12) . .
O9 Ni3 O10 90.39(12) . .
O12 Ni3 O5 80.27(12) . .
O9 Ni3 O5 81.36(12) . .
O10 Ni3 O5 169.24(12) . .
O12 Ni3 O7 102.86(13) . .
O9 Ni3 O7 168.84(13) . .
O10 Ni3 O7 91.30(13) . .
O5 Ni3 O7 98.13(13) . .
O12 Ni3 O8 164.51(12) . .
O9 Ni3 O8 107.25(12) . .
O10 Ni3 O8 89.57(13) . .
O5 Ni3 O8 99.44(13) . .
O7 Ni3 O8 61.74(13) . .
O12 Ni3 C23 133.61(15) . .
O9 Ni3 C23 138.23(15) . .
O10 Ni3 C23 90.16(15) . .
O5 Ni3 C23 100.59(15) . .
O7 Ni3 C23 30.76(15) . .
O8 Ni3 C23 30.98(14) . .
O12 Ni3 Ni4 45.09(8) . .
O9 Ni3 Ni4 45.62(8) . .
O10 Ni3 Ni4 79.92(9) . .
O5 Ni3 Ni4 89.36(8) . .
O7 Ni3 Ni4 145.47(10) . .
O8 Ni3 Ni4 150.12(10) . .
C23 Ni3 Ni4 169.68(12) . .
O6 Ni4 O12 81.19(11) . .
O6 Ni4 O13 89.81(12) . .
O12 Ni4 O13 87.81(12) . .
O6 Ni4 O9 79.08(12) . .
O12 Ni4 O9 85.70(11) . .
O13 Ni4 O9 167.87(12) . .
O6 Ni4 O11 169.46(12) . .
O12 Ni4 O11 90.67(12) . .
O13 Ni4 O11 96.59(12) . .
O9 Ni4 O11 93.73(12) . .
O6 Ni4 O15 111.13(11) . .
O12 Ni4 O15 167.29(12) . .
O13 Ni4 O15 89.04(11) . .
O9 Ni4 O15 99.44(11) . .
O11 Ni4 O15 77.46(12) . .
O6 Ni4 Ni3 88.17(8) . .
O12 Ni4 Ni3 43.85(8) . .
O13 Ni4 Ni3 131.30(8) . .
O9 Ni4 Ni3 44.38(8) . .
O11 Ni4 Ni3 81.31(8) . .
O15 Ni4 Ni3 136.33(8) . .
O14 Ni5 O14 180.00(15) . 2_556
O14 Ni5 O15 88.21(12) . 2_556
O14 Ni5 O15 91.79(12) 2_556 2_556
O14 Ni5 O15 91.79(12) . .
O14 Ni5 O15 88.21(12) 2_556 .
O15 Ni5 O15 180.00(15) 2_556 .
O14 Ni5 O11 86.53(12) . 2_556
O14 Ni5 O11 93.47(12) 2_556 2_556
O15 Ni5 O11 77.50(11) 2_556 2_556
O15 Ni5 O11 102.50(11) . 2_556
O14 Ni5 O11 93.47(12) . .
O14 Ni5 O11 86.53(12) 2_556 .
O15 Ni5 O11 102.50(11) 2_556 .
O15 Ni5 O11 77.50(11) . .
O11 Ni5 O11 180.000(1) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.338(6) .
C1 C2 1.378(7) .
C1 H1 0.9500 .
C2 C3 1.380(8) .
C2 H2 0.9500 .
C3 C4 1.379(8) .
C3 H3 0.9500 .
C4 C5 1.386(7) .
C4 H4 0.9500 .
C5 N1 1.351(6) .
C5 C6 1.505(7) .
C6 C7 1.539(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O1 1.443(5) .
C7 C9 1.518(8) .
C7 C8 1.527(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N2 1.356(6) .
C10 C11 1.379(7) .
C10 H10 0.9500 .
C11 C12 1.377(9) .
C11 H11 0.9500 .
C12 C13 1.374(8) .
C12 H12 0.9500 .
C13 C14 1.386(7) .
C13 H13 0.9500 .
C14 N2 1.356(6) .
C14 C15 1.500(7) .
C15 C16 1.532(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O2 1.442(5) .
C16 C17 1.517(7) .
