#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:50:45 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180237 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/23/7112370.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_7112370
loop_
_publ_author_name
'Xiang, Hua'
'Mereacre, Valeriu'
'Lan, Yanhua'
'Lu, Tong-Bu'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Direct observation of the role of lanthanides in stabilizing a
 ferromagnetic spin orientation in a weak Fe(III)-Fe(III) antiferromagnet.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7385
_journal_page_last               7387
_journal_paper_doi               10.1039/c3cc42416b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C38.5 H35 Dy2 Fe2 N6 O28, 6(C2 H3 N)'
_chemical_formula_sum            'C50.5 H53 Dy2 Fe2 N12 O28'
_chemical_formula_weight         1712.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.813(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7598(8)
_cell_length_b                   20.0249(14)
_cell_length_c                   15.3646(11)
_cell_measurement_reflns_used    13519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.35
_cell_volume                     3240.4(4)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20285
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.811
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7262
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+2.8605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                6504
_reflns_number_total             7262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42416b.txt
_cod_data_source_block           fe2dy2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7112370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.531054(11) 0.384738(6) 0.645224(9) 0.02823(5) Uani 1 1 d . . .
Fe1 Fe 0.35550(3) 0.481403(18) 0.47258(2) 0.02367(8) Uani 1 1 d . . .
O1 O 0.53183(16) 0.43593(9) 0.50349(12) 0.0261(4) Uani 1 1 d D . .
H1 H 0.550(3) 0.4082(15) 0.4644(19) 0.031 Uiso 1 1 d D . .
O2 O 0.20779(15) 0.53236(9) 0.49501(12) 0.0270(4) Uani 1 1 d . . .
C1 C 0.1747(2) 0.51681(13) 0.57048(17) 0.0262(5) Uani 1 1 d . . .
C2 C 0.2472(2) 0.46845(13) 0.62571(17) 0.0260(5) Uani 1 1 d . . .
O3 O 0.34710(16) 0.44434(9) 0.59401(12) 0.0262(4) Uani 1 1 d . . .
C3 C 0.2131(3) 0.44786(15) 0.70323(18) 0.0329(6) Uani 1 1 d . . .
H3A H 0.2626 0.4153 0.7397 0.039 Uiso 1 1 calc R . .
C4 C 0.1051(3) 0.47501(17) 0.7285(2) 0.0418(7) Uani 1 1 d . . .
H4A H 0.0808 0.4599 0.7812 0.050 Uiso 1 1 calc R . .
C5 C 0.0353(3) 0.52280(18) 0.6777(2) 0.0425(7) Uani 1 1 d . . .
H5A H -0.0372 0.5409 0.6955 0.051 Uiso 1 1 calc R . .
C6 C 0.0690(2) 0.54603(15) 0.59845(19) 0.0334(6) Uani 1 1 d . . .
C7 C -0.0040(3) 0.59699(17) 0.5491(2) 0.0400(7) Uani 1 1 d . . .
H7A H -0.0750 0.6133 0.5706 0.048 Uiso 1 1 calc R . .
N1 N 0.0178(2) 0.62296(13) 0.47762(18) 0.0398(6) Uani 1 1 d D B .
H11 H 0.084(3) 0.6109(17) 0.459(2) 0.048 Uiso 1 1 d D . .
C8 C -0.0619(4) 0.67680(18) 0.4294(2) 0.0573(10) Uani 1 1 d D . .
