# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_892851(1)
_database_code_depnum_ccdc_archive 'CCDC 892851'
#TrackingRef 'c.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 Dy2 N3 O14'
_chemical_formula_sum            'C27 H25 Dy2 N3 O14'
_chemical_formula_weight         940.50

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.746(5)
_cell_length_b                   14.338(3)
_cell_length_c                   23.216(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7239(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    652
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      21.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_process_details   'SADABS (sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34184
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.20
_reflns_number_total             6515
_reflns_number_gt                4229
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. Meanwhile, the coordinated
water H atoms were located in a difference Fourier map, and were refined
with distance restraints of O-H = 0.85(0.02) and H...H 1.35(0.02)\%A, but
their U</i>~iso~ values were set equal to 1.5 U~eq~(parent atom O).
In addition,
COMMENT: Disordered solvent molecules were not modelled and the
disordered density was taken into account using the SQUEEZE/PLATON procedure
;

_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^)+(0.0737P)^2^+230.1776P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6495
_refine_ls_number_parameters     422
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1740
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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 0.03112(4) 0.08077(5) 0.16393(4) 0.0334(2) Uani 1 1 d . . .
Dy2 Dy 0.10172(3) 0.33468(5) 0.28426(3) 0.0296(2) Uani 1 1 d . . .
C1 C 0.1661(9) 0.3603(14) 0.3834(9) 0.052(5) Uani 1 1 d . . .
C2 C 0.3021(9) 0.3116(15) 0.4080(9) 0.065(6) Uani 1 1 d . . .
H2A H 0.3411 0.3000 0.4262 0.097 Uiso 1 1 calc R . .
H2B H 0.3060 0.3631 0.3819 0.097 Uiso 1 1 calc R . .
H2C H 0.2895 0.2570 0.3872 0.097 Uiso 1 1 calc R . .
C3 C 0.2662(10) 0.3445(16) 0.6118(9) 0.066(6) Uani 1 1 d . . .
H3A H 0.2570 0.2857 0.6295 0.098 Uiso 1 1 calc R . .
H3B H 0.2515 0.3942 0.6359 0.098 Uiso 1 1 calc R . .
H3C H 0.3099 0.3504 0.6069 0.098 Uiso 1 1 calc R . .
C4 C 0.1272(10) 0.3831(15) 0.5905(10) 0.058(6) Uani 1 1 d . . .
C5 C 0.1923(9) 0.3561(14) 0.4411(9) 0.057(5) Uani 1 1 d . . .
C6 C 0.2531(10) 0.3353(16) 0.4550(10) 0.060(5) Uani 1 1 d . . .
C7 C 0.2350(10) 0.3498(15) 0.5537(10) 0.061(6) Uani 1 1 d . . .
C8 C 0.1735(9) 0.3670(15) 0.5431(10) 0.058(5) Uani 1 1 d . . .
C9 C 0.1536(9) 0.3728(14) 0.4876(9) 0.056(5) Uani 1 1 d . . .
H27 H 0.1128 0.3884 0.4806 0.067 Uiso 1 1 calc R . .
C10 C -0.0519(8) 0.3567(12) 0.3108(9) 0.044(5) Uani 1 1 d . . .
C11 C -0.1900(8) 0.4070(11) 0.2982(9) 0.048(5) Uani 1 1 d . . .
H11A H -0.2320 0.4089 0.2857 0.072 Uiso 1 1 calc R . .
H11B H -0.1672 0.4558 0.2796 0.072 Uiso 1 1 calc R . .
H11C H -0.1884 0.4157 0.3392 0.072 Uiso 1 1 calc R . .
C12 C -0.2354(9) 0.1123(12) 0.2144(9) 0.049(5) Uani 1 1 d . . .
H12A H -0.2588 0.0800 0.2432 0.074 Uiso 1 1 calc R . .
H12B H -0.2174 0.0679 0.1884 0.074 Uiso 1 1 calc R . .
H12C H -0.2619 0.1535 0.1933 0.074 Uiso 1 1 calc R . .
C13 C -0.1054(9) 0.0463(11) 0.2352(9) 0.045(5) Uani 1 1 d . . .
C14 C -0.1247(9) 0.1408(11) 0.2505(9) 0.046(5) Uani 1 1 d . . .
C15 C -0.0832(9) 0.2032(12) 0.2735(8) 0.046(5) Uani 1 1 d . . .
H6 H -0.0425 0.1849 0.2783 0.055 Uiso 1 1 calc R . .
C16 C -0.1006(8) 0.2934(12) 0.2899(8) 0.045(5) Uani 1 1 d . . .
C17 C -0.1626(8) 0.3147(11) 0.2831(9) 0.046(5) Uani 1 1 d . . .
C18 C -0.1854(8) 0.1678(11) 0.2429(9) 0.046(5) Uani 1 1 d . . .
C19 C 0.0143(9) 0.3069(12) 0.1640(9) 0.046(5) Uani 1 1 d . . .
C20 C -0.0168(10) 0.3281(13) 0.0380(9) 0.058(6) Uani 1 1 d . . .
H20A H 0.0249 0.3089 0.0451 0.070 Uiso 1 1 calc R . .
H20B H -0.0193 0.3579 0.0011 0.070 Uiso 1 1 calc R . .
H20C H -0.0432 0.2746 0.0385 0.070 Uiso 1 1 calc R . .
C21 C -0.1292(10) 0.6105(13) 0.0711(9) 0.062(6) Uani 1 1 d . . .
H21A H -0.1665 0.6150 0.0931 0.093 Uiso 1 1 calc R . .
H21B H -0.1389 0.5909 0.0326 0.093 Uiso 1 1 calc R . .
H21C H -0.1094 0.6702 0.0700 0.093 Uiso 1 1 calc R . .
C22 C -0.0795(10) 0.6147(13) 0.1965(10) 0.053(5) Uani 1 1 d . . .
C23 C -0.0362(10) 0.3942(13) 0.0832(9) 0.055(5) Uani 1 1 d . . .
C24 C -0.0862(10) 0.5390(13) 0.0991(10) 0.057(6) Uani 1 1 d . . .
C25 C -0.0682(10) 0.5394(13) 0.1563(9) 0.053(5) Uani 1 1 d . . .
C26 C -0.0356(9) 0.4611(12) 0.1753(9) 0.051(5) Uani 1 1 d . . .
H26 H -0.0244 0.4577 0.2139 0.061 Uiso 1 1 calc R . .
C27 C -0.0191(9) 0.3880(13) 0.1389(9) 0.053(5) Uani 1 1 d . . .
N1 N 0.2735(8) 0.3317(13) 0.5075(8) 0.063(5) Uani 1 1 d . . .
N2 N -0.2036(5) 0.2540(8) 0.2608(6) 0.044(4) Uani 1 1 d . . .
H5A H 0.1648 0.2891 0.1872 0.067 Uiso 1 1 d RD . .
H5B H 0.2112 0.2679 0.2236 0.067 Uiso 1 1 d RD . .
H10B H -0.0689 -0.0006 0.0999 0.067 Uiso 1 1 d RD . .
N3 N -0.0680(8) 0.4697(9) 0.0595(7) 0.062(5) Uani 1 1 d . . .
