#------------------------------------------------------------------------------
#$Date: 2021-12-14 01:56:08 +0200 (Tue, 14 Dec 2021) $
#$Revision: 271371 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709069.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_7709069
loop_
_publ_author_name
'Dong, Hui-Ming'
'Liu, Zhong-Yi'
'Tang, Hui-Min'
'Yang, En-Cui'
'Zhang, Yi-Quan'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Slow relaxations of Dy(III) single-ion magnets dominated by simultaneous
 binding of chelating ligands in low-symmetry ligand-fields
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03637H
_journal_year                    2022
_chemical_formula_sum            'C31 H26 Dy N5 O6'
_chemical_formula_weight         727.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-23 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.353(5)
_cell_angle_beta                 105.031(5)
_cell_angle_gamma                111.198(4)
_cell_formula_units_Z            2
_cell_length_a                   10.249(2)
_cell_length_b                   10.840(3)
_cell_length_c                   14.915(3)
_cell_measurement_reflns_used    3617
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.22
_cell_volume                     1482.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9734
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.655
_exptl_transmission_factor_min   0.602
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0373
_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)+(0.0325P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5204
_reflns_number_total             6132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03637h2.cif
_cod_data_source_block           n160627a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709069
_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   0.602
_shelx_estimated_absorpt_t_max   0.655
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.11827(2) 0.39096(2) 0.28330(2) 0.03005(7) Uani 1 1 d . . . . .
O1 O -0.0972(3) 0.2206(3) 0.2703(2) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.2659(4) 0.2807(4) 0.4852(2) 0.0607(10) Uani 1 1 d . . . . .
H2 H 0.2943 0.3619 0.4950 0.091 Uiso 1 1 calc R U . . .
O3 O 0.1407(3) 0.2707(3) 0.1750(2) 0.0433(8) Uani 1 1 d . . . . .
O4 O 0.4883(3) 0.5138(3) 0.3862(2) 0.0539(10) Uani 1 1 d . . . . .
H4 H 0.4448 0.5424 0.4147 0.081 Uiso 1 1 calc R U . . .
O5 O 0.2535(3) 0.5247(3) 0.42065(19) 0.0360(7) Uani 1 1 d . . . . .
O6 O -0.1904(3) 0.4072(3) 0.3129(2) 0.0484(8) Uani 1 1 d . . . . .
H6 H -0.2058 0.3311 0.2930 0.073 Uiso 1 1 calc R U . . .
N1 N 0.1510(4) 0.2354(4) 0.4016(2) 0.0408(9) Uani 1 1 d . . . . .
N2 N 0.3871(3) 0.4240(3) 0.3087(2) 0.0371(9) Uani 1 1 d . . . . .
N3 N -0.0394(3) 0.4780(3) 0.3486(2) 0.0348(8) Uani 1 1 d . . . . .
N4 N -0.0520(4) 0.4292(4) 0.1375(2) 0.0380(9) Uani 1 1 d . . . . .
N5 N 0.1975(4) 0.6244(4) 0.2281(2) 0.0390(9) Uani 1 1 d . . . . .
C1 C -0.1348(5) 0.0904(4) 0.2660(3) 0.0366(10) Uani 1 1 d . . . . .
C2 C -0.2712(5) 0.0044(5) 0.2090(3) 0.0489(12) Uani 1 1 d . . . . .
H2A H -0.3360 0.0402 0.1747 0.059 Uiso 1 1 calc R U . . .
C3 C -0.3110(6) -0.1323(5) 0.2028(4) 0.0667(16) Uani 1 1 d . . . . .
H3 H -0.4018 -0.1868 0.1644 0.080 Uiso 1 1 calc R U . . .
C4 C -0.2183(7) -0.1886(6) 0.2526(5) 0.086(2) Uani 1 1 d . . . . .
H4A H -0.2448 -0.2805 0.2471 0.103 Uiso 1 1 calc R U . . .
C5 C -0.0872(7) -0.1077(5) 0.3101(4) 0.0723(17) Uani 1 1 d . . . . .
H5 H -0.0250 -0.1462 0.3441 0.087 Uiso 1 1 calc R U . . .
C6 C -0.0421(5) 0.0311(5) 0.3201(3) 0.0470(12) Uani 1 1 d . . . . .
C7 C 0.0910(5) 0.1089(5) 0.3921(3) 0.0505(13) Uani 1 1 d . . . . .
H7 H 0.1351 0.0629 0.4341 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2264(4) 0.2291(4) 0.1422(3) 0.0336(10) Uani 1 1 d . . . . .
C9 C 0.1677(5) 0.1346(4) 0.0631(3) 0.0416(11) Uani 1 1 d . . . . .
H9 H 0.0677 0.1020 0.0350 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2528(5) 0.0888(5) 0.0260(3) 0.0515(13) Uani 1 1 d . . . . .
