#------------------------------------------------------------------------------
#$Date: 2025-08-20 23:21:57 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301837 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316697.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_4316697
loop_
_publ_author_name
' Tomoka Yamaguchi '
'Jean-Pierre Costes'
'Yukana Kishima'
'Masaaki Kojima'
'Yukinari Sunatsuki'
'Nicolas Bréfuel'
'Jean-Pierre Tuchagues'
'Laure Vendier'
'Wolfgang Wernsdorfer'
_publ_contact_author             'Costes jean-Pierre'
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       jean-pierre.costes@lcc-toulouse.fr
_publ_section_title
;
 Face-Sharing Heterotrinuclear MII-LnIII-MII (M = Mn, Fe, Co, Zn; Ln = La,
 Gd, Tb, Dy) Complexes: Synthesis, Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9125
_journal_page_last               9135
_journal_paper_doi               10.1021/ic100460w
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C58 H60 Dy Fe2 N6 O12, C H4 O, Cl O4'
_chemical_formula_sum            'C59 H64 Cl Dy Fe2 N6 O17'
_chemical_formula_weight         1438.81
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6543(7)
_cell_length_b                   15.9364(8)
_cell_length_c                   24.0870(11)
_cell_measurement_reflns_used    6700
_cell_measurement_temperature    180
_cell_measurement_theta_max      32.1417
_cell_measurement_theta_min      2.8356
_cell_measurement_wavelength     0.71073
_cell_volume                     6009.1(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43978
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.059
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.12
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         11349
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                9506
_reflns_number_total             11349
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100460w_si_002_1.cif
_cod_data_source_block           10
_cod_database_code               4316697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5706(5) 0.8708(5) 0.7664(3) 0.0395(17) Uani 1 1 d . . .
H1A H 0.5576 0.8658 0.7271 0.047 Uiso 1 1 calc R . .
H1B H 0.5357 0.9159 0.7812 0.047 Uiso 1 1 calc R . .
C2 C 0.6169(5) 0.7219(5) 0.7855(3) 0.0434(18) Uani 1 1 d . . .
H2A H 0.5944 0.6658 0.7908 0.052 Uiso 1 1 calc R . .
H2B H 0.6347 0.7266 0.747 0.052 Uiso 1 1 calc R . .
C3 C 0.5315(4) 0.8004(5) 0.8579(3) 0.0391(17) Uani 1 1 d . . .
H3A H 0.4742 0.8218 0.8637 0.047 Uiso 1 1 calc R . .
H3B H 0.5357 0.747 0.877 0.047 Uiso 1 1 calc R . .
C4 C 0.5447(4) 0.7860(4) 0.7963(3) 0.0355(16) Uani 1 1 d . . .
C5 C 0.4600(5) 0.7562(6) 0.7687(3) 0.054(2) Uani 1 1 d . . .
H5A H 0.4353 0.712 0.7905 0.08 Uiso 1 1 calc R . .
H5B H 0.4718 0.7359 0.732 0.08 Uiso 1 1 calc R . .
H5C H 0.4208 0.8024 0.7666 0.08 Uiso 1 1 calc R . .
C6 C 1.2573(5) 1.0000(4) 0.9904(3) 0.0401(17) Uani 1 1 d . . .
H6A H 1.3148 0.9896 0.977 0.048 Uiso 1 1 calc R . .
H6B H 1.2518 0.9743 1.0267 0.048 Uiso 1 1 calc R . .
C7 C 1.1740(5) 1.1168(5) 1.0373(3) 0.0437(18) Uani 1 1 d . . .
H7A H 1.1972 1.112 1.0745 0.052 Uiso 1 1 calc R . .
H7B H 1.156 1.1744 1.0319 0.052 Uiso 1 1 calc R . .
C8 C 1.2240(4) 1.1346(4) 0.9388(3) 0.0365(16) Uani 1 1 d . . .
H8A H 1.2413 1.1931 0.9393 0.044 Uiso 1 1 calc R . .
H8B H 1.258 1.1062 0.9109 0.044 Uiso 1 1 calc R . .
C9 C 1.2430(4) 1.0956(4) 0.9956(3) 0.0309(15) Uani 1 1 d . . .
C10 C 1.3282(5) 1.1353(5) 1.0176(3) 0.0447(18) Uani 1 1 d . . .
H10A H 1.348 1.104 1.0491 0.067 Uiso 1 1 calc R . .
H10B H 1.318 1.1925 1.0284 0.067 Uiso 1 1 calc R . .
