#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002646.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_7002646
loop_
_publ_author_name
'Inglis, Ross'
'Taylor, Stephanie M.'
'Jones, Leigh F.'
'Papaefstathiou, Giannis S.'
'Perlepes, Spyros P.'
'Datta, Saiti'
'Hill, Stephen'
'Wernsdorfer, Wolfgang'
'Brechin, Euan K.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Twisting, bending, stretching: strategies for making ferromagnetic
 [MnIII3] triangles
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9157
_journal_paper_doi               10.1039/b911820a
_journal_year                    2009
_chemical_compound_source        'Ross Inglis, RI1404'
_chemical_formula_moiety
;
C48 H54 Cl1 Mn3 N6 O11, 0.5(C H4 O), 0.5(C4 H10 O)
;
_chemical_formula_sum            'C50.5 H61 Cl Mn3 N6 O12'
_chemical_formula_weight         1144.32
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-08-12
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.3010(3)
_cell_length_b                   13.3010(3)
_cell_length_c                   49.1441(19)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     7529.6(4)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52463
_diffrn_reflns_theta_full        27.948
_diffrn_reflns_theta_max         29.419
_diffrn_reflns_theta_min         1.243
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_recrystallization_method
;
Diffusion of Et₂O into MeOH solution.
;
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
Each solvent void is assumed to contain one molecule of MeOH and
one molecule of Et₂O.
;
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002428
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
6.38 9.43 4.45 1.11
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1056
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1056
_reflns_limit_h_max              8
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              66
_reflns_limit_l_min              0
_reflns_number_gt                3343
_reflns_number_total             4364
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0485
_oxford_refine_ls_scale          0.054700(10)
_oxford_reflns_number_all        4347
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'Eb8143 in R-3'
_cod_data_source_file            b911820a.txt
_cod_data_source_block           EB8143
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C50.5 H61 Cl1 Mn3 N6 O12'
_cod_database_code               7002646
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.60653(2) 0.43416(2) 0.584303(6) 0.0180 1.0000 Uani . . . . . . .
O2 O 0.85287(12) 0.54808(12) 0.58169(3) 0.0224 1.0000 Uani . . . . . . .
N3 N 0.76555(14) 0.55882(14) 0.59392(3) 0.0194 1.0000 Uani . . . . . . .
C4 C 0.79655(17) 0.64031(16) 0.61212(4) 0.0212 1.0000 Uani . . . . . . .
C5 C 0.92244(18) 0.71013(18) 0.62000(4) 0.0271 1.0000 Uani . . . . . . .
C6 C 0.9854(2) 0.8181(2) 0.60211(6) 0.0373 1.0000 Uani . . . . . . .
C7 C 0.70975(17) 0.66652(16) 0.62317(4) 0.0217 1.0000 Uani . . . . . . .
C8 C 0.59580(18) 0.61714(16) 0.61220(4) 0.0214 1.0000 Uani . . . . . . .
O9 O 0.55553(13) 0.53759(13) 0.59262(3) 0.0243 1.0000 Uani . . . . . . .
C10 C 0.52155(19) 0.65586(19) 0.62169(4) 0.0264 1.0000 Uani . . . . . . .
C11 C 0.5564(2) 0.7389(2) 0.64175(5) 0.0306 1.0000 Uani . . . . . . .
C12 C 0.6654(2) 0.7844(2) 0.65349(5) 0.0330 1.0000 Uani . . . . . . .
C13 C 0.7408(2) 0.74922(18) 0.64414(4) 0.0278 1.0000 Uani . . . . . . .
O14 O 0.6667 0.3333 0.57870(5) 0.0180 1.0000 Uani S T . . . . .
N15 N 0.62524(16) 0.49231(16) 0.54012(3) 0.0241 1.0000 Uani . . . . . . .
C16 C 0.5764(2) 0.41837(19) 0.51931(4) 0.0269 1.0000 Uani . . . . . . .
C17 C 0.5988(2) 0.4539(2) 0.49246(5) 0.0347 1.0000 Uani . . . . . . .
C18 C 0.6736(3) 0.5687(2) 0.48602(5) 0.0384 1.0000 Uani . U . . . . .
