#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:40:36 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/79/4347909.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_4347909
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            'C65 H33 Dy2 N8 O18'
_chemical_formula_weight         1538.99
_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                   26.6258(2)
_cell_length_b                   26.6258(2)
_cell_length_c                   26.6258(2)
_cell_measurement_reflns_used    4342
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.9460
_cell_measurement_theta_min      3.4050
_cell_volume                     18875.9(2)
_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 0.997
_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 (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9290
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.7755
_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    0.812
_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          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0304
_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)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                2774
_reflns_number_total             3439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00760_si_002.cif
_cod_data_source_block           477-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               4347909
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 1.0000 0.873288(9) 0.5000 0.03028(13) Uani 1 4 d S
O1 O 0.93648(13) 0.89375(11) 0.56230(12) 0.0843(10) Uani 1 1 d .
O2 O 0.96877(19) 0.81978(17) 0.56589(18) 0.0527(12) Uani 0.50 1 d P
O2' O 0.9320(2) 0.8202(2) 0.53539(18) 0.0574(13) Uani 0.50 1 d P
O3 O 1.0000 0.95902(17) 0.5000 0.0593(13) Uani 1 4 d S
N1 N 0.82805(13) 0.75885(14) 0.77369(13) 0.0780(12) Uani 1 1 d .
C1 C 0.81392(16) 0.79944(15) 0.74762(16) 0.0713(13) Uani 1 1 d .
C2 C 0.84301(17) 0.81329(16) 0.70277(16) 0.0733(12) Uani 1 1 d U
C3 C 0.8732(2) 0.77826(17) 0.6806(2) 0.0985(17) Uani 1 1 d U
H3 H 0.8755 0.7461 0.6940 0.118 Uiso 1 1 calc R
C4 C 0.9003(2) 0.79047(17) 0.6384(2) 0.0983(16) Uani 1 1 d U
H4 H 0.9199 0.7662 0.6227 0.118 Uiso 1 1 calc R
C5 C 0.89869(16) 0.83837(15) 0.61905(15) 0.0663(11) Uani 1 1 d U
C6 C 0.86835(16) 0.87261(15) 0.64155(15) 0.0697(12) Uani 1 1 d U
H6 H 0.8663 0.9049 0.6284 0.084 Uiso 1 1 calc R
C7 C 0.84073(18) 0.86058(16) 0.68316(16) 0.0795(14) Uani 1 1 d U
H7 H 0.8203 0.8847 0.6981 0.095 Uiso 1 1 calc R
C8 C 0.93050(16) 0.85165(16) 0.57439(16) 0.0644(11) Uani 1 1 d .
C9 C 1.0000 1.0000 0.4861(4) 0.045(3) Uani 0.50 4 d SP
H9 H 1.0000 1.0000 0.4558 0.054 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 0.0033 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'
Dy Dy -0.1892 4.4098 '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 O2 126.27(11) . 26_556
O3 Dy1 O2 126.27(11) . 3_756
O2 Dy1 O2 40.4(3) 26_556 3_756
O3 Dy1 O2 126.27(11) . 28_755
O2 Dy1 O2 107.5(2) 26_556 28_755
O2 Dy1 O2 93.5(3) 3_756 28_755
O3 Dy1 O2 126.27(11) . .
O2 Dy1 O2 93.5(3) 26_556 .
O2 Dy1 O2 107.5(2) 3_756 .
O2 Dy1 O2 40.4(3) 28_755 .
O3 Dy1 O1 77.05(7) . 28_755
O2 Dy1 O1 150.45(14) 26_556 28_755
O2 Dy1 O1 112.92(15) 3_756 28_755
O2 Dy1 O1 52.79(12) 28_755 28_755
O2 Dy1 O1 82.86(15) . 28_755
O3 Dy1 O1 77.05(7) . 26_556
O2 Dy1 O1 52.79(12) 26_556 26_556
O2 Dy1 O1 82.86(15) 3_756 26_556
O2 Dy1 O1 150.45(14) 28_755 26_556
O2 Dy1 O1 112.92(15) . 26_556
O1 Dy1 O1 154.10(14) 28_755 26_556
O3 Dy1 O1 77.05(7) . .
O2 Dy1 O1 112.92(15) 26_556 .
