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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/58/7225829.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_7225829
loop_
_publ_author_name
'Peng, Yan'
'Mereacre, Valeriu'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Multiple superhyperfine fields in a {DyFe2Dy} coordination cluster
 revealed using bulk susceptibility and (57)Fe Mössbauer studies.
;
_journal_issue                   31
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              21469
_journal_page_last               21480
_journal_paper_doi               10.1039/c6cp02942f
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C68 H72 Dy2 Fe2 N4 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H78 Dy2 Fe2 N6 O18'
_chemical_formula_weight         1752.10
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual-space-direct methods'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-06 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.949(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4714(5)
_cell_length_b                   10.5419(2)
_cell_length_c                   24.4309(5)
_cell_measurement_reflns_used    21383
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.2860
_cell_measurement_theta_min      2.6080
_cell_volume                     7305.4(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.37.34, (Agilent Technologies, 2014)
;
_computing_data_collection
;
CrysAlisPro 1.171.37.34, (Agilent Technologies, 2014)
;
_computing_data_reduction
;
CrysAlisPro 1.171.37.34, (Agilent Technologies, 2014)
;
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.701
_diffrn_reflns_theta_min         2.061
_diffrn_source                   'SuperNova (Mo) microfocus X-ray Source'
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Empirical absorption 
correction using spherical harmonics, implemented in 
SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9370
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0290
_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)+(0.0179P)²+12.1389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8445
_reflns_number_total             9370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cp02942f1.cif
_cod_data_source_block           p250504
_cod_depositor_comments
'Adding full bibliography for 7225828--7225829.cif.'
_cod_database_code               7225829
_shelx_shelxl_version_number     2014/7
_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   0.738
_shelx_estimated_absorpt_t_max   0.907
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
Dy1 Dy 0.29759(2) 0.55848(2) 0.42924(2) 0.02121(4) Uani 1 1 d . .
Fe1 Fe 0.24107(2) 0.84209(3) 0.44780(2) 0.02056(7) Uani 1 1 d . .
O1 O 0.29325(6) 0.73645(16) 0.48979(6) 0.0209(3) Uani 1 1 d D .
H1 H 0.3166(9) 0.771(3) 0.4993(11) 0.025 Uiso 1 1 d D U
N1 N 0.22216(8) 0.4275(2) 0.39687(9) 0.0280(5) Uani 1 1 d . .
C1 C 0.18266(10) 0.5152(3) 0.37929(13) 0.0402(7) Uani 1 1 d . .
H1A H 0.1638 0.4775 0.3474 0.048 Uiso 1 1 calc R U
H1B H 0.1619 0.5234 0.4096 0.048 Uiso 1 1 calc R U
C2 C 0.19861(11) 0.6438(3) 0.36389(12) 0.0411(7) Uani 1 1 d . .
H2A H 0.2100 0.6404 0.3268 0.049 Uiso 1 1 calc R U
H2B H 0.1716 0.7031 0.3626 0.049 Uiso 1 1 calc R U
O2 O 0.23452(6) 0.68934(17) 0.40104(6) 0.0254(4) Uani 1 1 d . .
C3 C 0.21123(10) 0.3526(3) 0.44563(11) 0.0331(6) Uani 1 1 d . .
H3A H 0.2354 0.2857 0.4528 0.040 Uiso 1 1 calc R U
H3B H 0.1802 0.3108 0.4380 0.040 Uiso 1 1 calc R U
C4 C 0.21018(9) 0.4364(2) 0.49613(11) 0.0299(6) Uani 1 1 d . .
H4A H 0.1816 0.4902 0.4927 0.036 Uiso 1 1 calc R U
H4B H 0.2092 0.3830 0.5293 0.036 Uiso 1 1 calc R U
O3 O 0.25082(6) 0.51372(16) 0.50112(7) 0.0241(3) Uani 1 1 d . .
C5 C 0.23288(10) 0.3405(3) 0.35244(11) 0.0359(6) Uani 1 1 d . .
H5A H 0.2030 0.3057 0.3348 0.043 Uiso 1 1 calc R U
H5B H 0.2518 0.2686 0.3684 0.043 Uiso 1 1 calc R U
C6 C 0.25949(10) 0.4047(3) 0.30955(11) 0.0327(6) Uani 1 1 d . .
C7 C 0.25536(12) 0.3653(4) 0.25515(12) 0.0494(8) Uani 1 1 d . .
