data_global


data_fe2y2
#TrackingRef 'hua_Fe2Ln2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38.5 H35 Fe2 N6 O28 Y2, 6(C2 H3 N)'
_chemical_formula_sum            'C50.5 H53 Fe2 N12 O28 Y2'
_chemical_formula_weight         1565.57

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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'

_cell_length_a                   10.7679(16)
_cell_length_b                   19.980(3)
_cell_length_c                   15.372(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.793(2)
_cell_angle_gamma                90.00
_cell_volume                     3237.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5278
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.92

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22568
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6616
_reflns_number_gt                4724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Organic H-atoms in calculated positions, H-atoms bonded to O or N refined
with restrained bond lengths:
DFIX 0.88 0.04 O1 H1 N1 H11 O14 H141 O14 H142
The terminal ligand based on O(14) is a disordered superposition of OH2
(75%) and MeOH (25%), and H141 and C20B were refined with these
occupancies, the latter isotropically.
This then resulted in a 75:25 disorder of one of the lattice MeCN; the
two components were refined with constraints applied to their geometries
and to the thermal parameters:
SAME N21 C21 C22 (applied to both components)
DELU N23A C25A C26A
SIMU N23B > C26B
Consideration of the thermal parameters of the atoms in the furyl ring
(C9 to O4) indicated that the ring was twofold disordered by rotation
about the C8-C9 bond. Closely separated pairs of disordered atoms were
assigned common anisotropic temperature factors:
EADP C9A C9B
EADP C10A O4B
EADP C11A C12B
EADP C12A C11B
EADP O4A C10B
Geometrical similarity restraints were applied to the geometries of
the two rings:
SAME C8 C9B > O4B
Refinement of the relative occupancies gave a 69:31 ratio, and this
was then fixed in the final refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+1.6040P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6616
_refine_ls_number_parameters     471
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.53037(3) 0.385512(16) 0.64586(2) 0.02969(11) Uani 1 1 d . . .
Fe1 Fe 0.35569(4) 0.48114(2) 0.47255(3) 0.02489(12) Uani 1 1 d . . .
O1 O 0.53181(19) 0.43573(11) 0.50467(15) 0.0266(5) Uani 1 1 d D . .
H1 H 0.551(3) 0.4103(16) 0.462(2) 0.032 Uiso 1 1 d D . .
O2 O 0.20775(18) 0.53217(11) 0.49450(14) 0.0275(5) Uani 1 1 d . . .
C1 C 0.1742(3) 0.51715(16) 0.5707(2) 0.0270(7) Uani 1 1 d . . .
C2 C 0.2467(3) 0.46851(16) 0.6256(2) 0.0267(7) Uani 1 1 d . . .
O3 O 0.34767(19) 0.44431(11) 0.59432(14) 0.0273(5) Uani 1 1 d . . .
C3 C 0.2122(3) 0.44851(18) 0.7034(2) 0.0340(8) Uani 1 1 d . . .
H3A H 0.2616 0.4161 0.7404 0.041 Uiso 1 1 calc R . .
C4 C 0.1041(3) 0.4759(2) 0.7278(3) 0.0426(9) Uani 1 1 d . . .
H4A H 0.0793 0.4610 0.7803 0.051 Uiso 1 1 calc R . .
C5 C 0.0350(3) 0.5237(2) 0.6766(3) 0.0443(10) Uani 1 1 d . . .
H5A H -0.0377 0.5420 0.6940 0.053 Uiso 1 1 calc R . .
C6 C 0.0695(3) 0.54662(18) 0.5980(2) 0.0338(8) Uani 1 1 d . . .
C7 C -0.0036(3) 0.5974(2) 0.5485(3) 0.0432(10) Uani 1 1 d . . .
H7A H -0.0749 0.6135 0.5697 0.052 Uiso 1 1 calc R . .
N1 N 0.0186(3) 0.62362(16) 0.4772(2) 0.0438(8) Uani 1 1 d D B .
H11 H 0.083(3) 0.6094(19) 0.455(3) 0.053 Uiso 1 1 d D . .
C8 C -0.0604(4) 0.6782(2) 0.4275(3) 0.0651(14) Uani 1 1 d D . .
