#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/98/7109809.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_7109809
loop_
_publ_author_name
'Anna S. Degtyarenko'
'Eduard B. Rusanov'
'Antonio Bauza'
'Antonio Frontera'
'Harald Krautscheid'
'Alexander N. Chernega'
'Andriy A. Mokhire'
'Konstantin V. Domasevitch'
_publ_section_title
;
 Self-assembly cavitand precisely recognizing hexafluorosilicate: a
 concerted action of two coordination and twelve CHF bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              9018
_journal_paper_doi               10.1039/c3cc45271a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C58 H48 Cu2 F6 Ge0.11 N16 O2 Si0.89, F6 Ge0.62 Si0.38, 3(C H4 O)'
_chemical_formula_sum            'C61 H60 Cu2 F12 Ge0.73 N16 O5 Si1.27'
_chemical_formula_weight         1540.88
_chemical_name_systematic
;
μ-[Hexafluorosilicato/Hexafluorogermanato 0.89:0.11]-
tetrakis[μ-1,3-bis(pyridazin-4-yl)benzene-
κ²N²:N^2'^]-dimethanol-dicopper(II) 
Hexafluorosilicate/Hexafluorogermanate 0.38:0.62, 
solvate with 3 methanol
;
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            4
_cell_length_a                   17.2531(3)
_cell_length_b                   17.2531(3)
_cell_length_c                   20.5377(10)
_cell_measurement_reflns_used    14347
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.59
_cell_volume                     6113.4(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14347
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0458
_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)+(0.0435P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1978
_reflns_number_total             3208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45271a.txt
_cod_data_source_block           (1b)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7109809
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'
'-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
Cu1 Cu 0.67580(3) 0.14209(3) 0.0000 0.0406(2) Uani 1 2 d S
Si1 Si 0.5000 0.0000 0.0000 0.0168(5) Uani 0.894(4) 4 d SP
Ge1 Ge 0.5000 0.0000 0.0000 0.0168(5) Uani 0.106(4) 4 d SP
Si2 Si 0.0000 0.0000 0.25367(4) 0.0187(3) Uani 0.377(4) 4 d SP
Ge2 Ge 0.0000 0.0000 0.25367(4) 0.0187(3) Uani 0.623(4) 4 d SP
F1 F 0.57474(12) 0.06271(12) 0.0000 0.0269(6) Uani 1 2 d S
F2 F 0.5000 0.0000 0.08249(11) 0.0255(6) Uani 1 2 d S
F3 F 0.43718(12) 0.07463(12) 0.0000 0.0233(6) Uani 1 2 d S
F4 F 0.0000 0.0000 0.33913(16) 0.0350(9) Uani 1 4 d S
F5 F 0.06638(9) 0.07701(9) 0.25346(8) 0.0296(4) Uani 1 1 d .
F6 F 0.0000 0.0000 0.16807(15) 0.0248(8) Uani 1 4 d S
N1 N 0.61449(16) 0.20558(15) 0.06930(17) 0.0459(9) Uani 1 1 d .
N2 N 0.63948(19) 0.27930(17) 0.07774(19) 0.0655(11) Uani 1 1 d .
N3 N 0.27768(15) -0.06875(16) 0.06882(15) 0.0398(8) Uani 1 1 d .
N4 N 0.20087(16) -0.07786(19) 0.07708(17) 0.0545(9) Uani 1 1 d .
C1 C 0.5502(2) 0.1811(2) 0.09864(18) 0.0415(10) Uani 1 1 d .
H1 H 0.5354 0.1286 0.0924 0.050 Uiso 1 1 calc R
C2 C 0.5028(2) 0.2276(2) 0.13819(19) 0.0442(10) Uani 1 1 d .
C3 C 0.5277(3) 0.3033(2) 0.1459(2) 0.0614(13) Uani 1 1 d .
H3 H 0.4989 0.3392 0.1712 0.074 Uiso 1 1 calc R
C4 C 0.5958(3) 0.3247(2) 0.1157(2) 0.0733(16) Uani 1 1 d .
H4 H 0.6132 0.3763 0.1225 0.088 Uiso 1 1 calc R
C5 C 0.3147(2) -0.01128(19) 0.09853(18) 0.0378(9) Uani 1 1 d .