C19 C 0.7228(2) 0.6445(2) 0.50756(5) 0.0404 1.0000 Uani . . . . . . .
C20 C 0.6970(2) 0.6040(2) 0.53402(5) 0.0334 1.0000 Uani . . . . . . .
Cl23 Cl 0.6667 0.3333 0.644399(15) 0.0204 1.0000 Uani S T . . . . .
O24 O 0.59811(13) 0.38292(13) 0.63439(3) 0.0239 1.0000 Uani . . . . . . .
O25 O 0.6667 0.3333 0.67343(5) 0.0313 1.0000 Uani S T . . . . .
C210 C 0.6820(9) 0.5977(11) 0.4557(3) 0.0451 0.5000 Uani . U . 1 1 . .
C211 C 0.7173(9) 0.6242(10) 0.4584(3) 0.0434 0.5000 Uani D U . 1 2 . .
C220 C 0.7105(8) 0.5400(7) 0.43710(15) 0.0503 0.5000 Uani D U . 1 2 . .
C221 C 0.7685(8) 0.5779(9) 0.44173(17) 0.0598 0.5000 Uani . U . 1 1 . .
H51 H 0.9275 0.7301 0.6387 0.0346 1.0000 Uiso R . . . . . .
H52 H 0.9573 0.6606 0.6178 0.0340 1.0000 Uiso R . . . . . .
H63 H 1.0676 0.8567 0.6063 0.0568 1.0000 Uiso R . . . . . .
H62 H 0.9587 0.8747 0.6065 0.0568 1.0000 Uiso R . . . . . .
H61 H 0.9733 0.7970 0.5836 0.0571 1.0000 Uiso R . . . . . .
H101 H 0.4475 0.6268 0.6132 0.0298 1.0000 Uiso R . . . . . .
H111 H 0.5069 0.7650 0.6480 0.0332 1.0000 Uiso R . . . . . .
H121 H 0.6854 0.8375 0.6680 0.0369 1.0000 Uiso R . . . . . .
H131 H 0.8155 0.7810 0.6521 0.0314 1.0000 Uiso R . . . . . .
H161 H 0.5207 0.3369 0.5236 0.0362 1.0000 Uiso R . . . . . .
H171 H 0.5589 0.3936 0.4790 0.0472 1.0000 Uiso R . . . . . .
H191 H 0.7736 0.7211 0.5045 0.0473 1.0000 Uiso R . . . . . .
H201 H 0.7330 0.6583 0.5484 0.0385 1.0000 Uiso R . . . . . .
H2101 H 0.7004 0.6770 0.4540 0.0641 0.5000 Uiso R . . 1 1 . .
H2102 H 0.6073 0.5477 0.4467 0.0643 0.5000 Uiso R . . 1 1 . .
H2111 H 0.7945 0.6931 0.4597 0.0588 0.5000 Uiso R . . 1 2 . .
H2112 H 0.6633 0.6568 0.4513 0.0591 0.5000 Uiso R . . 1 2 . .
H2203 H 0.7534 0.5776 0.4205 0.0718 0.5000 Uiso R . . 1 2 . .
H2202 H 0.7592 0.5062 0.4451 0.0724 0.5000 Uiso R . . 1 2 . .
H2201 H 0.6409 0.4789 0.4331 0.0722 0.5000 Uiso R . . 1 2 . .
H2211 H 0.7986 0.6211 0.4251 0.1041 0.5000 Uiso R . . 1 1 . .
H2212 H 0.8437 0.6140 0.4545 0.1039 0.5000 Uiso R . . 1 1 . .
