#------------------------------------------------------------------------------
#$Date: 2023-05-03 00:51:58 +0200 (Wed 03 de May de 2023) $
#$Revision: 282953 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/29/7712914.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_7712914
loop_
_publ_author_name
'Han, Tian'
'Wang, Xiao-Qin'
'Guo, Tong'
'Cao, Hong-Sheng'
'Chen, Wei-Peng'
'He, Ling'
_publ_section_title
;
 Modulation of the magnetic dynamics in two air-stable sulfur-ligated
 dysprosium complexes via polymerization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00714F
_journal_year                    2023
_chemical_formula_moiety         'C21.29 H22.57 Dy N4 Na O6 S4, 0.74(C H4 O)'
_chemical_formula_sum            'C22.02 H25.52 Dy N4 Na O6.74 S4'
_chemical_formula_weight         767.79
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-04-14 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.591(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0840(8)
_cell_length_b                   13.8668(10)
_cell_length_c                   20.6024(14)
_cell_measurement_reflns_used    7351
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.48
_cell_volume                     2855.6(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            5013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.994
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 28104 reflections, Rint = 0.0558
 (14403 with I > 3sig(I), Rint = 0.0409)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       plate
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+32.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4102
_reflns_number_total             5013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00714f2.cif
_cod_data_source_block           2a
_cod_database_code               7712914
_shelx_shelxl_version_number     2018/3
_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_max   0.766
_shelx_estimated_absorpt_t_min   0.576
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-H5B = O5-H5A
 0.87 with sigma of 0.02
 H5B-H5A
 1.38 with sigma of 0.04
 O7-C22 \\sim O7A-C22A
 with sigma of 0.02
 Na1-H5B \\sim Na1-H5A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C22: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
O7 \\sim C22 \\sim C22A \\sim O7A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C23 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H5B)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(O7)=Sof(H7A)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(O7A)=Sof(H7AA)=FVAR(3)
5.a Me refined with riding coordinates:
 C23(H23A,H23B,H23C)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F)
5.d Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O7A(H7AA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.35597(3) -0.37513(2) -0.66264(2) 0.01855(10) Uani 1 1 d . . . . .
S1 S -0.4148(2) -0.50531(14) -0.77100(9) 0.0288(5) Uani 1 1 d . . . . .
S2 S -0.1287(2) -0.31770(16) -0.72148(10) 0.0336(5) Uani 1 1 d . . . . .
S3 S -0.2106(2) -0.28510(16) -0.55016(11) 0.0414(5) Uani 1 1 d . . . . .
S4 S -0.13969(19) -0.50441(14) -0.63153(9) 0.0253(4) Uani 1 1 d . . . . .
Na1 Na -0.6238(3) -0.2161(2) -0.71081(13) 0.0252(6) Uani 1 1 d D . . . .
O1 O -0.5858(5) -0.3900(3) -0.6959(2) 0.0226(11) Uani 1 1 d . . . . .
O2 O -0.4059(5) -0.2574(4) -0.7410(2) 0.0262(12) Uani 1 1 d . . . . .
O3 O -0.4838(5) -0.2618(3) -0.6117(2) 0.0239(11) Uani 1 1 d . . . . .
O4 O -0.4014(5) -0.4909(3) -0.5875(2) 0.0226(11) Uani 1 1 d . . . . .
O5 O -0.8331(6) -0.1994(5) -0.6710(3) 0.0418(15) Uani 1 1 d D U . . .
H5B H -0.853(6) -0.157(9) -0.643(6) 0.063 Uiso 0.71(2) 1 d DR . P A 1
H5A H -0.908(3) -0.226(6) -0.688(3) 0.063 Uiso 1 1 d DR . . . .
O6 O -0.7381(7) -0.2134(5) -0.8151(3) 0.0439(17) Uani 1 1 d . . . . .
H6 H -0.762(10) -0.166(7) -0.826(5) 0.05(3) Uiso 1 1 d . . . . .