O2 Dy1 O1 150.45(14) 3_756 .
O2 Dy1 O1 82.86(15) 28_755 .
O2 Dy1 O1 52.79(12) . .
O1 Dy1 O1 88.18(18) 28_755 .
O1 Dy1 O1 86.06(18) 26_556 .
O3 Dy1 O1 77.05(7) . 3_756
O2 Dy1 O1 82.86(15) 26_556 3_756
O2 Dy1 O1 52.79(12) 3_756 3_756
O2 Dy1 O1 112.92(15) 28_755 3_756
O2 Dy1 O1 150.45(14) . 3_756
O1 Dy1 O1 86.06(18) 28_755 3_756
O1 Dy1 O1 88.18(18) 26_556 3_756
O1 Dy1 O1 154.10(14) . 3_756
O3 Dy1 O2' 124.70(12) . 26_556
O2 Dy1 O2' 30.10(17) 26_556 26_556
O2 Dy1 O2' 68.80(19) 3_756 26_556
O2 Dy1 O2' 101.05(16) 28_755 26_556
O2 Dy1 O2' 71.82(19) . 26_556
O1 Dy1 O2' 153.39(14) 28_755 26_556
O1 Dy1 O2' 50.29(14) 26_556 26_556
O1 Dy1 O2' 83.07(16) . 26_556
O1 Dy1 O2' 112.08(14) 3_756 26_556
O3 Dy1 O2' 124.70(13) . 28_755
O2 Dy1 O2' 101.05(16) 26_556 28_755
O2 Dy1 O2' 71.82(19) 3_756 28_755
O2 Dy1 O2' 30.10(17) 28_755 28_755
O2 Dy1 O2' 68.80(19) . 28_755
O1 Dy1 O2' 50.29(14) 28_755 28_755
O1 Dy1 O2' 153.39(14) 26_556 28_755
O1 Dy1 O2' 112.08(14) . 28_755
O1 Dy1 O2' 83.07(16) 3_756 28_755
O2' Dy1 O2' 110.6(2) 26_556 28_755
O3 Dy1 O2' 124.70(13) . 3_756
O2 Dy1 O2' 68.80(19) 26_556 3_756
O2 Dy1 O2' 30.10(17) 3_756 3_756
O2 Dy1 O2' 71.82(19) 28_755 3_756
O2 Dy1 O2' 101.05(16) . 3_756
O1 Dy1 O2' 83.07(16) 28_755 3_756
O1 Dy1 O2' 112.08(14) 26_556 3_756
O1 Dy1 O2' 153.39(14) . 3_756
O1 Dy1 O2' 50.29(14) 3_756 3_756
O2' Dy1 O2' 93.6(3) 26_556 3_756
O2' Dy1 O2' 44.6(2) 28_755 3_756
C8 O1 Dy1 93.9(2) . .
O2' O2 C8 61.2(4) . .
O2' O2 O2 140.3(3) . 28_755
C8 O2 O2 139.2(3) . 28_755
O2' O2 Dy1 78.2(3) . .
C8 O2 Dy1 90.6(3) . .
O2 O2 Dy1 69.80(13) 28_755 .
O2 O2' C8 62.1(3) . .
O2 O2' Dy1 71.7(3) . .
C8 O2' Dy1 87.8(3) . .
C9 O3 Dy1 161.2(5) 25_776 .
C9 O3 Dy1 161.2(5) . .
C1 N1 C1 115.6(3) . 9
N1 C1 N1 124.4(3) . 5
N1 C1 C2 118.4(3) . .
N1 C1 C2 117.2(3) 5 .
C7 C2 C3 119.4(3) . .
C7 C2 C1 121.2(3) . .
C3 C2 C1 119.4(3) . .
C2 C3 C4 120.1(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.6(4) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 118.4(3) . .
C6 C5 C8 121.8(4) . .
C4 C5 C8 119.8(4) . .
C5 C6 C7 121.4(4) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C2 C7 C6 120.1(4) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O1 C8 O2' 112.4(4) . .
O1 C8 O2 116.9(4) . .
O2' C8 O2 56.7(3) . .
O1 C8 C5 121.1(4) . .
O2' C8 C5 119.1(4) . .
O2 C8 C5 114.3(4) . .
O1 C8 Dy1 61.1(2) . .
