#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:48:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180016 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031002.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_7031002
loop_
_publ_author_name
'Bartolomé, E'
'Bartolomé, J'
'Melnic, S.'
'Prodius, D.'
'Shova, S.'
'Arauzo, A.'
'Luzón, J'
'Badía-Romano, L'
'Luis, F.'
'Turta, C.'
_publ_section_title
;
 Magnetic relaxation versus 3D long-range ordering in {Dy2Ba(α-fur)8}n
 furoate polymers.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10999
_journal_page_last               11013
_journal_paper_doi               10.1039/c4dt00538d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C40 H32 Ba Dy2 O28, 2(H2 O)'
_chemical_formula_sum            'C40 H36 Ba Dy2 O30'
_chemical_formula_weight         1459.03
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.899(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3267(10)
_cell_length_b                   22.611(2)
_cell_length_c                   10.5693(8)
_cell_measurement_reflns_used    5635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      3.35
_cell_volume                     2435.0(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9286
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.36
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0368
_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)+(0.0330P)²+6.4846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                3977
_reflns_number_total             4742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00538d2.cif
_cod_data_source_block           new
_cod_depositor_comments          'Adding full bibliography for 7031002.cif.'
_cod_database_code               7031002
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C4(H4), C9(H9), C15(H15), C18(H18), C20(H20), C13(H13),
 C19(H19), C10(H10), C14(H14), C5(H5)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.86207(2) 0.963832(12) 0.29027(2) 0.01981(8) Uani 1 d 1 . . .
O10 O 1.0500(3) 1.00670(17) 0.2779(3) 0.0232(8) Uani 1 d 1 . . .
O12 O 1.2507(4) 1.04586(19) 0.2240(4) 0.0315(10) Uani 1 d 1 . . .
O7 O 0.8903(4) 0.90713(16) 0.1076(4) 0.0273(9) Uani 1 d 1 . . .
O4 O 0.7895(4) 1.02241(17) 0.0642(4) 0.0265(9) Uani 1 d 1 . . .
O5 O 0.5944(4) 1.0634(2) 0.0212(4) 0.0340(10) Uani 1 d 1 . . .
O9 O 0.9814(4) 0.87886(17) -0.0851(4) 0.0337(10) Uani 1 d 1 . . .
O2W O 0.6343(4) 0.9794(2) 0.2065(4) 0.0405(11) Uani 1 d 1 . . .
H2WA H 0.6047 1.0084 0.1492 0.049 Uiso 1 d 1 R . .
H2WB H 0.5688 0.9579 0.1536 0.049 Uiso 1 d 1 R . .
O1 O 0.8550(4) 1.06148(18) 0.3469(4) 0.0322(9) Uani 1 d 1 . . .
O6 O 0.7931(4) 1.0822(2) -0.1577(4) 0.0364(10) Uani 1 d 1 . . .
O1W O 0.7554(4) 0.87076(19) 0.2807(4) 0.0396(11) Uani 1 d 1 . . .
H1WA H 0.7511 0.8543 0.3519 0.048 Uiso 1 d 1 R . .
H1WB H 0.7799 0.8477 0.2318 0.048 Uiso 1 d 1 R . .
O8 O 0.8110(6) 0.8155(2) 0.0934(5) 0.0513(14) Uani 1 d 1 . . .
C6 C 0.6910(6) 1.0561(3) -0.0041(5) 0.0264(13) Uani 1 d 1 . . .
C11 C 1.1460(5) 1.0290(2) 0.3792(5) 0.0209(11) Uani 1 d 1 . . .
C3 C 0.6757(7) 1.1614(3) 0.2833(7) 0.0405(16) Uani 1 d 1 . . .
H3 H 0.6393 1.1382 0.2027 0.049 Uiso 1 calc 1 R . .
C8 C 0.6034(6) 1.1270(3) -0.2151(6) 0.0359(15) Uani 1 d 1 . . .
H8 H 0.5248 1.1392 -0.2156 0.043 Uiso 1 calc 1 R . .
C4 C 0.6256(8) 1.2153(3) 0.3041(8) 0.054(2) Uani 1 d 1 . . .
H4 H 0.5502 1.2345 0.2410 0.065 Uiso 1 calc 1 R . .
C7 C 0.6903(6) 1.0894(3) -0.1246(5) 0.0266(13) Uani 1 d 1 . . .
C12 C 1.2618(6) 1.0471(2) 0.3595(5) 0.0253(12) Uani 1 d 1 . . .
C1 C 0.8737(6) 1.0988(2) 0.4432(5) 0.0249(12) Uani 1 d 1 . . .
