#------------------------------------------------------------------------------
#$Date: 2025-08-20 23:21:57 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301837 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316703.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_4316703
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 Mn2 N6 O12, C H4 O, N O3'
_chemical_formula_sum            'C59 H64 Dy Mn2 N7 O16'
_chemical_formula_weight         1399.55
_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                   15.6534(7)
_cell_length_b                   15.9509(8)
_cell_length_c                   24.4890(13)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    180
_cell_measurement_theta_max      32.1791
_cell_measurement_theta_min      2.7964
_cell_measurement_wavelength     0.71073
_cell_volume                     6114.6(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.0359
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46828
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.903
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         12461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0358
_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)+(0.0622P)²+1.3764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                11486
_reflns_number_total             12461
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100460w_si_002_7.cif
_cod_data_source_block           7
_cod_database_code               4316703
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 1.2608(3) 1.0017(3) 0.4907(2) 0.0399(11) Uani 1 1 d . . .
H1A H 1.3174 0.9961 0.475 0.048 Uiso 1 1 calc R . .
H1B H 1.2602 0.971 0.5249 0.048 Uiso 1 1 calc R . .
C2 C 1.1738(3) 1.1065(3) 0.5459(2) 0.0446(12) Uani 1 1 d . . .
H2A H 1.1984 1.0954 0.5815 0.054 Uiso 1 1 calc R . .
H2B H 1.1555 1.1646 0.5454 0.054 Uiso 1 1 calc R . .
C3 C 1.2204(3) 1.1433(3) 0.4492(2) 0.0391(11) Uani 1 1 d . . .
H3A H 1.2325 1.2023 0.4547 0.047 Uiso 1 1 calc R . .
H3B H 1.257 1.1236 0.4199 0.047 Uiso 1 1 calc R . .
C4 C 1.2435(3) 1.0947(3) 0.5025(2) 0.0308(10) Uani 1 1 d . . .
C5 C 1.3255(3) 1.1327(3) 0.5246(2) 0.0444(12) Uani 1 1 d . . .
H5A H 1.3136 1.1868 0.5399 0.067 Uiso 1 1 calc R . .
H5B H 1.3661 1.1384 0.4955 0.067 Uiso 1 1 calc R . .
H5C H 1.3486 1.0968 0.5524 0.067 Uiso 1 1 calc R . .
C6 C 0.5202(3) 0.8075(3) 0.3579(2) 0.0397(11) Uani 1 1 d . . .
H6A H 0.464 0.8328 0.3602 0.048 Uiso 1 1 calc R . .
H6B H 0.5187 0.7556 0.3785 0.048 Uiso 1 1 calc R . .
C7 C 0.6048(3) 0.7177(3) 0.2930(2) 0.0425(11) Uani 1 1 d . . .
H7A H 0.5782 0.6647 0.3024 0.051 Uiso 1 1 calc R . .
H7B H 0.6225 0.7145 0.2551 0.051 Uiso 1 1 calc R . .
C8 C 0.5652(3) 0.8662(3) 0.2659(2) 0.0363(10) Uani 1 1 d . . .
H8A H 0.5538 0.8562 0.2275 0.044 Uiso 1 1 calc R . .
H8B H 0.5298 0.9128 0.2774 0.044 Uiso 1 1 calc R . .
C9 C 0.5388(3) 0.7871(3) 0.29869(18) 0.0290(9) Uani 1 1 d . . .
C10 C 0.4559(3) 0.7541(4) 0.2731(2) 0.0470(13) Uani 1 1 d . . .
H10A H 0.4687 0.7269 0.2391 0.07 Uiso 1 1 calc R . .
H10B H 0.4176 0.8 0.2666 0.07 Uiso 1 1 calc R . .
H10C H 0.4296 0.7147 0.2974 0.07 Uiso 1 1 calc R . .
C11 C 1.2283(3) 0.9103(3) 0.41861(19) 0.0326(10) Uani 1 1 d . . .
H11 H 1.2872 0.9026 0.4191 0.039 Uiso 1 1 calc R . .
C12 C 1.1810(3) 0.8608(3) 0.37902(17) 0.0269(9) Uani 1 1 d . . .
C13 C 1.2298(3) 0.8018(3) 0.3492(2) 0.0345(10) Uani 1 1 d . . .