H10A H -0.0619 0.0902 0.1133 0.14(12) Uiso 1 1 d RD . .
O1 O 0.1107(6) 0.3899(9) 0.3766(6) 0.051(3) Uani 1 1 d . . .
O2 O 0.1947(6) 0.3312(9) 0.3415(6) 0.049(3) Uani 1 1 d . . .
O3 O 0.1340(6) 0.3625(10) 0.6419(7) 0.060(4) Uani 1 1 d . . .
O4 O 0.0762(6) 0.4222(10) 0.5750(6) 0.062(4) Uani 1 1 d . . .
O5 O 0.1727(5) 0.2765(8) 0.2225(5) 0.046(3) Uani 1 1 d D . .
O6 O 0.0026(6) 0.3282(8) 0.3108(6) 0.047(3) Uani 1 1 d . . .
O7 O -0.0668(6) 0.4359(8) 0.3279(6) 0.048(3) Uani 1 1 d . . .
O8 O -0.0500(6) 0.0331(8) 0.2176(6) 0.051(3) Uani 1 1 d . . .
O9 O -0.1388(6) -0.0238(8) 0.2437(6) 0.051(3) Uani 1 1 d . . .
O10 O -0.0432(6) 0.0438(8) 0.0982(6) 0.053(3) Uani 1 1 d D . .
O11 O 0.0006(6) 0.2270(8) 0.1479(6) 0.049(3) Uani 1 1 d . . .
O12 O 0.0533(6) 0.3248(8) 0.2008(6) 0.047(3) Uani 1 1 d . . .
O13 O -0.0999(6) 0.6910(8) 0.1758(6) 0.052(3) Uani 1 1 d . . .
O14 O -0.0676(6) 0.6063(8) 0.2485(6) 0.053(3) Uani 1 1 d . . .

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 0.0377(5) 0.0115(4) 0.0509(5) 0.0001(3) -0.0050(4) 0.0005(3)
Dy2 0.0256(4) 0.0119(3) 0.0515(5) 0.0006(3) -0.0009(4) -0.0009(3)
C1 0.044(12) 0.051(13) 0.061(14) 0.001(10) 0.001(11) 0.006(10)
C2 0.052(13) 0.069(15) 0.073(15) 0.000(12) 0.000(11) 0.008(11)
C3 0.056(13) 0.072(15) 0.069(15) 0.002(12) -0.002(11) 0.006(12)
C4 0.050(13) 0.061(14) 0.063(15) 0.001(12) -0.004(11) 0.006(11)
C5 0.048(12) 0.058(14) 0.064(14) -0.001(11) -0.002(11) 0.006(10)
C6 0.049(12) 0.064(14) 0.065(15) 0.002(13) -0.002(11) 0.007(11)
C7 0.052(13) 0.066(15) 0.065(15) 0.002(12) -0.003(11) 0.007(12)
C8 0.049(13) 0.061(14) 0.064(15) 0.002(11) -0.003(11) 0.006(11)
C9 0.048(12) 0.056(13) 0.063(15) 0.000(11) -0.002(11) 0.006(10)
C10 0.043(11) 0.023(10) 0.065(13) -0.005(8) -0.004(9) 0.004(8)
C11 0.044(11) 0.026(9) 0.075(14) -0.007(9) -0.003(10) 0.000(8)
C12 0.048(11) 0.024(9) 0.075(14) -0.004(9) -0.006(10) 0.001(8)
C13 0.044(12) 0.021(9) 0.069(14) -0.003(8) -0.003(10) 0.001(8)
C14 0.046(11) 0.022(9) 0.070(13) -0.005(9) -0.004(10) 0.002(8)
C15 0.044(11) 0.025(9) 0.069(14) -0.004(9) -0.003(10) 0.001(8)
C16 0.042(11) 0.024(9) 0.070(13) -0.005(9) -0.004(10) 0.001(8)
C17 0.042(11) 0.024(9) 0.073(13) -0.007(9) -0.003(10) 0.003(8)
C18 0.045(11) 0.023(9) 0.070(13) -0.005(9) -0.003(9) 0.000(9)
C19 0.050(12) 0.025(10) 0.063(13) -0.004(9) -0.005(10) 0.004(8)
C20 0.070(14) 0.037(11) 0.068(14) -0.005(10) -0.010(11) 0.011(10)
C21 0.075(15) 0.039(12) 0.073(15) -0.007(11) -0.010(12) 0.015(11)
C22 0.064(14) 0.029(11) 0.066(15) -0.008(10) -0.008(11) 0.011(9)
C23 0.065(14) 0.032(11) 0.068(14) -0.006(9) -0.008(12) 0.011(10)
C24 0.069(14) 0.034(11) 0.069(15) -0.006(10) -0.009(12) 0.013(10)
C25 0.064(13) 0.029(10) 0.067(15) -0.005(9) -0.008(11) 0.011(9)
C26 0.057(13) 0.029(10) 0.066(14) -0.005(9) -0.007(11) 0.009(9)
C27 0.062(13) 0.030(10) 0.066(14) -0.004(9) -0.009(11) 0.009(9)
N1 0.052(11) 0.070(12) 0.067(13) 0.000(10) -0.002(9) 0.008(10)
N2 0.041(8) 0.022(7) 0.071(11) -0.005(7) -0.003(8) 0.002(7)
N3 0.074(12) 0.038(10) 0.073(12) -0.008(9) -0.010(10) 0.015(9)
O1 0.045(8) 0.044(8) 0.064(9) 0.001(6) -0.003(6) 0.008(6)
O2 0.041(7) 0.047(8) 0.060(9) 0.001(7) 0.001(7) 0.006(6)
O3 0.053(9) 0.062(10) 0.064(10) -0.001(8) -0.003(7) 0.004(7)
O4 0.054(8) 0.062(9) 0.070(10) 0.003(8) -0.004(7) 0.007(8)
O5 0.045(7) 0.031(7) 0.063(8) -0.003(6) -0.003(6) 0.003(6)
O6 0.044(7) 0.030(7) 0.069(9) -0.004(6) -0.005(7) 0.003(6)
O7 0.047(8) 0.026(7) 0.073(9) -0.007(6) -0.005(7) 0.002(6)
O8 0.051(8) 0.030(7) 0.071(9) -0.006(6) -0.002(7) 0.005(6)
O9 0.052(8) 0.024(6) 0.076(9) -0.006(6) -0.003(7) 0.002(6)
O10 0.056(8) 0.032(7) 0.072(9) 0.001(7) -0.007(7) -0.009(7)
O11 0.053(8) 0.026(7) 0.068(9) -0.002(6) -0.005(7) 0.003(6)
O12 0.049(8) 0.028(7) 0.065(9) -0.006(6) -0.009(7) 0.007(6)
O13 0.065(9) 0.026(7) 0.065(9) -0.006(6) -0.008(7) 0.012(6)
O14 0.063(9) 0.032(7) 0.063(9) -0.008(7) -0.009(7) 0.014(6)

_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 O14 2.212(15) 4_545 ?
Dy1 O7 2.226(11) 4_545 ?
Dy1 O11 2.229(11) . ?
Dy1 O8 2.265(13) . ?
Dy1 O10 2.286(12) . ?
Dy1 O4 2.286(14) 8_565 ?
