#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:55:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179518 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/15/4341580.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_4341580
loop_
_publ_author_name
'Ren, Yi-Xia'
'Zheng, Xiang-Jun'
'Li, Li-Cun'
'Yuan, Da-Qiang'
'An, Miao'
'Jin, Lin-Pei'
_publ_section_title
;
 Three-Dimensional Frameworks Based on Dodecanuclear Dy-hydroxo Wheel
 Cluster with Slow Relaxation of Magnetization.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141113084659009
_journal_paper_doi               10.1021/ic502042h
_journal_year                    2014
_chemical_formula_sum            'C32 H42 Dy6 Na2 O47 S4'
_chemical_formula_weight         2327.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 119.110(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.953(3)
_cell_length_b                   17.962(2)
_cell_length_c                   13.8757(17)
_cell_measurement_reflns_used    1517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.7765
_cell_measurement_theta_min      2.2675
_cell_volume                     5869.1(12)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17953
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.664
_diffrn_reflns_theta_min         1.728
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.816
_exptl_absorpt_correction_T_max  0.5737
_exptl_absorpt_correction_T_min  0.5398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.448
_refine_diff_density_min         -2.557
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0668P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4849
_reflns_number_total             6863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502042h_si_002.cif
_cod_data_source_block           Dy
_cod_original_cell_volume        5869.1(13)
_cod_database_code               4341580
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.574
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.47743(3) 1.0000 0.33995(6) 0.01302(17) Uani 1 2 d S T P
Dy2 Dy 0.63278(3) 1.0000 0.41307(6) 0.01178(17) Uani 1 2 d S T P
Dy3 Dy 0.52282(2) 0.89572(3) 0.15881(4) 0.01280(14) Uani 1 1 d . . .
Dy4 Dy 0.57811(2) 0.76525(4) 0.03659(5) 0.02301(17) Uani 1 1 d . . .
S1 S 0.57987(14) 0.6647(2) -0.1808(3) 0.0327(8) Uani 1 1 d . . .
S2 S 0.64156(13) 0.6634(2) 0.2865(3) 0.0302(8) Uani 1 1 d . . .
Na1 Na 0.6284(4) 0.5000 0.1707(7) 0.065(3) Uani 1 2 d S T P
Na2 Na 0.8636(5) 0.5000 -0.0584(11) 0.087(4) Uani 1 2 d S T P
O1 O 0.8510(3) 0.5825(4) 0.4420(6) 0.0190(17) Uani 1 1 d . . .
O2 O 0.9069(3) 0.6810(5) 0.4802(8) 0.035(2) Uani 1 1 d . . .
O3 O 0.6711(3) 0.8965(5) 0.3752(6) 0.0241(19) Uani 1 1 d . . .
O4 O 0.6162(3) 0.8302(4) 0.2238(6) 0.0157(17) Uani 1 1 d . . .
O5 O 0.6147(3) 0.6668(5) 0.1633(7) 0.026(2) Uani 1 1 d . . .
O6 O 0.6075(3) 0.6989(6) 0.3280(7) 0.039(3) Uani 1 1 d . . .
O7 O 0.6566(4) 0.5887(6) 0.3224(9) 0.052(3) Uani 1 1 d . . .
O8 O 0.5721(3) 0.8882(5) -0.2728(7) 0.0236(19) Uani 1 1 d . . .
O9 O 0.5646(3) 0.8333(5) -0.1365(6) 0.0184(17) Uani 1 1 d . . .
O10 O 0.8319(3) 0.7073(5) -0.0824(7) 0.030(2) Uani 1 1 d . . .
O11 O 0.7851(4) 0.6021(6) -0.1056(9) 0.045(3) Uani 1 1 d . U .
O12 O 0.5288(4) 0.6995(6) -0.2666(7) 0.037(2) Uani 1 1 d . . .
O13 O 0.5890(4) 0.5892(6) -0.2034(9) 0.050(3) Uani 1 1 d . U .
O14 O 0.5836(3) 0.6706(5) -0.0705(7) 0.029(2) Uani 1 1 d . . .
O15 O 0.5519(3) 0.8906(4) 0.0241(5) 0.0136(16) Uani 1 1 d . . .
H15 H 0.5770 0.9229 0.0346 0.016 Uiso 1 1 d R U .
O16 O 0.5145(3) 0.7704(4) 0.1058(6) 0.0192(18) Uani 1 1 d . . .
H16 H 0.5208 0.7363 0.1528 0.023 Uiso 1 1 d R U .
O17 O 0.5825(4) 1.0000 0.2113(9) 0.023(3) Uani 1 2 d S T P
H17 H 0.6038 1.0000 0.1820 0.027 Uiso 1 2 d R U P
O18 O 0.5504(3) 0.9241(4) 0.3434(6) 0.0126(15) Uani 1 1 d . U .