C9 C 0.6545(7) 1.1449(3) -0.3109(6) 0.0377(16) Uani 1 d 1 . . .
H9 H 0.6157 1.1709 -0.3861 0.045 Uiso 1 calc 1 R . .
C2 C 0.7848(6) 1.1493(3) 0.3997(6) 0.0290(13) Uani 1 d 1 . . .
C15 C 1.3689(7) 1.0616(3) 0.2333(7) 0.0425(17) Uani 1 d 1 . . .
H15 H 1.3888 1.0650 0.1571 0.051 Uiso 1 calc 1 R . .
C16 C 0.8717(6) 0.8544(3) 0.0620(6) 0.0309(14) Uani 1 d 1 . . .
C18 C 0.9277(8) 0.7845(3) -0.0977(8) 0.054(2) Uani 1 d 1 . . .
H18 H 0.8952 0.7485 -0.0838 0.065 Uiso 1 calc 1 R . .
C20 C 1.0211(7) 0.8511(3) -0.1748(6) 0.0395(16) Uani 1 d 1 . . .
H20 H 1.0630 0.8699 -0.2224 0.047 Uiso 1 calc 1 R . .
C17 C 0.9226(7) 0.8357(3) -0.0403(6) 0.0338(14) Uani 1 d 1 . . .
C13 C 1.3847(6) 1.0615(3) 0.4479(6) 0.0407(17) Uani 1 d 1 . . .
H13 H 1.4187 1.0642 0.5453 0.049 Uiso 1 calc 1 R . .
O3 O 0.8066(5) 1.1941(2) 0.4960(4) 0.0467(12) Uani 1 d 1 . . .
C19 C 0.9924(8) 0.7947(3) -0.1849(7) 0.050(2) Uani 1 d 1 . . .
H19 H 1.0106 0.7668 -0.2384 0.060 Uiso 1 calc 1 R . .
C10 C 0.7691(7) 1.1170(3) -0.2714(6) 0.0380(16) Uani 1 d 1 . . .
H10 H 0.8242 1.1207 -0.3152 0.046 Uiso 1 calc 1 R . .
C14 C 1.4535(7) 1.0717(4) 0.3666(7) 0.052(2) Uani 1 d 1 . . .
H14 H 1.5407 1.0833 0.3995 0.063 Uiso 1 calc 1 R . .
C5 C 0.7083(9) 1.2337(3) 0.4331(9) 0.064(2) Uani 1 d 1 . . .
H5 H 0.6995 1.2688 0.4739 0.076 Uiso 1 calc 1 R . .
Ba1 Ba 1.0000 1.0000 0.0000 0.01847(11) Uani 1 d 2 S T P
O11 O 1.1525(4) 1.03833(19) 0.4989(3) 0.0306(9) Uani 1 d 1 . . .
O2 O 0.9605(4) 1.09606(18) 0.5682(4) 0.0308(9) Uani 1 d 1 . . .
O3W O 0.7062(7) 0.7992(3) 0.4785(6) 0.081(2) Uani 1 d 1 . . .
H3WA H 0.7302 0.7640 0.5102 0.097 Uiso 1 d 1 R . .
H3WB H 0.7285 0.8263 0.5420 0.097 Uiso 1 d 1 R . .
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'
Ba Ba -0.3244 2.2819 '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'
O O 0.0106 0.0060 '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
O10 Dy1 O7 75.15(13) . .
O10 Dy1 O4 70.53(12) . .
O10 Dy1 O1W 142.54(14) . .
O10 Dy1 Ba1 40.31(8) . .
O7 Dy1 O4 68.34(12) . .
O7 Dy1 Ba1 44.74(9) . .
O4 Dy1 Ba1 42.32(9) . .
O2W Dy1 O10 140.52(14) . .
O2W Dy1 O7 106.23(14) . .
O2W Dy1 O4 73.58(13) . .
O2W Dy1 O1W 70.60(16) . .
O2W Dy1 Ba1 113.72(10) . .
O1 Dy1 O10 76.02(14) . .
O1 Dy1 O7 137.63(13) . .
O1 Dy1 O4 73.12(13) . .
O1 Dy1 O2W 78.34(15) . .
O1 Dy1 O1W 140.99(15) . .
O1 Dy1 Ba1 94.10(10) . .
O1 Dy1 O11 75.12(14) . 3_776
O1 Dy1 O2 120.47(14) . 3_776
O1W Dy1 O7 75.25(13) . .
O1W Dy1 O4 117.85(13) . .
O1W Dy1 Ba1 119.53(9) . .
O11 Dy1 O10 120.13(12) 3_776 .
