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#$Date: 2022-10-07 04:15:09 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278467 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061684.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_7061684
loop_
_publ_author_name
'Gebrezgiabher, Mamo'
'Schlittenhardt, Sören'
'Rajnák, Cyril'
'Kuchár, Juraj'
'Sergawie, Assefa'
'Černák, Juraj'
'Ruben, Mario'
'Thomas, Madhu'
'Boča, Roman'
_publ_section_title
;
 A dinuclear dysprosium Schiff base complex showing slow magnetic
 relaxation in the absence of an external magnetic field
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16702
_journal_page_last               16707
_journal_paper_doi               10.1039/D2NJ02591D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
;
 3(C30 H36 Dy2 N6 O15), C O, 2.61(C H4 O)
;
_chemical_formula_sum            'C93.61 H118.44 Dy6 N18 O48.61'
_chemical_formula_weight         3248.58
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-15 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   27.0452(8)
_cell_length_b                   27.0452(8)
_cell_length_c                   29.7710(7)
_cell_measurement_reflns_used    7545
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.7000
_cell_measurement_theta_min      2.8860
_cell_volume                     18858.4(9)
_computing_molecular_graphics
;
  Diamond V4.6.4 (Klaus Brandenburg, Crystal Impact GbR, 2020)
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.400
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       block
_exptl_crystal_F_000             9546
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         8246
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6863
_reflns_number_total             8246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02591d4.cif
_cod_data_source_block           MG42
_cod_depositor_comments          'Adding full bibliography for 7061684.cif.'
_cod_original_cell_volume        18858.4(12)
_cod_database_code               7061684
_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_min   0.360
_shelx_estimated_absorpt_t_max   0.577
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.29640(2) 0.34611(2) 0.47568(2) 0.03922(6) Uani 1 1 d . . . . .
Dy2 Dy 0.32441(2) 0.35169(2) 0.58937(2) 0.03985(6) Uani 1 1 d . . . . .
O1 O 0.30541(14) 0.25636(14) 0.45457(9) 0.0633(8) Uani 1 1 d . . . . .
O2 O 0.34359(15) 0.32825(14) 0.41146(10) 0.0672(9) Uani 1 1 d . . . . .
O3 O 0.35448(15) 0.25694(15) 0.39624(10) 0.0716(9) Uani 1 1 d . . . . .
O4 O 0.33473(14) 0.26369(13) 0.60066(8) 0.0610(8) Uani 1 1 d . . . . .
O5 O 0.29173(16) 0.28324(14) 0.65145(9) 0.0676(9) Uani 1 1 d . . . . .
O6 O 0.31398(17) 0.21845(14) 0.66401(9) 0.0760(10) Uani 1 1 d . . . . .
O7 O 0.42177(13) 0.44420(13) 0.58872(9) 0.0611(8) Uani 1 1 d . . . . .
O8 O 0.41212(13) 0.37553(14) 0.63078(9) 0.0571(7) Uani 1 1 d . . . . .
O9 O 0.49495(14) 0.45299(16) 0.62574(10) 0.0763(10) Uani 1 1 d . . . . .
O11 O 0.31178(11) 0.40734(11) 0.53590(7) 0.0440(6) Uani 1 1 d . . . . .
O12 O 0.21617(13) 0.28217(13) 0.43022(8) 0.0531(7) Uani 1 1 d D . . . .
H121 H 0.215(2) 0.2596(16) 0.4115(12) 0.080 Uiso 1 1 d D U . . .
O21 O 0.36715(11) 0.34895(12) 0.52202(8) 0.0447(6) Uani 1 1 d . . . . .
O22 O 0.29032(14) 0.40340(14) 0.41509(9) 0.0607(8) Uani 1 1 d D . . . .
H221 H 0.275(2) 0.389(2) 0.3915(9) 0.091 Uiso 1 1 d D U . . .
