#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/54/7105400.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_7105400
loop_
_publ_author_name
'Majeed, Zeeshan'
'Mondal, Kartik C.'
'Kostakis, George E.'
'Lan, Yanhua'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 [LnNa(PhCO2)4] (Ln = Ho, Dy): the first examples of chiral srs 3D
 networks constructed using the monotopic benzoate ligand
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2551
_journal_page_last               2553
_journal_paper_doi               10.1039/b923998g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C56 H40 Dy2 Na2 O16'
_chemical_formula_weight         1339.86
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_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            4
_cell_length_a                   16.1379(15)
_cell_length_b                   16.1379(15)
_cell_length_c                   19.5507(19)
_cell_measurement_reflns_used    2310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.57
_cell_volume                     5091.6(8)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1304 Friedel pairs'
_refine_ls_abs_structure_Flack   0.18(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0427
_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)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                4099
_reflns_number_total             4512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923998g.txt
_cod_data_source_block           z589
_cod_depositor_comments
;

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H20 Dy Na O8'
_cod_original_formula_weight         669.93
_cod_original_formula_units_Z            8
_cod_database_code               7105400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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_assembly
_atom_site_disorder_group
Dy1 Dy 0.588132(18) 0.411859(19) 0.68673(4) 0.01804(10) Uani 1 1 d . . .
Na1 Na 0.7500(2) 0.4029(2) 0.56176(19) 0.0282(7) Uani 1 1 d . A .
O1 O 0.5000(3) 0.3711(3) 0.7777(3) 0.0219(11) Uani 1 1 d . . .
O2 O 0.4100(3) 0.4715(3) 0.7511(3) 0.0239(12) Uani 1 1 d . . .
C1 C 0.4339(6) 0.4114(5) 0.7887(5) 0.0229(18) Uani 1 1 d . . .
C2 C 0.3802(6) 0.3875(5) 0.8467(5) 0.032(2) Uani 1 1 d . . .
C3 C 0.4027(6) 0.3238(5) 0.8908(5) 0.031(2) Uani 1 1 d . . .
H3A H 0.4518 0.2929 0.8828 0.037 Uiso 1 1 calc R . .
C4 C 0.3526(8) 0.3058(6) 0.9469(6) 0.053(3) Uani 1 1 d . . .
H4A H 0.3684 0.2628 0.9775 0.063 Uiso 1 1 calc R . .
C5 C 0.2807(9) 0.3492(7) 0.9587(7) 0.072(4) Uani 1 1 d . . .
H5A H 0.2483 0.3380 0.9982 0.086 Uiso 1 1 calc R . .
C6 C 0.2556(9) 0.4098(8) 0.9122(9) 0.079(5) Uani 1 1 d . . .
H6A H 0.2042 0.4374 0.9185 0.095 Uiso 1 1 calc R . .
C7 C 0.3044(7) 0.4296(6) 0.8578(7) 0.052(3) Uani 1 1 d . . .
H7A H 0.2875 0.4720 0.8271 0.062 Uiso 1 1 calc R . .
O3 O 0.6286(3) 0.4999(3) 0.5958(3) 0.0241(12) Uani 1 1 d . . .
O4 O 0.5290(3) 0.5895(3) 0.6220(3) 0.0244(12) Uani 1 1 d . . .
C8 C 0.5888(4) 0.5667(6) 0.5859(5) 0.0201(17) Uani 1 1 d . . .
C9 C 0.6128(5) 0.6200(6) 0.5258(5) 0.030(2) Uani 1 1 d . . .
C10 C 0.6753(6) 0.5986(7) 0.4818(5) 0.039(2) Uani 1 1 d . . .
H10A H 0.7063 0.5496 0.4903 0.047 Uiso 1 1 calc R . .
C11 C 0.6943(6) 0.6461(8) 0.4258(6) 0.056(3) Uani 1 1 d . . .
H11A H 0.7366 0.6294 0.3950 0.067 Uiso 1 1 calc R . .
C12 C 0.6509(8) 0.7183(10) 0.4152(7) 0.076(5) Uani 1 1 d . . .
H12A H 0.6626 0.7509 0.3760 0.092 Uiso 1 1 calc R . .
C13 C 0.5907(8) 0.7442(9) 0.4606(9) 0.083(6) Uani 1 1 d . . .
H13A H 0.5635 0.7959 0.4544 0.099 Uiso 1 1 calc R . .
C14 C 0.5709(7) 0.6946(7) 0.5143(7) 0.057(3) Uani 1 1 d . . .
H14A H 0.5278 0.7108 0.5446 0.068 Uiso 1 1 calc R . .
