#------------------------------------------------------------------------------
#$Date: 2023-05-03 00:51:58 +0200 (Wed 03 de May de 2023) $
#$Revision: 282953 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/29/7712913.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_7712913
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         'C40 H32 Dy2 N8 Na O8 S8, 1[HNC6H15], 4[CH3OH]'
_chemical_formula_sum            'C46 H48 Dy2 N9 Na O8 S8'
_chemical_formula_weight         1459.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-14 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.697(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.071(2)
_cell_length_b                   11.0464(8)
_cell_length_c                   20.1342(12)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.43
_cell_volume                     6512.5(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0523
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20352
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.970
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.590
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1441 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.5290.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.501
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+278.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5225
_reflns_number_total             5683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00714f2.cif
_cod_data_source_block           1
_cod_database_code               7712913
_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   0.746
_shelx_estimated_absorpt_t_min   0.395
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Dy1, S1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a 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)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 550 electrons were 
found in a volume of 2288Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4 [HNC6H15]+ and 16 [CH3OH] per Unit Cell 
which account for 520 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.34641(2) 0.36543(5) 0.50773(2) 0.03091(16) Uani 1 1 d . U . . .
S1 S 0.33260(9) 0.6076(2) 0.45826(15) 0.0391(6) Uani 1 1 d . U . . .
S2 S 0.37467(10) 0.4950(3) 0.64355(15) 0.0496(7) Uani 1 1 d . . . . .
S3 S 0.34048(10) 0.3031(3) 0.36712(15) 0.0444(7) Uani 1 1 d . . . . .
S4 S 0.42758(9) 0.4598(3) 0.5148(2) 0.0536(8) Uani 1 1 d . . . . .
Na1 Na 0.250000 0.250000 0.500000 0.0340(12) Uani 1 2 d S T P . .
O1 O 0.2713(2) 0.4292(7) 0.4666(4) 0.0401(17) Uani 1 1 d . . . . .
O2 O 0.3263(2) 0.2667(7) 0.5914(3) 0.0364(16) Uani 1 1 d . . . . .
O3 O 0.2996(2) 0.1973(6) 0.4532(3) 0.0318(15) Uani 1 1 d . . . . .
O4 O 0.4051(2) 0.2299(7) 0.5606(4) 0.0426(18) Uani 1 1 d . . . . .
N1 N 0.2524(3) 0.5364(8) 0.4455(4) 0.0348(19) Uani 1 1 d . . . . .
N2 N 0.3399(3) 0.2910(10) 0.6648(4) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.2839(2) 0.1498(7) 0.3836(4) 0.0306(18) Uani 1 1 d . . . . .
N4 N 0.4448(3) 0.2245(8) 0.5556(5) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.2771(3) 0.6332(10) 0.4388(5) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.2541(4) 0.7406(11) 0.4133(5) 0.046(3) Uani 1 1 d . . . . .
H2 H 0.269834 0.806700 0.405580 0.055 Uiso 1 1 calc R . . . .
C3 C 0.2094(4) 0.7570(12) 0.3984(6) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.195087 0.833602 0.382353 0.061 Uiso 1 1 calc R . . . .
C4 C 0.1858(4) 0.6609(10) 0.4072(5) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.154979 0.670252 0.397614 0.047 Uiso 1 1 calc R . . . .
C5 C 0.2073(3) 0.5521(12) 0.4298(5) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.190944 0.485183 0.434997 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3632(3) 0.3946(11) 0.6961(5) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.3761(4) 0.4115(14) 0.7721(6) 0.061(4) Uani 1 1 d . . . . .
H7 H 0.393292 0.481072 0.797231 0.073 Uiso 1 1 calc R . . . .
C8 C 0.3640(5) 0.3273(17) 0.8117(7) 0.073(5) Uani 1 1 d . . . . .
H8 H 0.373290 0.339457 0.863475 0.087 Uiso 1 1 calc R . . . .
C9 C 0.3391(5) 0.2285(18) 0.7763(8) 0.084(5) Uani 1 1 d . . . . .
H9 H 0.329999 0.171903 0.802347 0.101 Uiso 1 1 calc R . . . .
C10 C 0.3272(4) 0.2116(13) 0.7011(6) 0.054(3) Uani 1 1 d . . . . .
H10 H 0.309761 0.142698 0.675363 0.064 Uiso 1 1 calc R . . . .
C11 C 0.3009(3) 0.1867(10) 0.3371(5) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.2852(4) 0.1294(12) 0.2684(6) 0.053(3) Uani 1 1 d . . . . .