O31 O 0.25770(11) 0.28813(11) 0.54014(7) 0.0429(6) Uani 1 1 d . . . . .
O32 O 0.32868(13) 0.40768(14) 0.65487(8) 0.0559(8) Uani 1 1 d D . . . .
H321 H 0.3546(14) 0.413(2) 0.6719(13) 0.084 Uiso 1 1 d D U . . .
N1 N 0.33470(15) 0.27935(16) 0.42027(10) 0.0504(9) Uani 1 1 d . . . . .
N2 N 0.31321(17) 0.25405(16) 0.63935(11) 0.0551(9) Uani 1 1 d . . . . .
N3 N 0.44461(16) 0.42576(18) 0.61526(11) 0.0554(9) Uani 1 1 d . . . . .
N11 N 0.20605(15) 0.35019(16) 0.49017(10) 0.0521(9) Uani 1 1 d . . . . .
N21 N 0.38747(16) 0.43516(16) 0.45867(10) 0.0556(9) Uani 1 1 d . . . . .
N31 N 0.23073(16) 0.33830(16) 0.61350(10) 0.0515(9) Uani 1 1 d . . . . .
C10 C 0.2432(2) 0.4384(2) 0.53244(12) 0.0527(11) Uani 1 1 d . . . . .
C11 C 0.29753(19) 0.44699(18) 0.54386(11) 0.0459(10) Uani 1 1 d . . . . .
C12 C 0.3358(2) 0.49708(19) 0.56576(14) 0.0585(11) Uani 1 1 d . . . . .
H12 H 0.371911 0.503350 0.573019 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3213(3) 0.5376(2) 0.57696(17) 0.0782(15) Uani 1 1 d . . . . .
H13 H 0.347867 0.571053 0.591297 0.094 Uiso 1 1 calc R U . . .
C14 C 0.2677(3) 0.5290(3) 0.56705(18) 0.0879(17) Uani 1 1 d . . . . .
H14 H 0.257736 0.556252 0.574759 0.106 Uiso 1 1 calc R U . . .
C15 C 0.2290(3) 0.4791(3) 0.54536(15) 0.0776(16) Uani 1 1 d . . . . .
H15 H 0.192470 0.472611 0.539316 0.093 Uiso 1 1 calc R U . . .
C16 C 0.1991(2) 0.3876(2) 0.50985(13) 0.0580(12) Uani 1 1 d . . . . .
H16 H 0.160(2) 0.380(2) 0.5107(15) 0.087 Uiso 1 1 d . U . . .
C17 C 0.15333(19) 0.3010(2) 0.47146(13) 0.0602(12) Uani 1 1 d . . . . .
H17A H 0.140213 0.268444 0.491356 0.072 Uiso 1 1 calc R U . . .
H17B H 0.123488 0.310874 0.469426 0.072 Uiso 1 1 calc R U . . .
C18 C 0.16466(18) 0.2858(2) 0.42623(13) 0.0588(12) Uani 1 1 d . . . . .
H18 H 0.171863 0.316691 0.405291 0.071 Uiso 1 1 calc R U . . .
C19 C 0.1154(2) 0.2312(2) 0.40899(15) 0.0723(14) Uani 1 1 d . . . . .
H19A H 0.123499 0.224232 0.378997 0.108 Uiso 1 1 calc R U . . .
H19B H 0.081491 0.234164 0.408843 0.108 Uiso 1 1 calc R U . . .
H19C H 0.109691 0.200162 0.428106 0.108 Uiso 1 1 calc R U . . .
C20 C 0.45720(18) 0.41075(19) 0.48679(12) 0.0507(10) Uani 1 1 d . . . . .
C21 C 0.42205(17) 0.36511(18) 0.51515(11) 0.0441(10) Uani 1 1 d . . . . .
C22 C 0.44639(19) 0.3370(2) 0.53785(13) 0.0554(11) Uani 1 1 d . . . . .