H13 H 1.2887 0.8002 0.3539 0.041 Uiso 1 1 calc R . .
C14 C 1.1924(3) 0.7471(3) 0.31357(19) 0.0352(10) Uani 1 1 d . . .
H14 H 1.2255 0.7076 0.2953 0.042 Uiso 1 1 calc R . .
C15 C 1.1036(3) 0.7509(3) 0.30455(17) 0.0310(9) Uani 1 1 d . . .
H15 H 1.078 0.7142 0.28 0.037 Uiso 1 1 calc R . .
C16 C 1.0554(3) 0.8083(3) 0.33185(16) 0.0256(8) Uani 1 1 d . . .
C17 C 1.0916(3) 0.8637(2) 0.36917(18) 0.0289(10) Uani 1 1 d . . .
C18 C 0.9295(3) 0.7664(3) 0.28592(18) 0.0319(9) Uani 1 1 d . . .
H18A H 0.9557 0.777 0.2511 0.048 Uiso 1 1 calc R . .
H18B H 0.8697 0.7793 0.2839 0.048 Uiso 1 1 calc R . .
H18C H 0.9367 0.7084 0.2953 0.048 Uiso 1 1 calc R . .
C19 C 1.0640(3) 1.0235(3) 0.58178(19) 0.0370(11) Uani 1 1 d . . .
H19 H 1.0919 1.0353 0.6144 0.044 Uiso 1 1 calc R . .
C20 C 0.9867(3) 0.9743(3) 0.58605(19) 0.0347(10) Uani 1 1 d . . .
C21 C 0.9545(3) 0.9615(3) 0.63914(19) 0.0382(11) Uani 1 1 d . . .
H21 H 0.9861 0.9808 0.6688 0.046 Uiso 1 1 calc R . .
C22 C 0.8799(3) 0.9225(3) 0.64856(19) 0.0395(11) Uani 1 1 d . . .
H22 H 0.8598 0.9162 0.6841 0.047 Uiso 1 1 calc R . .
C23 C 0.8327(3) 0.8914(3) 0.60426(19) 0.0359(10) Uani 1 1 d . . .
H23 H 0.7808 0.8646 0.6104 0.043 Uiso 1 1 calc R . .
C24 C 0.8623(3) 0.9001(3) 0.55233(18) 0.0293(9) Uani 1 1 d . . .
C25 C 0.9397(3) 0.9432(3) 0.54058(16) 0.0285(9) Uani 1 1 d . . .
C26 C 0.7467(3) 0.8254(3) 0.5131(2) 0.0403(11) Uani 1 1 d . . .
H26A H 0.7588 0.7764 0.5345 0.06 Uiso 1 1 calc R . .
H26B H 0.7248 0.8088 0.4781 0.06 Uiso 1 1 calc R . .
H26C H 0.7051 0.8592 0.5316 0.06 Uiso 1 1 calc R . .
C27 C 1.0974(3) 1.1991(3) 0.4103(2) 0.0337(9) Uani 1 1 d . . .
H27 H 1.1316 1.2467 0.4085 0.04 Uiso 1 1 calc R . .
C28 C 1.0115(3) 1.2075(3) 0.38790(18) 0.0285(9) Uani 1 1 d . . .
C29 C 0.9918(3) 1.2851(3) 0.36414(18) 0.0312(9) Uani 1 1 d . . .
H29 H 1.0328 1.3272 0.3648 0.037 Uiso 1 1 calc R . .
C30 C 0.9151(3) 1.3015(3) 0.34017(19) 0.0355(10) Uani 1 1 d . . .
H30 H 0.9039 1.3538 0.325 0.043 Uiso 1 1 calc R . .
C31 C 0.8531(3) 1.2375(3) 0.33883(18) 0.0315(9) Uani 1 1 d . . .
H31 H 0.8005 1.247 0.3223 0.038 Uiso 1 1 calc R . .
C32 C 0.8707(3) 1.1612(3) 0.36202(16) 0.0265(9) Uani 1 1 d . . .
C33 C 0.9495(3) 1.1427(2) 0.38761(15) 0.0240(8) Uani 1 1 d . . .
C34 C 0.7359(3) 1.1055(3) 0.3342(2) 0.0352(10) Uani 1 1 d . . .
H34A H 0.704 1.1489 0.3521 0.053 Uiso 1 1 calc R . .