H12 H 0.296245 0.153556 0.234569 0.064 Uiso 1 1 calc R . . . .
C13 C 0.2532(4) 0.0366(11) 0.2487(6) 0.049(3) Uani 1 1 d . . . . .
H13 H 0.242999 -0.003129 0.201765 0.058 Uiso 1 1 calc R . . . .
C14 C 0.2362(3) 0.0020(10) 0.2964(5) 0.040(3) Uani 1 1 d . . . . .
H14 H 0.213931 -0.060153 0.283096 0.048 Uiso 1 1 calc R . . . .
C15 C 0.2526(3) 0.0602(9) 0.3633(5) 0.029(2) Uani 1 1 d . . . . .
H15 H 0.241629 0.036791 0.397416 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4589(3) 0.3314(10) 0.5360(6) 0.040(3) Uani 1 1 d . . . . .
C17 C 0.5016(4) 0.3219(15) 0.5342(8) 0.072(4) Uani 1 1 d . . . . .
H17 H 0.514191 0.390204 0.521777 0.087 Uiso 1 1 calc R . . . .
C18 C 0.5243(4) 0.2121(16) 0.5509(8) 0.074(4) Uani 1 1 d . . . . .
H18 H 0.552483 0.207209 0.549048 0.089 Uiso 1 1 calc R . . . .
C19 C 0.5086(4) 0.1108(12) 0.5698(7) 0.057(3) Uani 1 1 d . . . . .
H19 H 0.524715 0.036208 0.580201 0.069 Uiso 1 1 calc R . . . .
C20 C 0.4682(4) 0.1224(13) 0.5731(7) 0.060(4) Uani 1 1 d . . . . .
H20 H 0.456802 0.054951 0.588492 0.071 Uiso 1 1 calc 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'
Dy Dy -0.1892 4.4098 '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'
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 S2 77.76(9) . . ?
S1 Dy1 S3 87.30(8) . . ?
S1 Dy1 S4 70.19(8) . . ?
S1 Dy1 Na1 110.40(5) . . ?
S2 Dy1 Na1 96.68(6) . . ?
S3 Dy1 S2 157.94(9) . . ?
S3 Dy1 Na1 103.75(6) . . ?
S4 Dy1 S2 83.42(9) . . ?
S4 Dy1 S3 76.24(9) . . ?
S4 Dy1 Na1 179.41(7) . . ?
O1 Dy1 S1 67.46(18) . . ?
O1 Dy1 S2 90.54(19) . . ?
O1 Dy1 S3 98.68(19) . . ?
O1 Dy1 S4 137.54(19) . . ?
O1 Dy1 Na1 43.05(18) . . ?
O1 Dy1 O2 77.6(2) . . ?
O1 Dy1 O3 73.1(2) . . ?
O2 Dy1 S1 129.92(19) . . ?
O2 Dy1 S2 67.57(18) . . ?
O2 Dy1 S3 133.93(18) . . ?
O2 Dy1 S4 135.69(16) . . ?
O2 Dy1 Na1 43.95(14) . . ?
O3 Dy1 S1 128.67(16) . . ?
O3 Dy1 S2 134.76(16) . . ?
O3 Dy1 S3 67.29(16) . . ?
O3 Dy1 S4 136.34(16) . . ?
O3 Dy1 Na1 43.33(15) . . ?
O3 Dy1 O2 67.8(2) . . ?
O4 Dy1 S1 138.60(18) . . ?
O4 Dy1 S2 93.1(2) . . ?
O4 Dy1 S3 87.5(2) . . ?
O4 Dy1 S4 68.68(19) . . ?
O4 Dy1 Na1 110.74(17) . . ?
O4 Dy1 O1 153.8(2) . . ?
O4 Dy1 O2 79.8(2) . . ?
O4 Dy1 O3 86.1(2) . . ?
C1 S1 Dy1 102.6(4) . . ?
C6 S2 Dy1 101.7(4) . . ?
C11 S3 Dy1 102.6(3) . . ?
C16 S4 Dy1 99.2(4) . . ?
Dy1 Na1 Dy1 180.0 . 7_556 ?
O1 Na1 Dy1 43.69(15) 7_556 7_556 ?
O1 Na1 Dy1 136.31(15) . 7_556 ?
O1 Na1 Dy1 136.31(15) 7_556 . ?
O1 Na1 Dy1 43.69(15) . . ?
O1 Na1 O1 180.0 7_556 . ?
O1 Na1 O2 78.3(2) 7_556 7_556 ?
O1 Na1 O2 101.7(2) 7_556 . ?