O2' C8 Dy1 63.5(2) . .
O2 C8 Dy1 60.3(2) . .
C5 C8 Dy1 172.4(3) . .
C9 C9 O3 71.2(5) 25_776 .
C9 C9 O3 71.2(5) 25_776 25_776
O3 C9 O3 142.4(10) . 25_776
C9 C9 H9 180.0 25_776 .
O3 C9 H9 108.8 . .
O3 C9 H9 108.8 25_776 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O3 2.283(5) .
Dy1 O2 2.408(4) 26_556
Dy1 O2 2.408(4) 3_756
Dy1 O2 2.408(4) 28_755
Dy1 O2 2.408(4) .
Dy1 O1 2.431(3) 28_755
Dy1 O1 2.431(3) 26_556
Dy1 O1 2.431(3) .
Dy1 O1 2.431(3) 3_756
Dy1 O2' 2.482(5) 26_556
Dy1 O2' 2.482(5) 28_755
Dy1 O2' 2.482(5) 3_756
O1 C8 1.177(5) .
O2 O2' 1.271(7) .
O2 C8 1.345(6) .
O2 O2 1.663(10) 28_755
O2' C8 1.334(6) .
O3 C9 1.152(5) 25_776
O3 C9 1.152(5) .
N1 C1 1.338(4) .
N1 C1 1.348(4) 9
C1 N1 1.348(4) 5
C1 C2 1.471(5) .
C2 C7 1.365(5) .
C2 C3 1.366(5) .
C3 C4 1.374(5) .
C3 H3 0.9300 .
C4 C5 1.376(6) .
C4 H4 0.9300 .
C5 C6 1.357(5) .
C5 C8 1.502(5) .
C6 C7 1.368(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C9 0.74(2) 25_776
C9 O3 1.152(5) 25_776
C9 H9 0.8068 .
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 C8 -174.2(3) . .
O2 Dy1 O1 C8 61.6(3) 26_556 .
O2 Dy1 O1 C8 40.1(5) 3_756 .
O2 Dy1 O1 C8 -44.4(3) 28_755 .
O2 Dy1 O1 C8 -14.7(3) . .
O1 Dy1 O1 C8 -97.1(3) 28_755 .
O1 Dy1 O1 C8 108.2(3) 26_556 .
O1 Dy1 O1 C8 -174.2(3) 3_756 .
O2' Dy1 O1 C8 57.7(3) 26_556 .
O2' Dy1 O1 C8 -51.7(3) 28_755 .
O2' Dy1 O1 C8 -26.5(5) 3_756 .
O3 Dy1 O2 O2' 98.2(3) . .
O2 Dy1 O2 O2' -43.2(4) 26_556 .
O2 Dy1 O2 O2' -81.8(3) 3_756 .
O2 Dy1 O2 O2' -156.2(3) 28_755 .
O1 Dy1 O2 O2' 166.3(3) 28_755 .
O1 Dy1 O2 O2' 7.7(3) 26_556 .
O1 Dy1 O2 O2' 73.2(3) . .
O1 Dy1 O2 O2' -124.9(3) 3_756 .
O2' Dy1 O2 O2' -22.0(2) 26_556 .
O2' Dy1 O2 O2' -143.6(4) 28_755 .
O2' Dy1 O2 O2' -112.2(4) 3_756 .
O3 Dy1 O2 C8 37.8(4) . .
O2 Dy1 O2 C8 -103.5(3) 26_556 .
O2 Dy1 O2 C8 -142.2(4) 3_756 .
O2 Dy1 O2 C8 143.4(3) 28_755 .
O1 Dy1 O2 C8 105.9(3) 28_755 .
O1 Dy1 O2 C8 -52.7(4) 26_556 .
O1 Dy1 O2 C8 12.8(3) . .
O1 Dy1 O2 C8 174.7(3) 3_756 .
O2' Dy1 O2 C8 -82.4(3) 26_556 .
O2' Dy1 O2 C8 156.0(4) 28_755 .
O2' Dy1 O2 C8 -172.6(4) 3_756 .
