#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:10:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179616 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/80/4508066.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_4508066
loop_
_publ_author_name
'Tian, Chongbin'
'Lin, Zujin'
'Du, Shaowu'
_publ_section_title
;
 Three New Three-Dimensional Frameworks Based on Hepta-, Hexa-, and
 Pentanuclear Cobalt Clusters Derived from Substituted Isophthalic Acids:
 Synthesis, Structures, and Magnetic Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3746
_journal_paper_doi               10.1021/cg4007789
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C54 H45 Co7 N0 O36'
_chemical_formula_weight         1682.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   17.2454(8)
_cell_length_b                   17.2454(8)
_cell_length_c                   84.294(6)
_cell_measurement_temperature    293(2)
_cell_volume                     21711(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 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       108
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            47535
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             10080
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.1000
_platon_squeeze_details
;
;
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1010P)²+133.6988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                4924
_reflns_number_total             5501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4007789_si_003.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4508066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Co1 Co 1.29906(3) 0.78075(3) 0.058931(5) 0.01761(15) Uani 1 1 d . . .
Co2 Co 1.24154(3) 0.77970(3) 0.020791(5) 0.01805(15) Uani 1 1 d . . .
Co3 Co 1.3333 0.6667 0.025584(8) 0.01600(18) Uani 1 3 d S . .
O5 O 1.49729(16) 1.15582(16) -0.00900(3) 0.0256(5) Uani 1 1 d . . .
O6 O 1.64764(16) 1.22939(16) -0.00961(3) 0.0219(5) Uani 1 1 d . . .
O7 O 1.40630(17) 0.88879(17) 0.04817(3) 0.0281(5) Uani 1 1 d . . .
O8 O 1.33770(18) 0.90851(17) 0.02717(3) 0.0295(6) Uani 1 1 d . . .
O9 O 1.26048(16) 0.70811(15) 0.03862(2) 0.0180(4) Uani 1 1 d . . .
O10 O 1.2117(2) 0.8422(2) 0.00222(3) 0.0392(7) Uani 1 1 d . . .
O12 O 1.7112(3) 1.1673(3) 0.04766(5) 0.098(2) Uani 1 1 d . . .
C10 C 1.5720(2) 1.1749(2) -0.00331(4) 0.0201(6) Uani 1 1 d . . .
C11 C 1.5717(2) 1.1327(2) 0.01235(4) 0.0198(6) Uani 1 1 d . . .
C12 C 1.6462(3) 1.1718(3) 0.02251(5) 0.0322(8) Uani 1 1 d . . .
H12A H 1.6981 1.2237 0.0195 0.039 Uiso 1 1 calc R . .
C13 C 1.4938(2) 1.0555(2) 0.01697(4) 0.0206(6) Uani 1 1 d . . .
H13A H 1.4441 1.0306 0.0103 0.025 Uiso 1 1 calc R . .
C14 C 1.4048(2) 0.9313(2) 0.03609(4) 0.0227(6) Uani 1 1 d . . .
C15 C 1.4900(2) 1.0153(2) 0.03161(4) 0.0242(7) Uani 1 1 d . . .
C16 C 1.5634(3) 1.0529(3) 0.04161(5) 0.0401(10) Uani 1 1 d . . .
H16A H 1.5612 1.0260 0.0513 0.048 Uiso 1 1 calc R . .
C17 C 1.6414(3) 1.1319(3) 0.03710(5) 0.0482(12) Uani 1 1 d . . .
C18 C 1.7895(7) 1.2465(8) 0.04342(12) 0.140(4) Uani 1 1 d U . .
H18A H 1.8329 1.2635 0.0518 0.210 Uiso 1 1 calc R . .
H18B H 1.7757 1.2934 0.0418 0.210 Uiso 1 1 calc R . .
H18C H 1.8135 1.2368 0.0338 0.210 Uiso 1 1 calc R . .
O1 O 1.22126(18) 0.65365(17) 0.07040(3) 0.0262(5) Uani 1 1 d U . .