H34B H 0.7039 1.0541 0.3353 0.053 Uiso 1 1 calc R . .
H34C H 0.746 1.1211 0.2969 0.053 Uiso 1 1 calc R . .
C35 C 0.5533(3) 0.9214(3) 0.41553(19) 0.0354(11) Uani 1 1 d . . .
H35 H 0.4941 0.9232 0.4186 0.043 Uiso 1 1 calc R . .
C36 C 0.5995(3) 0.9825(3) 0.44704(18) 0.0311(9) Uani 1 1 d . . .
C37 C 0.5511(3) 1.0346(3) 0.4809(2) 0.0385(11) Uani 1 1 d . . .
H37 H 0.4919 1.0298 0.4803 0.046 Uiso 1 1 calc R . .
C38 C 0.5876(3) 1.0921(4) 0.5148(2) 0.0457(13) Uani 1 1 d . . .
H38 H 0.5536 1.1257 0.537 0.055 Uiso 1 1 calc R . .
C39 C 0.6759(3) 1.1000(3) 0.5159(2) 0.0371(10) Uani 1 1 d . . .
H39 H 0.7012 1.138 0.5398 0.044 Uiso 1 1 calc R . .
C40 C 0.7261(3) 1.0526(3) 0.48247(17) 0.0292(9) Uani 1 1 d . . .
C41 C 0.6918(3) 0.9933(3) 0.44724(18) 0.0309(10) Uani 1 1 d . . .
C42 C 0.8545(3) 1.1167(3) 0.5124(2) 0.0345(10) Uani 1 1 d . . .
H42A H 0.8333 1.1712 0.5027 0.052 Uiso 1 1 calc R . .
H42B H 0.915 1.1146 0.506 0.052 Uiso 1 1 calc R . .
H42C H 0.8431 1.1063 0.5503 0.052 Uiso 1 1 calc R . .
C43 C 0.7226(3) 0.6624(3) 0.34228(18) 0.0322(10) Uani 1 1 d . . .
H43 H 0.6985 0.6118 0.3314 0.039 Uiso 1 1 calc R . .
C44 C 0.8012(3) 0.6565(3) 0.37353(18) 0.0304(9) Uani 1 1 d . . .
C45 C 0.8373(3) 0.5754(3) 0.37789(19) 0.0346(10) Uani 1 1 d . . .
H45 H 0.8093 0.5303 0.3618 0.042 Uiso 1 1 calc R . .
C46 C 0.9121(3) 0.5618(3) 0.4051(2) 0.0365(10) Uani 1 1 d . . .
H46 H 0.9348 0.508 0.4072 0.044 Uiso 1 1 calc R . .
C47 C 0.9545(3) 0.6289(3) 0.42978(19) 0.0312(9) Uani 1 1 d . . .
H47 H 1.0052 0.6201 0.4487 0.037 Uiso 1 1 calc R . .
C48 C 0.9204(3) 0.7083(3) 0.42580(18) 0.0262(9) Uani 1 1 d . . .
C49 C 0.8447(3) 0.7259(2) 0.39677(17) 0.0269(9) Uani 1 1 d . . .
C50 C 1.0320(3) 0.7673(3) 0.4805(2) 0.0345(10) Uani 1 1 d . . .
H50A H 1.0193 0.7295 0.5099 0.052 Uiso 1 1 calc R . .
H50B H 1.0501 0.8202 0.4952 0.052 Uiso 1 1 calc R . .
H50C H 1.0769 0.7442 0.4584 0.052 Uiso 1 1 calc R . .
C51 C 0.6959(3) 0.9101(3) 0.22825(19) 0.0335(10) Uani 1 1 d . . .
H51 H 0.6659 0.9043 0.1957 0.04 Uiso 1 1 calc R . .
C52 C 0.7826(3) 0.9407(3) 0.22390(16) 0.0287(8) Uani 1 1 d . . .
C53 C 0.8086(3) 0.9629(3) 0.17077(19) 0.0370(11) Uani 1 1 d . . .
H53 H 0.7716 0.9537 0.1417 0.044 Uiso 1 1 calc R . .
C54 C 0.8874(3) 0.9977(3) 0.16089(19) 0.0374(10) Uani 1 1 d . . .
H54 H 0.9036 1.0119 0.1255 0.045 Uiso 1 1 calc R . .