H18 H 0.5563 0.8847 0.3814 0.015 Uiso 1 1 d R U .
O19 O 0.4700(4) 1.0000 0.1585(8) 0.014(2) Uani 1 2 d S T P
H19 H 0.4363 1.0000 0.1046 0.016 Uiso 1 2 d R U P
O20 O 0.7391(5) 1.0000 0.5190(9) 0.023(3) Uani 1 2 d S T P
H20 H 0.7600 0.9634 0.5230 0.028 Uiso 1 1 d R U .
O21 O 0.5000 0.9204(12) 0.5000 0.075(4) Uani 1 2 d S T P
H21 H 0.5282 0.8926 0.5134 0.090 Uiso 1 1 d R U .
O22 O 0.3822(6) 1.0000 0.3171(13) 0.075(4) Uani 1 2 d S T P
H22 H 0.3747 0.9637 0.3472 0.090 Uiso 1 1 d R U .
O23 O 0.5350(6) 0.5000 0.1501(13) 0.075(4) Uani 1 2 d S T P
H23 H 0.5352 0.5391 0.1848 0.090 Uiso 1 1 d R U .
O24 O 0.7214(7) 0.5000 0.1945(14) 0.084(6) Uani 1 2 d S T P
H24A H 0.7345 0.5000 0.1499 0.100 Uiso 1 2 d R U P
H24B H 0.7517 0.5000 0.2564 0.100 Uiso 1 2 d R U P
O25 O 0.5896(7) 0.5000 -0.0163(12) 0.064(5) Uani 1 2 d S T P
H25 H 0.5895 0.5365 -0.0554 0.076 Uiso 1 1 d R U .
O26 O 0.7550(9) 1.0000 -0.0188(15) 0.090(3) Uani 1 2 d S T P
H26 H 0.7440 1.0369 0.0042 0.108 Uiso 1 1 d R U .
O27 O 0.5399(9) 0.5000 -0.3411(15) 0.090(3) Uani 1 2 d S T P
H27 H 0.5547 0.5371 -0.2986 0.108 Uiso 1 1 d R U .
O28 O 0.7118(9) 0.5000 -0.2776(15) 0.090(3) Uani 1 2 d S T P
H28 H 0.7276 0.5382 -0.2383 0.108 Uiso 1 1 d R U .
O29 O 0.4529(13) 0.7067(16) -0.432(2) 0.090(3) Uani 0.5 1 d . . P
H29A H 0.4823 0.7118 -0.3689 0.108 Uiso 0.5 1 d R U P
H29B H 0.4403 0.7498 -0.4563 0.108 Uiso 0.5 1 d R U P
O30 O 0.5000 0.6399(11) 0.0000 0.090(3) Uani 1 2 d S T P
H30 H 0.5288 0.6145 0.0436 0.108 Uiso 1 1 d R U .
C1 C 0.8120(5) 0.7790(7) 0.4132(9) 0.019(3) Uani 1 1 d . . .
H1 H 0.8478 0.8024 0.4386 0.023 Uiso 1 1 calc R U .
C2 C 0.7639(5) 0.8212(7) 0.3817(9) 0.021(3) Uani 1 1 d . . .
H2 H 0.7676 0.8739 0.3870 0.025 Uiso 1 1 calc R U .
C3 C 0.7107(4) 0.7910(6) 0.3432(8) 0.011(2) Uani 1 1 d . U .
C4 C 0.7061(5) 0.7131(7) 0.3349(10) 0.018(2) Uani 1 1 d . . .
C5 C 0.7549(5) 0.6690(7) 0.3658(10) 0.026(3) Uani 1 1 d . . .
H5 H 0.7515 0.6164 0.3582 0.031 Uiso 1 1 calc R U .
C6 C 0.8078(5) 0.7023(6) 0.4074(9) 0.016(2) Uani 1 1 d . . .
C7 C 0.8597(5) 0.6529(7) 0.4463(9) 0.018(3) Uani 1 1 d . . .
C8 C 0.6619(5) 0.8418(7) 0.3115(9) 0.018(3) Uani 1 1 d . . .
C9 C 0.7359(4) 0.7160(7) -0.1319(9) 0.017(2) Uani 1 1 d . . .
C10 C 0.6875(5) 0.6778(7) -0.1480(9) 0.022(3) Uani 1 1 d . . .
H10 H 0.6876 0.6249 -0.1452 0.026 Uiso 1 1 calc R U .
C11 C 0.6387(5) 0.7174(7) -0.1684(10) 0.021(3) Uani 1 1 d . . .
C12 C 0.6388(4) 0.7936(6) -0.1740(9) 0.013(2) Uani 1 1 d . U .