N1 N -0.6529(6) -0.4424(4) -0.7441(3) 0.0246(14) Uani 1 1 d . . . . .
N2 N -0.3328(6) -0.2180(4) -0.7839(3) 0.0221(13) Uani 1 1 d . . . . .
N3 N -0.4575(7) -0.2149(4) -0.5543(3) 0.0255(14) Uani 1 1 d . . . . .
N4 N -0.3124(6) -0.5391(4) -0.5459(3) 0.0169(12) Uani 1 1 d . . . . .
C1 C -0.5860(8) -0.4992(5) -0.7831(3) 0.0275(18) Uani 1 1 d . . . . .
C2 C -0.6674(10) -0.5519(6) -0.8318(4) 0.044(2) Uani 1 1 d . . . . .
H2 H -0.625546 -0.591768 -0.860620 0.053 Uiso 1 1 calc R . . . .
C3 C -0.8033(11) -0.5477(8) -0.8391(5) 0.063(3) Uani 1 1 d . . . . .
H3 H -0.855112 -0.583935 -0.872391 0.076 Uiso 1 1 calc R . . . .
C4 C -0.8660(10) -0.4891(7) -0.7966(5) 0.057(3) Uani 1 1 d . . . . .
H4 H -0.960742 -0.485534 -0.800301 0.068 Uiso 1 1 calc R . . . .
C5 C -0.7885(8) -0.4377(6) -0.7502(4) 0.036(2) Uani 1 1 d . . . . .
H5 H -0.829808 -0.397498 -0.721352 0.043 Uiso 1 1 calc R . . . .
C6 C -0.1984(7) -0.2369(5) -0.7800(3) 0.0245(16) Uani 1 1 d . . . . .
C7 C -0.1272(8) -0.1881(6) -0.8232(3) 0.0293(18) Uani 1 1 d . . . . .
H7 H -0.033797 -0.199327 -0.821358 0.035 Uiso 1 1 calc R . . . .
C8 C -0.1883(8) -0.1242(6) -0.8685(3) 0.0314(18) Uani 1 1 d . . . . .
H8 H -0.137450 -0.090992 -0.897061 0.038 Uiso 1 1 calc R . . . .
C9 C -0.3257(8) -0.1084(5) -0.8722(4) 0.0306(18) Uani 1 1 d . . . . .
H9 H -0.370309 -0.065575 -0.903782 0.037 Uiso 1 1 calc R . . . .
C10 C -0.3943(7) -0.1561(5) -0.8293(3) 0.0233(17) Uani 1 1 d . . . . .
H10 H -0.487884 -0.145707 -0.831249 0.028 Uiso 1 1 calc R . . . .
C11 C -0.3323(9) -0.2193(5) -0.5194(4) 0.033(2) Uani 1 1 d . . . . .
C12 C -0.3144(11) -0.1692(6) -0.4596(4) 0.048(3) Uani 1 1 d . . . . .
H12 H -0.229846 -0.171568 -0.433145 0.057 Uiso 1 1 calc R . . . .
C13 C -0.4154(12) -0.1174(7) -0.4387(4) 0.056(3) Uani 1 1 d . . . . .
H13 H -0.400699 -0.083703 -0.398211 0.068 Uiso 1 1 calc R . . . .
C14 C -0.5391(11) -0.1138(6) -0.4763(4) 0.047(2) Uani 1 1 d . . . . .
H14 H -0.609746 -0.077421 -0.462056 0.057 Uiso 1 1 calc R . . . .
C15 C -0.5590(9) -0.1631(6) -0.5343(4) 0.037(2) Uani 1 1 d . . . . .
H15 H -0.643794 -0.161072 -0.560548 0.045 Uiso 1 1 calc R . . . .
C16 C -0.1835(7) -0.5493(5) -0.5591(3) 0.0195(15) Uani 1 1 d . . . . .
C17 C -0.0945(8) -0.5985(6) -0.5124(4) 0.033(2) Uani 1 1 d . . . . .
H17 H -0.004183 -0.606907 -0.519720 0.039 Uiso 1 1 calc R . . . .