H10 H 0.2104 0.0265 -0.0266 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4025(6) 0.1355(6) 0.0668(4) 0.0644(16) Uani 1 1 d . . . . .
H11 H 0.4608 0.1044 0.0420 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4629(5) 0.2275(5) 0.1437(3) 0.0538(14) Uani 1 1 d . . . . .
H12 H 0.5632 0.2589 0.1707 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3783(4) 0.2761(4) 0.1832(3) 0.0371(10) Uani 1 1 d . . . . .
C14 C 0.4512(4) 0.3731(4) 0.2659(3) 0.0403(11) Uani 1 1 d . . . . .
H14 H 0.5518 0.3998 0.2891 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2621(5) 0.6380(4) 0.4619(3) 0.0350(10) Uani 1 1 d . . . . .
C16 C 0.3976(5) 0.7314(5) 0.5127(3) 0.0451(12) Uani 1 1 d . . . . .
H16 H 0.4808 0.7125 0.5183 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4111(6) 0.8510(5) 0.5550(3) 0.0532(13) Uani 1 1 d . . . . .
H17 H 0.5029 0.9132 0.5857 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2882(6) 0.8782(5) 0.5516(3) 0.0546(14) Uani 1 1 d . . . . .
H18 H 0.2966 0.9573 0.5817 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1540(5) 0.7876(5) 0.5037(3) 0.0452(12) Uani 1 1 d . . . . .
H19 H 0.0716 0.8056 0.5027 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1367(5) 0.6677(4) 0.4559(3) 0.0340(10) Uani 1 1 d . . . . .
C21 C -0.0094(5) 0.5795(4) 0.4065(3) 0.0373(10) Uani 1 1 d . . . . .
H21 H -0.0867 0.5972 0.4171 0.045 Uiso 1 1 calc R U . . .
C22 C -0.1603(5) 0.3260(5) 0.0809(3) 0.0531(13) Uani 1 1 d . . . . .
H22 H -0.1676 0.2403 0.0937 0.064 Uiso 1 1 calc R U . . .
C23 C -0.2606(6) 0.3407(6) 0.0050(3) 0.0644(16) Uani 1 1 d . . . . .
H23 H -0.3339 0.2667 -0.0328 0.077 Uiso 1 1 calc R U . . .
C24 C -0.2505(6) 0.4662(7) -0.0138(4) 0.0768(19) Uani 1 1 d . . . . .
H24 H -0.3174 0.4793 -0.0645 0.092 Uiso 1 1 calc R U . . .
C25 C -0.1401(6) 0.5728(6) 0.0433(4) 0.0727(17) Uani 1 1 d . . . . .
H25 H -0.1328 0.6589 0.0318 0.087 Uiso 1 1 calc R U . . .
C26 C -0.0394(5) 0.5525(5) 0.1179(3) 0.0433(11) Uani 1 1 d . . . . .
C27 C 0.0930(5) 0.6626(4) 0.1753(3) 0.0426(11) Uani 1 1 d . . . . .
C28 C 0.1129(7) 0.7953(5) 0.1715(4) 0.0660(16) Uani 1 1 d . . . . .
H28 H 0.0372 0.8191 0.1377 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2452(8) 0.8923(6) 0.2181(4) 0.0749(18) Uani 1 1 d . . . . .
H29 H 0.2593 0.9820 0.2174 0.090 Uiso 1 1 calc R U . . .
C30 C 0.3556(7) 0.8543(5) 0.2654(4) 0.0645(16) Uani 1 1 d . . . . .
H30 H 0.4481 0.9176 0.2935 0.077 Uiso 1 1 calc R U . . .
C31 C 0.3273(5) 0.7204(5) 0.2708(3) 0.0485(12) Uani 1 1 d . . . . .
H31 H 0.4014 0.6954 0.3055 0.058 Uiso 1 1 calc R 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'
N N 0.0061 0.0033 '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'
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
O3 Dy1 O1 85.44(11) . . ?
O3 Dy1 O5 140.57(10) . . ?
O1 Dy1 O5 122.35(11) . . ?
O3 Dy1 N1 92.57(12) . . ?
O1 Dy1 N1 69.79(11) . . ?
O5 Dy1 N1 74.78(11) . . ?
O3 Dy1 N3 149.50(10) . . ?
O1 Dy1 N3 71.65(10) . . ?
O5 Dy1 N3 69.93(10) . . ?
N1 Dy1 N3 97.86(12) . . ?
O3 Dy1 N4 78.62(11) . . ?
O1 Dy1 N4 76.84(11) . . ?
O5 Dy1 N4 131.05(11) . . ?
N1 Dy1 N4 146.07(12) . . ?
N3 Dy1 N4 76.78(11) . . ?
O3 Dy1 N2 69.49(10) . . ?
