#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:36:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179508 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/05/4340538.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_4340538
loop_
_publ_author_name
'Tse, Edmund C. M.'
'Schilter, David'
'Gray, Danielle L.'
'Rauchfuss, Thomas B.'
'Gewirth, Andrew A.'
_publ_contact_author
; 
Andrew A. Gewirth 
University of Illinois at Urbana-Champaign
Department of Chemistry 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 Multicopper models for the laccase active site: effect of nuclearity on
 electrocatalytic oxygen reduction.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8505
_journal_page_last               8516
_journal_paper_doi               10.1021/ic501080c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H36 Cl4 Cu2 N6, 2(C H4 O)'
_chemical_formula_sum            'C32 H44 Cl4 Cu2 N6 O2'
_chemical_formula_weight         813.61
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3605(19)
_cell_length_b                   11.7947(19)
_cell_length_c                   14.008(2)
_cell_measurement_reflns_used    7058
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.29
_cell_volume                     1811.6(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Siemens Platform/ApexII CCD'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  bm58uasq
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19324
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_id                bm58uasq
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 -3 -2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.202
_platon_squeeze_details
; 
The number of squeezed electrons is consistant with 4 methanol 
per unit cell.  This is in good agreement with that predicted 
from the disordered model. 
;
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+0.5623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                2835
_reflns_number_total             3336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501080c_si_002.cif
_cod_data_source_block           '[Cu~2~Cl~4~(3)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4340538--4340539.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4340538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.18373(3) 0.65718(3) 0.14121(2) 0.04450(15) Uani 1 1 d D . .
Cl1 Cl -0.18154(7) 0.53635(7) 0.01704(6) 0.0626(2) Uani 1 1 d . B .
N1 N -0.1562(2) 0.72268(19) 0.28152(17) 0.0509(6) Uani 1 1 d D B .
C1 C -0.0764(3) 0.8224(2) 0.2826(2) 0.0546(8) Uani 1 1 d D . .
H1A H -0.0433 0.8502 0.3511 0.065 Uiso 1 1 calc R A 1
H1B H -0.1229 0.8846 0.2423 0.065 Uiso 1 1 calc R A 1
Cl2 Cl -0.29079(7) 0.82991(7) 0.05551(6) 0.0599(2) Uani 1 1 d . B .
C2 C 0.0245(12) 0.784(2) 0.2403(15) 0.051(2) Uiso 0.43(2) 1 d PDU B 1
C3 C 0.1461(12) 0.8114(13) 0.2837(11) 0.061(2) Uani 0.43(2) 1 d PDU B 1
H3 H 0.1682 0.8588 0.3404 0.073 Uiso 0.43(2) 1 calc PR B 1
C4 C 0.2325(10) 0.7678(12) 0.2425(11) 0.065(2) Uani 0.43(2) 1 d PDU B 1
H4 H 0.3153 0.7900 0.2672 0.078 Uiso 0.43(2) 1 calc PR B 1
C5 C 0.2010(9) 0.6921(12) 0.1656(11) 0.059(2) Uani 0.43(2) 1 d PDU B 1
H5 H 0.2609 0.6626 0.1361 0.071 Uiso 0.43(2) 1 calc PR B 1
C6 C 0.0795(10) 0.6593(12) 0.1318(11) 0.051(2) Uani 0.43(2) 1 d PDU B 1
H6 H 0.0570 0.6056 0.0797 0.061 Uiso 0.43(2) 1 calc PR B 1
N2 N -0.0056(7) 0.7018(15) 0.1710(13) 0.046(2) Uani 0.43(2) 1 d PDU B 1
C2B C 0.0243(8) 0.7881(15) 0.2375(12) 0.0568(19) Uani 0.57(2) 1 d PDU B 2
C3B C 0.1424(9) 0.8330(9) 0.2627(8) 0.0573(19) Uani 0.57(2) 1 d PDU B 2
H3B H 0.1645 0.8893 0.3127 0.069 Uiso 0.57(2) 1 calc PR B 2
C4B C 0.2259(8) 0.7953(9) 0.2151(9) 0.0615(19) Uani 0.57(2) 1 d PDU B 2
H4B H 0.3077 0.8216 0.2351 0.074 Uiso 0.57(2) 1 calc PR B 2
C5B C 0.1913(8) 0.7192(9) 0.1379(9) 0.0575(19) Uani 0.57(2) 1 d PDU B 2
H5B H 0.2477 0.6934 0.1032 0.069 Uiso 0.57(2) 1 calc PR B 2
C6B C 0.0707(8) 0.6814(10) 0.1126(9) 0.052(2) Uani 0.57(2) 1 d PDU B 2
H6B H 0.0462 0.6277 0.0607 0.062 Uiso 0.57(2) 1 calc PR B 2
N2B N -0.0115(6) 0.7177(12) 0.1583(11) 0.047(2) Uani 0.57(2) 1 d PDU B 2
N3 N -0.3360(2) 0.5983(2) 0.17206(16) 0.0451(5) Uani 1 1 d . B .
