#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:25:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179376 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/73/4327342.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_4327342
loop_
_publ_author_name
'Albert Figuerola'
'Joan Ribas'
'David Casanova'
'Miguel Maestro'
'Santiago Alvarez'
'Carmen Diaz'
_publ_section_title
;
 Magnetism of Cyano-Bridged Ln3+-M3+ Complexes. Part II: One-Dimensional
 Complexes (Ln3+ = Eu, Tb, Dy, Ho, Er, Tm; M3+ = Fe or Co) with bpy as
 Blocking Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6949
_journal_page_last               6958
_journal_paper_doi               10.1021/ic050650+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'C32 H30 Dy2 Fe2 N16 O8, 4 (H2 O), 3 (C10 H8 N2)'
_chemical_formula_sum            'C62 H72 Dy2 Fe2 N22 O16'
_chemical_formula_weight         1818.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.2860(10)
_cell_angle_beta                 84.2840(10)
_cell_angle_gamma                63.9940(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7403(8)
_cell_length_b                   10.6329(8)
_cell_length_c                   19.9447(16)
_cell_measurement_temperature    298(2)
_cell_volume                     1841.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11964
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.6125
_exptl_absorpt_correction_T_min  0.4536
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       Block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+0.6402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                7666
_reflns_number_total             8387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0506502Bsi20050427_121801_03.cif
_cod_data_source_block           complex3
_cod_database_code               4327342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.214856(12) 0.408826(11) 0.254887(6) 0.02029(5) Uani 1 1 d . . .
Fe1 Fe 0.76918(4) -0.04461(3) 0.273006(18) 0.02201(8) Uani 1 1 d . . .
O1 O 0.3598(2) 0.5330(2) 0.26705(11) 0.0292(4) Uani 1 1 d . . .
H1A H 0.409(4) 0.515(4) 0.3038(18) 0.044 Uiso 1 1 d . . .
H1B H 0.321(4) 0.605(4) 0.2635(18) 0.044 Uiso 1 1 d . . .
O2 O 0.2131(3) 0.4236(2) 0.37321(10) 0.0341(4) Uani 1 1 d . . .
H2A H 0.257(4) 0.352(4) 0.3946(18) 0.051 Uiso 1 1 d . . .
H2B H 0.235(4) 0.489(4) 0.3876(18) 0.051 Uiso 1 1 d . . .
O3 O 0.1817(3) 0.2138(2) 0.31531(12) 0.0399(5) Uani 1 1 d . . .
H3A H 0.236(5) 0.176(4) 0.349(2) 0.060 Uiso 1 1 d . . .
H3B H 0.141(5) 0.181(4) 0.308(2) 0.060 Uiso 1 1 d . . .
O4 O 0.2394(3) 0.5138(2) 0.14785(10) 0.0444(5) Uani 1 1 d . . .
H4A H 0.2250 0.5949 0.1511 0.067 Uiso 1 1 calc R . .
H4B H 0.2222 0.5040 0.1208 0.067 Uiso 1 1 d R . .
N8 N 0.0249(3) 0.6527(2) 0.26922(12) 0.0315(5) Uani 1 1 d . . .
N1 N -0.0243(2) 0.4116(2) 0.21601(11) 0.0277(5) Uani 1 1 d . . .
N2 N 0.2558(3) 0.2421(2) 0.16513(11) 0.0323(5) Uani 1 1 d . . .
N3 N 0.4782(3) 0.2351(2) 0.27189(12) 0.0311(5) Uani 1 1 d . . .
N6 N 0.8280(4) -0.0061(3) 0.11852(15) 0.0586(8) Uani 1 1 d . . .
N5 N 0.9982(3) 0.0785(3) 0.28956(13) 0.0393(6) Uani 1 1 d . . .
N4 N 0.6986(3) -0.0781(3) 0.42709(14) 0.0490(7) Uani 1 1 d . . .
N7 N 0.5366(4) -0.1592(3) 0.25471(18) 0.0576(8) Uani 1 1 d . . .
N10 N 0.2567(3) 0.6480(3) 0.41139(12) 0.0348(5) Uani 1 1 d . . .