Dy1 O3 2.435(14) 8_565 ?
Dy1 C4 2.75(2) 8_565 ?
Dy1 H10A 2.3436 . ?
Dy2 O12 2.210(13) . ?
Dy2 O6 2.243(12) . ?
Dy2 O13 2.259(11) 4_545 ?
Dy2 O5 2.265(11) . ?
Dy2 O9 2.277(11) 4 ?
Dy2 O1 2.293(13) . ?
Dy2 O2 2.420(12) . ?
C1 O2 1.23(2) . ?
C1 O1 1.29(2) . ?
C1 C5 1.46(3) . ?
C2 C6 1.56(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C7 1.51(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O3 1.24(2) . ?
C4 O4 1.29(2) . ?
C4 C8 1.51(3) . ?
C4 Dy1 2.75(2) 8_566 ?
C5 C9 1.39(3) . ?
C5 C6 1.39(3) . ?
C6 N1 1.30(3) . ?
C7 C8 1.38(3) . ?
C7 N1 1.38(3) . ?
C8 C9 1.36(3) . ?
C9 H27 0.9300 . ?
C10 O7 1.245(19) . ?
C10 O6 1.25(2) . ?
C10 C16 1.48(2) . ?
C11 C17 1.49(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C18 1.50(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O9 1.26(2) . ?
C13 O8 1.29(2) . ?
C13 C14 1.46(2) . ?
C14 C15 1.38(2) . ?
C14 C18 1.39(2) . ?
C15 C16 1.40(2) . ?
C15 H6 0.9300 . ?
C16 C17 1.39(2) . ?
C17 N2 1.35(2) . ?
C18 N2 1.36(2) . ?
C19 O12 1.23(2) . ?
C19 O11 1.24(2) . ?
C19 C27 1.49(3) . ?
C20 C23 1.47(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C24 1.53(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O14 1.24(2) . ?
C22 O13 1.27(2) . ?
C22 C25 1.45(3) . ?
C23 C27 1.35(3) . ?
C23 N3 1.40(2) . ?
C24 C25 1.38(3) . ?
C24 N3 1.41(2) . ?
C25 C26 1.40(2) . ?
C26 C27 1.39(3) . ?
C26 H26 0.9300 . ?
O3 Dy1 2.435(13) 8_566 ?
O4 Dy1 2.286(14) 8_566 ?
O5 H5A 0.8552 . ?
O5 H5B 0.8481 . ?
O7 Dy1 2.226(11) 4 ?
O9 Dy2 2.277(11) 4_545 ?
O10 H10B 0.8480 . ?
O10 H10A 0.8542 . ?
O13 Dy2 2.259(11) 4 ?
O14 Dy1 2.212(15) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Dy1 O7 87.2(5) 4_545 4_545 ?
O14 Dy1 O11 96.0(5) 4_545 . ?
O7 Dy1 O11 174.5(5) 4_545 . ?
O14 Dy1 O8 79.8(5) 4_545 . ?
O7 Dy1 O8 86.7(4) 4_545 . ?
O11 Dy1 O8 98.3(4) . . ?
O14 Dy1 O10 154.9(5) 4_545 . ?
O7 Dy1 O10 95.0(4) 4_545 . ?
O11 Dy1 O10 84.1(4) . . ?
O8 Dy1 O10 75.3(5) . . ?
O14 Dy1 O4 132.8(5) 4_545 8_565 ?
O7 Dy1 O4 84.8(5) 4_545 8_565 ?
O11 Dy1 O4 89.7(5) . 8_565 ?
O8 Dy1 O4 145.6(5) . 8_565 ?
O10 Dy1 O4 72.3(5) . 8_565 ?
O14 Dy1 O3 78.9(5) 4_545 8_565 ?
O7 Dy1 O3 90.5(5) 4_545 8_565 ?
O11 Dy1 O3 85.7(5) . 8_565 ?
O8 Dy1 O3 158.7(5) . 8_565 ?
O10 Dy1 O3 126.0(5) . 8_565 ?
O4 Dy1 O3 54.7(5) 8_565 8_565 ?
O14 Dy1 C4 105.4(6) 4_545 8_565 ?
O7 Dy1 C4 87.9(6) 4_545 8_565 ?
O11 Dy1 C4 86.9(6) . 8_565 ?
O8 Dy1 C4 172.3(6) . 8_565 ?
O10 Dy1 C4 99.6(6) . 8_565 ?
O4 Dy1 C4 27.9(5) 8_565 8_565 ?
O3 Dy1 C4 26.8(5) 8_565 8_565 ?
O14 Dy1 H10A 139.5 4_545 . ?
O7 Dy1 H10A 113.4 4_545 . ?
O11 Dy1 H10A 66.8 . . ?
O8 Dy1 H10A 67.7 . . ?
O10 Dy1 H10A 21.2 . . ?
O4 Dy1 H10A 85.3 8_565 . ?
O3 Dy1 H10A 132.0 8_565 . ?
C4 Dy1 H10A 109.6 8_565 . ?
O12 Dy2 O6 77.4(5) . . ?
O12 Dy2 O13 107.0(4) . 4_545 ?
O6 Dy2 O13 80.4(5) . 4_545 ?
O12 Dy2 O5 75.3(4) . . ?
O6 Dy2 O5 144.4(4) . . ?
O13 Dy2 O5 86.3(4) 4_545 . ?
O12 Dy2 O9 88.6(5) . 4 ?
O6 Dy2 O9 117.1(4) . 4 ?
O13 Dy2 O9 159.3(5) 4_545 4 ?
O5 Dy2 O9 84.6(4) . 4 ?
O12 Dy2 O1 151.9(4) . . ?
O6 Dy2 O1 80.7(5) . . ?
O13 Dy2 O1 86.1(5) 4_545 . ?
O5 Dy2 O1 131.3(4) . . ?
O9 Dy2 O1 85.9(5) 4 . ?
O12 Dy2 O2 151.4(5) . . ?
O6 Dy2 O2 130.6(5) . . ?
O13 Dy2 O2 76.8(4) 4_545 . ?
O5 Dy2 O2 76.7(4) . . ?
O9 Dy2 O2 83.1(4) 4 . ?
O1 Dy2 O2 54.7(4) . . ?
O2 C1 O1 119.2(19) . . ?
O2 C1 C5 121.1(18) . . ?
O1 C1 C5 119.5(19) . . ?
C6 C2 H2A 109.5 . . ?
C6 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 O4 118(2) . . ?
O3 C4 C8 126(2) . . ?
O4 C4 C8 116(2) . . ?
O3 C4 Dy1 62.5(11) . 8_566 ?
O4 C4 Dy1 55.9(10) . 8_566 ?
C8 C4 Dy1 171.5(16) . 8_566 ?
C9 C5 C6 116(2) . . ?
C9 C5 C1 118.1(19) . . ?
C6 C5 C1 126.3(19) . . ?
N1 C6 C5 123(2) . . ?
N1 C6 C2 114.4(18) . . ?
C5 C6 C2 122(2) . . ?
C8 C7 N1 119(2) . . ?
C8 C7 C3 127(2) . . ?
N1 C7 C3 114.3(18) . . ?
C9 C8 C7 119(2) . . ?
