#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/10/4121069.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_4121069
loop_
_publ_author_name
'Xiao-Ping Zhou'
'Yuan Wu'
'Dan Li'
_publ_section_title
;
 Polyhedral Metal-Imidazolate Cages: Control of Self-Assembly and Cage to
 Cage Transformation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16062
_journal_page_last               16065
_journal_paper_doi               10.1021/ja4092984
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2.8 H3.73 Br0.08 N1.4 Ni0.27 O0.06'
_chemical_formula_weight         80.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n 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                90.00
_cell_formula_units_Z            103
_cell_length_a                   17.2136(4)
_cell_length_b                   17.2136(4)
_cell_length_c                   32.7939(19)
_cell_measurement_temperature    293(2)
_cell_volume                     9717.1(6)
_computing_cell_refinement
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 25-02-2013 CrysAlis171 .NET)
(compiled Feb 25 10:27:04 2013)
;
_computing_data_collection
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 25-02-2013 CrysAlis171 .NET)
(compiled Feb 25 10:27:04 2013)
;
_computing_data_reduction
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 25-02-2013 CrysAlis171 .NET)
(compiled Feb 25 10:27:04 2013)
;
_computing_molecular_graphics    Olex-2
_computing_publication_material  Olex-2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15373
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 25-02-2013 CrysAlis171 .NET)
(compiled Feb 25 10:27:04 2013)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block-like
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.959
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0661
_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)+(0.1555P)²+1.2899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                5287
_reflns_number_total             5889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4092984_si_002_5.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C2.80 H3.73 Br0.08 N1.40 Ni0.27 O0.06'
_cod_database_code               4121069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, 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
Br1 Br 0.42841(13) 0.93689(14) 0.73238(10) 0.1555(9) Uani 1 1 d .
C1 C 0.2276(6) 0.8580(5) 0.8050(3) 0.077(3) Uani 1 1 d .
H1A H 0.2609 0.8898 0.7885 0.115 Uiso 1 1 calc R
H1B H 0.2211 0.8818 0.8313 0.115 Uiso 1 1 calc R
H1C H 0.1779 0.8529 0.7920 0.115 Uiso 1 1 calc R
C2 C 0.3262(5) 0.7670(4) 0.7914(3) 0.0543(18) Uani 1 1 d .
H2 H 0.3500 0.8025 0.7740 0.065 Uiso 1 1 calc R
C3 C 0.3597(4) 0.6926(4) 0.7986(2) 0.0488(16) Uani 1 1 d .
C4 C 0.4241(4) 0.6535(4) 0.7816(2) 0.0485(16) Uani 1 1 d .
C5 C 0.3693(4) 0.5824(4) 0.8290(2) 0.0461(16) Uani 1 1 d .
H5 H 0.3601 0.5416 0.8469 0.055 Uiso 1 1 calc R
C6 C 0.4770(5) 0.6790(6) 0.7487(3) 0.074(3) Uani 1 1 d .
H6A H 0.5266 0.6922 0.7601 0.111 Uiso 1 1 calc R
H6B H 0.4554 0.7237 0.7353 0.111 Uiso 1 1 calc R
H6C H 0.4833 0.6377 0.7293 0.111 Uiso 1 1 calc R
C7 C 0.1376(7) 0.6539(6) 0.7687(3) 0.083(3) Uani 1 1 d .
H7A H 0.1711 0.6262 0.7504 0.124 Uiso 1 1 calc R
H7B H 0.1447 0.7088 0.7651 0.124 Uiso 1 1 calc R
H7C H 0.0845 0.6406 0.7631 0.124 Uiso 1 1 calc R
C8 C 0.1313(5) 0.5677(5) 0.8236(2) 0.0550(18) Uani 1 1 d .
H8 H 0.1027 0.5342 0.8072 0.066 Uiso 1 1 calc R
C9 C 0.1493(4) 0.5483(4) 0.8654(2) 0.0455(15) Uani 1 1 d .
C10 C 0.1317(4) 0.4867(4) 0.8902(2) 0.0459(15) Uani 1 1 d .
C11 C 0.2088(4) 0.5671(4) 0.9212(2) 0.0414(15) Uani 1 1 d .
H11 H 0.2398 0.5894 0.9412 0.050 Uiso 1 1 calc R
C12 C 0.0519(5) 0.7620(7) 0.8642(4) 0.083(3) Uani 1 1 d .
H12A H 0.0282 0.8099 0.8726 0.125 Uiso 1 1 calc R
H12B H 0.0256 0.7192 0.8769 0.125 Uiso 1 1 calc R
H12C H 0.0484 0.7570 0.8351 0.125 Uiso 1 1 calc R
C13 C 0.1552(4) 0.8020(4) 0.9071(3) 0.0547(18) Uani 1 1 d .
H13 H 0.1198 0.8337 0.9207 0.066 Uiso 1 1 calc R
C14 C 0.2337(4) 0.7977(4) 0.9202(2) 0.0493(16) Uani 1 1 d .
C15 C 0.2766(4) 0.8329(4) 0.9503(2) 0.0493(16) Uani 1 1 d .
