#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/98/7109810.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_7109810
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 N16 O2 Si, F6 Si0.50 Sn0.50, 3(C H4 O)'
_chemical_formula_sum            'C61 H60 Cu2 F12 N16 O5 Si1.5 Sn0.5'
_chemical_formula_weight         1553.81
_chemical_name_systematic
;
μ-Hexafluorosilicato-tetrakis[μ-1,3-bis(pyridazin-4-yl)benzene-
κ²N²:N^2'^]-dimethanol-dicopper(II) 
Hexafluorosilicate/Hexafluorostannate(IV) 0.50:0.50, 
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                   17.2903(3)
_cell_length_b                   17.2903(3)
_cell_length_c                   20.5440(10)
_cell_measurement_reflns_used    15247
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.54
_cell_volume                     6141.7(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15247
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.7768
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0500
_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)+(0.0779P)²+2.1511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                2078
_reflns_number_total             3236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45271a.txt
_cod_data_source_block           (1c)
_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_original_formula_sum        'C61 H60 Cu2 F12 N16 O5 Si1.50 Sn0.50'
_cod_database_code               7109810
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 0.64233(4) 0.17438(3) 0.0000 0.0427(3) Uani 1 2 d S
Si1 Si 0.5000 0.0000 0.0000 0.0192(4) Uani 1 4 d S
F1 F 0.56227(14) 0.07447(14) 0.0000 0.0276(6) Uani 1 2 d S
F2 F 0.5000 0.0000 0.08166(13) 0.0270(6) Uani 1 2 d S
F3 F 0.42614(14) 0.06233(14) 0.0000 0.0252(6) Uani 1 2 d S
Si2 Si 0.0000 0.0000 0.24762(4) 0.0257(3) Uani 0.496(3) 4 d SP
Sn2 Sn 0.0000 0.0000 0.24762(4) 0.0257(3) Uani 0.504(3) 4 d SP
F4 F 0.07892(13) 0.06882(12) 0.24745(9) 0.0381(5) Uani 1 1 d .
F5 F 0.0000 0.0000 0.3353(2) 0.0337(10) Uani 1 4 d S
F6 F 0.0000 0.0000 0.1594(2) 0.0422(11) Uani 1 4 d S
N1 N 0.56955(18) 0.22176(17) 0.06898(18) 0.0416(9) Uani 1 1 d .
N2 N 0.5778(2) 0.29780(18) 0.0769(2) 0.0551(10) Uani 1 1 d .
N3 N 0.29450(18) -0.11297(18) 0.06946(19) 0.0467(9) Uani 1 1 d .
N4 N 0.2214(2) -0.1370(2) 0.0786(2) 0.0642(12) Uani 1 1 d .
C1 C 0.5125(2) 0.1855(2) 0.0986(2) 0.0433(11) Uani 1 1 d .
H1 H 0.5091 0.1310 0.0928 0.052 Uiso 1 1 calc R
C2 C 0.4565(2) 0.2205(2) 0.1377(2) 0.0465(11) Uani 1 1 d .
C3 C 0.4680(3) 0.3001(3) 0.1453(2) 0.0599(14) Uani 1 1 d .
H3 H 0.4340 0.3301 0.1714 0.072 Uiso 1 1 calc R
C4 C 0.5289(3) 0.3336(3) 0.1147(3) 0.0665(15) Uani 1 1 d .
H4 H 0.5365 0.3874 0.1213 0.080 Uiso 1 1 calc R
C5 C 0.3189(2) -0.0497(2) 0.0982(2) 0.0419(10) Uani 1 1 d .
H5 H 0.3713 -0.0351 0.0916 0.050 Uiso 1 1 calc R
C6 C 0.2728(2) -0.0018(3) 0.1382(2) 0.0461(11) Uani 1 1 d .
C7 C 0.1980(2) -0.0268(3) 0.1469(2) 0.0598(13) Uani 1 1 d .
H7 H 0.1623 0.0007 0.1734 0.072 Uiso 1 1 calc R
C8 C 0.1772(3) -0.0946(4) 0.1149(3) 0.0782(18) Uani 1 1 d .
