#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:04:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347150.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_4347150
loop_
_publ_author_name
'Wang, Suna'
'Cao, Tingting'
'Yan, Hui'
'Li, Yunwu'
'Lu, Jing'
'Ma, Ranran'
'Li, Dacheng'
'Dou, Jianmin'
'Bai, Junfeng'
_publ_section_title
;
 Functionalization of Microporous Lanthanide-Based Metal-Organic
 Frameworks by Dicarboxylate Ligands with Methyl-Substituted
 Thieno[2,3-b]thiophene Groups: Sensing Activities and Magnetic
 Properties.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5139
_journal_page_last               5151
_journal_paper_doi               10.1021/acs.inorgchem.5b02801
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C16.5 H17.5 Dy N0.5 O9 S3'
_chemical_formula_weight         625.51
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 122.809(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.333(3)
_cell_length_b                   12.2760(9)
_cell_length_c                   19.5387(19)
_cell_measurement_reflns_used    2481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3166
_cell_measurement_theta_min      2.5197
_cell_volume                     5308.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16392
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  0.7419
_exptl_absorpt_correction_T_min  0.4848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         9.472
_refine_diff_density_min         -2.990
_refine_diff_density_rms         0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2831
_refine_ls_wR_factor_ref         0.3148
_reflns_number_gt                3274
_reflns_number_total             4689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02801_si_003.cif
_cod_data_source_block           1424433
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5308.7(8)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C16.5 H17.5 N0.5 Dy O9 S3'
_cod_database_code               4347150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
_atom_site_disorder_group
Dy1 Dy -0.00134(5) 0.5251(4) 0.1235(2) 0.0236(8) Uani 0.91(2) 1 d P 1
Dy1' Dy -0.0019(5) 0.484(4) 0.145(2) 0.024(7) Uani 0.09(2) 1 d P 2
O1 O 0.0625(5) 0.4209(11) 0.1052(7) 0.057(3) Uani 1 1 d . .
O2 O 0.0493(5) 0.3668(10) -0.0115(7) 0.053(3) Uani 1 1 d . .
O3 O 0.4017(5) 0.0581(11) 0.2518(7) 0.055(3) Uani 1 1 d . .
O4 O 0.4232(5) 0.1455(11) 0.3635(7) 0.060(3) Uani 1 1 d . .
O5 O -0.0110(5) 0.6758(8) 0.1873(6) 0.040(3) Uani 1 1 d . .
O6 O 0.0105(6) 1.3791(9) 0.2020(9) 0.074(4) Uani 1 1 d . .
O7 O -0.0977(5) 0.5096(10) 0.1128(7) 0.052(3) Uani 1 1 d . .
H7B H -0.1159 0.5577 0.1231 0.062 Uiso 1 1 d R .
H7C H -0.0805 0.4806 0.1597 0.062 Uiso 1 1 d R .
O8 O -0.0691(4) 0.3981(9) 0.0147(6) 0.048(3) Uani 1 1 d . .
H8B H -0.0598 0.3458 -0.0050 0.057 Uiso 1 1 d R .
H8C H -0.0824 0.4345 -0.0288 0.057 Uiso 1 1 d R .
S1 S 0.1811(11) 0.353(2) 0.2167(14) 0.070(5) Uani 0.79(4) 1 d P 1
S2 S 0.3125(10) 0.251(2) 0.3115(11) 0.067(5) Uani 0.79(4) 1 d P 1
S3 S 0.0055(12) 0.9048(16) 0.1758(12) 0.040(4) Uani 0.50 1 d P .
S4 S 0.0112(19) 1.155(3) 0.185(3) 0.048(6) Uani 0.50 1 d P .
S1' S 0.159(4) 0.247(8) 0.054(4) 0.07(2) Uani 0.21(4) 1 d P 2
S2' S 0.284(6) 0.146(10) 0.146(7) 0.08(3) Uani 0.21(4) 1 d P 2
C1 C 0.0773(7) 0.3731(14) 0.0603(11) 0.048(4) Uani 1 1 d . .
C2 C 0.3866(8) 0.1256(16) 0.2897(11) 0.053(4) Uani 1 1 d . .