H22 H 0.423879 0.306961 0.557113 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5029(2) 0.3530(2) 0.53215(15) 0.0656(13) Uani 1 1 d . . . . .
H23 H 0.518068 0.333678 0.547461 0.079 Uiso 1 1 calc R U . . .
C24 C 0.5372(2) 0.3975(3) 0.50392(16) 0.0733(15) Uani 1 1 d . . . . .
H24 H 0.575353 0.408119 0.499790 0.088 Uiso 1 1 calc R U . . .
C25 C 0.5146(2) 0.4254(2) 0.48243(15) 0.0657(13) Uani 1 1 d . . . . .
H25 H 0.538182 0.455806 0.463825 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4385(2) 0.4460(2) 0.46391(14) 0.0605(12) Uani 1 1 d . . . . .
H26 H 0.467(2) 0.477(2) 0.4495(15) 0.091 Uiso 1 1 d . U . . .
C27 C 0.3787(2) 0.4791(2) 0.43732(17) 0.0807(16) Uani 1 1 d . . . . .
H27A H 0.363826 0.494783 0.459316 0.097 Uiso 1 1 calc R U . . .
H27B H 0.414992 0.509852 0.426634 0.097 Uiso 1 1 calc R U . . .
C28 C 0.3409(3) 0.4567(2) 0.40162(19) 0.096(2) Uani 1 1 d . . . . .
H28 H 0.360040 0.446970 0.378206 0.115 Uiso 1 1 calc R U . . .
C29 C 0.3218(3) 0.4955(3) 0.3799(2) 0.113(2) Uani 1 1 d . . . . .
H29A H 0.297893 0.501477 0.400386 0.170 Uiso 1 1 calc R U . . .
H29B H 0.300844 0.477960 0.352931 0.170 Uiso 1 1 calc R U . . .
H29C H 0.354736 0.531582 0.372627 0.170 Uiso 1 1 calc R U . . .
C30 C 0.16886(18) 0.2450(2) 0.57991(13) 0.0557(11) Uani 1 1 d . . . . .
C31 C 0.20583(17) 0.24327(18) 0.54769(11) 0.0455(10) Uani 1 1 d . . . . .
C32 C 0.18646(19) 0.19385(19) 0.52192(14) 0.0555(11) Uani 1 1 d . . . . .
H32 H 0.210191 0.192411 0.499984 0.067 Uiso 1 1 calc R U . . .
C33 C 0.1335(2) 0.1477(2) 0.52822(16) 0.0753(15) Uani 1 1 d . . . . .
H33 H 0.121780 0.115022 0.510961 0.090 Uiso 1 1 calc R U . . .
C34 C 0.0971(2) 0.1493(3) 0.56027(18) 0.0932(19) Uani 1 1 d . . . . .
H34 H 0.061327 0.117418 0.565026 0.112 Uiso 1 1 calc R U . . .
C35 C 0.1142(2) 0.1979(3) 0.58486(16) 0.0826(17) Uani 1 1 d . . . . .
H35 H 0.088924 0.199614 0.605156 0.099 Uiso 1 1 calc R U . . .
C36 C 0.1822(2) 0.2948(2) 0.60759(13) 0.0580(12) Uani 1 1 d . . . . .
H36 H 0.146(2) 0.292(2) 0.6201(15) 0.087 Uiso 1 1 d . U . . .
C37 C 0.2337(2) 0.3843(2) 0.64189(13) 0.0642(13) Uani 1 1 d . . . . .
H37A H 0.242831 0.417320 0.623428 0.077 Uiso 1 1 calc R U . . .
H37B H 0.196834 0.371608 0.655785 0.077 Uiso 1 1 calc R U . . .
C38 C 0.2771(2) 0.4002(2) 0.67674(13) 0.0623(12) Uani 1 1 d . . . . .
H38 H 0.264021 0.368939 0.698529 0.075 Uiso 1 1 calc R U . . .