C16 C 0.3489(4) 0.7562(4) 0.9157(2) 0.0449(16) Uani 1 1 d .
H16 H 0.3925 0.7285 0.9072 0.054 Uiso 1 1 calc R
C17 C 0.2479(5) 0.8882(5) 0.9820(3) 0.070(2) Uani 1 1 d .
H17A H 0.2588 0.8677 1.0086 0.105 Uiso 1 1 calc R
H17B H 0.1929 0.8952 0.9789 0.105 Uiso 1 1 calc R
H17C H 0.2736 0.9373 0.9788 0.105 Uiso 1 1 calc R
C18 C 0.1477(4) 0.3880(5) 1.0621(3) 0.0554(18) Uani 1 1 d .
C19 C 0.0734(6) 0.4336(6) 1.0697(3) 0.070(3) Uani 1 1 d .
H19A H 0.0860 0.4871 1.0748 0.105 Uiso 1 1 calc R
H19B H 0.0470 0.4125 1.0929 0.105 Uiso 1 1 calc R
H19C H 0.0405 0.4302 1.0462 0.105 Uiso 1 1 calc R
C20 C 0.1846(4) 0.3386(4) 1.0880(2) 0.0501(17) Uani 1 1 d .
C21 C 0.1718(4) 0.3163(5) 1.1303(3) 0.058(2) Uani 1 1 d .
H21 H 0.1331 0.3391 1.1460 0.070 Uiso 1 1 calc R
C22 C 0.2050(7) 0.2377(8) 1.1863(3) 0.096(4) Uani 1 1 d .
H22A H 0.2543 0.2302 1.1993 0.145 Uiso 1 1 calc R
H22B H 0.1767 0.1896 1.1862 0.145 Uiso 1 1 calc R
H22C H 0.1758 0.2763 1.2009 0.145 Uiso 1 1 calc R
C23 C 0.2476(5) 0.3394(4) 1.0325(2) 0.0480(17) Uani 1 1 d .
H23 H 0.2853 0.3297 1.0129 0.058 Uiso 1 1 calc R
C24 C 0.1659(7) 0.1072(9) 1.0894(5) 0.108(4) Uani 1 1 d .
H24A H 0.1265 0.1419 1.0795 0.162 Uiso 1 1 calc R
H24B H 0.1640 0.1053 1.1186 0.162 Uiso 1 1 calc R
H24C H 0.1570 0.0561 1.0786 0.162 Uiso 1 1 calc R
C25 C 0.2751(5) 0.1047(5) 1.0458(3) 0.0587(19) Uani 1 1 d .
H25 H 0.2523 0.0642 1.0314 0.070 Uiso 1 1 calc R
C26 C 0.3497(4) 0.1353(4) 1.0340(2) 0.0448(15) Uani 1 1 d .
C27 C 0.4001(4) 0.1149(4) 1.0030(2) 0.0473(15) Uani 1 1 d .
C28 C 0.3925(5) 0.0540(5) 0.9719(3) 0.065(2) Uani 1 1 d .
H28A H 0.3607 0.0127 0.9823 0.098 Uiso 1 1 calc R
H28B H 0.4430 0.0340 0.9652 0.098 Uiso 1 1 calc R
H28C H 0.3689 0.0754 0.9479 0.098 Uiso 1 1 calc R
C29 C 0.4466(4) 0.2109(4) 1.0395(2) 0.0432(16) Uani 1 1 d .
H29 H 0.4799 0.2496 1.0488 0.052 Uiso 1 1 calc R
C30 C 0.3529(7) 0.0734(5) 1.1542(3) 0.077(3) Uani 1 1 d .
H30A H 0.3793 0.0440 1.1335 0.115 Uiso 1 1 calc R
H30B H 0.2983 0.0622 1.1532 0.115 Uiso 1 1 calc R
H30C H 0.3729 0.0595 1.1805 0.115 Uiso 1 1 calc R
C31 C 0.4169(5) 0.1923(4) 1.1669(2) 0.0531(18) Uani 1 1 d .
H31 H 0.4469 0.1669 1.1864 0.064 Uiso 1 1 calc R
C32 C 0.4287(4) 0.2753(4) 1.1585(2) 0.0523(17) Uani 1 1 d .
C33 C 0.4732(4) 0.3312(5) 1.1761(3) 0.0555(19) Uani 1 1 d .
C34 C 0.5268(6) 0.3243(6) 1.2107(3) 0.080(3) Uani 1 1 d .
H34A H 0.5781 0.3392 1.2022 0.120 Uiso 1 1 calc R
H34B H 0.5276 0.2714 1.2200 0.120 Uiso 1 1 calc R
H34C H 0.5099 0.3576 1.2324 0.120 Uiso 1 1 calc R
C35 C 0.4025(4) 0.3788(4) 1.1275(2) 0.0470(17) Uani 1 1 d .
H35 H 0.3816 0.4145 1.1092 0.056 Uiso 1 1 calc R
C36 C 0.0811(5) 0.4194(5) 0.8815(3) 0.0561(18) Uani 1 1 d .