H8A H -0.0352 0.6857 0.3699 0.078 Uiso 0.69 1 calc PR A 1
H8B H -0.1509 0.6649 0.4154 0.078 Uiso 0.69 1 calc PR A 1
H8C H -0.0375 0.6819 0.3685 0.078 Uiso 0.31 1 calc PR A 2
H8D H -0.1501 0.6635 0.4172 0.078 Uiso 0.31 1 calc PR A 2
C9A C -0.0434(15) 0.7406(6) 0.4801(12) 0.034(3) Uani 0.69 1 d PD B 1
C10A C 0.0324(17) 0.7935(10) 0.481(2) 0.067(5) Uani 0.69 1 d PD B 1
H10A H 0.0934 0.7981 0.4446 0.080 Uiso 0.69 1 calc PR B 1
C11A C 0.011(2) 0.8395(10) 0.5404(14) 0.057(4) Uani 0.69 1 d PD B 1
H11A H 0.0571 0.8798 0.5558 0.069 Uiso 0.69 1 calc PR B 1
C12A C -0.083(2) 0.8187(14) 0.5722(14) 0.073(4) Uani 0.69 1 d PD B 1
H12A H -0.1251 0.8437 0.6099 0.087 Uiso 0.69 1 calc PR B 1
O4A O -0.1141(5) 0.7514(2) 0.5416(3) 0.0511(12) Uani 0.69 1 d PD B 1
C9B C -0.054(3) 0.7461(15) 0.466(3) 0.034(3) Uani 0.31 1 d PD B 2
C10B C -0.147(2) 0.7697(8) 0.5045(11) 0.0511(12) Uani 0.31 1 d PD B 2
H10B H -0.2349 0.7613 0.4854 0.061 Uiso 0.31 1 calc PR B 2
C11B C -0.092(5) 0.808(3) 0.575(3) 0.073(4) Uani 0.31 1 d PD B 2
H11B H -0.1230 0.8154 0.6278 0.087 Uiso 0.31 1 calc PR B 2
C12B C 0.011(5) 0.831(2) 0.557(4) 0.057(4) Uani 0.31 1 d PD B 2
H12B H 0.0533 0.8708 0.5790 0.069 Uiso 0.31 1 calc PR B 2
O4B O 0.049(3) 0.7846(17) 0.495(3) 0.067(5) Uani 0.31 1 d PD B 2
O5 O 0.3744(2) 0.50944(10) 0.34939(15) 0.0285(5) Uani 1 1 d . . .
C13 C 0.3405(3) 0.46118(17) 0.2893(2) 0.0304(8) Uani 1 1 d . . .
C14 C 0.2861(3) 0.40351(17) 0.3197(2) 0.0328(8) Uani 1 1 d . . .
O6 O 0.2795(2) 0.40256(10) 0.40612(15) 0.0290(5) Uani 1 1 d . . .
C15 C 0.2423(4) 0.3530(2) 0.2609(3) 0.0470(10) Uani 1 1 d . . .
H15A H 0.2041 0.3146 0.2806 0.056 Uiso 1 1 calc R . .
C16 C 0.2537(5) 0.3580(2) 0.1716(3) 0.0638(13) Uani 1 1 d . . .
H16A H 0.2208 0.3234 0.1310 0.077 Uiso 1 1 calc R . .
C17 C 0.3117(4) 0.4123(2) 0.1424(3) 0.0584(12) Uani 1 1 d . . .
H17A H 0.3211 0.4144 0.0824 0.070 Uiso 1 1 calc R . .
C18 C 0.3574(3) 0.46486(19) 0.2012(2) 0.0391(9) Uani 1 1 d . . .
C19 C 0.4289(4) 0.5177(2) 0.1717(2) 0.0427(9) Uani 1 1 d . . .
H19A H 0.4359 0.5163 0.1111 0.051 Uiso 1 1 calc R . .
O7 O 0.4825(2) 0.56474(12) 0.21622(16) 0.0389(6) Uani 1 1 d . . .
N3 N 0.4465(3) 0.26670(15) 0.7231(2) 0.0480(8) Uani 1 1 d . . .
O8 O 0.3756(2) 0.31826(12) 0.70744(17) 0.0415(6) Uani 1 1 d . . .
O9 O 0.5557(2) 0.27310(12) 0.7040(2) 0.0541(8) Uani 1 1 d . . .
O10 O 0.4127(3) 0.21556(14) 0.7541(2) 0.0683(9) Uani 1 1 d . . .
N4 N 0.7923(3) 0.3509(2) 0.7008(3) 0.0669(12) Uani 1 1 d . . .
O11 O 0.7313(3) 0.37493(15) 0.7551(2) 0.0573(8) Uani 1 1 d . . .
O12 O 0.7342(3) 0.34558(14) 0.6210(2) 0.0559(8) Uani 1 1 d . . .
O13 O 0.9028(3) 0.3339(2) 0.7255(3) 0.1103(16) Uani 1 1 d . . .
O14 O 0.4278(3) 0.31341(13) 0.5290(2) 0.0488(7) Uani 1 1 d D . .
H141 H 0.459(6) 0.271(2) 0.536(5) 0.073 Uiso 0.75 1 d PD C 1
H142 H 0.381(4) 0.327(2) 0.480(2) 0.073 Uiso 1 1 d D . .