C55 C 0.9432(3) 1.0118(3) 0.20475(19) 0.0330(10) Uani 1 1 d . . .
H55 H 0.9961 1.0366 0.1988 0.04 Uiso 1 1 calc R . .
C56 C 0.9195(3) 0.9888(3) 0.25638(18) 0.0272(9) Uani 1 1 d . . .
C57 C 0.8391(3) 0.9514(3) 0.26830(16) 0.0259(9) Uani 1 1 d . . .
C58 C 1.0517(3) 1.0344(3) 0.2944(2) 0.0367(11) Uani 1 1 d . . .
H58A H 1.0847 0.9979 0.2714 0.055 Uiso 1 1 calc R . .
H58B H 1.0797 1.0405 0.329 0.055 Uiso 1 1 calc R . .
H58C H 1.0465 1.0883 0.2773 0.055 Uiso 1 1 calc R . .
C100 C 0.2778(5) 0.9173(6) 0.2180(3) 0.083(2) Uani 1 1 d . . .
H10D H 0.2945 0.8725 0.2419 0.125 Uiso 1 1 calc R . .
H10E H 0.2583 0.8944 0.184 0.125 Uiso 1 1 calc R . .
H10F H 0.2326 0.9489 0.2346 0.125 Uiso 1 1 calc R . .
N1 N 1.1980(3) 0.9636(2) 0.45320(17) 0.0357(9) Uani 1 1 d . . .
N2 N 1.0984(3) 1.0526(3) 0.53869(16) 0.0389(9) Uani 1 1 d . . .
N3 N 1.1312(2) 1.1346(3) 0.43205(17) 0.0373(9) Uani 1 1 d . . .
N4 N 0.5834(2) 0.8649(2) 0.38366(15) 0.0322(8) Uani 1 1 d . . .
N5 N 0.6818(3) 0.7292(2) 0.32770(17) 0.0350(9) Uani 1 1 d . . .
N6 N 0.6555(2) 0.8901(2) 0.27208(16) 0.0311(8) Uani 1 1 d . . .
N10 N 0.3983(4) 1.0285(4) 0.3385(2) 0.0665(14) Uani 1 1 d . . .
O1 O 0.96235(16) 1.06753(17) 0.40857(12) 0.0263(5) Uani 1 1 d . . .
O2 O 0.96305(18) 0.95255(19) 0.48981(11) 0.0283(6) Uani 1 1 d . . .
O3 O 1.04164(17) 0.91819(17) 0.39661(12) 0.0271(6) Uani 1 1 d . . .
O4 O 0.82147(17) 0.9289(2) 0.31853(11) 0.0267(6) Uani 1 1 d . . .
O5 O 0.74078(17) 0.94784(18) 0.41433(12) 0.0278(6) Uani 1 1 d . . .
O6 O 0.81833(18) 0.80391(17) 0.39351(12) 0.0275(6) Uani 1 1 d . . .
O7 O 0.96901(19) 0.81788(19) 0.32677(12) 0.0302(7) Uani 1 1 d . . .
O8 O 0.8222(2) 0.87207(19) 0.50586(12) 0.0320(7) Uani 1 1 d . . .
O9 O 0.8152(2) 1.09399(19) 0.36131(13) 0.0334(7) Uani 1 1 d . . .
O10 O 0.81315(18) 1.05484(19) 0.48007(12) 0.0306(6) Uani 1 1 d . . .
O11 O 0.95734(19) 0.77923(18) 0.44785(13) 0.0307(7) Uani 1 1 d . . .
O12 O 0.96902(19) 0.99945(19) 0.30242(12) 0.0302(7) Uani 1 1 d . . .
O20 O 0.3981(3) 1.0571(3) 0.3848(2) 0.0763(13) Uani 1 1 d . . .
O21 O 0.4281(7) 1.0667(5) 0.3013(3) 0.171(4) Uani 1 1 d . . .
O22 O 0.3802(4) 0.9554(3) 0.3279(2) 0.0848(15) Uani 1 1 d . . .
O23 O 0.3469(3) 0.9691(3) 0.20871(19) 0.0743(14) Uani 1 1 d . . .
H23A H 0.3604 0.9924 0.2373 0.112 Uiso 1 1 calc R . .