C18 C -0.1353(8) -0.6347(6) -0.4561(3) 0.0311(18) Uani 1 1 d . . . . .
H18 H -0.072947 -0.665862 -0.424313 0.037 Uiso 1 1 calc R . . . .
C19 C -0.2674(7) -0.6255(5) -0.4463(3) 0.0244(15) Uani 1 1 d . . . . .
H19 H -0.297609 -0.651775 -0.408222 0.029 Uiso 1 1 calc R . . . .
C20 C -0.3532(8) -0.5787(5) -0.4915(3) 0.0237(16) Uani 1 1 d . . . . .
H20 H -0.444552 -0.573297 -0.485131 0.028 Uiso 1 1 calc R . . . .
C21 C -0.7346(13) -0.2685(8) -0.8715(4) 0.067(3) Uani 1 1 d . . . . .
H21A H -0.689210 -0.329837 -0.859881 0.101 Uiso 1 1 calc GR . . . .
H21B H -0.685926 -0.233284 -0.902187 0.101 Uiso 1 1 calc GR . . . .
H21C H -0.826148 -0.281222 -0.892165 0.101 Uiso 1 1 calc GR . . . .
O7 O -0.930(3) -0.078(2) -0.5059(13) 0.088(5) Uani 0.362(14) 1 d D U P B 2
H7A H -0.858773 -0.105207 -0.490029 0.132 Uiso 0.362(14) 1 calc GR . P B 2
C22 C -1.029(3) -0.111(3) -0.4772(17) 0.088(5) Uani 0.362(14) 1 d D U P B 2
H22A H -1.072210 -0.164328 -0.502569 0.132 Uiso 0.362(14) 1 calc GR . P B 2
H22B H -1.094322 -0.058860 -0.474343 0.132 Uiso 0.362(14) 1 calc GR . P B 2
H22C H -0.994687 -0.132819 -0.432986 0.132 Uiso 0.362(14) 1 calc GR . P B 2
C23 C -0.875(3) -0.113(2) -0.6708(17) 0.039(8) Uani 0.29(2) 1 d . U P A 2
H23A H -0.961551 -0.112003 -0.653883 0.059 Uiso 0.29(2) 1 calc R . P A 2
H23B H -0.810537 -0.073718 -0.642848 0.059 Uiso 0.29(2) 1 calc R . P A 2
H23C H -0.886100 -0.087821 -0.715554 0.059 Uiso 0.29(2) 1 calc R . P A 2
C22A C -0.874(4) -0.062(2) -0.5641(18) 0.088(5) Uani 0.375(14) 1 d D U P C 1
H22D H -0.848979 -0.071112 -0.607918 0.132 Uiso 0.375(14) 1 calc GR . P C 1
H22E H -0.795471 -0.043250 -0.533690 0.132 Uiso 0.375(14) 1 calc GR . P C 1
H22F H -0.941937 -0.010600 -0.565546 0.132 Uiso 0.375(14) 1 calc GR . P C 1
O7A O -0.924(3) -0.1419(18) -0.5442(13) 0.088(5) Uani 0.375(14) 1 d D U P C 1
H7AA H -0.909376 -0.144797 -0.503116 0.132 Uiso 0.375(14) 1 calc GR . P C 1
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'
Dy Dy -0.1892 4.4098 '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'
Na Na 0.0362 0.0249 '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'
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
S1 Dy1 Na1 95.88(6) . . ?
S2 Dy1 S1 86.56(6) . . ?
S2 Dy1 S3 82.39(7) . . ?
S2 Dy1 Na1 109.60(6) . . ?
S3 Dy1 S1 159.32(6) . . ?
S3 Dy1 Na1 104.28(6) . . ?
S4 Dy1 S1 81.47(6) . . ?
S4 Dy1 S2 68.51(5) . . ?
S4 Dy1 S3 78.22(6) . . ?
S4 Dy1 Na1 176.77(6) . . ?