H36A H 0.0533 0.4283 0.8566 0.084 Uiso 1 1 calc R
H36B H 0.0448 0.4127 0.9035 0.084 Uiso 1 1 calc R
H36C H 0.1123 0.3735 0.8789 0.084 Uiso 1 1 calc R
N1 N 0.2612(4) 0.7839(4) 0.8098(2) 0.0527(15) Uani 1 1 d .
N2 N 0.3261(3) 0.6471(3) 0.8276(2) 0.0459(13) Uani 1 1 d .
N3 N 0.4276(3) 0.5828(4) 0.80140(19) 0.0504(14) Uani 1 1 d .
N4 N 0.1562(4) 0.6331(4) 0.8099(2) 0.0528(16) Uani 1 1 d .
N5 N 0.1998(3) 0.5977(3) 0.8860(2) 0.0455(14) Uani 1 1 d .
N6 N 0.1697(3) 0.4999(3) 0.92714(17) 0.0402(12) Uani 1 1 d .
N7 N 0.1341(4) 0.7618(4) 0.8765(2) 0.0548(16) Uani 1 1 d .
N8 N 0.2829(3) 0.7492(3) 0.8990(2) 0.0436(13) Uani 1 1 d .
N9 N 0.3502(3) 0.8072(3) 0.94662(18) 0.0432(13) Uani 1 1 d .
N10 N 0.1870(3) 0.3870(3) 1.02629(19) 0.0462(13) Uani 1 1 d .
N11 N 0.2486(4) 0.3081(3) 1.0685(2) 0.0445(13) Uani 1 1 d .
N12 N 0.2170(4) 0.2634(4) 1.1449(2) 0.0589(18) Uani 1 1 d .
N13 N 0.2413(4) 0.1346(5) 1.0765(3) 0.0651(19) Uani 1 1 d .
N14 N 0.3789(4) 0.1958(3) 1.0562(2) 0.0515(15) Uani 1 1 d .
N15 N 0.4630(3) 0.1643(3) 1.00712(19) 0.0439(12) Uani 1 1 d .
N16 N 0.3652(4) 0.1556(3) 1.1472(2) 0.0514(15) Uani 1 1 d .
N17 N 0.3825(4) 0.3075(3) 1.1285(2) 0.0479(14) Uani 1 1 d .
N18 N 0.4578(4) 0.3982(3) 1.1562(2) 0.0515(14) Uani 1 1 d .
Ni1 Ni 0.22688(6) 0.69421(6) 0.85134(4) 0.0437(3) Uani 1 1 d .
Ni2 Ni 0.17428(6) 0.44337(5) 0.97682(4) 0.0434(3) Uani 1 1 d .
Ni3 Ni 0.30691(7) 0.22778(7) 1.10347(4) 0.0469(4) Uani 1 1 d .
Ni4 Ni 0.5000 0.5000 1.15901(9) 0.0522(6) Uani 1 4 d S
Ni5 Ni 0.5000 0.5000 0.79823(8) 0.0469(6) Uani 1 4 d S
O1 O 1.0000 0.0000 0.9036(9) 0.152(9) Uani 1 4 d S
O2 O 0.0000 0.0000 0.0536(5) 0.079(4) Uani 1 4 d S
O3 O 0.0000 0.0000 0.1578(8) 0.144(8) Uani 1 4 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 118.1(7) . .
N1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
N2 C3 C4 109.6(6) . .
N2 C3 C2 117.5(7) . .
C4 C3 C2 132.8(7) . .
N3 C4 C3 105.5(6) . .
N3 C4 C6 125.4(7) . .
C3 C4 C6 129.1(7) . .
N2 C5 N3 112.6(7) . .
N2 C5 H5 123.7 . .
N3 C5 H5 123.7 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N4 C7 H7A 109.5 . .
N4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N4 C8 C9 117.6(7) . .
N4 C8 H8 121.2 . .
C9 C8 H8 121.2 . .
C10 C9 N5 108.9(6) . .
C10 C9 C8 134.0(7) . .
N5 C9 C8 116.9(7) . .
C9 C10 N6 106.5(6) . .
C9 C10 C36 128.6(7) . .
N6 C10 C36 124.8(6) . .
N5 C11 N6 115.0(6) . .
N5 C11 H11 122.5 . .
N6 C11 H11 122.5 . .
N7 C12 H12A 109.5 . .
N7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N7 C13 C14 118.8(7) . .
N7 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
C15 C14 N8 107.4(6) . .
C15 C14 C13 134.9(7) . .
N8 C14 C13 117.6(7) . .
N9 C15 C14 107.2(7) . .
N9 C15 C17 125.7(7) . .
C14 C15 C17 127.1(7) . .
N8 C16 N9 113.8(6) . .
N8 C16 H16 123.1 . .
N9 C16 H16 123.1 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N10 C18 C20 107.4(7) . .
N10 C18 C19 124.6(7) . .
C20 C18 C19 127.9(8) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 N11 108.9(7) . .
C18 C20 C21 133.6(7) . .
N11 C20 C21 117.5(6) . .