H5 H 0.3691 -0.0075 0.0922 0.045 Uiso 1 1 calc R
C6 C 0.2791(2) 0.0446(2) 0.13876(18) 0.0424(10) Uani 1 1 d .
C7 C 0.2002(2) 0.0340(3) 0.1470(2) 0.0623(13) Uani 1 1 d .
H7 H 0.1709 0.0683 0.1736 0.075 Uiso 1 1 calc R
C8 C 0.1652(2) -0.0273(3) 0.1159(2) 0.0653(14) Uani 1 1 d .
H8 H 0.1112 -0.0341 0.1226 0.078 Uiso 1 1 calc R
C9 C 0.4313(2) 0.1979(2) 0.16875(18) 0.0454(10) Uani 1 1 d .
C10 C 0.3904(2) 0.13667(19) 0.14093(17) 0.0397(9) Uani 1 1 d .
H10 H 0.4090 0.1140 0.1018 0.048 Uiso 1 1 calc R
C11 C 0.3228(2) 0.1078(2) 0.16930(18) 0.0436(10) Uani 1 1 d .
C12 C 0.2979(3) 0.1408(3) 0.22759(19) 0.0633(14) Uani 1 1 d .
H12 H 0.2528 0.1212 0.2484 0.076 Uiso 1 1 calc R
C13 C 0.3379(3) 0.2011(3) 0.2552(2) 0.0768(16) Uani 1 1 d .
H13 H 0.3194 0.2232 0.2947 0.092 Uiso 1 1 calc R
C14 C 0.4040(3) 0.2302(3) 0.2270(2) 0.0639(13) Uani 1 1 d .
H14 H 0.4310 0.2720 0.2469 0.077 Uiso 1 1 calc R
O1 O 0.7716(2) 0.2242(3) 0.0321(2) 0.0495(14) Uani 0.50 1 d P
H1O H 0.7473 0.2621 0.0488 0.074 Uiso 0.50 1 d PR
C15 C 0.8262(3) 0.2573(3) 0.0000 0.072(2) Uani 1 2 d S
H15A H 0.8555 0.2898 0.0289 0.108 Uiso 0.50 1 d PR
H15B H 0.8592 0.2177 -0.0176 0.108 Uiso 0.50 1 d PR
H15C H 0.8056 0.2881 -0.0349 0.108 Uiso 0.50 1 d PR
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
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 N3 86.66(16) 9_655 2_655
N3 Cu1 N1 171.53(11) 9_655 .
N3 Cu1 N1 92.98(11) 2_655 .
N3 Cu1 N1 92.98(11) 9_655 10
N3 Cu1 N1 171.53(11) 2_655 10
N1 Cu1 N1 86.13(17) . 10
N3 Cu1 F1 85.81(9) 9_655 .
N3 Cu1 F1 85.81(9) 2_655 .
N1 Cu1 F1 85.73(9) . .
N1 Cu1 F1 85.73(9) 10 .
N3 Cu1 O1 107.35(14) 9_655 .
N3 Cu1 O1 84.30(14) 2_655 .
N1 Cu1 O1 81.01(14) . .
N1 Cu1 O1 103.85(14) 10 .
F1 Cu1 O1 162.99(12) . .
N3 Cu1 O1 84.30(14) 9_655 10
N3 Cu1 O1 107.35(14) 2_655 10
N1 Cu1 O1 103.85(14) . 10
N1 Cu1 O1 81.01(14) 10 10
F1 Cu1 O1 162.99(12) . 10
F3 Si1 F3 180.0 9_655 .
F3 Si1 F1 89.91(10) 9_655 .
F3 Si1 F1 90.09(10) . .
F3 Si1 F1 90.09(10) 9_655 9_655
F3 Si1 F1 89.91(10) . 9_655
F1 Si1 F1 180.0 . 9_655
F3 Si1 F2 90.0 9_655 9_655
F3 Si1 F2 90.0 . 9_655
F1 Si1 F2 90.0 . 9_655
F1 Si1 F2 90.0 9_655 9_655
F3 Si1 F2 90.0 9_655 .
F3 Si1 F2 90.0 . .
F1 Si1 F2 90.0 . .
F1 Si1 F2 90.0 9_655 .
F2 Si1 F2 180.0 9_655 .
F5 Si2 F5 179.71(12) 2 .