O2 O 1.16727(17) 0.51925(17) 0.08062(3) 0.0254(5) Uani 1 1 d U . .
O3 O 1.10937(18) 0.80845(16) 0.13222(3) 0.0263(5) Uani 1 1 d U A .
O4 O 1.14650(19) 0.86276(17) 0.10729(3) 0.0275(5) Uani 1 1 d U A .
C1 C 1.1869(3) 0.6006(2) 0.08181(4) 0.0245(7) Uani 1 1 d U A .
C2 C 1.1711(5) 0.6304(3) 0.09762(5) 0.0530(14) Uani 1 1 d U . .
C3 C 1.1615(3) 0.7058(3) 0.09946(4) 0.0313(8) Uani 1 1 d U A .
C8 C 1.1330(3) 0.8063(2) 0.11809(4) 0.0272(7) Uani 1 1 d U . .
C4 C 1.1626(5) 0.7374(6) 0.11513(9) 0.0223(14) Uani 0.574(6) 1 d PU A 1
C5 C 1.1724(6) 0.6935(6) 0.12827(7) 0.0372(18) Uani 0.574(6) 1 d PU A 1
H5A H 1.1675 0.7114 0.1385 0.045 Uiso 0.574(6) 1 calc PR A 1
C6 C 1.1890(7) 0.6248(7) 0.12625(9) 0.047(2) Uani 0.574(6) 1 d PU A 1
C7 C 1.1912(6) 0.5934(6) 0.11107(8) 0.0368(18) Uani 0.574(6) 1 d PU A 1
H7A H 1.2058 0.5486 0.1097 0.044 Uiso 0.574(6) 1 calc PR A 1
O11 O 1.2035(6) 0.5848(5) 0.13930(6) 0.067(2) Uani 0.574(6) 1 d PU A 1
C19 C 1.2280(13) 0.6347(13) 0.15383(18) 0.113(5) Uani 0.574(6) 1 d PU A 1
H19D H 1.2364 0.6006 0.1620 0.136 Uiso 0.574(6) 1 calc PR A 1
H19E H 1.1813 0.6464 0.1569 0.136 Uiso 0.574(6) 1 calc PR A 1
H19F H 1.2826 0.6903 0.1523 0.136 Uiso 0.574(6) 1 calc PR A 1
C4A C 1.1196(10) 0.7149(7) 0.11355(12) 0.029(2) Uani 0.426(6) 1 d PU A 2
C5A C 1.0870(11) 0.6487(7) 0.12548(13) 0.054(4) Uani 0.426(6) 1 d PU A 2
H5AA H 1.0675 0.6593 0.1351 0.065 Uiso 0.426(6) 1 calc PR A 2
C6A C 1.0839(13) 0.5666(8) 0.12284(14) 0.069(4) Uani 0.426(6) 1 d PU A 2
C7A C 1.1169(10) 0.5524(7) 0.10870(13) 0.045(3) Uani 0.426(6) 1 d PU A 2
H7AA H 1.1057 0.4953 0.1061 0.054 Uiso 0.426(6) 1 calc PR A 2
O11A O 1.0539(11) 0.5096(7) 0.13574(11) 0.102(5) Uani 0.426(6) 1 d PU A 2
C19A C 1.0486(13) 0.4269(9) 0.13391(19) 0.076(4) Uani 0.426(6) 1 d PU A 2
H19A H 1.0283 0.3938 0.1436 0.091 Uiso 0.426(6) 1 calc PR A 2
H19B H 1.1067 0.4359 0.1313 0.091 Uiso 0.426(6) 1 calc PR A 2
H19C H 1.0073 0.3941 0.1256 0.091 Uiso 0.426(6) 1 calc PR A 2
H3A H 1.163(3) 0.739(3) 0.0904(6) 0.031(10) Uiso 1 1 d U . .
H9 H 1.213(3) 0.662(3) 0.0398(5) 0.024(10) Uiso 1 1 d . . .