C20B C 0.4230(16) 0.2488(8) 0.4971(11) 0.048(4) Uiso 0.25 1 d P D 2
H20A H 0.3585 0.2457 0.4421 0.072 Uiso 0.25 1 calc PR D 2
H20B H 0.4011 0.2181 0.5414 0.072 Uiso 0.25 1 calc PR D 2
H20C H 0.5059 0.2364 0.4850 0.072 Uiso 0.25 1 calc PR D 2
N21 N 0.6069(3) 0.3494(2) 0.3787(3) 0.0625(10) Uani 1 1 d D . .
C21 C 0.6346(4) 0.2967(2) 0.3628(3) 0.0530(11) Uani 1 1 d D . .
C22 C 0.6703(5) 0.2276(2) 0.3452(4) 0.0838(17) Uani 1 1 d D . .
H22A H 0.7185 0.2277 0.2976 0.126 Uiso 1 1 calc R . .
H22B H 0.5935 0.2005 0.3271 0.126 Uiso 1 1 calc R . .
H22C H 0.7227 0.2087 0.3993 0.126 Uiso 1 1 calc R . .
N22 N 0.1961(6) 0.0059(3) 0.5607(3) 0.0981(17) Uani 1 1 d . . .
C23 C 0.1957(5) 0.0489(3) 0.6083(3) 0.0729(15) Uani 1 1 d . . .
C24 C 0.1916(5) 0.1028(2) 0.6728(3) 0.0789(16) Uani 1 1 d . . .
H24A H 0.1210 0.1331 0.6495 0.118 Uiso 1 1 calc R . .
H24B H 0.2715 0.1279 0.6829 0.118 Uiso 1 1 calc R . .
H24C H 0.1795 0.0834 0.7291 0.118 Uiso 1 1 calc R . .
N23A N 0.4477(10) 0.1790(4) 0.4912(8) 0.178(5) Uani 0.75 1 d PDU E 1
C25A C 0.4371(9) 0.1259(4) 0.4720(6) 0.107(3) Uani 0.75 1 d PDU E 1
C26A C 0.4320(9) 0.0583(4) 0.4283(6) 0.109(3) Uani 0.75 1 d PDU E 1
H26A H 0.3919 0.0625 0.3653 0.163 Uiso 0.75 1 calc PR E 1
H26B H 0.3824 0.0276 0.4574 0.163 Uiso 0.75 1 calc PR E 1
H26C H 0.5183 0.0409 0.4338 0.163 Uiso 0.75 1 calc PR E 1
N23B N 0.500(7) 0.057(4) 0.588(4) 0.37(3) Uiso 0.25 1 d PDU F 2
C25B C 0.515(7) 0.083(4) 0.526(4) 0.30(3) Uiso 0.25 1 d PDU F 2
C26B C 0.569(3) 0.1044(14) 0.4483(19) 0.109(9) Uiso 0.25 1 d PDU F 2
H26D H 0.6219 0.1443 0.4638 0.164 Uiso 0.25 1 calc PR F 2
H26E H 0.4998 0.1146 0.3979 0.164 Uiso 0.25 1 calc PR F 2
H26F H 0.6210 0.0680 0.4319 0.164 Uiso 0.25 1 calc PR F 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y1 0.02521(17) 0.02325(17) 0.0411(2) 0.00907(15) 0.00797(14) 0.00241(13)
Fe1 0.0185(2) 0.0248(3) 0.0326(3) 0.0042(2) 0.00822(19) 0.00240(18)
O1 0.0216(11) 0.0247(12) 0.0349(13) 0.0010(10) 0.0089(10) 0.0050(9)
O2 0.0182(11) 0.0309(12) 0.0332(13) 0.0001(10) 0.0048(9) 0.0026(9)
C1 0.0199(15) 0.0274(18) 0.0342(19) -0.0075(15) 0.0063(14) -0.0043(13)
C2 0.0173(15) 0.0283(18) 0.0361(19) -0.0063(15) 0.0087(14) -0.0059(13)
O3 0.0225(11) 0.0261(12) 0.0359(13) 0.0025(10) 0.0124(10) 0.0035(9)
C3 0.0296(18) 0.038(2) 0.037(2) -0.0049(16) 0.0117(15) -0.0070(15)
C4 0.033(2) 0.060(3) 0.038(2) -0.010(2) 0.0166(17) -0.0090(19)
C5 0.0267(19) 0.061(3) 0.048(2) -0.023(2) 0.0151(17) -0.0027(18)
C6 0.0177(16) 0.037(2) 0.045(2) -0.0134(17) 0.0035(15) -0.0006(14)
C7 0.0237(18) 0.058(3) 0.044(2) -0.024(2) -0.0015(16) 0.0064(17)
N1 0.0359(17) 0.046(2) 0.044(2) -0.0188(16) -0.0052(15) 0.0186(15)