H8 H 0.1254 -0.1116 0.1202 0.094 Uiso 1 1 calc R
C9 C 0.3927(2) 0.1770(3) 0.1688(2) 0.0459(11) Uani 1 1 d .
C10 C 0.3643(2) 0.1093(2) 0.14056(19) 0.0415(10) Uani 1 1 d .
H10 H 0.3870 0.0903 0.1016 0.050 Uiso 1 1 calc R
C11 C 0.3033(2) 0.0696(3) 0.1688(2) 0.0460(11) Uani 1 1 d .
C12 C 0.2725(3) 0.0981(3) 0.2273(2) 0.0652(16) Uani 1 1 d .
H12 H 0.2311 0.0713 0.2477 0.078 Uiso 1 1 calc R
C13 C 0.3010(4) 0.1633(4) 0.2550(2) 0.0777(19) Uani 1 1 d .
H13 H 0.2793 0.1817 0.2946 0.093 Uiso 1 1 calc R
C14 C 0.3600(3) 0.2024(3) 0.2269(2) 0.0649(15) Uani 1 1 d .
H14 H 0.3794 0.2478 0.2471 0.078 Uiso 1 1 calc R
O1 O 0.7268(3) 0.2689(3) 0.0303(3) 0.0528(15) Uani 0.50 1 d P
H1O H 0.7038 0.2909 0.0618 0.079 Uiso 0.50 1 d PR
C15 C 0.7582(4) 0.3249(4) 0.0000 0.084(3) Uani 1 2 d S
H15A H 0.7902 0.3536 0.0295 0.125 Uiso 0.50 1 d PR
H15B H 0.7895 0.3045 -0.0346 0.125 Uiso 0.50 1 d PR
H15C H 0.7193 0.3583 -0.0179 0.125 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'
Sn Sn -0.6537 1.4246 '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
N1 Cu1 N1 86.69(18) 10 .
N1 Cu1 N3 92.96(14) 10 9_655
N1 Cu1 N3 171.89(12) . 9_655
N1 Cu1 N3 171.89(12) 10 2_655
N1 Cu1 N3 92.96(14) . 2_655
N3 Cu1 N3 86.26(19) 9_655 2_655
N1 Cu1 F1 85.90(10) 10 .
N1 Cu1 F1 85.90(10) . .
N3 Cu1 F1 86.00(10) 9_655 .
N3 Cu1 F1 86.00(10) 2_655 .
N1 Cu1 O1 85.33(17) 10 10
N1 Cu1 O1 107.10(17) . 10
N3 Cu1 O1 80.93(17) 9_655 10
N3 Cu1 O1 102.49(18) 2_655 10
F1 Cu1 O1 163.83(14) . 10
N1 Cu1 O1 107.10(17) 10 .
N1 Cu1 O1 85.33(17) . .
N3 Cu1 O1 102.49(18) 9_655 .
N3 Cu1 O1 80.93(17) 2_655 .
F1 Cu1 O1 163.83(14) . .
F3 Si1 F3 180.0 . 9_655
F3 Si1 F2 90.0 . .
F3 Si1 F2 90.0 9_655 .
F3 Si1 F2 90.0 . 9_655
F3 Si1 F2 90.0 9_655 9_655
F2 Si1 F2 180.0 . 9_655
F3 Si1 F1 89.75(12) . .
F3 Si1 F1 90.25(12) 9_655 .
F2 Si1 F1 90.0 . .
F2 Si1 F1 90.0 9_655 .
F3 Si1 F1 90.25(12) . 9_655
F3 Si1 F1 89.75(12) 9_655 9_655
F2 Si1 F1 90.0 . 9_655
F2 Si1 F1 90.0 9_655 9_655
F1 Si1 F1 180.0 . 9_655
Si1 F1 Cu1 178.80(15) . .
F5 Si2 F4 90.10(6) . .
F5 Si2 F4 90.10(6) . 4
F4 Si2 F4 90.0 . 4
F5 Si2 F4 90.11(6) . 2
F4 Si2 F4 179.79(13) . 2
F4 Si2 F4 90.0 4 2
F5 Si2 F4 90.10(6) . 3
F4 Si2 F4 90.0 . 3
F4 Si2 F4 179.79(13) 4 3
F4 Si2 F4 90.0 2 3
F5 Si2 F6 180.0 . .