Mn1 Mn 1.06939(4) 1.01624(4) 0.45383(3) 0.02439(13) Uani 1 1 d . . .
Mn2 Mn 0.71321(4) 0.85930(4) 0.35073(3) 0.02442(13) Uani 1 1 d . . .
Dy1 Dy 0.890894(12) 0.935144(12) 0.404587(8) 0.02746(6) Uani 1 1 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'
Mn Mn 0.3368 0.7283 '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
N1 C1 C4 113.4(4) . . ?
N2 C2 C4 114.6(4) . . ?
N3 C3 C4 114.4(4) . . ?
C5 C4 C2 107.8(4) . . ?
C5 C4 C1 107.6(4) . . ?
C2 C4 C1 111.9(4) . . ?
C5 C4 C3 107.2(4) . . ?
C2 C4 C3 110.7(4) . . ?
C1 C4 C3 111.4(4) . . ?
N4 C6 C9 114.3(4) . . ?
N5 C7 C9 114.2(4) . . ?
N6 C8 C9 114.4(4) . . ?
C6 C9 C7 111.9(4) . . ?
C6 C9 C10 107.7(4) . . ?
C7 C9 C10 106.7(4) . . ?
C6 C9 C8 111.9(4) . . ?
C7 C9 C8 111.3(4) . . ?
C10 C9 C8 107.0(4) . . ?
N1 C11 C12 127.4(4) . . ?
C13 C12 C17 117.7(4) . . ?
C13 C12 C11 115.5(4) . . ?
C17 C12 C11 126.7(4) . . ?
C14 C13 C12 121.6(4) . . ?
C13 C14 C15 119.7(4) . . ?
C16 C15 C14 119.9(4) . . ?
C15 C16 O7 125.4(4) . . ?
C15 C16 C17 121.6(4) . . ?
O7 C16 C17 113.0(4) . . ?
O3 C17 C16 120.0(4) . . ?
O3 C17 C12 120.5(4) . . ?
C16 C17 C12 119.5(4) . . ?
N2 C19 C20 127.7(4) . . ?
C21 C20 C25 119.1(4) . . ?
C21 C20 C19 116.4(4) . . ?
C25 C20 C19 124.4(4) . . ?
C22 C21 C20 122.5(5) . . ?
C21 C22 C23 119.3(4) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 O8 125.7(4) . . ?
C23 C24 C25 122.0(4) . . ?
O8 C24 C25 112.3(4) . . ?
O2 C25 C24 119.1(4) . . ?
O2 C25 C20 124.1(4) . . ?
C24 C25 C20 116.8(4) . . ?
N3 C27 C28 128.0(4) . . ?
C29 C28 C33 119.4(4) . . ?
C29 C28 C27 116.2(4) . . ?
C33 C28 C27 124.4(4) . . ?
C30 C29 C28 122.9(4) . . ?
C29 C30 C31 118.6(4) . . ?
C32 C31 C30 119.7(4) . . ?
C31 C32 O9 123.9(4) . . ?
C31 C32 C33 122.9(4) . . ?
O9 C32 C33 113.1(4) . . ?
O1 C33 C32 119.6(4) . . ?
O1 C33 C28 123.9(4) . . ?
C32 C33 C28 116.5(4) . . ?
N4 C35 C36 128.2(4) . . ?
C37 C36 C35 116.7(4) . . ?
C37 C36 C41 117.8(4) . . ?
C35 C36 C41 125.5(4) . . ?
C38 C37 C36 122.4(4) . . ?
C37 C38 C39 119.3(4) . . ?
C40 C39 C38 120.8(5) . . ?
C39 C40 O10 125.9(4) . . ?
C39 C40 C41 121.9(4) . . ?
O10 C40 C41 112.2(4) . . ?
O5 C41 C40 121.7(4) . . ?
O5 C41 C36 120.4(4) . . ?
C40 C41 C36 117.9(4) . . ?
N5 C43 C44 128.2(4) . . ?
C45 C44 C49 119.4(4) . . ?
C45 C44 C43 116.0(4) . . ?
C49 C44 C43 124.5(4) . . ?
C46 C45 C44 121.6(4) . . ?
C45 C46 C47 119.8(4) . . ?
C48 C47 C46 119.3(4) . . ?
C47 C48 O11 124.3(4) . . ?
C47 C48 C49 123.0(4) . . ?