F5 Si2 F5 90.0 2 4
F5 Si2 F5 90.0 . 4
F5 Si2 F5 90.0 2 3
F5 Si2 F5 90.0 . 3
F5 Si2 F5 179.71(12) 4 3
F5 Si2 F4 90.14(6) 2 .
F5 Si2 F4 90.14(6) . .
F5 Si2 F4 90.14(6) 4 .
F5 Si2 F4 90.14(6) 3 .
F5 Si2 F6 89.86(6) 2 .
F5 Si2 F6 89.86(6) . .
F5 Si2 F6 89.86(6) 4 .
F5 Si2 F6 89.86(6) 3 .
F4 Si2 F6 180.0 . .
Si1 F1 Cu1 178.16(13) . .
C1 N1 N2 120.4(3) . .
C1 N1 Cu1 124.4(2) . .
N2 N1 Cu1 114.8(3) . .
C4 N2 N1 116.4(4) . .
C5 N3 N4 120.2(3) . .
C5 N3 Cu1 125.9(2) . 9_655
N4 N3 Cu1 113.5(2) . 9_655
C8 N4 N3 117.0(4) . .
N1 C1 C2 124.5(3) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 115.1(4) . .
C3 C2 C9 122.6(4) . .
C1 C2 C9 122.3(3) . .
C4 C3 C2 117.8(4) . .
C4 C3 H3 121.1 . .
C2 C3 H3 121.1 . .
N2 C4 C3 125.8(4) . .
N2 C4 H4 117.1 . .
C3 C4 H4 117.1 . .
N3 C5 C6 124.7(3) . .
N3 C5 H5 117.6 . .
C6 C5 H5 117.6 . .
C7 C6 C5 114.2(4) . .
C7 C6 C11 123.4(4) . .
C5 C6 C11 122.3(3) . .
C8 C7 C6 118.4(4) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
N4 C8 C7 125.4(4) . .
N4 C8 H8 117.3 . .
C7 C8 H8 117.3 . .
C10 C9 C14 118.8(4) . .
C10 C9 C2 120.8(3) . .
C14 C9 C2 120.4(4) . .
C9 C10 C11 121.5(3) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C12 C11 C10 118.1(4) . .
C12 C11 C6 120.8(4) . .
C10 C11 C6 121.1(3) . .
C13 C12 C11 120.7(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 121.4(4) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C9 119.6(4) . .
C13 C14 H14 120.2 . .
C9 C14 H14 120.2 . .
C15 O1 Cu1 131.4(3) . .
C15 O1 H1O 103.1 . .
Cu1 O1 H1O 103.8 . .
O1 C15 H15A 109.3 . .
O1 C15 H15B 108.1 . .
H15A C15 H15B 109.5 . .
O1 C15 H15C 111.0 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.060(3) 9_655
Cu1 N3 2.060(3) 2_655
Cu1 N1 2.084(3) .
Cu1 N1 2.084(3) 10
Cu1 F1 2.217(2) .
Cu1 O1 2.274(4) .
Cu1 O1 2.274(4) 10
Si1 F3 1.683(2) 9_655
Si1 F3 1.683(2) .
Si1 F1 1.683(2) .
Si1 F1 1.683(2) 9_655
Si1 F2 1.694(2) 9_655
Si1 F2 1.694(2) .
Si2 F5 1.7542(16) 2
Si2 F5 1.7542(16) .
Si2 F5 1.7542(16) 4
Si2 F5 1.7542(16) 3
Si2 F4 1.755(3) .
Si2 F6 1.758(3) .
N1 C1 1.330(4) .
N1 N2 1.354(4) .
N2 C4 1.338(5) .
N3 C5 1.328(4) .
N3 N4 1.345(3) .
N3 Cu1 2.060(3) 9_655
N4 C8 1.332(5) .
C1 C2 1.404(5) .
C1 H1 0.9500 .
C2 C3 1.384(5) .
C2 C9 1.476(5) .
C3 C4 1.378(6) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C5 C6 1.410(5) .
C5 H5 0.9500 .
C6 C7 1.383(5) .
C6 C11 1.468(5) .
C7 C8 1.376(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.393(5) .
C9 C14 1.402(5) .
C10 C11 1.395(5) .
C10 H10 0.9500 .
C11 C12 1.393(5) .