H2213 H 0.7497 0.5001 0.4390 0.1043 0.5000 Uiso R . . 1 1 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 7_655 Mn1 . Mn1 13_665 120.37(4) yes
O2 7_655 Mn1 . N3 . 169.60(6) yes
Mn1 13_665 Mn1 . N3 . 57.54(5) yes
O2 7_655 Mn1 . O9 . 93.12(6) yes
Mn1 13_665 Mn1 . O9 . 145.09(5) yes
N3 . Mn1 . O9 . 87.71(7) yes
O2 7_655 Mn1 . O14 . 89.89(4) yes
Mn1 13_665 Mn1 . O14 . 31.040(16) yes
N3 . Mn1 . O14 . 88.58(5) yes
O9 . Mn1 . O14 . 174.86(7) yes
O2 7_655 Mn1 . N15 . 97.31(6) yes
Mn1 13_665 Mn1 . N15 . 95.88(4) yes
N3 . Mn1 . N15 . 93.07(7) yes
O9 . Mn1 . N15 . 88.66(6) yes
O14 . Mn1 . N15 . 95.09(8) yes
O2 7_655 Mn1 . O24 . 86.58(6) yes
Mn1 13_665 Mn1 . O24 . 82.96(3) yes
N3 . Mn1 . O24 . 83.05(6) yes
O9 . Mn1 . O24 . 90.12(6) yes
O14 . Mn1 . O24 . 85.91(7) yes
N15 . Mn1 . O24 . 175.97(6) yes
Mn1 13_665 O2 . N3 . 112.21(10) yes
O2 . N3 . Mn1 . 114.28(11) yes
O2 . N3 . C4 . 116.96(16) yes
Mn1 . N3 . C4 . 128.33(14) yes
N3 . C4 . C5 . 118.80(18) yes
N3 . C4 . C7 . 119.50(17) yes
C5 . C4 . C7 . 121.59(17) yes
C4 . C5 . C6 . 110.50(18) yes
C4 . C5 . H51 . 108.9 no
C6 . C5 . H51 . 111.4 no
C4 . C5 . H52 . 108.1 no
C6 . C5 . H52 . 110.3 no
H51 . C5 . H52 . 107.5 no
C5 . C6 . H63 . 108.7 no
C5 . C6 . H62 . 110.5 no
H63 . C6 . H62 . 106.6 no
C5 . C6 . H61 . 110.1 no
H63 . C6 . H61 . 109.8 no
H62 . C6 . H61 . 111.0 no
C4 . C7 . C8 . 122.25(17) yes
C4 . C7 . C13 . 119.84(18) yes
C8 . C7 . C13 . 117.77(19) yes
C7 . C8 . O9 . 123.66(17) yes
C7 . C8 . C10 . 119.19(18) yes
O9 . C8 . C10 . 117.13(18) yes
C8 . O9 . Mn1 . 126.72(13) yes
C8 . C10 . C11 . 121.1(2) yes
C8 . C10 . H101 . 118.5 no
C11 . C10 . H101 . 120.3 no
C10 . C11 . C12 . 120.5(2) yes
C10 . C11 . H111 . 121.1 no
C12 . C11 . H111 . 118.4 no
C11 . C12 . C13 . 119.4(2) yes
C11 . C12 . H121 . 118.9 no
C13 . C12 . H121 . 121.6 no
C7 . C13 . C12 . 121.9(2) yes
C7 . C13 . H131 . 118.8 no
C12 . C13 . H131 . 119.2 no
Mn1 13_665 O14 . Mn1 7_655 117.92(3) yes
Mn1 13_665 O14 . Mn1 . 117.92(3) yes
Mn1 7_655 O14 . Mn1 . 117.92(3) yes
Mn1 . N15 . C16 . 123.23(14) yes
Mn1 . N15 . C20 . 119.15(15) yes
C16 . N15 . C20 . 117.30(19) yes
N15 . C16 . C17 . 122.3(2) yes
N15 . C16 . H161 . 117.8 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 120.6(2) yes
C16 . C17 . H171 . 115.6 no
C18 . C17 . H171 . 123.7 no
C17 . C18 . C19 . 116.6(2) yes
C17 . C18 . C210 . 115.1(5) yes
C19 . C18 . C210 . 128.0(5) yes
C17 . C18 . C19 . 116.6(2) yes
C17 . C18 . C211 . 129.3(5) yes
C19 . C18 . C211 . 113.9(4) yes
C18 . C19 . C20 . 120.2(2) yes
C18 . C19 . H191 . 120.5 no
C20 . C19 . H191 . 119.3 no
C19 . C20 . N15 . 122.9(2) yes
C19 . C20 . H201 . 118.0 no