O1 Na1 O2 78.3(2) . . ?
O1 Na1 O2 101.7(2) . 7_556 ?
O1 Na1 O3 74.1(2) . . ?
O1 Na1 O3 105.9(2) . 7_556 ?
O1 Na1 O3 74.1(2) 7_556 7_556 ?
O1 Na1 O3 105.9(2) 7_556 . ?
O2 Na1 Dy1 135.88(16) . 7_556 ?
O2 Na1 Dy1 44.13(16) 7_556 7_556 ?
O2 Na1 Dy1 44.12(16) . . ?
O2 Na1 Dy1 135.87(16) 7_556 . ?
O2 Na1 O2 180.0 . 7_556 ?
O3 Na1 Dy1 136.11(16) . 7_556 ?
O3 Na1 Dy1 43.90(16) . . ?
O3 Na1 Dy1 43.89(16) 7_556 7_556 ?
O3 Na1 Dy1 136.10(16) 7_556 . ?
O3 Na1 O2 111.7(2) 7_556 . ?
O3 Na1 O2 68.3(2) . . ?
O3 Na1 O2 68.3(2) 7_556 7_556 ?
O3 Na1 O2 111.7(2) . 7_556 ?
O3 Na1 O3 180.0 7_556 . ?
Na1 O1 Dy1 93.3(2) . . ?
N1 O1 Dy1 131.0(6) . . ?
N1 O1 Na1 134.7(5) . . ?
Na1 O2 Dy1 91.9(2) . . ?
N2 O2 Dy1 129.0(6) . . ?
N2 O2 Na1 124.1(5) . . ?
Na1 O3 Dy1 92.8(2) . . ?
N3 O3 Dy1 130.2(5) . . ?
N3 O3 Na1 121.1(5) . . ?
N4 O4 Dy1 129.2(6) . . ?
O1 N1 C1 120.8(8) . . ?
O1 N1 C5 119.2(9) . . ?
C5 N1 C1 120.1(9) . . ?
O2 N2 C6 120.0(9) . . ?
C10 N2 O2 116.1(10) . . ?
C10 N2 C6 123.9(10) . . ?
O3 N3 C11 120.9(8) . . ?
C15 N3 O3 117.9(7) . . ?
C15 N3 C11 121.0(8) . . ?
O4 N4 C16 116.4(8) . . ?
C20 N4 O4 118.9(10) . . ?
C20 N4 C16 124.6(9) . . ?
N1 C1 S1 117.8(8) . . ?
C2 C1 S1 125.1(9) . . ?
C2 C1 N1 117.0(9) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.1(12) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(11) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 H5 119.1 . . ?
C4 C5 N1 121.8(11) . . ?
C4 C5 H5 119.1 . . ?
N2 C6 S2 120.4(7) . . ?
N2 C6 C7 116.0(12) . . ?
C7 C6 S2 123.6(11) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(14) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(12) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.5(15) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.6(14) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N3 C11 S3 118.1(8) . . ?
N3 C11 C12 117.9(10) . . ?
C12 C11 S3 124.1(8) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(10) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(10) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.2(11) . . ?
C15 C14 H14 121.4 . . ?
N3 C15 C14 122.9(9) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N4 C16 S4 122.5(7) . . ?
N4 C16 C17 114.1(11) . . ?
C17 C16 S4 123.4(10) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(14) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.6(12) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.3(12) . . ?
C20 C19 H19 121.8 . . ?
N4 C20 C19 122.0(14) . . ?
N4 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
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 S1 2.817(3) . ?
Dy1 S2 2.833(3) . ?
Dy1 S3 2.830(3) . ?
Dy1 S4 2.821(3) . ?
Dy1 Na1 3.3696(5) . ?
Dy1 O1 2.331(6) . ?
Dy1 O2 2.347(6) . ?
Dy1 O3 2.339(7) . ?
Dy1 O4 2.284(7) . ?
S1 C1 1.714(10) . ?
S2 C6 1.693(13) . ?
S3 C11 1.731(11) . ?
S4 C16 1.689(11) . ?
Na1 O1 2.304(7) 7_556 ?
Na1 O1 2.304(7) . ?
Na1 O2 2.340(6) 7_556 ?
Na1 O2 2.340(6) . ?
Na1 O3 2.315(6) . ?
Na1 O3 2.315(6) 7_556 ?
O1 N1 1.315(10) . ?
O2 N2 1.358(10) . ?
O3 N3 1.353(9) . ?
O4 N4 1.364(10) . ?