C9 C8 C4 118.1(19) . . ?
C7 C8 C4 123(2) . . ?
C8 C9 C5 122(2) . . ?
C8 C9 H27 118.9 . . ?
C5 C9 H27 118.9 . . ?
O7 C10 O6 122.8(17) . . ?
O7 C10 C16 118.6(16) . . ?
O6 C10 C16 118.6(15) . . ?
C17 C11 H11A 109.5 . . ?
C17 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C17 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C12 H12A 109.5 . . ?
C18 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C18 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O9 C13 O8 118.3(15) . . ?
O9 C13 C14 122.6(17) . . ?
O8 C13 C14 118.8(16) . . ?
C15 C14 C18 119.4(16) . . ?
C15 C14 C13 120.5(17) . . ?
C18 C14 C13 120.1(17) . . ?
C14 C15 C16 121.9(17) . . ?
C14 C15 H6 119.1 . . ?
C16 C15 H6 119.1 . . ?
C17 C16 C15 115.8(16) . . ?
C17 C16 C10 126.6(16) . . ?
C15 C16 C10 117.6(16) . . ?
N2 C17 C16 122.8(15) . . ?
N2 C17 C11 113.5(15) . . ?
C16 C17 C11 123.7(16) . . ?
N2 C18 C14 119.4(16) . . ?
N2 C18 C12 113.9(14) . . ?
C14 C18 C12 126.7(16) . . ?
O12 C19 O11 124.5(17) . . ?
O12 C19 C27 116.4(16) . . ?
O11 C19 C27 119.1(18) . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O14 C22 O13 121.5(18) . . ?
O14 C22 C25 121.3(18) . . ?
O13 C22 C25 117.1(19) . . ?
C27 C23 N3 124.4(18) . . ?
C27 C23 C20 124.0(18) . . ?
N3 C23 C20 111.1(18) . . ?
C25 C24 N3 123.3(18) . . ?
C25 C24 C21 125.2(18) . . ?
N3 C24 C21 111.4(18) . . ?
C24 C25 C26 116.2(18) . . ?
C24 C25 C22 125.0(18) . . ?
C26 C25 C22 118.8(19) . . ?
C27 C26 C25 122.9(19) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C23 C27 C26 117.4(18) . . ?
C23 C27 C19 124.2(18) . . ?
C26 C27 C19 118.4(19) . . ?
C6 N1 C7 121.0(18) . . ?
C17 N2 C18 120.7(14) . . ?
C23 N3 C24 115.3(17) . . ?
C1 O1 Dy2 94.7(12) . . ?
C1 O2 Dy2 90.3(12) . . ?
C4 O3 Dy1 90.7(12) . 8_566 ?
C4 O4 Dy1 96.2(13) . 8_566 ?
Dy2 O5 H5A 113.1 . . ?
Dy2 O5 H5B 135.0 . . ?
H5A O5 H5B 104.9 . . ?
C10 O6 Dy2 153.4(12) . . ?
C10 O7 Dy1 141.9(12) . 4 ?
C13 O8 Dy1 149.3(12) . . ?
C13 O9 Dy2 117.7(11) . 4_545 ?
Dy1 O10 H10B 127.4 . . ?
Dy1 O10 H10A 83.2 . . ?
H10B O10 H10A 104.5 . . ?
C19 O11 Dy1 138.3(13) . . ?
C19 O12 Dy2 161.8(13) . . ?
C22 O13 Dy2 129.4(13) . 4 ?
C22 O14 Dy1 170.1(14) . 4 ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C5 C9 -167.6(19) . . . . ?
O1 C1 C5 C9 8(3) . . . . ?
O2 C1 C5 C6 11(3) . . . . ?
O1 C1 C5 C6 -173(2) . . . . ?
C9 C5 C6 N1 0(3) . . . . ?
C1 C5 C6 N1 -179(2) . . . . ?
C9 C5 C6 C2 178.0(19) . . . . ?
C1 C5 C6 C2 -1(4) . . . . ?
N1 C7 C8 C9 -5(3) . . . . ?
C3 C7 C8 C9 178(2) . . . . ?
N1 C7 C8 C4 177(2) . . . . ?
C3 C7 C8 C4 0(4) . . . . ?
O3 C4 C8 C9 165(2) . . . . ?
O4 C4 C8 C9 -16(3) . . . . ?
Dy1 C4 C8 C9 -6(12) 8_566 . . . ?
O3 C4 C8 C7 -17(4) . . . . ?
O4 C4 C8 C7 162(2) . . . . ?
Dy1 C4 C8 C7 172(9) 8_566 . . . ?
C7 C8 C9 C5 4(3) . . . . ?
C4 C8 C9 C5 -178(2) . . . . ?
C6 C5 C9 C8 -1(3) . . . . ?
C1 C5 C9 C8 178(2) . . . . ?
O9 C13 C14 C15 141(2) . . . . ?
O8 C13 C14 C15 -32(3) . . . . ?
O9 C13 C14 C18 -38(3) . . . . ?
O8 C13 C14 C18 149.0(19) . . . . ?
C18 C14 C15 C16 0(3) . . . . ?
C13 C14 C15 C16 -178.3(19) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C14 C15 C16 C10 -176.3(18) . . . . ?
O7 C10 C16 C17 5(3) . . . . ?
O6 C10 C16 C17 -175.4(19) . . . . ?
O7 C10 C16 C15 -177.0(18) . . . . ?
O6 C10 C16 C15 3(3) . . . . ?
C15 C16 C17 N2 -2(3) . . . . ?
C10 C16 C17 N2 176.3(18) . . . . ?
C15 C16 C17 C11 179.9(18) . . . . ?
C10 C16 C17 C11 -2(3) . . . . ?
C15 C14 C18 N2 -3(3) . . . . ?
C13 C14 C18 N2 175.7(17) . . . . ?
C15 C14 C18 C12 174.9(19) . . . . ?
C13 C14 C18 C12 -6(3) . . . . ?
N3 C24 C25 C26 -6(3) . . . . ?
C21 C24 C25 C26 172(2) . . . . ?
N3 C24 C25 C22 172(2) . . . . ?
C21 C24 C25 C22 -10(4) . . . . ?
O14 C22 C25 C24 173(2) . . . . ?
O13 C22 C25 C24 -10(3) . . . . ?
O14 C22 C25 C26 -9(3) . . . . ?
O13 C22 C25 C26 168.4(19) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
C22 C25 C26 C27 -176(2) . . . . ?
N3 C23 C27 C26 1(3) . . . . ?
C20 C23 C27 C26 173(2) . . . . ?
N3 C23 C27 C19 179.3(19) . . . . ?
C20 C23 C27 C19 -9(3) . . . . ?
C25 C26 C27 C23 0(3) . . . . ?
C25 C26 C27 C19 -178.5(19) . . . . ?
O12 C19 C27 C23 143(2) . . . . ?
O11 C19 C27 C23 -38(3) . . . . ?
O12 C19 C27 C26 -39(3) . . . . ?
O11 C19 C27 C26 139(2) . . . . ?
C5 C6 N1 C7 -1(4) . . . . ?
C2 C6 N1 C7 -179.1(19) . . . . ?
C8 C7 N1 C6 3(3) . . . . ?