O11 C48 C49 112.7(3) . . ?
O6 C49 C48 118.9(4) . . ?
O6 C49 C44 124.4(4) . . ?
C48 C49 C44 116.8(4) . . ?
N6 C51 C52 127.3(4) . . ?
C53 C52 C57 119.9(4) . . ?
C53 C52 C51 115.1(4) . . ?
C57 C52 C51 124.9(4) . . ?
C54 C53 C52 121.6(4) . . ?
C53 C54 C55 119.2(4) . . ?
C56 C55 C54 119.8(4) . . ?
C55 C56 O12 124.8(4) . . ?
C55 C56 C57 122.8(4) . . ?
O12 C56 C57 112.4(4) . . ?
O4 C57 C52 123.9(4) . . ?
O4 C57 C56 119.6(4) . . ?
C52 C57 C56 116.6(4) . . ?
C11 N1 C1 115.7(4) . . ?
C11 N1 Mn1 126.7(3) . . ?
C1 N1 Mn1 116.8(3) . . ?
C19 N2 C2 117.0(4) . . ?
C19 N2 Mn1 126.8(3) . . ?
C2 N2 Mn1 115.5(3) . . ?
C27 N3 C3 116.1(4) . . ?
C27 N3 Mn1 127.9(3) . . ?
C3 N3 Mn1 115.7(3) . . ?
C35 N4 C6 116.5(4) . . ?
C35 N4 Mn2 126.5(3) . . ?
C6 N4 Mn2 115.8(3) . . ?
C43 N5 C7 117.2(4) . . ?
C43 N5 Mn2 126.5(3) . . ?
C7 N5 Mn2 116.3(3) . . ?
C51 N6 C8 116.8(4) . . ?
C51 N6 Mn2 126.1(3) . . ?
C8 N6 Mn2 115.5(3) . . ?
O21 N10 O20 121.4(7) . . ?
O21 N10 O22 114.4(7) . . ?
O20 N10 O22 123.3(6) . . ?
C33 O1 Mn1 131.2(2) . . ?
C33 O1 Dy1 135.7(2) . . ?
Mn1 O1 Dy1 92.81(10) . . ?
C25 O2 Mn1 131.6(3) . . ?
C25 O2 Dy1 133.4(3) . . ?
Mn1 O2 Dy1 93.63(11) . . ?
C17 O3 Mn1 132.7(3) . . ?
C17 O3 Dy1 133.5(3) . . ?
Mn1 O3 Dy1 93.68(11) . . ?
C57 O4 Mn2 130.1(3) . . ?
C57 O4 Dy1 136.5(3) . . ?
Mn2 O4 Dy1 93.22(10) . . ?
C41 O5 Mn2 133.1(3) . . ?
C41 O5 Dy1 132.9(3) . . ?
Mn2 O5 Dy1 94.02(11) . . ?
C49 O6 Mn2 131.4(3) . . ?
C49 O6 Dy1 132.2(3) . . ?
Mn2 O6 Dy1 93.39(10) . . ?
C16 O7 C18 115.2(3) . . ?
C24 O8 C26 116.8(4) . . ?
C24 O8 Dy1 115.3(2) . . ?
C26 O8 Dy1 127.3(3) . . ?
C32 O9 C34 117.2(3) . . ?
C40 O10 C42 116.7(3) . . ?
C48 O11 C50 116.9(3) . . ?
C48 O11 Dy1 114.2(2) . . ?
C50 O11 Dy1 127.8(3) . . ?
C56 O12 C58 116.5(3) . . ?
O2 Mn1 O3 76.42(11) . . ?
O2 Mn1 O1 77.80(11) . . ?
O3 Mn1 O1 77.57(11) . . ?
O2 Mn1 N1 122.54(14) . . ?
O3 Mn1 N1 84.34(13) . . ?
O1 Mn1 N1 148.70(14) . . ?
O2 Mn1 N3 148.69(14) . . ?
O3 Mn1 N3 124.03(14) . . ?
O1 Mn1 N3 83.79(13) . . ?
N1 Mn1 N3 85.53(15) . . ?
O2 Mn1 N2 84.09(13) . . ?
O3 Mn1 N2 148.17(14) . . ?
O1 Mn1 N2 122.76(13) . . ?
N1 Mn1 N2 85.31(15) . . ?
