#------------------------------------------------------------------------------
#$Date: 2025-07-05 10:20:19 +0200 (Sat 05 de Jul de 2025) $
#$Revision: 300369 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719045.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_7719045
loop_
_publ_author_name
'Germano Bispo-Jr, Airton'
'Alves Gálico, Diogo'
'Ovens, Jeffrey S.'
'Aparecido Sigoli, Fernando'
'Murugesu, Muralee'
_publ_section_title
;
 Impacts of β-diketonate terminal ligands on slow magnetic
 relaxation and luminescence thermometry in dinuclear DyIII
 single-molecule magnets.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4876
_journal_page_last               4887
_journal_paper_doi               10.1039/d4dt02200a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C44 H60 Dy2 N4 O12'
_chemical_formula_sum            'C44 H60 Dy2 N4 O12'
_chemical_formula_weight         1161.96
_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
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-05-06 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.315(2)
_cell_angle_beta                 102.365(2)
_cell_angle_gamma                108.821(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2504(9)
_cell_length_b                   10.1281(10)
_cell_length_c                   14.0753(14)
_cell_measurement_reflns_used    7970
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.39
_cell_volume                     1213.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.730
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0341
_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)+(0.0241P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4906
_reflns_number_total             6067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02200a2.cif
_cod_data_source_block           K1649
_cod_database_code               7719045
_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_shelxl_version_number     2018/3
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 0.34904(2) 0.71226(2) 0.64189(2) 0.02660(6) Uani 1 1 d . . . . .
O1 O 0.2452(3) 0.8110(3) 0.50901(19) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.5269(3) 0.7579(3) 0.54551(18) 0.0318(6) Uani 1 1 d . . . . .
O3 O 0.2580(3) 0.6242(3) 0.77733(18) 0.0366(6) Uani 1 1 d . . . . .
O4 O 0.4527(3) 0.5345(3) 0.68519(17) 0.0330(6) Uani 1 1 d . . . . .
O5 O 0.5821(3) 0.8299(3) 0.75436(18) 0.0403(7) Uani 1 1 d . . . . .
O6 O 0.3080(3) 0.8975(3) 0.71723(19) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.0457(3) 0.6226(3) 0.6050(2) 0.0281(7) Uani 1 1 d . . . . .
N2 N -0.1985(3) 0.4890(3) 0.4994(2) 0.0284(7) Uani 1 1 d . . . . .
C1 C -0.0413(4) 0.5308(4) 0.5290(2) 0.0237(7) Uani 1 1 d . . . . .
C2 C -0.0308(4) 0.6772(4) 0.6565(3) 0.0334(9) Uani 1 1 d . . . . .
H2 H 0.027987 0.742433 0.711885 0.040 Uiso 1 1 calc R U . . .
C3 C -0.1906(4) 0.6425(4) 0.6323(3) 0.0376(9) Uani 1 1 d . . . . .
H3 H -0.243470 0.683329 0.668837 0.045 Uiso 1 1 calc R U . . .
C4 C -0.2713(4) 0.5456(4) 0.5526(3) 0.0351(9) Uani 1 1 d . . . . .
H4 H -0.382680 0.518134 0.534675 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1603(5) 0.8838(5) 0.3543(3) 0.0484(11) Uani 1 1 d D U . . .
H6A H 0.213093 0.963758 0.320594 0.058 Uiso 0.75(3) 1 calc R U P A 1
H6B H 0.089501 0.912567 0.387479 0.058 Uiso 0.75(3) 1 calc R U P A 1
H6C H 0.134969 0.962313 0.381640 0.058 Uiso 0.25(3) 1 calc R U P A 2
H6D H 0.202059 0.913264 0.296121 0.058 Uiso 0.25(3) 1 calc R U P A 2
C7 C 0.2828(5) 0.8495(4) 0.4298(3) 0.0327(9) Uani 1 1 d . . . . .
C8 C 0.4251(5) 0.8571(4) 0.4083(3) 0.0360(9) Uani 1 1 d . . . . .
H8 H 0.444568 0.893293 0.348852 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5408(5) 0.8159(4) 0.4669(3) 0.0333(9) Uani 1 1 d . . . . .
C10 C 0.6925(5) 0.8348(4) 0.4357(3) 0.0466(11) Uani 1 1 d . . . . .