C8 0.072(3) 0.054(3) 0.055(3) -0.020(2) -0.020(2) 0.040(2)
C9A 0.044(3) 0.031(3) 0.022(7) 0.002(4) -0.001(4) 0.007(2)
C10A 0.054(5) 0.025(5) 0.126(10) 0.006(6) 0.028(6) 0.004(5)
C11A 0.063(3) 0.018(6) 0.081(10) -0.009(7) -0.008(5) 0.003(4)
C12A 0.113(6) 0.046(11) 0.064(3) -0.031(5) 0.031(3) -0.025(5)
O4A 0.079(3) 0.038(3) 0.041(3) -0.008(2) 0.025(3) -0.003(2)
C9B 0.044(3) 0.031(3) 0.022(7) 0.002(4) -0.001(4) 0.007(2)
C10B 0.079(3) 0.038(3) 0.041(3) -0.008(2) 0.025(3) -0.003(2)
C11B 0.113(6) 0.046(11) 0.064(3) -0.031(5) 0.031(3) -0.025(5)
C12B 0.063(3) 0.018(6) 0.081(10) -0.009(7) -0.008(5) 0.003(4)
O4B 0.054(5) 0.025(5) 0.126(10) 0.006(6) 0.028(6) 0.004(5)
O5 0.0275(12) 0.0254(12) 0.0329(13) 0.0034(10) 0.0071(10) -0.0012(9)
C13 0.0261(17) 0.0314(19) 0.0330(19) 0.0037(15) 0.0042(14) -0.0005(14)
C14 0.0276(18) 0.036(2) 0.036(2) -0.0015(16) 0.0106(15) -0.0030(15)
O6 0.0263(11) 0.0272(12) 0.0361(14) -0.0016(10) 0.0123(10) -0.0056(9)
C15 0.053(2) 0.048(2) 0.042(2) -0.0022(19) 0.0151(19) -0.024(2)
C16 0.085(3) 0.061(3) 0.048(3) -0.017(2) 0.021(2) -0.040(3)
C17 0.075(3) 0.066(3) 0.036(2) -0.008(2) 0.015(2) -0.028(2)
C18 0.043(2) 0.044(2) 0.031(2) 0.0004(17) 0.0074(16) -0.0097(17)
C19 0.049(2) 0.046(2) 0.031(2) 0.0066(18) 0.0054(17) -0.0092(19)
O7 0.0411(14) 0.0405(15) 0.0347(14) 0.0071(12) 0.0066(11) -0.0109(12)
N3 0.0460(19) 0.0304(18) 0.068(2) 0.0176(17) 0.0134(17) -0.0009(15)
O8 0.0374(14) 0.0289(14) 0.0606(17) 0.0138(12) 0.0157(12) 0.0019(11)
O9 0.0398(15) 0.0326(15) 0.093(2) 0.0252(15) 0.0206(15) 0.0097(12)
O10 0.069(2) 0.0328(16) 0.108(3) 0.0325(17) 0.0293(18) -0.0040(14)
N4 0.034(2) 0.065(3) 0.103(4) 0.045(3) 0.016(2) 0.0116(18)
O11 0.0346(15) 0.0593(19) 0.074(2) 0.0304(16) 0.0020(15) 0.0032(14)
O12 0.0433(16) 0.0501(18) 0.080(2) 0.0298(17) 0.0265(16) 0.0187(13)
O13 0.0334(18) 0.147(4) 0.149(4) 0.055(3) 0.015(2) 0.034(2)
O14 0.0602(19) 0.0331(15) 0.0543(18) 0.0027(14) 0.0147(15) -0.0054(14)
N21 0.056(2) 0.065(3) 0.071(3) -0.019(2) 0.023(2) -0.001(2)
C21 0.036(2) 0.069(3) 0.055(3) -0.024(2) 0.0125(19) -0.006(2)
C22 0.058(3) 0.068(3) 0.126(5) -0.041(3) 0.021(3) -0.003(3)
N22 0.169(5) 0.080(3) 0.039(2) -0.009(2) 0.006(3) 0.005(3)
C23 0.102(4) 0.063(3) 0.043(3) 0.011(3) -0.008(3) 0.005(3)
C24 0.091(4) 0.058(3) 0.074(4) -0.008(3) -0.018(3) 0.011(3)
N23A 0.173(9) 0.053(4) 0.276(13) -0.051(6) -0.031(8) 0.015(5)
C25A 0.123(7) 0.061(5) 0.118(7) 0.012(5) -0.020(6) 0.004(5)
C26A 0.118(7) 0.089(6) 0.125(8) -0.019(5) 0.038(6) 0.011(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Y1 O3 2.289(2) . ?
Y1 O5 2.331(2) 3_666 ?
Y1 O7 2.371(3) 3_666 ?
Y1 O14 2.389(3) . ?
Y1 O1 2.394(2) . ?
Y1 O9 2.412(2) . ?
Y1 O12 2.438(3) . ?
Y1 O11 2.462(3) . ?