O5 O 0.7358(3) 0.4145(3) 0.6828(3) 0.0292(12) Uani 1 1 d . A .
O6 O 0.6836(4) 0.3639(4) 0.7784(3) 0.0297(14) Uani 1 1 d . A .
C15 C 0.7466(5) 0.3858(5) 0.7430(4) 0.0231(16) Uani 1 1 d U . .
C16A C 0.8326(14) 0.3778(14) 0.7677(10) 0.040(3) Uani 0.50 1 d PGU A 1
C17A C 0.901(2) 0.414(2) 0.7363(12) 0.046(8) Uani 0.50 1 d PGU A 1
H17A H 0.8932 0.4471 0.6963 0.055 Uiso 0.50 1 calc PR A 1
C18A C 0.9795(16) 0.403(2) 0.7634(16) 0.088(7) Uani 0.50 1 d PGU A 1
H18A H 1.0260 0.4284 0.7419 0.106 Uiso 0.50 1 calc PR A 1
C19A C 0.9903(9) 0.356(2) 0.8219(16) 0.107(12) Uani 0.50 1 d PGU A 1
H19A H 1.0442 0.3481 0.8404 0.128 Uiso 0.50 1 calc PR A 1
C20A C 0.9223(10) 0.3190(14) 0.8533(10) 0.061(7) Uani 0.50 1 d PGU A 1
H20A H 0.9297 0.2863 0.8933 0.074 Uiso 0.50 1 calc PR A 1
C21A C 0.8434(9) 0.3301(10) 0.8262(8) 0.036(4) Uani 0.50 1 d PGU A 1
H21A H 0.7970 0.3050 0.8477 0.044 Uiso 0.50 1 calc PR A 1
C16B C 0.8296(14) 0.3821(14) 0.7744(10) 0.040(3) Uani 0.50 1 d PG A 2
C17B C 0.896(2) 0.3903(19) 0.7292(9) 0.046(8) Uani 0.50 1 d PG A 2
H17B H 0.8856 0.3942 0.6814 0.055 Uiso 0.50 1 calc PR A 2
C18B C 0.9764(16) 0.393(2) 0.7539(13) 0.088(7) Uani 0.50 1 d PG A 2
H18B H 1.0215 0.3983 0.7230 0.106 Uiso 0.50 1 calc PR A 2
C19B C 0.9911(9) 0.3870(19) 0.8238(15) 0.107(12) Uani 0.50 1 d PG A 2
H19B H 1.0462 0.3886 0.8407 0.128 Uiso 0.50 1 calc PR A 2
C20B C 0.9251(10) 0.3788(14) 0.8690(10) 0.061(7) Uani 0.50 1 d PG A 2
H20B H 0.9351 0.3749 0.9167 0.074 Uiso 0.50 1 calc PR A 2
C21B C 0.8443(9) 0.3764(11) 0.8443(9) 0.036(4) Uani 0.50 1 d PG A 2
H21B H 0.7992 0.3708 0.8751 0.044 Uiso 0.50 1 calc PR A 2
O7 O 0.6368(4) 0.3154(3) 0.5952(3) 0.0282(14) Uani 1 1 d . . .
O8 O 0.5852(3) 0.2643(3) 0.6904(4) 0.0291(11) Uani 1 1 d . . .
C22 C 0.6137(5) 0.2531(5) 0.6305(5) 0.0278(18) Uani 1 1 d U A .
