#------------------------------------------------------------------------------
#$Date: 2024-02-02 10:58:29 +0200 (Fri, 02 Feb 2024) $
#$Revision: 289268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/73/4347384.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_4347384
loop_
_publ_author_name
'Escuer, Albert'
'Mayans, Júlia'
'Font-Bardia, Mercè'
_publ_section_title
;
 Linked Nickel Metallacrowns from a Phosphonate/2-Pyridyloximate Blend of
 Ligands: Structure and Magnetic Properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3161
_journal_page_last               3168
_journal_paper_doi               10.1021/acs.inorgchem.6b00103
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C102 H97.5 N12 Na2 Ni8 O33 P3'
_chemical_formula_weight         2627.98
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.6908(8)
_cell_length_b                   18.6908(8)
_cell_length_c                   22.3049(9)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.52
_cell_volume                     6748.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50846
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         2.218
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       prism
_exptl_crystal_F_000             2697
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 1835 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0654P)²+3.5000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4374
_reflns_number_total             4742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00103_si_001.cif
_cod_data_source_block           mo_i06sb21_0m_a_a_sq_d
_cod_depositor_comments
;

2024-02-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C204 H195 N24 Na4 Ni16 O66 P6'
_cod_original_formula_weight         5255.97
_cod_original_formula_units_Z            1
_cod_original_cell_volume        6748.2(6)
_cod_database_code               4347384
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.6667 0.3333 0.31058(4) 0.0202(2) Uani 1 3 d S TU P
Ni2 Ni 0.49421(4) 0.28396(4) 0.38793(2) 0.02749(17) Uani 1 1 d . U .
P1 P 0.48932(10) 0.30003(11) 0.2500 0.0252(3) Uani 1 2 d S TU P
Na1 Na 0.6667 0.3333 0.45507(16) 0.0380(8) Uani 1 3 d S TU P
O1 O 0.66842(18) 0.41997(19) 0.36488(15) 0.0250(7) Uani 1 1 d . U .
O2 O 0.5272(2) 0.2782(2) 0.48134(15) 0.0357(8) Uani 1 1 d . U .
O3 O 0.4167(2) 0.1790(2) 0.43851(17) 0.0407(9) Uani 1 1 d . U .
O4 O 0.5820(3) 0.3311(3) 0.2500 0.0230(9) Uani 1 2 d S TU P
O5 O 0.4461(2) 0.2511(2) 0.30626(14) 0.0308(7) Uani 1 1 d . U .
N1 N 0.4370(3) 0.3545(3) 0.40686(19) 0.0357(9) Uani 1 1 d . U .
N2 N 0.5911(2) 0.4023(3) 0.37945(16) 0.0252(7) Uani 1 1 d . U .
C1 C 0.3567(4) 0.3292(4) 0.4147(3) 0.0459(14) Uani 1 1 d . U .
C2 C 0.3324(4) 0.3877(5) 0.4274(3) 0.0536(16) Uani 1 1 d . U .
H2 H 0.2755 0.3700 0.4326 0.064 Uiso 1 1 calc R U .
C3 C 0.3888(5) 0.4687(5) 0.4323(3) 0.0555(16) Uani 1 1 d . U .
H3 H 0.3718 0.5072 0.4427 0.067 Uiso 1 1 calc R U .
C4 C 0.4705(4) 0.4951(4) 0.4221(3) 0.0457(14) Uani 1 1 d . U .
H4 H 0.5109 0.5521 0.4239 0.055 Uiso 1 1 calc R U .
C5 C 0.4925(3) 0.4359(4) 0.4092(2) 0.0353(11) Uani 1 1 d . U .
C6 C 0.5783(3) 0.4599(3) 0.39542(19) 0.0295(10) Uani 1 1 d . U .
H6 H 0.6218 0.5156 0.3983 0.035 Uiso 1 1 calc R U .
C7 C 0.2954(4) 0.2404(5) 0.4079(4) 0.0644(19) Uani 1 1 d . U .