C3 C7 N1 C6 -179(2) . . . . ?
C16 C17 N2 C18 -1(3) . . . . ?
C11 C17 N2 C18 177.7(16) . . . . ?
C14 C18 N2 C17 3(3) . . . . ?
C12 C18 N2 C17 -174.8(17) . . . . ?
C27 C23 N3 C24 -5(3) . . . . ?
C20 C23 N3 C24 -177.3(18) . . . . ?
C25 C24 N3 C23 7(3) . . . . ?
C21 C24 N3 C23 -171.0(18) . . . . ?
O2 C1 O1 Dy2 10.7(19) . . . . ?
C5 C1 O1 Dy2 -165.1(17) . . . . ?
O12 Dy2 O1 C1 -169.5(11) . . . . ?
O6 Dy2 O1 C1 151.6(12) . . . . ?
O13 Dy2 O1 C1 70.7(11) 4_545 . . . ?
O5 Dy2 O1 C1 -10.9(13) . . . . ?
O9 Dy2 O1 C1 -90.2(11) 4 . . . ?
O2 Dy2 O1 C1 -5.8(11) . . . . ?
O1 C1 O2 Dy2 -10.1(18) . . . . ?
C5 C1 O2 Dy2 165.7(18) . . . . ?
O12 Dy2 O2 C1 170.0(11) . . . . ?
O6 Dy2 O2 C1 -24.0(13) . . . . ?
O13 Dy2 O2 C1 -88.6(12) 4_545 . . . ?
O5 Dy2 O2 C1 -177.9(12) . . . . ?
O9 Dy2 O2 C1 96.0(12) 4 . . . ?
O1 Dy2 O2 C1 6.0(11) . . . . ?
O4 C4 O3 Dy1 2(2) . . . 8_566 ?
C8 C4 O3 Dy1 -178(2) . . . 8_566 ?
O3 C4 O4 Dy1 -2(2) . . . 8_566 ?
C8 C4 O4 Dy1 178.3(16) . . . 8_566 ?
O7 C10 O6 Dy2 -61(4) . . . . ?
C16 C10 O6 Dy2 120(2) . . . . ?
O12 Dy2 O6 C10 -57(3) . . . . ?
O13 Dy2 O6 C10 -167(3) 4_545 . . . ?
O5 Dy2 O6 C10 -98(3) . . . . ?
O9 Dy2 O6 C10 24(3) 4 . . . ?
O1 Dy2 O6 C10 105(3) . . . . ?
O2 Dy2 O6 C10 129(3) . . . . ?
O6 C10 O7 Dy1 29(3) . . . 4 ?
C16 C10 O7 Dy1 -151.4(15) . . . 4 ?
O9 C13 O8 Dy1 145.6(17) . . . . ?
C14 C13 O8 Dy1 -41(3) . . . . ?
O14 Dy1 O8 C13 110(2) 4_545 . . . ?
O7 Dy1 O8 C13 -162(2) 4_545 . . . ?
O11 Dy1 O8 C13 15(2) . . . . ?
O10 Dy1 O8 C13 -66(2) . . . . ?
O4 Dy1 O8 C13 -86(2) 8_565 . . . ?
O3 Dy1 O8 C13 115(2) 8_565 . . . ?
C4 Dy1 O8 C13 -116(4) 8_565 . . . ?
O8 C13 O9 Dy2 -8(2) . . . 4_545 ?
C14 C13 O9 Dy2 178.9(14) . . . 4_545 ?
O12 C19 O11 Dy1 -4(3) . . . . ?
C27 C19 O11 Dy1 177.9(13) . . . . ?
O14 Dy1 O11 C19 26(2) 4_545 . . . ?
O7 Dy1 O11 C19 -98(5) 4_545 . . . ?
O8 Dy1 O11 C19 107(2) . . . . ?
O10 Dy1 O11 C19 -179(2) . . . . ?
O4 Dy1 O11 C19 -107(2) 8_565 . . . ?
O3 Dy1 O11 C19 -52(2) 8_565 . . . ?
C4 Dy1 O11 C19 -79(2) 8_565 . . . ?
O11 C19 O12 Dy2 -67(5) . . . . ?
C27 C19 O12 Dy2 112(4) . . . . ?
O6 Dy2 O12 C19 -27(4) . . . . ?
O13 Dy2 O12 C19 49(4) 4_545 . . . ?
O5 Dy2 O12 C19 130(4) . . . . ?
O9 Dy2 O12 C19 -145(4) 4 . . . ?
O1 Dy2 O12 C19 -66(4) . . . . ?
O2 Dy2 O12 C19 142(4) . . . . ?
O14 C22 O13 Dy2 14(3) . . . 4 ?
C25 C22 O13 Dy2 -163.0(13) . . . 4 ?
O13 C22 O14 Dy1 -132(7) . . . 4 ?
C25 C22 O14 Dy1 45(9) . . . 4 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.246


data_892852(2)
_database_code_depnum_ccdc_archive 'CCDC 892852'
#TrackingRef 'c.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H29 Dy2 N3 O16'
_chemical_formula_weight         976.53

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'
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   C2/c

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   10.5222(14)
_cell_length_b                   14.6134(19)
_cell_length_c                   39.044(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.677(2)
_cell_angle_gamma                90.00
_cell_volume                     5997.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1712
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      21.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3776
_exptl_absorpt_coefficient_mu    5.030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3546
_exptl_absorpt_correction_T_max  0.5191
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15270
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.20
_reflns_number_total             5392
_reflns_number_gt                3647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. Moreover, the coordinated
water H atoms were located in a difference Fourier map, and were refined
with distance restraints of O-H = 0.85(0.02) and H...H 1.35(0.02)\%A, but
their U</i>~iso~ values were set equal to 1.5 U~eq~(parent atom O).
;

_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^)+(0.0224P)^2^+0.0000P] 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         5392

_refine_ls_number_parameters     464
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.975
_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
Dy1 Dy 0.53530(4) -0.00600(3) 0.048350(11) 0.01739(12) Uani 1 1 d . . .
Dy2 Dy 0.5000 0.21239(4) 0.2500 0.02047(17) Uani 1 2 d S . .
Dy3 Dy 0.5000 0.57973(4) 0.2500 0.01664(16) Uani 1 2 d S . .
N1 N -0.0568(6) -0.1270(5) 0.0492(2) 0.0258(19) Uani 1 1 d . . .
N2 N 0.7496(7) 0.3509(5) 0.1281(2) 0.033(2) Uani 1 1 d . . .
N3 N 0.2151(7) 0.3846(5) 0.1439(2) 0.031(2) Uani 1 1 d . . .
C1 C 0.0581(8) 0.0123(7) 0.0628(3) 0.042(3) Uani 1 1 d . . .
H1A H -0.0248 0.0333 0.0685 0.063 Uiso 1 1 calc R . .
H1B H 0.0986 0.0581 0.0494 0.063 Uiso 1 1 calc R . .
H1C H 0.1086 0.0011 0.0835 0.063 Uiso 1 1 calc R . .
C2 C -0.1862(8) -0.2639(6) 0.0445(3) 0.036(3) Uani 1 1 d . . .
H2A H -0.1698 -0.2854 0.0675 0.053 Uiso 1 1 calc R . .