O3 Dy1 O2 O2 -105.66(12) . 28_755
O2 Dy1 O2 O2 113.03(13) 26_556 28_755
O2 Dy1 O2 O2 74.34(12) 3_756 28_755
O1 Dy1 O2 O2 -37.51(10) 28_755 28_755
O1 Dy1 O2 O2 163.85(12) 26_556 28_755
O1 Dy1 O2 O2 -130.66(14) . 28_755
O1 Dy1 O2 O2 31.3(3) 3_756 28_755
O2' Dy1 O2 O2 134.19(14) 26_556 28_755
O2' Dy1 O2 O2 12.54(15) 28_755 28_755
O2' Dy1 O2 O2 43.95(14) 3_756 28_755
O2 O2 O2' C8 -133.7(4) 28_755 .
Dy1 O2 O2' C8 -97.3(3) . .
C8 O2 O2' Dy1 97.3(3) . .
O2 O2 O2' Dy1 -36.4(4) 28_755 .
O3 Dy1 O2' O2 -103.9(3) . .
O2 Dy1 O2' O2 134.1(4) 26_556 .
O2 Dy1 O2' O2 105.8(4) 3_756 .
O2 Dy1 O2' O2 16.3(2) 28_755 .
O1 Dy1 O2' O2 -14.7(3) 28_755 .
O1 Dy1 O2' O2 -172.9(3) 26_556 .
O1 Dy1 O2' O2 -82.3(3) . .
O1 Dy1 O2' O2 115.4(4) 3_756 .
O2' Dy1 O2' O2 149.6(3) 26_556 .
O2' Dy1 O2' O2 33.6(4) 28_755 .
O2' Dy1 O2' O2 76.1(3) 3_756 .
O3 Dy1 O2' C8 -42.6(4) . .
O2 Dy1 O2' C8 -164.6(4) 26_556 .
O2 Dy1 O2' C8 167.1(4) 3_756 .
O2 Dy1 O2' C8 77.6(3) 28_755 .
O2 Dy1 O2' C8 61.3(3) . .
O1 Dy1 O2' C8 46.6(4) 28_755 .
O1 Dy1 O2' C8 -111.6(3) 26_556 .
O1 Dy1 O2' C8 -20.9(3) . .
O1 Dy1 O2' C8 176.7(3) 3_756 .
O2' Dy1 O2' C8 -149.1(3) 26_556 .
O2' Dy1 O2' C8 95.0(3) 28_755 .
O2' Dy1 O2' C8 137.4(4) 3_756 .
O2 Dy1 O3 C9 154.64(16) 26_556 25_776
O2 Dy1 O3 C9 -154.64(16) 3_756 25_776
O2 Dy1 O3 C9 -25.36(16) 28_755 25_776
O2 Dy1 O3 C9 25.36(16) . 25_776
O1 Dy1 O3 C9 -45.56(9) 28_755 25_776
O1 Dy1 O3 C9 134.44(9) 26_556 25_776
O1 Dy1 O3 C9 45.56(9) . 25_776
O1 Dy1 O3 C9 -134.44(9) 3_756 25_776
O2' Dy1 O3 C9 117.50(15) 26_556 25_776
O2' Dy1 O3 C9 -62.50(15) 28_755 25_776
O2' Dy1 O3 C9 -117.50(15) 3_756 25_776
O2 Dy1 O3 C9 -25.36(16) 26_556 .
O2 Dy1 O3 C9 25.36(16) 3_756 .
O2 Dy1 O3 C9 154.64(16) 28_755 .
O2 Dy1 O3 C9 -154.64(16) . .
O1 Dy1 O3 C9 134.44(9) 28_755 .
O1 Dy1 O3 C9 -45.56(9) 26_556 .
O1 Dy1 O3 C9 -134.44(9) . .
O1 Dy1 O3 C9 45.56(9) 3_756 .
O2' Dy1 O3 C9 -62.50(15) 26_556 .
O2' Dy1 O3 C9 117.50(15) 28_755 .
O2' Dy1 O3 C9 62.50(15) 3_756 .
C1 N1 C1 N1 -0.9(11) 9 5
C1 N1 C1 C2 -179.0(3) 9 .
N1 C1 C2 C7 -160.6(5) . .
N1 C1 C2 C7 21.2(8) 5 .
N1 C1 C2 C3 18.8(9) . .
N1 C1 C2 C3 -159.4(5) 5 .
C7 C2 C3 C4 -1.1(10) . .
C1 C2 C3 C4 179.4(5) . .