H7A H 0.2404 0.2337 0.4018 0.097 Uiso 1 1 calc R U .
H7B H 0.2951 0.2106 0.4441 0.097 Uiso 1 1 calc R U .
H7C H 0.3100 0.2182 0.3732 0.097 Uiso 1 1 calc R U .
C8 C 0.4323(4) 0.1660(4) 0.5426(3) 0.0510(15) Uani 1 1 d . U .
C9 C 0.4776(6) 0.1987(6) 0.5937(3) 0.068(2) Uani 1 1 d . U .
H9 H 0.5297 0.2480 0.5922 0.081 Uiso 1 1 calc R U .
C8W C 0.4616(3) 0.2105(3) 0.4844(2) 0.0357(11) Uani 1 1 d . U .
C10 C 0.4453(8) 0.1577(9) 0.6490(4) 0.105(3) Uani 1 1 d . U .
H10 H 0.4750 0.1802 0.6851 0.127 Uiso 1 1 calc R U .
C11 C 0.3715(8) 0.0861(9) 0.6500(5) 0.131(5) Uani 1 1 d . U .
H11 H 0.3496 0.0589 0.6871 0.158 Uiso 1 1 calc R U .
C12 C 0.3290(8) 0.0532(9) 0.5984(5) 0.139(5) Uani 1 1 d . U .
H12 H 0.2782 0.0024 0.5994 0.167 Uiso 1 1 calc R U .
C13 C 0.3593(6) 0.0933(6) 0.5446(4) 0.096(3) Uani 1 1 d . U .
H13 H 0.3291 0.0702 0.5087 0.115 Uiso 1 1 calc R U .
C14 C 0.4795(5) 0.3918(5) 0.2500 0.0328(15) Uani 1 2 d S TU P
C15 C 0.5460(6) 0.4695(6) 0.2500 0.0464(18) Uani 1 2 d S TU P
H15 H 0.6004 0.4775 0.2500 0.056 Uiso 1 2 calc R U P
C16 C 0.5337(9) 0.5381(7) 0.2500 0.076(3) Uani 1 2 d S TU P
H16 H 0.5801 0.5924 0.2500 0.092 Uiso 1 2 calc R U P
C17 C 0.4566(10) 0.5275(9) 0.2500 0.080(3) Uani 1 2 d S TU P
H17 H 0.4494 0.5743 0.2500 0.096 Uiso 1 2 calc R U P
C18 C 0.3896(9) 0.4508(9) 0.2500 0.075(3) Uani 1 2 d S TU P
H18 H 0.3355 0.4436 0.2500 0.090 Uiso 1 2 calc R U P
C19 C 0.4010(6) 0.3817(6) 0.2500 0.051(2) Uani 1 2 d S TU P
H19 H 0.3543 0.3276 0.2500 0.061 Uiso 1 2 calc R U P
O1W O 0.7870(8) 0.6930(8) 0.2918(7) 0.103(5) Uani 0.5 1 d . . P
O2W O 0.8901(12) 0.8411(11) 0.3487(11) 0.064(5) Uani 0.25 1 d . . P
O3W O 0.149(3) 0.225(2) 0.2728(15) 0.168(17) Uani 0.25 1 d . . P
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O1 Ni1 O1 87.42(14) . 3_665
O1 Ni1 O1 87.41(14) . 2_655
O1 Ni1 O1 87.42(14) 3_665 2_655
O1 Ni1 O4 175.81(14) . 2_655
O1 Ni1 O4 94.12(13) 3_665 2_655
O1 Ni1 O4 96.55(14) 2_655 2_655
O1 Ni1 O4 94.12(13) . 3_665
O1 Ni1 O4 96.55(14) 3_665 3_665
O1 Ni1 O4 175.80(14) 2_655 3_665
O4 Ni1 O4 81.84(12) 2_655 3_665
O1 Ni1 O4 96.55(13) . .
O1 Ni1 O4 175.80(14) 3_665 .
O1 Ni1 O4 94.12(13) 2_655 .