N9 N 0.5435(3) 0.4511(3) 0.38300(14) 0.0437(6) Uani 1 1 d . . .
N1S N 0.1106(6) 0.3726(4) 0.93356(18) 0.0810(12) Uani 1 1 d . . .
C1 C -0.1620(3) 0.4956(3) 0.24179(15) 0.0353(6) Uani 1 1 d . . .
H1C H -0.1673 0.5568 0.2727 0.042 Uiso 1 1 calc R . .
C2 C -0.2967(4) 0.4973(4) 0.22537(18) 0.0447(8) Uani 1 1 d . . .
H2C H -0.3898 0.5589 0.2444 0.054 Uiso 1 1 calc R . .
C3 C -0.2915(4) 0.4077(4) 0.18084(19) 0.0525(9) Uani 1 1 d . . .
H3C H -0.3808 0.4060 0.1692 0.063 Uiso 1 1 calc R . .
C4 C -0.1511(4) 0.3191(4) 0.15322(18) 0.0471(8) Uani 1 1 d . . .
H4C H -0.1451 0.2573 0.1225 0.056 Uiso 1 1 calc R . .
C5 C -0.0171(3) 0.3224(3) 0.17147(14) 0.0319(6) Uani 1 1 d . . .
C6 C 0.1355(3) 0.2302(3) 0.14347(14) 0.0324(6) Uani 1 1 d . . .
C7 C 0.1558(5) 0.1378(4) 0.09549(18) 0.0537(9) Uani 1 1 d . . .
H7A H 0.0715 0.1307 0.0813 0.064 Uiso 1 1 calc R . .
C8 C 0.2987(5) 0.0576(4) 0.06918(19) 0.0600(10) Uani 1 1 d . . .
H8A H 0.3127 -0.0046 0.0372 0.072 Uiso 1 1 calc R . .
C9 C 0.4210(5) 0.0698(3) 0.09042(17) 0.0526(9) Uani 1 1 d . . .
H9A H 0.5196 0.0165 0.0731 0.063 Uiso 1 1 calc R . .
C10 C 0.3953(4) 0.1630(3) 0.13806(15) 0.0421(7) Uani 1 1 d . . .
H10A H 0.4788 0.1715 0.1522 0.051 Uiso 1 1 calc R . .
C11 C 0.5920(3) 0.1358(3) 0.27289(13) 0.0257(5) Uani 1 1 d . . .
C13 C 0.9120(3) 0.0348(3) 0.28427(13) 0.0271(5) Uani 1 1 d . . .
C12 C 0.7294(3) -0.0678(3) 0.37034(15) 0.0311(6) Uani 1 1 d . . .
C15 C 0.6251(3) -0.1198(3) 0.26076(15) 0.0327(6) Uani 1 1 d . . .
C14 C 0.8044(3) -0.0198(3) 0.17542(15) 0.0347(6) Uani 1 1 d . . .
C16 C 0.9339(3) -0.2333(3) 0.27153(13) 0.0264(5) Uani 1 1 d . . .
C26 C 0.1145(4) 0.7492(3) 0.41889(15) 0.0386(7) Uani 1 1 d . . .
H26A H 0.0335 0.7275 0.4141 0.046 Uiso 1 1 calc R . .
C25 C 0.0806(4) 0.8838(3) 0.43334(16) 0.0432(7) Uani 1 1 d . . .
H25A H -0.0201 0.9507 0.4387 0.052 Uiso 1 1 calc R . .
C24 C 0.2007(4) 0.9153(4) 0.43951(18) 0.0501(8) Uani 1 1 d . . .
H24A H 0.1825 1.0051 0.4489 0.060 Uiso 1 1 calc R . .
C23 C 0.3488(4) 0.8133(3) 0.43173(17) 0.0449(7) Uani 1 1 d . . .
H23A H 0.4311 0.8340 0.4351 0.054 Uiso 1 1 calc R . .
C22 C 0.3735(3) 0.6792(3) 0.41876(14) 0.0340(6) Uani 1 1 d . . .
C21 C 0.5297(4) 0.5635(3) 0.41225(14) 0.0361(6) Uani 1 1 d . . .
