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#$Date: 2025-10-16 02:20:31 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/10/7251008.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_7251008
loop_
_publ_author_name
'Douib, Haiet'
'Lefeuvre, Bertrand'
'Flores Gonzalez, Jessica'
'Dorcet, Vincent'
'Pointillart, Fabrice'
_publ_section_title
;
 Versatility of the Methyl-Bipyrimidine-N-oxide Ligand for the Design of
 Lanthanide Single-Molecule Magnets
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00831J
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H22 Dy2 F36 N8 O14, C15 H7 Dy F18 O8'
_chemical_formula_sum            'C63 H29 Dy3 F54 N8 O22'
_chemical_formula_weight         2763.44
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.797(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.636(4)
_cell_length_b                   15.445(2)
_cell_length_c                   27.323(4)
_cell_measurement_reflns_used    4961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.2054
_cell_measurement_theta_min      2.3306
_cell_measurement_wavelength     0.710730
_cell_volume                     8997(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      -0.0237519
_diffrn_orient_matrix_UB_12      0.0413058
_diffrn_orient_matrix_UB_13      0.0180312
_diffrn_orient_matrix_UB_21      0.0323998
_diffrn_orient_matrix_UB_22      0.0455034
_diffrn_orient_matrix_UB_23      -0.0018535
_diffrn_orient_matrix_UB_31      -0.0242081
_diffrn_orient_matrix_UB_32      0.0203738
_diffrn_orient_matrix_UB_33      -0.0324170
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            10141
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.109
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_description       prism
_exptl_crystal_F_000             5292
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.413
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.207
_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     678
_refine_ls_number_reflns         10141
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0749P)²+151.6387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                6960
_reflns_number_total             10141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00831j2.cif
_cod_data_source_block           SL16
_cod_original_cell_volume        8998(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251008
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 0.26010(2) 0.63270(3) 0.54031(2) 0.01870(12) Uani 1 1 d . . . . .
O1 O 0.1888(3) 0.5577(4) 0.4791(2) 0.0246(14) Uani 1 1 d . . . . .
O2 O 0.3128(3) 0.5904(4) 0.4743(2) 0.0272(14) Uani 1 1 d . . . . .
O3 O 0.3658(3) 0.6136(4) 0.5753(2) 0.0263(14) Uani 1 1 d . . . . .
O4 O 0.2738(3) 0.4838(4) 0.5506(2) 0.0278(14) Uani 1 1 d . . . . .
O5 O 0.1646(3) 0.6233(4) 0.5682(2) 0.0246(13) Uani 1 1 d . . . . .
O6 O 0.2744(3) 0.5905(4) 0.6302(2) 0.0277(14) Uani 1 1 d . . . . .
O9 O 0.3069(2) 0.7585(3) 0.5076(2) 0.0171(12) Uani 1 1 d . . . . .
N1 N 0.2825(3) 0.7650(4) 0.6013(3) 0.0217(16) Uani 1 1 d . . . . .
N2 N 0.3496(4) 0.8763(5) 0.6409(3) 0.0252(17) Uani 1 1 d . . . . .
N3 N 0.4421(3) 0.8180(5) 0.5946(3) 0.0272(17) Uani 1 1 d . . . . .
N4 N 0.3671(3) 0.7716(4) 0.5279(3) 0.0199(15) Uani 1 1 d . . . . .
C1 C 0.1413(5) 0.4340(6) 0.4392(4) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.1977(4) 0.4953(6) 0.4526(3) 0.0237(19) Uani 1 1 d . . . . .
C3 C 0.2513(5) 0.4738(6) 0.4342(3) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.251926 0.424335 0.413640 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3056(5) 0.5265(6) 0.4463(4) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.3617(5) 0.5035(5) 0.4240(3) 0.044(3) Uani 1 1 d D . . . .
C6 C 0.4608(5) 0.5721(7) 0.6214(5) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.3960(5) 0.5497(6) 0.5932(4) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.3785(5) 0.4619(6) 0.5910(4) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.407884 0.419517 0.605358 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3189(5) 0.4359(6) 0.5681(4) 0.032(2) Uani 1 1 d . . . . .
C10 C 0.3072(6) 0.3390(7) 0.5637(5) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.0743(5) 0.5500(8) 0.5798(4) 0.041(3) Uani 1 1 d . . . . .
C12 C 0.1449(5) 0.5678(6) 0.5956(4) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.1778(5) 0.5252(6) 0.6364(4) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.157288 0.484801 0.654395 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2416(5) 0.5423(6) 0.6507(4) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.2754(6) 0.4943(8) 0.6963(4) 0.047(3) Uani 1 1 d . . . . .