O4 Ni1 O4 81.83(12) 2_655 .
O4 Ni1 O4 81.84(12) 3_665 .
O1 Ni1 Ni1 127.07(10) . 4
O1 Ni1 Ni1 127.07(10) 3_665 4
O1 Ni1 Ni1 127.07(10) 2_655 4
O4 Ni1 Ni1 49.14(8) 2_655 4
O4 Ni1 Ni1 49.14(8) 3_665 4
O4 Ni1 Ni1 49.14(8) . 4
O1 Ni1 Na1 52.93(10) . .
O1 Ni1 Na1 52.93(10) 3_665 .
O1 Ni1 Na1 52.93(10) 2_655 .
O4 Ni1 Na1 130.86(8) 2_655 .
O4 Ni1 Na1 130.86(8) 3_665 .
O4 Ni1 Na1 130.86(8) . .
Ni1 Ni1 Na1 180.0 4 .
O5 Ni2 N2 105.52(14) . .
O5 Ni2 O1 88.66(14) . 2_655
N2 Ni2 O1 85.16(13) . 2_655
O5 Ni2 O3 102.15(15) . .
N2 Ni2 O3 152.31(15) . .
O1 Ni2 O3 96.71(14) 2_655 .
O5 Ni2 N1 94.82(16) . .
N2 Ni2 N1 78.17(17) . .
O1 Ni2 N1 163.31(16) 2_655 .
O3 Ni2 N1 98.50(16) . .
O5 Ni2 O2 162.05(14) . .
N2 Ni2 O2 91.28(14) . .
O1 Ni2 O2 86.48(13) 2_655 .
O3 Ni2 O2 61.39(14) . .
N1 Ni2 O2 94.78(15) . .
O5 Ni2 C8W 132.98(17) . .
N2 Ni2 C8W 121.45(17) . .
O1 Ni2 C8W 93.04(14) 2_655 .
O3 Ni2 C8W 31.00(17) . .
N1 Ni2 C8W 96.44(16) . .
O2 Ni2 C8W 30.44(17) . .
O5 Ni2 Na1 137.97(11) . .
N2 Ni2 Na1 61.28(11) . .
O1 Ni2 Na1 52.45(10) 2_655 .
O3 Ni2 Na1 98.14(12) . .
N1 Ni2 Na1 118.12(13) . .
O2 Ni2 Na1 46.40(11) . .
C8W Ni2 Na1 71.83(14) . .
O5 P1 O5 110.8(3) . 4
O5 P1 O4 112.82(16) . .
O5 P1 O4 112.82(16) 4 .
O5 P1 C14 107.1(2) . .
O5 P1 C14 107.1(2) 4 .
O4 P1 C14 105.8(3) . .
O2 Na1 O2 113.99(10) 2_655 3_665
O2 Na1 O2 113.99(10) 2_655 .
O2 Na1 O2 113.99(10) 3_665 .
O2 Na1 O1 138.25(16) 2_655 .
O2 Na1 O1 72.91(12) 3_665 .
O2 Na1 O1 97.67(12) . .
O2 Na1 O1 72.91(12) 2_655 3_665
O2 Na1 O1 97.67(12) 3_665 3_665
O2 Na1 O1 138.25(16) . 3_665
O1 Na1 O1 65.33(14) . 3_665
O2 Na1 O1 97.67(12) 2_655 2_655
O2 Na1 O1 138.25(16) 3_665 2_655
O2 Na1 O1 72.91(12) . 2_655
O1 Na1 O1 65.33(14) . 2_655
O1 Na1 O1 65.33(14) 3_665 2_655
O2 Na1 N2 69.99(12) 2_655 2_655
O2 Na1 N2 157.38(17) 3_665 2_655
O2 Na1 N2 81.77(12) . 2_655
O1 Na1 N2 89.51(14) . 2_655
O1 Na1 N2 61.34(12) 3_665 2_655
O1 Na1 N2 27.93(10) 2_655 2_655
O2 Na1 N2 81.77(13) 2_655 3_665
O2 Na1 N2 69.99(12) 3_665 3_665
O2 Na1 N2 157.38(17) . 3_665
O1 Na1 N2 61.34(12) . 3_665
O1 Na1 N2 27.93(10) 3_665 3_665
O1 Na1 N2 89.51(14) 2_655 3_665
N2 Na1 N2 89.27(13) 2_655 3_665
O2 Na1 N2 157.38(17) 2_655 .