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'
Co Co 0.3494 0.9721 '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
O9 Co1 O2 164.80(10) . 3_775
O9 Co1 O7 93.19(10) . .
O2 Co1 O7 89.72(10) 3_775 .
O9 Co1 O4 96.83(10) . 16_544
O2 Co1 O4 96.80(10) 3_775 16_544
O7 Co1 O4 105.13(11) . 16_544
O9 Co1 O1 84.54(9) . .
O2 Co1 O1 87.64(10) 3_775 .
O7 Co1 O1 160.09(11) . .
O4 Co1 O1 94.78(11) 16_544 .
O3 Co2 O8 95.56(11) 16_544 .
O3 Co2 O9 87.37(10) 16_544 .
O8 Co2 O9 99.81(10) . .
O3 Co2 O10 91.00(12) 16_544 .
O8 Co2 O10 85.04(11) . .
O9 Co2 O10 175.01(11) . .
O3 Co2 O5 94.17(10) 16_544 20_565
O8 Co2 O5 166.76(10) . 20_565
O9 Co2 O5 89.58(10) . 20_565
O10 Co2 O5 85.83(11) . 20_565
O3 Co2 O6 169.73(10) 16_544 19_875
O8 Co2 O6 85.97(11) . 19_875
O9 Co2 O6 82.36(9) . 19_875
O10 Co2 O6 99.26(11) . 19_875
O5 Co2 O6 86.06(9) 20_565 19_875
O9 Co3 O9 93.92(9) . 3_775
O9 Co3 O9 93.92(9) . 2_755
O9 Co3 O9 93.92(9) 3_775 2_755
O9 Co3 O6 84.76(9) . 19_875
O9 Co3 O6 97.28(9) 3_775 19_875
O9 Co3 O6 168.79(9) 2_755 19_875
O9 Co3 O6 97.28(9) . 20_565
O9 Co3 O6 168.79(9) 3_775 20_565
O9 Co3 O6 84.76(9) 2_755 20_565
O6 Co3 O6 84.37(10) 19_875 20_565
O9 Co3 O6 168.79(9) . 21_645
O9 Co3 O6 84.76(9) 3_775 21_645
O9 Co3 O6 97.28(9) 2_755 21_645
O6 Co3 O6 84.37(10) 19_875 21_645
O6 Co3 O6 84.37(10) 20_565 21_645
C10 O5 Co2 128.0(2) . 21_655
C10 O6 Co3 123.5(2) . 19_875
C10 O6 Co2 136.5(2) . 19_875
Co3 O6 Co2 90.88(8) 19_875 19_875
C14 O7 Co1 127.5(2) . .
C14 O8 Co2 127.2(2) . .
Co1 O9 Co3 126.85(12) . .
Co1 O9 Co2 110.19(11) . .
Co3 O9 Co2 97.24(9) . .
Co1 O9 H9 111(3) . .
Co3 O9 H9 104(3) . .
Co2 O9 H9 106(3) . .
C17 O12 C18 118.1(5) . .
O5 C10 O6 124.7(3) . .
O5 C10 C11 116.9(3) . .
O6 C10 C11 118.3(3) . .
C13 C11 C12 120.1(3) . .
C13 C11 C10 118.4(3) . .
C12 C11 C10 121.4(3) . .
C17 C12 C11 119.2(3) . .
C17 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C11 C13 C15 120.2(3) . .
C11 C13 H13A 119.9 . .
C15 C13 H13A 119.9 . .
O7 C14 O8 125.4(3) . .
O7 C14 C15 117.9(3) . .
O8 C14 C15 116.7(3) . .
C16 C15 C13 120.0(3) . .
C16 C15 C14 121.4(3) . .
C13 C15 C14 118.6(3) . .
C15 C16 C17 119.8(3) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
O12 C17 C12 122.2(4) . .
O12 C17 C16 117.2(4) . .
C12 C17 C16 120.6(4) . .
O12 C18 H18A 109.5 . .
O12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C1 O1 Co1 156.6(2) . .