N1 C1 1.389(13) . ?
N1 C5 1.383(12) . ?
N2 C6 1.360(15) . ?
N2 C10 1.328(14) . ?
N3 C11 1.358(12) . ?
N3 C15 1.351(12) . ?
N4 C16 1.393(14) . ?
N4 C20 1.320(14) . ?
C1 C2 1.373(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.35(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.434(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.36(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(16) . ?
C20 H20 0.9500 . ?
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 -4.3(8) . . . . ?
Dy1 S1 C1 C2 179.2(8) . . . . ?
Dy1 S2 C6 N2 -8.0(8) . . . . ?
Dy1 S2 C6 C7 172.4(8) . . . . ?
Dy1 S3 C11 N3 -2.3(8) . . . . ?
Dy1 S3 C11 C12 177.2(9) . . . . ?
Dy1 S4 C16 N4 -9.7(9) . . . . ?
Dy1 S4 C16 C17 169.2(10) . . . . ?
Dy1 O1 N1 C1 5.9(12) . . . . ?
Dy1 O1 N1 C5 -174.2(6) . . . . ?
Dy1 O2 N2 C6 10.3(12) . . . . ?
Dy1 O2 N2 C10 -172.6(7) . . . . ?
Dy1 O3 N3 C11 11.3(12) . . . . ?
Dy1 O3 N3 C15 -172.0(6) . . . . ?
Dy1 O4 N4 C16 21.6(12) . . . . ?
Dy1 O4 N4 C20 -161.9(8) . . . . ?
S1 C1 C2 C3 -180.0(8) . . . . ?
S2 C6 C7 C8 177.5(9) . . . . ?
S3 C11 C12 C13 -179.9(9) . . . . ?
S4 C16 C17 C18 -178.6(11) . . . . ?
Na1 O1 N1 C1 171.0(6) . . . . ?
Na1 O1 N1 C5 -9.1(13) . . . . ?
Na1 O2 N2 C6 -116.7(8) . . . . ?
Na1 O2 N2 C10 60.4(11) . . . . ?
Na1 O3 N3 C11 137.0(7) . . . . ?
Na1 O3 N3 C15 -46.3(10) . . . . ?
O1 N1 C1 S1 0.5(12) . . . . ?
O1 N1 C1 C2 177.2(8) . . . . ?
O1 N1 C5 C4 -179.5(9) . . . . ?
O2 N2 C6 S2 1.0(12) . . . . ?
O2 N2 C6 C7 -179.4(8) . . . . ?
O2 N2 C10 C9 -179.7(11) . . . . ?
O3 N3 C11 S3 -4.1(12) . . . . ?
O3 N3 C11 C12 176.4(9) . . . . ?
O3 N3 C15 C14 -176.7(8) . . . . ?
O4 N4 C16 S4 -3.2(13) . . . . ?
O4 N4 C16 C17 177.8(9) . . . . ?
O4 N4 C20 C19 -179.5(10) . . . . ?
N1 C1 C2 C3 3.5(14) . . . . ?
N2 C6 C7 C8 -2.0(15) . . . . ?
N3 C11 C12 C13 -0.4(16) . . . . ?
N4 C16 C17 C18 0.4(18) . . . . ?
C1 N1 C5 C4 0.4(14) . . . . ?
C1 C2 C3 C4 -2.0(15) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C3 C4 C5 N1 1.2(15) . . . . ?
C5 N1 C1 S1 -179.5(7) . . . . ?
C5 N1 C1 C2 -2.7(13) . . . . ?
C6 N2 C10 C9 -2.8(18) . . . . ?
C6 C7 C8 C9 -0.7(19) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C8 C9 C10 N2 0(2) . . . . ?
C10 N2 C6 S2 -175.8(9) . . . . ?
C10 N2 C6 C7 3.8(15) . . . . ?
C11 N3 C15 C14 -0.1(14) . . . . ?
C11 C12 C13 C14 1.1(18) . . . . ?
C12 C13 C14 C15 -1.3(16) . . . . ?
C13 C14 C15 N3 0.8(15) . . . . ?
C15 N3 C11 S3 179.4(7) . . . . ?
C15 N3 C11 C12 -0.1(14) . . . . ?
C16 N4 C20 C19 -3.4(18) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 N4 3.0(19) . . . . ?
C20 N4 C16 S4 -179.5(9) . . . . ?
C20 N4 C16 C17 1.5(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.992 -0.358 1145.7 274.4 '4 HNC6H15+'
2 0.500 -0.606 -0.888 1145.7 274.4 '16 CH3OH'