Y1 O8 2.475(2) . ?
Fe1 O6 1.959(2) . ?
Fe1 O2 1.978(2) . ?
Fe1 O5 2.025(2) . ?
Fe1 O3 2.029(2) . ?
Fe1 O1 2.044(2) 3_666 ?
Fe1 O1 2.069(2) . ?
O1 Fe1 2.044(2) 3_666 ?
O1 H1 0.89(3) . ?
O2 C1 1.329(4) . ?
C1 C6 1.410(4) . ?
C1 C2 1.413(5) . ?
C2 O3 1.364(4) . ?
C2 C3 1.381(5) . ?
C3 C4 1.405(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.359(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.411(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.408(5) . ?
C7 N1 1.280(5) . ?
C7 H7A 0.9500 . ?
N1 C8 1.494(5) . ?
N1 H11 0.88(3) . ?
C8 C9A 1.477(8) . ?
C8 C9B 1.478(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9A C10A 1.33(2) . ?
C9A O4A 1.347(18) . ?
C10A C11A 1.349(18) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.278(9) . ?
C11A H11A 0.9500 . ?
C12A O4A 1.44(2) . ?
C12A H12A 0.9500 . ?
C9B C10B 1.34(3) . ?
C9B O4B 1.35(3) . ?
C10B C11B 1.36(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.282(16) . ?
C11B H11B 0.9500 . ?
C12B O4B 1.44(3) . ?
C12B H12B 0.9500 . ?
O5 C13 1.334(4) . ?
O5 Y1 2.331(2) 3_666 ?
C13 C18 1.404(5) . ?
C13 C14 1.414(5) . ?
C14 O6 1.346(4) . ?
C14 C15 1.372(5) . ?
C15 C16 1.406(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.372(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.408(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.433(5) . ?
C19 O7 1.234(4) . ?
C19 H19A 0.9500 . ?
O7 Y1 2.371(3) 3_666 ?
N3 O10 1.214(4) . ?
N3 O9 1.275(4) . ?
N3 O8 1.276(4) . ?
N4 O13 1.221(4) . ?
N4 O11 1.259(5) . ?
N4 O12 1.262(5) . ?
O14 C20B 1.379(17) . ?
O14 H141 0.92(4) . ?
O14 H142 0.86(3) . ?
C20B H141 0.78(7) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
N21 C21 1.134(5) . ?
C21 C22 1.473(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N22 C23 1.130(6) . ?
C23 C24 1.471(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N23A C25A 1.101(9) . ?
C25A C26A 1.504(10) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
N23B C25B 1.125(18) . ?
C25B C26B 1.499(18) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?

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
O3 Y1 O5 83.69(7) . 3_666 ?
O3 Y1 O7 83.75(8) . 3_666 ?
O5 Y1 O7 72.55(8) 3_666 3_666 ?
O3 Y1 O14 79.45(9) . . ?
O5 Y1 O14 134.37(9) 3_666 . ?
O7 Y1 O14 145.32(9) 3_666 . ?
O3 Y1 O1 68.62(7) . . ?
O5 Y1 O1 64.32(8) 3_666 . ?
O7 Y1 O1 130.34(8) 3_666 . ?
O14 Y1 O1 70.06(9) . . ?
O3 Y1 O9 129.07(8) . . ?
O5 Y1 O9 144.22(9) 3_666 . ?
O7 Y1 O9 94.71(10) 3_666 . ?
O14 Y1 O9 73.55(10) . . ?
O1 Y1 O9 134.81(9) . . ?
O3 Y1 O12 148.34(9) . . ?
O5 Y1 O12 83.98(9) 3_666 . ?
O7 Y1 O12 119.77(10) 3_666 . ?
O14 Y1 O12 88.70(11) . . ?
O1 Y1 O12 79.75(9) . . ?
O9 Y1 O12 73.50(9) . . ?
O3 Y1 O11 148.58(10) . . ?
O5 Y1 O11 74.71(8) 3_666 . ?
O7 Y1 O11 68.27(10) 3_666 . ?
O14 Y1 O11 131.89(11) . . ?
O1 Y1 O11 119.14(9) . . ?
O9 Y1 O11 69.52(9) . . ?
O12 Y1 O11 52.06(11) . . ?
O3 Y1 O8 79.20(8) . . ?
O5 Y1 O8 143.46(8) 3_666 . ?
O7 Y1 O8 73.66(8) 3_666 . ?
O14 Y1 O8 73.51(9) . . ?
O1 Y1 O8 134.74(8) . . ?
O9 Y1 O8 52.19(8) . . ?
O12 Y1 O8 125.50(8) . . ?
O11 Y1 O8 105.02(9) . . ?
O6 Fe1 O2 103.66(9) . . ?
O6 Fe1 O5 81.23(9) . . ?
O2 Fe1 O5 104.66(9) . . ?