O1 Dy1 S1 67.77(12) . . ?
O1 Dy1 S2 136.32(11) . . ?
O1 Dy1 S3 131.16(12) . . ?
O1 Dy1 S4 135.65(12) . . ?
O1 Dy1 Na1 43.91(12) . . ?
O1 Dy1 O3 67.11(16) . . ?
O2 Dy1 S1 84.08(14) . . ?
O2 Dy1 S2 67.47(13) . . ?
O2 Dy1 S3 107.45(14) . . ?
O2 Dy1 S4 134.24(12) . . ?
O2 Dy1 Na1 43.25(13) . . ?
O2 Dy1 O1 74.97(17) . . ?
O2 Dy1 O3 76.07(17) . . ?
O2 Dy1 O4 156.15(17) . . ?
O3 Dy1 S1 133.97(12) . . ?
O3 Dy1 S2 121.37(13) . . ?
O3 Dy1 S3 66.50(12) . . ?
O3 Dy1 S4 140.29(12) . . ?
O3 Dy1 Na1 42.88(12) . . ?
O4 Dy1 S1 92.59(13) . . ?
O4 Dy1 S2 136.06(12) . . ?
O4 Dy1 S3 83.47(13) . . ?
O4 Dy1 S4 67.94(12) . . ?
O4 Dy1 Na1 114.17(12) . . ?
O4 Dy1 O1 81.90(16) . . ?
O4 Dy1 O3 89.77(16) . . ?
Dy1 S1 Na1 134.24(9) . 2_443 ?
C1 S1 Dy1 100.5(3) . . ?
C1 S1 Na1 100.2(3) . 2_443 ?
C6 S2 Dy1 101.7(2) . . ?
C11 S3 Dy1 102.5(3) . . ?
C16 S4 Dy1 98.4(2) . . ?
S1 Na1 Dy1 122.74(10) 2_453 . ?
O1 Na1 Dy1 41.36(12) . . ?
O1 Na1 S1 163.50(17) . 2_453 ?
O2 Na1 Dy1 40.51(12) . . ?
O2 Na1 S1 93.51(15) . 2_453 ?
O2 Na1 O1 70.67(17) . . ?
O3 Na1 Dy1 41.90(12) . . ?
O3 Na1 S1 107.04(15) . 2_453 ?
O3 Na1 O1 64.61(17) . . ?
O3 Na1 O2 72.94(18) . . ?
O5 Na1 Dy1 130.31(18) . . ?
O5 Na1 S1 94.84(19) . 2_453 ?
O5 Na1 O1 100.6(2) . . ?
O5 Na1 O2 170.6(2) . . ?
O5 Na1 O3 100.4(2) . . ?
O6 Na1 Dy1 122.9(2) . . ?
O6 Na1 S1 85.6(2) . 2_453 ?
O6 Na1 O1 100.6(2) . . ?
O6 Na1 O2 97.1(2) . . ?
O6 Na1 O3 164.0(2) . . ?
O6 Na1 O5 87.8(2) . . ?
Dy1 O1 Na1 94.73(18) . . ?
N1 O1 Dy1 130.5(4) . . ?
N1 O1 Na1 112.7(4) . . ?
Dy1 O2 Na1 96.24(17) . . ?
N2 O2 Dy1 131.5(4) . . ?
N2 O2 Na1 131.9(4) . . ?
Dy1 O3 Na1 95.23(17) . . ?
N3 O3 Dy1 131.0(4) . . ?
N3 O3 Na1 130.0(4) . . ?
N4 O4 Dy1 126.9(4) . . ?
Na1 O5 H5B 126(3) . . ?
Na1 O5 H5A 126(3) . . ?
H5B O5 H5A 107(5) . . ?
C23 O5 Na1 114.0(14) . . ?
C23 O5 H5A 97(6) . . ?
Na1 O6 H6 114(8) . . ?
C21 O6 Na1 134.8(6) . . ?
C21 O6 H6 106(8) . . ?
O1 N1 C1 120.6(6) . . ?