H10A H 0.685009 0.747689 0.400076 0.070 Uiso 1 1 calc R U . . .
H10B H 0.779974 0.858218 0.493624 0.070 Uiso 1 1 calc R U . . .
H10C H 0.710758 0.910873 0.393161 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3000(5) 0.5529(4) 0.8438(3) 0.0371(8) Uani 1 1 d D U . . .
C14 C 0.4097(5) 0.4874(4) 0.8425(3) 0.0403(9) Uani 1 1 d D . . . .
H14 H 0.439045 0.443408 0.898832 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4810(4) 0.4807(4) 0.7652(3) 0.0321(7) Uani 1 1 d . . . . .
C16 C 0.6016(5) 0.4079(5) 0.7773(3) 0.0469(10) Uani 1 1 d . . . . .
H16A H 0.600172 0.366376 0.713359 0.070 Uiso 1 1 calc R U . . .
H16B H 0.577004 0.333937 0.820892 0.070 Uiso 1 1 calc R U . . .
H16C H 0.706105 0.476019 0.805439 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6180(5) 0.9139(4) 0.8306(3) 0.0419(9) Uani 1 1 d D U . . .
C20 C 0.5196(6) 0.9814(4) 0.8553(3) 0.0506(10) Uani 1 1 d D . . . .
H20 H 0.555756 1.038978 0.915632 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3733(6) 0.9713(4) 0.7988(3) 0.0442(9) Uani 1 1 d . . . . .
C22 C 0.2801(7) 1.0553(5) 0.8324(4) 0.0722(16) Uani 1 1 d . . . . .
H22A H 0.273225 1.127381 0.788051 0.108 Uiso 1 1 calc R U . . .
H22B H 0.332987 1.100067 0.898790 0.108 Uiso 1 1 calc R U . . .
H22C H 0.174123 0.992456 0.831884 0.108 Uiso 1 1 calc R U . . .
C5A C 0.0636(16) 0.7597(10) 0.2791(11) 0.084(4) Uani 0.75(3) 1 d D U P A 1
H5AA H 0.130784 0.739402 0.239663 0.126 Uiso 0.75(3) 1 calc R U P A 1
H5AB H -0.022215 0.782127 0.236456 0.126 Uiso 0.75(3) 1 calc R U P A 1
H5AC H 0.019985 0.677560 0.312555 0.126 Uiso 0.75(3) 1 calc R U P A 1
C11A C 0.122(4) 0.630(4) 0.9299(19) 0.069(4) Uani 0.31(3) 1 d D U P B 1
H11A H 0.029921 0.568810 0.881581 0.104 Uiso 0.31(3) 1 calc R U P B 1
H11B H 0.154729 0.724046 0.907926 0.104 Uiso 0.31(3) 1 calc R U P B 1
H11C H 0.094027 0.635664 0.992941 0.104 Uiso 0.31(3) 1 calc R U P B 1
C12A C 0.254(3) 0.571(3) 0.9409(13) 0.055(4) Uani 0.31(3) 1 d D U P B 1
H12A H 0.222795 0.479067 0.967300 0.065 Uiso 0.31(3) 1 calc R U P B 1
H12B H 0.347362 0.634661 0.988592 0.065 Uiso 0.31(3) 1 calc R U P B 1
C17A C 0.851(4) 0.844(4) 0.894(4) 0.078(8) Uani 0.26(4) 1 d D U P C 1
H17A H 0.825598 0.797158 0.828256 0.117 Uiso 0.26(4) 1 calc R U P C 1
H17B H 0.806407 0.775715 0.937740 0.117 Uiso 0.26(4) 1 calc R U P C 1
H17C H 0.965300 0.882629 0.918628 0.117 Uiso 0.26(4) 1 calc R U P C 1
C18A C 0.784(2) 0.958(3) 0.892(3) 0.055(5) Uani 0.26(4) 1 d D U P C 1
H18A H 0.850635 1.039630 0.866100 0.066 Uiso 0.26(4) 1 calc R U P C 1
H18B H 0.784542 0.988318 0.959991 0.066 Uiso 0.26(4) 1 calc R U P C 1