C20 C 0.6558(4) 0.5704(4) 0.43571(19) 0.0532(9) Uani 1 1 d . . .
H20A H 0.6448 0.6502 0.4548 0.064 Uiso 1 1 calc R . .
C19 C 0.7972(4) 0.4576(4) 0.4304(2) 0.0583(10) Uani 1 1 d . . .
H19A H 0.8832 0.4611 0.4449 0.070 Uiso 1 1 calc R . .
C18 C 0.8092(4) 0.3401(4) 0.40342(17) 0.0533(9) Uani 1 1 d . . .
H18A H 0.9024 0.2610 0.4012 0.064 Uiso 1 1 calc R . .
C17 C 0.6812(4) 0.3420(4) 0.37995(18) 0.0533(9) Uani 1 1 d . . .
H17A H 0.6905 0.2628 0.3608 0.064 Uiso 1 1 calc R . .
C1S C 0.2630(6) 0.3004(4) 0.90981(19) 0.0672(13) Uani 1 1 d . . .
H1SA H 0.2871 0.2440 0.8741 0.081 Uiso 1 1 calc R . .
C2S C 0.3752(6) 0.3137(4) 0.9395(2) 0.0691(12) Uani 1 1 d . . .
H2SA H 0.4770 0.2690 0.9239 0.083 Uiso 1 1 calc R . .
C3S C 0.3330(6) 0.3964(5) 0.9938(2) 0.0725(13) Uani 1 1 d . . .
H3SA H 0.4100 0.4039 1.0147 0.087 Uiso 1 1 calc R . .
C4S C 0.1927(4) 0.4639(3) 1.01745(14) 0.0427(7) Uani 1 1 d . . .
H4SA H 0.1713 0.5158 1.0547 0.051 Uiso 1 1 calc R . .
C5S C 0.0806(5) 0.4574(3) 0.98729(15) 0.0511(9) Uani 1 1 d . . .
O1S O 0.3600(3) 0.1532(2) 0.43493(11) 0.0475(6) Uani 1 1 d . . .
O2S O 0.2721(3) 0.8154(3) 0.24145(17) 0.0505(7) Uani 1 1 d . . .
H2X H 0.347(5) 0.824(4) 0.2463(17) 0.041(10) Uiso 1 1 d . . .
H2Y H 0.217(5) 0.864(5) 0.256(2) 0.054(15) Uiso 1 1 d . . .
O3X O 0.280(3) 0.7372(18) 0.1112(6) 0.047(4) Uani 0.32(3) 1 d P A 1
O4X O 0.281(2) 0.770(2) 0.9814(8) 0.293(12) Uani 0.466(9) 1 d P B 1
O3Y O 0.185(2) 0.7890(11) 0.1195(3) 0.071(3) Uani 0.68(3) 1 d P A 2
O4Y O 0.0710(8) 0.9050(8) 0.0146(3) 0.095(3) Uani 0.534(9) 1 d P B 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
O4 Dy1 O1 73.85(7) . .
O4 Dy1 O2 144.68(7) . .
O1 Dy1 O2 74.07(7) . .
O4 Dy1 O3 144.57(8) . .
O1 Dy1 O3 136.00(7) . .
O2 Dy1 O3 70.73(8) . .
O4 Dy1 N3 101.55(8) . .
O1 Dy1 N3 72.69(7) . .
O2 Dy1 N3 82.54(8) . .
O3 Dy1 N3 77.29(8) . .
O4 Dy1 N8 80.01(8) . .
O1 Dy1 N8 74.79(7) . .
O2 Dy1 N8 77.70(8) . .
O3 Dy1 N8 120.99(8) . .
N3 Dy1 N8 145.48(8) . .
O4 Dy1 N1 86.47(8) . .
O1 Dy1 N1 148.35(7) . .
O2 Dy1 N1 114.66(7) . .
O3 Dy1 N1 72.59(7) . .
N3 Dy1 N1 136.79(7) . .
N8 Dy1 N1 77.59(7) . .
O4 Dy1 N2 70.03(7) . .
O1 Dy1 N2 127.35(8) . .
O2 Dy1 N2 143.80(7) . .