O11 Dy1 O7 147.01(14) 3_776 .
O11 Dy1 O4 142.35(14) 3_776 .
O11 Dy1 O2W 80.68(14) 3_776 .
O11 Dy1 O1W 77.04(14) 3_776 .
O11 Dy1 Ba1 160.33(10) 3_776 .
O11 Dy1 O2 76.94(13) 3_776 3_776
O2 Dy1 O10 74.55(14) 3_776 .
O2 Dy1 O7 80.21(13) 3_776 .
O2 Dy1 O4 137.62(13) 3_776 .
O2 Dy1 O2W 144.92(15) 3_776 .
O2 Dy1 O1W 78.24(15) 3_776 .
O2 Dy1 Ba1 95.30(9) 3_776 .
Dy1 O10 Ba1 105.28(12) . .
C11 O10 Dy1 125.2(3) . .
C11 O10 Ba1 129.4(3) . .
C12 O12 Ba1 117.0(3) . .
C15 O12 C12 106.3(4) . .
C15 O12 Ba1 136.2(3) . .
Dy1 O7 Ba1 98.92(12) . .
C16 O7 Dy1 137.2(4) . .
C16 O7 Ba1 123.9(3) . .
Dy1 O4 Ba1 100.05(12) . .
C6 O4 Dy1 133.3(3) . .
C6 O4 Ba1 126.6(3) . .
C20 O9 C17 105.6(5) . .
C20 O9 Ba1 131.0(4) . .
C17 O9 Ba1 123.4(3) . .
Dy1 O2W H2WA 113.9 . .
Dy1 O2W H2WB 130.7 . .
H2WA O2W H2WB 90.8 . .
C1 O1 Dy1 146.8(4) . .
C7 O6 Ba1 119.9(3) . .
C10 O6 C7 107.1(5) . .
C10 O6 Ba1 132.9(4) . .
Dy1 O1W H1WA 124.1 . .
Dy1 O1W H1WB 105.5 . .
H1WA O1W H1WB 114.8 . .
O4 C6 C7 117.6(5) . .
O5 C6 O4 126.0(5) . .
O5 C6 C7 116.4(5) . .
O10 C11 C12 119.1(4) . .
O10 C11 O11 125.3(5) . .
O11 C11 C12 115.6(5) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
C2 C3 C4 108.0(6) . .
C7 C8 H8 126.6 . .
C7 C8 C9 106.7(6) . .
C9 C8 H8 126.6 . .
C3 C4 H4 126.9 . .
C5 C4 C3 106.2(7) . .
C5 C4 H4 126.9 . .
O6 C7 C6 118.5(5) . .
C8 C7 O6 109.7(5) . .
C8 C7 C6 131.8(6) . .
O12 C12 C11 117.2(4) . .
C13 C12 O12 109.0(5) . .
C13 C12 C11 133.6(5) . .
O1 C1 C2 114.7(5) . .
O2 C1 O1 126.3(5) . .
O2 C1 C2 119.1(5) . .
C8 C9 H9 126.7 . .
C10 C9 C8 106.5(5) . .
C10 C9 H9 126.7 . .
C3 C2 C1 133.2(6) . .
C3 C2 O3 108.9(5) . .
O3 C2 C1 117.8(5) . .
O12 C15 H15 124.6 . .
C14 C15 O12 110.8(5) . .
C14 C15 H15 124.6 . .
O7 C16 C17 119.2(5) . .
O8 C16 O7 125.5(5) . .
O8 C16 C17 115.2(5) . .
C17 C18 H18 126.5 . .
C17 C18 C19 107.0(6) . .
C19 C18 H18 126.5 . .
O9 C20 H20 124.5 . .
C19 C20 O9 110.9(6) . .
C19 C20 H20 124.5 . .
O9 C17 C16 116.6(5) . .
C18 C17 O9 109.8(5) . .
C18 C17 C16 133.6(6) . .
C12 C13 H13 126.3 . .
C12 C13 C14 107.4(5) . .
C14 C13 H13 126.3 . .
C5 O3 C2 106.2(5) . .
C18 C19 H19 126.7 . .
C20 C19 C18 106.6(6) . .
C20 C19 H19 126.7 . .
O6 C10 H10 125.0 . .
C9 C10 O6 110.0(5) . .
C9 C10 H10 125.0 . .
C15 C14 C13 106.4(6) . .
C15 C14 H14 126.8 . .
C13 C14 H14 126.8 . .
C4 C5 O3 110.7(7) . .
C4 C5 H5 124.6 . .
O3 C5 H5 124.6 . .
O10 Ba1 O10 180.00(16) 3_775 .