C39 C 0.2910(3) 0.4550(2) 0.70154(15) 0.0805(16) Uani 1 1 d . . . . .
H39A H 0.317644 0.461656 0.725251 0.121 Uiso 1 1 calc R U . . .
H39B H 0.256571 0.451364 0.714027 0.121 Uiso 1 1 calc R U . . .
H39C H 0.307390 0.486529 0.680923 0.121 Uiso 1 1 calc R U . . .
O41 O 0.45628(19) 0.3370(2) 0.69711(13) 0.0771(15) Uani 0.870(7) 1 d D . P . .
H41 H 0.435(2) 0.347(3) 0.685(2) 0.116 Uiso 0.870(7) 1 d D U P . .
C41 C 0.4912(5) 0.3284(5) 0.6652(3) 0.173(5) Uani 0.870(7) 1 d . . P . .
H41A H 0.468165 0.293412 0.649120 0.259 Uiso 0.870(7) 1 calc R U P . .
H41B H 0.521176 0.326238 0.680751 0.259 Uiso 0.870(7) 1 calc R U P . .
H41C H 0.507593 0.359675 0.644377 0.259 Uiso 0.870(7) 1 calc R U P . .
O51 O 0.333333 0.666667 0.394(2) 0.30(2) Uiso 0.5 3 d S . P A 1
C51 C 0.333333 0.666667 0.3506(18) 0.26(2) Uiso 0.5 3 d S . P A 1
O52 O 0.666667 0.333333 0.582(2) 0.37(4) Uiso 0.5 3 d S . P B 2
C52 C 0.666667 0.333333 0.5356(15) 0.220(18) Uiso 0.5 3 d S . P B 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'
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
O21 Dy1 O11 70.69(9) . . ?
O21 Dy1 O31 67.99(9) . . ?
O11 Dy1 O31 73.13(9) . . ?
O21 Dy1 O12 142.04(10) . . ?
O11 Dy1 O12 136.05(9) . . ?
O31 Dy1 O12 92.22(9) . . ?
O21 Dy1 O22 137.16(10) . . ?
O11 Dy1 O22 99.35(9) . . ?
O31 Dy1 O22 150.92(10) . . ?
O12 Dy1 O22 73.56(10) . . ?
O21 Dy1 O2 88.20(10) . . ?
O11 Dy1 O2 143.65(11) . . ?
O31 Dy1 O2 126.68(10) . . ?
O12 Dy1 O2 78.04(10) . . ?
O22 Dy1 O2 75.98(11) . . ?
O21 Dy1 N21 71.90(11) . . ?
O11 Dy1 N21 74.36(10) . . ?
O31 Dy1 N21 134.63(10) . . ?
O12 Dy1 N21 133.03(10) . . ?
O22 Dy1 N21 65.34(11) . . ?
O2 Dy1 N21 71.00(12) . . ?
O21 Dy1 N11 133.72(9) . . ?
O11 Dy1 N11 70.87(10) . . ?
O31 Dy1 N11 76.96(10) . . ?
O12 Dy1 N11 65.45(10) . . ?
O22 Dy1 N11 74.07(11) . . ?
O2 Dy1 N11 137.82(11) . . ?
N21 Dy1 N11 120.08(12) . . ?
O21 Dy1 O1 73.66(9) . . ?
O11 Dy1 O1 140.52(8) . . ?
O31 Dy1 O1 78.28(9) . . ?
O12 Dy1 O1 70.66(10) . . ?
O22 Dy1 O1 118.43(9) . . ?
O2 Dy1 O1 48.84(9) . . ?
N21 Dy1 O1 109.90(11) . . ?
N11 Dy1 O1 127.98(11) . . ?
O21 Dy1 Dy2 42.24(6) . . ?
O11 Dy1 Dy2 42.16(6) . . ?
O31 Dy1 Dy2 41.32(6) . . ?