H2B H -0.1998 -0.3153 0.0294 0.053 Uiso 1 1 calc R . .
H2C H -0.2607 -0.2259 0.0436 0.053 Uiso 1 1 calc R . .
C3 C -0.0126(8) -0.3275(6) -0.0111(3) 0.023(2) Uani 1 1 d . . .
C4 C 0.0454(8) -0.0747(6) 0.0425(2) 0.021(2) Uani 1 1 d U . .
C5 C -0.0734(8) -0.2092(6) 0.0333(2) 0.025(2) Uani 1 1 d . . .
C6 C 0.0056(8) -0.2386(6) 0.0075(2) 0.021(2) Uani 1 1 d U . .
C7 C 0.1045(8) -0.1807(5) -0.0009(2) 0.021(2) Uani 1 1 d . . .
H7 H 0.1546 -0.1957 -0.0190 0.025 Uiso 1 1 calc R . .
C8 C 0.1290(7) -0.1018(6) 0.0173(2) 0.022(2) Uani 1 1 d . . .
C9 C 0.2518(8) -0.0509(6) 0.0105(3) 0.021(2) Uani 1 1 d U . .
C10 C 0.5265(9) 0.1493(7) 0.1120(3) 0.030(2) Uani 1 1 d . . .
C11 C 0.7679(9) 0.2398(7) 0.0834(3) 0.046(3) Uani 1 1 d . . .
H11A H 0.8394 0.2788 0.0797 0.068 Uiso 1 1 calc R . .
H11B H 0.7133 0.2380 0.0630 0.068 Uiso 1 1 calc R . .
H11C H 0.7975 0.1791 0.0888 0.068 Uiso 1 1 calc R . .
C12 C 0.7705(10) 0.4686(8) 0.1710(3) 0.064(4) Uani 1 1 d . . .
H12A H 0.8535 0.4705 0.1617 0.096 Uiso 1 1 calc R . .
H12B H 0.7788 0.4605 0.1954 0.096 Uiso 1 1 calc R . .
H12C H 0.7266 0.5249 0.1658 0.096 Uiso 1 1 calc R . .
C13 C 0.5310(8) 0.2785(6) 0.1523(2) 0.025(2) Uani 1 1 d . . .
H13 H 0.4577 0.2531 0.1607 0.030 Uiso 1 1 calc R . .
C14 C 0.5853(9) 0.2380(6) 0.1245(2) 0.027(2) Uani 1 1 d . . .
C15 C 0.6951(9) 0.2765(6) 0.1127(2) 0.029(2) Uani 1 1 d . . .
C16 C 0.6959(9) 0.3897(7) 0.1552(2) 0.032(3) Uani 1 1 d . . .
C17 C 0.5833(8) 0.3569(6) 0.1681(2) 0.023(2) Uani 1 1 d . . .
C18 C 0.5224(8) 0.3905(6) 0.1998(2) 0.023(2) Uani 1 1 d . . .
C19 C 0.3112(9) 0.5345(6) 0.1490(3) 0.039(3) Uani 1 1 d . . .
H19A H 0.4000 0.5222 0.1536 0.059 Uiso 1 1 calc R . .
H19B H 0.2892 0.5915 0.1594 0.059 Uiso 1 1 calc R . .
H19C H 0.2941 0.5381 0.1246 0.059 Uiso 1 1 calc R . .
C20 C 0.1365(9) 0.2331(6) 0.1312(3) 0.040(3) Uani 1 1 d . . .
H20A H 0.1164 0.2556 0.1085 0.060 Uiso 1 1 calc R . .
H20B H 0.0694 0.1939 0.1382 0.060 Uiso 1 1 calc R . .
H20C H 0.2148 0.1993 0.1314 0.060 Uiso 1 1 calc R . .
C21 C 0.0383(10) 0.2341(7) 0.2041(2) 0.029(2) Uani 1 1 d . . .
C22 C 0.1924(9) 0.5514(6) 0.2171(3) 0.029(2) Uani 1 1 d . . .
C23 C 0.2338(8) 0.4591(6) 0.1634(3) 0.026(2) Uani 1 1 d . . .
C24 C 0.1508(9) 0.3128(6) 0.1557(3) 0.028(3) Uani 1 1 d . . .
C25 C 0.0963(8) 0.3137(5) 0.1873(2) 0.019(2) Uani 1 1 d . . .
C26 C 0.1087(7) 0.3947(6) 0.2063(2) 0.025(2) Uani 1 1 d . . .
H26 H 0.0700 0.3989 0.2272 0.029 Uiso 1 1 calc R . .
C27 C 0.1775(8) 0.4689(6) 0.1948(2) 0.022(2) Uani 1 1 d . . .
O1 O -0.0320(5) -0.4012(4) 0.00540(16) 0.0252(15) Uani 1 1 d . . .
O2 O -0.0056(6) -0.3288(4) -0.04271(17) 0.0307(17) Uani 1 1 d . . .
O3 O 0.2825(6) -0.0447(4) -0.02028(17) 0.0334(17) Uani 1 1 d . . .
O4 O 0.3182(5) -0.0254(4) 0.03638(17) 0.0297(17) Uani 1 1 d . . .
O5 O 0.4605(6) -0.0526(4) 0.10105(19) 0.0333(17) Uani 1 1 d D . .
H5A H 0.404(6) -0.089(4) 0.108(2) 0.050 Uiso 1 1 d D . .
H5B H 0.447(8) -0.001(3) 0.111(2) 0.050 Uiso 1 1 d D . .
O6 O 0.7146(6) -0.0629(5) 0.07672(17) 0.0308(17) Uani 1 1 d D . .
H6A H 0.780(5) -0.076(6) 0.0657(17) 0.046 Uiso 1 1 d D . .
H6B H 0.720(7) -0.098(5) 0.0943(14) 0.046 Uiso 1 1 d D . .
O7 O 0.5541(6) 0.1197(4) 0.08229(16) 0.0320(17) Uani 1 1 d . . .
O8 O 0.4552(7) 0.1085(5) 0.13144(19) 0.058(2) Uani 1 1 d . . .
O9 O 0.7020(5) 0.2753(5) 0.2381(2) 0.0379(18) Uani 1 1 d D . .
H9A H 0.774(4) 0.255(5) 0.233(2) 0.057 Uiso 1 1 d D . .
H9B H 0.717(7) 0.325(4) 0.249(2) 0.057 Uiso 1 1 d D . .
O10 O 0.3618(6) 0.1522(5) 0.20657(18) 0.0366(18) Uani 1 1 d D . .
H10A H 0.288(4) 0.165(6) 0.199(2) 0.055 Uiso 1 1 d D . .
H10B H 0.394(7) 0.117(6) 0.1922(18) 0.055 Uiso 1 1 d D . .
O11 O 0.4515(6) 0.3354(4) 0.21489(16) 0.0281(16) Uani 1 1 d . . .
O12 O 0.5435(6) 0.4722(4) 0.21003(16) 0.0334(17) Uani 1 1 d . . .
O13 O 0.2990(6) 0.5688(5) 0.23080(19) 0.047(2) Uani 1 1 d . . .