C5B C 0.013(3) 0.756(3) 0.325(3) 0.082(8) Uani 0.25(3) 1 d D U P A 2
H5BA H -0.071478 0.783353 0.285031 0.123 Uiso 0.25(3) 1 calc R U P A 2
H5BB H -0.017819 0.718420 0.383595 0.123 Uiso 0.25(3) 1 calc R U P A 2
H5BC H 0.034112 0.685152 0.286875 0.123 Uiso 0.25(3) 1 calc R U P A 2
C11B C 0.186(2) 0.6633(12) 0.9580(11) 0.072(4) Uani 0.69(3) 1 d D U P B 2
H11D H 0.120943 0.692384 0.903915 0.108 Uiso 0.69(3) 1 calc R U P B 2
H11E H 0.288777 0.737500 0.979378 0.108 Uiso 0.69(3) 1 calc R U P B 2
H11F H 0.134573 0.646396 1.012601 0.108 Uiso 0.69(3) 1 calc R U P B 2
C12B C 0.2095(14) 0.5291(11) 0.9239(8) 0.048(2) Uani 0.69(3) 1 d D U P B 2
H12C H 0.267596 0.495300 0.980130 0.057 Uiso 0.69(3) 1 calc R U P B 2
H12D H 0.105682 0.455768 0.899081 0.057 Uiso 0.69(3) 1 calc R U P B 2
C17B C 0.8043(19) 0.8060(15) 0.9261(10) 0.072(3) Uani 0.74(4) 1 d D U P C 2
H17D H 0.788032 0.743514 0.867712 0.108 Uiso 0.74(4) 1 calc R U P C 2
H17E H 0.731589 0.758931 0.965956 0.108 Uiso 0.74(4) 1 calc R U P C 2
H17F H 0.912662 0.829292 0.964321 0.108 Uiso 0.74(4) 1 calc R U P C 2
C18B C 0.7751(11) 0.9354(15) 0.8966(11) 0.061(3) Uani 0.74(4) 1 d D U P C 2
H18C H 0.857280 0.987401 0.863381 0.073 Uiso 0.74(4) 1 calc R U P C 2
H18D H 0.785886 0.994922 0.956299 0.073 Uiso 0.74(4) 1 calc R U P C 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'
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'
O O 0.0106 0.0060 '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 O6 119.08(9) . . ?
O2 Dy1 O1 74.00(9) . . ?
O6 Dy1 O1 78.29(9) . . ?
O2 Dy1 O5 78.20(9) . . ?
O6 Dy1 O5 73.97(10) . . ?
O1 Dy1 O5 123.54(10) . . ?
O2 Dy1 O3 152.86(9) . . ?
O6 Dy1 O3 75.41(9) . . ?
O1 Dy1 O3 133.08(9) . . ?
O5 Dy1 O3 85.01(9) . . ?
O2 Dy1 O4 82.13(9) . . ?
O6 Dy1 O4 138.69(9) . . ?
O1 Dy1 O4 142.95(9) . . ?
O5 Dy1 O4 77.02(9) . . ?
O3 Dy1 O4 73.34(9) . . ?
O2 Dy1 N1 133.61(9) . . ?
O6 Dy1 N1 79.97(9) . . ?
O1 Dy1 N1 69.18(9) . . ?
O5 Dy1 N1 146.72(9) . . ?
O3 Dy1 N1 68.46(9) . . ?
O4 Dy1 N1 112.00(9) . . ?
O2 Dy1 N2 80.32(9) . 2_566 ?
O6 Dy1 N2 138.47(10) . 2_566 ?
O1 Dy1 N2 72.44(9) . 2_566 ?
O5 Dy1 N2 147.39(9) . 2_566 ?
O3 Dy1 N2 104.22(9) . 2_566 ?
O4 Dy1 N2 75.97(9) . 2_566 ?
N1 Dy1 N2 62.51(9) . 2_566 ?
C7 O1 Dy1 135.6(2) . . ?
C9 O2 Dy1 136.2(2) . . ?
C13 O3 Dy1 134.8(2) . . ?
C15 O4 Dy1 132.9(2) . . ?
C19 O5 Dy1 134.0(3) . . ?
C21 O6 Dy1 133.1(3) . . ?
C1 N1 C2 116.8(3) . . ?
C1 N1 Dy1 121.9(2) . . ?
C2 N1 Dy1 121.0(2) . . ?
C4 N2 C1 116.0(3) . . ?
C4 N2 Dy1 123.0(2) . 2_566 ?
C1 N2 Dy1 120.6(2) . 2_566 ?