H8A H -0.0408 0.6829 0.3701 0.069 Uiso 0.74 1 calc PR A 1
H8B H -0.1524 0.6639 0.4205 0.069 Uiso 0.74 1 calc PR A 1
H8C H -0.1510 0.6612 0.4185 0.069 Uiso 0.26 1 calc PR A 2
H8D H -0.0388 0.6814 0.3705 0.069 Uiso 0.26 1 calc PR A 2
C9A C -0.0417(9) 0.7402(4) 0.4789(9) 0.0329(16) Uani 0.74 1 d PD B 1
C10A C 0.0327(9) 0.7930(5) 0.4753(8) 0.060(3) Uani 0.74 1 d PD B 1
H10A H 0.0904 0.7983 0.4365 0.072 Uiso 0.74 1 calc PR B 1
C11A C 0.0100(8) 0.8397(4) 0.5400(6) 0.054(2) Uani 0.74 1 d PD B 1
H11A H 0.0476 0.8825 0.5522 0.065 Uiso 0.74 1 calc PR B 1
C12A C -0.0745(7) 0.8110(3) 0.5794(4) 0.0551(15) Uani 0.74 1 d PD B 1
H12A H -0.1051 0.8301 0.6277 0.066 Uiso 0.74 1 calc PR B 1
O4A O -0.1120(4) 0.75095(17) 0.5422(2) 0.0480(8) Uani 0.74 1 d PD B 1
C9B C -0.059(3) 0.7453(14) 0.469(3) 0.0329(16) Uani 0.26 1 d PD B 2
C10B C -0.1517(16) 0.7692(7) 0.5060(10) 0.0480(8) Uani 0.26 1 d PD B 2
H10B H -0.2348 0.7509 0.4979 0.058 Uiso 0.26 1 calc PR B 2
C11B C -0.108(2) 0.8257(9) 0.5593(13) 0.0551(15) Uani 0.26 1 d PD B 2
H11B H -0.1559 0.8548 0.5890 0.066 Uiso 0.26 1 calc PR B 2
C12B C 0.014(2) 0.8282(14) 0.558(2) 0.054(2) Uani 0.26 1 d PD B 2
H12B H 0.0731 0.8575 0.5934 0.065 Uiso 0.26 1 calc PR B 2
O4B O 0.0464(19) 0.7838(10) 0.4989(17) 0.060(3) Uani 0.26 1 d PD B 2
O5 O 0.37328(16) 0.51009(9) 0.34946(12) 0.0275(4) Uani 1 1 d . . .
C13 C 0.3390(2) 0.46230(14) 0.28887(18) 0.0289(5) Uani 1 1 d . . .
C14 C 0.2850(2) 0.40491(15) 0.31914(19) 0.0322(6) Uani 1 1 d . . .
O6 O 0.27862(17) 0.40336(9) 0.40574(12) 0.0290(4) Uani 1 1 d . . .
C15 C 0.2410(3) 0.35403(18) 0.2600(2) 0.0467(8) Uani 1 1 d . . .
H15A H 0.2040 0.3153 0.2798 0.056 Uiso 1 1 calc R . .
C16 C 0.2511(4) 0.3596(2) 0.1708(2) 0.0597(10) Uani 1 1 d . . .
H16A H 0.2178 0.3252 0.1301 0.072 Uiso 1 1 calc R . .
C17 C 0.3082(4) 0.4138(2) 0.1414(2) 0.0540(9) Uani 1 1 d . . .
H17A H 0.3158 0.4164 0.0809 0.065 Uiso 1 1 calc R . .
C18 C 0.3560(3) 0.46602(16) 0.20114(19) 0.0386(7) Uani 1 1 d . . .
C19 C 0.4267(3) 0.51909(17) 0.1707(2) 0.0422(7) Uani 1 1 d . . .
H19A H 0.4323 0.5183 0.1098 0.051 Uiso 1 1 calc R . .
O7 O 0.48089(19) 0.56554(11) 0.21627(13) 0.0372(4) Uani 1 1 d . . .
N3 N 0.4459(3) 0.26592(13) 0.7212(2) 0.0472(7) Uani 1 1 d . . .
O8 O 0.37596(19) 0.31673(10) 0.70674(15) 0.0395(5) Uani 1 1 d . . .
O9 O 0.5544(2) 0.27114(11) 0.70158(19) 0.0535(6) Uani 1 1 d . . .
O10 O 0.4123(3) 0.21419(13) 0.7520(2) 0.0704(8) Uani 1 1 d . . .
