#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:40:36 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/79/4347908.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_4347908
loop_
_publ_author_name
'Wang, Xi'
'Chen, Min'
'Du, Miao'
_publ_section_title
;
 A Clear Insight into the Distinguishing CO2 Capture by Two Isostructural
 Dy(III)-Carboxylate Coordination Frameworks.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6352
_journal_page_last               6354
_journal_paper_doi               10.1021/acs.inorgchem.6b00760
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C73 H41 Dy2 O18'
_chemical_formula_weight         1531.06
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I m -3'
_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            6
_cell_length_a                   26.97190(10)
_cell_length_b                   26.97190(10)
_cell_length_c                   26.97190(10)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      70.7020
_cell_measurement_theta_min      4.6340
_cell_volume                     19621.61(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7536
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    6.344
_exptl_absorpt_correction_T_max  0.4704
_exptl_absorpt_correction_T_min  0.3358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4530
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0605
_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)+(0.1451P)²+19.5325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                2478
_reflns_number_total             3123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00760_si_002.cif
_cod_data_source_block           476-MOF
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value 'Constr' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'None' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Im-3
_cod_database_code               4347908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+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
Dy1 Dy 0.0000 0.5000 0.374373(19) 0.0419(3) Uani 1 4 d S
O1 O 0.06208(17) 0.43886(19) 0.39445(15) 0.0852(15) Uani 1 1 d .
O2 O 0.0643(3) 0.4678(3) 0.3198(3) 0.0588(18) Uani 0.50 1 d P
O2' O 0.0349(3) 0.4312(3) 0.3230(3) 0.071(2) Uani 0.50 1 d P
O3 O 0.0000 0.5000 0.4597(3) 0.067(2) Uani 1 4 d S
C1 C 0.2756(3) 0.3302(3) 0.2607(3) 0.089(2) Uani 1 1 d U
H1 H 0.2664 0.3573 0.2415 0.107 Uiso 1 1 calc R
C2 C 0.2477(3) 0.3174(2) 0.3022(2) 0.0813(18) Uani 1 1 d U
C3 C 0.2016(3) 0.3450(3) 0.3147(3) 0.0860(17) Uani 1 1 d U
C4 C 0.1876(2) 0.3519(3) 0.3645(2) 0.0797(17) Uani 1 1 d U
H4 H 0.2069 0.3382 0.3896 0.096 Uiso 1 1 calc R
C5 C 0.1464(2) 0.3783(3) 0.3764(2) 0.0752(16) Uani 1 1 d U
H5 H 0.1374 0.3821 0.4095 0.090 Uiso 1 1 calc R
C6 C 0.1177(2) 0.3997(3) 0.3395(2) 0.0774(16) Uani 1 1 d U
C7 C 0.1305(3) 0.3925(3) 0.2914(3) 0.099(2) Uani 1 1 d U
H7 H 0.1108 0.4060 0.2665 0.119 Uiso 1 1 calc R
C8 C 0.1720(3) 0.3656(3) 0.2786(3) 0.097(2) Uani 1 1 d U
H8 H 0.1801 0.3613 0.2454 0.116 Uiso 1 1 calc R
C9 C 0.0736(2) 0.4319(2) 0.3534(2) 0.0720(16) Uani 1 1 d U
C10 C -0.0124(5) 0.5000 0.5000 0.054(5) Uani 0.50 4 d SP
H10 H -0.0424 0.5000 0.5000 0.065 Uiso 0.50 4 d SPR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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
O3 Dy1 O1 77.03(10) . 27_565
O3 Dy1 O1 77.03(10) . 2_565
O1 Dy1 O1 87.9(3) 27_565 2_565
O3 Dy1 O1 77.03(10) . .
O1 Dy1 O1 86.3(3) 27_565 .
O1 Dy1 O1 154.1(2) 2_565 .
O3 Dy1 O1 77.03(10) . 28
O1 Dy1 O1 154.1(2) 27_565 28
O1 Dy1 O1 86.3(3) 2_565 28
O1 Dy1 O1 87.9(3) . 28
O3 Dy1 O2 127.22(16) . 27_565
O1 Dy1 O2 52.97(18) 27_565 27_565
O1 Dy1 O2 112.7(2) 2_565 27_565
O1 Dy1 O2 83.4(2) . 27_565
O1 Dy1 O2 150.9(2) 28 27_565
O3 Dy1 O2 127.22(16) . .