C16 C18 1.518(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O3 1.259(6) .
C19 O4 1.264(6) .
C19 C20 1.526(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 O5 1.426(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 O6 1.435(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 O7 1.250(6) .
C23 O8 1.259(6) .
C23 C24 1.514(7) .
C23 Ni3 2.445(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 O9 1.433(5) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 O10 1.241(6) .
C26 O11 1.294(5) .
C26 C27 1.503(7) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 O12 1.428(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 O13 1.250(5) .
C29 O14 1.258(5) .
C29 C30 1.519(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 O16 1.237(6) .
C31 O15 1.278(6) .
C31 C32 1.430(9) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N1 Ni1 2.110(4) .
N2 Ni2 2.095(4) .
O1 Ni1 2.037(3) .
O1 H1O 0.8590 .
O2 Ni2 2.070(3) .
O2 H2O 0.8606 .
O3 Ni1 2.046(3) .
O4 Ni2 2.055(3) .
O5 Ni1 2.073(3) .
O5 Ni3 2.078(3) .
O5 Ni2 2.083(3) .
O6 Ni4 2.031(3) .
O6 Ni1 2.054(3) .
O6 Ni2 2.061(3) .
O7 Ni3 2.111(3) .
O8 Ni3 2.139(3) .
O9 Ni3 2.035(3) .
O9 Ni4 2.079(3) .
O9 Ni1 2.091(3) .
O10 Ni3 2.046(3) .
O11 Ni4 2.088(3) .
O11 Ni5 2.105(3) .
O12 Ni3 2.016(3) .
O12 Ni2 2.048(3) .
O12 Ni4 2.061(3) .
O13 Ni4 2.072(3) .
O14 Ni5 2.021(3) .
O15 Ni5 2.099(3) .
O15 Ni4 2.117(3) .
Ni1 Ni2 2.9528(7) .
Ni3 Ni4 2.9094(7) .
Ni5 O14 2.021(3) 2_556
Ni5 O15 2.099(3) 2_556
Ni5 O11 2.105(3) 2_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1O O16 0.86 1.70 2.557(5) 176.1
O2 H2O O13 0.86 1.96 2.731(4) 148.2
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_4
N1 C1 C2 C3 0.4(8) .
C1 C2 C3 C4 -1.9(9) .
C2 C3 C4 C5 2.4(9) .
C3 C4 C5 N1 -1.4(8) .
C3 C4 C5 C6 178.3(5) .
N1 C5 C6 C7 -66.2(6) .
C4 C5 C6 C7 114.1(5) .
C5 C6 C7 O1 58.2(6) .
C5 C6 C7 C9 175.0(4) .
C5 C6 C7 C8 -60.8(6) .
N2 C10 C11 C12 1.3(9) .
C10 C11 C12 C13 2.0(10) .
C11 C12 C13 C14 -2.9(10) .
C12 C13 C14 N2 0.7(9) .
C12 C13 C14 C15 179.3(5) .
N2 C14 C15 C16 63.1(6) .
C13 C14 C15 C16 -115.6(5) .
C14 C15 C16 O2 -69.0(5) .
C14 C15 C16 C17 50.3(6) .
C14 C15 C16 C18 175.5(4) .
C2 C1 N1 C5 0.6(8) .
C2 C1 N1 Ni1 174.4(4) .
C4 C5 N1 C1 -0.1(7) .
C6 C5 N1 C1 -179.8(4) .
C4 C5 N1 Ni1 -173.8(4) .
C6 C5 N1 Ni1 6.5(6) .
C11 C10 N2 C14 -3.4(8) .
C11 C10 N2 Ni2 179.6(4) .
C13 C14 N2 C10 2.4(7) .
C15 C14 N2 C10 -176.3(4) .
C13 C14 N2 Ni2 179.3(4) .
C15 C14 N2 Ni2 0.5(6) .
C9 C7 O1 Ni1 -114.1(5) .
C8 C7 O1 Ni1 123.7(4) .
C6 C7 O1 Ni1 2.8(6) .
C17 C16 O2 Ni2 -104.0(4) .
C18 C16 O2 Ni2 134.4(4) .
C15 C16 O2 Ni2 17.6(5) .
O4 C19 O3 Ni1 5.0(8) .
C20 C19 O3 Ni1 -175.1(4) .