O10 Ba1 O12 123.37(10) . 3_775
O10 Ba1 O12 56.63(10) 3_775 3_775
O10 Ba1 O12 56.63(10) . .
O10 Ba1 O12 123.37(10) 3_775 .
O10 Ba1 O7 117.05(10) 3_775 .
O10 Ba1 O7 62.95(10) . .
O10 Ba1 O7 117.05(10) . 3_775
O10 Ba1 O7 62.95(10) 3_775 3_775
O10 Ba1 O4 61.91(11) . .
O10 Ba1 O4 61.91(11) 3_775 3_775
O10 Ba1 O4 118.09(11) . 3_775
O10 Ba1 O4 118.09(11) 3_775 .
O10 Ba1 O9 70.00(11) 3_775 .
O10 Ba1 O9 70.00(11) . 3_775
O10 Ba1 O9 110.00(11) 3_775 3_775
O10 Ba1 O9 110.00(11) . .
O10 Ba1 O6 71.39(11) . 3_775
O10 Ba1 O6 108.61(11) 3_775 3_775
O10 Ba1 O6 108.61(11) . .
O10 Ba1 O6 71.39(11) 3_775 .
O12 Ba1 O12 180.0 3_775 .
O7 Ba1 O12 111.21(10) 3_775 3_775
O7 Ba1 O12 68.79(10) . 3_775
O7 Ba1 O12 111.21(10) . .
O7 Ba1 O12 68.79(10) 3_775 .
O7 Ba1 O7 180.000(1) 3_775 .
O4 Ba1 O12 111.23(10) . .
O4 Ba1 O12 68.77(10) . 3_775
O4 Ba1 O12 68.77(10) 3_775 .
O4 Ba1 O12 111.23(10) 3_775 3_775
O4 Ba1 O7 58.75(11) 3_775 3_775
O4 Ba1 O7 121.25(11) . 3_775
O4 Ba1 O7 121.25(11) 3_775 .
O4 Ba1 O7 58.75(11) . .
O4 Ba1 O4 180.0 . 3_775
O4 Ba1 O9 107.23(12) . .
O4 Ba1 O9 72.77(12) . 3_775
O4 Ba1 O9 107.23(12) 3_775 3_775
O4 Ba1 O9 72.77(12) 3_775 .
O4 Ba1 O6 122.73(11) 3_775 .
O4 Ba1 O6 122.73(11) . 3_775
O4 Ba1 O6 57.27(11) 3_775 3_775
O4 Ba1 O6 57.27(11) . .
O9 Ba1 O12 119.79(12) . .
O9 Ba1 O12 119.79(12) 3_775 3_775
O9 Ba1 O12 60.21(12) . 3_775
O9 Ba1 O12 60.21(12) 3_775 .
O9 Ba1 O7 56.45(10) 3_775 3_775
O9 Ba1 O7 123.55(10) . 3_775
O9 Ba1 O7 123.55(10) 3_775 .
O9 Ba1 O7 56.45(10) . .
O9 Ba1 O9 180.0 3_775 .
O9 Ba1 O6 120.37(13) 3_775 3_775
O9 Ba1 O6 59.63(12) . 3_775
O9 Ba1 O6 120.37(12) . .
O9 Ba1 O6 59.63(12) 3_775 .
O6 Ba1 O12 60.85(12) 3_775 .
O6 Ba1 O12 119.15(12) 3_775 3_775
O6 Ba1 O12 119.15(12) . .
O6 Ba1 O12 60.85(12) . 3_775
O6 Ba1 O7 108.22(12) 3_775 3_775
O6 Ba1 O7 71.78(12) 3_775 .
O6 Ba1 O7 71.78(12) . 3_775
O6 Ba1 O7 108.22(12) . .
O6 Ba1 O6 180.000(1) . 3_775
C11 O11 Dy1 167.2(4) . 3_776
C1 O2 Dy1 139.3(4) . 3_776
H3WA O3W H3WB 114.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O10 2.394(4) .
Dy1 O7 2.452(3) .
Dy1 O4 2.535(4) .
Dy1 O2W 2.359(4) .
Dy1 O1 2.298(4) .
Dy1 O1W 2.407(4) .
Dy1 Ba1 4.0877(4) .
Dy1 O11 2.306(3) 3_776
Dy1 O2 2.342(4) 3_776
O10 C11 1.251(6) .
O10 Ba1 2.741(3) .
O12 C12 1.382(6) .
O12 C15 1.347(7) .
O12 Ba1 2.979(4) .
O7 C16 1.269(7) .
O7 Ba1 2.913(4) .
O4 C6 1.282(7) .