N3 Mn1 N2 84.93(16) . . ?
O2 Mn1 Dy1 46.14(8) . . ?
O3 Mn1 Dy1 45.99(7) . . ?
O1 Mn1 Dy1 46.25(7) . . ?
N1 Mn1 Dy1 128.79(10) . . ?
N3 Mn1 Dy1 128.51(11) . . ?
N2 Mn1 Dy1 128.36(11) . . ?
O6 Mn2 O5 76.23(11) . . ?
O6 Mn2 O4 77.84(11) . . ?
O5 Mn2 O4 76.73(11) . . ?
O6 Mn2 N6 147.39(13) . . ?
O5 Mn2 N6 125.13(13) . . ?
O4 Mn2 N6 83.55(12) . . ?
O6 Mn2 N4 123.36(13) . . ?
O5 Mn2 N4 83.83(13) . . ?
O4 Mn2 N4 146.81(13) . . ?
N6 Mn2 N4 86.09(14) . . ?
O6 Mn2 N5 84.75(13) . . ?
O5 Mn2 N5 148.13(13) . . ?
O4 Mn2 N5 124.18(14) . . ?
N6 Mn2 N5 83.90(15) . . ?
N4 Mn2 N5 85.70(15) . . ?
O6 Mn2 Dy1 46.34(7) . . ?
O5 Mn2 Dy1 45.64(7) . . ?
O4 Mn2 Dy1 45.76(7) . . ?
N6 Mn2 Dy1 128.13(10) . . ?
N4 Mn2 Dy1 128.26(10) . . ?
N5 Mn2 Dy1 129.32(11) . . ?
O5 Dy1 O4 68.84(10) . . ?
O5 Dy1 O3 178.07(10) . . ?
O4 Dy1 O3 112.08(10) . . ?
O5 Dy1 O2 111.76(10) . . ?
O4 Dy1 O2 175.58(11) . . ?
O3 Dy1 O2 67.46(10) . . ?
O5 Dy1 O1 112.59(10) . . ?
O4 Dy1 O1 106.70(10) . . ?
O3 Dy1 O1 68.93(9) . . ?
O2 Dy1 O1 68.94(10) . . ?
O5 Dy1 O6 67.44(10) . . ?
O4 Dy1 O6 69.27(10) . . ?
O3 Dy1 O6 111.15(10) . . ?
O2 Dy1 O6 115.11(10) . . ?
O1 Dy1 O6 175.80(10) . . ?
O5 Dy1 O8 64.78(9) . . ?
O4 Dy1 O8 125.34(9) . . ?
O3 Dy1 O8 113.57(9) . . ?
O2 Dy1 O8 57.69(9) . . ?
O1 Dy1 O8 116.56(9) . . ?
O6 Dy1 O8 67.42(9) . . ?
O5 Dy1 O11 113.11(9) . . ?
O4 Dy1 O11 116.96(10) . . ?
O3 Dy1 O11 64.97(9) . . ?
O2 Dy1 O11 67.08(9) . . ?
O1 Dy1 O11 125.12(9) . . ?
O6 Dy1 O11 57.43(9) . . ?
O8 Dy1 O11 61.30(9) . . ?
O5 Dy1 Mn1 140.13(7) . . ?
O4 Dy1 Mn1 136.65(7) . . ?
O3 Dy1 Mn1 40.33(7) . . ?
O2 Dy1 Mn1 40.23(7) . . ?
O1 Dy1 Mn1 40.93(6) . . ?
O6 Dy1 Mn1 141.56(7) . . ?
O8 Dy1 Mn1 97.92(6) . . ?
O11 Dy1 Mn1 84.21(6) . . ?
O5 Dy1 Mn2 40.34(7) . . ?
O4 Dy1 Mn2 41.02(7) . . ?
O3 Dy1 Mn2 139.33(7) . . ?
O2 Dy1 Mn2 142.04(7) . . ?
O1 Dy1 Mn2 137.10(6) . . ?
O6 Dy1 Mn2 40.27(7) . . ?
O8 Dy1 Mn2 84.37(6) . . ?
O11 Dy1 Mn2 97.69(6) . . ?
Mn1 Dy1 Mn2 177.551(18) . . ?
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 1.476(6) . ?
C1 C4 1.536(7) . ?