N12 C21 C20 116.6(7) . .
N12 C21 H21 121.7 . .
C20 C21 H21 121.7 . .
N12 C22 H22A 109.5 . .
N12 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N12 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N11 C23 N10 113.7(6) . .
N11 C23 H23 123.1 . .
N10 C23 H23 123.1 . .
N13 C24 H24A 109.5 . .
N13 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N13 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N13 C25 C26 118.3(7) . .
N13 C25 H25 120.9 . .
C26 C25 H25 120.9 . .
N14 C26 C27 110.8(6) . .
N14 C26 C25 117.5(7) . .
C27 C26 C25 131.7(7) . .
C26 C27 N15 105.3(6) . .
C26 C27 C28 129.5(6) . .
N15 C27 C28 125.2(7) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N14 C29 N15 113.2(6) . .
N14 C29 H29 123.4 . .
N15 C29 H29 123.4 . .
N16 C30 H30A 109.5 . .
N16 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N16 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N16 C31 C32 119.1(7) . .
N16 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C33 C32 N17 110.0(7) . .
C33 C32 C31 133.5(7) . .
N17 C32 C31 116.4(7) . .
N18 C33 C32 106.8(7) . .
N18 C33 C34 124.5(8) . .
C32 C33 C34 128.6(7) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N17 C35 N18 113.7(6) . .
N17 C35 H35 123.1 . .
N18 C35 H35 123.1 . .
C10 C36 H36A 109.5 . .
C10 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C10 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C2 N1 C1 120.2(8) . .
C2 N1 Ni1 111.7(5) . .
C1 N1 Ni1 127.6(6) . .
C5 N2 C3 105.5(6) . .
C5 N2 Ni1 141.3(5) . .
C3 N2 Ni1 113.1(5) . .
C5 N3 C4 106.7(6) . .
C5 N3 Ni5 121.4(5) . .
C4 N3 Ni5 131.7(5) . .
C8 N4 C7 118.3(7) . .
C8 N4 Ni1 113.8(5) . .
C7 N4 Ni1 127.8(6) . .
C11 N5 C9 105.2(6) . .
C11 N5 Ni1 143.2(5) . .
C9 N5 Ni1 111.5(5) . .
C11 N6 C10 104.3(5) . .
C11 N6 Ni2 122.8(5) . .
C10 N6 Ni2 132.9(4) . .
C13 N7 C12 119.3(8) . .
C13 N7 Ni1 112.8(5) . .
C12 N7 Ni1 127.8(6) . .
C16 N8 C14 106.0(6) . .
C16 N8 Ni1 142.1(5) . .
C14 N8 Ni1 111.9(4) . .
C16 N9 C15 105.5(6) . .
C16 N9 Ni2 121.0(5) . 4_565
C15 N9 Ni2 133.4(5) . 4_565
C23 N10 C18 105.3(6) . .
C23 N10 Ni2 122.0(5) . .
C18 N10 Ni2 132.4(5) . .
C23 N11 C20 104.6(6) . .
C23 N11 Ni3 142.4(5) . .
C20 N11 Ni3 112.8(5) . .
C21 N12 C22 118.6(8) . .
C21 N12 Ni3 113.7(5) . .
C22 N12 Ni3 127.6(7) . .
C25 N13 C24 120.8(10) . .
C25 N13 Ni3 112.7(6) . .
C24 N13 Ni3 126.5(8) . .
C29 N14 C26 104.7(6) . .
C29 N14 Ni3 142.7(6) . .
C26 N14 Ni3 112.6(5) . .
C29 N15 C27 106.1(6) . .
C29 N15 Ni2 122.1(4) . 3_655
C27 N15 Ni2 131.9(5) . 3_655
C31 N16 C30 120.5(7) . .
C31 N16 Ni3 112.4(5) . .
C30 N16 Ni3 127.0(6) . .
C35 N17 C32 104.4(7) . .
C35 N17 Ni3 143.2(5) . .
C32 N17 Ni3 112.3(5) . .
C33 N18 C35 105.0(6) . .
C33 N18 Ni4 133.5(6) . .
C35 N18 Ni4 121.4(5) . .
N2 Ni1 N8 94.5(2) . .
N2 Ni1 N5 94.5(2) . .
N8 Ni1 N5 93.3(2) . .
N2 Ni1 N4 92.2(3) . .
N8 Ni1 N4 170.7(3) . .
N5 Ni1 N4 79.8(2) . .
N2 Ni1 N1 79.2(3) . .
N8 Ni1 N1 91.2(3) . .
N5 Ni1 N1 172.6(3) . .
N4 Ni1 N1 96.3(3) . .
N2 Ni1 N7 170.1(2) . .
N8 Ni1 N7 78.9(2) . .
N5 Ni1 N7 93.2(3) . .
N4 Ni1 N7 95.1(3) . .
N1 Ni1 N7 93.4(3) . .
N6 Ni2 N15 90.6(3) . 4_565
N6 Ni2 N10 175.7(2) . .
N15 Ni2 N10 89.8(3) 4_565 .