O4 Ba1 2.795(4) .
O5 C6 1.246(7) .
O9 C20 1.367(7) .
O9 C17 1.376(7) .
O9 Ba1 2.862(4) .
O2W H2WA 0.8570 .
O2W H2WB 0.8584 .
O1 C1 1.267(6) .
O6 C7 1.364(7) .
O6 C10 1.361(7) .
O6 Ba1 2.883(4) .
O1W H1WA 0.8600 .
O1W H1WB 0.8604 .
O8 C16 1.247(7) .
C6 C7 1.476(8) .
C11 C12 1.474(7) .
C11 O11 1.253(6) .
C3 H3 0.9300 .
C3 C4 1.401(10) .
C3 C2 1.337(8) .
C8 H8 0.9300 .
C8 C7 1.337(8) .
C8 C9 1.427(9) .
C4 H4 0.9300 .
C4 C5 1.339(10) .
C12 C13 1.334(8) .
C1 C2 1.458(8) .
C1 O2 1.257(6) .
C9 H9 0.9300 .
C9 C10 1.336(9) .
C2 O3 1.380(7) .
C15 H15 0.9300 .
C15 C14 1.333(9) .
C16 C17 1.492(8) .
C18 H18 0.9300 .
C18 C17 1.320(9) .
C18 C19 1.424(9) .
C20 H20 0.9300 .
C20 C19 1.310(9) .
C13 H13 0.9300 .
C13 C14 1.409(8) .
O3 C5 1.355(9) .
C19 H19 0.9300 .
C10 H10 0.9300 .
C14 H14 0.9300 .
C5 H5 0.9300 .
Ba1 O10 2.741(3) 3_775
Ba1 O12 2.979(4) 3_775
Ba1 O7 2.913(4) 3_775
Ba1 O4 2.795(4) 3_775
Ba1 O9 2.862(4) 3_775
Ba1 O6 2.883(4) 3_775
O11 Dy1 2.306(3) 3_776
O2 Dy1 2.342(4) 3_776
O3W H3WA 0.8600 .
O3W H3WB 0.8600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WA O5 0.86 1.80 2.622(6) 159.4 .
O2W H2WB O5 0.86 2.02 2.827(6) 156.3 3_675
O1W H1WA O3W 0.86 2.05 2.884(6) 163.8 .
O1W H1WB O7 0.86 2.55 2.966(5) 110.4 .
O1W H1WB O8 0.86 1.80 2.639(6) 164.0 .
O3W H3WA O8 0.86 2.04 2.890(7) 172.7 4_576
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
Dy1 O10 C11 C12 172.6(4) . .
Dy1 O10 C11 O11 -8.5(8) . .
Dy1 O10 Ba1 O10 24.0(9) . 3_775
Dy1 O10 Ba1 O12 3.4(2) . 3_775
Dy1 O10 Ba1 O12 -176.6(2) . .
Dy1 O10 Ba1 O7 148.77(13) . 3_775
Dy1 O10 Ba1 O7 -31.23(13) . .
Dy1 O10 Ba1 O4 -144.04(12) . 3_775
Dy1 O10 Ba1 O4 35.96(12) . .
Dy1 O10 Ba1 O9 -63.42(16) . .
Dy1 O10 Ba1 O9 116.58(16) . 3_775
Dy1 O10 Ba1 O6 70.23(16) . .
Dy1 O10 Ba1 O6 -109.77(16) . 3_775
Dy1 O7 C16 O8 10.9(10) . .
Dy1 O7 C16 C17 -170.5(4) . .
Dy1 O7 Ba1 O10 -150.37(12) . 3_775
Dy1 O7 Ba1 O10 29.63(12) . .
Dy1 O7 Ba1 O12 -119.76(15) . 3_775
Dy1 O7 Ba1 O12 60.24(15) . .
Dy1 O7 Ba1 O7 -53(100) . 3_775
Dy1 O7 Ba1 O4 -42.40(12) . .
Dy1 O7 Ba1 O4 137.60(12) . 3_775
Dy1 O7 Ba1 O9 172.71(19) . .
Dy1 O7 Ba1 O9 -7.29(19) . 3_775
Dy1 O7 Ba1 O6 -72.44(14) . .
Dy1 O7 Ba1 O6 107.56(14) . 3_775
Dy1 O4 C6 O5 -8.3(9) . .
Dy1 O4 C6 C7 172.2(3) . .
Dy1 O4 Ba1 O10 -32.92(11) . .
Dy1 O4 Ba1 O10 147.08(11) . 3_775
Dy1 O4 Ba1 O12 -61.74(15) . .