C3 C 0.1384(7) 0.3245(15) 0.1125(11) 0.053(5) Uani 1 1 d . .
C4 C 0.169(4) 0.258(9) 0.086(3) 0.068(16) Uani 0.79(4) 1 d P 1
C5 C 0.2287(9) 0.2253(18) 0.1468(13) 0.075(6) Uani 1 1 d . .
C6 C 0.2399(8) 0.2730(17) 0.2222(13) 0.070(6) Uani 1 1 d . .
C7 C 0.3296(8) 0.1720(18) 0.2533(12) 0.062(5) Uani 1 1 d . .
C8 C 0.283(7) 0.167(12) 0.170(7) 0.07(2) Uani 0.79(4) 1 d P 1
C9 C 0.1454(14) 0.221(3) 0.005(2) 0.055(7) Uani 0.79(4) 1 d P 1
H9A H 0.1549 0.2726 -0.0236 0.082 Uiso 0.79(4) 1 calc PR 1
H9B H 0.1023 0.2125 -0.0237 0.082 Uiso 0.79(4) 1 calc PR 1
H9C H 0.1633 0.1516 0.0065 0.082 Uiso 0.79(4) 1 calc PR 1
C10 C 0.280(2) 0.115(5) 0.106(3) 0.078(12) Uani 0.79(4) 1 d P 1
H10D H 0.3009 0.0471 0.1241 0.117 Uiso 0.79(4) 1 calc PR 1
H10E H 0.2981 0.1599 0.0846 0.117 Uiso 0.79(4) 1 calc PR 1
H10F H 0.2383 0.1025 0.0644 0.117 Uiso 0.79(4) 1 calc PR 1
C4' C 0.184(16) 0.33(3) 0.197(19) 0.07(6) Uani 0.21(4) 1 d P 2
C8' C 0.301(15) 0.24(3) 0.284(14) 0.07(7) Uani 0.21(4) 1 d P 2
C9' C 0.177(4) 0.391(9) 0.258(7) 0.06(3) Uani 0.21(4) 1 d P 2
H9'1 H 0.1351 0.4028 0.2367 0.084 Uiso 0.21(4) 1 calc PR 2
H9'2 H 0.1974 0.4602 0.2697 0.084 Uiso 0.21(4) 1 calc PR 2
H9'3 H 0.1948 0.3494 0.3075 0.084 Uiso 0.21(4) 1 calc PR 2
C10' C 0.315(4) 0.284(8) 0.363(7) 0.06(3) Uani 0.21(4) 1 d P 2
H10A H 0.3112 0.2279 0.3944 0.091 Uiso 0.21(4) 1 calc PR 2
H10B H 0.2869 0.3416 0.3527 0.091 Uiso 0.21(4) 1 calc PR 2
H10C H 0.3553 0.3121 0.3928 0.091 Uiso 0.21(4) 1 calc PR 2
C11 C 0.0000 0.7226(16) 0.2500 0.033(5) Uani 1 2 d S .
C12 C 0.0000 1.3337(19) 0.2500 0.054(7) Uani 1 2 d S .
C13 C 0.0000 0.8420(16) 0.2500 0.033(5) Uani 1 2 d S .
C14 C -0.005(4) 0.918(7) 0.299(5) 0.042(16) Uani 0.50 1 d P .
C15 C 0.00(3) 1.03(4) 0.29(5) 0.04(9) Uani 0.50 1 d P .
C16 C 0.00(3) 1.03(4) 0.22(5) 0.04(5) Uani 0.50 1 d P .
C17 C 0.0000 1.2135(19) 0.2500 0.052(6) Uani 1 2 d S .
C18 C -0.002(6) 1.140(11) 0.304(9) 0.042(19) Uani 0.50 1 d P .
C19 C -0.0137(15) 0.889(3) 0.368(2) 0.035(7) Uani 0.50 1 d P .
H19A H -0.0130 0.8106 0.3714 0.053 Uiso 0.50 1 d PR .
H19B H -0.0516 0.9156 0.3569 0.053 Uiso 0.50 1 d PR .