O3 Dy1 N2 75.16(8) . .
N3 Dy1 N2 78.46(7) . .
N8 Dy1 N2 132.13(7) . .
N1 Dy1 N2 64.44(7) . .
C11 Fe1 C15 85.41(11) . .
C11 Fe1 C16 174.54(11) . .
C15 Fe1 C16 89.13(11) . .
C11 Fe1 C14 91.44(11) . .
C15 Fe1 C14 90.95(13) . .
C16 Fe1 C14 88.40(11) . .
C11 Fe1 C12 87.66(11) . .
C15 Fe1 C12 88.21(12) . .
C16 Fe1 C12 92.42(11) . .
C14 Fe1 C12 178.81(12) . .
C11 Fe1 C13 93.61(11) . .
C15 Fe1 C13 178.83(12) . .
C16 Fe1 C13 91.84(11) . .
C14 Fe1 C13 88.43(12) . .
C12 Fe1 C13 92.40(11) . .
Dy1 O1 H1A 118(2) . .
Dy1 O1 H1B 116(3) . .
H1A O1 H1B 105(4) . .
Dy1 O2 H2A 116(3) . .
Dy1 O2 H2B 119(2) . .
H2A O2 H2B 109(4) . .
Dy1 O3 H3A 115(3) . .
Dy1 O3 H3B 130(4) . .
H3A O3 H3B 115(4) . .
Dy1 O4 H4A 109.5 . .
Dy1 O4 H4B 128.0 . .
H4A O4 H4B 114.3 . .
C16 N8 Dy1 175.4(2) 1_465 .
C1 N1 C5 117.9(2) . .
C1 N1 Dy1 120.98(18) . .
C5 N1 Dy1 121.06(18) . .
C10 N2 C6 117.7(2) . .
C10 N2 Dy1 122.1(2) . .
C6 N2 Dy1 120.19(18) . .
C11 N3 Dy1 165.0(2) . .
C26 N10 C22 117.9(3) . .
C17 N9 C21 118.0(3) . .
C1S N1S C5S 117.9(4) . .
N1 C1 C2 124.0(3) . .
N1 C1 H1C 118.0 . .
C2 C1 H1C 118.0 . .
C3 C2 C1 118.9(3) . .
C3 C2 H2C 120.5 . .
C1 C2 H2C 120.5 . .
C2 C3 C4 118.7(3) . .
C2 C3 H3C 120.7 . .
C4 C3 H3C 120.7 . .
C3 C4 C5 120.0(3) . .
C3 C4 H4C 120.0 . .
C5 C4 H4C 120.0 . .
N1 C5 C4 120.5(3) . .
N1 C5 C6 117.3(2) . .
C4 C5 C6 122.2(3) . .
N2 C6 C7 121.1(3) . .
N2 C6 C5 116.8(2) . .
C7 C6 C5 122.1(3) . .
C8 C7 C6 120.2(3) . .
C8 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C7 C8 C9 119.1(3) . .
C7 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
C8 C9 C10 118.6(3) . .
C8 C9 H9A 120.7 . .
C10 C9 H9A 120.7 . .
N2 C10 C9 123.3(3) . .
N2 C10 H10A 118.3 . .
C9 C10 H10A 118.3 . .
N3 C11 Fe1 172.8(2) . .
N5 C13 Fe1 178.0(3) . .
N4 C12 Fe1 176.7(3) . .
N7 C15 Fe1 177.3(3) . .
N6 C14 Fe1 178.7(3) . .
N8 C16 Fe1 175.7(2) 1_645 .
N10 C26 C25 124.0(3) . .
N10 C26 H26A 118.0 . .
C25 C26 H26A 118.0 . .
C24 C25 C26 117.6(3) . .
C24 C25 H25A 121.2 . .
C26 C25 H25A 121.2 . .
C25 C24 C23 119.7(3) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C24 C23 C22 119.2(3) . .
C24 C23 H23A 120.4 . .
C22 C23 H23A 120.4 . .
N10 C22 C23 121.5(3) . .
N10 C22 C21 116.7(3) . .
C23 C22 C21 121.8(3) . .