F1 F 0.0874(3) 0.4783(4) 0.4357(2) 0.0416(15) Uani 1 1 d . . . . .
F2 F 0.1397(3) 0.3937(4) 0.3963(3) 0.0534(18) Uani 1 1 d . . . . .
F3 F 0.1424(3) 0.3760(4) 0.4748(3) 0.063(2) Uani 1 1 d . . . . .
F4 F 0.3518(5) 0.4464(8) 0.3867(4) 0.081(2) Uani 0.690(12) 1 d D . P A 1
F5 F 0.3865(6) 0.5739(7) 0.4060(5) 0.081(2) Uani 0.690(12) 1 d D . P A 1
F6 F 0.4068(5) 0.4708(9) 0.4587(4) 0.081(2) Uani 0.690(12) 1 d D . P A 1
F4B F 0.3660(12) 0.4186(8) 0.4136(10) 0.081(2) Uani 0.310(12) 1 d D . P A 2
F5B F 0.3632(12) 0.5451(15) 0.3811(7) 0.081(2) Uani 0.310(12) 1 d D . P A 2
F6B F 0.4162(8) 0.5231(17) 0.4537(8) 0.081(2) Uani 0.310(12) 1 d D . P A 2
F7 F 0.4932(4) 0.5092(5) 0.6444(4) 0.102(4) Uani 1 1 d . . . . .
F8 F 0.4964(3) 0.6069(5) 0.5916(4) 0.079(3) Uani 1 1 d . . . . .
F9 F 0.4575(4) 0.6336(6) 0.6556(3) 0.084(3) Uani 1 1 d . . . . .
F10 F 0.3443(4) 0.2922(4) 0.5951(4) 0.095(4) Uani 1 1 d . . . . .
F11 F 0.3087(5) 0.3132(5) 0.5186(3) 0.094(3) Uani 1 1 d . . . . .
F12 F 0.2481(4) 0.3204(5) 0.5712(4) 0.090(3) Uani 1 1 d . . . . .
F13 F 0.0592(3) 0.5362(7) 0.5328(3) 0.085(3) Uani 1 1 d . . . . .
F14 F 0.0407(3) 0.6189(5) 0.5895(3) 0.073(2) Uani 1 1 d . . . . .
F15 F 0.0552(3) 0.4845(5) 0.6042(3) 0.076(3) Uani 1 1 d . . . . .
F16 F 0.2386(4) 0.4723(5) 0.7285(3) 0.070(2) Uani 1 1 d . . . . .
F17 F 0.2978(5) 0.4184(5) 0.6816(3) 0.087(3) Uani 1 1 d . . . . .
F18 F 0.3226(4) 0.5357(6) 0.7206(3) 0.076(3) Uani 1 1 d . . . . .
C16 C 0.2432(4) 0.7814(6) 0.6322(3) 0.026(2) Uani 1 1 d . . . . .
H16 H 0.206087 0.747573 0.629661 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2533(5) 0.8461(6) 0.6685(4) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.224007 0.857801 0.689904 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3096(5) 0.8927(6) 0.6713(3) 0.028(2) Uani 1 1 d . . . . .
H18 H 0.319042 0.937028 0.695508 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3340(4) 0.8139(5) 0.6068(3) 0.0190(18) Uani 1 1 d . . . . .
C20 C 0.3823(4) 0.8007(5) 0.5751(3) 0.0204(18) Uani 1 1 d . . . . .
C21 C 0.4858(4) 0.7996(6) 0.5678(4) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.528127 0.813075 0.581353 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4739(4) 0.7619(6) 0.5211(4) 0.030(2) Uani 1 1 d . . . . .
C23 C 0.4118(4) 0.7502(6) 0.5007(3) 0.0218(18) Uani 1 1 d . . . . .
H23 H 0.400344 0.727425 0.468124 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5246(4) 0.7354(7) 0.4934(4) 0.040(3) Uani 1 1 d . . . . .
H24A H 0.549720 0.689146 0.511596 0.060 Uiso 1 1 calc R U . . .
H24B H 0.551606 0.785215 0.489960 0.060 Uiso 1 1 calc R U . . .
H24C H 0.505867 0.714321 0.460332 0.060 Uiso 1 1 calc R U . . .
Dy2 Dy 0.500000 0.01825(4) 0.750000 0.02282(16) Uani 1 2 d DS T P . .
O31 O 0.6057(3) 0.0690(4) 0.7616(3) 0.0340(16) Uani 1 1 d . . . . .
O32 O 0.5032(4) 0.1355(5) 0.6970(2) 0.0394(18) Uani 1 1 d . . . . .
