#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:13:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180030 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/24/7032426.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_7032426
loop_
_publ_author_name
'Freund, Robert R. A.'
'Görls, Helmar'
'Langer, Jens'
_publ_section_title
;
 Nickelalactones with an allyl subunit - the effect of penta-coordination
 on structures and stability.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13988
_journal_page_last               14000
_journal_paper_doi               10.1039/c4dt01863j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C52 H96 Ni P4'
_chemical_formula_sum            'C52 H96 Ni P4'
_chemical_formula_weight         903.88
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 103.144(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2538(3)
_cell_length_b                   9.9914(2)
_cell_length_c                   21.0848(3)
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.63
_cell_volume                     2718.98(9)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6212
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.054
_refine_diff_density_max         2.156
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0640
_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)+(0.0928P)²+4.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                5382
_reflns_number_total             6212
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031734
_cod_data_source_file            c4dt01863j2.cif
_cod_data_source_block           FO5218
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7032426
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {6d24c546-0e02-45d9-bdc2-408f9948e4c4}
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ni1 Ni 0.2500 0.11593(5) 0.2500 0.02085(15) Uani 1 2 d S
P1 P 0.28986(6) 0.26949(7) 0.32494(3) 0.02352(18) Uani 1 1 d .
P2 P 0.13465(5) -0.03721(7) 0.25695(4) 0.02580(18) Uani 1 1 d .
C1 C 0.2894(3) 0.4324(3) 0.28297(14) 0.0355(7) Uani 1 1 d .
H1A H 0.2718 0.5045 0.3108 0.043 Uiso 1 1 calc R
H1B H 0.3595 0.4507 0.2760 0.043 Uiso 1 1 calc R
C2 C 0.4198(3) 0.2771(4) 0.38364(19) 0.0509(10) Uani 1 1 d .
H2A H 0.4660 0.2292 0.3597 0.061 Uiso 1 1 calc R
C3 C 0.4239(3) 0.1875(4) 0.44320(16) 0.0390(7) Uani 1 1 d .
H3A H 0.3753 0.2233 0.4684 0.047 Uiso 1 1 calc R
H3B H 0.4001 0.0967 0.4281 0.047 Uiso 1 1 calc R
C4 C 0.5315(4) 0.1771(7) 0.4881(3) 0.0808(17) Uani 1 1 d .
H4A H 0.5249 0.1355 0.5296 0.097 Uiso 1 1 calc R
H4B H 0.5744 0.1169 0.4678 0.097 Uiso 1 1 calc R
C5 C 0.5831(4) 0.3002(6) 0.5019(3) 0.0864(19) Uani 1 1 d .
H5A H 0.6554 0.2829 0.5257 0.104 Uiso 1 1 calc R
H5B H 0.5491 0.3525 0.5311 0.104 Uiso 1 1 calc R
C6 C 0.5849(3) 0.3843(4) 0.4418(3) 0.0618(12) Uani 1 1 d .
H6A H 0.6169 0.4724 0.4553 0.074 Uiso 1 1 calc R
H6B H 0.6269 0.3388 0.4150 0.074 Uiso 1 1 calc R
C7 C 0.4748(3) 0.4040(4) 0.4020(2) 0.0544(10) Uani 1 1 d .
H7A H 0.4357 0.4581 0.4277 0.065 Uiso 1 1 calc R
H7B H 0.4770 0.4547 0.3620 0.065 Uiso 1 1 calc R
C8 C 0.1968(2) 0.2990(3) 0.37810(14) 0.0294(6) Uani 1 1 d .
H8A H 0.1968 0.2143 0.4034 0.035 Uiso 1 1 calc R
C9 C 0.2175(3) 0.4109(4) 0.42902(16) 0.0395(7) Uani 1 1 d .
H9A H 0.2885 0.4017 0.4563 0.047 Uiso 1 1 calc R
H9B H 0.2124 0.4988 0.4068 0.047 Uiso 1 1 calc R
C10 C 0.1398(4) 0.4051(4) 0.47208(19) 0.0511(10) Uani 1 1 d .
H10A H 0.1499 0.3209 0.4975 0.061 Uiso 1 1 calc R
H10B H 0.1527 0.4807 0.5032 0.061 Uiso 1 1 calc R
C11 C 0.0296(3) 0.4117(4) 0.4330(2) 0.0484(9) Uani 1 1 d .
H11A H 0.0163 0.5012 0.4127 0.058 Uiso 1 1 calc R
H11B H -0.0182 0.3994 0.4624 0.058 Uiso 1 1 calc R
C12 C 0.0078(3) 0.3039(4) 0.3797(2) 0.0449(9) Uani 1 1 d .
H12A H 0.0117 0.2141 0.4000 0.054 Uiso 1 1 calc R
H12B H -0.0630 0.3159 0.3523 0.054 Uiso 1 1 calc R
C13 C 0.0867(2) 0.3137(3) 0.33720(16) 0.0344(7) Uani 1 1 d .