H10C H 1.3706 1.1338 0.9888 0.067 Uiso 1 1 calc R . .
C11 C 0.6968(4) 0.9104(4) 0.7260(3) 0.0307(15) Uani 1 1 d . . .
H11 H 0.665 0.9036 0.6937 0.037 Uiso 1 1 calc R . .
C12 C 0.7827(4) 0.9382(5) 0.7191(2) 0.0307(13) Uani 1 1 d . . .
C13 C 0.8068(4) 0.9630(4) 0.6653(3) 0.0333(15) Uani 1 1 d . . .
H13 H 0.7686 0.9562 0.6361 0.04 Uiso 1 1 calc R . .
C14 C 0.8862(4) 0.9974(4) 0.6551(3) 0.0353(15) Uani 1 1 d . . .
H14 H 0.9016 1.0118 0.619 0.042 Uiso 1 1 calc R . .
C15 C 0.9424(4) 1.0102(4) 0.6978(3) 0.0327(15) Uani 1 1 d . . .
H15 H 0.9954 1.0347 0.691 0.039 Uiso 1 1 calc R . .
C16 C 0.9198(4) 0.9864(4) 0.7514(3) 0.0296(14) Uani 1 1 d . . .
C17 C 0.8408(4) 0.9500(4) 0.7632(2) 0.0243(13) Uani 1 1 d . . .
C18 C 1.0570(4) 1.0307(5) 0.7875(3) 0.0385(17) Uani 1 1 d . . .
H18A H 1.085 0.9971 0.7599 0.058 Uiso 1 1 calc R . .
H18B H 1.0894 1.0293 0.8213 0.058 Uiso 1 1 calc R . .
H18C H 1.0527 1.0875 0.7746 0.058 Uiso 1 1 calc R . .
C19 C 0.7254(5) 0.6647(4) 0.8373(3) 0.0368(16) Uani 1 1 d . . .
H19 H 0.6982 0.6154 0.8267 0.044 Uiso 1 1 calc R . .
C20 C 0.8039(4) 0.6557(4) 0.8715(3) 0.0298(14) Uani 1 1 d . . .
C21 C 0.8373(4) 0.5746(4) 0.8773(3) 0.0356(15) Uani 1 1 d . . .
H21 H 0.8096 0.5295 0.8605 0.043 Uiso 1 1 calc R . .
C23 C 0.9101(5) 0.5610(4) 0.9073(3) 0.0456(18) Uani 1 1 d . . .
H23 H 0.9307 0.5066 0.9115 0.055 Uiso 1 1 calc R . .
C24 C 0.9544(4) 0.6286(4) 0.9321(3) 0.0341(15) Uani 1 1 d . . .
H24 H 1.0048 0.6193 0.9516 0.041 Uiso 1 1 calc R . .
C25 C 0.9221(4) 0.7074(4) 0.9268(3) 0.0288(14) Uani 1 1 d . . .
C26 C 0.8453(4) 0.7252(4) 0.8957(3) 0.0285(14) Uani 1 1 d . . .
C27 C 1.0357(5) 0.7676(5) 0.9798(3) 0.0399(17) Uani 1 1 d . . .
H27A H 1.0218 0.737 1.0129 0.06 Uiso 1 1 calc R . .
H27B H 1.059 0.8213 0.9897 0.06 Uiso 1 1 calc R . .
H27C H 1.0771 0.7367 0.9586 0.06 Uiso 1 1 calc R . .
C28 C 0.5595(4) 0.9166(4) 0.9130(3) 0.0345(16) Uani 1 1 d . . .
H28 H 0.5002 0.9179 0.9154 0.041 Uiso 1 1 calc R . .
C29 C 0.6056(4) 0.9812(4) 0.9444(3) 0.0334(14) Uani 1 1 d . . .
C30 C 0.5519(5) 1.0349(4) 0.9775(3) 0.0391(17) Uani 1 1 d . . .
H30 H 0.4928 1.0287 0.9773 0.047 Uiso 1 1 calc R . .
C31 C 0.5912(5) 1.0962(5) 1.0098(3) 0.0461(19) Uani 1 1 d . . .
H31 H 0.5575 1.1327 1.0305 0.055 Uiso 1 1 calc R . .
C32 C 0.6768(5) 1.1041(5) 1.0117(3) 0.0411(17) Uani 1 1 d . . .
H32 H 0.7018 1.1434 1.0351 0.049 Uiso 1 1 calc R . .