Dy1 O4 Ba1 O12 118.26(15) . 3_775
Dy1 O4 Ba1 O7 40.87(11) . .
Dy1 O4 Ba1 O7 -139.13(11) . 3_775
Dy1 O4 Ba1 O4 76(100) . 3_775
Dy1 O4 Ba1 O9 -109.00(14) . 3_775
Dy1 O4 Ba1 O9 71.00(14) . .
Dy1 O4 Ba1 O6 6.45(19) . 3_775
Dy1 O4 Ba1 O6 -173.55(19) . .
Dy1 O1 C1 C2 -147.2(5) . .
Dy1 O1 C1 O2 33.6(11) . .
O10 Dy1 O7 C16 147.1(6) . .
O10 Dy1 O7 Ba1 -31.44(12) . .
O10 Dy1 O4 C6 -140.9(5) . .
O10 Dy1 O4 Ba1 35.61(12) . .
O10 Dy1 O1 C1 -104.8(7) . .
O10 C11 C12 O12 8.6(8) . .
O10 C11 C12 C13 -165.6(7) . .
O10 C11 O11 Dy1 36(2) . 3_776
O12 C12 C13 C14 2.1(8) . .
O12 C15 C14 C13 0.3(9) . .
O7 Dy1 O10 C11 -147.9(4) . .
O7 Dy1 O10 Ba1 34.57(13) . .
O7 Dy1 O4 C6 137.8(5) . .
O7 Dy1 O4 Ba1 -45.65(13) . .
O7 Dy1 O1 C1 -153.2(6) . .
O7 C16 C17 O9 -3.5(9) . .
O7 C16 C17 C18 174.2(8) . .
O4 Dy1 O10 C11 140.2(4) . .
O4 Dy1 O10 Ba1 -37.29(12) . .
O4 Dy1 O7 C16 -138.3(6) . .
O4 Dy1 O7 Ba1 43.16(12) . .
O4 Dy1 O1 C1 -178.4(7) . .
O4 C6 C7 O6 0.5(8) . .
O4 C6 C7 C8 179.6(6) . .
O5 C6 C7 O6 -179.0(5) . .
O5 C6 C7 C8 0.0(9) . .
O9 C20 C19 C18 0.8(9) . .
O2W Dy1 O10 C11 114.4(4) . .
O2W Dy1 O10 Ba1 -63.1(2) . .
O2W Dy1 O7 C16 -74.0(6) . .
O2W Dy1 O7 Ba1 107.54(15) . .
O2W Dy1 O4 C6 22.3(5) . .
O2W Dy1 O4 Ba1 -161.15(17) . .
O2W Dy1 O1 C1 105.5(7) . .
O1 Dy1 O10 C11 63.5(4) . .
O1 Dy1 O10 Ba1 -114.04(15) . .
O1 Dy1 O7 C16 -164.3(5) . .
O1 Dy1 O7 Ba1 17.2(3) . .
O1 Dy1 O4 C6 -60.2(5) . .
O1 Dy1 O4 Ba1 116.37(16) . .
O1 C1 C2 C3 10.1(10) . .
O1 C1 C2 O3 -174.6(5) . .
O1 C1 O2 Dy1 3.3(9) . 3_776
O1W Dy1 O10 C11 -109.1(4) . .
O1W Dy1 O10 Ba1 73.4(2) . .
O1W Dy1 O7 C16 -9.7(6) . .
O1W Dy1 O7 Ba1 171.79(17) . .
O1W Dy1 O4 C6 79.1(5) . .
O1W Dy1 O4 Ba1 -104.34(15) . .
O1W Dy1 O1 C1 68.0(8) . .
O8 C16 C17 O9 175.2(6) . .
O8 C16 C17 C18 -7.1(12) . .
C6 O4 Ba1 O10 -36.1(4) . 3_775
C6 O4 Ba1 O10 143.9(4) . .
C6 O4 Ba1 O12 115.1(4) . .
C6 O4 Ba1 O12 -64.9(4) . 3_775
C6 O4 Ba1 O7 37.7(4) . 3_775
C6 O4 Ba1 O7 -142.3(4) . .
C6 O4 Ba1 O4 -107(100) . 3_775
C6 O4 Ba1 O9 -112.2(4) . .
C6 O4 Ba1 O9 67.8(4) . 3_775
C6 O4 Ba1 O6 3.3(4) . .
C6 O4 Ba1 O6 -176.7(4) . 3_775
C11 O10 Ba1 O10 -153.3(11) . 3_775
C11 O10 Ba1 O12 -174.0(4) . 3_775
C11 O10 Ba1 O12 6.0(4) . .