N6 Ni2 N9 89.6(2) . 3_655
N15 Ni2 N9 175.6(3) 4_565 3_655
N10 Ni2 N9 89.7(3) . 3_655
N11 Ni3 N14 93.1(3) . .
N11 Ni3 N17 94.7(2) . .
N14 Ni3 N17 95.6(3) . .
N11 Ni3 N16 171.6(3) . .
N14 Ni3 N16 93.8(3) . .
N17 Ni3 N16 79.9(2) . .
N11 Ni3 N12 79.0(2) . .
N14 Ni3 N12 170.2(3) . .
N17 Ni3 N12 90.8(3) . .
N16 Ni3 N12 94.6(3) . .
N11 Ni3 N13 90.9(3) . .
N14 Ni3 N13 78.9(3) . .
N17 Ni3 N13 172.3(3) . .
N16 Ni3 N13 95.1(3) . .
N12 Ni3 N13 95.4(3) . .
N18 Ni4 N18 174.4(4) 2_665 .
N18 Ni4 N18 89.86(2) 2_665 3_655
N18 Ni4 N18 89.86(2) . 3_655
N18 Ni4 N18 89.86(2) 2_665 4_565
N18 Ni4 N18 89.86(2) . 4_565
N18 Ni4 N18 174.4(4) 3_655 4_565
N3 Ni5 N3 173.7(4) 4_565 3_655
N3 Ni5 N3 89.83(2) 4_565 .
N3 Ni5 N3 89.83(2) 3_655 .
N3 Ni5 N3 89.83(2) 4_565 2_665
N3 Ni5 N3 89.83(2) 3_655 2_665
N3 Ni5 N3 173.7(4) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.409(11) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.305(12) .
C2 C3 1.424(11) .
C2 H2 0.9300 .
C3 N2 1.360(10) .
C3 C4 1.413(11) .
C4 N3 1.381(10) .
C4 C6 1.478(12) .
C5 N2 1.340(10) .
C5 N3 1.351(10) .
C5 H5 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N4 1.433(12) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N4 1.286(11) .
C8 C9 1.445(11) .
C8 H8 0.9300 .
C9 C10 1.369(11) .
C9 N5 1.390(10) .
C10 N6 1.396(9) .
C10 C36 1.477(11) .
C11 N5 1.279(10) .
C11 N6 1.351(9) .
C11 H11 0.9300 .
C12 N7 1.471(11) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N7 1.271(11) .
C13 C14 1.420(11) .
C13 H13 0.9300 .
C14 C15 1.374(11) .
C14 N8 1.379(10) .
C15 N9 1.347(9) .
C15 C17 1.493(11) .
C16 N8 1.266(10) .
C16 N9 1.343(10) .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N10 1.355(10) .
C18 C20 1.359(11) .
C18 C19 1.521(11) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 N11 1.377(10) .
C20 C21 1.458(11) .
C21 N12 1.289(11) .
C21 H21 0.9300 .
C22 N12 1.443(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N11 1.298(11) .
C23 N10 1.342(10) .
C23 H23 0.9300 .
C24 N13 1.444(13) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 N13 1.271(11) .
C25 C26 1.440(11) .
C25 H25 0.9300 .
C26 N14 1.368(10) .
C26 C27 1.383(11) .
C27 N15 1.384(9) .
C27 C28 1.468(11) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N14 1.315(10) .
C29 N15 1.359(10) .
C29 H29 0.9300 .
C30 N16 1.450(11) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 N16 1.267(11) .
C31 C32 1.469(11) .
C31 H31 0.9300 .
C32 C33 1.359(12) .
C32 N17 1.382(10) .
C33 N18 1.351(10) .
C33 C34 1.466(12) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N17 1.275(10) .
C35 N18 1.379(10) .
C35 H35 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
N1 Ni1 2.142(7) .
N2 Ni1 2.045(6) .
N3 Ni5 1.897(6) .
N4 Ni1 2.106(7) .
N5 Ni1 2.066(6) .
N6 Ni2 1.900(6) .
N7 Ni1 2.142(7) .
N8 Ni1 2.065(6) .
N9 Ni2 1.912(6) 4_565
N10 Ni2 1.903(6) .
N11 Ni3 2.057(6) .
N12 Ni3 2.148(7) .
N13 Ni3 2.152(8) .
N14 Ni3 2.059(7) .
N15 Ni2 1.901(6) 3_655
N16 Ni3 2.146(7) .
N17 Ni3 2.062(7) .
N18 Ni4 1.899(6) .
Ni2 N15 1.901(6) 4_565
Ni2 N9 1.912(6) 3_655
Ni4 N18 1.899(6) 2_665
Ni4 N18 1.899(6) 3_655
Ni4 N18 1.899(6) 4_565
Ni5 N3 1.897(6) 4_565
Ni5 N3 1.897(6) 3_655
Ni5 N3 1.897(6) 2_665
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 C2 C3 N2 -6.8(11) .
N1 C2 C3 C4 173.7(8) .
N2 C3 C4 N3 0.1(8) .
C2 C3 C4 N3 179.6(8) .