N9 C21 C20 121.4(3) . .
N9 C21 C22 116.7(3) . .
C20 C21 C22 122.0(3) . .
C19 C20 C21 119.3(3) . .
C19 C20 H20A 120.3 . .
C21 C20 H20A 120.3 . .
C18 C19 C20 119.0(3) . .
C18 C19 H19A 120.5 . .
C20 C19 H19A 120.5 . .
C17 C18 C19 118.5(3) . .
C17 C18 H18A 120.8 . .
C19 C18 H18A 120.8 . .
N9 C17 C18 123.7(3) . .
N9 C17 H17A 118.1 . .
C18 C17 H17A 118.1 . .
C2S C1S N1S 119.3(4) . .
C2S C1S H1SA 120.3 . .
N1S C1S H1SA 120.3 . .
C1S C2S C3S 117.9(5) . .
C1S C2S H2SA 121.1 . .
C3S C2S H2SA 121.1 . .
C4S C3S C2S 124.3(5) . .
C4S C3S H3SA 117.8 . .
C2S C3S H3SA 117.8 . .
C3S C4S C5S 118.8(3) . .
C3S C4S H4SA 120.6 . .
C5S C4S H4SA 120.6 . .
C4S C5S N1S 121.7(4) . .
C4S C5S C5S 117.9(4) . 2_567
N1S C5S C5S 120.4(5) . 2_567
H2X O2S H2Y 107(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O4 2.332(2) .
Dy1 O1 2.3604(19) .
Dy1 O2 2.381(2) .
Dy1 O3 2.405(2) .
Dy1 N3 2.445(2) .
Dy1 N8 2.467(2) .
Dy1 N1 2.515(2) .
Dy1 N2 2.547(2) .
Fe1 C11 1.937(2) .
Fe1 C15 1.941(3) .
Fe1 C16 1.945(2) .
Fe1 C14 1.950(3) .
Fe1 C12 1.950(3) .
Fe1 C13 1.958(3) .
O1 H1A 0.87(4) .
O1 H1B 0.69(4) .
O2 H2A 0.79(4) .
O2 H2B 0.90(4) .
O3 H3A 0.84(4) .
O3 H3B 0.67(4) .
O4 H4A 0.8200 .
O4 H4B 0.6143 .
N8 C16 1.149(3) 1_465
N1 C1 1.335(4) .
N1 C5 1.349(3) .
N2 C10 1.343(4) .
N2 C6 1.348(4) .
N3 C11 1.148(3) .
N6 C14 1.140(4) .
N5 C13 1.142(4) .
N4 C12 1.147(4) .
N7 C15 1.132(4) .
N10 C26 1.337(4) .
N10 C22 1.342(4) .
N9 C17 1.336(4) .
N9 C21 1.339(4) .
N1S C1S 1.401(6) .
N1S C5S 1.407(4) .
C1 C2 1.375(4) .
C1 H1C 0.9300 .
C2 C3 1.359(5) .
C2 H2C 0.9300 .
C3 C4 1.379(5) .
C3 H3C 0.9300 .
C4 C5 1.405(4) .
C4 H4C 0.9300 .
C5 C6 1.472(4) .
C6 C7 1.390(4) .
C7 C8 1.363(6) .
C7 H7A 0.9300 .
C8 C9 1.366(6) .
C8 H8A 0.9300 .
C9 C10 1.379(4) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C16 N8 1.149(3) 1_645
C26 C25 1.379(4) .
C26 H26A 0.9300 .
C25 C24 1.371(5) .
C25 H25A 0.9300 .
C24 C23 1.380(5) .
C24 H24A 0.9300 .
C23 C22 1.390(4) .
C23 H23A 0.9300 .
C22 C21 1.484(4) .
C21 C20 1.390(4) .
C20 C19 1.378(5) .
C20 H20A 0.9300 .
C19 C18 1.371(5) .
C19 H19A 0.9300 .
C18 C17 1.366(5) .
C18 H18A 0.9300 .
C17 H17A 0.9300 .
C1S C2S 1.360(7) .
C1S H1SA 0.9300 .
C2S C3S 1.391(6) .
C2S H2SA 0.9300 .