H13A H 0.0728 0.2425 0.3037 0.041 Uiso 1 1 calc R
H13B H 0.0794 0.4013 0.3147 0.041 Uiso 1 1 calc R
C14 C 0.1911(3) -0.1999(3) 0.23861(19) 0.0386(8) Uani 1 1 d .
H14A H 0.1621 -0.2732 0.2605 0.046 Uiso 1 1 calc R
H14B H 0.1717 -0.2165 0.1911 0.046 Uiso 1 1 calc R
C15 C 0.1036(2) -0.0667(3) 0.33829(15) 0.0279(6) Uani 1 1 d .
H15A H 0.0674 0.0163 0.3477 0.033 Uiso 1 1 calc R
C16 C 0.0322(3) -0.1833(3) 0.34757(17) 0.0369(7) Uani 1 1 d .
H16A H -0.0337 -0.1776 0.3143 0.044 Uiso 1 1 calc R
H16B H 0.0659 -0.2694 0.3417 0.044 Uiso 1 1 calc R
C17 C 0.0098(3) -0.1784(4) 0.41578(19) 0.0428(8) Uani 1 1 d .
H17A H -0.0307 -0.0967 0.4196 0.051 Uiso 1 1 calc R
H17B H -0.0330 -0.2568 0.4215 0.051 Uiso 1 1 calc R
C18 C 0.1082(3) -0.1783(4) 0.46956(18) 0.0445(8) Uani 1 1 d .
H18A H 0.1439 -0.2654 0.4699 0.053 Uiso 1 1 calc R
H18B H 0.0900 -0.1668 0.5122 0.053 Uiso 1 1 calc R
C19 C 0.1809(3) -0.0660(4) 0.45956(17) 0.0411(8) Uani 1 1 d .
H19A H 0.1487 0.0216 0.4648 0.049 Uiso 1 1 calc R
H19B H 0.2466 -0.0725 0.4930 0.049 Uiso 1 1 calc R
C20 C 0.2034(2) -0.0744(3) 0.39207(16) 0.0334(7) Uani 1 1 d .
H20A H 0.2395 -0.1597 0.3880 0.040 Uiso 1 1 calc R
H20B H 0.2501 -0.0002 0.3865 0.040 Uiso 1 1 calc R
C21 C 0.0034(3) -0.0432(3) 0.19839(18) 0.0382(7) Uani 1 1 d .
H21A H 0.0140 0.0027 0.1583 0.046 Uiso 1 1 calc R
C22 C -0.0754(2) 0.0447(4) 0.22216(18) 0.0394(7) Uani 1 1 d .
H22A H -0.0454 0.1347 0.2333 0.047 Uiso 1 1 calc R
H22B H -0.0902 0.0051 0.2621 0.047 Uiso 1 1 calc R
C23 C -0.1774(3) 0.0579(5) 0.1699(2) 0.0580(11) Uani 1 1 d .
H23A H -0.2281 0.1091 0.1882 0.070 Uiso 1 1 calc R
H23B H -0.1641 0.1088 0.1323 0.070 Uiso 1 1 calc R
C24 C -0.2228(3) -0.0760(5) 0.1468(2) 0.0624(12) Uani 1 1 d .
H24A H -0.2856 -0.0632 0.1115 0.075 Uiso 1 1 calc R
H24B H -0.2434 -0.1233 0.1831 0.075 Uiso 1 1 calc R
C25 C -0.1446(3) -0.1597(5) 0.1219(2) 0.0605(12) Uani 1 1 d .
H25A H -0.1284 -0.1155 0.0834 0.073 Uiso 1 1 calc R
H25B H -0.1750 -0.2485 0.1081 0.073 Uiso 1 1 calc R
C26 C -0.0443(3) -0.1782(4) 0.1744(2) 0.0493(9) Uani 1 1 d .
H26A H -0.0596 -0.2288 0.2115 0.059 Uiso 1 1 calc R
H26B H 0.0058 -0.2308 0.1563 0.059 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 0.0033 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'
P P 0.1023 0.0942 '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
P1 Ni1 P1 90.51(4) . 2
P1 Ni1 P2 120.06(3) . .
P1 Ni1 P2 118.83(3) 2 .
P1 Ni1 P2 118.83(3) . 2
P1 Ni1 P2 120.06(3) 2 2
P2 Ni1 P2 91.43(4) . 2
C1 P1 C8 102.54(15) . .
C1 P1 C2 100.49(16) . .
C8 P1 C2 103.26(17) . .
C1 P1 Ni1 107.35(10) . .
C8 P1 Ni1 117.49(10) . .
C2 P1 Ni1 122.72(16) . .
C14 P2 C15 103.57(15) . .
C14 P2 C21 100.95(16) . .
C15 P2 C21 103.37(14) . .
C14 P2 Ni1 105.99(10) . .
C15 P2 Ni1 118.19(10) . .
C21 P2 Ni1 122.04(11) . .
C1 C1 P1 111.09(15) 2 .
C1 C1 H1A 109.4 2 .