O2 Na1 N2 81.77(12) 3_665 .
O2 Na1 N2 69.99(12) . .
O1 Na1 N2 27.93(10) . .
O1 Na1 N2 89.51(14) 3_665 .
O1 Na1 N2 61.34(12) 2_655 .
N2 Na1 N2 89.27(13) 2_655 .
N2 Na1 N2 89.27(13) 3_665 .
O2 Na1 Ni1 104.45(12) 2_655 .
O2 Na1 Ni1 104.45(12) 3_665 .
O2 Na1 Ni1 104.45(12) . .
O1 Na1 Ni1 38.55(9) . .
O1 Na1 Ni1 38.55(9) 3_665 .
O1 Na1 Ni1 38.55(9) 2_655 .
N2 Na1 Ni1 54.22(9) 2_655 .
N2 Na1 Ni1 54.22(9) 3_665 .
N2 Na1 Ni1 54.22(9) . .
O2 Na1 Ni2 129.18(9) 2_655 .
O2 Na1 Ni2 116.83(9) 3_665 .
O2 Na1 Ni2 42.51(9) . .
O1 Na1 Ni2 61.04(8) . .
O1 Na1 Ni2 99.61(13) 3_665 .
O1 Na1 Ni2 39.95(7) 2_655 .
N2 Na1 Ni2 63.15(9) 2_655 .
N2 Na1 Ni2 115.07(13) 3_665 .
N2 Na1 Ni2 38.54(9) . .
Ni1 Na1 Ni2 62.49(6) . .
O2 Na1 Ni2 42.51(9) 2_655 2_655
O2 Na1 Ni2 129.18(9) 3_665 2_655
O2 Na1 Ni2 116.83(9) . 2_655
O1 Na1 Ni2 99.61(13) . 2_655
O1 Na1 Ni2 39.95(7) 3_665 2_655
O1 Na1 Ni2 61.04(8) 2_655 2_655
N2 Na1 Ni2 38.54(9) 2_655 2_655
N2 Na1 Ni2 63.15(9) 3_665 2_655
N2 Na1 Ni2 115.07(13) . 2_655
Ni1 Na1 Ni2 62.49(6) . 2_655
Ni2 Na1 Ni2 100.36(7) . 2_655
N2 O1 Ni1 111.3(3) . .
N2 O1 Ni2 138.4(3) . 3_665
Ni1 O1 Ni2 110.00(14) . 3_665
N2 O1 Na1 89.0(2) . .
Ni1 O1 Na1 88.52(13) . .
Ni2 O1 Na1 87.60(11) 3_665 .
C8W O2 Ni2 86.8(3) . .
C8W O2 Na1 140.4(3) . .
Ni2 O2 Na1 91.09(15) . .
C8W O3 Ni2 90.7(3) . .
P1 O4 Ni1 136.01(12) . 4
P1 O4 Ni1 136.01(12) . .
Ni1 O4 Ni1 81.72(16) 4 .
P1 O5 Ni2 123.2(2) . .
C1 N1 C5 119.2(5) . .
C1 N1 Ni2 129.2(4) . .
C5 N1 Ni2 111.6(3) . .
C6 N2 O1 119.6(4) . .
C6 N2 Ni2 116.9(3) . .
O1 N2 Ni2 123.1(3) . .
C6 N2 Na1 124.0(3) . .
O1 N2 Na1 63.1(2) . .
Ni2 N2 Na1 80.19(12) . .
N1 C1 C2 119.4(6) . .
N1 C1 C7 119.0(6) . .