O33 O 0.4398(3) -0.1026(4) 0.7633(3) 0.0375(17) Uani 1 1 d . . . . .
O34 O 0.4609(3) -0.0217(4) 0.6686(2) 0.0324(15) Uani 1 1 d D . . . .
H34A H 0.466(4) 0.010(4) 0.6424(12) 0.039 Uiso 1 1 d D U . . .
H34B H 0.433(4) -0.063(5) 0.6603(16) 0.039 Uiso 1 1 d D U . . .
C31 C 0.6938(6) 0.1587(8) 0.7792(5) 0.046(3) Uani 1 1 d . . . . .
C32 C 0.6272(5) 0.1421(7) 0.7548(4) 0.040(3) Uani 1 1 d . . . . .
C33 C 0.5971(6) 0.2094(7) 0.7267(5) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.617689 0.263751 0.726683 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5394(5) 0.1999(7) 0.6994(4) 0.041(3) Uani 1 1 d . . . . .
C35 C 0.5120(5) 0.2749(8) 0.6671(4) 0.071(4) Uani 1 1 d D U . . .
C36 C 0.4014(6) -0.2338(6) 0.7824(4) 0.073(5) Uani 1 1 d D . . . .
C37 C 0.4502(5) -0.1828(7) 0.7640(4) 0.041(3) Uani 1 1 d . . . . .
C38 C 0.500000 -0.2256(9) 0.750000 0.052(5) Uani 1 2 d S T P . .
H38 H 0.500001 -0.287089 0.749999 0.062 Uiso 1 2 calc R U P . .
F31 F 0.7319(3) 0.1703(6) 0.7450(3) 0.076(2) Uani 1 1 d . . . . .
F32 F 0.6989(4) 0.2289(6) 0.8065(4) 0.105(4) Uani 1 1 d . . . . .
F33 F 0.7189(3) 0.0957(5) 0.8088(3) 0.060(2) Uani 1 1 d . . . . .
F34 F 0.4941(7) 0.3398(8) 0.6920(4) 0.092(3) Uani 0.674(11) 1 d D . P B 1
F35 F 0.5515(6) 0.3078(8) 0.6395(5) 0.092(3) Uani 0.674(11) 1 d D . P B 1
F36 F 0.4623(6) 0.2538(7) 0.6333(5) 0.092(3) Uani 0.674(11) 1 d D . P B 1
F34B F 0.4901(12) 0.2706(15) 0.6189(5) 0.092(3) Uani 0.326(11) 1 d D . P B 2
F35B F 0.4612(10) 0.3024(16) 0.6858(9) 0.092(3) Uani 0.326(11) 1 d D . P B 2
F36B F 0.5481(10) 0.3456(12) 0.6724(9) 0.092(3) Uani 0.326(11) 1 d D . P B 2
F37 F 0.3429(5) -0.2187(9) 0.7616(5) 0.102(4) Uani 0.639(9) 1 d D . P C 1
F38 F 0.4094(6) -0.3202(7) 0.7819(5) 0.102(4) Uani 0.639(9) 1 d D . P C 1
F39 F 0.4025(6) -0.2176(9) 0.8316(5) 0.102(4) Uani 0.639(9) 1 d D . P C 1
F37B F 0.3530(8) -0.1875(12) 0.7939(9) 0.102(4) Uani 0.361(9) 1 d D . P C 2
F38B F 0.3723(10) -0.2826(13) 0.7435(6) 0.102(4) Uani 0.361(9) 1 d D . P C 2
F39B F 0.4153(10) -0.2911(13) 0.8191(7) 0.102(4) Uani 0.361(9) 1 d D . 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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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
O5 Dy1 O4 90.0(2) . . ?
O5 Dy1 O3 135.9(2) . . ?
O4 Dy1 O3 74.4(2) . . ?
O5 Dy1 O1 72.2(2) . . ?
O4 Dy1 O1 70.0(2) . . ?
O3 Dy1 O1 134.3(2) . . ?
O5 Dy1 O2 142.9(2) . . ?
O4 Dy1 O2 75.7(2) . . ?
O3 Dy1 O2 73.4(2) . . ?
O1 Dy1 O2 70.8(2) . . ?
O5 Dy1 O9 128.26(19) . . ?
O4 Dy1 O9 141.4(2) . . ?
O3 Dy1 O9 79.16(19) . . ?
O1 Dy1 O9 113.10(19) . . ?
O2 Dy1 O9 70.0(2) . . ?
O5 Dy1 O9 75.0(2) . 7_566 ?
O4 Dy1 O9 142.54(19) . 7_566 ?
O3 Dy1 O9 138.82(19) . 7_566 ?