C2 C3 C4 C5 2.2(10) . .
C3 C4 C5 C6 -2.4(9) . .
C3 C4 C5 C8 177.0(5) . .
C4 C5 C6 C7 1.5(8) . .
C8 C5 C6 C7 -177.9(5) . .
C3 C2 C7 C6 0.2(9) . .
C1 C2 C7 C6 179.7(5) . .
C5 C6 C7 C2 -0.4(8) . .
Dy1 O1 C8 O2' -38.9(4) . .
Dy1 O1 C8 O2 23.9(5) . .
Dy1 O1 C8 C5 171.6(4) . .
O2 O2' C8 O1 108.4(5) . .
Dy1 O2' C8 O1 37.9(4) . .
Dy1 O2' C8 O2 -70.5(3) . .
O2 O2' C8 C5 -101.4(5) . .
Dy1 O2' C8 C5 -171.9(4) . .
O2 O2' C8 Dy1 70.5(3) . .
O2' O2 C8 O1 -100.2(5) . .
O2 O2 C8 O1 34.8(7) 28_755 .
Dy1 O2 C8 O1 -24.1(5) . .
O2 O2 C8 O2' 135.0(4) 28_755 .
Dy1 O2 C8 O2' 76.1(3) . .
O2' O2 C8 C5 109.9(5) . .
O2 O2 C8 C5 -115.0(4) 28_755 .
Dy1 O2 C8 C5 -174.0(4) . .
O2' O2 C8 Dy1 -76.1(3) . .
O2 O2 C8 Dy1 58.9(3) 28_755 .
C6 C5 C8 O1 12.4(8) . .
C4 C5 C8 O1 -167.0(6) . .
C6 C5 C8 O2' -135.2(5) . .
C4 C5 C8 O2' 45.4(7) . .
C6 C5 C8 O2 160.9(5) . .
C4 C5 C8 O2 -18.5(7) . .
O3 Dy1 C8 O1 5.8(3) . .
O2 Dy1 C8 O1 -124.7(3) 26_556 .
O2 Dy1 C8 O1 -155.9(3) 3_756 .
O2 Dy1 C8 O1 130.4(4) 28_755 .
O2 Dy1 C8 O1 155.4(5) . .
O1 Dy1 C8 O1 82.8(3) 28_755 .
O1 Dy1 C8 O1 -71.8(3) 26_556 .
O2' Dy1 C8 O1 -117.1(4) 26_556 .
O2' Dy1 C8 O1 133.0(3) 28_755 .
O2' Dy1 C8 O1 164.9(3) 3_756 .
O3 Dy1 C8 O2' 145.3(3) . .
O2 Dy1 C8 O2' 14.8(4) 26_556 .
O2 Dy1 C8 O2' -16.3(4) 3_756 .
O2 Dy1 C8 O2' -90.1(3) 28_755 .
O2 Dy1 C8 O2' -65.0(4) . .
O1 Dy1 C8 O2' -137.6(3) 28_755 .
O1 Dy1 C8 O2' 67.7(3) 26_556 .
O1 Dy1 C8 O2' 139.6(5) . .
O2' Dy1 C8 O2' 22.5(2) 26_556 .
O2' Dy1 C8 O2' -87.4(4) 28_755 .
O2' Dy1 C8 O2' -55.5(5) 3_756 .
O3 Dy1 C8 O2 -149.7(3) . .
O2 Dy1 C8 O2 79.8(4) 26_556 .
O2 Dy1 C8 O2 48.7(5) 3_756 .
O2 Dy1 C8 O2 -25.1(3) 28_755 .
O1 Dy1 C8 O2 -72.6(4) 28_755 .
O1 Dy1 C8 O2 132.7(3) 26_556 .
O1 Dy1 C8 O2 -155.4(5) . .
O2' Dy1 C8 O2 87.5(3) 26_556 .
O2' Dy1 C8 O2 -22.4(4) 28_755 .
O2' Dy1 C8 O2 9.5(5) 3_756 .
Dy1 O3 C9 C9 180.000(13) . 25_776
C9 O3 C9 O3 0.000(4) 25_776 25_776
Dy1 O3 C9 O3 180.000(5) . 25_776
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 -0.033 -0.061 -0.045 11880 1184 ' '