C33 C 0.7281(4) 1.0533(4) 0.9785(3) 0.0325(15) Uani 1 1 d . . .
C34 C 0.6944(4) 0.9918(4) 0.9440(3) 0.0288(15) Uani 1 1 d . . .
C35 C 0.8591(4) 1.1186(4) 1.0116(3) 0.0355(16) Uani 1 1 d . . .
H35A H 0.8366 1.1729 1.0024 0.053 Uiso 1 1 calc R . .
H35B H 0.9194 1.1177 1.0046 0.053 Uiso 1 1 calc R . .
H35C H 0.8488 1.1071 1.0502 0.053 Uiso 1 1 calc R . .
C36 C 1.2273(4) 0.9080(4) 0.9191(3) 0.0313(15) Uani 1 1 d . . .
H36 H 1.286 0.8995 0.9212 0.038 Uiso 1 1 calc R . .
C37 C 1.1809(4) 0.8581(4) 0.8780(2) 0.0277(13) Uani 1 1 d . . .
C38 C 1.2306(4) 0.7972(4) 0.8479(3) 0.0335(15) Uani 1 1 d . . .
H38 H 1.2894 0.7949 0.8534 0.04 Uiso 1 1 calc R . .
C39 C 1.1947(4) 0.7441(4) 0.8123(3) 0.0369(16) Uani 1 1 d . . .
H39 H 1.2281 0.7043 0.7942 0.044 Uiso 1 1 calc R . .
C40 C 1.1072(5) 0.7477(4) 0.8018(3) 0.0349(15) Uani 1 1 d . . .
H40 H 1.0823 0.711 0.7765 0.042 Uiso 1 1 calc R . .
C41 C 1.0569(4) 0.8069(4) 0.8296(2) 0.0276(14) Uani 1 1 d . . .
C42 C 1.0920(4) 0.8627(4) 0.8677(2) 0.0268(14) Uani 1 1 d . . .
C43 C 0.9300(5) 0.7644(4) 0.7822(3) 0.0344(15) Uani 1 1 d . . .
H43A H 0.953 0.7777 0.7463 0.052 Uiso 1 1 calc R . .
H43B H 0.8695 0.7746 0.7822 0.052 Uiso 1 1 calc R . .
H43C H 0.9406 0.7064 0.7904 0.052 Uiso 1 1 calc R . .
C44 C 1.0689(5) 1.0293(4) 1.0772(3) 0.0360(16) Uani 1 1 d . . .
H44 H 1.0997 1.0418 1.1091 0.043 Uiso 1 1 calc R . .
C45 C 0.9943(4) 0.9778(4) 1.0843(3) 0.0313(15) Uani 1 1 d . . .
C46 C 0.9635(5) 0.9644(4) 1.1394(3) 0.0431(18) Uani 1 1 d . . .
H46 H 0.9953 0.9842 1.1693 0.052 Uiso 1 1 calc R . .
C47 C 0.8884(5) 0.9233(4) 1.1493(3) 0.0402(16) Uani 1 1 d . . .
H47 H 0.8692 0.9161 1.1855 0.048 Uiso 1 1 calc R . .
C48 C 0.8411(5) 0.8924(4) 1.1053(3) 0.0377(16) Uani 1 1 d . . .
H48 H 0.7899 0.8647 1.1123 0.045 Uiso 1 1 calc R . .
C49 C 0.8678(4) 0.9019(4) 1.0522(3) 0.0329(15) Uani 1 1 d . . .
C50 C 0.9457(4) 0.9455(4) 1.0398(2) 0.0292(14) Uani 1 1 d . . .
C51 C 0.7523(5) 0.8262(5) 1.0150(3) 0.0435(18) Uani 1 1 d . . .
H51A H 0.7659 0.7791 1.0383 0.065 Uiso 1 1 calc R . .
H51B H 0.7304 0.8064 0.9802 0.065 Uiso 1 1 calc R . .
H51C H 0.71 0.8604 1.0329 0.065 Uiso 1 1 calc R . .
C52 C 1.0998(4) 1.1953(3) 0.9048(2) 0.0302(13) Uani 1 1 d . . .
H52 H 1.1345 1.2426 0.9039 0.036 Uiso 1 1 calc R . .
C53 C 1.0136(4) 1.2072(4) 0.8851(2) 0.0281(14) Uani 1 1 d . . .