O1 N1 C5 116.5(6) . . ?
C5 N1 C1 122.9(7) . . ?
O2 N2 C6 120.6(6) . . ?
O2 N2 C10 118.1(6) . . ?
C10 N2 C6 121.3(6) . . ?
O3 N3 C11 120.0(6) . . ?
O3 N3 C15 117.0(7) . . ?
C15 N3 C11 123.0(7) . . ?
O4 N4 C16 119.9(5) . . ?
O4 N4 C20 118.7(6) . . ?
C20 N4 C16 121.4(6) . . ?
N1 C1 S1 120.6(6) . . ?
N1 C1 C2 115.5(7) . . ?
C2 C1 S1 123.9(6) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(8) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(8) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(9) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 H5 119.3 . . ?
C4 C5 N1 121.3(8) . . ?
C4 C5 H5 119.3 . . ?
N2 C6 S2 118.2(5) . . ?
N2 C6 C7 117.3(7) . . ?
C7 C6 S2 124.4(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(7) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(7) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.3(7) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 121.9(7) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N3 C11 S3 119.0(6) . . ?
N3 C11 C12 116.1(8) . . ?
C12 C11 S3 124.8(7) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(9) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(9) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 120.0(9) . . ?
N3 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N4 C16 S4 119.5(5) . . ?
N4 C16 C17 116.8(6) . . ?
C17 C16 S4 123.7(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(7) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(7) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(7) . . ?
C20 C19 H19 120.5 . . ?
N4 C20 H20 119.1 . . ?
C19 C20 N4 121.8(7) . . ?
C19 C20 H20 119.1 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O7 H7A 109.5 . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O7A C22A H22D 109.5 . . ?
O7A C22A H22E 109.5 . . ?
O7A C22A H22F 109.5 . . ?
C22A O7A H7AA 109.5 . . ?
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 S1 2.8713(19) . ?
Dy1 S2 2.8441(19) . ?
Dy1 S3 2.860(2) . ?
Dy1 S4 2.8306(19) . ?
Dy1 Na1 3.526(3) . ?
Dy1 O1 2.338(5) . ?
Dy1 O2 2.304(5) . ?
Dy1 O3 2.364(5) . ?
Dy1 O4 2.317(4) . ?
S1 Na1 2.980(3) 2_443 ?
S1 C1 1.714(8) . ?
S2 C6 1.726(7) . ?
S3 C11 1.715(9) . ?
S4 C16 1.727(6) . ?
Na1 O1 2.454(5) . ?
Na1 O2 2.430(6) . ?
Na1 O3 2.409(5) . ?
Na1 O5 2.374(6) . ?
Na1 O6 2.300(7) . ?
O1 N1 1.339(7) . ?
O2 N2 1.340(7) . ?
O3 N3 1.345(7) . ?
O4 N4 1.336(7) . ?
O5 H5B 0.87(2) . ?
O5 H5A 0.86(2) . ?
O5 C23 1.27(3) . ?
O6 H6 0.73(9) . ?
O6 C21 1.396(11) . ?
N1 C1 1.365(9) . ?
N1 C5 1.358(10) . ?
N2 C6 1.372(9) . ?
N2 C10 1.358(9) . ?
N3 C11 1.369(10) . ?
N3 C15 1.358(10) . ?
N4 C16 1.370(9) . ?
N4 C20 1.360(8) . ?
C1 C2 1.413(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.351(10) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C22 1.31(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C22A O7A 1.31(3) . ?
O7A H7AA 0.8400 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 S1 C1 N1 -0.6(6) . . . . ?
Dy1 S1 C1 C2 -179.4(6) . . . . ?
Dy1 S2 C6 N2 1.5(6) . . . . ?
Dy1 S2 C6 C7 -179.4(6) . . . . ?
Dy1 S3 C11 N3 -6.1(6) . . . . ?
Dy1 S3 C11 C12 173.0(7) . . . . ?
Dy1 S4 C16 N4 18.8(6) . . . . ?