O1 Dy1 N2 137.98(11) . . ?
O5 Dy1 N2 71.36(9) . . ?
N1 Dy1 N2 77.98(12) . . ?
N3 Dy1 N2 140.74(10) . . ?
N4 Dy1 N2 126.96(12) . . ?
O3 Dy1 N5 102.40(12) . . ?
O1 Dy1 N5 135.70(11) . . ?
O5 Dy1 N5 77.75(11) . . ?
N1 Dy1 N5 150.72(11) . . ?
N3 Dy1 N5 81.90(11) . . ?
N4 Dy1 N5 62.64(11) . . ?
N2 Dy1 N5 83.86(11) . . ?
C1 O1 Dy1 132.7(3) . . ?
N1 O2 H2 109.5 . . ?
C8 O3 Dy1 147.9(2) . . ?
N2 O4 H4 109.5 . . ?
C15 O5 Dy1 136.3(2) . . ?
N3 O6 H6 109.5 . . ?
C7 N1 O2 110.4(4) . . ?
C7 N1 Dy1 128.0(3) . . ?
O2 N1 Dy1 120.5(3) . . ?
C14 N2 O4 110.7(3) . . ?
C14 N2 Dy1 133.0(3) . . ?
O4 N2 Dy1 116.3(2) . . ?
C21 N3 O6 112.1(3) . . ?
C21 N3 Dy1 132.5(3) . . ?
O6 N3 Dy1 115.3(2) . . ?
C26 N4 C22 118.4(4) . . ?
C26 N4 Dy1 120.8(3) . . ?
C22 N4 Dy1 120.7(3) . . ?
C31 N5 C27 117.5(4) . . ?
C31 N5 Dy1 121.6(3) . . ?
C27 N5 Dy1 118.1(3) . . ?
O1 C1 C2 120.8(4) . . ?
O1 C1 C6 121.9(4) . . ?
C2 C1 C6 117.3(4) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 122.7(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 118.9(5) . . ?
C1 C6 C7 122.0(4) . . ?
N1 C7 C6 124.6(4) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
O3 C8 C9 120.1(4) . . ?
O3 C8 C13 122.5(3) . . ?
C9 C8 C13 117.4(4) . . ?
C10 C9 C8 122.3(4) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 122.0(4) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 119.2(4) . . ?
C12 C13 C14 118.5(4) . . ?
C8 C13 C14 122.3(4) . . ?
N2 C14 C13 124.8(4) . . ?
N2 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
O5 C15 C16 120.1(4) . . ?
O5 C15 C20 121.8(4) . . ?
C16 C15 C20 118.2(4) . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 122.1(4) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 118.5(4) . . ?
C19 C20 C21 117.8(4) . . ?
C15 C20 C21 123.7(3) . . ?
N3 C21 C20 124.1(4) . . ?
N3 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
N4 C22 C23 123.2(5) . . ?
N4 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N4 C26 C25 120.6(5) . . ?
N4 C26 C27 116.2(4) . . ?
C25 C26 C27 123.1(5) . . ?
N5 C27 C28 121.7(5) . . ?
N5 C27 C26 115.2(4) . . ?
C28 C27 C26 123.0(4) . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 118.8(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 118.8(5) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
N5 C31 C30 123.1(5) . . ?
N5 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
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 O3 2.178(3) . ?
Dy1 O1 2.269(3) . ?
Dy1 O5 2.293(2) . ?
Dy1 N1 2.492(4) . ?
Dy1 N3 2.521(3) . ?
Dy1 N4 2.552(3) . ?
Dy1 N2 2.570(3) . ?
Dy1 N5 2.574(4) . ?
O1 C1 1.318(5) . ?
O2 N1 1.412(4) . ?
O2 H2 0.8200 . ?
O3 C8 1.311(5) . ?
O4 N2 1.412(4) . ?
O4 H4 0.8200 . ?
O5 C15 1.334(4) . ?
O6 N3 1.406(4) . ?
O6 H6 0.8200 . ?
N1 C7 1.274(6) . ?
N2 C14 1.272(5) . ?
N3 C21 1.288(5) . ?
N4 C26 1.337(6) . ?
N4 C22 1.342(5) . ?
N5 C31 1.345(5) . ?
N5 C27 1.351(5) . ?
C1 C2 1.407(6) . ?
C1 C6 1.421(6) . ?
C2 C3 1.382(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.457(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(5) . ?
C8 C13 1.410(5) . ?
C9 C10 1.369(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.458(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(6) . ?
C15 C20 1.415(5) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.443(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.487(6) . ?
C27 C28 1.382(7) . ?
C28 C29 1.378(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
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
O2 H2 O4 0.82 2.38 2.893(4) 121.3 2_666
O2 H2 O5 0.82 2.20 2.854(5) 137.0 .