C54 C 0.9910(5) 1.2867(4) 0.8645(3) 0.0338(16) Uani 1 1 d . . .
H54 H 1.0314 1.3296 0.865 0.041 Uiso 1 1 calc R . .
C55 C 0.9115(5) 1.3028(4) 0.8437(3) 0.0385(17) Uani 1 1 d . . .
H55 H 0.8981 1.3563 0.8309 0.046 Uiso 1 1 calc R . .
C56 C 0.8497(4) 1.2389(4) 0.8416(3) 0.0325(15) Uani 1 1 d . . .
H56 H 0.7958 1.2499 0.8271 0.039 Uiso 1 1 calc R . .
C57 C 0.8690(4) 1.1604(4) 0.8609(2) 0.0268(14) Uani 1 1 d . . .
C58 C 0.9511(4) 1.1417(4) 0.8849(2) 0.0267(13) Uani 1 1 d . . .
C59 C 0.7367(4) 1.1053(5) 0.8327(3) 0.0380(17) Uani 1 1 d . . .
H59A H 0.7014 1.14 0.8559 0.057 Uiso 1 1 calc R . .
H59B H 0.7093 1.0521 0.8271 0.057 Uiso 1 1 calc R . .
H59C H 0.7452 1.1323 0.7975 0.057 Uiso 1 1 calc R . .
C100 C 0.4894(9) 0.2544(8) 0.8971(5) 0.105(4) Uani 1 1 d . . .
H10D H 0.5279 0.2776 0.8702 0.157 Uiso 1 1 calc R . .
H10E H 0.5064 0.198 0.9058 0.157 Uiso 1 1 calc R . .
H10F H 0.4909 0.2878 0.9302 0.157 Uiso 1 1 calc R . .
N1 N 0.6579(3) 0.8935(3) 0.7721(2) 0.0310(12) Uani 1 1 d . . .
N2 N 0.6917(4) 0.7326(4) 0.8211(2) 0.0386(14) Uani 1 1 d . . .
N3 N 0.5918(3) 0.8583(4) 0.8825(2) 0.0330(12) Uani 1 1 d . . .
N4 N 1.1956(3) 0.9617(3) 0.9521(2) 0.0296(12) Uani 1 1 d . . .
N5 N 1.0974(3) 1.0595(3) 1.0319(2) 0.0342(12) Uani 1 1 d . . .
N6 N 1.1342(3) 1.1299(3) 0.9229(2) 0.0303(12) Uani 1 1 d . . .
O1 O 0.8236(3) 0.9255(3) 0.81482(16) 0.0290(9) Uani 1 1 d . . .
O2 O 0.8198(3) 0.8035(2) 0.89190(17) 0.0288(9) Uani 1 1 d . . .
O3 O 0.7446(3) 0.9464(3) 0.91160(16) 0.0302(10) Uani 1 1 d . . .
O4 O 1.0436(2) 0.9176(2) 0.89380(17) 0.0264(9) Uani 1 1 d . . .
O5 O 0.9688(3) 0.9538(3) 0.98736(17) 0.0300(10) Uani 1 1 d . . .
O6 O 0.9649(2) 1.0661(3) 0.90502(16) 0.0268(8) Uani 1 1 d . . .
O7 O 0.9727(3) 0.9979(3) 0.79757(18) 0.0343(10) Uani 1 1 d . . .
O8 O 0.9605(3) 0.7792(3) 0.94746(18) 0.0311(10) Uani 1 1 d . . .
O9 O 0.8171(3) 1.0547(3) 0.97760(17) 0.0315(10) Uani 1 1 d . . .
O10 O 0.9702(3) 0.8163(3) 0.82367(17) 0.0274(9) Uani 1 1 d . . .
O11 O 0.8267(3) 0.8741(3) 1.00570(18) 0.0333(10) Uani 1 1 d . . .
O12 O 0.8153(3) 1.0930(3) 0.85838(19) 0.0348(11) Uani 1 1 d . . .
O24 O 0.4063(7) 0.2539(5) 0.8755(4) 0.110(3) Uani 1 1 d . . .
H24A H 0.3989 0.211 0.8574 0.165 Uiso 1 1 calc R . .
Fe1 Fe 0.71843(6) 0.85858(6) 0.84821(4) 0.0260(2) Uani 1 1 d . . .
Fe2 Fe 1.07042(6) 1.01631(5) 0.94954(4) 0.0253(2) Uani 1 1 d . . .