C7 C -0.4088(3) 0.5133(3) 0.1278(2) 0.0520(7) Uani 1 1 d . . .
H7 H -0.3893 0.4739 0.0748 0.062 Uiso 1 1 calc R B .
C8 C -0.5104(3) 0.4815(3) 0.1567(3) 0.0617(8) Uani 1 1 d . B .
H8 H -0.5613 0.4221 0.1235 0.074 Uiso 1 1 calc R . .
C9 C -0.5372(3) 0.5378(3) 0.2350(3) 0.0695(9) Uani 1 1 d . . .
H9 H -0.6062 0.5163 0.2571 0.083 Uiso 1 1 calc R B .
C10 C -0.4634(4) 0.6252(3) 0.2810(3) 0.0710(10) Uani 1 1 d . B .
H10 H -0.4809 0.6646 0.3348 0.085 Uiso 1 1 calc R . .
C11 C -0.3636(3) 0.6546(2) 0.2477(2) 0.0526(7) Uani 1 1 d . . .
C12 C -0.2796(3) 0.7510(3) 0.2900(2) 0.0603(8) Uani 1 1 d . B .
H12A H -0.3086 0.8217 0.2533 0.072 Uiso 1 1 calc R . .
H12B H -0.2782 0.7627 0.3603 0.072 Uiso 1 1 calc R . .
C13 C -0.1190(6) 0.6486(5) 0.3743(4) 0.0448(14) Uani 0.497(6) 1 d PDU B 1
H13A H -0.1051 0.6965 0.4342 0.054 Uiso 0.497(6) 1 calc PR B 1
H13B H -0.1848 0.5939 0.3752 0.054 Uiso 0.497(6) 1 calc PR B 1
C14 C -0.0024(6) 0.5851(5) 0.3735(4) 0.0540(15) Uani 0.497(6) 1 d PDU B 1
H14A H -0.0128 0.5466 0.3090 0.065 Uiso 0.497(6) 1 calc PR B 1
H14B H 0.0659 0.6396 0.3820 0.065 Uiso 0.497(6) 1 calc PR B 1
C15 C 0.0275(10) 0.4979(9) 0.4561(6) 0.086(2) Uani 0.497(6) 1 d PDU . 1
H15A H 0.1171 0.4990 0.4833 0.103 Uiso 0.497(6) 1 calc PR B 1
H15B H 0.0066 0.4228 0.4247 0.103 Uiso 0.497(6) 1 calc PR B 1
C13B C -0.0804(7) 0.6267(5) 0.3430(4) 0.0519(16) Uani 0.503(6) 1 d PDU B 2
H13C H -0.1357 0.5625 0.3454 0.062 Uiso 0.503(6) 1 calc PR B 2
H13D H -0.0203 0.6000 0.3081 0.062 Uiso 0.503(6) 1 calc PR B 2
C14B C -0.0126(6) 0.6574(5) 0.4481(4) 0.0592(16) Uani 0.503(6) 1 d PDU B 2
H14C H -0.0696 0.6940 0.4815 0.071 Uiso 0.503(6) 1 calc PR B 2
H14D H 0.0529 0.7123 0.4470 0.071 Uiso 0.503(6) 1 calc PR B 2
C15B C 0.0429(5) 0.5514(4) 0.5061(7) 0.0621(19) Uani 0.503(6) 1 d PDU . 2
H15C H 0.0699 0.5711 0.5772 0.075 Uiso 0.503(6) 1 calc PR B 2
H15D H 0.1162 0.5292 0.4849 0.075 Uiso 0.503(6) 1 calc PR B 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0360