C13 C 0.6866(4) 0.8327(6) -0.1609(9) 0.016(2) Uani 1 1 d . . .
H13 H 0.6858 0.8853 -0.1676 0.019 Uiso 1 1 calc R U .
C14 C 0.7351(5) 0.7926(7) -0.1379(9) 0.019(3) Uani 1 1 d . . .
H14 H 0.7684 0.8184 -0.1261 0.023 Uiso 1 1 calc R U .
C15 C 0.7880(5) 0.6713(7) -0.1041(9) 0.019(3) Uani 1 1 d . . .
C16 C 0.5875(4) 0.8415(6) -0.1975(9) 0.015(2) Uani 1 1 d . U .
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'
Na Na 0.0362 0.0249 '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
O8 Dy1 O8 118.3(4) 2_655 5_675
O8 Dy1 O18 79.7(3) 2_655 .
O8 Dy1 O18 143.9(3) 5_675 .
O8 Dy1 O18 143.9(3) 2_655 6_575
O8 Dy1 O18 79.7(3) 5_675 6_575
O18 Dy1 O18 70.1(4) . 6_575
O8 Dy1 O19 81.0(2) 2_655 .
O8 Dy1 O19 81.0(2) 5_675 .
O18 Dy1 O19 70.8(3) . .
O18 Dy1 O19 70.8(3) 6_575 .
O8 Dy1 O22 65.6(2) 2_655 .
O8 Dy1 O22 65.6(2) 5_675 .
O18 Dy1 O22 144.60(18) . .
O18 Dy1 O22 144.60(18) 6_575 .
O19 Dy1 O22 108.4(4) . .
O8 Dy1 O21 72.7(4) 2_655 .
O8 Dy1 O21 134.6(4) 5_675 .
O18 Dy1 O21 79.0(3) . .
O18 Dy1 O21 118.5(2) 6_575 .
O19 Dy1 O21 142.9(4) . .
O22 Dy1 O21 84.2(3) . .
O8 Dy1 O21 134.6(4) 2_655 5_676
O8 Dy1 O21 72.7(4) 5_675 5_676
O18 Dy1 O21 118.5(2) . 5_676
O18 Dy1 O21 79.0(3) 6_575 5_676
O19 Dy1 O21 142.9(4) . 5_676
O22 Dy1 O21 84.2(3) . 5_676
O21 Dy1 O21 71.2(8) . 5_676
O8 Dy1 Dy3 117.82(19) 2_655 6_575
O8 Dy1 Dy3 67.45(19) 5_675 6_575
O18 Dy1 Dy3 76.43(18) . 6_575
O18 Dy1 Dy3 36.57(17) 6_575 6_575
O19 Dy1 Dy3 36.95(14) . 6_575
O22 Dy1 Dy3 125.2(3) . 6_575
O21 Dy1 Dy3 150.58(3) . 6_575
O21 Dy1 Dy3 107.1(4) 5_676 6_575
O8 Dy1 Dy3 67.45(19) 2_655 .
O8 Dy1 Dy3 117.82(19) 5_675 .
O18 Dy1 Dy3 36.57(17) . .
O18 Dy1 Dy3 76.43(18) 6_575 .
O19 Dy1 Dy3 36.95(14) . .
O22 Dy1 Dy3 125.2(3) . .
O21 Dy1 Dy3 107.1(4) . .
O21 Dy1 Dy3 150.58(3) 5_676 .
Dy3 Dy1 Dy3 59.35(2) 6_575 .
O8 Dy1 Dy2 116.6(2) 2_655 .
O8 Dy1 Dy2 116.6(2) 5_675 .
O18 Dy1 Dy2 36.87(17) . .
O18 Dy1 Dy2 36.86(17) 6_575 .
O19 Dy1 Dy2 78.5(2) . .
O22 Dy1 Dy2 173.1(4) . .
O21 Dy1 Dy2 90.15(2) . .
O21 Dy1 Dy2 90.15(2) 5_676 .
Dy3 Dy1 Dy2 60.444(16) 6_575 .
Dy3 Dy1 Dy2 60.444(16) . .
O8 Dy1 Dy1 104.4(2) 2_655 5_676
O8 Dy1 Dy1 104.4(2) 5_675 5_676
O18 Dy1 Dy1 100.15(17) . 5_676
O18 Dy1 Dy1 100.15(17) 6_575 5_676
O19 Dy1 Dy1 168.7(2) . 5_676
O22 Dy1 Dy1 82.9(4) . 5_676
O21 Dy1 Dy1 35.6(4) . 5_676
O21 Dy1 Dy1 35.6(4) 5_676 5_676
Dy3 Dy1 Dy1 135.79(2) 6_575 5_676
Dy3 Dy1 Dy1 135.79(2) . 5_676
Dy2 Dy1 Dy1 90.18(3) . 5_676
O3 Dy2 O3 107.3(4) . 6_575
O3 Dy2 O1 141.4(3) . 4_656
O3 Dy2 O1 76.8(3) 6_575 4_656
O3 Dy2 O1 76.8(3) . 7_666
O3 Dy2 O1 141.4(3) 6_575 7_666
O1 Dy2 O1 77.7(4) 4_656 7_666
O3 Dy2 O18 143.5(3) . 6_575
O3 Dy2 O18 83.0(3) 6_575 6_575
O1 Dy2 O18 74.6(3) 4_656 6_575
O1 Dy2 O18 117.1(3) 7_666 6_575
O3 Dy2 O18 83.0(3) . .