O12 Dy1 Dy2 133.02(7) . . ?
O22 Dy1 Dy2 141.31(7) . . ?
O2 Dy1 Dy2 129.91(8) . . ?
N21 Dy1 Dy2 93.89(7) . . ?
N11 Dy1 Dy2 91.52(6) . . ?
O1 Dy1 Dy2 98.90(6) . . ?
O31 Dy2 O11 74.51(9) . . ?
O31 Dy2 O21 69.12(9) . . ?
O11 Dy2 O21 70.63(9) . . ?
O31 Dy2 O32 138.82(10) . . ?
O11 Dy2 O32 97.01(9) . . ?
O21 Dy2 O32 146.84(10) . . ?
O31 Dy2 O5 93.69(10) . . ?
O11 Dy2 O5 152.93(11) . . ?
O21 Dy2 O5 128.47(10) . . ?
O32 Dy2 O5 75.68(10) . . ?
O31 Dy2 O8 144.33(10) . . ?
O11 Dy2 O8 127.41(10) . . ?
O21 Dy2 O8 90.63(9) . . ?
O32 Dy2 O8 72.28(10) . . ?
O5 Dy2 O8 75.86(11) . . ?
O31 Dy2 N31 73.27(10) . . ?
O11 Dy2 N31 79.82(10) . . ?
O21 Dy2 N31 136.91(9) . . ?
O32 Dy2 N31 65.56(11) . . ?
O5 Dy2 N31 73.41(11) . . ?
O8 Dy2 N31 132.46(10) . . ?
O31 Dy2 O4 78.30(10) . . ?
O11 Dy2 O4 144.25(8) . . ?
O21 Dy2 O4 78.28(9) . . ?
O32 Dy2 O4 118.74(9) . . ?
O5 Dy2 O4 50.35(9) . . ?
O8 Dy2 O4 68.74(10) . . ?
N31 Dy2 O4 113.93(11) . . ?
O31 Dy2 O7 139.83(8) . . ?
O11 Dy2 O7 77.04(9) . . ?
O21 Dy2 O7 75.04(9) . . ?
O32 Dy2 O7 72.17(10) . . ?
O5 Dy2 O7 123.29(11) . . ?
O8 Dy2 O7 50.46(10) . . ?
N31 Dy2 O7 128.24(11) . . ?
O4 Dy2 O7 111.85(10) . . ?
O31 Dy2 N2 87.75(9) . . ?
O11 Dy2 N2 162.25(9) . . ?
O21 Dy2 N2 103.82(10) . . ?
O32 Dy2 N2 96.08(10) . . ?
O5 Dy2 N2 24.98(9) . . ?
O8 Dy2 N2 68.32(10) . . ?
N31 Dy2 N2 94.83(11) . . ?
O4 Dy2 N2 25.54(9) . . ?
O7 Dy2 N2 118.56(10) . . ?
O31 Dy2 N3 149.88(9) . . ?
O11 Dy2 N3 102.01(11) . . ?
O21 Dy2 N3 81.41(9) . . ?
O32 Dy2 N3 71.00(10) . . ?
O5 Dy2 N3 100.10(12) . . ?
O8 Dy2 N3 25.42(10) . . ?
N31 Dy2 N3 136.36(10) . . ?
O4 Dy2 N3 90.09(11) . . ?
O7 Dy2 N3 25.06(10) . . ?
N2 Dy2 N3 93.56(11) . . ?
O31 Dy2 Dy1 42.94(6) . . ?
O11 Dy2 Dy1 42.20(6) . . ?
O21 Dy2 Dy1 42.12(6) . . ?
O32 Dy2 Dy1 138.80(7) . . ?
O5 Dy2 Dy1 135.93(8) . . ?
O8 Dy2 Dy1 131.68(7) . . ?
N31 Dy2 Dy1 95.26(7) . . ?
O4 Dy2 Dy1 102.24(6) . . ?