O1 Dy1 O9 72.76(19) . 7_566 ?
O2 Dy1 O9 95.7(2) . 7_566 ?
O9 Dy1 O9 60.0(2) . 7_566 ?
O5 Dy1 O6 68.4(2) . . ?
O4 Dy1 O6 68.5(2) . . ?
O3 Dy1 O6 67.6(2) . . ?
O1 Dy1 O6 121.4(2) . . ?
O2 Dy1 O6 132.4(2) . . ?
O9 Dy1 O6 125.27(18) . . ?
O9 Dy1 O6 131.7(2) 7_566 . ?
O5 Dy1 N1 85.3(2) . . ?
O4 Dy1 N1 133.2(2) . . ?
O3 Dy1 N1 77.1(2) . . ?
O1 Dy1 N1 148.5(2) . . ?
O2 Dy1 N1 129.2(2) . . ?
O9 Dy1 N1 64.4(2) . . ?
O9 Dy1 N1 80.44(19) 7_566 . ?
O6 Dy1 N1 66.6(2) . . ?
C2 O1 Dy1 130.0(6) . . ?
C4 O2 Dy1 131.1(6) . . ?
C7 O3 Dy1 132.4(6) . . ?
C9 O4 Dy1 134.7(6) . . ?
C12 O5 Dy1 130.3(6) . . ?
C14 O6 Dy1 128.2(6) . . ?
N4 O9 Dy1 113.9(4) . . ?
N4 O9 Dy1 124.2(4) . 7_566 ?
Dy1 O9 Dy1 120.0(2) . 7_566 ?
C16 N1 C19 115.7(7) . . ?
C16 N1 Dy1 119.1(6) . . ?
C19 N1 Dy1 125.0(6) . . ?
C18 N2 C19 117.3(8) . . ?
C21 N3 C20 118.1(8) . . ?
O9 N4 C20 120.4(7) . . ?
O9 N4 C23 117.9(7) . . ?
C20 N4 C23 121.6(7) . . ?
F3 C1 F2 109.2(8) . . ?
F3 C1 F1 107.8(10) . . ?
F2 C1 F1 106.5(8) . . ?
F3 C1 C2 109.1(8) . . ?
F2 C1 C2 113.7(9) . . ?
F1 C1 C2 110.3(7) . . ?
O1 C2 C3 128.5(9) . . ?
O1 C2 C1 115.0(9) . . ?
C3 C2 C1 116.5(8) . . ?
C2 C3 C4 119.3(8) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
O2 C4 C3 127.7(9) . . ?
O2 C4 C5 114.5(8) . . ?
C3 C4 C5 117.8(8) . . ?
F4 C5 F6 107.0(8) . . ?
F4 C5 F5 106.2(8) . . ?
F6 C5 F5 106.1(8) . . ?
F5B C5 F6B 105.6(9) . . ?
F5B C5 F4B 105.6(9) . . ?
F6B C5 F4B 105.1(9) . . ?
F4 C5 C4 115.7(9) . . ?
F6 C5 C4 110.3(9) . . ?
F5 C5 C4 111.2(9) . . ?
F5B C5 C4 112.7(13) . . ?
F6B C5 C4 113.0(12) . . ?
F4B C5 C4 114.0(13) . . ?
F7 C6 F8 106.2(10) . . ?
F7 C6 F9 106.3(11) . . ?
F8 C6 F9 104.2(10) . . ?
F7 C6 C7 116.8(9) . . ?
F8 C6 C7 111.3(10) . . ?
F9 C6 C7 111.2(9) . . ?
O3 C7 C8 129.2(9) . . ?
O3 C7 C6 113.4(8) . . ?
C8 C7 C6 117.4(8) . . ?
C9 C8 C7 121.3(9) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
O4 C9 C8 127.1(9) . . ?
O4 C9 C10 116.3(9) . . ?
C8 C9 C10 116.7(9) . . ?
F10 C10 F11 110.2(12) . . ?
F10 C10 F12 105.9(11) . . ?
F11 C10 F12 104.7(11) . . ?
F10 C10 C9 115.0(10) . . ?
F11 C10 C9 110.3(11) . . ?
F12 C10 C9 110.1(10) . . ?
F13 C11 F15 109.2(10) . . ?
F13 C11 F14 105.8(10) . . ?
F15 C11 F14 106.4(9) . . ?
F13 C11 C12 112.4(9) . . ?
F15 C11 C12 112.2(9) . . ?
F14 C11 C12 110.4(9) . . ?
O5 C12 C13 128.6(10) . . ?
O5 C12 C11 112.0(8) . . ?
C13 C12 C11 119.4(9) . . ?