C23A C 0.6329(12) 0.1699(14) 0.6094(10) 0.021(4) Uani 0.50 1 d PGU A 1
C24A C 0.6035(17) 0.102(2) 0.6461(11) 0.050(5) Uani 0.50 1 d PGU A 1
H24A H 0.5772 0.1103 0.6890 0.060 Uiso 0.50 1 calc PR A 1
C25A C 0.6124(17) 0.0226(16) 0.6198(17) 0.081(7) Uani 0.50 1 d PGU A 1
H25A H 0.5923 -0.0236 0.6448 0.097 Uiso 0.50 1 calc PR A 1
C26A C 0.6508(13) 0.0108(9) 0.5569(16) 0.070(9) Uani 0.50 1 d PGU A 1
H26A H 0.6570 -0.0436 0.5390 0.084 Uiso 0.50 1 calc PR A 1
C27A C 0.6803(13) 0.0784(10) 0.5203(10) 0.062(7) Uani 0.50 1 d PGU A 1
H27A H 0.7066 0.0703 0.4773 0.075 Uiso 0.50 1 calc PR A 1
C28A C 0.6714(12) 0.1580(9) 0.5466(9) 0.047(5) Uani 0.50 1 d PGU A 1
H28A H 0.6915 0.2043 0.5215 0.057 Uiso 0.50 1 calc PR A 1
C23B C 0.6096(11) 0.1679(14) 0.5965(10) 0.021(4) Uani 0.50 1 d PG A 2
C24B C 0.5923(17) 0.102(2) 0.6396(9) 0.050(5) Uani 0.50 1 d PG A 2
H24B H 0.5812 0.1111 0.6866 0.060 Uiso 0.50 1 calc PR A 2
C25B C 0.5913(17) 0.0213(17) 0.6138(15) 0.081(7) Uani 0.50 1 d PG A 2
H25B H 0.5796 -0.0240 0.6433 0.097 Uiso 0.50 1 calc PR A 2
C26B C 0.6076(13) 0.0074(9) 0.5449(16) 0.070(9) Uani 0.50 1 d PG A 2
H26B H 0.6070 -0.0475 0.5273 0.084 Uiso 0.50 1 calc PR A 2
C27B C 0.6249(13) 0.0737(10) 0.5019(10) 0.062(7) Uani 0.50 1 d PG A 2
H27B H 0.6360 0.0641 0.4548 0.075 Uiso 0.50 1 calc PR A 2
C28B C 0.6258(12) 0.1539(9) 0.5276(9) 0.047(5) Uani 0.50 1 d PG A 2
H28B H 0.6376 0.1993 0.4982 0.057 Uiso 0.50 1 calc PR A 2
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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O2 Dy1 O4 109.2(2) 6_554 6_554 ?
O2 Dy1 O3 85.1(2) 6_554 . ?
O4 Dy1 O3 79.5(2) 6_554 . ?
O2 Dy1 O1 79.7(2) 6_554 . ?
O4 Dy1 O1 85.2(2) 6_554 . ?
O3 Dy1 O1 153.55(17) . . ?
O2 Dy1 O8 144.5(2) 6_554 . ?
O4 Dy1 O8 89.4(2) 6_554 . ?
O3 Dy1 O8 128.9(2) . . ?
O1 Dy1 O8 71.85(19) . . ?
O2 Dy1 O5 89.4(2) 6_554 . ?
O4 Dy1 O5 144.4(2) 6_554 . ?
O3 Dy1 O5 71.94(19) . . ?
O1 Dy1 O5 128.9(2) . . ?
O8 Dy1 O5 92.22(18) . . ?
O2 Dy1 O6 81.4(2) 6_554 . ?
O4 Dy1 O6 155.86(19) 6_554 . ?
O3 Dy1 O6 123.86(19) . . ?
O1 Dy1 O6 75.22(19) . . ?
O8 Dy1 O6 71.3(2) . . ?
O5 Dy1 O6 53.8(2) . . ?
O2 Dy1 O7 155.75(19) 6_554 . ?
O4 Dy1 O7 81.8(2) 6_554 . ?
O3 Dy1 O7 75.49(19) . . ?
O1 Dy1 O7 123.58(19) . . ?
O8 Dy1 O7 53.5(2) . . ?
O5 Dy1 O7 71.0(2) . . ?
O6 Dy1 O7 97.31(19) . . ?
O5 Na1 O8 170.9(2) . 4_564 ?
O5 Na1 O6 112.9(2) . 4_564 ?
O8 Na1 O6 72.7(2) 4_564 4_564 ?
O5 Na1 O7 72.7(2) . . ?
O8 Na1 O7 113.0(2) 4_564 . ?
O6 Na1 O7 108.3(2) 4_564 . ?
O5 Na1 O1 106.3(2) . 4_564 ?
O8 Na1 O1 67.89(19) 4_564 4_564 ?
O6 Na1 O1 72.8(2) 4_564 4_564 ?
O7 Na1 O1 178.7(3) . 4_564 ?
O5 Na1 O3 68.04(19) . . ?
O8 Na1 O3 106.2(2) 4_564 . ?
O6 Na1 O3 178.4(3) 4_564 . ?
O7 Na1 O3 73.2(2) . . ?
O1 Na1 O3 105.7(2) 4_564 . ?
C1 O1 Dy1 119.3(5) . . ?
C1 O1 Na1 148.4(5) . 3_645 ?
Dy1 O1 Na1 92.26(19) . 3_645 ?
C1 O2 Dy1 161.3(6) . 6_554 ?
O1 C1 O2 123.1(9) . . ?
O1 C1 C2 119.3(8) . . ?
O2 C1 C2 117.6(8) . . ?
C3 C2 C7 119.0(9) . . ?