O3 C19 O4 Ni2 -1.2(7) .
C20 C19 O4 Ni2 178.9(4) .
O8 C23 O7 Ni3 1.2(5) .
C24 C23 O7 Ni3 -178.6(5) .
O7 C23 O8 Ni3 -1.2(5) .
C24 C23 O8 Ni3 178.6(5) .
O11 C26 O10 Ni3 -2.8(7) .
C27 C26 O10 Ni3 178.0(4) .
O10 C26 O11 Ni4 8.7(6) .
C27 C26 O11 Ni4 -172.0(4) .
O10 C26 O11 Ni5 159.5(3) .
C27 C26 O11 Ni5 -21.2(7) .
O14 C29 O13 Ni4 1.5(7) .
C30 C29 O13 Ni4 -177.9(3) .
O13 C29 O14 Ni5 -9.8(7) .
C30 C29 O14 Ni5 169.6(3) .
O16 C31 O15 Ni5 -172.6(4) .
C32 C31 O15 Ni5 6.7(8) .
O16 C31 O15 Ni4 -17.6(8) .
C32 C31 O15 Ni4 161.7(5) .
C7 O1 Ni1 O3 51.9(4) .
C7 O1 Ni1 O6 143.5(4) .
C7 O1 Ni1 O9 -138.3(4) .
C7 O1 Ni1 N1 -40.9(4) .
C7 O1 Ni1 Ni2 130.6(4) .
C19 O3 Ni1 O1 128.5(4) .
C19 O3 Ni1 O6 38.2(4) .
C19 O3 Ni1 O5 -48.1(4) .
C19 O3 Ni1 O9 -2.6(8) .
C19 O3 Ni1 N1 -147.7(4) .
C19 O3 Ni1 Ni2 -4.5(4) .
C22 O6 Ni1 O1 -41.6(3) .
Ni4 O6 Ni1 O1 93.91(14) .
Ni2 O6 Ni1 O1 -166.44(13) .
C22 O6 Ni1 O3 52.3(3) .
Ni4 O6 Ni1 O3 -172.14(13) .
Ni2 O6 Ni1 O3 -72.49(13) .
C22 O6 Ni1 O5 142.7(3) .
Ni4 O6 Ni1 O5 -81.78(13) .
Ni2 O6 Ni1 O5 17.87(12) .
C22 O6 Ni1 O9 -136.6(3) .
Ni4 O6 Ni1 O9 -1.10(11) .
Ni2 O6 Ni1 O9 98.55(12) .
C22 O6 Ni1 Ni2 124.8(3) .
Ni4 O6 Ni1 Ni2 -99.65(14) .
C21 O5 Ni1 O3 -50.6(3) .
Ni3 O5 Ni1 O3 172.58(13) .
Ni2 O5 Ni1 O3 73.85(13) .
C21 O5 Ni1 O6 -142.1(3) .
Ni3 O5 Ni1 O6 81.06(13) .
Ni2 O5 Ni1 O6 -17.67(12) .
C21 O5 Ni1 O9 139.2(3) .
Ni3 O5 Ni1 O9 2.31(11) .
Ni2 O5 Ni1 O9 -96.41(12) .
C21 O5 Ni1 N1 42.8(3) .
Ni3 O5 Ni1 N1 -94.08(14) .
Ni2 O5 Ni1 N1 167.19(13) .
C21 O5 Ni1 Ni2 -124.4(4) .
Ni3 O5 Ni1 Ni2 98.73(13) .
C25 O9 Ni1 O1 49.0(3) .
Ni3 O9 Ni1 O1 -179.80(13) .
Ni4 O9 Ni1 O1 -88.12(13) .
C25 O9 Ni1 O3 -179.9(5) .
Ni3 O9 Ni1 O3 -48.8(6) .
Ni4 O9 Ni1 O3 42.9(6) .
C25 O9 Ni1 O6 138.2(3) .
Ni3 O9 Ni1 O6 -90.62(12) .
Ni4 O9 Ni1 O6 1.06(11) .
C25 O9 Ni1 O5 -133.5(3) .
Ni3 O9 Ni1 O5 -2.37(12) .
Ni4 O9 Ni1 O5 89.31(12) .
C25 O9 Ni1 N1 -35.1(3) .
Ni3 O9 Ni1 N1 96.02(14) .