O3 Dy2 O18 143.5(3) 6_575 .
O1 Dy2 O18 117.1(3) 4_656 .
O1 Dy2 O18 74.6(3) 7_666 .
O18 Dy2 O18 70.1(3) 6_575 .
O3 Dy2 O17 78.5(2) . .
O3 Dy2 O17 78.5(2) 6_575 .
O1 Dy2 O17 138.1(2) 4_656 .
O1 Dy2 O17 138.1(2) 7_666 .
O18 Dy2 O17 69.3(3) 6_575 .
O18 Dy2 O17 69.3(3) . .
O3 Dy2 O20 67.8(2) . .
O3 Dy2 O20 67.8(2) 6_575 .
O1 Dy2 O20 79.4(3) 4_656 .
O1 Dy2 O20 79.4(3) 7_666 .
O18 Dy2 O20 144.61(17) 6_575 .
O18 Dy2 O20 144.61(17) . .
O17 Dy2 O20 120.7(4) . .
O3 Dy2 Dy1 119.8(2) . .
O3 Dy2 Dy1 119.8(2) 6_575 .
O1 Dy2 Dy1 87.15(19) 4_656 .
O1 Dy2 Dy1 87.15(19) 7_666 .
O18 Dy2 Dy1 36.88(17) 6_575 .
O18 Dy2 Dy1 36.88(17) . .
O17 Dy2 Dy1 76.6(2) . .
O20 Dy2 Dy1 162.7(3) . .
O3 Dy2 Dy3 114.7(2) . 6_575
O3 Dy2 Dy3 68.09(19) 6_575 6_575
O1 Dy2 Dy3 102.59(19) 4_656 6_575
O1 Dy2 Dy3 146.48(19) 7_666 6_575
O18 Dy2 Dy3 35.89(17) 6_575 6_575
O18 Dy2 Dy3 75.75(17) . 6_575
O17 Dy2 Dy3 36.21(14) . 6_575
O20 Dy2 Dy3 134.00(19) . 6_575
Dy1 Dy2 Dy3 59.581(15) . 6_575
O3 Dy2 Dy3 68.09(19) . .
O3 Dy2 Dy3 114.7(2) 6_575 .
O1 Dy2 Dy3 146.48(19) 4_656 .
O1 Dy2 Dy3 102.59(19) 7_666 .
O18 Dy2 Dy3 75.75(17) 6_575 .
O18 Dy2 Dy3 35.89(17) . .
O17 Dy2 Dy3 36.21(14) . .
O20 Dy2 Dy3 134.00(19) . .
Dy1 Dy2 Dy3 59.582(15) . .
Dy3 Dy2 Dy3 58.78(2) 6_575 .
O17 Dy3 O16 144.3(3) . .
O17 Dy3 O18 71.5(3) . .
O16 Dy3 O18 118.8(3) . .
O17 Dy3 O19 71.8(3) . .
O16 Dy3 O19 143.0(3) . .
O18 Dy3 O19 72.5(3) . .
O17 Dy3 O15 117.7(3) . 2_655
O16 Dy3 O15 73.9(3) . 2_655
O18 Dy3 O15 146.7(2) . 2_655
O19 Dy3 O15 80.2(3) . 2_655
O17 Dy3 O15 80.5(3) . .
O16 Dy3 O15 74.4(3) . .
O18 Dy3 O15 145.4(2) . .
O19 Dy3 O15 117.7(3) . .
O15 Dy3 O15 65.3(3) 2_655 .
O17 Dy3 O9 149.8(3) . 2_655
O16 Dy3 O9 65.7(3) . 2_655
O18 Dy3 O9 90.7(2) . 2_655
O19 Dy3 O9 79.8(3) . 2_655
O15 Dy3 O9 65.6(2) 2_655 2_655
O15 Dy3 O9 122.9(2) . 2_655
O17 Dy3 O4 81.2(3) . .
O16 Dy3 O4 65.8(2) . .
O18 Dy3 O4 88.8(2) . .
O19 Dy3 O4 150.8(3) . .
O15 Dy3 O4 123.4(2) 2_655 .