O7 Dy2 Dy1 97.50(6) . . ?
N2 Dy2 Dy1 122.67(6) . . ?
N3 Dy2 Dy1 115.45(7) . . ?
N1 O1 Dy1 93.7(2) . . ?
N1 O2 Dy1 101.5(2) . . ?
N2 O4 Dy2 93.4(2) . . ?
N2 O5 Dy2 98.9(2) . . ?
N3 O7 Dy2 94.4(2) . . ?
N3 O8 Dy2 99.1(2) . . ?
C11 O11 Dy2 126.5(2) . . ?
C11 O11 Dy1 133.5(2) . . ?
Dy2 O11 Dy1 95.64(10) . . ?
C18 O12 Dy1 123.3(2) . . ?
C21 O21 Dy1 132.8(2) . . ?
C21 O21 Dy2 127.4(2) . . ?
Dy1 O21 Dy2 95.63(9) . . ?
C28 O22 Dy1 120.2(3) . . ?
C31 O31 Dy2 130.4(2) . . ?
C31 O31 Dy1 130.8(2) . . ?
Dy2 O31 Dy1 95.75(10) . . ?
C38 O32 Dy2 121.8(2) . . ?
O3 N1 O2 120.2(4) . . ?
O3 N1 O1 123.9(4) . . ?
O2 N1 O1 115.9(4) . . ?
O6 N2 O5 121.6(3) . . ?
O6 N2 O4 121.8(4) . . ?
O5 N2 O4 116.6(3) . . ?
O6 N2 Dy2 171.4(3) . . ?
O5 N2 Dy2 56.13(19) . . ?
O4 N2 Dy2 61.1(2) . . ?
O9 N3 O7 123.0(4) . . ?
O9 N3 O8 121.0(4) . . ?
O7 N3 O8 116.0(3) . . ?
O9 N3 Dy2 175.2(3) . . ?
O7 N3 Dy2 60.5(2) . . ?
O8 N3 Dy2 55.49(19) . . ?
C16 N11 C17 115.5(4) . . ?
C16 N11 Dy1 130.3(3) . . ?
C17 N11 Dy1 114.2(3) . . ?
C26 N21 C27 117.6(4) . . ?
C26 N21 Dy1 129.4(3) . . ?
C27 N21 Dy1 112.9(3) . . ?
C36 N31 C37 117.3(4) . . ?
C36 N31 Dy2 127.3(3) . . ?
C37 N31 Dy2 115.0(3) . . ?
C15 C10 C11 118.8(5) . . ?
C15 C10 C16 117.0(4) . . ?
C11 C10 C16 124.1(4) . . ?
O11 C11 C12 119.7(4) . . ?
O11 C11 C10 121.5(4) . . ?
C12 C11 C10 118.7(4) . . ?
C13 C12 C11 121.4(5) . . ?
C12 C13 C14 120.4(5) . . ?
C13 C14 C15 118.8(5) . . ?
C14 C15 C10 121.8(5) . . ?
N11 C16 C10 126.2(4) . . ?
C18 C17 N11 110.4(4) . . ?
O12 C18 C17 106.4(3) . . ?
O12 C18 C19 111.8(4) . . ?
C17 C18 C19 112.2(4) . . ?
C21 C20 C25 118.1(4) . . ?
C21 C20 C26 123.7(4) . . ?
C25 C20 C26 118.1(4) . . ?
O21 C21 C20 122.2(4) . . ?
O21 C21 C22 119.6(4) . . ?
C20 C21 C22 118.1(4) . . ?
C23 C22 C21 121.2(4) . . ?
C22 C23 C24 120.5(5) . . ?
C25 C24 C23 118.8(5) . . ?
C24 C25 C20 123.1(5) . . ?
N21 C26 C20 126.9(4) . . ?
C28 C27 N21 111.2(5) . . ?
C27 C28 O22 110.0(4) . . ?