N15 . C20 . H201 . 119.1 no
O24 7_655 Cl23 . O24 13_665 109.14(6) yes
O24 7_655 Cl23 . O24 . 109.14(6) yes
O24 13_665 Cl23 . O24 . 109.14(6) yes
O24 7_655 Cl23 . O25 . 109.80(6) yes
O24 13_665 Cl23 . O25 . 109.80(6) yes
O24 . Cl23 . O25 . 109.80(6) yes
Mn1 . O24 . Cl23 . 119.76(8) yes
C18 . C210 . C221 . 112.0(9) yes
C18 . C210 . H2101 . 107.9 no
C221 . C210 . H2101 . 111.3 no
C18 . C210 . H2102 . 110.4 no
C221 . C210 . H2102 . 106.5 no
H2101 . C210 . H2102 . 108.7 no
C18 . C211 . C220 . 113.3(9) yes
C18 . C211 . H2111 . 111.6 no
C220 . C211 . H2111 . 112.7 no
C18 . C211 . H2112 . 108.6 no
C220 . C211 . H2112 . 105.9 no
H2111 . C211 . H2112 . 104.1 no
C211 . C220 . H2203 . 113.5 no
C211 . C220 . H2202 . 103.9 no
H2203 . C220 . H2202 . 102.1 no
C211 . C220 . H2201 . 118.5 no
H2203 . C220 . H2201 . 110.9 no
H2202 . C220 . H2201 . 106.0 no
C210 . C221 . H2211 . 114.7 no
C210 . C221 . H2212 . 106.4 no
H2211 . C221 . H2212 . 102.5 no
C210 . C221 . H2213 . 117.4 no
H2211 . C221 . H2213 . 109.6 no
H2212 . C221 . H2213 . 104.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O2 7_655 1.9151(14) yes
Mn1 . Mn1 13_665 3.2455(5) yes
Mn1 . N3 . 1.9848(16) yes
Mn1 . O9 . 1.8583(14) yes
Mn1 . O14 . 1.8940(4) yes
Mn1 . N15 . 2.2763(17) yes
Mn1 . O24 . 2.5414(15) yes
O2 . N3 . 1.377(2) yes
N3 . C4 . 1.303(2) yes
C4 . C5 . 1.504(3) yes
C4 . C7 . 1.467(3) yes
C5 . C6 . 1.528(3) yes
C5 . H51 . 0.951 no
C5 . H52 . 0.982 no
C6 . H63 . 0.969 no
C6 . H62 . 1.002 no
C6 . H61 . 0.944 no
C7 . C8 . 1.423(3) yes
C7 . C13 . 1.410(3) yes
C8 . O9 . 1.329(2) yes
C8 . C10 . 1.402(3) yes
C10 . C11 . 1.376(3) yes
C10 . H101 . 0.957 no
C11 . C12 . 1.387(4) yes
C11 . H111 . 0.937 no
C12 . C13 . 1.380(3) yes
C12 . H121 . 0.942 no
C13 . H131 . 0.948 no
N15 . C16 . 1.340(3) yes
N15 . C20 . 1.338(3) yes
C16 . C17 . 1.383(3) yes
C16 . H161 . 0.982 no
C17 . C18 . 1.380(4) yes
C17 . H171 . 0.966 no
C18 . C19 . 1.380(4) yes
C18 . C210 . 1.529(13) yes
C18 . C19 . 1.380(4) yes
C18 . C211 . 1.514(13) yes
C19 . C20 . 1.383(3) yes
C19 . H191 . 0.910 no
C20 . H201 . 0.949 no
Cl23 . O24 7_655 1.4526(14) yes
Cl23 . O24 13_665 1.4526(14) yes
Cl23 . O24 . 1.4526(14) yes
Cl23 . O25 . 1.427(3) yes
C210 . C221 . 1.472(16) yes
C210 . H2101 . 0.959 no
C210 . H2102 . 0.984 no
C211 . C220 . 1.503(16) yes
C211 . H2111 . 0.979 no
C211 . H2112 . 1.066 no
C220 . H2203 . 0.978 no
C220 . H2202 . 1.034 no
C220 . H2201 . 0.896 no
C221 . H2211 . 0.966 no
C221 . H2212 . 1.071 no
C221 . H2213 . 0.945 no
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
1 0.000 0.000 0.500 164.4 61.3
2 0.333 0.667 0.167 168.3 61.6
3 0.667 0.333 0.833 168.3 61.6