C3S C4S 1.302(6) .
C3S H3SA 0.9300 .
C4S C5S 1.329(5) .
C4S H4SA 0.9300 .
C5S C5S 1.498(8) 2_567
O2S H2X 0.79(4) .
O2S H2Y 0.63(4) .
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
_geom_hbond_site_symmetry_A
O1 H1A N9 0.87(4) 2.02(4) 2.880(3) 172(3) .
O1 H1A N10 0.87(4) 2.65(3) 3.157(3) 118(3) .
O1 H1B O2S 0.69(4) 2.08(4) 2.736(3) 162(4) .
O2 H2A O1S 0.79(4) 2.01(4) 2.782(3) 169(4) .
O2 H2B N10 0.90(4) 1.91(4) 2.799(3) 172(3) .
O3 H3A O1S 0.84(4) 2.13(4) 2.934(3) 160(4) .
O4 H4A O3X 0.82 1.88 2.584(9) 143.0 .
O4 H4A O3Y 0.82 1.96 2.735(7) 156.7 .
O3 H3B N5 0.67(4) 2.18(4) 2.853(3) 177(5) 1_455
O2S H2X N7 0.79(4) 1.96(4) 2.747(4) 178(4) 1_565
O2S H2Y N5 0.63(4) 2.45(4) 3.072(4) 169(5) 1_465
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_4
O4 Dy1 N8 C16 38(3) 1_465
O1 Dy1 N8 C16 114(3) 1_465
O2 Dy1 N8 C16 -169(3) 1_465
O3 Dy1 N8 C16 -111(3) 1_465
N3 Dy1 N8 C16 134(3) 1_465
N1 Dy1 N8 C16 -50(3) 1_465
N2 Dy1 N8 C16 -13(3) 1_465
O4 Dy1 N1 C1 -110.7(2) .
O1 Dy1 N1 C1 -59.8(3) .
O2 Dy1 N1 C1 39.9(2) .
O3 Dy1 N1 C1 98.3(2) .
N3 Dy1 N1 C1 146.18(19) .
N8 Dy1 N1 C1 -30.1(2) .
N2 Dy1 N1 C1 179.8(2) .
O4 Dy1 N1 C5 73.26(19) .
O1 Dy1 N1 C5 124.1(2) .
O2 Dy1 N1 C5 -136.14(19) .
O3 Dy1 N1 C5 -77.8(2) .
N3 Dy1 N1 C5 -29.9(2) .
N8 Dy1 N1 C5 153.8(2) .
N2 Dy1 N1 C5 3.74(18) .
O4 Dy1 N2 C10 81.1(2) .
O1 Dy1 N2 C10 31.6(3) .
O2 Dy1 N2 C10 -85.6(3) .
O3 Dy1 N2 C10 -105.6(2) .
N3 Dy1 N2 C10 -25.8(2) .
N8 Dy1 N2 C10 135.8(2) .
N1 Dy1 N2 C10 176.9(2) .
O4 Dy1 N2 C6 -99.3(2) .
O1 Dy1 N2 C6 -148.77(19) .
O2 Dy1 N2 C6 94.0(2) .
O3 Dy1 N2 C6 74.0(2) .
N3 Dy1 N2 C6 153.8(2) .
N8 Dy1 N2 C6 -44.6(2) .
N1 Dy1 N2 C6 -3.48(19) .
O4 Dy1 N3 C11 -88.0(9) .
O1 Dy1 N3 C11 -156.8(9) .
O2 Dy1 N3 C11 127.6(9) .
O3 Dy1 N3 C11 55.8(9) .
N8 Dy1 N3 C11 -177.1(8) .
N1 Dy1 N3 C11 9.2(9) .
N2 Dy1 N3 C11 -21.4(9) .
C5 N1 C1 C2 -0.4(4) .
Dy1 N1 C1 C2 -176.6(2) .
N1 C1 C2 C3 0.8(5) .
C1 C2 C3 C4 -0.7(5) .
C2 C3 C4 C5 0.3(5) .
C1 N1 C5 C4 0.0(4) .
Dy1 N1 C5 C4 176.2(2) .