C27 C28 C29 117.0(5) . . ?
O22 C28 C29 108.9(5) . . ?
C35 C30 C31 119.4(4) . . ?
C35 C30 C36 116.2(4) . . ?
C31 C30 C36 124.4(4) . . ?
O31 C31 C32 119.8(4) . . ?
O31 C31 C30 121.8(4) . . ?
C32 C31 C30 118.3(4) . . ?
C33 C32 C31 121.4(4) . . ?
C32 C33 C34 120.2(5) . . ?
C35 C34 C33 119.6(5) . . ?
C34 C35 C30 120.9(5) . . ?
N31 C36 C30 126.8(4) . . ?
C38 C37 N31 110.6(4) . . ?
O32 C38 C37 107.2(3) . . ?
O32 C38 C39 109.2(4) . . ?
C37 C38 C39 113.5(4) . . ?
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 O21 2.329(2) . ?
Dy1 O11 2.332(2) . ?
Dy1 O31 2.366(2) . ?
Dy1 O12 2.404(3) . ?
Dy1 O22 2.436(3) . ?
Dy1 O2 2.477(3) . ?
Dy1 N21 2.488(4) . ?
Dy1 N11 2.538(3) . ?
Dy1 O1 2.634(3) . ?
Dy1 Dy2 3.4552(2) . ?
Dy2 O31 2.293(2) . ?
Dy2 O11 2.330(2) . ?
Dy2 O21 2.334(2) . ?
Dy2 O32 2.436(3) . ?
Dy2 O5 2.447(3) . ?
Dy2 O8 2.456(3) . ?
Dy2 N31 2.480(3) . ?
Dy2 O4 2.553(3) . ?
Dy2 O7 2.570(3) . ?
Dy2 N2 2.912(4) . ?
Dy2 N3 2.943(4) . ?
O1 N1 1.251(4) . ?
O2 N1 1.248(4) . ?
O3 N1 1.221(4) . ?
O4 N2 1.258(4) . ?
O5 N2 1.245(4) . ?
O6 N2 1.219(4) . ?
O7 N3 1.250(4) . ?
O8 N3 1.280(5) . ?
O9 N3 1.221(4) . ?
O11 C11 1.330(5) . ?
O12 C18 1.450(5) . ?
O21 C21 1.337(4) . ?
O22 C28 1.462(6) . ?
O31 C31 1.337(5) . ?
O32 C38 1.458(5) . ?
N11 C16 1.262(6) . ?
N11 C17 1.488(5) . ?
N21 C26 1.269(6) . ?
N21 C27 1.468(6) . ?
N31 C36 1.263(6) . ?
N31 C37 1.472(5) . ?
C10 C15 1.389(6) . ?
C10 C11 1.409(6) . ?
C10 C16 1.458(7) . ?
C11 C12 1.389(6) . ?
C12 C13 1.377(6) . ?
C13 C14 1.381(8) . ?
C14 C15 1.388(7) . ?
C17 C18 1.484(6) . ?
C18 C19 1.502(6) . ?
C20 C21 1.403(6) . ?
C20 C25 1.404(6) . ?
C20 C26 1.454(6) . ?
C21 C22 1.403(6) . ?
C22 C23 1.374(6) . ?
C23 C24 1.378(7) . ?
C24 C25 1.346(7) . ?
C27 C28 1.386(7) . ?
C28 C29 1.526(7) . ?
C30 C35 1.396(6) . ?
C30 C31 1.403(5) . ?
C30 C36 1.463(6) . ?
C31 C32 1.396(6) . ?
C32 C33 1.362(6) . ?
C33 C34 1.387(7) . ?
C34 C35 1.368(7) . ?
C37 C38 1.462(6) . ?
C38 C39 1.526(6) . ?
O41 C41 1.440(12) . ?
O51 C51 1.28(6) . ?
O52 C52 1.38(6) . ?