O15 Dy3 O4 66.7(2) . .
O9 Dy3 O4 123.7(3) 2_655 .
O17 Dy3 Dy4 106.7(2) . .
O16 Dy3 Dy4 39.48(18) . .
O18 Dy3 Dy4 131.94(17) . .
O19 Dy3 Dy4 154.6(2) . .
O15 Dy3 Dy4 78.46(18) 2_655 .
O15 Dy3 Dy4 39.57(19) . .
O9 Dy3 Dy4 103.34(18) 2_655 .
O4 Dy3 Dy4 45.20(17) . .
O17 Dy3 Dy4 154.7(3) . 2_655
O16 Dy3 Dy4 38.74(18) . 2_655
O18 Dy3 Dy4 132.98(18) . 2_655
O19 Dy3 Dy4 106.3(2) . 2_655
O15 Dy3 Dy4 39.51(19) 2_655 2_655
O15 Dy3 Dy4 78.39(18) . 2_655
O9 Dy3 Dy4 45.00(18) 2_655 2_655
O4 Dy3 Dy4 102.86(17) . 2_655
Dy4 Dy3 Dy4 63.84(2) . 2_655
O17 Dy3 Dy3 36.9(2) . 6_575
O16 Dy3 Dy3 163.73(19) . 6_575
O18 Dy3 Dy3 77.48(18) . 6_575
O19 Dy3 Dy3 37.2(2) . 6_575
O15 Dy3 Dy3 92.24(19) 2_655 6_575
O15 Dy3 Dy3 92.24(19) . 6_575
O9 Dy3 Dy3 116.80(18) 2_655 6_575
O4 Dy3 Dy3 117.89(17) . 6_575
Dy4 Dy3 Dy3 130.451(14) . 6_575
Dy4 Dy3 Dy3 130.413(14) 2_655 6_575
O17 Dy3 Dy1 78.0(3) . .
O16 Dy3 Dy1 132.16(19) . .
O18 Dy3 Dy1 37.02(16) . .
O19 Dy3 Dy1 38.4(2) . .
O15 Dy3 Dy1 110.65(17) 2_655 .
O15 Dy3 Dy1 152.49(19) . .
O9 Dy3 Dy1 73.35(18) 2_655 .
O4 Dy3 Dy1 125.74(17) . .
Dy4 Dy3 Dy1 166.83(2) . .
Dy4 Dy3 Dy1 116.78(2) 2_655 .
Dy3 Dy3 Dy1 60.326(10) 6_575 .
O10 Dy4 O14 86.9(3) 7_665 .
O10 Dy4 O16 143.4(3) 7_665 2_655
O14 Dy4 O16 82.0(3) . 2_655
O10 Dy4 O16 141.5(3) 7_665 .
O14 Dy4 O16 125.6(3) . .
O16 Dy4 O16 69.3(3) 2_655 .
O10 Dy4 O15 93.2(3) 7_665 .
O14 Dy4 O15 140.5(3) . .
O16 Dy4 O15 74.7(3) 2_655 .
O16 Dy4 O15 74.8(3) . .
O10 Dy4 O5 87.2(3) 7_665 .
O14 Dy4 O5 78.0(3) . .
O16 Dy4 O5 123.8(3) 2_655 .
O16 Dy4 O5 81.2(3) . .
O15 Dy4 O5 141.5(3) . .
O10 Dy4 O9 78.6(3) 7_665 .
O14 Dy4 O9 76.8(3) . .
O16 Dy4 O9 65.0(3) 2_655 .
O16 Dy4 O9 124.6(3) . .
O15 Dy4 O9 64.6(2) . .
O5 Dy4 O9 151.6(3) . .
O10 Dy4 O4 76.6(3) 7_665 .
O14 Dy4 O4 150.2(3) . .
O16 Dy4 O4 125.6(3) 2_655 .
O16 Dy4 O4 65.1(2) . .
O15 Dy4 O4 66.1(2) . .
O5 Dy4 O4 76.6(3) . .
O9 Dy4 O4 122.6(3) . .
O10 Dy4 Dy3 111.1(2) 7_665 .
O14 Dy4 Dy3 161.8(2) . .
O16 Dy4 Dy3 81.65(19) 2_655 .
O16 Dy4 Dy3 39.61(19) . .
O15 Dy4 Dy3 39.82(17) . .
O5 Dy4 Dy3 104.9(2) . .
O9 Dy4 Dy3 103.18(17) . .
O4 Dy4 Dy3 44.13(16) . .