N4 N 0.7939(3) 0.34867(18) 0.7012(3) 0.0625(9) Uani 1 1 d . . .
O11 O 0.7324(2) 0.37295(13) 0.75514(19) 0.0549(7) Uani 1 1 d . . .
O12 O 0.7370(2) 0.34462(13) 0.62058(19) 0.0541(6) Uani 1 1 d . . .
O13 O 0.9043(3) 0.3312(2) 0.7258(3) 0.1087(14) Uani 1 1 d . . .
O14 O 0.4258(2) 0.31332(12) 0.52683(17) 0.0474(5) Uani 1 1 d D . .
H141 H 0.426(7) 0.269(2) 0.502(5) 0.071 Uiso 0.75 1 d PD C 1
H142 H 0.371(4) 0.327(2) 0.482(2) 0.071 Uiso 1 1 d D . .
C20B C 0.4236(16) 0.2475(7) 0.4971(11) 0.046(3) Uiso 0.25 1 d P D 2
H20A H 0.3598 0.2430 0.4420 0.068 Uiso 0.25 1 calc PR D 2
H20B H 0.4023 0.2178 0.5425 0.068 Uiso 0.25 1 calc PR D 2
H20C H 0.5073 0.2356 0.4860 0.068 Uiso 0.25 1 calc PR D 2
N21 N 0.6071(3) 0.34965(18) 0.3783(2) 0.0587(8) Uani 1 1 d D . .
C21 C 0.6354(3) 0.2971(2) 0.3625(2) 0.0509(8) Uani 1 1 d D . .
C22 C 0.6728(4) 0.2288(2) 0.3454(4) 0.0805(15) Uani 1 1 d D . .
H22A H 0.6745 0.2239 0.2822 0.121 Uiso 1 1 calc R . .
H22B H 0.6115 0.1973 0.3614 0.121 Uiso 1 1 calc R . .
H22C H 0.7574 0.2196 0.3812 0.121 Uiso 1 1 calc R . .
N22 N 0.1927(6) 0.0062(2) 0.5609(2) 0.1023(16) Uani 1 1 d . . .
C23 C 0.1930(5) 0.0487(2) 0.6090(3) 0.0742(13) Uani 1 1 d . . .
C24 C 0.1890(5) 0.1021(2) 0.6737(3) 0.0767(14) Uani 1 1 d . . .
H24A H 0.1123 0.1290 0.6542 0.115 Uiso 1 1 calc R . .
H24B H 0.2642 0.1305 0.6782 0.115 Uiso 1 1 calc R . .
H24C H 0.1878 0.0824 0.7319 0.115 Uiso 1 1 calc R . .
N23A N 0.4427(10) 0.1788(4) 0.4918(8) 0.183(5) Uani 0.75 1 d PDU E 1
C25A C 0.4377(9) 0.1253(4) 0.4716(6) 0.104(3) Uani 0.75 1 d PDU E 1
C26A C 0.4313(8) 0.0590(4) 0.4288(6) 0.103(2) Uani 0.75 1 d PDU E 1
H26A H 0.3874 0.0629 0.3664 0.154 Uiso 0.75 1 calc PR E 1
H26B H 0.3847 0.0281 0.4598 0.154 Uiso 0.75 1 calc PR E 1
H26C H 0.5175 0.0421 0.4316 0.154 Uiso 0.75 1 calc PR E 1
N23B N 0.483(6) 0.066(3) 0.590(3) 0.33(2) Uiso 0.25 1 d PDU F 2
C25B C 0.505(6) 0.070(3) 0.520(3) 0.242(19) Uiso 0.25 1 d PDU F 2
C26B C 0.553(2) 0.1000(10) 0.4459(14) 0.077(5) Uiso 0.25 1 d PDU F 2
H26D H 0.6277 0.1274 0.4695 0.115 Uiso 0.25 1 calc PR F 2
H26E H 0.4865 0.1281 0.4109 0.115 Uiso 0.25 1 calc PR F 2
H26F H 0.5761 0.0647 0.4079 0.115 Uiso 0.25 1 calc PR F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Dy1 O5 83.50(6) . 3_666
O3 Dy1 O7 83.62(7) . 3_666
O5 Dy1 O7 72.27(6) 3_666 3_666
O3 Dy1 O14 79.14(8) . .