C12 C13 1.371(6) .
C12 H12 0.9500 .
C13 C14 1.374(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
O1 C15 1.283(5) .
O1 O1 1.317(9) 10
O1 H1O 0.8500 .
C15 O1 1.283(5) 10
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
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_1
_geom_torsion_site_symmetry_4
N3 Cu1 N1 C1 -75.2(3) 2_655 .
N1 Cu1 N1 C1 96.4(3) 10 .
F1 Cu1 N1 C1 10.4(3) . .
O1 Cu1 N1 C1 -158.9(3) . .
O1 Cu1 N1 C1 176.1(3) 10 .
N3 Cu1 N1 N2 112.2(3) 2_655 .
N1 Cu1 N1 N2 -76.2(3) 10 .
F1 Cu1 N1 N2 -162.2(2) . .
O1 Cu1 N1 N2 28.5(3) . .
O1 Cu1 N1 N2 3.6(3) 10 .
C1 N1 N2 C4 -0.9(5) . .
Cu1 N1 N2 C4 172.0(3) . .
C5 N3 N4 C8 -0.2(5) . .
Cu1 N3 N4 C8 -173.4(3) 9_655 .
N2 N1 C1 C2 1.7(6) . .
Cu1 N1 C1 C2 -170.5(3) . .
N1 C1 C2 C3 -0.6(6) . .
N1 C1 C2 C9 178.9(3) . .
C1 C2 C3 C4 -1.1(6) . .
C9 C2 C3 C4 179.4(4) . .
N1 N2 C4 C3 -0.9(7) . .
C2 C3 C4 N2 2.0(7) . .
N4 N3 C5 C6 -1.4(5) . .
Cu1 N3 C5 C6 171.0(3) 9_655 .
N3 C5 C6 C7 1.7(5) . .
N3 C5 C6 C11 -178.7(3) . .
C5 C6 C7 C8 -0.6(5) . .
C11 C6 C7 C8 179.9(4) . .
N3 N4 C8 C7 1.3(6) . .
C6 C7 C8 N4 -0.9(7) . .
C3 C2 C9 C10 152.9(4) . .
C1 C2 C9 C10 -26.6(5) . .
C3 C2 C9 C14 -28.1(5) . .
C1 C2 C9 C14 152.4(4) . .
C14 C9 C10 C11 0.8(5) . .
C2 C9 C10 C11 179.9(3) . .
C9 C10 C11 C12 -1.6(5) . .
C9 C10 C11 C6 178.5(3) . .
C7 C6 C11 C12 27.2(5) . .
C5 C6 C11 C12 -152.3(4) . .
C7 C6 C11 C10 -152.8(4) . .
C5 C6 C11 C10 27.6(5) . .
C10 C11 C12 C13 1.6(6) . .
C6 C11 C12 C13 -178.4(4) . .
C11 C12 C13 C14 -0.9(6) . .
C12 C13 C14 C9 0.1(6) . .
C10 C9 C14 C13 -0.1(6) . .
C2 C9 C14 C13 -179.1(4) . .
N3 Cu1 O1 C15 38.3(6) 9_655 .
N3 Cu1 O1 C15 123.0(6) 2_655 .
N1 Cu1 O1 C15 -143.1(6) . .
N1 Cu1 O1 C15 -59.4(6) 10 .
F1 Cu1 O1 C15 177.7(4) . .
O1 Cu1 O1 C15 -10.7(6) 10 .
N3 Cu1 O1 O1 48.96(9) 9_655 10
N3 Cu1 O1 O1 133.65(9) 2_655 10
N1 Cu1 O1 O1 -132.41(9) . 10
N1 Cu1 O1 O1 -48.69(9) 10 10
F1 Cu1 O1 O1 -171.6(5) . 10
Cu1 O1 C15 O1 11.9(6) . 10
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 63 15 CH3OH
2 0.000 0.000 0.500 190 53 '3 CH3OH'
3 0.000 0.500 0.250 68 18 CH3OH
4 0.000 0.500 0.750 68 18 CH3OH
5 0.500 0.500 0.000 190 53 '3 CH3OH'
6 0.500 0.500 0.500 63 15 CH3OH
7 0.500 1.000 0.250 68 18 CH3OH
8 0.500 1.000 0.750 68 18 CH3OH