N1 C1 N2 125.7(3) . . ?
N1 C1 C1 117.6(4) . 2_566 ?
N2 C1 C1 116.8(4) . 2_566 ?
N1 C2 C3 122.3(3) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
N2 C4 C3 122.3(3) . . ?
N2 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C5B C6 C7 109.8(12) . . ?
C7 C6 C5A 111.9(5) . . ?
C7 C6 H6A 109.2 . . ?
C5A C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5A C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C5B C6 H6C 109.7 . . ?
C7 C6 H6C 109.7 . . ?
C5B C6 H6D 109.7 . . ?
C7 C6 H6D 109.7 . . ?
H6C C6 H6D 108.2 . . ?
O1 C7 C8 124.2(4) . . ?
O1 C7 C6 116.5(4) . . ?
C8 C7 C6 119.3(4) . . ?
C9 C8 C7 125.0(4) . . ?
C9 C8 H8 117.5 . . ?
C7 C8 H8 117.5 . . ?
O2 C9 C8 124.3(3) . . ?
O2 C9 C10 116.5(4) . . ?
C8 C9 C10 119.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C13 C14 124.4(3) . . ?
O3 C13 C12B 115.7(5) . . ?
C14 C13 C12B 119.6(5) . . ?
O3 C13 C12A 115.8(9) . . ?
C14 C13 C12A 118.1(8) . . ?
C13 C14 C15 125.4(4) . . ?
C13 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
O4 C15 C14 124.2(4) . . ?
O4 C15 C16 117.4(3) . . ?
C14 C15 C16 118.4(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C19 C20 124.1(4) . . ?
O5 C19 C18B 115.6(6) . . ?
C20 C19 C18B 120.3(6) . . ?
O5 C19 C18A 118.5(13) . . ?
C20 C19 C18A 117.0(12) . . ?
C21 C20 C19 125.2(4) . . ?
C21 C20 H20 117.4 . . ?
C19 C20 H20 117.4 . . ?
O6 C21 C20 125.0(4) . . ?
O6 C21 C22 115.1(4) . . ?
C20 C21 C22 119.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C5A H5AA 109.5 . . ?
C6 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C6 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C12A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C12A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C11A C12A C13 112.7(14) . . ?
C11A C12A H12A 109.0 . . ?
C13 C12A H12A 109.0 . . ?
C11A C12A H12B 109.0 . . ?
C13 C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C18A C17A H17A 109.5 . . ?
C18A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C18A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C17A C18A C19 112.0(16) . . ?
C17A C18A H18A 109.2 . . ?
C19 C18A H18A 109.2 . . ?
C17A C18A H18B 109.2 . . ?
C19 C18A H18B 109.2 . . ?
H18A C18A H18B 107.9 . . ?
C6 C5B H5BA 109.5 . . ?
C6 C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C6 C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C12B C11B H11D 109.5 . . ?
C12B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C12B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C12B C11B 111.4(7) . . ?
C13 C12B H12C 109.3 . . ?
C11B C12B H12C 109.3 . . ?
C13 C12B H12D 109.3 . . ?
C11B C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C18B C17B H17D 109.5 . . ?
C18B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C18B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C17B C18B C19 115.0(7) . . ?
C17B C18B H18C 108.5 . . ?
C19 C18B H18C 108.5 . . ?
C17B C18B H18D 108.5 . . ?
C19 C18B H18D 108.5 . . ?
H18C C18B H18D 107.5 . . ?
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 O2 2.292(2) . ?
Dy1 O6 2.308(3) . ?
Dy1 O1 2.315(3) . ?
Dy1 O5 2.317(2) . ?
Dy1 O3 2.328(2) . ?
Dy1 O4 2.334(3) . ?
Dy1 N1 2.585(3) . ?
Dy1 N2 2.617(3) 2_566 ?
O1 C7 1.270(4) . ?
O2 C9 1.275(4) . ?
O3 C13 1.266(4) . ?
O4 C15 1.277(4) . ?
O5 C19 1.268(4) . ?
O6 C21 1.271(5) . ?
N1 C1 1.326(4) . ?
N1 C2 1.336(4) . ?
N2 C4 1.337(4) . ?
N2 C1 1.343(4) . ?
C1 C1 1.480(6) 2_566 ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C5B 1.512(16) . ?
C6 C7 1.514(6) . ?