N2 C3 C4 C6 178.5(8) .
C2 C3 C4 C6 -2.0(15) .
N4 C8 C9 C10 178.2(8) .
N4 C8 C9 N5 -7.3(11) .
N5 C9 C10 N6 2.2(7) .
C8 C9 C10 N6 177.0(8) .
N5 C9 C10 C36 -179.5(7) .
C8 C9 C10 C36 -4.7(13) .
N7 C13 C14 C15 178.1(9) .
N7 C13 C14 N8 -0.5(12) .
N8 C14 C15 N9 1.2(9) .
C13 C14 C15 N9 -177.5(9) .
N8 C14 C15 C17 -177.7(8) .
C13 C14 C15 C17 3.6(15) .
N10 C18 C20 N11 1.6(9) .
C19 C18 C20 N11 178.3(9) .
N10 C18 C20 C21 178.4(9) .
C19 C18 C20 C21 -4.9(17) .
C18 C20 C21 N12 176.4(9) .
N11 C20 C21 N12 -7.0(12) .
N13 C25 C26 N14 -1.2(12) .
N13 C25 C26 C27 179.2(8) .
N14 C26 C27 N15 1.1(8) .
C25 C26 C27 N15 -179.3(8) .
N14 C26 C27 C28 -179.8(8) .
C25 C26 C27 C28 -0.1(14) .
N16 C31 C32 C33 173.7(9) .
N16 C31 C32 N17 -1.4(11) .
N17 C32 C33 N18 -2.4(9) .
C31 C32 C33 N18 -177.7(8) .
N17 C32 C33 C34 175.9(9) .
C31 C32 C33 C34 0.7(15) .
C3 C2 N1 C1 177.3(8) .
C3 C2 N1 Ni1 4.8(10) .
N3 C5 N2 C3 -2.0(8) .
N3 C5 N2 Ni1 172.9(6) .
C4 C3 N2 C5 1.1(8) .
C2 C3 N2 C5 -178.5(7) .
C4 C3 N2 Ni1 -175.4(5) .
C2 C3 N2 Ni1 5.0(8) .
N2 C5 N3 C4 2.1(8) .
N2 C5 N3 Ni5 177.5(5) .
C3 C4 N3 C5 -1.3(8) .
C6 C4 N3 C5 -179.8(8) .
C3 C4 N3 Ni5 -176.1(5) .
C6 C4 N3 Ni5 5.5(12) .
C9 C8 N4 C7 -178.9(8) .
C9 C8 N4 Ni1 4.7(10) .
N6 C11 N5 C9 0.7(8) .
N6 C11 N5 Ni1 175.3(6) .
C10 C9 N5 C11 -1.8(8) .
C8 C9 N5 C11 -177.6(6) .
C10 C9 N5 Ni1 -178.3(4) .
C8 C9 N5 Ni1 5.9(8) .
N5 C11 N6 C10 0.6(8) .
N5 C11 N6 Ni2 179.7(5) .
C9 C10 N6 C11 -1.7(7) .
C36 C10 N6 C11 179.9(7) .
C9 C10 N6 Ni2 179.4(5) .
C36 C10 N6 Ni2 1.0(10) .
C14 C13 N7 C12 176.3(8) .
C14 C13 N7 Ni1 0.2(10) .
N9 C16 N8 C14 -1.2(9) .
N9 C16 N8 Ni1 176.3(6) .
C15 C14 N8 C16 0.0(9) .
C13 C14 N8 C16 179.0(7) .
C15 C14 N8 Ni1 -178.4(5) .
C13 C14 N8 Ni1 0.6(9) .
N8 C16 N9 C15 2.0(9) .
N8 C16 N9 Ni2 179.0(5) 4_565
C14 C15 N9 C16 -1.9(8) .
C17 C15 N9 C16 177.1(8) .
C14 C15 N9 Ni2 -178.3(5) 4_565
C17 C15 N9 Ni2 0.6(12) 4_565
N11 C23 N10 C18 2.3(9) .
N11 C23 N10 Ni2 177.4(5) .
C20 C18 N10 C23 -2.3(9) .
C19 C18 N10 C23 -179.2(9) .
C20 C18 N10 Ni2 -176.7(6) .
C19 C18 N10 Ni2 6.5(13) .
N10 C23 N11 C20 -1.3(9) .
N10 C23 N11 Ni3 174.0(6) .
C18 C20 N11 C23 -0.2(9) .
C21 C20 N11 C23 -177.6(7) .
C18 C20 N11 Ni3 -177.1(5) .
C21 C20 N11 Ni3 5.5(9) .
C20 C21 N12 C22 -178.2(10) .
C20 C21 N12 Ni3 4.7(11) .
C26 C25 N13 C24 179.0(10) .
C26 C25 N13 Ni3 0.6(11) .
N15 C29 N14 C26 0.8(8) .
N15 C29 N14 Ni3 177.8(6) .
C27 C26 N14 C29 -1.2(8) .
C25 C26 N14 C29 179.1(7) .
C27 C26 N14 Ni3 -179.2(5) .