Ni4 O9 Ni1 N1 -172.30(13) .
C25 O9 Ni1 Ni2 -178.1(3) .
Ni3 O9 Ni1 Ni2 -46.94(9) .
Ni4 O9 Ni1 Ni2 44.75(9) .
C1 N1 Ni1 O1 -139.4(4) .
C5 N1 Ni1 O1 34.2(4) .
C1 N1 Ni1 O3 127.0(4) .
C5 N1 Ni1 O3 -59.4(4) .
C1 N1 Ni1 O5 36.0(4) .
C5 N1 Ni1 O5 -150.4(4) .
C1 N1 Ni1 O9 -45.3(4) .
C5 N1 Ni1 O9 128.3(4) .
C1 N1 Ni1 Ni2 50.9(4) .
C5 N1 Ni1 Ni2 -135.4(3) .
C28 O12 Ni2 O4 -179.8(5) .
Ni3 O12 Ni2 O4 46.4(8) .
Ni4 O12 Ni2 O4 -46.5(8) .
C28 O12 Ni2 O6 -138.5(3) .
Ni3 O12 Ni2 O6 87.47(13) .
Ni4 O12 Ni2 O6 -5.40(11) .
C28 O12 Ni2 O2 -51.8(3) .
Ni3 O12 Ni2 O2 174.22(13) .
Ni4 O12 Ni2 O2 81.35(13) .
C28 O12 Ni2 O5 134.0(3) .
Ni3 O12 Ni2 O5 -0.01(11) .
Ni4 O12 Ni2 O5 -92.88(13) .
C28 O12 Ni2 N2 34.3(3) .
Ni3 O12 Ni2 N2 -99.67(14) .
Ni4 O12 Ni2 N2 167.46(14) .
C28 O12 Ni2 Ni1 177.9(3) .
Ni3 O12 Ni2 Ni1 43.91(10) .
Ni4 O12 Ni2 Ni1 -48.96(9) .
C19 O4 Ni2 O12 -4.1(10) .
C19 O4 Ni2 O6 -44.5(4) .
C19 O4 Ni2 O2 -131.5(4) .
C19 O4 Ni2 O5 41.4(4) .
C19 O4 Ni2 N2 142.3(4) .
C19 O4 Ni2 Ni1 -1.6(4) .
C22 O6 Ni2 O12 137.2(3) .
Ni4 O6 Ni2 O12 5.49(12) .
Ni1 O6 Ni2 O12 -97.72(12) .
C22 O6 Ni2 O4 -49.5(3) .
Ni4 O6 Ni2 O4 178.79(13) .
Ni1 O6 Ni2 O4 75.59(13) .
C22 O6 Ni2 O2 46.6(3) .
Ni4 O6 Ni2 O2 -85.18(13) .
Ni1 O6 Ni2 O2 171.62(13) .
C22 O6 Ni2 O5 -142.9(3) .
Ni4 O6 Ni2 O5 85.41(13) .
Ni1 O6 Ni2 O5 -17.79(12) .
C22 O6 Ni2 Ni1 -125.1(3) .
Ni4 O6 Ni2 Ni1 103.21(14) .
C16 O2 Ni2 O12 121.4(4) .
C16 O2 Ni2 O4 -66.7(4) .
C16 O2 Ni2 O6 -157.9(4) .
C16 O2 Ni2 O5 150.0(5) .
C16 O2 Ni2 N2 24.3(4) .
C16 O2 Ni2 Ni1 -150.2(3) .
C21 O5 Ni2 O12 -138.7(3) .
Ni1 O5 Ni2 O12 99.00(12) .
Ni3 O5 Ni2 O12 0.01(11) .
C21 O5 Ni2 O4 48.7(3) .
Ni1 O5 Ni2 O4 -73.61(13) .
Ni3 O5 Ni2 O4 -172.60(13) .
C21 O5 Ni2 O6 139.9(3) .
Ni1 O5 Ni2 O6 17.61(12) .
Ni3 O5 Ni2 O6 -81.38(12) .
C21 O5 Ni2 O2 -167.9(6) .
Ni1 O5 Ni2 O2 69.8(6) .
Ni3 O5 Ni2 O2 -29.2(6) .
C21 O5 Ni2 N2 -43.5(3) .