Dy1 Dy 0.893934(18) 0.934175(18) 0.901769(12) 0.02739(9) Uani 1 1 d . . .
Cl1 Cl 0.3874(2) 0.03539(17) 0.81525(13) 0.0854(8) Uani 1 1 d D . .
O23 O 0.3823(8) -0.0435(6) 0.8411(5) 0.172(3) Uani 1 1 d D . .
O20 O 0.3192(6) 0.0907(6) 0.8155(5) 0.172(3) Uani 1 1 d D . .
O22 O 0.4637(5) 0.0785(7) 0.8159(5) 0.172(3) Uani 1 1 d D . .
O21 O 0.3851(7) 0.0154(7) 0.7536(3) 0.172(3) Uani 1 1 d D . .
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C4 114.7(6) . . ?
N2 C2 C4 114.2(6) . . ?
N3 C3 C4 114.0(5) . . ?
C3 C4 C2 111.5(6) . . ?
C3 C4 C5 110.4(6) . . ?
C2 C4 C5 110.4(6) . . ?
C3 C4 C1 110.6(6) . . ?
C2 C4 C1 107.4(5) . . ?
C5 C4 C1 106.4(6) . . ?
N4 C6 C9 111.5(5) . . ?
N5 C7 C9 112.0(6) . . ?
N6 C8 C9 113.6(5) . . ?
C7 C9 C8 111.3(6) . . ?
C7 C9 C6 112.1(6) . . ?
C8 C9 C6 110.8(6) . . ?
C7 C9 C10 107.0(6) . . ?
C8 C9 C10 107.7(6) . . ?
C6 C9 C10 107.6(5) . . ?
N1 C11 C12 127.4(6) . . ?
C13 C12 C17 118.9(6) . . ?
C13 C12 C11 116.6(6) . . ?
C17 C12 C11 124.1(5) . . ?
C14 C13 C12 121.2(6) . . ?
C15 C14 C13 120.3(6) . . ?
C14 C15 C16 119.5(6) . . ?
C15 C16 C17 122.0(6) . . ?
C15 C16 O7 123.4(6) . . ?
C17 C16 O7 114.6(5) . . ?
O1 C17 C16 119.5(5) . . ?
O1 C17 C12 122.4(5) . . ?
C16 C17 C12 118.1(5) . . ?
N2 C19 C20 126.8(6) . . ?
C21 C20 C26 120.8(6) . . ?
C21 C20 C19 116.9(6) . . ?
C26 C20 C19 122.2(6) . . ?
C23 C21 C20 120.6(6) . . ?
C21 C23 C24 120.8(6) . . ?
C25 C24 C23 118.8(7) . . ?
C24 C25 O8 124.7(6) . . ?
C24 C25 C26 122.6(6) . . ?
O8 C25 C26 112.6(5) . . ?
O2 C26 C20 125.3(6) . . ?
O2 C26 C25 118.4(5) . . ?
C20 C26 C25 116.3(5) . . ?
N3 C28 C29 127.4(6) . . ?
C34 C29 C30 120.8(6) . . ?
C34 C29 C28 124.7(6) . . ?
C30 C29 C28 114.5(6) . . ?
C31 C30 C29 117.9(7) . . ?
C32 C31 C30 121.6(6) . . ?
C31 C32 C33 120.0(7) . . ?
C34 C33 C32 122.4(7) . . ?
C34 C33 O9 112.5(5) . . ?
C32 C33 O9 125.1(6) . . ?
O3 C34 C33 120.9(6) . . ?
O3 C34 C29 121.8(6) . . ?
C33 C34 C29 117.3(6) . . ?
N4 C36 C37 126.7(6) . . ?
C42 C37 C38 118.5(6) . . ?
C42 C37 C36 125.4(6) . . ?
C38 C37 C36 116.1(6) . . ?
C39 C38 C37 121.7(6) . . ?
C38 C39 C40 120.4(6) . . ?
C39 C40 C41 119.7(6) . . ?
O10 C41 C42 112.9(5) . . ?
O10 C41 C40 125.5(6) . . ?
C42 C41 C40 121.6(6) . . ?
O4 C42 C41 120.8(6) . . ?
O4 C42 C37 121.0(6) . . ?
C41 C42 C37 118.2(5) . . ?
N5 C44 C45 127.1(6) . . ?
C50 C45 C46 118.0(6) . . ?
C50 C45 C44 123.7(6) . . ?
C46 C45 C44 118.1(6) . . ?
C47 C46 C45 121.6(6) . . ?