O6 Fe1 O3 95.62(9) . . ?
O2 Fe1 O3 80.91(9) . . ?
O5 Fe1 O3 174.09(9) . . ?
O6 Fe1 O1 155.66(9) . 3_666 ?
O2 Fe1 O1 91.24(9) . 3_666 ?
O5 Fe1 O1 76.37(9) . 3_666 ?
O3 Fe1 O1 105.79(9) . 3_666 ?
O6 Fe1 O1 92.22(9) . . ?
O2 Fe1 O1 156.40(9) . . ?
O5 Fe1 O1 94.82(9) . . ?
O3 Fe1 O1 80.25(8) . . ?
O1 Fe1 O1 80.40(9) 3_666 . ?
O6 Fe1 Y1 93.55(7) . . ?
O2 Fe1 Y1 118.56(7) . . ?
O5 Fe1 Y1 136.37(6) . . ?
O3 Fe1 Y1 38.48(6) . . ?
O1 Fe1 Y1 96.07(6) 3_666 . ?
O1 Fe1 Y1 41.82(6) . . ?
Fe1 O1 Fe1 99.60(9) 3_666 . ?
Fe1 O1 Y1 107.38(10) 3_666 . ?
Fe1 O1 Y1 102.99(9) . . ?
Fe1 O1 H1 112(2) 3_666 . ?
Fe1 O1 H1 114(2) . . ?
Y1 O1 H1 119(2) . . ?
C1 O2 Fe1 114.05(19) . . ?
O2 C1 C6 123.1(3) . . ?
O2 C1 C2 117.7(3) . . ?
C6 C1 C2 119.1(3) . . ?
O3 C2 C3 125.3(3) . . ?
O3 C2 C1 114.6(3) . . ?
C3 C2 C1 120.1(3) . . ?
C2 O3 Fe1 112.59(19) . . ?
C2 O3 Y1 138.59(19) . . ?
Fe1 O3 Y1 108.04(9) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C1 122.1(3) . . ?
C7 C6 C5 118.7(3) . . ?
C1 C6 C5 119.1(3) . . ?
N1 C7 C6 125.2(3) . . ?
N1 C7 H7A 117.4 . . ?
C6 C7 H7A 117.4 . . ?
C7 N1 C8 123.4(4) . . ?
C7 N1 H11 120(3) . . ?
C8 N1 H11 117(3) . . ?
C9A C8 N1 110.0(7) . . ?
C9B C8 N1 119.3(19) . . ?
C9A C8 H8A 109.7 . . ?
N1 C8 H8A 109.7 . . ?
C9A C8 H8B 109.7 . . ?
N1 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9B C8 H8C 107.5 . . ?
N1 C8 H8C 107.5 . . ?
C9B C8 H8D 107.5 . . ?
N1 C8 H8D 107.5 . . ?
H8C C8 H8D 107.0 . . ?
C10A C9A O4A 107.4(9) . . ?
C10A C9A C8 133.0(16) . . ?
O4A C9A C8 119.7(13) . . ?
C9A C10A C11A 111.0(16) . . ?
C9A C10A H10A 124.5 . . ?
C11A C10A H10A 124.5 . . ?
C12A C11A C10A 107.2(17) . . ?
C12A C11A H11A 126.4 . . ?
C10A C11A H11A 126.4 . . ?
C11A C12A O4A 109.2(18) . . ?
C11A C12A H12A 125.4 . . ?
O4A C12A H12A 125.4 . . ?
C9A O4A C12A 104.5(10) . . ?
C10B C9B O4B 106.9(13) . . ?
C10B C9B C8 121(3) . . ?
O4B C9B C8 129(2) . . ?
C9B C10B C11B 108(2) . . ?
C9B C10B H10B 126.1 . . ?
C11B C10B H10B 126.1 . . ?
C12B C11B C10B 106(3) . . ?
C12B C11B H11B 126.9 . . ?
C10B C11B H11B 126.9 . . ?
C11B C12B O4B 107(4) . . ?
C11B C12B H12B 126.7 . . ?
O4B C12B H12B 126.7 . . ?
C9B O4B C12B 105(2) . . ?
C13 O5 Fe1 112.35(19) . . ?
C13 O5 Y1 136.8(2) . 3_666 ?
Fe1 O5 Y1 110.45(10) . 3_666 ?
O5 C13 C18 124.0(3) . . ?
O5 C13 C14 115.7(3) . . ?
C18 C13 C14 120.3(3) . . ?
O6 C14 C15 124.0(3) . . ?
O6 C14 C13 116.5(3) . . ?
C15 C14 C13 119.4(3) . . ?
C14 O6 Fe1 113.74(19) . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C13 C18 C17 118.8(3) . . ?
C13 C18 C19 121.8(3) . . ?
C17 C18 C19 119.1(3) . . ?