O14 O 0.0961(6) 0.5995(5) 0.22007(19) 0.049(2) Uani 1 1 d . . .
O15 O -0.0660(8) 0.2394(6) 0.2171(3) 0.091(3) Uani 1 1 d . . .
O16 O 0.0996(6) 0.1584(4) 0.20572(17) 0.0379(18) Uani 1 1 d . . .

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 0.0180(2) 0.0167(2) 0.0178(2) -0.0035(2) 0.00358(18) -0.00484(19)
Dy2 0.0181(3) 0.0137(3) 0.0296(4) 0.000 0.0009(3) 0.000
Dy3 0.0161(3) 0.0140(3) 0.0201(4) 0.000 0.0042(3) 0.000
N1 0.016(4) 0.020(4) 0.042(5) -0.016(4) 0.011(4) 0.000(3)
N2 0.030(5) 0.038(5) 0.031(5) 0.000(4) 0.010(4) -0.020(4)
N3 0.032(5) 0.023(5) 0.040(5) -0.001(4) 0.008(4) 0.001(4)
C1 0.029(6) 0.044(7) 0.053(8) -0.026(6) 0.014(5) -0.014(5)
C2 0.027(6) 0.031(6) 0.049(8) -0.005(5) 0.010(5) -0.003(5)
C3 0.017(5) 0.014(5) 0.038(7) 0.000(5) 0.008(5) -0.002(4)
C4 0.021(2) 0.021(2) 0.022(2) 0.0001(10) 0.0008(10) 0.0002(10)
C5 0.024(5) 0.018(5) 0.034(6) 0.001(5) 0.007(5) 0.005(4)
C6 0.021(2) 0.021(2) 0.021(2) -0.0004(10) 0.0003(10) 0.0000(10)
C7 0.022(5) 0.022(5) 0.019(6) 0.000(4) 0.007(4) -0.004(4)
C8 0.013(4) 0.026(5) 0.027(6) 0.002(5) -0.004(4) -0.004(4)
C9 0.015(5) 0.019(5) 0.029(6) -0.004(5) 0.006(5) 0.003(4)
C10 0.029(6) 0.030(6) 0.030(6) -0.008(5) 0.004(5) -0.008(5)
C11 0.049(7) 0.048(7) 0.041(7) -0.013(6) 0.023(6) -0.016(6)
C12 0.057(8) 0.068(9) 0.071(10) -0.036(8) 0.033(7) -0.035(7)
C13 0.035(6) 0.016(5) 0.024(6) 0.000(4) 0.010(5) -0.006(4)
C14 0.030(6) 0.028(6) 0.025(6) -0.008(5) 0.012(5) -0.007(5)
C15 0.035(6) 0.027(6) 0.023(6) -0.007(5) 0.000(5) -0.005(5)
C16 0.038(6) 0.031(6) 0.028(6) -0.011(5) 0.021(5) -0.017(5)
C17 0.025(5) 0.024(5) 0.020(5) 0.009(5) 0.004(4) -0.003(4)
C18 0.018(5) 0.024(5) 0.025(6) -0.002(5) 0.000(4) 0.000(4)
C19 0.047(7) 0.033(6) 0.037(7) 0.006(5) -0.003(6) -0.011(5)
C20 0.068(8) 0.022(6) 0.031(7) -0.005(5) 0.008(6) -0.011(5)
C21 0.036(6) 0.033(6) 0.020(6) -0.007(5) 0.006(5) -0.009(5)
C22 0.034(6) 0.022(5) 0.031(6) 0.002(5) 0.007(5) -0.001(5)
C23 0.024(5) 0.019(5) 0.035(7) 0.004(5) 0.009(5) -0.006(4)
C24 0.024(5) 0.021(6) 0.039(7) 0.000(5) 0.003(5) 0.000(4)
C25 0.022(5) 0.013(5) 0.023(6) 0.005(4) 0.004(5) 0.001(4)
C26 0.015(5) 0.034(6) 0.025(6) 0.001(5) 0.003(4) 0.010(4)
C27 0.021(5) 0.018(5) 0.028(6) 0.001(4) 0.004(5) 0.003(4)
O1 0.025(3) 0.016(3) 0.034(4) 0.002(3) 0.001(3) -0.003(3)
O2 0.042(4) 0.029(4) 0.022(4) -0.007(3) 0.013(4) -0.011(3)
O3 0.028(4) 0.043(4) 0.031(4) 0.008(4) 0.008(3) -0.011(3)
O4 0.024(4) 0.035(4) 0.030(4) -0.011(3) 0.006(3) -0.008(3)
O5 0.031(4) 0.027(4) 0.042(5) -0.007(4) 0.011(4) -0.005(3)
O6 0.025(4) 0.039(4) 0.029(4) 0.003(3) 0.014(3) 0.000(3)
O7 0.037(4) 0.028(4) 0.032(4) -0.007(3) 0.008(3) -0.010(3)
O8 0.072(5) 0.050(5) 0.056(5) -0.020(4) 0.037(5) -0.035(4)
O9 0.023(4) 0.038(5) 0.053(5) -0.001(4) 0.007(4) 0.000(3)
O10 0.026(4) 0.037(4) 0.047(5) -0.009(4) 0.000(4) 0.005(3)
O11 0.035(4) 0.028(4) 0.022(4) 0.008(3) 0.008(3) -0.002(3)
O12 0.043(4) 0.030(4) 0.029(4) -0.012(3) 0.017(3) -0.007(3)
O13 0.019(4) 0.067(5) 0.055(5) -0.031(4) -0.011(4) 0.000(4)
O14 0.038(4) 0.042(5) 0.067(6) -0.026(4) -0.003(4) 0.013(4)
O15 0.066(6) 0.066(6) 0.147(9) 0.002(6) 0.074(6) -0.005(5)
O16 0.051(5) 0.022(4) 0.041(5) 0.007(4) 0.006(4) 0.003(3)

_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 O7 2.268(6) . ?
Dy1 O6 2.299(6) . ?
Dy1 O4 2.328(6) . ?
Dy1 O5 2.339(7) . ?
Dy1 O1 2.355(6) 3 ?
Dy1 O3 2.371(6) 5_655 ?
Dy1 O2 2.443(6) 7_545 ?
Dy1 O1 2.497(6) 7_545 ?
Dy1 C3 2.839(9) 7_545 ?
Dy1 Dy1 3.8178(10) 5_655 ?
Dy2 O14 2.285(7) 3_545 ?
Dy2 O14 2.285(7) 4_545 ?
Dy2 O11 2.303(6) . ?
Dy2 O11 2.303(6) 2_655 ?
Dy2 O10 2.353(6) . ?
Dy2 O10 2.353(6) 2_655 ?
Dy2 O9 2.382(6) . ?
Dy2 O9 2.382(6) 2_655 ?
Dy3 O13 2.217(6) . ?
Dy3 O13 2.217(6) 2_655 ?
Dy3 O12 2.276(6) . ?
Dy3 O12 2.276(6) 2_655 ?
Dy3 O16 2.362(7) 3 ?
Dy3 O16 2.362(6) 4 ?
Dy3 O15 2.738(9) 3 ?
Dy3 O15 2.738(9) 4 ?
Dy3 C21 2.921(10) 3 ?
Dy3 C21 2.921(10) 4 ?