Ni1 O5 Ni2 N2 -165.75(13) .
Ni3 O5 Ni2 N2 95.26(14) .
C21 O5 Ni2 Ni1 122.3(3) .
Ni3 O5 Ni2 Ni1 -98.99(13) .
C10 N2 Ni2 O12 53.1(4) .
C14 N2 Ni2 O12 -123.7(4) .
C10 N2 Ni2 O4 -121.3(4) .
C14 N2 Ni2 O4 62.0(4) .
C10 N2 Ni2 O2 142.7(4) .
C14 N2 Ni2 O2 -34.0(4) .
C10 N2 Ni2 O5 -27.4(4) .
C14 N2 Ni2 O5 155.8(4) .
C10 N2 Ni2 Ni1 -44.2(5) .
C14 N2 Ni2 Ni1 139.0(3) .
O1 Ni1 Ni2 O12 96.74(16) .
O3 Ni1 Ni2 O12 -178.12(13) .
O6 Ni1 Ni2 O12 78.07(14) .
O5 Ni1 Ni2 O12 -76.20(15) .
O9 Ni1 Ni2 O12 2.32(11) .
N1 Ni1 Ni2 O12 -97.4(2) .
O1 Ni1 Ni2 O4 -82.81(17) .
O3 Ni1 Ni2 O4 2.33(14) .
O6 Ni1 Ni2 O4 -101.48(16) .
O5 Ni1 Ni2 O4 104.24(16) .
O9 Ni1 Ni2 O4 -177.24(13) .
N1 Ni1 Ni2 O4 83.1(2) .
O1 Ni1 Ni2 O6 18.67(18) .
O3 Ni1 Ni2 O6 103.81(15) .
O5 Ni1 Ni2 O6 -154.27(17) .
O9 Ni1 Ni2 O6 -75.76(14) .
N1 Ni1 Ni2 O6 -175.4(2) .
O1 Ni1 Ni2 O2 7.66(19) .
O3 Ni1 Ni2 O2 92.81(16) .
O6 Ni1 Ni2 O2 -11.00(17) .
O5 Ni1 Ni2 O2 -165.28(17) .
O9 Ni1 Ni2 O2 -86.76(15) .
N1 Ni1 Ni2 O2 173.6(2) .
O1 Ni1 Ni2 O5 172.94(19) .
O3 Ni1 Ni2 O5 -101.92(16) .
O6 Ni1 Ni2 O5 154.27(17) .
O9 Ni1 Ni2 O5 78.52(14) .
N1 Ni1 Ni2 O5 -21.2(2) .
O1 Ni1 Ni2 N2 -163.2(2) .
O3 Ni1 Ni2 N2 -78.1(2) .
O6 Ni1 Ni2 N2 178.1(2) .
O5 Ni1 Ni2 N2 23.8(2) .
O9 Ni1 Ni2 N2 102.4(2) .
N1 Ni1 Ni2 N2 2.7(3) .
C28 O12 Ni3 O9 140.6(3) .
Ni2 O12 Ni3 O9 -81.55(13) .
Ni4 O12 Ni3 O9 17.34(12) .
C28 O12 Ni3 O10 50.3(3) .
Ni2 O12 Ni3 O10 -171.86(13) .
Ni4 O12 Ni3 O10 -72.96(12) .
C28 O12 Ni3 O5 -137.8(3) .
Ni2 O12 Ni3 O5 0.01(11) .
Ni4 O12 Ni3 O5 98.91(12) .
C28 O12 Ni3 O7 -41.6(3) .
Ni2 O12 Ni3 O7 96.21(14) .
Ni4 O12 Ni3 O7 -164.90(12) .
C28 O12 Ni3 O8 -47.6(6) .
Ni2 O12 Ni3 O8 90.3(5) .
Ni4 O12 Ni3 O8 -170.8(4) .
C28 O12 Ni3 C23 -42.4(4) .
Ni2 O12 Ni3 C23 95.4(2) .
Ni4 O12 Ni3 C23 -165.68(17) .
C28 O12 Ni3 Ni4 123.3(3) .
Ni2 O12 Ni3 Ni4 -98.90(13) .
C25 O9 Ni3 O12 -143.3(3) .
Ni4 O9 Ni3 O12 -17.18(12) .
Ni1 O9 Ni3 O12 82.81(13) .