H7A H 0.2337 0.3003 0.2434 0.059 Uiso 1 1 calc R U
C8 C 0.28288(13) 0.4210(4) 0.21840(12) 0.0548(9) Uani 1 1 d . .
H8A H 0.2804 0.3952 0.1810 0.066 Uiso 1 1 calc R U
C9 C 0.31410(12) 0.5147(3) 0.23642(12) 0.0467(8) Uani 1 1 d . .
H9A H 0.3336 0.5544 0.2118 0.056 Uiso 1 1 calc R U
C10 C 0.31641(11) 0.5498(3) 0.29096(11) 0.0368(6) Uani 1 1 d . .
H10A H 0.3381 0.6143 0.3034 0.044 Uiso 1 1 calc R U
N2 N 0.28936(8) 0.4968(2) 0.32729(8) 0.0305(5) Uani 1 1 d . .
O4 O 0.28743(6) 0.91505(16) 0.39978(7) 0.0271(4) Uani 1 1 d . .
O5 O 0.33138(6) 0.74234(17) 0.38607(7) 0.0297(4) Uani 1 1 d . .
C11 C 0.31998(9) 0.8564(2) 0.37780(10) 0.0254(5) Uani 1 1 d . .
C12 C 0.34644(9) 0.9325(2) 0.33854(10) 0.0260(5) Uani 1 1 d . .
C13 C 0.38356(10) 0.8799(3) 0.31394(12) 0.0400(7) Uani 1 1 d . .
H13A H 0.3919 0.7938 0.3210 0.048 Uiso 1 1 calc R U
C14 C 0.40882(11) 0.9514(3) 0.27894(14) 0.0495(9) Uani 1 1 d . .
H14A H 0.4341 0.9134 0.2619 0.059 Uiso 1 1 calc R U
C15 C 0.39773(11) 1.0774(3) 0.26842(13) 0.0430(7) Uani 1 1 d . .
C16 C 0.35990(10) 1.1292(3) 0.29230(12) 0.0400(7) Uani 1 1 d . .
H16A H 0.3512 1.2148 0.2847 0.048 Uiso 1 1 calc R U
C17 C 0.33449(10) 1.0581(3) 0.32715(11) 0.0333(6) Uani 1 1 d . .
H17A H 0.3087 1.0955 0.3434 0.040 Uiso 1 1 calc R U
C18 C 0.42623(13) 1.1570(4) 0.23167(17) 0.0679(12) Uani 1 1 d . .
H18A H 0.4361 1.2357 0.2507 0.102 Uiso 1 1 calc R U
H18B H 0.4069 1.1774 0.1977 0.102 Uiso 1 1 calc R U
H18C H 0.4542 1.1095 0.2229 0.102 Uiso 1 1 calc R U
O6 O 0.31879(6) 0.58553(17) 0.58880(7) 0.0276(4) Uani 1 1 d . .
O7 O 0.34938(6) 0.51851(18) 0.51195(7) 0.0290(4) Uani 1 1 d . .
C19 C 0.35019(9) 0.5306(2) 0.56263(10) 0.0258(5) Uani 1 1 d . .
C20 C 0.39250(9) 0.4809(2) 0.59643(10) 0.0273(5) Uani 1 1 d . .
C21 C 0.41720(11) 0.3789(3) 0.57696(12) 0.0403(7) Uani 1 1 d . .
H21A H 0.4059 0.3372 0.5439 0.048 Uiso 1 1 calc R U
C22 C 0.45816(11) 0.3387(3) 0.60595(13) 0.0463(8) Uani 1 1 d . .
H22A H 0.4741 0.2666 0.5933 0.056 Uiso 1 1 calc R U
C23 C 0.47673(11) 0.3996(3) 0.65271(13) 0.0441(8) Uani 1 1 d . .
C24 C 0.45177(11) 0.5012(3) 0.67174(13) 0.0432(7) Uani 1 1 d . .
H24A H 0.4638 0.5448 0.7040 0.052 Uiso 1 1 calc R U
C25 C 0.40958(10) 0.5400(3) 0.64454(11) 0.0339(6) Uani 1 1 d . .
H25A H 0.3923 0.6075 0.6590 0.041 Uiso 1 1 calc R U
C26 C 0.52377(13) 0.3586(4) 0.68092(16) 0.0694(12) Uani 1 1 d . .