C12 C13 C14 119.0(9) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
O6 C14 C13 127.5(9) . . ?
O6 C14 C15 115.6(9) . . ?
C13 C14 C15 116.8(9) . . ?
F18 C15 F16 107.4(10) . . ?
F18 C15 F17 106.9(11) . . ?
F16 C15 F17 105.1(9) . . ?
F18 C15 C14 114.0(9) . . ?
F16 C15 C14 113.9(10) . . ?
F17 C15 C14 108.9(9) . . ?
N1 C16 C17 123.4(9) . . ?
N1 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 115.7(9) . . ?
C16 C17 H17 122.1 . . ?
C18 C17 H17 122.1 . . ?
N2 C18 C17 121.5(8) . . ?
N2 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N1 C19 N2 126.3(8) . . ?
N1 C19 C20 120.9(7) . . ?
N2 C19 C20 112.8(7) . . ?
N3 C20 N4 120.4(8) . . ?
N3 C20 C19 118.0(8) . . ?
N4 C20 C19 121.6(7) . . ?
N3 C21 C22 124.1(8) . . ?
N3 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C23 C22 C21 116.4(9) . . ?
C23 C22 C24 120.6(9) . . ?
C21 C22 C24 123.0(8) . . ?
N4 C23 C22 118.9(8) . . ?
N4 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O34 Dy2 O34 149.2(3) 2_656 . ?
O34 Dy2 O32 139.2(2) 2_656 . ?
O34 Dy2 O32 69.9(2) . . ?
O34 Dy2 O32 69.9(2) 2_656 2_656 ?
O34 Dy2 O32 139.2(2) . 2_656 ?
O32 Dy2 O32 77.8(4) . 2_656 ?
O34 Dy2 O33 79.3(2) 2_656 2_656 ?
O34 Dy2 O33 76.2(2) . 2_656 ?
O32 Dy2 O33 116.7(3) . 2_656 ?
O32 Dy2 O33 142.5(2) 2_656 2_656 ?
O34 Dy2 O33 76.2(3) 2_656 . ?
O34 Dy2 O33 79.3(2) . . ?
O32 Dy2 O33 142.5(2) . . ?
O32 Dy2 O33 116.7(3) 2_656 . ?
O33 Dy2 O33 74.1(4) 2_656 . ?
O34 Dy2 O31 77.0(2) 2_656 . ?
O34 Dy2 O31 113.5(2) . . ?
O32 Dy2 O31 72.4(2) . . ?
O32 Dy2 O31 77.9(3) 2_656 . ?
O33 Dy2 O31 74.7(2) 2_656 . ?
O33 Dy2 O31 141.9(2) . . ?
O34 Dy2 O31 113.5(2) 2_656 2_656 ?
O34 Dy2 O31 77.0(2) . 2_656 ?
O32 Dy2 O31 77.9(3) . 2_656 ?
O32 Dy2 O31 72.4(2) 2_656 2_656 ?
O33 Dy2 O31 141.9(2) 2_656 2_656 ?
O33 Dy2 O31 74.7(2) . 2_656 ?
O31 Dy2 O31 141.7(3) . 2_656 ?
C32 O31 Dy2 130.6(7) . . ?
C34 O32 Dy2 131.7(6) . . ?
C37 O33 Dy2 133.2(7) . . ?
Dy2 O34 H34A 124(3) . . ?
Dy2 O34 H34B 124(3) . . ?
H34A O34 H34B 111(5) . . ?
F32 C31 F33 106.0(10) . . ?
F32 C31 F31 106.4(11) . . ?
F33 C31 F31 106.4(10) . . ?
F32 C31 C32 112.0(11) . . ?
F33 C31 C32 114.1(10) . . ?
F31 C31 C32 111.5(10) . . ?
O31 C32 C33 127.5(10) . . ?
O31 C32 C31 116.3(10) . . ?
C33 C32 C31 116.2(10) . . ?
C34 C33 C32 121.8(10) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
O32 C34 C33 128.5(10) . . ?
O32 C34 C35 113.2(9) . . ?
C33 C34 C35 118.2(10) . . ?
F34 C35 F35 106.1(9) . . ?
F34 C35 F36 105.8(9) . . ?
F35 C35 F36 102.8(8) . . ?
F34B C35 F36B 104.7(10) . . ?
F34B C35 F35B 102.4(10) . . ?
F36B C35 F35B 101.5(10) . . ?
F34 C35 C34 113.8(10) . . ?
F34B C35 C34 125.5(14) . . ?
F35 C35 C34 113.3(11) . . ?
F36 C35 C34 114.0(10) . . ?
F36B C35 C34 113.4(12) . . ?