C2 N2 1.471(6) . ?
C2 C4 1.534(7) . ?
C3 N3 1.464(6) . ?
C3 C4 1.560(7) . ?
C4 C5 1.520(6) . ?
C6 N4 1.488(6) . ?
C6 C9 1.513(7) . ?
C7 N5 1.486(6) . ?
C7 C9 1.520(7) . ?
C8 N6 1.472(6) . ?
C8 C9 1.552(6) . ?
C9 C10 1.534(6) . ?
C11 N1 1.291(6) . ?
C11 C12 1.452(6) . ?
C12 C13 1.416(6) . ?
C12 C17 1.421(6) . ?
C13 C14 1.365(7) . ?
C14 C15 1.409(7) . ?
C15 C16 1.362(6) . ?
C16 O7 1.367(5) . ?
C16 C17 1.392(6) . ?
C17 O3 1.349(5) . ?
C18 O7 1.435(5) . ?
C19 N2 1.272(6) . ?
C19 C20 1.445(7) . ?
C20 C21 1.409(7) . ?
C20 C25 1.424(6) . ?
C21 C22 1.343(7) . ?
C22 C23 1.404(7) . ?
C23 C24 1.361(6) . ?
C24 O8 1.375(5) . ?
C24 C25 1.422(6) . ?
C25 O2 1.304(5) . ?
C26 O8 1.408(5) . ?
C27 N3 1.275(6) . ?
C27 C28 1.458(6) . ?
C28 C29 1.402(6) . ?
C28 C33 1.418(6) . ?
C29 C30 1.361(6) . ?
C30 C31 1.408(7) . ?
C31 C32 1.372(6) . ?
C32 O9 1.380(5) . ?
C32 C33 1.415(6) . ?
C33 O1 1.319(5) . ?
C34 O9 1.420(5) . ?
C35 N4 1.283(6) . ?
C35 C36 1.438(6) . ?
C36 C37 1.396(6) . ?
C36 C41 1.455(6) . ?
C37 C38 1.362(7) . ?
C38 C39 1.389(7) . ?
C39 C40 1.364(6) . ?
C40 O10 1.364(5) . ?
C40 C41 1.388(7) . ?
C41 O5 1.329(5) . ?
C42 O10 1.421(5) . ?
C43 N5 1.292(6) . ?
C43 C44 1.453(6) . ?
C44 C45 1.415(6) . ?
C44 C49 1.419(6) . ?
C45 C46 1.365(7) . ?
C46 C47 1.397(7) . ?
C47 C48 1.378(6) . ?
C48 O11 1.381(5) . ?
C48 C49 1.410(6) . ?
C49 O6 1.314(5) . ?
C50 O11 1.430(5) . ?
C51 N6 1.286(6) . ?
C51 C52 1.446(6) . ?
C52 C53 1.409(6) . ?
C52 C57 1.413(6) . ?
C53 C54 1.374(7) . ?
C54 C55 1.402(7) . ?
C55 C56 1.367(6) . ?
C56 O12 1.379(5) . ?
C56 C57 1.423(6) . ?
C57 O4 1.311(5) . ?
C58 O12 1.422(5) . ?
C100 O23 1.379(8) . ?
N1 Mn1 2.181(4) . ?
N2 Mn1 2.205(4) . ?
N3 Mn1 2.187(4) . ?
N4 Mn2 2.188(4) . ?
N5 Mn2 2.206(4) . ?
N6 Mn2 2.183(4) . ?
N10 O21 1.192(8) . ?
N10 O20 1.222(7) . ?
N10 O22 1.227(7) . ?
O1 Mn1 2.169(3) . ?
O1 Dy1 2.392(3) . ?
O2 Mn1 2.140(3) . ?
O2 Dy1 2.389(3) . ?
O3 Mn1 2.144(3) . ?
O3 Dy1 2.383(3) . ?
O4 Mn2 2.174(3) . ?
O4 Dy1 2.373(3) . ?
O5 Mn2 2.146(3) . ?
O5 Dy1 2.371(3) . ?
O6 Mn2 2.142(3) . ?
O6 Dy1 2.397(3) . ?
O8 Dy1 2.884(3) . ?
O11 Dy1 2.896(3) . ?
Mn1 Dy1 3.3067(6) . ?
Mn2 Dy1 3.3074(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139132533