H26A H 0.5218 0.2698 0.6924 0.104 Uiso 1 1 calc R U
H26B H 0.5316 0.4121 0.7133 0.104 Uiso 1 1 calc R U
H26C H 0.5483 0.3675 0.6554 0.104 Uiso 1 1 calc R U
O8 O 0.32695(6) 0.34257(17) 0.42586(7) 0.0287(4) Uani 1 1 d . .
O9 O 0.37511(6) 0.49539(16) 0.40351(7) 0.0264(4) Uani 1 1 d . .
C27 C 0.36740(9) 0.3804(2) 0.41465(10) 0.0248(5) Uani 1 1 d . .
C28 C 0.40674(9) 0.2866(2) 0.41426(10) 0.0260(5) Uani 1 1 d . .
C29 C 0.44805(10) 0.3176(3) 0.39109(12) 0.0361(6) Uani 1 1 d . .
H29A H 0.4520 0.4002 0.3767 0.043 Uiso 1 1 calc R U
C30 C 0.48375(11) 0.2283(3) 0.38892(14) 0.0454(8) Uani 1 1 d . .
H30A H 0.5117 0.2505 0.3725 0.055 Uiso 1 1 calc R U
C31 C 0.47940(11) 0.1087(3) 0.41008(14) 0.0422(7) Uani 1 1 d . .
C32 C 0.43865(12) 0.0791(3) 0.43402(14) 0.0458(8) Uani 1 1 d . .
H32A H 0.4354 -0.0027 0.4495 0.055 Uiso 1 1 calc R U
C33 C 0.40239(10) 0.1664(3) 0.43595(12) 0.0380(6) Uani 1 1 d . .
H33A H 0.3745 0.1435 0.4522 0.046 Uiso 1 1 calc R U
C34 C 0.51759(14) 0.0103(4) 0.40551(18) 0.0680(11) Uani 1 1 d . .
H34A H 0.5205 -0.0419 0.4388 0.102 Uiso 1 1 calc R U
H34B H 0.5476 0.0529 0.4012 0.102 Uiso 1 1 calc R U
H34C H 0.5093 -0.0438 0.3735 0.102 Uiso 1 1 calc R U
N41 N 0.39271(12) 0.8166(3) 0.52042(18) 0.0774(11) Uani 1 1 d . .
C41 C 0.41844(13) 0.7433(4) 0.50727(16) 0.0590(10) Uani 1 1 d . .
C42 C 0.45120(14) 0.6471(5) 0.48962(19) 0.0779(13) Uani 1 1 d . .
H42A H 0.4523 0.5752 0.5151 0.117 Uiso 1 1 calc R U
H42B H 0.4828 0.6841 0.4894 0.117 Uiso 1 1 calc R U
H42C H 0.4404 0.6178 0.4526 0.117 Uiso 1 1 calc R U
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'
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'
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
O2 Dy1 O3 82.35(6) . .
O2 Dy1 O1 68.81(6) . .
O3 Dy1 O1 68.42(6) . .
O2 Dy1 O8 143.76(6) . .
O3 Dy1 O8 93.23(6) . .
O1 Dy1 O8 142.20(6) . .
O2 Dy1 O7 138.35(6) . .
O3 Dy1 O7 71.67(6) . .
O1 Dy1 O7 71.53(6) . .
O8 Dy1 O7 71.35(6) . .
O2 Dy1 O9 141.22(6) . .
O3 Dy1 O9 136.41(6) . .
O1 Dy1 O9 117.92(6) . .
O8 Dy1 O9 54.12(6) . .
O7 Dy1 O9 70.72(6) . .
O2 Dy1 O5 73.97(6) . .
O3 Dy1 O5 138.95(6) . .
O1 Dy1 O5 71.87(6) . .
O8 Dy1 O5 125.41(6) . .
O7 Dy1 O5 105.24(6) . .
O9 Dy1 O5 72.92(6) . .
O2 Dy1 N2 81.89(6) . .
O3 Dy1 N2 131.82(7) . .
O1 Dy1 N2 142.34(6) . .
O8 Dy1 N2 74.47(7) . .
O7 Dy1 N2 139.50(6) . .
O9 Dy1 N2 71.91(6) . .
O5 Dy1 N2 77.78(7) . .
O2 Dy1 N1 68.31(7) . .
O3 Dy1 N1 67.38(6) . .
O1 Dy1 N1 120.95(6) . .
O8 Dy1 N1 76.76(6) . .
O7 Dy1 N1 125.60(7) . .
O9 Dy1 N1 121.02(6) . .
O5 Dy1 N1 129.16(7) . .