C25 C26 N14 Ni3 1.1(8) .
N14 C29 N15 C27 -0.2(9) .
N14 C29 N15 Ni2 179.3(5) 3_655
C26 C27 N15 C29 -0.5(8) .
C28 C27 N15 C29 -179.7(7) .
C26 C27 N15 Ni2 -180.0(5) 3_655
C28 C27 N15 Ni2 0.9(11) 3_655
C32 C31 N16 C30 179.1(8) .
C32 C31 N16 Ni3 1.3(10) .
N18 C35 N17 C32 -2.1(8) .
N18 C35 N17 Ni3 175.2(6) .
C33 C32 N17 C35 2.8(9) .
C31 C32 N17 C35 178.9(7) .
C33 C32 N17 Ni3 -175.5(5) .
C31 C32 N17 Ni3 0.6(8) .
C32 C33 N18 C35 1.1(8) .
C34 C33 N18 C35 -177.3(8) .
C32 C33 N18 Ni4 -174.7(6) .
C34 C33 N18 Ni4 6.8(13) .
N17 C35 N18 C33 0.7(9) .
N17 C35 N18 Ni4 177.2(5) .
C5 N2 Ni1 N8 93.2(8) .
C3 N2 Ni1 N8 -92.2(5) .
C5 N2 Ni1 N5 -0.5(8) .
C3 N2 Ni1 N5 174.1(5) .
C5 N2 Ni1 N4 -80.5(8) .
C3 N2 Ni1 N4 94.1(5) .
C5 N2 Ni1 N1 -176.5(8) .
C3 N2 Ni1 N1 -1.8(5) .
C5 N2 Ni1 N7 141.3(14) .
C3 N2 Ni1 N7 -44.1(18) .
C16 N8 Ni1 N2 -5.3(9) .
C14 N8 Ni1 N2 172.1(5) .
C16 N8 Ni1 N5 89.5(9) .
C14 N8 Ni1 N5 -93.0(5) .
C16 N8 Ni1 N4 131.7(15) .
C14 N8 Ni1 N4 -50.9(18) .
C16 N8 Ni1 N1 -84.6(9) .
C14 N8 Ni1 N1 92.8(5) .
C16 N8 Ni1 N7 -177.8(10) .
C14 N8 Ni1 N7 -0.4(5) .
C11 N5 Ni1 N2 91.5(8) .
C9 N5 Ni1 N2 -94.1(5) .
C11 N5 Ni1 N8 -3.3(8) .
C9 N5 Ni1 N8 171.1(5) .
C11 N5 Ni1 N4 -177.0(9) .
C9 N5 Ni1 N4 -2.6(5) .
C11 N5 Ni1 N1 124.4(19) .
C9 N5 Ni1 N1 -61(2) .
C11 N5 Ni1 N7 -82.4(8) .
C9 N5 Ni1 N7 92.0(5) .
C8 N4 Ni1 N2 93.1(7) .
C7 N4 Ni1 N2 -82.9(9) .
C8 N4 Ni1 N8 -44.0(19) .
C7 N4 Ni1 N8 140.0(15) .
C8 N4 Ni1 N5 -1.2(6) .
C7 N4 Ni1 N5 -177.1(9) .
C8 N4 Ni1 N1 172.5(6) .
C7 N4 Ni1 N1 -3.5(9) .
C8 N4 Ni1 N7 -93.5(6) .
C7 N4 Ni1 N7 90.5(9) .
C2 N1 Ni1 N2 -1.7(6) .
C1 N1 Ni1 N2 -173.4(8) .
C2 N1 Ni1 N8 92.7(6) .
C1 N1 Ni1 N8 -79.0(8) .
C2 N1 Ni1 N5 -35(2) .
C1 N1 Ni1 N5 153.2(17) .
C2 N1 Ni1 N4 -92.8(6) .
C1 N1 Ni1 N4 95.5(8) .
C2 N1 Ni1 N7 171.7(6) .
C1 N1 Ni1 N7 -0.1(8) .
C13 N7 Ni1 N2 -49.0(18) .
C12 N7 Ni1 N2 135.3(15) .
C13 N7 Ni1 N8 0.1(6) .
C12 N7 Ni1 N8 -175.6(8) .
C13 N7 Ni1 N5 92.9(6) .
C12 N7 Ni1 N5 -82.8(8) .
C13 N7 Ni1 N4 172.9(6) .
C12 N7 Ni1 N4 -2.7(8) .
C13 N7 Ni1 N1 -90.4(6) .
C12 N7 Ni1 N1 93.9(8) .
C11 N6 Ni2 N15 43.4(5) 4_565
C10 N6 Ni2 N15 -137.8(6) 4_565
C11 N6 Ni2 N10 -52(3) .
C10 N6 Ni2 N10 127(3) .
C11 N6 Ni2 N9 -132.2(5) 3_655
C10 N6 Ni2 N9 46.6(6) 3_655
C23 N10 Ni2 N6 -32(4) .
C18 N10 Ni2 N6 142(3) .