O1 Dy1 O2 83.4(2) 27_565 .
O1 Dy1 O2 150.9(2) 2_565 .
O1 Dy1 O2 52.97(18) . .
O1 Dy1 O2 112.7(2) 28 .
O2 Dy1 O2 41.7(4) 27_565 .
O3 Dy1 O2 127.22(16) . 2_565
O1 Dy1 O2 112.7(2) 27_565 2_565
O1 Dy1 O2 52.97(18) 2_565 2_565
O1 Dy1 O2 150.9(2) . 2_565
O1 Dy1 O2 83.4(2) 28 2_565
O2 Dy1 O2 90.8(4) 27_565 2_565
O2 Dy1 O2 105.6(3) . 2_565
O3 Dy1 O2 127.22(16) . 28
O1 Dy1 O2 150.9(2) 27_565 28
O1 Dy1 O2 83.4(2) 2_565 28
O1 Dy1 O2 112.7(2) . 28
O1 Dy1 O2 52.97(18) 28 28
O2 Dy1 O2 105.6(3) 27_565 28
O2 Dy1 O2 90.8(4) . 28
O2 Dy1 O2 41.7(4) 2_565 28
O3 Dy1 O2' 123.7(2) . 27_565
O1 Dy1 O2' 49.9(2) 27_565 27_565
O1 Dy1 O2' 83.0(2) 2_565 27_565
O1 Dy1 O2' 111.8(2) . 27_565
O1 Dy1 O2' 153.3(2) 28 27_565
O2 Dy1 O2' 29.8(3) 27_565 27_565
O2 Dy1 O2' 70.2(3) . 27_565
O2 Dy1 O2' 70.6(3) 2_565 27_565
O2 Dy1 O2' 101.4(3) 28 27_565
O3 Dy1 O2' 123.7(2) . 2_565
O1 Dy1 O2' 83.0(2) 27_565 2_565
O1 Dy1 O2' 49.9(2) 2_565 2_565
O1 Dy1 O2' 153.3(2) . 2_565
O1 Dy1 O2' 111.8(2) 28 2_565
O2 Dy1 O2' 70.6(3) 27_565 2_565
O2 Dy1 O2' 101.4(3) . 2_565
O2 Dy1 O2' 29.8(3) 2_565 2_565
O2 Dy1 O2' 70.2(3) 28 2_565
O2' Dy1 O2' 44.2(4) 27_565 2_565
O3 Dy1 O2' 123.7(2) . .
O1 Dy1 O2' 111.8(2) 27_565 .
O1 Dy1 O2' 153.3(2) 2_565 .
O1 Dy1 O2' 49.9(2) . .
O1 Dy1 O2' 83.0(2) 28 .
O2 Dy1 O2' 70.2(3) 27_565 .
O2 Dy1 O2' 29.8(3) . .
O2 Dy1 O2' 101.4(3) 2_565 .
O2 Dy1 O2' 70.6(3) 28 .
O2' Dy1 O2' 95.9(4) 27_565 .
O2' Dy1 O2' 112.7(4) 2_565 .
C9 O1 Dy1 94.7(4) . .
O2' O2 C9 60.9(6) . .
O2' O2 O2 141.1(4) . 27_565
C9 O2 O2 135.8(5) . 27_565
O2' O2 Dy1 78.0(4) . .
C9 O2 Dy1 89.0(4) . .
O2 O2 Dy1 69.12(19) 27_565 .
O2 O2' C9 62.5(6) . .
O2 O2' Dy1 72.2(5) . .
C9 O2' Dy1 86.7(5) . .
C10 O3 Dy1 162.9(7) 25_566 .
C10 O3 Dy1 162.9(7) . .
C2 C1 C2 120.2(6) . 9
C2 C1 H1 119.9 . .
C2 C1 H1 119.9 9 .
C1 C2 C1 119.8(6) . 5
C1 C2 C3 120.7(5) . .
C1 C2 C3 119.3(5) 5 .
C8 C3 C4 117.7(5) . .
C8 C3 C2 121.9(6) . .
C4 C3 C2 120.4(6) . .
C5 C4 C3 121.0(6) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 120.3(6) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C7 C6 C5 119.0(5) . .