C1 O2 Co1 101.7(2) . 2_755
C8 O3 Co2 132.9(2) . 16_544
C8 O4 Co1 127.5(2) . 16_544
O1 C1 O2 120.8(3) . .
O1 C1 C2 122.2(3) . .
O2 C1 C2 116.9(3) . .
C3 C2 C7 119.7(4) . .
C3 C2 C1 122.8(3) . .
C7 C2 C1 115.3(4) . .
C3 C2 C7A 116.7(5) . .
C7 C2 C7A 45.0(6) . .
C1 C2 C7A 112.4(5) . .
C2 C3 C4 118.2(4) . .
C2 C3 C4A 119.5(5) . .
C4 C3 C4A 26.4(4) . .
C2 C3 H3A 119(3) . .
C4 C3 H3A 122(3) . .
C4A C3 H3A 118(3) . .
O3 C8 O4 126.3(3) . .
O3 C8 C4A 112.5(5) . .
O4 C8 C4A 119.3(5) . .
O3 C8 C4 114.5(4) . .
O4 C8 C4 118.3(4) . .
C4A C8 C4 24.8(4) . .
C5 C4 C3 120.6(6) . .
C5 C4 C8 117.9(6) . .
C3 C4 C8 120.2(6) . .
C6 C5 C4 120.4(6) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 O11 120.1(7) . .
C5 C6 C7 120.7(6) . .
O11 C6 C7 119.2(6) . .
C6 C7 C2 119.6(6) . .
C6 C7 H7A 120.2 . .
C2 C7 H7A 120.2 . .
C6 O11 C19 116.9(10) . .
O11 C19 H19D 109.5 . .
O11 C19 H19E 109.5 . .
H19D C19 H19E 109.5 . .
O11 C19 H19F 109.5 . .
H19D C19 H19F 109.5 . .
H19E C19 H19F 109.5 . .
C5A C4A C3 121.3(8) . .
C5A C4A C8 116.8(8) . .
C3 C4A C8 119.7(8) . .
C6A C5A C4A 120.0(9) . .
C6A C5A H5AA 120.0 . .
C4A C5A H5AA 120.0 . .
O11A C6A C7A 126.0(9) . .
O11A C6A C5A 113.8(9) . .
C7A C6A C5A 119.9(9) . .
C6A C7A C2 119.7(8) . .
C6A C7A H7AA 120.1 . .
C2 C7A H7AA 120.1 . .
C19A O11A C6A 116.9(9) . .
O11A C19A H19A 109.5 . .
O11A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
O11A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O9 2.027(2) .
Co1 O2 2.040(2) 3_775
Co1 O7 2.066(2) .
Co1 O4 2.112(2) 16_544
Co1 O1 2.144(2) .
Co2 O3 2.045(2) 16_544
Co2 O8 2.071(3) .
Co2 O9 2.072(2) .
Co2 O10 2.105(3) .
Co2 O5 2.110(2) 20_565
Co2 O6 2.206(2) 19_875
Co3 O9 2.048(2) .
Co3 O9 2.048(2) 3_775
Co3 O9 2.048(2) 2_755
Co3 O6 2.132(2) 19_875
Co3 O6 2.132(2) 20_565
Co3 O6 2.132(2) 21_645
O5 C10 1.256(4) .
O5 Co2 2.110(2) 21_655
O6 C10 1.280(4) .
O6 Co3 2.132(2) 19_875
O6 Co2 2.206(2) 19_875
O7 C14 1.263(4) .
O8 C14 1.266(4) .
O9 H9 0.81(5) .
O12 C17 1.370(5) .
O12 C18 1.405(10) .
C10 C11 1.506(4) .
C11 C13 1.393(5) .
C11 C12 1.404(5) .
C12 C17 1.392(5) .
C12 H12A 0.9300 .
C13 C15 1.400(4) .
C13 H13A 0.9300 .
C14 C15 1.508(5) .
C15 C16 1.383(5) .
C16 C17 1.406(6) .