C46 C47 C48 119.9(6) . . ?
C49 C48 C47 121.1(7) . . ?
C48 C49 O11 126.3(6) . . ?
C48 C49 C50 120.9(6) . . ?
O11 C49 C50 112.8(5) . . ?
O5 C50 C45 122.9(6) . . ?
O5 C50 C49 118.7(6) . . ?
C45 C50 C49 118.4(5) . . ?
N6 C52 C53 128.8(6) . . ?
C54 C53 C58 119.0(6) . . ?
C54 C53 C52 118.0(6) . . ?
C58 C53 C52 123.0(5) . . ?
C55 C54 C53 121.8(6) . . ?
C54 C55 C56 120.3(6) . . ?
C57 C56 C55 119.8(6) . . ?
O12 C57 C56 124.6(6) . . ?
O12 C57 C58 113.8(5) . . ?
C56 C57 C58 121.6(6) . . ?
O6 C58 C53 123.7(5) . . ?
O6 C58 C57 118.9(5) . . ?
C53 C58 C57 117.4(5) . . ?
C11 N1 C1 114.9(6) . . ?
C11 N1 Fe1 125.6(4) . . ?
C1 N1 Fe1 116.4(4) . . ?
C19 N2 C2 114.6(6) . . ?
C19 N2 Fe1 128.5(5) . . ?
C2 N2 Fe1 116.3(4) . . ?
C28 N3 C3 115.9(6) . . ?
C28 N3 Fe1 125.5(4) . . ?
C3 N3 Fe1 116.6(4) . . ?
C36 N4 C6 114.7(6) . . ?
C36 N4 Fe2 127.8(5) . . ?
C6 N4 Fe2 116.7(4) . . ?
C44 N5 C7 115.6(6) . . ?
C44 N5 Fe2 127.1(5) . . ?
C7 N5 Fe2 115.4(4) . . ?
C52 N6 C8 117.6(6) . . ?
C52 N6 Fe2 127.0(4) . . ?
C8 N6 Fe2 114.2(4) . . ?
C17 O1 Fe1 131.2(4) . . ?
C17 O1 Dy1 135.7(4) . . ?
Fe1 O1 Dy1 93.13(14) . . ?
C26 O2 Fe1 131.5(4) . . ?
C26 O2 Dy1 132.2(4) . . ?
Fe1 O2 Dy1 93.04(15) . . ?
C34 O3 Fe1 132.4(4) . . ?
C34 O3 Dy1 133.9(4) . . ?
Fe1 O3 Dy1 93.72(15) . . ?
C42 O4 Fe2 133.2(4) . . ?
C42 O4 Dy1 133.1(4) . . ?
Fe2 O4 Dy1 93.56(15) . . ?
C50 O5 Fe2 132.3(4) . . ?
C50 O5 Dy1 132.7(4) . . ?
Fe2 O5 Dy1 93.42(15) . . ?
C58 O6 Fe2 130.9(4) . . ?
C58 O6 Dy1 136.1(4) . . ?
Fe2 O6 Dy1 92.84(15) . . ?
C16 O7 C18 117.2(5) . . ?
C25 O8 C27 116.6(5) . . ?
C25 O8 Dy1 114.3(3) . . ?
C27 O8 Dy1 128.0(4) . . ?
C33 O9 C35 116.9(5) . . ?
C41 O10 C43 116.2(5) . . ?
C49 O11 C51 115.8(5) . . ?
C49 O11 Dy1 115.6(4) . . ?
C51 O11 Dy1 128.3(4) . . ?
C57 O12 C59 116.9(5) . . ?
O2 Fe1 O3 76.56(16) . . ?
O2 Fe1 O1 79.23(16) . . ?
O3 Fe1 O1 77.89(16) . . ?
O2 Fe1 N1 151.06(19) . . ?
O3 Fe1 N1 122.26(19) . . ?
O1 Fe1 N1 83.58(18) . . ?
O2 Fe1 N3 120.32(18) . . ?
O3 Fe1 N3 84.40(18) . . ?
O1 Fe1 N3 149.7(2) . . ?
N1 Fe1 N3 85.5(2) . . ?
O2 Fe1 N2 84.8(2) . . ?
O3 Fe1 N2 151.1(2) . . ?
O1 Fe1 N2 120.3(2) . . ?
N1 Fe1 N2 84.0(2) . . ?
N3 Fe1 N2 86.3(2) . . ?
O2 Fe1 Dy1 47.10(11) . . ?