C7 C6 C9 121.1(6) . .
C5 C6 C9 119.9(5) . .
C6 C7 C8 121.4(7) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C3 C8 C7 120.5(6) . .
C3 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
O1 C9 O2' 112.2(6) . .
O1 C9 O2 118.2(6) . .
O2' C9 O2 56.6(5) . .
O1 C9 C6 122.3(6) . .
O2' C9 C6 117.1(6) . .
O2 C9 C6 113.1(6) . .
O1 C9 Dy1 60.5(3) . .
O2' C9 Dy1 64.6(4) . .
O2 C9 Dy1 61.7(3) . .
C6 C9 Dy1 173.2(5) . .
C10 C10 O3 72.9(7) 25_566 .
C10 C10 O3 72.9(7) 25_566 25_566
O3 C10 O3 145.8(13) . 25_566
C10 C10 H10 180.0 25_566 .
O3 C10 H10 107.1 . .
O3 C10 H10 107.1 25_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O3 2.301(7) .
Dy1 O1 2.412(4) 27_565
Dy1 O1 2.412(4) 2_565
Dy1 O1 2.412(4) .
Dy1 O1 2.412(4) 28
Dy1 O2 2.434(7) 27_565
Dy1 O2 2.434(7) .
Dy1 O2 2.434(7) 2_565
Dy1 O2 2.434(7) 28
Dy1 O2' 2.500(8) 27_565
Dy1 O2' 2.500(8) 2_565
Dy1 O2' 2.500(8) .
O1 C9 1.166(7) .
O2 O2' 1.270(11) .
O2 C9 1.350(9) .
O2 O2 1.734(16) 27_565
O2' C9 1.329(10) .
O3 C10 1.138(7) 25_566
O3 C10 1.138(7) .
C1 C2 1.392(8) .
C1 C2 1.402(8) 9
C1 H1 0.9300 .
C2 C1 1.402(8) 5
C2 C3 1.486(8) .
C3 C8 1.376(9) .
C3 C4 1.408(8) .
C4 C5 1.360(8) .
C4 H4 0.9300 .
C5 C6 1.386(8) .
C5 H5 0.9300 .
C6 C7 1.356(9) .
C6 C9 1.520(7) .
C7 C8 1.379(8) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C10 C10 0.67(3) 25_566
C10 O3 1.138(7) 25_566
C10 H10 0.8092 .
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
O3 Dy1 O1 C9 -175.8(5) . .
O1 Dy1 O1 C9 -98.2(5) 27_565 .
O1 Dy1 O1 C9 -175.8(5) 2_565 .
O1 Dy1 O1 C9 107.1(5) 28 .
O2 Dy1 O1 C9 -45.1(5) 27_565 .
O2 Dy1 O1 C9 -13.7(5) . .
O2 Dy1 O1 C9 34.6(7) 2_565 .
O2 Dy1 O1 C9 59.0(5) 28 .
O2' Dy1 O1 C9 -54.4(5) 27_565 .
O2' Dy1 O1 C9 -31.9(8) 2_565 .
O2' Dy1 O1 C9 24.5(5) . .
O3 Dy1 O2 O2' 94.3(5) . .
O1 Dy1 O2 O2' 162.5(5) 27_565 .
O1 Dy1 O2 O2' -124.0(6) 2_565 .
O1 Dy1 O2 O2' 72.1(5) . .
O1 Dy1 O2 O2' 3.5(5) 28 .
O2 Dy1 O2 O2' -158.9(4) 27_565 .
O2 Dy1 O2 O2' -85.7(5) 2_565 .
O2 Dy1 O2 O2' -46.1(5) 28 .
O2' Dy1 O2 O2' -147.9(7) 27_565 .
O2' Dy1 O2 O2' -116.1(5) 2_565 .
O3 Dy1 O2 C9 33.9(6) . .
O1 Dy1 O2 C9 102.1(5) 27_565 .
O1 Dy1 O2 C9 175.7(4) 2_565 .
O1 Dy1 O2 C9 11.8(4) . .
O1 Dy1 O2 C9 -56.8(5) 28 .
O2 Dy1 O2 C9 140.7(4) 27_565 .
O2 Dy1 O2 C9 -146.1(6) 2_565 .
O2 Dy1 O2 C9 -106.5(5) 28 .