O5 Dy1 O14 134.21(7) 3_666 .
O7 Dy1 O14 145.32(8) 3_666 .
O3 Dy1 O1 68.47(6) . .
O5 Dy1 O1 64.23(6) 3_666 .
O7 Dy1 O1 129.96(7) 3_666 .
O14 Dy1 O1 69.98(7) . .
O3 Dy1 O9 128.68(7) . .
O5 Dy1 O9 144.94(7) 3_666 .
O7 Dy1 O9 95.38(8) 3_666 .
O14 Dy1 O9 73.21(9) . .
O1 Dy1 O9 134.57(8) . .
O3 Dy1 O12 148.64(7) . .
O5 Dy1 O12 84.00(8) 3_666 .
O7 Dy1 O12 119.37(9) 3_666 .
O14 Dy1 O12 89.36(9) . .
O1 Dy1 O12 80.20(7) . .
O9 Dy1 O12 73.63(8) . .
O3 Dy1 O11 148.60(8) . .
O5 Dy1 O11 75.17(7) 3_666 .
O7 Dy1 O11 68.19(9) 3_666 .
O14 Dy1 O11 132.14(9) . .
O1 Dy1 O11 119.60(7) . .
O9 Dy1 O11 69.79(8) . .
O12 Dy1 O11 51.84(10) . .
O3 Dy1 O8 79.47(6) . .
O5 Dy1 O8 143.63(7) 3_666 .
O7 Dy1 O8 74.07(7) 3_666 .
O14 Dy1 O8 73.33(8) . .
O1 Dy1 O8 134.74(7) . .
O9 Dy1 O8 51.67(7) . .
O12 Dy1 O8 125.18(7) . .
O11 Dy1 O8 104.52(8) . .
O6 Fe1 O2 103.59(8) . .
O6 Fe1 O5 81.19(7) . .
O2 Fe1 O5 104.45(7) . .
O6 Fe1 O3 95.56(8) . .
O2 Fe1 O3 80.78(7) . .
O5 Fe1 O3 174.33(7) . .
O6 Fe1 O1 156.03(8) . 3_666
O2 Fe1 O1 91.09(7) . 3_666
O5 Fe1 O1 76.80(7) . 3_666
O3 Fe1 O1 105.55(8) . 3_666
O6 Fe1 O1 92.19(8) . .
O2 Fe1 O1 156.72(8) . .
O5 Fe1 O1 94.69(7) . .
O3 Fe1 O1 80.75(7) . .
O1 Fe1 O1 80.37(8) 3_666 .
Fe1 O1 Fe1 99.63(8) 3_666 .
Fe1 O1 Dy1 107.12(8) 3_666 .
Fe1 O1 Dy1 102.83(7) . .
Fe1 O1 H1 116(2) 3_666 .
Fe1 O1 H1 116(2) . .
Dy1 O1 H1 113(2) . .
C1 O2 Fe1 113.77(15) . .
O2 C1 C2 118.3(2) . .
O2 C1 C6 123.1(2) . .
C2 C1 C6 118.6(2) . .
O3 C2 C3 125.1(2) . .
O3 C2 C1 114.2(2) . .
C3 C2 C1 120.7(2) . .
C2 O3 Fe1 112.83(15) . .
C2 O3 Dy1 138.52(16) . .
Fe1 O3 Dy1 107.85(7) . .
C2 C3 C4 120.2(3) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C5 C4 C3 120.3(3) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 121.0(3) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C7 C6 C5 119.1(3) . .
C7 C6 C1 121.8(3) . .
C5 C6 C1 119.1(3) . .