O3 Fe1 Dy1 46.10(11) . . ?
O1 Fe1 Dy1 46.44(11) . . ?
N1 Fe1 Dy1 128.02(15) . . ?
N3 Fe1 Dy1 128.73(14) . . ?
N2 Fe1 Dy1 128.87(16) . . ?
O5 Fe2 O4 76.71(16) . . ?
O5 Fe2 O6 78.79(16) . . ?
O4 Fe2 O6 78.61(15) . . ?
O5 Fe2 N5 84.22(18) . . ?
O4 Fe2 N5 150.24(19) . . ?
O6 Fe2 N5 120.05(19) . . ?
O5 Fe2 N4 119.37(19) . . ?
O4 Fe2 N4 84.10(17) . . ?
O6 Fe2 N4 151.25(19) . . ?
N5 Fe2 N4 85.7(2) . . ?
O5 Fe2 N6 151.69(19) . . ?
O4 Fe2 N6 121.79(18) . . ?
O6 Fe2 N6 84.06(18) . . ?
N5 Fe2 N6 85.1(2) . . ?
N4 Fe2 N6 85.8(2) . . ?
O5 Fe2 Dy1 46.96(12) . . ?
O4 Fe2 Dy1 46.28(11) . . ?
O6 Fe2 Dy1 46.68(11) . . ?
N5 Fe2 Dy1 128.43(15) . . ?
N4 Fe2 Dy1 128.31(14) . . ?
N6 Fe2 Dy1 128.38(14) . . ?
O3 Dy1 O4 178.00(14) . . ?
O3 Dy1 O1 68.48(14) . . ?
O4 Dy1 O1 112.44(14) . . ?
O3 Dy1 O6 112.75(14) . . ?
O4 Dy1 O6 68.83(13) . . ?
O1 Dy1 O6 107.30(14) . . ?
O3 Dy1 O5 112.84(14) . . ?
O4 Dy1 O5 66.39(14) . . ?
O1 Dy1 O5 175.42(15) . . ?
O6 Dy1 O5 68.12(13) . . ?
O3 Dy1 O2 66.50(14) . . ?
O4 Dy1 O2 112.01(14) . . ?
O1 Dy1 O2 68.70(14) . . ?
O6 Dy1 O2 175.98(14) . . ?
O5 Dy1 O2 115.88(14) . . ?
O3 Dy1 O11 65.02(13) . . ?
O4 Dy1 O11 113.30(13) . . ?
O1 Dy1 O11 125.38(13) . . ?
O6 Dy1 O11 115.86(13) . . ?
O5 Dy1 O11 58.22(14) . . ?
O2 Dy1 O11 67.66(13) . . ?
O3 Dy1 O8 112.89(13) . . ?
O4 Dy1 O8 65.12(13) . . ?
O1 Dy1 O8 116.95(14) . . ?
O6 Dy1 O8 124.93(12) . . ?
O5 Dy1 O8 66.91(13) . . ?
O2 Dy1 O8 58.09(13) . . ?
O11 Dy1 O8 61.17(12) . . ?
O3 Dy1 Fe1 40.18(10) . . ?
O4 Dy1 Fe1 139.46(10) . . ?
O1 Dy1 Fe1 40.43(10) . . ?
O6 Dy1 Fe1 137.05(9) . . ?
O5 Dy1 Fe1 143.21(10) . . ?
O2 Dy1 Fe1 39.86(10) . . ?
O11 Dy1 Fe1 85.01(9) . . ?
O8 Dy1 Fe1 97.95(9) . . ?
O3 Dy1 Fe2 140.36(10) . . ?
O4 Dy1 Fe2 40.15(10) . . ?
O1 Dy1 Fe2 136.66(10) . . ?
O6 Dy1 Fe2 40.48(9) . . ?
O5 Dy1 Fe2 39.62(10) . . ?
O2 Dy1 Fe2 142.48(10) . . ?
O11 Dy1 Fe2 97.84(9) . . ?
O8 Dy1 Fe2 84.46(9) . . ?
Fe1 Dy1 Fe2 176.93(2) . . ?
O22 Cl1 O20 110.5(6) . . ?
O22 Cl1 O23 119.4(7) . . ?
O20 Cl1 O23 121.6(7) . . ?
O22 Cl1 O21 97.8(5) . . ?
O20 Cl1 O21 96.8(5) . . ?
O23 Cl1 O21 104.2(7) . . ?