O4 H4 O5 0.82 1.93 2.630(4) 143.4 .
O6 H6 O1 0.82 1.99 2.665(4) 139.9 .
C14 H14 O6 0.93 2.54 3.435(5) 160.6 1_655
C16 H16 O2 0.93 2.58 3.491(6) 164.7 2_666
C22 H22 O1 0.93 2.58 3.055(6) 112.4 .
C31 H31 O4 0.93 2.62 3.456(6) 150.2 .
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 O1 C1 C2 -143.5(3) . . . . ?
Dy1 O1 C1 C6 38.2(6) . . . . ?
O1 C1 C2 C3 179.0(5) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C5 C6 C1 -2.0(9) . . . . ?
C4 C5 C6 C7 171.9(6) . . . . ?
O1 C1 C6 C5 -178.2(5) . . . . ?
C2 C1 C6 C5 3.4(7) . . . . ?
O1 C1 C6 C7 8.2(7) . . . . ?
C2 C1 C6 C7 -170.2(5) . . . . ?
O2 N1 C7 C6 171.9(4) . . . . ?
Dy1 N1 C7 C6 -19.9(7) . . . . ?
C5 C6 C7 N1 172.3(5) . . . . ?
C1 C6 C7 N1 -14.0(8) . . . . ?
Dy1 O3 C8 C9 175.4(4) . . . . ?
Dy1 O3 C8 C13 -4.9(9) . . . . ?
O3 C8 C9 C10 179.6(5) . . . . ?
C13 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 C8 -0.2(8) . . . . ?
C11 C12 C13 C14 179.3(5) . . . . ?
O3 C8 C13 C12 -179.6(5) . . . . ?
C9 C8 C13 C12 0.1(7) . . . . ?
O3 C8 C13 C14 0.9(7) . . . . ?
C9 C8 C13 C14 -179.4(4) . . . . ?
O4 N2 C14 C13 179.7(4) . . . . ?
Dy1 N2 C14 C13 1.2(8) . . . . ?
C12 C13 C14 N2 -179.4(5) . . . . ?
C8 C13 C14 N2 0.1(8) . . . . ?
Dy1 O5 C15 C16 -142.4(4) . . . . ?
Dy1 O5 C15 C20 37.5(6) . . . . ?
O5 C15 C16 C17 178.8(5) . . . . ?
C20 C15 C16 C17 -1.2(7) . . . . ?
C15 C16 C17 C18 3.3(8) . . . . ?
C16 C17 C18 C19 -2.1(8) . . . . ?
C17 C18 C19 C20 -1.2(8) . . . . ?
C18 C19 C20 C15 3.2(7) . . . . ?
C18 C19 C20 C21 -179.3(5) . . . . ?
O5 C15 C20 C19 178.1(4) . . . . ?
C16 C15 C20 C19 -2.0(6) . . . . ?
O5 C15 C20 C21 0.7(7) . . . . ?
C16 C15 C20 C21 -179.4(4) . . . . ?
O6 N3 C21 C20 178.1(4) . . . . ?
Dy1 N3 C21 C20 -5.2(7) . . . . ?
C19 C20 C21 N3 168.8(4) . . . . ?
C15 C20 C21 N3 -13.8(7) . . . . ?
C26 N4 C22 C23 -1.5(7) . . . . ?
Dy1 N4 C22 C23 175.7(4) . . . . ?
N4 C22 C23 C24 -0.2(9) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 1.0(9) . . . . ?
C22 N4 C26 C25 3.0(7) . . . . ?
Dy1 N4 C26 C25 -174.3(4) . . . . ?
C22 N4 C26 C27 -172.3(4) . . . . ?
Dy1 N4 C26 C27 10.4(5) . . . . ?
C24 C25 C26 N4 -2.8(8) . . . . ?
C24 C25 C26 C27 172.2(5) . . . . ?
C31 N5 C27 C28 -5.8(7) . . . . ?
Dy1 N5 C27 C28 155.3(4) . . . . ?
C31 N5 C27 C26 170.7(4) . . . . ?
Dy1 N5 C27 C26 -28.1(5) . . . . ?
N4 C26 C27 N5 11.9(6) . . . . ?
C25 C26 C27 N5 -163.3(5) . . . . ?
N4 C26 C27 C28 -171.7(5) . . . . ?
C25 C26 C27 C28 13.1(8) . . . . ?
N5 C27 C28 C29 4.0(8) . . . . ?
C26 C27 C28 C29 -172.3(5) . . . . ?
C27 C28 C29 C30 1.5(9) . . . . ?
C28 C29 C30 C31 -4.8(9) . . . . ?
C27 N5 C31 C30 2.4(7) . . . . ?
Dy1 N5 C31 C30 -158.1(4) . . . . ?
C29 C30 C31 N5 3.0(8) . . . . ?