H19C H 0.0189 0.9186 0.4179 0.053 Uiso 0.50 1 d PR .
C20 C -0.0109(14) 1.159(3) 0.373(2) 0.037(7) Uani 0.50 1 d P .
H20A H 0.0227 1.1276 0.4220 0.056 Uiso 0.50 1 d PR .
H20B H -0.0480 1.1268 0.3621 0.056 Uiso 0.50 1 d PR .
H20C H -0.0119 1.2361 0.3806 0.056 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O6 Dy1 O2 156.2(5) 1_545 5_565
O6 Dy1 O1 79.6(5) 1_545 .
O2 Dy1 O1 104.3(5) 5_565 .
O6 Dy1 O5 106.4(5) 1_545 .
O2 Dy1 O5 83.5(4) 5_565 .
O1 Dy1 O5 146.4(4) . .
O6 Dy1 O4 127.7(5) 1_545 4
O2 Dy1 O4 75.1(5) 5_565 4
O1 Dy1 O4 72.8(5) . 4
O5 Dy1 O4 78.0(4) . 4
O6 Dy1 O7 75.7(5) 1_545 .
O2 Dy1 O7 87.3(4) 5_565 .
O1 Dy1 O7 139.6(5) . .
O5 Dy1 O7 72.4(4) . .
O4 Dy1 O7 147.0(4) 4 .
O6 Dy1 O8 81.5(5) 1_545 .
O2 Dy1 O8 76.8(4) 5_565 .
O1 Dy1 O8 76.1(4) . .
O5 Dy1 O8 137.1(3) . .
O4 Dy1 O8 130.7(4) 4 .
O7 Dy1 O8 69.0(4) . .
O6 Dy1 O3 77.2(5) 1_545 4
O2 Dy1 O3 126.6(5) 5_565 4
O1 Dy1 O3 76.5(4) . 4
O5 Dy1 O3 72.9(4) . 4
O4 Dy1 O3 53.8(4) 4 4
O7 Dy1 O3 126.9(4) . 4
O8 Dy1 O3 147.8(5) . 4
O6 Dy1 C2 103.2(5) 1_545 4
O2 Dy1 C2 100.3(5) 5_565 4
O1 Dy1 C2 72.6(5) . 4
O5 Dy1 C2 73.9(4) . 4
O4 Dy1 C2 26.2(4) 4 4
O7 Dy1 C2 144.2(4) . 4
O8 Dy1 C2 146.7(4) . 4
O3 Dy1 C2 27.6(4) 4 4
O6 Dy1' O7 95(2) 1_545 .
O6 Dy1' O1 92.9(14) 1_545 .
O7 Dy1' O1 148.1(9) . .
O6 Dy1' O8 97.8(18) 1_545 .
O7 Dy1' O8 72.5(5) . .
O1 Dy1' O8 75.8(6) . .
O6 Dy1' O3 90.2(14) 1_545 4
O7 Dy1' O3 135.5(6) . 4
O1 Dy1' O3 75.4(7) . 4
O8 Dy1' O3 150.4(14) . 4
O6 Dy1' O5 122.2(16) 1_545 .
O7 Dy1' O5 71.1(6) . .
O1 Dy1' O5 129(2) . .
O8 Dy1' O5 127.0(17) . .
O3 Dy1' O5 69.0(8) 4 .
O6 Dy1' C12 14.6(8) 1_545 1_545
O7 Dy1' C12 82.3(17) . 1_545
O1 Dy1' C12 107.5(17) . 1_545
O8 Dy1' C12 101.5(18) . 1_545
O3 Dy1' C12 93.3(14) 4 1_545
O5 Dy1' C12 110.3(13) . 1_545
O6 Dy1' O2 164.5(10) 1_545 5_565
O7 Dy1' O2 77.8(13) . 5_565
O1 Dy1' O2 86.9(17) . 5_565
O8 Dy1' O2 67.1(12) . 5_565
O3 Dy1' O2 105(2) 4 5_565
O5 Dy1' O2 68.5(14) . 5_565
C12 Dy1' O2 159.3(7) 1_545 5_565
O6 Dy1' H7C 75.6 1_545 .