C23 N10 Ni2 N15 -127.0(6) 4_565
C18 N10 Ni2 N15 46.6(7) 4_565
C23 N10 Ni2 N9 48.6(6) 3_655
C18 N10 Ni2 N9 -137.8(7) 3_655
C23 N11 Ni3 N14 -3.1(9) .
C20 N11 Ni3 N14 171.9(5) .
C23 N11 Ni3 N17 92.8(9) .
C20 N11 Ni3 N17 -92.2(5) .
C23 N11 Ni3 N16 142.1(17) .
C20 N11 Ni3 N16 -43(2) .
C23 N11 Ni3 N12 -177.4(10) .
C20 N11 Ni3 N12 -2.3(5) .
C23 N11 Ni3 N13 -82.0(9) .
C20 N11 Ni3 N13 93.0(5) .
C29 N14 Ni3 N11 92.3(9) .
C26 N14 Ni3 N11 -91.0(5) .
C29 N14 Ni3 N17 -2.8(9) .
C26 N14 Ni3 N17 174.0(5) .
C29 N14 Ni3 N16 -83.0(9) .
C26 N14 Ni3 N16 93.8(5) .
C29 N14 Ni3 N12 127.7(16) .
C26 N14 Ni3 N12 -55.6(17) .
C29 N14 Ni3 N13 -177.4(9) .
C26 N14 Ni3 N13 -0.6(5) .
C35 N17 Ni3 N11 -3.7(9) .
C32 N17 Ni3 N11 173.5(5) .
C35 N17 Ni3 N14 89.9(9) .
C32 N17 Ni3 N14 -92.9(5) .
C35 N17 Ni3 N16 -177.2(9) .
C32 N17 Ni3 N16 0.0(5) .
C35 N17 Ni3 N12 -82.7(9) .
C32 N17 Ni3 N12 94.5(5) .
C35 N17 Ni3 N13 134(2) .
C32 N17 Ni3 N13 -49(2) .
C31 N16 Ni3 N11 -51(2) .
C30 N16 Ni3 N11 131.6(17) .
C31 N16 Ni3 N14 94.3(6) .
C30 N16 Ni3 N14 -83.3(8) .
C31 N16 Ni3 N17 -0.7(6) .
C30 N16 Ni3 N17 -178.3(8) .
C31 N16 Ni3 N12 -90.7(6) .
C30 N16 Ni3 N12 91.7(8) .
C31 N16 Ni3 N13 173.5(6) .
C30 N16 Ni3 N13 -4.1(8) .
C21 N12 Ni3 N11 -1.4(7) .
C22 N12 Ni3 N11 -178.2(11) .
C21 N12 Ni3 N14 -37.5(19) .
C22 N12 Ni3 N14 145.7(15) .
C21 N12 Ni3 N17 93.3(7) .
C22 N12 Ni3 N17 -83.6(10) .
C21 N12 Ni3 N16 173.1(7) .
C22 N12 Ni3 N16 -3.7(10) .
C21 N12 Ni3 N13 -91.3(7) .
C22 N12 Ni3 N13 91.9(10) .
C25 N13 Ni3 N11 93.0(7) .
C24 N13 Ni3 N11 -85.3(11) .
C25 N13 Ni3 N14 0.0(7) .
C24 N13 Ni3 N14 -178.3(11) .
C25 N13 Ni3 N17 -45(3) .
C24 N13 Ni3 N17 137(2) .
C25 N13 Ni3 N16 -92.9(7) .
C24 N13 Ni3 N16 88.8(11) .
C25 N13 Ni3 N12 172.0(7) .
C24 N13 Ni3 N12 -6.3(11) .
C33 N18 Ni4 N18 135.5(8) 2_665
C35 N18 Ni4 N18 -39.7(5) 2_665
C33 N18 Ni4 N18 48.3(9) 3_655
C35 N18 Ni4 N18 -126.9(5) 3_655
C33 N18 Ni4 N18 -137.3(7) 4_565
C35 N18 Ni4 N18 47.5(7) 4_565
C5 N3 Ni5 N3 -128.1(5) 4_565
C4 N3 Ni5 N3 46.1(8) 4_565
C5 N3 Ni5 N3 45.6(7) 3_655
C4 N3 Ni5 N3 -140.2(6) 3_655
C5 N3 Ni5 N3 -41.2(5) 2_665
C4 N3 Ni5 N3 132.9(7) 2_665
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 0.477 265 57 ' '
2 0.000 0.000 0.808 93 26 ' '
3 0.000 0.000 0.988 83 27 ' '
4 0.036 0.181 0.150 17 3 ' '
5 0.181 0.964 0.150 17 3 ' '
6 0.319 0.464 0.650 17 3 ' '
7 0.500 0.500 0.977 266 57 ' '
8 0.500 0.500 0.488 83 27 ' '
9 0.500 0.500 0.308 93 26 ' '
10 0.464 0.681 0.650 17 3 ' '
11 0.536 0.319 0.650 17 3 ' '
12 0.681 0.536 0.650 17 3 ' '
13 0.819 0.036 0.150 17 3 ' '
14 0.964 0.819 0.150 17 3 ' '