O7 C19 C18 127.3(4) . . ?
O7 C19 H19A 116.3 . . ?
C18 C19 H19A 116.3 . . ?
C19 O7 Y1 135.1(2) . 3_666 ?
O10 N3 O9 122.6(3) . . ?
O10 N3 O8 122.5(3) . . ?
O9 N3 O8 114.9(3) . . ?
N3 O8 Y1 94.94(19) . . ?
N3 O9 Y1 97.97(19) . . ?
O13 N4 O11 120.4(5) . . ?
O13 N4 O12 122.5(5) . . ?
O11 N4 O12 117.1(3) . . ?
N4 O11 Y1 94.9(3) . . ?
N4 O12 Y1 95.9(2) . . ?
C20B O14 Y1 144.1(7) . . ?
Y1 O14 H141 112(5) . . ?
C20B O14 H142 91(3) . . ?
Y1 O14 H142 124(3) . . ?
H141 O14 H142 123(6) . . ?
O14 C20B H20A 109.5 . . ?
O14 C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
O14 C20B H20C 109.5 . . ?
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 167.8(13) . . ?
N23B C25B C26B 163(8) . . ?
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_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 H1 N21 0.89(3) 1.95(3) 2.832(4) 173(3) .
N1 H11 O2 0.88(3) 2.06(4) 2.709(4) 131(3) .
O14 H141 N23A 0.92(4) 1.95(5) 2.765(8) 147(6) .
O14 H142 O6 0.86(3) 2.06(4) 2.839(4) 150(5) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.075

data_global

###############################################################


data_fe2dy2
#TrackingRef 'hua_Fe2Ln2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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'

_cell_length_a                   10.7598(8)
_cell_length_b                   20.0249(14)
_cell_length_c                   15.3646(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.813(1)
_cell_angle_gamma                90.00
_cell_volume                     3240.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13519
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.09

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    2.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20285
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.09
_reflns_number_total             7262
_reflns_number_gt                6504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Organic H-atoms in calculated positions, H-atoms bonded to O or N refined
with restrained bond lengths:
DFIX 0.88 0.04 O1 H1 N1 H11 O14 H141 O14 H142
The terminal ligand based on O(14) is a disordered superposition of OH2
(75%) and MeOH (25%), and H141 and C20B were refined with these
occupancies,
the latter isotropically.
This then resulted in a 75:25 disorder of one of the lattice MeCN; the two
components were refined with constraints applied to their geoemtries and
to the thermal parameters:
SAME N21 C21 C22 (applied to both components)
DELU N23A C25A C26A
SIMU N23B > C26B
Consideration of the thermal parameters of the atoms in the furyl ring
(C9 to O4) indiacted that the ring was twofold disordered by rotation
about the C8-C9 bond. Closely separated pairs of disordered atoms were
assigned common anisotropic temperature factors:
EADP C9A C9B
EADP C10A O4B
EADP C11A C12B
EADP C12A C11B
EADP O4A C10B
Geometrical similarity restraints were applied to the geometries of
the two rings:
SAME C8 C9B > O4B
The relative occupancies of the two rings were refined, and then set at
74:26 in the final refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+2.8605P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7262
_refine_ls_number_parameters     471
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.02376(7) 0.02297(7) 0.03739(8) 0.00808(5) 0.00495(5) 0.00230(4)
Fe1 0.01751(16) 0.02492(18) 0.02886(18) 0.00372(14) 0.00538(13) 0.00192(13)
O1 0.0206(8) 0.0244(9) 0.0342(10) 0.0017(7) 0.0077(7) 0.0026(7)
O2 0.0189(8) 0.0297(9) 0.0317(9) 0.0011(7) 0.0031(7) 0.0029(7)