O10 Dy4 Dy3 112.7(2) 7_665 2_655
O14 Dy4 Dy3 104.8(2) . 2_655
O16 Dy4 Dy3 39.4(2) 2_655 2_655
O16 Dy4 Dy3 81.25(19) . 2_655
O15 Dy4 Dy3 39.73(16) . 2_655
O5 Dy4 Dy3 159.97(19) . 2_655
O9 Dy4 Dy3 43.48(16) . 2_655
O4 Dy4 Dy3 104.44(17) . 2_655
Dy3 Dy4 Dy3 66.41(2) . 2_655
O10 Dy4 Dy4 167.2(2) 7_665 2_655
O14 Dy4 Dy4 103.7(2) . 2_655
O16 Dy4 Dy4 34.99(19) 2_655 2_655
O16 Dy4 Dy4 34.51(18) . 2_655
O15 Dy4 Dy4 74.10(17) . 2_655
O5 Dy4 Dy4 101.93(19) . 2_655
O9 Dy4 Dy4 96.60(16) . 2_655
O4 Dy4 Dy4 96.66(16) . 2_655
Dy3 Dy4 Dy4 58.117(15) . 2_655
Dy3 Dy4 Dy4 58.047(15) 2_655 2_655
O13 S1 O12 114.9(6) . .
O13 S1 O14 111.0(6) . .
O12 S1 O14 112.0(5) . .
O13 S1 C11 106.4(6) . .
O12 S1 C11 107.2(6) . .
O14 S1 C11 104.6(5) . .
O7 S2 O6 113.9(7) . .
O7 S2 O5 109.6(6) . .
O6 S2 O5 112.9(5) . .
O7 S2 C4 106.4(6) . .
O6 S2 C4 108.8(6) . .
O5 S2 C4 104.6(5) . .
O6 S2 Na1 130.6(5) . .
O5 S2 Na1 66.5(4) . .
C4 S2 Na1 119.3(4) . .
O25 Na1 O24 91.6(7) . .
O25 Na1 O23 89.5(6) . .
O24 Na1 O23 179.0(7) . .
O25 Na1 O7 139.3(3) . 6_565
O24 Na1 O7 90.8(5) . 6_565
O23 Na1 O7 88.4(5) . 6_565
O25 Na1 O7 139.3(3) . .
O24 Na1 O7 90.8(5) . .
O23 Na1 O7 88.4(5) . .
O7 Na1 O7 81.3(5) 6_565 .
O25 Na1 O5 88.9(2) . .
O24 Na1 O5 96.2(2) . .
O23 Na1 O5 83.8(2) . .
O7 Na1 O5 131.2(4) 6_565 .
O7 Na1 O5 50.5(3) . .
O25 Na1 O5 88.9(2) . 6_565
O24 Na1 O5 96.2(2) . 6_565
O23 Na1 O5 83.8(2) . 6_565
O7 Na1 O5 50.5(3) 6_565 6_565
O7 Na1 O5 131.2(4) . 6_565
O5 Na1 O5 167.4(4) . 6_565
O25 Na1 S2 115.99(16) . 6_565
O24 Na1 S2 94.4(3) . 6_565
O23 Na1 S2 85.2(3) . 6_565
O7 Na1 S2 23.4(2) 6_565 6_565
O7 Na1 S2 104.3(4) . 6_565
O5 Na1 S2 152.6(4) . 6_565
O5 Na1 S2 27.11(17) 6_565 6_565
O25 Na1 S2 115.99(16) . .
O24 Na1 S2 94.4(3) . .
O23 Na1 S2 85.2(3) . .
O7 Na1 S2 104.3(4) 6_565 .
O7 Na1 S2 23.4(2) . .
O5 Na1 S2 27.11(17) . .
O5 Na1 S2 152.6(4) 6_565 .
S2 Na1 S2 126.9(3) 6_565 .
O11 Na2 O11 88.4(6) 6_565 .
O11 Na2 O15 175.5(6) 6_565 7_665
O11 Na2 O15 92.4(3) . 7_665
O11 Na2 O15 92.4(3) 6_565 4_645
O11 Na2 O15 175.5(6) . 4_645
O15 Na2 O15 86.5(4) 7_665 4_645
O11 Na2 O19 120.9(4) 6_565 3_545
O11 Na2 O19 120.9(4) . 3_545
O15 Na2 O19 62.3(3) 7_665 3_545
O15 Na2 O19 62.3(3) 4_645 3_545
C7 O1 Dy2 128.7(7) . 7_666
C8 O3 Dy2 145.9(7) . .
C8 O4 Dy3 127.4(7) . .
C8 O4 Dy4 141.0(7) . .
Dy3 O4 Dy4 90.7(2) . .
S2 O5 Dy4 132.8(5) . .
S2 O5 Na1 86.4(4) . .
Dy4 O5 Na1 140.8(4) . .
S2 O7 Na1 113.4(6) . .
C16 O8 Dy1 143.7(7) . 5_675
C16 O9 Dy3 126.8(7) . 2_655
C16 O9 Dy4 141.6(7) . .