O2' Dy1 O2 C9 151.7(6) 27_565 .
O2' Dy1 O2 C9 -176.5(5) 2_565 .
O2' Dy1 O2 C9 -60.4(6) . .
O3 Dy1 O2 O2 -106.84(19) . 27_565
O1 Dy1 O2 O2 -38.66(15) 27_565 27_565
O1 Dy1 O2 O2 34.9(4) 2_565 27_565
O1 Dy1 O2 O2 -129.0(2) . 27_565
O1 Dy1 O2 O2 162.43(18) 28 27_565
O2 Dy1 O2 O2 73.16(19) 2_565 27_565
O2 Dy1 O2 O2 112.76(19) 28 27_565
O2' Dy1 O2 O2 11.0(2) 27_565 27_565
O2' Dy1 O2 O2 42.8(2) 2_565 27_565
O2' Dy1 O2 O2 158.9(4) . 27_565
O2 O2 O2' C9 -128.1(7) 27_565 .
Dy1 O2 O2' C9 -95.7(4) . .
C9 O2 O2' Dy1 95.7(4) . .
O2 O2 O2' Dy1 -32.4(6) 27_565 .
O3 Dy1 O2' O2 -107.4(5) . .
O1 Dy1 O2' O2 -18.8(5) 27_565 .
O1 Dy1 O2' O2 116.2(6) 2_565 .
O1 Dy1 O2' O2 -83.5(5) . .
O1 Dy1 O2' O2 -176.7(5) 28 .
O2 Dy1 O2' O2 14.8(3) 27_565 .
O2 Dy1 O2' O2 101.5(5) 2_565 .
O2 Dy1 O2' O2 130.2(6) 28 .
O2' Dy1 O2' O2 30.2(6) 27_565 .
O2' Dy1 O2' O2 72.6(5) 2_565 .
O3 Dy1 O2' C9 -45.2(6) . .
O1 Dy1 O2' C9 43.4(5) 27_565 .
O1 Dy1 O2' C9 178.4(4) 2_565 .
O1 Dy1 O2' C9 -21.3(4) . .
O1 Dy1 O2' C9 -114.5(5) 28 .
O2 Dy1 O2' C9 77.0(5) 27_565 .
O2 Dy1 O2' C9 62.2(5) . .
O2 Dy1 O2' C9 163.7(5) 2_565 .
O2 Dy1 O2' C9 -167.7(6) 28 .
O2' Dy1 O2' C9 92.3(5) 27_565 .
O2' Dy1 O2' C9 134.8(6) 2_565 .
O1 Dy1 O3 C10 -44.57(14) 27_565 25_566
O1 Dy1 O3 C10 -135.43(14) 2_565 25_566
O1 Dy1 O3 C10 44.57(14) . 25_566
O1 Dy1 O3 C10 135.43(14) 28 25_566
O2 Dy1 O3 C10 -26.6(2) 27_565 25_566
O2 Dy1 O3 C10 26.6(2) . 25_566
O2 Dy1 O3 C10 -153.4(2) 2_565 25_566
O2 Dy1 O3 C10 153.4(2) 28 25_566
O2' Dy1 O3 C10 -63.1(2) 27_565 25_566
O2' Dy1 O3 C10 -116.9(2) 2_565 25_566
O2' Dy1 O3 C10 63.1(2) . 25_566
O1 Dy1 O3 C10 135.43(14) 27_565 .
O1 Dy1 O3 C10 44.57(14) 2_565 .
O1 Dy1 O3 C10 -135.43(14) . .
O1 Dy1 O3 C10 -44.57(14) 28 .
O2 Dy1 O3 C10 153.4(2) 27_565 .
O2 Dy1 O3 C10 -153.4(2) . .
O2 Dy1 O3 C10 26.6(2) 2_565 .
O2 Dy1 O3 C10 -26.6(2) 28 .
O2' Dy1 O3 C10 116.9(2) 27_565 .
O2' Dy1 O3 C10 63.1(2) 2_565 .
O2' Dy1 O3 C10 -116.9(2) . .
C2 C1 C2 C1 -2.1(17) 9 5
C2 C1 C2 C3 -176.4(6) 9 .
C1 C2 C3 C8 31.3(14) . .
C1 C2 C3 C8 -143.1(8) 5 .
C1 C2 C3 C4 -146.9(8) . .