F4 Si2 F6 89.90(6) . .
F4 Si2 F6 89.90(6) 4 .
F4 Si2 F6 89.89(6) 2 .
F4 Si2 F6 89.90(6) 3 .
C1 N1 N2 119.6(4) . .
C1 N1 Cu1 125.7(3) . .
N2 N1 Cu1 114.2(3) . .
C4 N2 N1 118.1(4) . .
C5 N3 N4 119.8(4) . .
C5 N3 Cu1 124.3(2) . 9_655
N4 N3 Cu1 115.5(3) . 9_655
C8 N4 N3 117.4(4) . .
N1 C1 C2 125.3(4) . .
N1 C1 H1 117.4 . .
C2 C1 H1 117.4 . .
C1 C2 C3 113.1(4) . .
C1 C2 C9 123.0(4) . .
C3 C2 C9 123.9(4) . .
C4 C3 C2 118.6(4) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
N2 C4 C3 125.2(4) . .
N2 C4 H4 117.4 . .
C3 C4 H4 117.4 . .
N3 C5 C6 124.7(4) . .
N3 C5 H5 117.7 . .
C6 C5 H5 117.7 . .
C7 C6 C5 114.9(5) . .
C7 C6 C11 122.7(4) . .
C5 C6 C11 122.3(4) . .
C6 C7 C8 116.4(4) . .
C6 C7 H7 121.8 . .
C8 C7 H7 121.8 . .
N4 C8 C7 126.7(4) . .
N4 C8 H8 116.7 . .
C7 C8 H8 116.7 . .
C14 C9 C10 118.5(5) . .
C14 C9 C2 120.9(4) . .
C10 C9 C2 120.6(4) . .
C11 C10 C9 120.7(4) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 118.2(5) . .
C10 C11 C6 120.4(4) . .
C12 C11 C6 121.4(4) . .
C13 C12 C11 120.9(5) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C14 C13 C12 120.6(5) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C9 121.1(5) . .
C13 C14 H14 119.5 . .
C9 C14 H14 119.5 . .
C15 O1 Cu1 133.2(4) . .
C15 O1 H1O 103.3 . .
Cu1 O1 H1O 103.3 . .
O1 C15 H15A 109.3 . .
O1 C15 H15B 108.8 . .
H15A C15 H15B 109.5 . .
O1 C15 H15C 110.3 . .
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 N1 2.065(3) 10
Cu1 N1 2.065(3) .
Cu1 N3 2.087(4) 9_655
Cu1 N3 2.087(4) 2_655
Cu1 F1 2.214(2) .
Cu1 O1 2.278(5) 10
Cu1 O1 2.278(5) .
Si1 F3 1.671(2) .
Si1 F3 1.671(2) 9_655
Si1 F2 1.678(3) .
Si1 F2 1.678(3) 9_655
Si1 F1 1.678(2) .
Si1 F1 1.678(2) 9_655
Si2 F5 1.801(4) .
Si2 F4 1.811(2) .
Si2 F4 1.811(2) 4
Si2 F4 1.811(2) 2
Si2 F4 1.811(2) 3
Si2 F6 1.813(4) .
N1 C1 1.318(5) .
N1 N2 1.332(4) .
N2 C4 1.305(6) .
N3 C5 1.312(5) .
N3 N4 1.343(4) .
N3 Cu1 2.087(4) 9_655
N4 C8 1.295(7) .
C1 C2 1.396(6) .
C1 H1 0.9500 .
C2 C3 1.399(6) .
C2 C9 1.480(6) .
C3 C4 1.356(7) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C5 C6 1.413(5) .
C5 H5 0.9500 .
C6 C7 1.376(6) .
C6 C11 1.482(6) .
C7 C8 1.391(7) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C14 1.391(6) .
C9 C10 1.396(6) .
C10 C11 1.386(6) .
C10 H10 0.9500 .
C11 C12 1.403(6) .
C12 C13 1.356(8) .
C12 H12 0.9500 .
C13 C14 1.354(8) .