C3 C2 C1 121.1(8) . . ?
C7 C2 C1 119.9(9) . . ?
C2 C3 C4 119.5(9) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 121.0(11) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 119.5(11) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 120.4(12) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C2 120.4(12) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
C8 O3 Dy1 118.9(5) . . ?
C8 O3 Na1 148.8(5) . . ?
Dy1 O3 Na1 92.21(19) . . ?
C8 O4 Dy1 162.2(6) . 6_554 ?
O4 C8 O3 123.7(8) . . ?
O4 C8 C9 118.1(8) . . ?
O3 C8 C9 118.2(7) . . ?
C10 C9 C14 118.2(9) . . ?
C10 C9 C8 122.4(8) . . ?
C14 C9 C8 119.4(9) . . ?
C9 C10 C11 121.7(10) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 C12 118.7(11) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C11 C12 C13 121.2(11) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C14 C13 C12 118.9(12) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C13 C14 C9 121.2(12) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C15 O5 Dy1 95.8(4) . . ?
C15 O5 Na1 150.8(5) . . ?
Dy1 O5 Na1 97.2(2) . . ?
C15 O6 Na1 145.3(5) . 3_645 ?
C15 O6 Dy1 91.0(5) . . ?
Na1 O6 Dy1 94.2(2) 3_645 . ?
O5 C15 O6 119.3(7) . . ?
O5 C15 C16A 117.5(10) . . ?
O6 C15 C16A 123.1(11) . . ?
O5 C15 C16B 121.5(10) . . ?
O6 C15 C16B 119.1(11) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C15 124.1(14) . . ?
C21A C16A C15 115.9(14) . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C15 115.4(16) . . ?
C21B C16B C15 124.5(16) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
C22 O7 Na1 146.5(6) . . ?
C22 O7 Dy1 90.7(5) . . ?
Na1 O7 Dy1 93.9(2) . . ?
C22 O8 Dy1 96.1(5) . . ?
C22 O8 Na1 150.6(5) . 3_645 ?
Dy1 O8 Na1 97.1(2) . 3_645 ?
O8 C22 O7 119.5(7) . . ?
O8 C22 C23A 118.3(11) . . ?
O7 C22 C23A 121.2(12) . . ?
O8 C22 C23B 120.8(11) . . ?
O7 C22 C23B 119.1(12) . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A C22 120.9(16) . . ?
C28A C23A C22 118.5(17) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C24B C23B C28B 120.0 . . ?
C24B C23B C22 116.0(17) . . ?
C28B C23B C22 123.9(17) . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C23B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C23B C28B H28B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.265(5) 6_554 ?
Dy1 O4 2.274(6) 6_554 ?
Dy1 O3 2.368(6) . ?
Dy1 O1 2.370(5) . ?
Dy1 O8 2.383(5) . ?
Dy1 O5 2.385(5) . ?
Dy1 O6 2.487(6) . ?
Dy1 O7 2.499(6) . ?
Na1 O5 2.386(8) . ?
Na1 O8 2.392(8) 4_564 ?
Na1 O6 2.398(7) 4_564 ?
Na1 O7 2.400(7) . ?
Na1 O1 2.592(6) 4_564 ?
Na1 O3 2.595(6) . ?
O1 C1 1.268(10) . ?
O1 Na1 2.592(6) 3_645 ?
O2 C1 1.276(10) . ?
O2 Dy1 2.265(5) 6_554 ?
C1 C2 1.478(14) . ?
C2 C3 1.390(13) . ?
C2 C7 1.417(13) . ?
C3 C4 1.394(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.40(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.361(17) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
O3 C8 1.270(10) . ?
O4 C8 1.251(10) . ?
O4 Dy1 2.274(6) 6_554 ?
C8 C9 1.507(13) . ?
C9 C10 1.370(13) . ?
C9 C14 1.398(13) . ?
C10 C11 1.370(15) . ?
C10 H10A 0.9500 . ?
C11 C12 1.375(18) . ?
C11 H11A 0.9500 . ?
C12 C13 1.38(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.359(16) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
O5 C15 1.276(10) . ?
O6 C15 1.280(10) . ?
O6 Na1 2.398(7) 3_645 ?
C15 C16A 1.47(2) . ?
C15 C16B 1.474(19) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C16B C17B 1.3900 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
O7 C22 1.274(10) . ?
O8 C22 1.271(10) . ?
O8 Na1 2.392(8) 3_645 ?
C22 C23A 1.44(2) . ?
C22 C23B 1.53(2) . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C23B C24B 1.3900 . ?
C23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