0.00 0.00 1.00 0.1120
1.00 0.00 -1.00 0.1070
-1.00 0.00 1.00 0.1350
0.00 -2.00 7.00 0.0970
-1.00 5.00 2.00 0.2120
2.00 1.00 2.00 0.1200
1.00 -3.00 -2.00 0.2250
-3.00 1.00 0.00 0.1270
3.00 -1.00 0.00 0.1680
-2.00 -2.00 1.00 0.2350
0.00 -3.00 1.00 0.2250
0.00 -1.00 -2.00 0.1060
-1.00 -1.00 -3.00 0.0870
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
N3 Cu1 N2 156.0(6) . .
N3 Cu1 N2B 161.5(4) . .
N2 Cu1 N2B 7.2(10) . .
N3 Cu1 N1 81.31(10) . .
N2 Cu1 N1 79.1(5) . .
N2B Cu1 N1 81.7(4) . .
N3 Cu1 Cl1 97.53(7) . .
N2 Cu1 Cl1 96.4(4) . .
N2B Cu1 Cl1 96.2(3) . .
N1 Cu1 Cl1 160.86(7) . .
N3 Cu1 Cl2 92.69(7) . .
N2 Cu1 Cl2 102.7(6) . .
N2B Cu1 Cl2 95.9(4) . .
N1 Cu1 Cl2 94.91(7) . .
Cl1 Cu1 Cl2 104.23(4) . .
C12 N1 C1 114.3(2) . .
C12 N1 C13 96.8(3) . .
C1 N1 C13 114.3(3) . .
C12 N1 C13B 121.6(4) . .
C1 N1 C13B 109.0(3) . .
C12 N1 Cu1 104.58(18) . .
C1 N1 Cu1 104.30(18) . .
C13 N1 Cu1 122.4(3) . .
C13B N1 Cu1 100.4(3) . .
N1 C1 C2 106.8(9) . .
N1 C1 C2B 108.2(7) . .
N1 C1 H1A 110.4 . .
C2 C1 H1A 110.4 . .
C2B C1 H1A 111.1 . .
N1 C1 H1B 110.4 . .
C2 C1 H1B 110.4 . .
C2B C1 H1B 108.2 . .
H1A C1 H1B 108.6 . .
N2 C2 C3 120.8(9) . .
N2 C2 C1 115.1(11) . .
C3 C2 C1 122.4(10) . .
C4 C3 C2 118.1(8) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 120.6(8) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 118.7(8) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
N2 C6 C5 121.2(8) . .
N2 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 N2 C2 119.5(7) . .
C6 N2 Cu1 127.8(9) . .
C2 N2 Cu1 112.7(9) . .
N2B C2B C3B 120.0(7) . .
N2B C2B C1 114.3(8) . .
C3B C2B C1 125.3(8) . .
C4B C3B C2B 119.6(6) . .
C4B C3B H3B 120.2 . .
C2B C3B H3B 120.2 . .
C3B C4B C5B 120.1(6) . .
C3B C4B H4B 120.0 . .
C5B C4B H4B 120.0 . .
C4B C5B C6B 117.8(6) . .
C4B C5B H5B 121.1 . .
C6B C5B H5B 121.1 . .
N2B C6B C5B 122.7(6) . .
N2B C6B H6B 118.7 . .
C5B C6B H6B 118.7 . .
C6B N2B C2B 119.4(5) . .