Dy1 S4 C16 C17 -162.7(6) . . . . ?
Dy1 O1 N1 C1 0.1(9) . . . . ?
Dy1 O1 N1 C5 178.3(5) . . . . ?
Dy1 O2 N2 C6 -9.3(9) . . . . ?
Dy1 O2 N2 C10 173.3(5) . . . . ?
Dy1 O3 N3 C11 9.4(9) . . . . ?
Dy1 O3 N3 C15 -171.7(5) . . . . ?
Dy1 O4 N4 C16 -23.3(8) . . . . ?
Dy1 O4 N4 C20 158.0(5) . . . . ?
S1 C1 C2 C3 178.0(8) . . . . ?
S2 C6 C7 C8 -179.7(6) . . . . ?
S3 C11 C12 C13 179.2(8) . . . . ?
S4 C16 C17 C18 -178.5(6) . . . . ?
Na1 S1 C1 N1 138.3(5) 2_443 . . . ?
Na1 S1 C1 C2 -40.5(7) 2_443 . . . ?
Na1 O1 N1 C1 118.4(6) . . . . ?
Na1 O1 N1 C5 -63.4(7) . . . . ?
Na1 O2 N2 C6 162.1(5) . . . . ?
Na1 O2 N2 C10 -15.3(9) . . . . ?
Na1 O3 N3 C11 -143.2(5) . . . . ?
Na1 O3 N3 C15 35.6(8) . . . . ?
O1 N1 C1 S1 0.4(9) . . . . ?
O1 N1 C1 C2 179.4(6) . . . . ?
O1 N1 C5 C4 -178.9(8) . . . . ?
O2 N2 C6 S2 3.6(9) . . . . ?
O2 N2 C6 C7 -175.6(6) . . . . ?
O2 N2 C10 C9 176.1(7) . . . . ?
O3 N3 C11 S3 0.1(9) . . . . ?
O3 N3 C11 C12 -179.1(7) . . . . ?
O3 N3 C15 C14 179.8(7) . . . . ?
O4 N4 C16 S4 -3.0(8) . . . . ?
O4 N4 C16 C17 178.3(6) . . . . ?
O4 N4 C20 C19 -177.7(6) . . . . ?
N1 C1 C2 C3 -0.8(13) . . . . ?
N2 C6 C7 C8 -0.5(11) . . . . ?
N3 C11 C12 C13 -1.7(13) . . . . ?
N4 C16 C17 C18 0.1(11) . . . . ?
C1 N1 C5 C4 -0.7(13) . . . . ?
C1 C2 C3 C4 -0.2(16) . . . . ?
C2 C3 C4 C5 0.8(17) . . . . ?
C3 C4 C5 N1 -0.3(15) . . . . ?
C5 N1 C1 S1 -177.6(6) . . . . ?
C5 N1 C1 C2 1.3(11) . . . . ?
C6 N2 C10 C9 -1.3(11) . . . . ?
C6 C7 C8 C9 -1.0(12) . . . . ?
C7 C8 C9 C10 1.4(12) . . . . ?
C8 C9 C10 N2 -0.3(11) . . . . ?
C10 N2 C6 S2 -179.1(5) . . . . ?
C10 N2 C6 C7 1.7(10) . . . . ?
C11 N3 C15 C14 -1.3(12) . . . . ?
C11 C12 C13 C14 0.5(15) . . . . ?
C12 C13 C14 C15 0.4(14) . . . . ?
C13 C14 C15 N3 0.0(13) . . . . ?
C15 N3 C11 S3 -178.7(6) . . . . ?
C15 N3 C11 C12 2.1(11) . . . . ?
C16 N4 C20 C19 3.5(10) . . . . ?
C16 C17 C18 C19 2.2(12) . . . . ?
C17 C18 C19 C20 -1.7(12) . . . . ?
C18 C19 C20 N4 -1.1(11) . . . . ?
C20 N4 C16 S4 175.7(5) . . . . ?
C20 N4 C16 C17 -3.0(10) . . . . ?