Dy3 O9 Dy4 91.5(2) 2_655 .
C15 O10 Dy4 161.5(8) . 7_665
C15 O11 Na2 130.9(8) . .
S1 O12 H29A 159.5 . .
S1 O14 Dy4 136.1(5) . .
Dy4 O15 Dy3 100.8(3) . 2_655
Dy4 O15 Dy3 100.6(3) . .
Dy3 O15 Dy3 114.5(3) 2_655 .
Dy4 O15 Na2 117.4(3) . 7_665
Dy3 O15 Na2 110.3(4) 2_655 7_665
Dy3 O15 Na2 112.7(4) . 7_665
Dy4 O15 H15 117.2 . .
Dy3 O15 H15 110.5 2_655 .
Dy3 O15 H15 112.6 . .
Dy4 O16 Dy4 110.5(3) 2_655 .
Dy4 O16 Dy3 101.8(3) 2_655 .
Dy4 O16 Dy3 100.9(3) . .
Dy4 O16 H16 110.9 2_655 .
Dy4 O16 H16 112.0 . .
Dy3 O16 H16 119.8 . .
Dy3 O17 Dy3 106.2(4) 6_575 .
Dy3 O17 Dy2 105.7(3) 6_575 .
Dy3 O17 Dy2 105.7(3) . .
Dy3 O17 H17 111.9 6_575 .
Dy3 O17 H17 111.9 . .
Dy2 O17 H17 114.9 . .
Dy3 O18 Dy2 107.8(3) . .
Dy3 O18 Dy1 106.4(3) . .
Dy2 O18 Dy1 106.2(3) . .
Dy3 O18 H18 111.1 . .
Dy2 O18 H18 111.8 . .
Dy1 O18 H18 113.2 . .
Dy3 O19 Dy3 105.6(4) 6_575 .
Dy3 O19 Dy1 104.7(3) 6_575 .
Dy3 O19 Dy1 104.7(3) . .
Dy3 O19 Na2 106.6(3) 6_575 3_455
Dy3 O19 Na2 106.6(3) . 3_455
Dy1 O19 Na2 126.9(5) . 3_455
Dy3 O19 H19 112.9 6_575 .
Dy3 O19 H19 112.9 . .
Dy1 O19 H19 115.2 . .
Dy2 O20 H20 124.8 . .
Dy1 O21 Dy1 108.8(8) . 5_676
Dy1 O21 H21 109.9 . .
Dy1 O21 H21 109.9 5_676 .
Dy1 O22 H22 115.2 . .
Na1 O23 H23 102.4 . .
Na1 O24 H24A 133.5 . .
Na1 O24 H24B 125.2 . .
H24A O24 H24B 101.4 . .
Na1 O25 H25 125.8 . .
H29A O29 H29B 107.8 . .
C2 C1 C6 119.5(11) . .
C2 C1 H1 120.3 . .
C6 C1 H1 120.3 . .
C3 C2 C1 123.3(11) . .
C3 C2 H2 118.4 . .
C1 C2 H2 118.4 . .
C2 C3 C4 117.4(10) . .
C2 C3 C8 118.7(10) . .
C4 C3 C8 123.9(10) . .
C3 C4 C5 120.0(10) . .
C3 C4 S2 124.4(8) . .
C5 C4 S2 115.5(9) . .
C6 C5 C4 120.2(11) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C1 C6 C5 119.6(11) . .
C1 C6 C7 121.8(10) . .
C5 C6 C7 118.6(10) . .
O2 C7 O1 123.7(10) . .
O2 C7 C6 119.9(11) . .
O1 C7 C6 116.4(10) . .
O4 C8 O3 125.0(10) . .
O4 C8 C3 119.7(10) . .
O3 C8 C3 115.3(10) . .
C14 C9 C10 119.9(10) . .
C14 C9 C15 122.4(10) . .
C10 C9 C15 117.7(11) . .
C9 C10 C11 119.7(12) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 119.5(11) . .
C12 C11 S1 123.4(9) . .
C10 C11 S1 117.1(10) . .
C11 C12 C13 121.4(10) . .
C11 C12 C16 123.4(10) . .
C13 C12 C16 115.3(10) . .
C14 C13 C12 118.4(11) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
C9 C14 C13 121.1(11) . .
C9 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
O11 C15 O10 124.5(11) . .
O11 C15 C9 119.2(11) . .
O10 C15 C9 116.4(11) . .
O8 C16 O9 124.3(10) . .
O8 C16 C12 117.3(10) . .
O9 C16 C12 118.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O8 2.340(8) 2_655
Dy1 O8 2.340(8) 5_675
Dy1 O18 2.375(7) .
Dy1 O18 2.375(7) 6_575
Dy1 O19 2.427(10) .