C2 C1 C7 121.5(6) . .
C3 C2 C1 121.0(6) . .
C2 C3 C4 119.8(6) . .
C3 C4 C5 117.9(6) . .
N1 C5 C4 122.7(5) . .
N1 C5 C6 116.4(4) . .
C4 C5 C6 120.9(5) . .
N2 C6 C5 116.2(5) . .
C13 C8 C9 120.4(7) . .
C13 C8 C8W 119.4(7) . .
C9 C8 C8W 120.2(7) . .
C8 C9 C10 118.8(10) . .
O2 C8W O3 120.9(5) . .
O2 C8W C8 121.0(5) . .
O3 C8W C8 118.1(5) . .
O2 C8W Ni2 62.8(3) . .
O3 C8W Ni2 58.3(3) . .
C8 C8W Ni2 173.1(4) . .
C11 C10 C9 119.7(11) . .
C10 C11 C12 120.5(10) . .
C11 C12 C13 120.2(12) . .
C8 C13 C12 120.4(11) . .
C15 C14 C19 119.2(8) . .
C15 C14 P1 122.6(6) . .
C19 C14 P1 118.2(7) . .
C14 C15 C16 119.5(10) . .
C17 C16 C15 120.8(11) . .
C18 C17 C16 120.6(10) . .
C17 C18 C19 119.1(11) . .
C14 C19 C18 120.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.009(3) .
Ni1 O1 2.009(3) 3_665
Ni1 O1 2.009(3) 2_655
Ni1 O4 2.065(3) 2_655
Ni1 O4 2.065(3) 3_665
Ni1 O4 2.065(3) .
Ni1 Ni1 2.7024(18) 4
Ni1 Na1 3.223(4) .
Ni2 O5 1.988(3) .
Ni2 N2 2.050(4) .
Ni2 O1 2.084(3) 2_655
Ni2 O3 2.092(4) .
Ni2 N1 2.115(4) .
Ni2 O2 2.191(4) .
Ni2 C8W 2.460(5) .
Ni2 Na1 3.2419(18) .
P1 O5 1.524(3) .
P1 O5 1.524(3) 4
P1 O4 1.527(4) .
P1 C14 1.814(7) .
Na1 O2 2.348(4) 2_655
Na1 O2 2.348(4) 3_665
Na1 O2 2.348(4) .
Na1 O1 2.572(4) .
Na1 O1 2.572(4) 3_665
Na1 O1 2.572(4) 2_655
Na1 N2 2.885(4) 2_655
Na1 N2 2.885(4) 3_665
Na1 N2 2.885(4) .
Na1 Ni2 3.2419(18) 2_655
O1 N2 1.352(5) .
O1 Ni2 2.084(3) 3_665
O2 C8W 1.248(7) .
O3 C8W 1.267(7) .
O4 Ni1 2.065(3) 4
N1 C1 1.340(7) .
N1 C5 1.348(8) .
N2 C6 1.266(6) .
C1 C2 1.407(9) .
C1 C7 1.479(10) .
C2 C3 1.348(11) .
C3 C4 1.368(9) .
C4 C5 1.390(8) .
C5 C6 1.465(7) .
C8 C13 1.362(12) .
C8 C9 1.368(11) .
C8 C8W 1.490(8) .
C9 C10 1.418(12) .
C10 C11 1.358(17) .
C11 C12 1.359(17) .
C12 C13 1.378(12) .
C14 C15 1.359(13) .
C14 C19 1.382(11) .
C15 C16 1.411(13) .
C16 C17 1.353(18) .
C17 C18 1.351(19) .
C18 C19 1.410(13) .
O3W O3W 1.02(7) 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 0.000 0.000 0.000 271 24 ' '
2 0.000 0.000 0.253 48 1 ' '
3 0.000 0.000 0.501 270 24 ' '
4 0.000 0.000 0.750 46 1 ' '
5 0.333 0.667 0.250 136 18 ' '
6 0.667 0.333 0.750 136 18 ' '