N2 Dy1 N1 64.47(7) . .
O3 Fe1 O2 175.84(7) 7_566 .
O3 Fe1 O4 91.59(7) 7_566 .
O2 Fe1 O4 90.49(7) . .
O3 Fe1 O6 92.15(7) 7_566 7_566
O2 Fe1 O6 91.04(7) . 7_566
O4 Fe1 O6 99.86(7) . 7_566
O3 Fe1 O1 82.99(7) 7_566 7_566
O2 Fe1 O1 94.22(7) . 7_566
O4 Fe1 O1 166.68(7) . 7_566
O6 Fe1 O1 92.52(7) 7_566 7_566
O3 Fe1 O1 93.53(7) 7_566 .
O2 Fe1 O1 82.83(7) . .
O4 Fe1 O1 90.91(7) . .
O6 Fe1 O1 167.67(7) 7_566 .
O1 Fe1 O1 77.36(7) 7_566 .
Fe1 O1 Fe1 102.65(7) 7_566 .
Fe1 O1 Dy1 101.28(7) 7_566 .
Fe1 O1 Dy1 100.90(6) . .
Fe1 O1 H1 115(2) 7_566 .
Fe1 O1 H1 118(2) . .
Dy1 O1 H1 117(2) . .
C5 N1 C3 109.4(2) . .
C5 N1 C1 111.9(2) . .
C3 N1 C1 110.8(2) . .
C5 N1 Dy1 109.54(15) . .
C3 N1 Dy1 105.16(15) . .
C1 N1 Dy1 109.81(16) . .
C2 C1 N1 113.5(2) . .
C2 C1 H1A 108.9 . .
N1 C1 H1A 108.9 . .
C2 C1 H1B 108.9 . .
N1 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
O2 C2 C1 111.8(2) . .
O2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
O2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C2 O2 Fe1 133.28(17) . .
C2 O2 Dy1 119.63(16) . .
Fe1 O2 Dy1 106.32(7) . .
N1 C3 C4 111.3(2) . .
N1 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N1 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
O3 C4 C3 109.4(2) . .
O3 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
O3 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
C4 O3 Fe1 123.44(14) . 7_566
C4 O3 Dy1 124.50(14) . .
Fe1 O3 Dy1 106.07(7) 7_566 .
N1 C5 C6 112.4(2) . .
N1 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
N1 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
N2 C6 C7 121.7(3) . .
N2 C6 C5 116.4(2) . .
C7 C6 C5 121.7(3) . .
C8 C7 C6 119.5(3) . .
C8 C7 H7A 120.2 . .
C6 C7 H7A 120.2 . .
C7 C8 C9 119.1(3) . .
C7 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
C8 C9 C10 118.5(3) . .
C8 C9 H9A 120.7 . .
C10 C9 H9A 120.7 . .
N2 C10 C9 122.9(3) . .
N2 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
C6 N2 C10 118.2(2) . .
C6 N2 Dy1 120.04(17) . .
C10 N2 Dy1 121.69(19) . .
C11 O4 Fe1 127.22(16) . .
C11 O5 Dy1 136.24(16) . .
O5 C11 O4 125.8(2) . .
O5 C11 C12 118.5(2) . .
O4 C11 C12 115.8(2) . .
C13 C12 C17 118.7(2) . .
C13 C12 C11 120.7(2) . .
C17 C12 C11 120.6(2) . .
C12 C13 C14 120.6(3) . .
C12 C13 H13A 119.7 . .
C14 C13 H13A 119.7 . .
C15 C14 C13 120.9(3) . .
C15 C14 H14A 119.5 . .
C13 C14 H14A 119.5 . .
C16 C15 C14 118.3(3) . .
C16 C15 C18 120.6(3) . .
C14 C15 C18 121.1(3) . .
C15 C16 C17 120.9(3) . .
C15 C16 H16A 119.5 . .
C17 C16 H16A 119.5 . .
C16 C17 C12 120.5(3) . .
C16 C17 H17A 119.8 . .
C12 C17 H17A 119.8 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C19 O6 Fe1 123.51(15) . 7_566
C19 O7 Dy1 140.11(16) . .
O7 C19 O6 126.1(2) . .
O7 C19 C20 117.3(2) . .
O6 C19 C20 116.5(2) . .
C25 C20 C21 119.2(2) . .
C25 C20 C19 121.3(2) . .
C21 C20 C19 119.3(2) . .
C22 C21 C20 119.5(3) . .