C25 O9 Ni3 O10 -50.7(3) .
Ni4 O9 Ni3 O10 75.42(12) .
Ni1 O9 Ni3 O10 175.41(13) .
C25 O9 Ni3 O5 136.2(3) .
Ni4 O9 Ni3 O5 -97.63(12) .
Ni1 O9 Ni3 O5 2.35(11) .
C25 O9 Ni3 O7 48.0(8) .
Ni4 O9 Ni3 O7 174.2(6) .
Ni1 O9 Ni3 O7 -85.8(7) .
C25 O9 Ni3 O8 38.9(3) .
Ni4 O9 Ni3 O8 165.09(12) .
Ni1 O9 Ni3 O8 -94.92(14) .
C25 O9 Ni3 C23 40.0(4) .
Ni4 O9 Ni3 C23 166.11(19) .
Ni1 O9 Ni3 C23 -93.9(2) .
C25 O9 Ni3 Ni4 -126.2(3) .
Ni1 O9 Ni3 Ni4 99.99(13) .
C26 O10 Ni3 O12 41.1(4) .
C26 O10 Ni3 O9 -47.0(4) .
C26 O10 Ni3 O5 -7.2(9) .
C26 O10 Ni3 O7 144.1(4) .
C26 O10 Ni3 O8 -154.2(4) .
C26 O10 Ni3 C23 174.8(4) .
C26 O10 Ni3 Ni4 -2.3(4) .
C21 O5 Ni3 O12 135.9(3) .
Ni1 O5 Ni3 O12 -91.89(13) .
Ni2 O5 Ni3 O12 -0.01(11) .
C21 O5 Ni3 O9 -134.6(3) .
Ni1 O5 Ni3 O9 -2.37(12) .
Ni2 O5 Ni3 O9 89.51(12) .
C21 O5 Ni3 O10 -175.0(6) .
Ni1 O5 Ni3 O10 -42.7(7) .
Ni2 O5 Ni3 O10 49.2(7) .
C21 O5 Ni3 O7 34.1(3) .
Ni1 O5 Ni3 O7 166.36(13) .
Ni2 O5 Ni3 O7 -101.76(13) .
C21 O5 Ni3 O8 -28.4(3) .
Ni1 O5 Ni3 O8 103.82(13) .
Ni2 O5 Ni3 O8 -164.30(12) .
C21 O5 Ni3 C23 3.0(3) .
Ni1 O5 Ni3 C23 135.28(15) .
Ni2 O5 Ni3 C23 -132.84(15) .
C21 O5 Ni3 Ni4 -179.7(3) .
Ni1 O5 Ni3 Ni4 -47.48(10) .
Ni2 O5 Ni3 Ni4 44.40(9) .
C23 O7 Ni3 O12 -178.9(3) .
C23 O7 Ni3 O9 -10.5(8) .
C23 O7 Ni3 O10 88.1(3) .
C23 O7 Ni3 O5 -97.1(3) .
C23 O7 Ni3 O8 -0.7(3) .
C23 O7 Ni3 Ni4 162.1(2) .
C23 O8 Ni3 O12 7.2(6) .
C23 O8 Ni3 O9 178.7(3) .
C23 O8 Ni3 O10 -91.0(3) .
C23 O8 Ni3 O5 94.9(3) .
C23 O8 Ni3 O7 0.7(3) .
C23 O8 Ni3 Ni4 -159.7(2) .
O7 C23 Ni3 O12 1.5(4) .
O8 C23 Ni3 O12 -177.3(2) .
O7 C23 Ni3 O9 177.0(2) .
O8 C23 Ni3 O9 -1.9(4) .
O7 C23 Ni3 O10 -92.3(3) .
O8 C23 Ni3 O10 88.9(3) .
O7 C23 Ni3 O5 88.1(3) .
O8 C23 Ni3 O5 -90.7(3) .
O8 C23 Ni3 O7 -178.8(5) .
O7 C23 Ni3 O8 178.8(5) .
O7 C23 Ni3 Ni4 -76.3(8) .
O8 C23 Ni3 Ni4 104.8(7) .
C22 O6 Ni4 O12 -136.5(3) .
Ni1 O6 Ni4 O12 88.39(13) .
Ni2 O6 Ni4 O12 -5.45(12) .