O7 Dy1' H7C 21.7 . .
O1 Dy1' H7C 156.9 . .
O8 Dy1' H7C 85.8 . .
O3 Dy1' H7C 123.8 4 .
O5 Dy1' H7C 73.8 . .
C12 Dy1' H7C 62.2 1_545 .
O2 Dy1' H7C 98.8 5_565 .
C1 O1 Dy1 152.4(11) . .
C1 O1 Dy1' 157.2(11) . .
C1 O2 Dy1 140.3(12) . 5_565
C1 O2 Dy1' 136.4(12) . 5_565
C2 O3 Dy1 91.8(10) . 4_545
C2 O3 Dy1' 106.8(18) . 4_545
C2 O4 Dy1 94.6(10) . 4_545
C11 O5 Dy1 150.1(11) . .
C11 O5 Dy1' 137.5(16) . .
C12 O6 Dy1' 146.2(15) . 1_565
C12 O6 Dy1 149.1(13) . 1_565
Dy1' O7 H7B 135.7 . .
Dy1 O7 H7B 128.3 . .
Dy1' O7 H7C 77.3 . .
Dy1 O7 H7C 91.0 . .
H7B O7 H7C 94.4 . .
Dy1' O8 H8B 125.6 . .
Dy1 O8 H8B 128.4 . .
Dy1' O8 H8C 119.5 . .
Dy1 O8 H8C 104.2 . .
H8B O8 H8C 90.6 . .
C3 S1 C6 87.1(11) . .
C7 S2 C6 87.9(12) . .
C14 S3 C19 169(10) 2 2
C14 S3 C15 45(10) 2 2
C14 S3 C13 45(10) 2 .
C19 S3 C13 141(2) 2 .
C15 S3 C13 90(10) 2 .
C13 S3 C16 86(10) . .
C18 S4 C20 144(10) 2 2
C20 S4 C17 149(3) 2 .
C20 S4 C15 116(10) 2 2
C17 S4 C15 91(10) . 2
C5 S1' C3 86(3) . .
C5 S2' C7 86(4) . .
O2 C1 O1 128.2(15) . .
O2 C1 C3 122.3(15) . .
O1 C1 C3 109.5(15) . .
O4 C2 O3 119.8(15) . .
O4 C2 C7 117.0(17) . .
O3 C2 C7 123.0(17) . .
O4 C2 Dy1 59.2(9) . 4_545
O3 C2 Dy1 60.6(8) . 4_545
C7 C2 Dy1 174.4(14) . 4_545
C4 C3 C4' 99(10) . .
C4 C3 C1 127(3) . .
C4' C3 C1 134(9) . .
C4 C3 S1 114(3) . .
C1 C3 S1 119.6(14) . .
C4' C3 S1' 115(10) . .
C1 C3 S1' 111(3) . .
S1 C3 S1' 129(3) . .
C3 C4 C5 117(3) . .
C3 C4 C9 127(7) . .
C5 C4 C9 117(7) . .
C4 C5 C8 150(5) . .
C4 C5 C6 105(3) . .
C8 C5 C6 105(4) . .
C4 C5 S2' 134(5) . .
C6 C5 S2' 121(4) . .
C8 C5 S1' 135(5) . .
C6 C5 S1' 120(3) . .
S2' C5 S1' 119(4) . .
C4' C6 C8' 152(10) . .
C4' C6 C5 104(10) . .
C8' C6 C5 104(10) . .
C4' C6 S2 139(10) . .
C5 C6 S2 116.9(16) . .
C8' C6 S1 138(10) . .
C5 C6 S1 117.8(16) . .
S2 C6 S1 125.3(16) . .
C2 C7 C8 126(5) . .
C2 C7 C8' 133(10) . .
C8 C7 C8' 101(10) . .
C2 C7 S2 119.2(16) . .
C8 C7 S2 115(5) . .
C2 C7 S2' 112(4) . .
C8' C7 S2' 114(10) . .
S2 C7 S2' 128(4) . .
C10 C8 C7 132(10) . .
C10 C8 C5 113(10) . .
C7 C8 C5 115(5) . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10D 109.5 . .