F35B C35 C34 106.4(13) . . ?
F37 C36 F38 106.7(9) . . ?
F39B C36 F37B 105.2(11) . . ?
F37 C36 F39 104.3(10) . . ?
F38 C36 F39 102.2(9) . . ?
F39B C36 F38B 103.6(10) . . ?
F37B C36 F38B 101.6(10) . . ?
F37 C36 C37 116.7(10) . . ?
F39B C36 C37 122.0(13) . . ?
F38 C36 C37 115.2(12) . . ?
F37B C36 C37 115.2(13) . . ?
F39 C36 C37 110.3(10) . . ?
F38B C36 C37 106.9(14) . . ?
O33 C37 C38 128.1(11) . . ?
O33 C37 C36 113.2(10) . . ?
C38 C37 C36 118.7(10) . . ?
C37 C38 C37 122.4(14) 2_656 . ?
C37 C38 H38 118.8 2_656 . ?
C37 C38 H38 118.8 . . ?
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 O5 2.325(6) . ?
Dy1 O4 2.330(6) . ?
Dy1 O3 2.342(6) . ?
Dy1 O1 2.376(6) . ?
Dy1 O2 2.383(6) . ?
Dy1 O9 2.429(5) . ?
Dy1 O9 2.449(5) 7_566 ?
Dy1 O6 2.509(6) . ?
Dy1 N1 2.628(7) . ?
O1 C2 1.239(11) . ?
O2 C4 1.242(11) . ?
O3 C7 1.238(11) . ?
O4 C9 1.254(11) . ?
O5 C12 1.259(11) . ?
O6 C14 1.229(12) . ?
O9 N4 1.342(8) . ?
N1 C16 1.322(12) . ?
N1 C19 1.335(11) . ?
N2 C18 1.322(12) . ?
N2 C19 1.342(11) . ?
N3 C21 1.323(13) . ?
N3 C20 1.339(11) . ?
N4 C20 1.351(11) . ?
N4 C23 1.357(11) . ?
C1 F3 1.319(12) . ?
C1 F2 1.323(12) . ?
C1 F1 1.342(12) . ?
C1 C2 1.538(13) . ?
C2 C3 1.382(13) . ?
C3 C4 1.420(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.491(15) . ?
C5 F4 1.337(9) . ?
C5 F6 1.339(9) . ?
C5 F5 1.342(9) . ?
C5 F5B 1.342(10) . ?
C5 F6B 1.346(10) . ?
C5 F4B 1.349(10) . ?
C6 F7 1.298(12) . ?
C6 F8 1.325(14) . ?
C6 F9 1.342(15) . ?
C6 C7 1.521(14) . ?
C7 C8 1.406(13) . ?
C8 C9 1.392(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.519(15) . ?
C10 F10 1.291(13) . ?
C10 F11 1.300(15) . ?
C10 F12 1.361(16) . ?
C11 F13 1.288(13) . ?
C11 F15 1.316(12) . ?
C11 F14 1.341(13) . ?
C11 C12 1.540(15) . ?
C12 C13 1.383(14) . ?
C13 C14 1.393(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.526(14) . ?
C15 F18 1.290(14) . ?
C15 F16 1.326(14) . ?
C15 F17 1.355(14) . ?
C16 C17 1.398(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.480(12) . ?
C21 C22 1.385(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(12) . ?
C22 C24 1.494(14) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Dy2 O34 2.324(6) 2_656 ?
Dy2 O34 2.324(6) . ?
Dy2 O32 2.327(7) . ?
Dy2 O32 2.327(7) 2_656 ?
Dy2 O33 2.338(7) 2_656 ?
Dy2 O33 2.338(7) . ?
Dy2 O31 2.387(6) . ?
Dy2 O31 2.387(6) 2_656 ?
O31 C32 1.247(12) . ?
O32 C34 1.262(12) . ?
O33 C37 1.259(12) . ?
O34 H34A 0.89(2) . ?
O34 H34B 0.88(2) . ?
C31 F32 1.310(14) . ?
C31 F33 1.323(14) . ?
C31 F31 1.358(14) . ?
C31 C32 1.503(15) . ?
C32 C33 1.388(16) . ?
C33 C34 1.348(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.515(17) . ?
C35 F34 1.308(9) . ?
C35 F34B 1.322(10) . ?
C35 F35 1.333(9) . ?
C35 F36 1.333(10) . ?
C35 F36B 1.335(10) . ?
C35 F35B 1.356(10) . ?
C36 F37 1.316(10) . ?
C36 F39B 1.333(11) . ?
C36 F38 1.346(10) . ?
C36 F37B 1.348(11) . ?
C36 F39 1.363(10) . ?