C13 H13 0.9500 .
C14 H14 0.9500 .
O1 C15 1.273(7) .
O1 H1O 0.8500 .
C15 O1 1.273(7) 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
N1 Cu1 N1 C1 95.9(3) 10 .
N3 Cu1 N1 C1 -76.0(3) 2_655 .
F1 Cu1 N1 C1 9.7(3) . .
O1 Cu1 N1 C1 179.9(3) 10 .
O1 Cu1 N1 C1 -156.7(4) . .
N1 Cu1 N1 N2 -76.1(3) 10 .
N3 Cu1 N1 N2 112.0(3) 2_655 .
F1 Cu1 N1 N2 -162.2(3) . .
O1 Cu1 N1 N2 8.0(3) 10 .
O1 Cu1 N1 N2 31.4(3) . .
C1 N1 N2 C4 0.8(6) . .
Cu1 N1 N2 C4 173.3(3) . .
C5 N3 N4 C8 1.5(6) . .
Cu1 N3 N4 C8 -171.4(4) 9_655 .
N2 N1 C1 C2 1.6(6) . .
Cu1 N1 C1 C2 -169.9(3) . .
N1 C1 C2 C3 -2.3(6) . .
N1 C1 C2 C9 178.8(4) . .
C1 C2 C3 C4 0.8(6) . .
C9 C2 C3 C4 179.6(4) . .
N1 N2 C4 C3 -2.4(7) . .
C2 C3 C4 N2 1.5(8) . .
N4 N3 C5 C6 -1.6(6) . .
Cu1 N3 C5 C6 170.6(3) 9_655 .
N3 C5 C6 C7 1.3(6) . .
N3 C5 C6 C11 -179.3(4) . .
C5 C6 C7 C8 -0.9(6) . .
C11 C6 C7 C8 179.7(4) . .
N3 N4 C8 C7 -1.3(8) . .
C6 C7 C8 N4 1.1(8) . .
C1 C2 C9 C14 151.6(4) . .
C3 C2 C9 C14 -27.2(6) . .
C1 C2 C9 C10 -28.1(6) . .
C3 C2 C9 C10 153.2(4) . .
C14 C9 C10 C11 1.9(6) . .
C2 C9 C10 C11 -178.4(4) . .
C9 C10 C11 C12 -1.7(6) . .
C9 C10 C11 C6 179.3(3) . .
C7 C6 C11 C10 -154.1(4) . .
C5 C6 C11 C10 26.6(6) . .
C7 C6 C11 C12 27.0(6) . .
C5 C6 C11 C12 -152.4(4) . .
C10 C11 C12 C13 0.8(6) . .
C6 C11 C12 C13 179.8(4) . .
C11 C12 C13 C14 -0.1(7) . .
C12 C13 C14 C9 0.3(8) . .
C10 C9 C14 C13 -1.2(7) . .
C2 C9 C14 C13 179.1(4) . .
N1 Cu1 O1 O1 -48.77(10) 10 10
N1 Cu1 O1 O1 -133.84(10) . 10
N3 Cu1 O1 O1 48.32(10) 9_655 10
N3 Cu1 O1 O1 132.40(11) 2_655 10
F1 Cu1 O1 O1 168.8(6) . 10
N1 Cu1 O1 C15 -33.7(8) 10 .
N1 Cu1 O1 C15 -118.8(7) . .
N3 Cu1 O1 C15 63.4(8) 9_655 .
N3 Cu1 O1 C15 147.5(8) 2_655 .
F1 Cu1 O1 C15 -176.1(6) . .
O1 Cu1 O1 C15 15.1(8) 10 .
Cu1 O1 C15 O1 -16.7(9) . 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 0.000 192 56 '3 CH3OH'
2 0.000 0.000 0.500 67 16 CH3OH
3 0.000 0.500 0.250 69 18 CH3OH
4 0.000 0.500 0.750 69 18 CH3OH
5 0.500 0.500 0.500 192 56 '3 CH3OH'
6 0.500 0.500 0.000 67 16 CH3OH
7 0.500 0.000 0.250 69 18 CH3OH
8 0.500 0.000 0.750 69 18 CH3OH