N1 C7 C6 125.1(3) . .
N1 C7 H7A 117.4 . .
C6 C7 H7A 117.4 . .
C7 N1 C8 122.5(3) . .
C7 N1 H11 119(3) . .
C8 N1 H11 118(3) . .
C9A C8 N1 111.1(5) . .
N1 C8 C9B 120.2(16) . .
C9A C8 H8A 109.4 . .
N1 C8 H8A 109.4 . .
C9A C8 H8B 109.4 . .
N1 C8 H8B 109.4 . .
C9B C8 H8B 103.5 . .
H8A C8 H8B 108.0 . .
N1 C8 H8C 107.3 . .
C9B C8 H8C 107.3 . .
N1 C8 H8D 107.3 . .
H8C C8 H8D 106.9 . .
C10A C9A O4A 109.3(6) . .
C10A C9A C8 133.4(11) . .
O4A C9A C8 117.3(9) . .
C9A C10A C11A 107.5(9) . .
C9A C10A H10A 126.3 . .
C11A C10A H10A 126.3 . .
C12A C11A C10A 105.5(7) . .
C12A C11A H11A 127.2 . .
C10A C11A H11A 127.2 . .
C11A C12A O4A 111.3(6) . .
C11A C12A H12A 124.3 . .
O4A C12A H12A 124.3 . .
C12A O4A C9A 106.2(5) . .
C10B C9B O4B 107.0(13) . .
C10B C9B C8 123(2) . .
O4B C9B C8 127(2) . .
C9B C10B C11B 110.3(15) . .
C9B C10B H10B 124.9 . .
C11B C10B H10B 124.9 . .
C12B C11B C10B 103.3(18) . .
C12B C11B H11B 128.4 . .
C10B C11B H11B 128.4 . .
C11B C12B O4B 112(2) . .
C11B C12B H12B 124.0 . .
O4B C12B H12B 124.0 . .
C12B O4B C9B 106.7(19) . .
C13 O5 Fe1 112.55(15) . .
C13 O5 Dy1 136.69(16) . 3_666
Fe1 O5 Dy1 110.38(8) . 3_666
O5 C13 C18 124.2(2) . .
O5 C13 C14 115.4(2) . .
C18 C13 C14 120.4(3) . .
O6 C14 C15 123.6(3) . .
O6 C14 C13 116.9(2) . .
C15 C14 C13 119.5(3) . .
C14 O6 Fe1 113.49(16) . .
C14 C15 C16 119.9(3) . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C17 C16 C15 121.1(3) . .
C17 C16 H16A 119.4 . .
C15 C16 H16A 119.4 . .
C16 C17 C18 119.9(3) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C13 C18 C17 118.9(3) . .
C13 C18 C19 122.3(3) . .
C17 C18 C19 118.7(3) . .
O7 C19 C18 126.2(3) . .
O7 C19 H19A 116.9 . .
C18 C19 H19A 116.9 . .
C19 O7 Dy1 135.80(19) . 3_666
O10 N3 O8 122.7(3) . .
O10 N3 O9 121.4(3) . .
O8 N3 O9 115.9(2) . .
N3 O8 Dy1 94.97(16) . .
N3 O9 Dy1 97.42(16) . .
O13 N4 O11 121.0(4) . .
O13 N4 O12 122.0(4) . .
O11 N4 O12 117.0(3) . .
N4 O11 Dy1 95.3(2) . .
N4 O12 Dy1 95.7(2) . .
C20B O14 Dy1 141.6(7) . .
Dy1 O14 H141 144(4) . .
C20B O14 H142 95(3) . .
Dy1 O14 H142 123(3) . .
H141 O14 H142 93(5) . .
O14 C20B H20A 109.5 . .
O14 C20B H20B 109.5 . .
H20A C20B H20B 109.5 . .
O14 C20B H20C 109.5 . .
H141 C20B H20C 103.7 . .
H20A C20B H20C 109.5 . .
H20B C20B H20C 109.5 . .