C11 O10 Ba1 O7 -28.6(5) . 3_775
C11 O10 Ba1 O7 151.4(5) . .
C11 O10 Ba1 O4 -141.4(5) . .
C11 O10 Ba1 O4 38.6(5) . 3_775
C11 O10 Ba1 O9 -60.8(4) . 3_775
C11 O10 Ba1 O9 119.2(4) . .
C11 O10 Ba1 O6 -107.1(4) . .
C11 O10 Ba1 O6 72.9(4) . 3_775
C11 C12 C13 C14 176.6(7) . .
C3 C4 C5 O3 -1.0(10) . .
C3 C2 O3 C5 -0.7(8) . .
C8 C9 C10 O6 0.5(8) . .
C4 C3 C2 C1 175.7(6) . .
C4 C3 C2 O3 0.2(8) . .
C7 O6 C10 C9 -0.6(7) . .
C7 O6 Ba1 O10 -38.9(4) . .
C7 O6 Ba1 O10 141.1(4) . 3_775
C7 O6 Ba1 O12 -100.4(4) . .
C7 O6 Ba1 O12 79.6(4) . 3_775
C7 O6 Ba1 O7 27.9(4) . .
C7 O6 Ba1 O7 -152.1(4) . 3_775
C7 O6 Ba1 O4 -2.7(4) . .
C7 O6 Ba1 O4 177.3(4) . 3_775
C7 O6 Ba1 O9 89.1(4) . .
C7 O6 Ba1 O9 -90.9(4) . 3_775
C7 O6 Ba1 O6 -49(100) . 3_775
C7 C8 C9 C10 -0.2(8) . .
C12 O12 C15 C14 0.9(8) . .
C12 O12 Ba1 O10 179.5(3) . 3_775
C12 O12 Ba1 O10 -0.5(3) . .
C12 O12 Ba1 O12 19.2(4) . 3_775
C12 O12 Ba1 O7 146.6(4) . 3_775
C12 O12 Ba1 O7 -33.4(4) . .
C12 O12 Ba1 O4 30.1(4) . .
C12 O12 Ba1 O4 -149.9(4) . 3_775
C12 O12 Ba1 O9 84.0(4) . 3_775
C12 O12 Ba1 O9 -96.0(4) . .
C12 O12 Ba1 O6 93.5(4) . .
C12 O12 Ba1 O6 -86.5(4) . 3_775
C12 C11 O11 Dy1 -145.2(15) . 3_776
C12 C13 C14 C15 -1.5(9) . .
C1 C2 O3 C5 -177.1(6) . .
C9 C8 C7 O6 -0.2(7) . .
C9 C8 C7 C6 -179.3(6) . .
C2 C3 C4 C5 0.5(9) . .
C2 C1 O2 Dy1 -175.8(4) . 3_776
C2 O3 C5 C4 1.1(9) . .
C15 O12 C12 C11 -177.4(5) . .
C15 O12 C12 C13 -1.9(7) . .
C15 O12 Ba1 O10 171.1(6) . .
C15 O12 Ba1 O10 -8.9(6) . 3_775
C15 O12 Ba1 O12 -169.1(7) . 3_775
C15 O12 Ba1 O7 -41.8(6) . 3_775
C15 O12 Ba1 O7 138.2(6) . .
C15 O12 Ba1 O4 -158.3(6) . .
C15 O12 Ba1 O4 21.7(6) . 3_775
C15 O12 Ba1 O9 75.7(6) . .
C15 O12 Ba1 O9 -104.3(6) . 3_775
C15 O12 Ba1 O6 -94.9(6) . .
C15 O12 Ba1 O6 85.1(6) . 3_775
C16 O7 Ba1 O10 -149.1(5) . .
C16 O7 Ba1 O10 30.9(5) . 3_775
C16 O7 Ba1 O12 -118.5(4) . .
C16 O7 Ba1 O12 61.5(4) . 3_775
C16 O7 Ba1 O7 128(100) . 3_775
C16 O7 Ba1 O4 -41.2(5) . 3_775
C16 O7 Ba1 O4 138.8(5) . .
C16 O7 Ba1 O9 -6.1(4) . .
C16 O7 Ba1 O9 173.9(4) . 3_775
C16 O7 Ba1 O6 108.8(5) . .
C16 O7 Ba1 O6 -71.2(5) . 3_775
C20 O9 C17 C16 179.0(6) . .
C20 O9 C17 C18 0.8(8) . .
C20 O9 Ba1 O10 -143.1(5) . .
C20 O9 Ba1 O10 36.9(5) . 3_775
C20 O9 Ba1 O12 -80.9(5) . .