C22 C21 H21A 120.3 . .
C20 C21 H21A 120.3 . .
C23 C22 C21 122.0(3) . .
C23 C22 H22A 119.0 . .
C21 C22 H22A 119.0 . .
C22 C23 C24 117.9(3) . .
C22 C23 C26 120.4(3) . .
C24 C23 C26 121.7(3) . .
C25 C24 C23 121.1(3) . .
C25 C24 H24A 119.5 . .
C23 C24 H24A 119.5 . .
C20 C25 C24 120.2(3) . .
C20 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 O8 Dy1 91.95(15) . .
C27 O9 Dy1 91.61(14) . .
O9 C27 O8 121.6(2) . .
O9 C27 C28 119.2(2) . .
O8 C27 C28 119.1(2) . .
O9 C27 Dy1 61.31(12) . .
O8 C27 Dy1 60.85(13) . .
C28 C27 Dy1 172.87(17) . .
C33 C28 C29 118.6(2) . .
C33 C28 C27 120.8(2) . .
C29 C28 C27 120.6(2) . .
C28 C29 C30 120.3(3) . .
C28 C29 H29A 119.9 . .
C30 C29 H29A 119.9 . .
C31 C30 C29 121.2(3) . .
C31 C30 H30A 119.4 . .
C29 C30 H30A 119.4 . .
C30 C31 C32 118.3(3) . .
C30 C31 C34 120.9(3) . .
C32 C31 C34 120.8(3) . .
C31 C32 C33 121.4(3) . .
C31 C32 H32A 119.3 . .
C33 C32 H32A 119.3 . .
C28 C33 C32 120.2(3) . .
C28 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N41 C41 C42 179.0(5) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.3215(17) .
Dy1 O3 2.3416(16) .
Dy1 O1 2.3990(17) .
Dy1 O8 2.4285(18) .
Dy1 O7 2.4332(17) .
Dy1 O9 2.4388(17) .
Dy1 O5 2.4434(17) .
Dy1 N2 2.566(2) .
Dy1 N1 2.618(2) .
Fe1 O3 1.9676(17) 7_566
Fe1 O2 1.9738(17) .
Fe1 O4 1.9944(17) .
Fe1 O6 2.0058(17) 7_566
Fe1 O1 2.0548(16) 7_566
Fe1 O1 2.0584(17) .
O1 Fe1 2.0548(16) 7_566
O1 H1 0.77(2) .
N1 C5 1.473(3) .
N1 C3 1.484(3) .
N1 C1 1.490(3) .
C1 C2 1.489(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O2 1.393(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.520(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O3 1.412(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
O3 Fe1 1.9677(17) 7_566
C5 C6 1.506(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N2 1.338(4) .
C6 C7 1.387(4) .
C7 C8 1.373(5) .
C7 H7A 0.9500 .
C8 C9 1.375(5) .
C8 H8A 0.9500 .
C9 C10 1.379(4) .
C9 H9A 0.9500 .
C10 N2 1.346(3) .
C10 H10A 0.9500 .
O4 C11 1.271(3) .
O5 C11 1.258(3) .
C11 C12 1.502(3) .
C12 C13 1.377(4) .
C12 C17 1.389(4) .
C13 C14 1.387(4) .
C13 H13A 0.9500 .
C14 C15 1.385(4) .
C14 H14A 0.9500 .
C15 C16 1.381(4) .
C15 C18 1.515(4) .
C16 C17 1.384(4) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
O6 C19 1.281(3) .
O6 Fe1 2.0058(17) 7_566
O7 C19 1.243(3) .
C19 C20 1.495(3) .
C20 C25 1.381(4) .
C20 C21 1.392(4) .
C21 C22 1.378(4) .
C21 H21A 0.9500 .
C22 C23 1.376(5) .
C22 H22A 0.9500 .
C23 C24 1.387(4) .
C23 C26 1.515(4) .
C24 C25 1.384(4) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O8 C27 1.271(3) .
O9 C27 1.266(3) .
C27 C28 1.495(3) .
C28 C33 1.383(4) .
C28 C29 1.388(4) .
C29 C30 1.390(4) .
C29 H29A 0.9500 .
C30 C31 1.373(4) .
C30 H30A 0.9500 .
C31 C32 1.379(5) .
C31 C34 1.513(4) .
C32 C33 1.386(4) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
N41 C41 1.130(5) .
C41 C42 1.467(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N41 0.77(2) 2.24(2) 2.988(4) 164(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139202367