C6 C5A 1.519(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 C8 1.392(5) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.515(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C14 1.382(5) . ?
C13 C12B 1.523(7) . ?
C13 C12A 1.538(12) . ?
C14 C15 1.399(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.508(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C20 1.394(6) . ?
C19 C18B 1.494(8) . ?
C19 C18A 1.510(15) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.523(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C11A C12A 1.512(15) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C17A C18A 1.479(15) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C11B C12B 1.525(10) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C17B C18B 1.473(10) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
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
_geom_hbond_publ_flag
C2 H2 O6 0.95 2.54 3.127(4) 120.0 . yes
C10 H10C O6 0.98 2.54 3.501(5) 166.6 2_676 yes
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
C2 N1 C1 N2 0.3(5) . . . . ?
Dy1 N1 C1 N2 -173.4(3) . . . . ?
C2 N1 C1 C1 -180.0(4) . . . 2_566 ?
Dy1 N1 C1 C1 6.3(5) . . . 2_566 ?
C4 N2 C1 N1 -0.3(5) . . . . ?
Dy1 N2 C1 N1 -173.8(3) 2_566 . . . ?
C4 N2 C1 C1 180.0(4) . . . 2_566 ?
Dy1 N2 C1 C1 6.6(5) 2_566 . . 2_566 ?
C1 N1 C2 C3 -0.8(6) . . . . ?
Dy1 N1 C2 C3 173.0(3) . . . . ?
N1 C2 C3 C4 1.2(6) . . . . ?
C1 N2 C4 C3 0.7(6) . . . . ?
Dy1 N2 C4 C3 174.0(3) 2_566 . . . ?
C2 C3 C4 N2 -1.1(6) . . . . ?
Dy1 O1 C7 C8 -9.5(6) . . . . ?
Dy1 O1 C7 C6 168.4(3) . . . . ?
C5B C6 C7 O1 -60(2) . . . . ?
C5A C6 C7 O1 -95.5(10) . . . . ?
C5B C6 C7 C8 118(2) . . . . ?
C5A C6 C7 C8 82.5(10) . . . . ?
O1 C7 C8 C9 4.2(6) . . . . ?
C6 C7 C8 C9 -173.6(4) . . . . ?
Dy1 O2 C9 C8 -8.4(6) . . . . ?
Dy1 O2 C9 C10 173.9(2) . . . . ?
C7 C8 C9 O2 4.4(6) . . . . ?
C7 C8 C9 C10 -178.0(4) . . . . ?
Dy1 O3 C13 C14 -10.7(6) . . . . ?
Dy1 O3 C13 C12B 175.3(6) . . . . ?
Dy1 O3 C13 C12A 154.4(14) . . . . ?
O3 C13 C14 C15 -5.3(7) . . . . ?
C12B C13 C14 C15 168.5(7) . . . . ?
C12A C13 C14 C15 -170.1(15) . . . . ?
Dy1 O4 C15 C14 21.4(5) . . . . ?
Dy1 O4 C15 C16 -157.4(3) . . . . ?
C13 C14 C15 O4 -0.2(7) . . . . ?
C13 C14 C15 C16 178.5(4) . . . . ?
Dy1 O5 C19 C20 -14.4(6) . . . . ?
Dy1 O5 C19 C18B 164.1(8) . . . . ?
Dy1 O5 C19 C18A 173.6(18) . . . . ?
O5 C19 C20 C21 -2.9(7) . . . . ?
C18B C19 C20 C21 178.7(9) . . . . ?
C18A C19 C20 C21 169.3(19) . . . . ?
Dy1 O6 C21 C20 18.2(6) . . . . ?
Dy1 O6 C21 C22 -163.2(3) . . . . ?
C19 C20 C21 O6 0.9(7) . . . . ?
C19 C20 C21 C22 -177.6(4) . . . . ?
O3 C13 C12A C11A 20(4) . . . . ?
C14 C13 C12A C11A -174(3) . . . . ?
O5 C19 C18A C17A -35(4) . . . . ?
C20 C19 C18A C17A 152(3) . . . . ?
O3 C13 C12B C11B -44.2(17) . . . . ?
C14 C13 C12B C11B 141.5(12) . . . . ?
O5 C19 C18B C17B -52.8(14) . . . . ?
C20 C19 C18B C17B 125.8(11) . . . . ?