C20 O9 Ba1 O12 99.1(5) . 3_775
C20 O9 Ba1 O7 -177.9(6) . .
C20 O9 Ba1 O7 2.1(6) . 3_775
C20 O9 Ba1 O4 -28.8(5) . 3_775
C20 O9 Ba1 O4 151.2(5) . .
C20 O9 Ba1 O9 155(73) . 3_775
C20 O9 Ba1 O6 -90.5(5) . 3_775
C20 O9 Ba1 O6 89.5(5) . .
C17 O9 C20 C19 -1.0(8) . .
C17 O9 Ba1 O10 -141.4(5) . 3_775
C17 O9 Ba1 O10 38.6(5) . .
C17 O9 Ba1 O12 -79.2(4) . 3_775
C17 O9 Ba1 O12 100.8(4) . .
C17 O9 Ba1 O7 -176.1(4) . 3_775
C17 O9 Ba1 O7 3.9(4) . .
C17 O9 Ba1 O4 152.9(5) . 3_775
C17 O9 Ba1 O4 -27.1(5) . .
C17 O9 Ba1 O9 -23(73) . 3_775
C17 O9 Ba1 O6 91.2(4) . 3_775
C17 O9 Ba1 O6 -88.8(4) . .
C17 C18 C19 C20 -0.3(10) . .
C19 C18 C17 O9 -0.3(9) . .
C19 C18 C17 C16 -178.1(7) . .
C10 O6 C7 C6 179.8(5) . .
C10 O6 C7 C8 0.5(7) . .
C10 O6 Ba1 O10 144.6(5) . .
C10 O6 Ba1 O10 -35.4(5) . 3_775
C10 O6 Ba1 O12 83.1(5) . .
C10 O6 Ba1 O12 -96.9(5) . 3_775
C10 O6 Ba1 O7 -148.6(5) . .
C10 O6 Ba1 O7 31.4(5) . 3_775
C10 O6 Ba1 O4 0.8(6) . 3_775
C10 O6 Ba1 O4 -179.2(6) . .
C10 O6 Ba1 O9 92.6(5) . 3_775
C10 O6 Ba1 O9 -87.4(5) . .
C10 O6 Ba1 O6 135(100) . 3_775
Ba1 Dy1 O10 C11 177.5(5) . .
Ba1 Dy1 O7 C16 178.5(6) . .
Ba1 Dy1 O4 C6 -176.5(5) . .
Ba1 Dy1 O1 C1 -141.1(7) . .
Ba1 O10 C11 C12 -10.5(7) . .
Ba1 O10 C11 O11 168.4(4) . .
Ba1 O12 C12 C11 -3.4(6) . .
Ba1 O12 C12 C13 172.1(4) . .
Ba1 O12 C15 C14 -171.3(5) . .
Ba1 O7 C16 O8 -170.9(5) . .
Ba1 O7 C16 C17 7.7(8) . .
Ba1 O4 C6 O5 176.0(4) . .
Ba1 O4 C6 C7 -3.5(7) . .
Ba1 O9 C20 C19 -179.5(5) . .
Ba1 O9 C17 C16 -2.3(7) . .
Ba1 O9 C17 C18 179.4(5) . .
Ba1 O6 C7 C6 2.4(6) . .
Ba1 O6 C7 C8 -176.9(4) . .
Ba1 O6 C10 C9 176.2(4) . .
O11 Dy1 O10 C11 0.2(5) 3_776 .
O11 Dy1 O10 Ba1 -177.27(13) 3_776 .
O11 Dy1 O7 C16 24.0(7) 3_776 .
O11 Dy1 O7 Ba1 -154.49(19) 3_776 .
O11 Dy1 O4 C6 -26.5(6) 3_776 .
O11 Dy1 O4 Ba1 150.03(17) 3_776 .
O11 Dy1 O1 C1 22.1(7) 3_776 .
O11 C11 C12 O12 -170.4(5) . .
O11 C11 C12 C13 15.4(10) . .
O2 Dy1 O10 C11 -64.2(4) 3_776 .
O2 Dy1 O10 Ba1 118.30(15) 3_776 .
O2 Dy1 O7 C16 70.6(6) 3_776 .
O2 Dy1 O7 Ba1 -107.90(15) 3_776 .
O2 Dy1 O4 C6 -177.1(4) 3_776 .
O2 Dy1 O4 Ba1 -0.6(2) 3_776 .
O2 Dy1 O1 C1 -42.5(7) 3_776 .
O2 C1 C2 C3 -170.6(7) . .
O2 C1 C2 O3 4.6(8) . .