C8 C10 H10E 109.5 . .
H10D C10 H10E 109.5 . .
C8 C10 H10F 109.5 . .
H10D C10 H10F 109.5 . .
H10E C10 H10F 109.5 . .
C3 C4' C6 115(10) . .
C3 C4' C9' 124(10) . .
C6 C4' C9' 121(10) . .
C7 C8' C6 115(10) . .
C7 C8' C10' 139(10) . .
C4' C9' H9'1 109.5 . .
C4' C9' H9'2 109.5 . .
H9'1 C9' H9'2 109.5 . .
C4' C9' H9'3 109.5 . .
H9'1 C9' H9'3 109.5 . .
H9'2 C9' H9'3 109.5 . .
C8' C10' H10A 109.5 . .
C8' C10' H10B 109.5 . .
H10A C10' H10B 109.5 . .
C8' C10' H10C 109.5 . .
H10A C10' H10C 109.5 . .
H10B C10' H10C 109.5 . .
O5 C11 O5 124.7(19) 2 .
O5 C11 C13 117.7(10) 2 .
O5 C11 C13 117.7(10) . .
O6 C12 O6 127(2) 2 .
O6 C12 C17 116.6(12) 2 .
O6 C12 C17 116.6(12) . .
O6 C12 Dy1' 110.0(15) . 2_565
C17 C12 Dy1' 132.4(5) . 2_565
O6 C12 Dy1' 110.0(15) 2 1_565
C17 C12 Dy1' 132.4(5) . 1_565
Dy1' C12 Dy1' 95.3(9) 2_565 1_565
C14 C13 C14 96(5) . 2
C14 C13 C11 132(3) . .
C14 C13 C11 132(3) 2 .
C14 C13 S3 111(3) 2 2
C11 C13 S3 116.7(8) . 2
C14 C13 S3 111(3) . .
C11 C13 S3 116.7(8) . .
S3 C13 S3 126.6(16) 2 .
S3 C14 C13 120(10) 2 .
S3 C14 C15 119(10) 2 .
C13 C14 C15 120(10) . .
C13 C14 C19 125(6) . .
C16 C15 C14 101(10) . .
C16 C15 C18 104(10) . .
C18 C15 C15 104(10) . 2
C15 C15 S4 114(10) 2 2
C16 C15 S3 116(10) . 2
C15 C15 S3 117(10) 2 2
C15 C16 C14 107(10) . 2
C16 C16 S3 120(10) 2 .
C15 C16 S3 121(10) . .
C15 C16 S4 61(10) 2 .
C18 C17 C18 100(8) 2 .
C18 C17 C12 130(4) 2 .
C18 C17 C12 130(4) . .
C18 C17 S4 113(3) 2 2
C12 C17 S4 116.3(13) . 2
C18 C17 S4 113(3) . .
C12 C17 S4 116.3(13) . .
S4 C17 S4 127(3) 2 .
S4 C18 C15 125(10) 2 .
S4 C18 C17 112(10) 2 .
C15 C18 C17 116(10) . .
C15 C18 C20 112(10) . .
C17 C18 C20 131(8) . .
S3 C19 H19A 105.0 2 .
C14 C19 H19A 107.3 . .
S3 C19 H19B 115.0 2 .
C14 C19 H19B 111.2 . .
H19A C19 H19B 109.5 . .
S3 C19 H19C 108.0 2 .
C14 C19 H19C 109.6 . .
H19A C19 H19C 109.5 . .
S4 C20 H20A 118.5 2 .
C18 C20 H20A 108.4 . .
S4 C20 H20B 107.3 2 .
C18 C20 H20B 111.5 . .
H20A C20 H20B 109.7 . .
S4 C20 H20C 102.0 2 .
C18 C20 H20C 108.2 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O6 2.268(13) 1_545
Dy1 O2 2.270(14) 5_565
Dy1 O1 2.290(11) .
Dy1 O5 2.319(10) .
Dy1 O4 2.433(12) 4
Dy1 O7 2.437(11) .
Dy1 O8 2.455(10) .
Dy1 O3 2.461(11) 4
Dy1 C2 2.824(17) 4
Dy1' O6 1.62(6) 1_545
Dy1' O7 2.266(17) .