C1 N1 C5 C6 -180.0(2) .
Dy1 N1 C5 C6 -3.8(3) .
C3 C4 C5 N1 0.0(5) .
C3 C4 C5 C6 -180.0(3) .
C10 N2 C6 C7 0.9(4) .
Dy1 N2 C6 C7 -178.7(2) .
C10 N2 C6 C5 -177.3(2) .
Dy1 N2 C6 C5 3.1(3) .
N1 C5 C6 N2 0.4(4) .
C4 C5 C6 N2 -179.6(3) .
N1 C5 C6 C7 -177.7(3) .
C4 C5 C6 C7 2.3(4) .
N2 C6 C7 C8 -0.3(5) .
C5 C6 C7 C8 177.8(3) .
C6 C7 C8 C9 -0.3(6) .
C7 C8 C9 C10 0.2(6) .
C6 N2 C10 C9 -1.0(5) .
Dy1 N2 C10 C9 178.6(2) .
C8 C9 C10 N2 0.4(5) .
Dy1 N3 C11 Fe1 -21(3) .
C15 Fe1 C11 N3 -0.2(19) .
C16 Fe1 C11 N3 2(3) .
C14 Fe1 C11 N3 90.6(19) .
C12 Fe1 C11 N3 -88.6(19) .
C13 Fe1 C11 N3 179(100) .
C11 Fe1 C13 N5 -141(8) .
C15 Fe1 C13 N5 -107(9) .
C16 Fe1 C13 N5 39(8) .
C14 Fe1 C13 N5 -49(8) .
C12 Fe1 C13 N5 131(8) .
C11 Fe1 C12 N4 36(5) .
C15 Fe1 C12 N4 -50(5) .
C16 Fe1 C12 N4 -139(5) .
C14 Fe1 C12 N4 -5(9) .
C13 Fe1 C12 N4 129(5) .
C11 Fe1 C15 N7 -23(7) .
C16 Fe1 C15 N7 157(7) .
C14 Fe1 C15 N7 -115(7) .
C12 Fe1 C15 N7 65(7) .
C13 Fe1 C15 N7 -57(11) .
C11 Fe1 C14 N6 134(13) .
C15 Fe1 C14 N6 -141(13) .
C16 Fe1 C14 N6 -52(13) .
C12 Fe1 C14 N6 175(100) .
C13 Fe1 C14 N6 40(13) .
C11 Fe1 C16 N8 10(4) 1_645
C15 Fe1 C16 N8 12(3) 1_645
C14 Fe1 C16 N8 -79(3) 1_645
C12 Fe1 C16 N8 100(3) 1_645
C13 Fe1 C16 N8 -167(3) 1_645
C22 N10 C26 C25 0.4(5) .
N10 C26 C25 C24 0.8(5) .
C26 C25 C24 C23 -0.5(5) .
C25 C24 C23 C22 -1.0(5) .
C26 N10 C22 C23 -1.9(4) .
C26 N10 C22 C21 178.2(3) .
C24 C23 C22 N10 2.3(5) .
C24 C23 C22 C21 -177.8(3) .
C17 N9 C21 C20 3.3(5) .
C17 N9 C21 C22 -176.2(3) .
N10 C22 C21 N9 16.6(4) .
C23 C22 C21 N9 -163.3(3) .
N10 C22 C21 C20 -162.8(3) .
C23 C22 C21 C20 17.3(5) .
N9 C21 C20 C19 -1.7(5) .
C22 C21 C20 C19 177.7(3) .
C21 C20 C19 C18 -1.5(6) .
C20 C19 C18 C17 3.0(6) .
C21 N9 C17 C18 -1.7(6) .
C19 C18 C17 N9 -1.5(6) .
C5S N1S C1S C2S 0.5(6) .
N1S C1S C2S C3S 1.8(6) .
C1S C2S C3S C4S -1.3(6) .
C2S C3S C4S C5S -1.6(6) .
C3S C4S C5S N1S 4.1(5) .
C3S C4S C5S C5S -176.5(4) 2_567
C1S N1S C5S C4S -3.6(5) .
C1S N1S C5S C5S 177.0(4) 2_567