C22 O6 Ni4 O13 -48.7(3) .
Ni1 O6 Ni4 O13 176.21(13) .
Ni2 O6 Ni4 O13 82.37(12) .
C22 O6 Ni4 O9 136.2(3) .
Ni1 O6 Ni4 O9 1.10(11) .
Ni2 O6 Ni4 O9 -92.73(12) .
C22 O6 Ni4 O11 -176.2(6) .
Ni1 O6 Ni4 O11 48.7(7) .
Ni2 O6 Ni4 O11 -45.2(7) .
C22 O6 Ni4 O15 40.2(3) .
Ni1 O6 Ni4 O15 -94.90(13) .
Ni2 O6 Ni4 O15 171.26(11) .
C22 O6 Ni4 Ni3 180.0(3) .
Ni1 O6 Ni4 Ni3 44.87(10) .
Ni2 O6 Ni4 Ni3 -48.96(9) .
C28 O12 Ni4 O6 141.6(3) .
Ni3 O12 Ni4 O6 -96.60(12) .
Ni2 O12 Ni4 O6 5.47(12) .
C28 O12 Ni4 O13 51.5(3) .
Ni3 O12 Ni4 O13 173.26(12) .
Ni2 O12 Ni4 O13 -84.67(13) .
C28 O12 Ni4 O9 -138.8(3) .
Ni3 O12 Ni4 O9 -17.00(12) .
Ni2 O12 Ni4 O9 85.07(13) .
C28 O12 Ni4 O11 -45.1(3) .
Ni3 O12 Ni4 O11 76.70(12) .
Ni2 O12 Ni4 O11 178.76(13) .
C28 O12 Ni4 O15 -24.3(7) .
Ni3 O12 Ni4 O15 97.5(5) .
Ni2 O12 Ni4 O15 -160.4(5) .
C28 O12 Ni4 Ni3 -121.8(3) .
Ni2 O12 Ni4 Ni3 102.07(14) .
C29 O13 Ni4 O6 154.7(4) .
C29 O13 Ni4 O12 -124.1(4) .
C29 O13 Ni4 O9 178.2(5) .
C29 O13 Ni4 O11 -33.7(4) .
C29 O13 Ni4 O15 43.6(4) .
C29 O13 Ni4 Ni3 -117.9(3) .
C25 O9 Ni4 O6 -138.4(3) .
Ni3 O9 Ni4 O6 98.67(12) .
Ni1 O9 Ni4 O6 -1.07(11) .
C25 O9 Ni4 O12 139.7(3) .
Ni3 O9 Ni4 O12 16.83(12) .
Ni1 O9 Ni4 O12 -82.91(12) .
C25 O9 Ni4 O13 -162.4(5) .
Ni3 O9 Ni4 O13 74.7(6) .
Ni1 O9 Ni4 O13 -25.0(6) .
C25 O9 Ni4 O11 49.3(3) .
Ni3 O9 Ni4 O11 -73.55(12) .
Ni1 O9 Ni4 O11 -173.30(12) .
C25 O9 Ni4 O15 -28.6(3) .
Ni3 O9 Ni4 O15 -151.45(11) .
Ni1 O9 Ni4 O15 108.80(12) .
C25 O9 Ni4 Ni3 122.9(3) .
Ni1 O9 Ni4 Ni3 -99.74(13) .
C26 O11 Ni4 O6 -11.4(8) .
Ni5 O11 Ni4 O6 -170.8(6) .
C26 O11 Ni4 O12 -50.6(3) .
Ni5 O11 Ni4 O12 150.09(12) .
C26 O11 Ni4 O13 -138.4(3) .
Ni5 O11 Ni4 O13 62.22(13) .
C26 O11 Ni4 O9 35.2(3) .
Ni5 O11 Ni4 O9 -124.17(12) .
C26 O11 Ni4 O15 134.0(4) .
Ni5 O11 Ni4 O15 -25.32(11) .
C26 O11 Ni4 Ni3 -7.6(3) .
Ni5 O11 Ni4 Ni3 -166.90(11) .
C31 O15 Ni4 O6 38.6(4) .
Ni5 O15 Ni4 O6 -161.04(11) .
C31 O15 Ni4 O12 -156.4(5) .
Ni5 O15 Ni4 O12 4.0(6) .