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
C1 N1 1.420(9) . ?
C1 C4 1.585(10) . ?
C2 N2 1.461(9) . ?
C2 C4 1.546(10) . ?
C3 N3 1.447(9) . ?
C3 C4 1.514(10) . ?
C4 C5 1.558(10) . ?
C6 N4 1.469(8) . ?
C6 C9 1.545(9) . ?
C7 N5 1.513(8) . ?
C7 C9 1.513(10) . ?
C8 N6 1.459(8) . ?
C8 C9 1.532(9) . ?
C9 C10 1.567(9) . ?
C11 N1 1.296(8) . ?
C11 C12 1.425(9) . ?
C12 C13 1.406(9) . ?
C12 C17 1.412(8) . ?
C13 C14 1.381(9) . ?
C14 C15 1.369(9) . ?
C15 C16 1.391(8) . ?
C16 C17 1.396(9) . ?
C16 O7 1.400(7) . ?
C17 O1 1.329(7) . ?
C18 O7 1.439(8) . ?
C19 N2 1.264(9) . ?
C19 C20 1.487(10) . ?
C20 C21 1.401(10) . ?
C20 C26 1.410(9) . ?
C21 C23 1.367(10) . ?
C23 C24 1.413(10) . ?
C24 C25 1.359(9) . ?
C25 O8 1.386(8) . ?
C25 C26 1.444(9) . ?
C26 O2 1.315(7) . ?
C27 O8 1.424(8) . ?
C28 N3 1.289(8) . ?
C28 C29 1.467(9) . ?
C29 C34 1.401(9) . ?
C29 C30 1.439(9) . ?
C30 C31 1.393(10) . ?
C31 C32 1.347(11) . ?
C32 C33 1.392(9) . ?
C33 C34 1.387(10) . ?
C33 O9 1.395(8) . ?
C34 O3 1.324(7) . ?
C35 O9 1.462(8) . ?
C36 N4 1.269(8) . ?
C36 C37 1.461(9) . ?
C37 C42 1.416(9) . ?
C37 C38 1.441(9) . ?
C38 C39 1.329(10) . ?
C39 C40 1.394(10) . ?
C40 C41 1.398(9) . ?
C41 O10 1.372(8) . ?
C41 C42 1.391(9) . ?
C42 O4 1.317(7) . ?
C43 O10 1.441(7) . ?
C44 N5 1.273(8) . ?
C44 C45 1.437(10) . ?
C45 C50 1.412(9) . ?
C45 C46 1.427(10) . ?
C46 C47 1.367(11) . ?
C47 C48 1.384(10) . ?
C48 C49 1.354(9) . ?
C49 O11 1.367(8) . ?
C49 C50 1.435(9) . ?
C50 O5 1.320(7) . ?
C51 O11 1.410(8) . ?
C52 N6 1.252(8) . ?
C52 C53 1.442(9) . ?
C53 C54 1.407(9) . ?
C53 C58 1.430(9) . ?
C54 C55 1.366(10) . ?
C55 C56 1.406(10) . ?
C56 C57 1.367(9) . ?
C57 O12 1.367(7) . ?
C57 C58 1.442(9) . ?
C58 O6 1.316(7) . ?
C59 O12 1.390(8) . ?
C100 O24 1.401(13) . ?
N1 Fe1 2.137(5) . ?
N2 Fe1 2.153(6) . ?
N3 Fe1 2.146(5) . ?
N4 Fe2 2.146(5) . ?
N5 Fe2 2.142(5) . ?
N6 Fe2 2.164(5) . ?
O1 Fe1 2.121(4) . ?
O1 Dy1 2.370(4) . ?
O2 Fe1 2.096(4) . ?
O2 Dy1 2.395(4) . ?
O3 Fe1 2.111(4) . ?
O3 Dy1 2.358(4) . ?
O4 Fe2 2.111(4) . ?
O4 Dy1 2.365(4) . ?
O5 Fe2 2.087(4) . ?
O5 Dy1 2.392(4) . ?
O6 Fe2 2.123(4) . ?
O6 Dy1 2.379(4) . ?
O8 Dy1 2.897(4) . ?
O11 Dy1 2.880(4) . ?
Fe1 Dy1 3.2656(9) . ?
Fe2 Dy1 3.2665(9) . ?
Cl1 O22 1.378(7) . ?
Cl1 O20 1.385(7) . ?
Cl1 O23 1.405(8) . ?
Cl1 O21 1.520(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139132528