P1 C1 H1A 109.4 . .
C1 C1 H1B 109.4 2 .
P1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C7 C2 C3 111.4(3) . .
C7 C2 P1 122.3(3) . .
C3 C2 P1 111.9(2) . .
C7 C2 H2A 102.9 . .
C3 C2 H2A 102.9 . .
P1 C2 H2A 102.9 . .
C4 C3 C2 113.8(3) . .
C4 C3 H3A 108.8 . .
C2 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
C2 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C5 C4 C3 114.2(5) . .
C5 C4 H4A 108.7 . .
C3 C4 H4A 108.7 . .
C5 C4 H4B 108.7 . .
C3 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
C4 C5 C6 114.2(5) . .
C4 C5 H5A 108.7 . .
C6 C5 H5A 108.7 . .
C4 C5 H5B 108.7 . .
C6 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C7 C6 C5 109.6(4) . .
C7 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
C7 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
C2 C7 C6 112.9(4) . .
C2 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
C2 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C13 C8 C9 108.8(3) . .
C13 C8 P1 110.7(2) . .
C9 C8 P1 119.9(2) . .
C13 C8 H8A 105.4 . .
C9 C8 H8A 105.4 . .
P1 C8 H8A 105.4 . .
C10 C9 C8 110.7(3) . .
C10 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C11 C10 C9 112.1(3) . .
C11 C10 H10A 109.2 . .
C9 C10 H10A 109.2 . .
C11 C10 H10B 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C10 C11 C12 111.5(3) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C13 C12 C11 110.2(3) . .
C13 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C8 C13 C12 111.0(3) . .
C8 C13 H13A 109.4 . .
C12 C13 H13A 109.4 . .
C8 C13 H13B 109.4 . .
C12 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C14 C14 P2 111.39(17) 2 .
C14 C14 H14A 109.4 2 .
P2 C14 H14A 109.4 . .
C14 C14 H14B 109.4 2 .
P2 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C20 C15 C16 108.6(2) . .
C20 C15 P2 110.56(19) . .
C16 C15 P2 120.2(2) . .
C20 C15 H15A 105.4 . .
C16 C15 H15A 105.4 . .
P2 C15 H15A 105.4 . .
C17 C16 C15 110.5(3) . .
C17 C16 H16A 109.5 . .
C15 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C18 C17 C16 112.5(3) . .
C18 C17 H17A 109.1 . .
C16 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C17 C18 C19 111.0(3) . .
C17 C18 H18A 109.4 . .
C19 C18 H18A 109.4 . .
C17 C18 H18B 109.4 . .
C19 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C20 C19 C18 110.7(3) . .
C20 C19 H19A 109.5 . .
C18 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C19 C20 C15 111.6(3) . .
C19 C20 H20A 109.3 . .
C15 C20 H20A 109.3 . .
C19 C20 H20B 109.3 . .
C15 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C26 C21 C22 110.7(3) . .
C26 C21 P2 119.6(3) . .
C22 C21 P2 111.2(2) . .
C26 C21 H21A 104.6 . .
C22 C21 H21A 104.6 . .
P2 C21 H21A 104.6 . .
C21 C22 C23 111.5(3) . .
C21 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
C21 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 112.1(4) . .
C24 C23 H23A 109.2 . .
C22 C23 H23A 109.2 . .
C24 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C23 C24 C25 110.4(4) . .
C23 C24 H24A 109.6 . .
C25 C24 H24A 109.6 . .
C23 C24 H24B 109.6 . .
C25 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
C24 C25 C26 111.4(3) . .
C24 C25 H25A 109.3 . .
C26 C25 H25A 109.3 . .
C24 C25 H25B 109.3 . .
C26 C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
C21 C26 C25 111.0(4) . .
C21 C26 H26A 109.4 . .
C25 C26 H26A 109.4 . .
C21 C26 H26B 109.4 . .
C25 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P1 2.1795(8) .
Ni1 P1 2.1796(8) 2
Ni1 P2 2.1913(8) .
Ni1 P2 2.1913(8) 2
P1 C1 1.852(3) .
P1 C8 1.869(3) .
P1 C2 1.880(4) .
P2 C14 1.866(3) .
P2 C15 1.876(3) .
P2 C21 1.892(3) .
C1 C1 1.537(6) 2
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.470(6) .
C2 C3 1.533(5) .
C2 H2A 1.0000 .
C3 C4 1.525(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.406(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.525(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.522(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.524(5) .
C8 C9 1.531(4) .
C8 H8A 1.0000 .
C9 C10 1.521(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.507(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.537(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.526(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C14 1.525(7) 2
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.537(4) .
C15 C16 1.541(4) .
C15 H15A 1.0000 .
C16 C17 1.534(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.522(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.524(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.521(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.526(5) .
C21 C22 1.533(5) .
C21 H21A 1.0000 .
C22 C23 1.543(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.502(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.516(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.535(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
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 0.250 0.500 0.750 161 20 ' '
2 0.750 0.500 0.250 161 20 ' '