C36 F38B 1.367(11) . ?
C36 C37 1.474(18) . ?
C37 C38 1.371(14) . ?
C38 H38 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 O9 N4 C20 -72.2(8) . . . . ?
Dy1 O9 N4 C20 91.9(8) 7_566 . . . ?
Dy1 O9 N4 C23 104.1(7) . . . . ?
Dy1 O9 N4 C23 -91.8(7) 7_566 . . . ?
Dy1 O1 C2 C3 -31.3(14) . . . . ?
Dy1 O1 C2 C1 148.2(6) . . . . ?
F3 C1 C2 O1 -86.4(10) . . . . ?
F2 C1 C2 O1 151.5(8) . . . . ?
F1 C1 C2 O1 31.9(11) . . . . ?
F3 C1 C2 C3 93.3(11) . . . . ?
F2 C1 C2 C3 -28.8(12) . . . . ?
F1 C1 C2 C3 -148.4(9) . . . . ?
O1 C2 C3 C4 1.2(15) . . . . ?
C1 C2 C3 C4 -178.4(8) . . . . ?
Dy1 O2 C4 C3 22.4(15) . . . . ?
Dy1 O2 C4 C5 -156.7(6) . . . . ?
C2 C3 C4 O2 3.5(16) . . . . ?
C2 C3 C4 C5 -177.4(8) . . . . ?
O2 C4 C5 F4 -167.6(9) . . . . ?
C3 C4 C5 F4 13.2(13) . . . . ?
O2 C4 C5 F6 70.9(11) . . . . ?
C3 C4 C5 F6 -108.3(10) . . . . ?
O2 C4 C5 F5 -46.5(11) . . . . ?
C3 C4 C5 F5 134.4(10) . . . . ?
O2 C4 C5 F5B -88.5(15) . . . . ?
C3 C4 C5 F5B 92.3(15) . . . . ?
O2 C4 C5 F6B 31.1(16) . . . . ?
C3 C4 C5 F6B -148.0(15) . . . . ?
O2 C4 C5 F4B 151.1(14) . . . . ?
C3 C4 C5 F4B -28.1(16) . . . . ?
Dy1 O3 C7 C8 12.0(17) . . . . ?
Dy1 O3 C7 C6 -167.8(7) . . . . ?
F7 C6 C7 O3 174.8(11) . . . . ?
F8 C6 C7 O3 -63.1(13) . . . . ?
F9 C6 C7 O3 52.6(13) . . . . ?
F7 C6 C7 C8 -5.0(17) . . . . ?
F8 C6 C7 C8 117.2(11) . . . . ?
F9 C6 C7 C8 -127.2(11) . . . . ?
O3 C7 C8 C9 -3.0(19) . . . . ?
C6 C7 C8 C9 176.7(11) . . . . ?
Dy1 O4 C9 C8 4.2(17) . . . . ?
Dy1 O4 C9 C10 -175.6(8) . . . . ?
C7 C8 C9 O4 -5.4(18) . . . . ?
C7 C8 C9 C10 174.5(11) . . . . ?
O4 C9 C10 F10 -157.7(12) . . . . ?
C8 C9 C10 F10 22.4(18) . . . . ?
O4 C9 C10 F11 76.9(14) . . . . ?
C8 C9 C10 F11 -103.0(12) . . . . ?
O4 C9 C10 F12 -38.2(15) . . . . ?
C8 C9 C10 F12 141.9(11) . . . . ?
Dy1 O5 C12 C13 37.5(15) . . . . ?
Dy1 O5 C12 C11 -143.9(7) . . . . ?
F13 C11 C12 O5 48.4(13) . . . . ?
F15 C11 C12 O5 172.0(10) . . . . ?
F14 C11 C12 O5 -69.5(12) . . . . ?
F13 C11 C12 C13 -132.8(11) . . . . ?
F15 C11 C12 C13 -9.3(15) . . . . ?
F14 C11 C12 C13 109.3(11) . . . . ?
O5 C12 C13 C14 -0.9(17) . . . . ?
C11 C12 C13 C14 -179.4(10) . . . . ?
Dy1 O6 C14 C13 -27.2(15) . . . . ?
Dy1 O6 C14 C15 151.1(7) . . . . ?
C12 C13 C14 O6 -2.3(17) . . . . ?
C12 C13 C14 C15 179.3(10) . . . . ?
O6 C14 C15 F18 30.3(15) . . . . ?
C13 C14 C15 F18 -151.2(11) . . . . ?
O6 C14 C15 F16 154.0(10) . . . . ?
C13 C14 C15 F16 -27.5(15) . . . . ?