C16 H16A 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O1 C1 1.253(4) .
O2 C1 1.273(4) .
O2 Co1 2.040(2) 2_755
O3 C8 1.265(4) .
O3 Co2 2.045(2) 16_544
O4 C8 1.267(4) .
O4 Co1 2.112(2) 16_544
C1 C2 1.501(5) .
C2 C3 1.400(5) .
C2 C7 1.426(8) .
C2 C7A 1.515(11) .
C3 C4 1.426(8) .
C3 C4A 1.439(11) .
C3 H3A 0.94(5) .
C8 C4A 1.523(10) .
C8 C4 1.529(8) .
C4 C5 1.399(10) .
C5 C6 1.363(10) .
C5 H5A 0.9300 .
C6 O11 1.385(8) .
C6 C7 1.397(10) .
C7 H7A 0.9300 .
O11 C19 1.434(16) .
C19 H19D 0.9600 .
C19 H19E 0.9600 .
C19 H19F 0.9600 .
C4A C5A 1.410(14) .
C5A C6A 1.407(13) .
C5A H5AA 0.9300 .
C6A O11A 1.382(13) .
C6A C7A 1.395(14) .
C7A H7AA 0.9300 .
O11A C19A 1.391(15) .
C19A H19A 0.9600 .
C19A H19B 0.9600 .
C19A H19C 0.9600 .
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 17 0 ' '
2 -0.003 0.228 0.001 27 5 ' '
3 0.003 0.772 -0.001 27 5 ' '
4 -0.333 0.333 0.083 517 82 ' '
5 0.000 0.000 0.250 519 82 ' '
6 0.333 0.667 0.417 517 82 ' '
7 0.000 0.000 0.500 17 0 ' '
8 0.003 0.231 0.499 27 5 ' '
9 -0.003 0.769 0.501 27 5 ' '
10 -0.333 0.333 0.583 517 82 ' '
11 0.000 0.000 0.750 520 82 ' '
12 0.333 0.667 0.917 517 82 ' '
13 0.103 0.439 0.166 28 5 ' '
14 0.103 0.663 0.666 28 5 ' '
15 0.105 0.672 0.168 27 5 ' '
16 0.105 0.433 0.668 27 5 ' '
17 0.234 1.005 0.001 27 5 ' '
18 0.234 0.228 0.501 27 5 ' '
19 0.230 0.234 -0.001 27 5 ' '
20 0.230 -0.004 0.499 26 5 ' '
21 0.339 0.900 0.166 28 5 ' '
22 0.339 0.439 0.666 28 5 ' '
23 0.331 0.435 0.168 27 5 ' '
24 0.334 0.667 0.167 17 0 ' '
25 0.334 0.667 0.667 17 0 ' '
26 0.331 0.896 0.668 27 5 ' '
27 0.436 0.330 0.332 27 5 ' '
28 0.436 0.106 0.832 27 5 ' '
29 0.439 0.100 0.334 27 5 ' '
30 0.439 0.339 0.834 28 5 ' '
31 0.567 0.895 0.168 28 5 ' '
32 0.567 0.672 0.668 27 5 ' '
33 0.563 0.662 0.166 27 5 ' '
34 0.563 0.901 0.666 28 5 ' '
35 0.672 0.105 0.332 27 5 ' '
36 0.672 0.566 0.832 27 5 ' '
37 0.667 0.334 0.333 17 0 ' '
38 0.664 0.563 0.334 28 5 ' '
39 0.664 0.102 0.834 28 5 ' '
40 0.667 0.334 0.833 18 0 ' '
41 0.766 0.995 -0.001 27 5 ' '
42 0.766 0.772 0.499 26 5 ' '
43 0.770 0.004 0.501 26 5 ' '
44 0.770 0.765 1.001 26 5 ' '
45 0.900 0.339 0.334 28 5 ' '
46 0.900 0.562 0.834 28 5 ' '
47 0.897 0.568 0.332 27 5 ' '
48 0.897 0.329 0.832 27 5 ' '