Dy1' O1 2.35(2) .
Dy1' O8 2.419(15) .
Dy1' O3 2.467(18) 4
Dy1' O5 2.55(3) .
Dy1' C12 2.74(7) 1_545
Dy1' O2 2.86(6) 5_565
Dy1' H7C 2.2381 .
O1 C1 1.278(19) .
O2 C1 1.182(19) .
O2 Dy1 2.270(14) 5_565
O2 Dy1' 2.86(6) 5_565
O3 C2 1.31(2) .
O3 Dy1 2.461(11) 4_545
O3 Dy1' 2.467(18) 4_545
O4 C2 1.250(19) .
O4 Dy1 2.433(12) 4_545
O5 C11 1.237(13) .
O6 C12 1.244(16) .
O6 Dy1' 1.62(6) 1_565
O6 Dy1 2.268(13) 1_565
O7 H7B 0.8502 .
O7 H7C 0.8492 .
O8 H8B 0.8494 .
O8 H8C 0.8489 .
S1 C3 1.75(3) .
S1 C6 1.79(3) .
S2 C7 1.73(3) .
S2 C6 1.78(3) .
S3 C14 0.52(6) 2
S3 C19 1.00(3) 2
S3 C15 1.7(6) 2
S3 C13 1.72(2) .
S3 C16 1.7(6) .
S4 C18 0.46(8) 2
S4 C20 1.13(5) 2
S4 C17 1.63(4) .
S4 C15 1.7(5) 2
S4 C16 1.8(5) .
S1' C5 1.77(7) .
S1' C3 1.78(8) .
S2' C5 1.76(11) .
S2' C7 1.79(10) .
C1 C3 1.49(2) .
C2 C7 1.39(2) .
C2 Dy1 2.824(17) 4_545
C3 C4 1.42(9) .
C3 C4' 1.4(3) .
C4 C5 1.43(9) .
C4 C9 1.44(6) .
C5 C8 1.44(13) .
C5 C6 1.46(3) .
C6 C4' 1.5(3) .
C6 C8' 1.5(3) .
C7 C8 1.41(12) .
C7 C8' 1.4(3) .
C8 C10 1.35(9) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10D 0.9600 .
C10 H10E 0.9600 .
C10 H10F 0.9600 .
C4' C9' 1.50(19) .
C8' C10' 1.5(2) .
C9' H9'1 0.9600 .
C9' H9'2 0.9600 .
C9' H9'3 0.9600 .
C10' H10A 0.9600 .
C10' H10B 0.9600 .
C10' H10C 0.9600 .
C11 O5 1.237(13) 2
C11 C13 1.47(3) .
C12 O6 1.244(16) 2
C12 C17 1.48(3) .
C12 Dy1' 2.74(7) 2_565
C12 Dy1' 2.74(7) 1_565
C13 C14 1.39(9) .
C13 C14 1.39(9) 2
C13 S3 1.72(2) 2
C14 S3 0.52(6) 2
C14 C15 1.4(6) .
C14 C16 1.4(6) 2
C14 C19 1.51(5) .
C15 C16 0.1(17) 2
C15 C16 1.40(6) .
C15 C18 1.4(6) .
C15 C15 1.5(15) 2
C15 S4 1.7(5) 2
C15 S3 1.7(6) 2
C16 C15 0.1(17) 2
C16 C16 1.3(14) 2
C16 C14 1.4(6) 2
C16 C18 1.5(5) 2
C17 C18 1.40(16) 2
C17 C18 1.40(16) .
C17 S4 1.63(4) 2
C18 S4 0.46(8) 2
C18 C16 1.5(5) 2
C18 C20 1.52(9) .
C19 S3 1.00(3) 2
C19 H19A 0.9602 .
C19 H19B 0.9614 .
C19 H19C 0.9603 .
C20 S4 1.13(5) 2
C20 H20A 0.9606 .
C20 H20B 0.9613 .
C20 H20C 0.9601 .
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 0.250 -0.018 0.231 824.4 102.8
2 0.750 0.167 0.118 824.4 102.8