C31 O15 Ni4 O13 128.0(4) .
Ni5 O15 Ni4 O13 -71.62(13) .
C31 O15 Ni4 O9 -43.3(4) .
Ni5 O15 Ni4 O9 117.10(12) .
C31 O15 Ni4 O11 -135.0(4) .
Ni5 O15 Ni4 O11 25.35(12) .
C31 O15 Ni4 Ni3 -72.2(4) .
Ni5 O15 Ni4 Ni3 88.15(13) .
O12 Ni3 Ni4 O6 79.16(14) .
O9 Ni3 Ni4 O6 -76.21(14) .
O10 Ni3 Ni4 O6 -176.79(12) .
O5 Ni3 Ni4 O6 2.30(11) .
O7 Ni3 Ni4 O6 105.8(2) .
O8 Ni3 Ni4 O6 -105.7(2) .
C23 Ni3 Ni4 O6 167.0(7) .
O9 Ni3 Ni4 O12 -155.36(17) .
O10 Ni3 Ni4 O12 104.05(15) .
O5 Ni3 Ni4 O12 -76.86(14) .
O7 Ni3 Ni4 O12 26.6(2) .
O8 Ni3 Ni4 O12 175.1(2) .
C23 Ni3 Ni4 O12 87.8(7) .
O12 Ni3 Ni4 O13 -8.98(16) .
O9 Ni3 Ni4 O13 -164.34(16) .
O10 Ni3 Ni4 O13 95.07(15) .
O5 Ni3 Ni4 O13 -85.83(14) .
O7 Ni3 Ni4 O13 17.6(2) .
O8 Ni3 Ni4 O13 166.1(2) .
C23 Ni3 Ni4 O13 78.9(7) .
O12 Ni3 Ni4 O9 155.36(17) .
O10 Ni3 Ni4 O9 -100.59(15) .
O5 Ni3 Ni4 O9 78.51(14) .
O7 Ni3 Ni4 O9 -178.0(2) .
O8 Ni3 Ni4 O9 -29.5(2) .
C23 Ni3 Ni4 O9 -116.8(7) .
O12 Ni3 Ni4 O11 -100.14(15) .
O9 Ni3 Ni4 O11 104.50(15) .
O10 Ni3 Ni4 O11 3.91(13) .
O5 Ni3 Ni4 O11 -176.99(12) .
O7 Ni3 Ni4 O11 -73.5(2) .
O8 Ni3 Ni4 O11 75.0(2) .
C23 Ni3 Ni4 O11 -12.3(7) .
O12 Ni3 Ni4 O15 -161.58(17) .
O9 Ni3 Ni4 O15 43.06(17) .
O10 Ni3 Ni4 O15 -57.53(15) .
O5 Ni3 Ni4 O15 121.56(14) .
O7 Ni3 Ni4 O15 -135.0(2) .
O8 Ni3 Ni4 O15 13.5(2) .
C23 Ni3 Ni4 O15 -73.7(7) .
C29 O14 Ni5 O15 149.2(4) 2_556
C29 O14 Ni5 O15 -30.8(4) .
C29 O14 Ni5 O11 -133.2(4) 2_556
C29 O14 Ni5 O11 46.8(4) .
C31 O15 Ni5 O14 -130.2(4) .
Ni4 O15 Ni5 O14 68.02(13) .
C31 O15 Ni5 O14 49.8(4) 2_556
Ni4 O15 Ni5 O14 -111.98(13) 2_556
C31 O15 Ni5 O11 -43.4(4) 2_556
Ni4 O15 Ni5 O11 154.87(12) 2_556
C31 O15 Ni5 O11 136.6(4) .
Ni4 O15 Ni5 O11 -25.13(12) .
C26 O11 Ni5 O14 138.5(4) .
Ni4 O11 Ni5 O14 -65.52(13) .
C26 O11 Ni5 O14 -41.5(4) 2_556
Ni4 O11 Ni5 O14 114.48(13) 2_556
C26 O11 Ni5 O15 49.5(4) 2_556
Ni4 O11 Ni5 O15 -154.45(12) 2_556
C26 O11 Ni5 O15 -130.5(4) .
Ni4 O11 Ni5 O15 25.55(12) .
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
1 0.000 -0.024 0.000 316.7 179.9