C1 C2 C3 C4 38.7(13) 5 .
C8 C3 C4 C5 -0.3(13) . .
C2 C3 C4 C5 177.9(7) . .
C3 C4 C5 C6 -1.1(12) . .
C4 C5 C6 C7 2.1(12) . .
C4 C5 C6 C9 -176.0(7) . .
C5 C6 C7 C8 -1.8(14) . .
C9 C6 C7 C8 176.3(8) . .
C4 C3 C8 C7 0.7(14) . .
C2 C3 C8 C7 -177.5(8) . .
C6 C7 C8 C3 0.3(15) . .
Dy1 O1 C9 O2' -40.1(7) . .
Dy1 O1 C9 O2 22.8(7) . .
Dy1 O1 C9 C6 172.7(6) . .
O2 O2' C9 O1 110.0(7) . .
Dy1 O2' C9 O1 38.4(7) . .
Dy1 O2' C9 O2 -71.6(4) . .
O2 O2' C9 C6 -101.0(7) . .
Dy1 O2' C9 C6 -172.6(5) . .
O2 O2' C9 Dy1 71.6(4) . .
O2' O2 C9 O1 -99.2(8) . .
O2 O2 C9 O1 35.6(10) 27_565 .
Dy1 O2 C9 O1 -22.5(7) . .
O2 O2 C9 O2' 134.8(6) 27_565 .
Dy1 O2 C9 O2' 76.8(5) . .
O2' O2 C9 C6 108.1(7) . .
O2 O2 C9 C6 -117.0(5) 27_565 .
Dy1 O2 C9 C6 -175.1(5) . .
O2' O2 C9 Dy1 -76.8(5) . .
O2 O2 C9 Dy1 58.1(4) 27_565 .
C7 C6 C9 O1 -179.6(9) . .
C5 C6 C9 O1 -1.6(12) . .
C7 C6 C9 O2' 34.7(12) . .
C5 C6 C9 O2' -147.2(8) . .
C7 C6 C9 O2 -28.3(11) . .
C5 C6 C9 O2 149.8(8) . .
O3 Dy1 C9 O1 4.2(5) . .
O1 Dy1 C9 O1 81.0(5) 27_565 .
O1 Dy1 C9 O1 -73.6(5) 28 .
O2 Dy1 C9 O1 129.9(5) 27_565 .
O2 Dy1 C9 O1 157.2(8) . .
O2 Dy1 C9 O1 -159.3(5) 2_565 .
O2 Dy1 C9 O1 -126.9(5) 28 .
O2' Dy1 C9 O1 130.6(5) 27_565 .
O2' Dy1 C9 O1 161.8(5) 2_565 .
O2' Dy1 C9 O1 -138.6(8) . .
O3 Dy1 C9 O2' 142.9(5) . .
O1 Dy1 C9 O2' -140.4(5) 27_565 .
O1 Dy1 C9 O2' 138.6(8) . .
O1 Dy1 C9 O2' 65.1(5) 28 .
O2 Dy1 C9 O2' -91.5(5) 27_565 .
O2 Dy1 C9 O2' -64.1(6) . .
O2 Dy1 C9 O2' -20.6(7) 2_565 .
O2 Dy1 C9 O2' 11.8(6) 28 .
O2' Dy1 C9 O2' -90.8(6) 27_565 .
O2' Dy1 C9 O2' -59.6(8) 2_565 .
O3 Dy1 C9 O2 -153.0(5) . .
O1 Dy1 C9 O2 -76.3(5) 27_565 .
O1 Dy1 C9 O2 -157.2(8) . .
O1 Dy1 C9 O2 129.2(5) 28 .
O2 Dy1 C9 O2 -27.4(4) 27_565 .
O2 Dy1 C9 O2 43.5(8) 2_565 .
O2 Dy1 C9 O2 75.9(5) 28 .
O2' Dy1 C9 O2 -26.7(6) 27_565 .
O2' Dy1 C9 O2 4.6(7) 2_565 .
O2' Dy1 C9 O2 64.1(6) . .
Dy1 O3 C10 C10 180.000(6) . 25_566
C10 O3 C10 O3 0.000(2) 25_566 25_566
Dy1 O3 C10 O3 180.000(2) . 25_566
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 -0.024 -0.055 -0.033 12457 3090 ' '