N21 C21 C22 178.0(5) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N22 C23 C24 177.2(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N23A C25A C26A 169.8(12) . .
N23B C25B C26B 157(6) . .
C25B C26B H26D 109.5 . .
C25B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C25B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O3 2.3072(17) .
Dy1 O5 2.3382(18) 3_666
Dy1 O7 2.377(2) 3_666
Dy1 O14 2.407(2) .
Dy1 O1 2.4084(18) .
Dy1 O9 2.429(2) .
Dy1 O12 2.458(2) .
Dy1 O11 2.470(2) .
Dy1 O8 2.486(2) .
Fe1 O6 1.9579(19) .
Fe1 O2 1.9774(17) .
Fe1 O5 2.0232(18) .
Fe1 O3 2.0271(18) .
Fe1 O1 2.0403(18) 3_666
Fe1 O1 2.0701(17) .
O1 Fe1 2.0404(18) 3_666
O1 H1 0.87(3) .
O2 C1 1.318(3) .
C1 C2 1.413(4) .
C1 C6 1.421(3) .
C2 O3 1.356(3) .
C2 C3 1.380(4) .
C3 C4 1.408(4) .
C3 H3A 0.9500 .
C4 C5 1.360(5) .
C4 H4A 0.9500 .
C5 C6 1.418(5) .
C5 H5A 0.9500 .
C6 C7 1.411(4) .
C7 N1 1.279(5) .
C7 H7A 0.9500 .
N1 C8 1.479(4) .
N1 H11 0.85(3) .
C8 C9A 1.474(6) .
C8 C9B 1.497(14) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 H8C 0.9900 .
C8 H8D 0.9900 .
C9A C10A 1.333(14) .
C9A O4A 1.366(13) .
C10A C11A 1.422(11) .
C10A H10A 0.9500 .
C11A C12A 1.323(8) .
C11A H11A 0.9500 .
C12A O4A 1.357(7) .
C12A H12A 0.9500 .
C9B C10B 1.34(3) .
C9B O4B 1.37(2) .
C10B C11B 1.419(18) .
C10B H10B 0.9500 .
C11B C12B 1.329(17) .
C11B H11B 0.9500 .
C12B O4B 1.36(2) .
C12B H12B 0.9500 .
O5 C13 1.333(3) .
O5 Dy1 2.3382(18) 3_666
C13 C18 1.399(4) .
C13 C14 1.410(4) .
C14 O6 1.346(3) .
C14 C15 1.382(4) .
C15 C16 1.401(5) .
C15 H15A 0.9500 .
C16 C17 1.369(5) .
C16 H16A 0.9500 .
C17 C18 1.417(4) .
C17 H17A 0.9500 .
C18 C19 1.440(4) .
C19 O7 1.236(4) .
C19 H19A 0.9500 .
O7 Dy1 2.377(2) 3_666
N3 O10 1.224(3) .
N3 O8 1.258(3) .
N3 O9 1.269(3) .
N4 O13 1.221(4) .
N4 O11 1.260(4) .
N4 O12 1.267(4) .
O14 C20B 1.392(14) .
O14 H141 0.96(4) .
O14 H142 0.86(3) .
C20B H141 0.44(4) .
C20B H20A 0.9800 .
C20B H20B 0.9800 .
C20B H20C 0.9800 .
N21 C21 1.136(5) .
C21 C22 1.464(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
N22 C23 1.126(6) .
C23 C24 1.467(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
N23A C25A 1.114(8) .
C25A C26A 1.476(9) .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
N23B C25B 1.141(17) .
C25B C26B 1.474(17) .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 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 N21 0.87(3) 1.96(3) 2.824(4) 174(3)
N1 H11 O2 0.85(3) 2.06(3) 2.705(3) 132(3)
O14 H141 N23A 0.96(4) 1.83(4) 2.761(7) 162(7)
O14 H142 O6 0.86(3) 2.05(4) 2.831(3) 151(4)