C6B N2B Cu1 127.1(7) . .
C2B N2B Cu1 112.5(8) . .
C7 N3 C11 119.1(3) . .
C7 N3 Cu1 128.2(2) . .
C11 N3 Cu1 112.7(2) . .
N3 C7 C8 122.1(3) . .
N3 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C7 C8 C9 118.7(3) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C10 C9 C8 119.8(3) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 119.0(3) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
N3 C11 C10 121.4(3) . .
N3 C11 C12 115.3(3) . .
C10 C11 C12 123.4(3) . .
N1 C12 C11 108.4(2) . .
N1 C12 H12A 110.0 . .
C11 C12 H12A 110.0 . .
N1 C12 H12B 110.0 . .
C11 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
C14 C13 N1 108.8(4) . .
C14 C13 H13A 109.9 . .
N1 C13 H13A 109.9 . .
C14 C13 H13B 109.9 . .
N1 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
C15 C14 C13 110.4(4) . .
C15 C14 H14A 109.6 . .
C13 C14 H14A 109.6 . .
C15 C14 H14B 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
C14 C15 C15 122.6(6) . 3_566
C14 C15 H15A 106.7 . .
C15 C15 H15A 106.7 3_566 .
C14 C15 H15B 106.7 . .
C15 C15 H15B 106.7 3_566 .
H15A C15 H15B 106.6 . .
C14B C13B N1 115.7(4) . .
C14B C13B H13C 108.3 . .
N1 C13B H13C 108.3 . .
C14B C13B H13D 108.3 . .
N1 C13B H13D 108.3 . .
H13C C13B H13D 107.4 . .
C13B C14B C15B 110.7(5) . .
C13B C14B H14C 109.5 . .
C15B C14B H14C 109.5 . .
C13B C14B H14D 109.5 . .
C15B C14B H14D 109.5 . .
H14C C14B H14D 108.1 . .
C14B C15B C15B 115.0(5) . 3_566
C14B C15B H15C 108.5 . .
C15B C15B H15C 108.5 3_566 .
C14B C15B H15D 108.5 . .
C15B C15B H15D 108.5 3_566 .
H15C C15B H15D 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.013(2) .
Cu1 N2 2.026(6) .
Cu1 N2B 2.038(5) .
Cu1 N1 2.058(2) .
Cu1 Cl1 2.2538(9) .
Cu1 Cl2 2.5115(8) .
N1 C12 1.476(4) .
N1 C1 1.483(4) .
N1 C13 1.531(5) .
N1 C13B 1.541(5) .
C1 C2 1.490(7) .
C1 C2B 1.500(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.355(7) .
C2 C3 1.392(9) .
C3 C4 1.363(9) .
C3 H3 0.9500 .
C4 C5 1.373(8) .
C4 H4 0.9500 .
C5 C6 1.392(8) .
C5 H5 0.9500 .
C6 N2 1.329(7) .
C6 H6 0.9500 .
C2B N2B 1.359(6) .
C2B C3B 1.399(8) .
C3B C4B 1.369(8) .
C3B H3B 0.9500 .
C4B C5B 1.380(7) .
C4B H4B 0.9500 .
C5B C6B 1.395(7) .
C5B H5B 0.9500 .
C6B N2B 1.333(6) .
C6B H6B 0.9500 .
N3 C7 1.343(4) .
N3 C11 1.355(4) .
C7 C8 1.371(4) .
C7 H7 0.9500 .
C8 C9 1.383(5) .
C8 H8 0.9500 .
C9 C10 1.377(6) .
C9 H9 0.9500 .
C10 C11 1.378(5) .
C10 H10 0.9500 .
C11 C12 1.503(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.524(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.518(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C15 1.519(5) 3_566
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C13B C14B 1.517(5) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.535(4) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B C15B 1.536(5) 3_566
C15B H15C 0.9900 .
C15B H15D 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 0.500 0.500 0.500 136 37 ' '
2 0.500 1.000 1.000 136 37 ' '