Dy1 O22 2.428(14) .
Dy1 O21 2.456(13) .
Dy1 O21 2.456(13) 5_676
Dy1 Dy3 3.7834(8) 6_575
Dy1 Dy3 3.7835(8) .
Dy1 Dy2 3.7986(11) .
Dy1 Dy1 3.9937(15) 5_676
Dy2 O3 2.308(8) .
Dy2 O3 2.308(8) 6_575
Dy2 O1 2.362(8) 4_656
Dy2 O1 2.362(8) 7_666
Dy2 O18 2.374(7) 6_575
Dy2 O18 2.374(7) .
Dy2 O17 2.446(11) .
Dy2 O20 2.506(11) .
Dy2 Dy3 3.8164(8) 6_575
Dy2 Dy3 3.8165(8) .
Dy3 O17 2.342(6) .
Dy3 O16 2.345(8) .
Dy3 O18 2.350(7) .
Dy3 O19 2.351(6) .
Dy3 O15 2.352(7) 2_655
Dy3 O15 2.353(7) .
Dy3 O9 2.488(7) 2_655
Dy3 O4 2.515(7) .
Dy3 Dy4 3.6121(8) .
Dy3 Dy4 3.6148(8) 2_655
Dy3 Dy3 3.7460(12) 6_575
Dy4 O10 2.242(8) 7_665
Dy4 O14 2.309(9) .
Dy4 O16 2.311(7) 2_655
Dy4 O16 2.339(7) .
Dy4 O15 2.341(8) .
Dy4 O5 2.346(8) .
Dy4 O9 2.557(8) .
Dy4 O4 2.563(7) .
Dy4 Dy3 3.6149(8) 2_655
Dy4 Dy4 3.8209(12) 2_655
S1 O13 1.441(10) .
S1 O12 1.453(10) .
S1 O14 1.488(9) .
S1 C11 1.782(12) .
S2 O7 1.420(10) .
S2 O6 1.448(10) .
S2 O5 1.498(9) .
S2 C4 1.770(12) .
S2 Na1 3.281(6) .
Na1 O25 2.278(18) .
Na1 O24 2.36(2) .
Na1 O23 2.391(17) .
Na1 O7 2.447(14) 6_565
Na1 O7 2.447(14) .
Na1 O5 3.014(9) .
Na1 O5 3.014(9) 6_565
Na1 S2 3.281(6) 6_565
Na2 O11 2.632(13) 6_565
Na2 O11 2.632(13) .
Na2 O15 2.868(11) 7_665
Na2 O15 2.868(11) 4_645
Na2 O19 2.981(16) 3_545
O1 C7 1.281(14) .
O1 Dy2 2.362(8) 7_666
O2 C7 1.230(14) .
O3 C8 1.263(14) .
O4 C8 1.257(13) .
O8 C16 1.243(13) .
O8 Dy1 2.340(8) 5_675
O9 C16 1.277(13) .
O9 Dy3 2.488(7) 2_655
O10 C15 1.250(14) .
O10 Dy4 2.242(8) 7_665
O11 C15 1.244(15) .
O15 Dy3 2.352(7) 2_655
O15 Na2 2.868(11) 7_665
O15 H15 0.8503 .
O16 Dy4 2.311(7) 2_655
O16 H16 0.8499 .
O17 Dy3 2.342(6) 6_575
O17 H17 0.8498 .
O18 H18 0.8499 .
O19 Dy3 2.351(6) 6_575
O19 Na2 2.981(16) 3_455
O19 H19 0.8500 .
O20 H20 0.8499 .
O21 Dy1 2.456(13) 5_676
O21 H21 0.8502 .
O22 H22 0.8500 .
O23 H23 0.8505 .
O24 H24A 0.8497 .
O24 H24B 0.8502 .
O25 H25 0.8501 .
O26 H26 0.8497 .
O27 H27 0.8498 .
O28 H28 0.8497 .
O29 H29A 0.8491 .
O29 H29B 0.8497 .
O30 H30 0.8495 .
C1 C2 1.378(15) .
C1 C6 1.380(16) .
C1 H1 0.9500 .
C2 C3 1.374(15) .
C2 H2 0.9500 .
C3 C4 1.405(15) .
C3 C8 1.483(15) .
C4 C5 1.411(16) .
C5 C6 1.388(16) .
C5 H5 0.9500 .
C6 C7 1.518(15) .
C9 C14 1.377(16) .
C9 C10 1.393(16) .
C9 C15 1.498(15) .
C10 C11 1.397(15) .
C10 H10 0.9500 .
C11 C12 1.372(16) .
C12 C13 1.398(15) .
C12 C16 1.523(15) .
C13 C14 1.388(15) .
C13 H13 0.9500 .
C14 H14 0.9500 .