O6 C14 C15 F17 -89.0(12) . . . . ?
C13 C14 C15 F17 89.5(13) . . . . ?
C19 N1 C16 C17 0.6(13) . . . . ?
Dy1 N1 C16 C17 175.1(7) . . . . ?
N1 C16 C17 C18 -1.4(14) . . . . ?
C19 N2 C18 C17 0.8(13) . . . . ?
C16 C17 C18 N2 0.7(14) . . . . ?
C16 N1 C19 N2 1.1(12) . . . . ?
Dy1 N1 C19 N2 -173.1(6) . . . . ?
C16 N1 C19 C20 178.8(7) . . . . ?
Dy1 N1 C19 C20 4.7(10) . . . . ?
C18 N2 C19 N1 -1.7(13) . . . . ?
C18 N2 C19 C20 -179.7(7) . . . . ?
C21 N3 C20 N4 -5.0(12) . . . . ?
C21 N3 C20 C19 174.6(8) . . . . ?
O9 N4 C20 N3 -176.7(7) . . . . ?
C23 N4 C20 N3 7.2(12) . . . . ?
O9 N4 C20 C19 3.7(11) . . . . ?
C23 N4 C20 C19 -172.4(8) . . . . ?
N1 C19 C20 N3 -148.9(8) . . . . ?
N2 C19 C20 N3 29.1(11) . . . . ?
N1 C19 C20 N4 30.7(12) . . . . ?
N2 C19 C20 N4 -151.3(8) . . . . ?
C20 N3 C21 C22 -1.4(14) . . . . ?
N3 C21 C22 C23 5.5(15) . . . . ?
N3 C21 C22 C24 -174.9(9) . . . . ?
O9 N4 C23 C22 -179.0(8) . . . . ?
C20 N4 C23 C22 -2.8(12) . . . . ?
C21 C22 C23 N4 -3.2(13) . . . . ?
C24 C22 C23 N4 177.2(8) . . . . ?
Dy2 O31 C32 C33 -18.1(18) . . . . ?
Dy2 O31 C32 C31 163.1(7) . . . . ?
F32 C31 C32 O31 -126.6(12) . . . . ?
F33 C31 C32 O31 -6.3(16) . . . . ?
F31 C31 C32 O31 114.3(11) . . . . ?
F32 C31 C32 C33 54.5(16) . . . . ?
F33 C31 C32 C33 174.8(11) . . . . ?
F31 C31 C32 C33 -64.6(14) . . . . ?
O31 C32 C33 C34 -5(2) . . . . ?
C31 C32 C33 C34 173.9(12) . . . . ?
Dy2 O32 C34 C33 19(2) . . . . ?
Dy2 O32 C34 C35 -160.2(7) . . . . ?
C32 C33 C34 O32 5(2) . . . . ?
C32 C33 C34 C35 -175.9(11) . . . . ?
O32 C34 C35 F34 106.3(12) . . . . ?
C33 C34 C35 F34 -73.1(15) . . . . ?
O32 C34 C35 F34B -54.6(19) . . . . ?
C33 C34 C35 F34B 126.1(18) . . . . ?
O32 C34 C35 F35 -132.3(11) . . . . ?
C33 C34 C35 F35 48.3(15) . . . . ?
O32 C34 C35 F36 -15.2(14) . . . . ?
C33 C34 C35 F36 165.4(12) . . . . ?
O32 C34 C35 F36B 175.0(15) . . . . ?
C33 C34 C35 F36B -4.3(19) . . . . ?
O32 C34 C35 F35B 64.4(16) . . . . ?
C33 C34 C35 F35B -115.0(17) . . . . ?
Dy2 O33 C37 C38 -9.8(16) . . . . ?
Dy2 O33 C37 C36 170.2(6) . . . . ?
F37 C36 C37 O33 51.2(13) . . . . ?
F39B C36 C37 O33 -127.3(14) . . . . ?
F38 C36 C37 O33 177.4(9) . . . . ?
F37B C36 C37 O33 2.1(15) . . . . ?
F39 C36 C37 O33 -67.6(11) . . . . ?
F38B C36 C37 O33 114.1(13) . . . . ?
F37 C36 C37 C38 -128.8(10) . . . . ?
F39B C36 C37 C38 52.7(16) . . . . ?
F38 C36 C37 C38 -2.6(13) . . . . ?
F37B C36 C37 C38 -177.9(12) . . . . ?
F39 C36 C37 C38 112.4(10) . . . . ?
F38B C36 C37 C38 -65.9(13) . . . . ?
O33 C37 C38 C37 5.1(8) . . . 2_656 ?
C36 C37 C38 C37 -174.9(10) . . . 2_656 ?