C1 0.0169(11) 0.0270(13) 0.0333(13) -0.0077(10) 0.0020(10) -0.0044(9)
C2 0.0197(11) 0.0282(13) 0.0308(13) -0.0044(10) 0.0065(10) -0.0037(9)
O3 0.0216(8) 0.0274(9) 0.0306(9) 0.0043(7) 0.0077(7) 0.0028(7)
C3 0.0298(13) 0.0387(15) 0.0308(13) -0.0036(11) 0.0080(11) -0.0062(11)
C4 0.0326(14) 0.056(2) 0.0397(16) -0.0106(14) 0.0153(13) -0.0082(14)
C5 0.0247(13) 0.060(2) 0.0444(17) -0.0188(15) 0.0118(12) -0.0020(13)
C6 0.0197(11) 0.0386(15) 0.0400(15) -0.0126(12) 0.0019(10) -0.0005(11)
C7 0.0239(13) 0.0499(18) 0.0420(17) -0.0187(14) -0.0027(12) 0.0071(12)
N1 0.0310(13) 0.0396(14) 0.0429(15) -0.0160(11) -0.0063(11) 0.0145(10)
C8 0.062(2) 0.053(2) 0.0448(18) -0.0192(16) -0.0184(16) 0.0317(17)
C9A 0.039(3) 0.030(2) 0.025(4) 0.000(2) -0.005(3) 0.0069(19)
C10A 0.056(3) 0.024(3) 0.103(7) 0.009(3) 0.022(4) 0.003(2)
C11A 0.062(2) 0.020(3) 0.069(5) -0.005(3) -0.011(3) 0.006(2)
C12A 0.086(5) 0.034(3) 0.039(3) -0.011(2) 0.000(3) 0.008(3)
O4A 0.068(2) 0.0367(18) 0.041(2) -0.0087(14) 0.0163(16) -0.0002(15)
C9B 0.039(3) 0.030(2) 0.025(4) 0.000(2) -0.005(3) 0.0069(19)
C10B 0.068(2) 0.0367(18) 0.041(2) -0.0087(14) 0.0163(16) -0.0002(15)
C11B 0.086(5) 0.034(3) 0.039(3) -0.011(2) 0.000(3) 0.008(3)
C12B 0.062(2) 0.020(3) 0.069(5) -0.005(3) -0.011(3) 0.006(2)
O4B 0.056(3) 0.024(3) 0.103(7) 0.009(3) 0.022(4) 0.003(2)
O5 0.0262(9) 0.0278(9) 0.0280(9) 0.0041(7) 0.0041(7) -0.0007(7)
C13 0.0242(12) 0.0304(14) 0.0307(13) 0.0015(11) 0.0026(10) -0.0018(10)
C14 0.0256(12) 0.0355(15) 0.0359(14) -0.0009(12) 0.0072(11) -0.0040(11)
O6 0.0264(9) 0.0294(10) 0.0330(10) -0.0006(8) 0.0101(8) -0.0042(7)
C15 0.0524(19) 0.0449(19) 0.0439(17) -0.0076(14) 0.0124(15) -0.0227(16)
C16 0.080(3) 0.058(2) 0.0417(18) -0.0150(17) 0.0140(18) -0.033(2)
C17 0.071(2) 0.058(2) 0.0344(16) -0.0067(15) 0.0125(16) -0.0246(19)
C18 0.0408(15) 0.0420(17) 0.0316(14) 0.0006(12) 0.0044(12) -0.0103(13)
C19 0.0473(17) 0.0481(19) 0.0299(14) 0.0060(13) 0.0048(13) -0.0099(14)
O7 0.0382(10) 0.0409(12) 0.0314(10) 0.0072(9) 0.0043(8) -0.0092(9)
N3 0.0449(15) 0.0302(14) 0.0661(18) 0.0179(13) 0.0106(13) -0.0010(11)
O8 0.0377(11) 0.0288(10) 0.0532(13) 0.0110(9) 0.0121(9) 0.0012(8)
O9 0.0387(12) 0.0352(12) 0.0884(19) 0.0260(12) 0.0169(12) 0.0065(9)
O10 0.0653(16) 0.0370(14) 0.114(2) 0.0335(15) 0.0296(16) -0.0025(12)
N4 0.0303(14) 0.067(2) 0.088(3) 0.0404(19) 0.0072(16) 0.0110(14)
O11 0.0323(12) 0.0609(16) 0.0667(17) 0.0251(13) -0.0011(12) 0.0034(11)
O12 0.0426(12) 0.0508(15) 0.0742(17) 0.0265(13) 0.0240(12) 0.0180(11)
O13 0.0332(14) 0.157(4) 0.135(3) 0.052(3) 0.0134(17) 0.0369(19)
O14 0.0555(14) 0.0340(12) 0.0518(14) 0.0004(10) 0.0093(11) -0.0056(10)
N21 0.0549(18) 0.062(2) 0.063(2) -0.0156(16) 0.0206(15) 0.0013(16)
C21 0.0363(16) 0.068(2) 0.0500(19) -0.0195(18) 0.0119(14) -0.0034(16)
C22 0.055(2) 0.069(3) 0.117(4) -0.041(3) 0.016(2) -0.001(2)
N22 0.180(5) 0.081(3) 0.0359(18) -0.0014(19) -0.002(2) 0.005(3)
C23 0.110(4) 0.061(3) 0.038(2) 0.0056(19) -0.015(2) 0.005(2)
C24 0.086(3) 0.059(3) 0.069(3) -0.011(2) -0.021(2) 0.010(2)
N23A 0.164(8) 0.065(4) 0.286(13) -0.067(6) -0.032(8) 0.010(5)
C25A 0.118(7) 0.065(4) 0.107(6) 0.002(4) -0.029(5) 0.000(4)
C26A 0.112(6) 0.095(5) 0.103(6) -0.018(4) 0.023(5) 0.018(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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_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
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_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 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) .

_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.091