N1 C4 1.356(10) . ?
N1 C5 1.360(10) . ?
N2 C16 1.348(11) . ?
N2 C15 1.356(11) . ?
N3 C23 1.337(11) . ?
N3 C24 1.341(11) . ?
C1 C4 1.501(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C5 1.513(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O2 1.241(11) . ?
C3 O1 1.276(10) . ?
C3 C6 1.496(12) . ?
C3 Dy1 2.839(9) 7_545 ?
C4 C8 1.407(11) . ?
C5 C6 1.401(12) . ?
C6 C7 1.393(11) . ?
C7 C8 1.371(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.524(11) . ?
C9 O4 1.258(10) . ?
C9 O3 1.263(10) . ?
C10 O8 1.244(11) . ?
C10 O7 1.283(10) . ?
C10 C14 1.508(12) . ?
C11 C15 1.505(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C16 1.510(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.383(12) . ?
C13 C17 1.402(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(12) . ?
C16 C17 1.395(11) . ?
C17 C18 1.503(12) . ?
C18 O11 1.261(10) . ?
C18 O12 1.276(10) . ?
C19 C23 1.496(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C24 1.509(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O15 1.233(11) . ?
C21 O16 1.281(11) . ?
C21 C25 1.481(12) . ?
C21 Dy3 2.921(10) 3_445 ?
C22 O14 1.243(10) . ?
C22 O13 1.246(10) . ?
C22 C27 1.492(12) . ?
C23 C27 1.393(12) . ?
C24 C25 1.384(12) . ?
C25 C26 1.401(11) . ?
C26 C27 1.391(11) . ?
C26 H26 0.9300 . ?
O1 Dy1 2.355(6) 3_445 ?
O1 Dy1 2.497(6) 7_545 ?
O2 Dy1 2.443(6) 7_545 ?
O3 Dy1 2.371(6) 5_655 ?
O5 H5A 0.85(2) . ?
O5 H5B 0.85(2) . ?
O6 H6A 0.85(2) . ?
O6 H6B 0.85(2) . ?
O9 H9A 0.85(2) . ?
O9 H9B 0.85(2) . ?
O10 H10A 0.84(2) . ?
O10 H10B 0.85(2) . ?
O14 Dy2 2.285(7) 3_455 ?
O15 Dy3 2.738(9) 3_445 ?
O16 Dy3 2.362(6) 3_445 ?

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
O7 Dy1 O6 88.0(2) . . ?
O7 Dy1 O4 105.9(2) . . ?
O6 Dy1 O4 146.0(2) . . ?
O7 Dy1 O5 75.3(2) . . ?
O6 Dy1 O5 76.9(2) . . ?
O4 Dy1 O5 76.9(2) . . ?
O7 Dy1 O1 84.5(2) . 3 ?
O6 Dy1 O1 142.3(2) . 3 ?
O4 Dy1 O1 71.1(2) . 3 ?
O5 Dy1 O1 135.5(2) . 3 ?
O7 Dy1 O3 88.1(2) . 5_655 ?
O6 Dy1 O3 70.9(2) . 5_655 ?
O4 Dy1 O3 138.8(2) . 5_655 ?
O5 Dy1 O3 144.1(2) . 5_655 ?
O1 Dy1 O3 72.0(2) 3 5_655 ?
O7 Dy1 O2 149.4(2) . 7_545 ?
O6 Dy1 O2 77.5(2) . 7_545 ?
O4 Dy1 O2 75.0(2) . 7_545 ?
O5 Dy1 O2 75.2(2) . 7_545 ?
O1 Dy1 O2 123.1(2) 3 7_545 ?
O3 Dy1 O2 111.7(2) 5_655 7_545 ?
O7 Dy1 O1 158.1(2) . 7_545 ?
O6 Dy1 O1 100.8(2) . 7_545 ?
O4 Dy1 O1 77.9(2) . 7_545 ?
O5 Dy1 O1 126.1(2) . 7_545 ?
O1 Dy1 O1 76.3(2) 3 7_545 ?
O3 Dy1 O1 76.2(2) 5_655 7_545 ?
O2 Dy1 O1 52.5(2) 7_545 7_545 ?
O7 Dy1 C3 175.1(3) . 7_545 ?
O6 Dy1 C3 89.1(3) . 7_545 ?
O4 Dy1 C3 74.6(2) . 7_545 ?
O5 Dy1 C3 100.2(2) . 7_545 ?
O1 Dy1 C3 100.2(3) 3 7_545 ?
O3 Dy1 C3 94.7(2) 5_655 7_545 ?
O2 Dy1 C3 25.8(2) 7_545 7_545 ?
O1 Dy1 C3 26.7(2) 7_545 7_545 ?
O7 Dy1 Dy1 123.23(16) . 5_655 ?
O6 Dy1 Dy1 127.63(16) . 5_655 ?
O4 Dy1 Dy1 70.32(16) . 5_655 ?
O5 Dy1 Dy1 145.64(17) . 5_655 ?
O1 Dy1 Dy1 39.45(14) 3 5_655 ?
O3 Dy1 Dy1 69.68(16) 5_655 5_655 ?
O2 Dy1 Dy1 86.46(16) 7_545 5_655 ?
O1 Dy1 Dy1 36.82(13) 7_545 5_655 ?
C3 Dy1 Dy1 61.6(2) 7_545 5_655 ?
O14 Dy2 O14 87.5(4) 3_545 4_545 ?
O14 Dy2 O11 110.5(2) 3_545 . ?
O14 Dy2 O11 141.0(2) 4_545 . ?
O14 Dy2 O11 141.0(2) 3_545 2_655 ?
O14 Dy2 O11 110.5(2) 4_545 2_655 ?
O11 Dy2 O11 77.4(3) . 2_655 ?
O14 Dy2 O10 68.6(2) 3_545 . ?
O14 Dy2 O10 79.9(3) 4_545 . ?
O11 Dy2 O10 75.6(2) . . ?
O11 Dy2 O10 146.4(2) 2_655 . ?
O14 Dy2 O10 79.9(3) 3_545 2_655 ?
O14 Dy2 O10 68.6(2) 4_545 2_655 ?
O11 Dy2 O10 146.4(2) . 2_655 ?
O11 Dy2 O10 75.6(2) 2_655 2_655 ?
O10 Dy2 O10 136.1(4) . 2_655 ?
O14 Dy2 O9 76.1(2) 3_545 . ?
O14 Dy2 O9 143.0(2) 4_545 . ?
O11 Dy2 O9 76.0(2) . . ?
O11 Dy2 O9 68.9(2) 2_655 . ?
O10 Dy2 O9 122.1(3) . . ?
O10 Dy2 O9 76.0(2) 2_655 . ?
O14 Dy2 O9 143.0(2) 3_545 2_655 ?
O14 Dy2 O9 76.1(2) 4_545 2_655 ?
O11 Dy2 O9 68.9(2) . 2_655 ?
O11 Dy2 O9 76.0(2) 2_655 2_655 ?
O10 Dy2 O9 76.0(2) . 2_655 ?
O10 Dy2 O9 122.1(3) 2_655 2_655 ?
O9 Dy2 O9 134.6(3) . 2_655 ?
O13 Dy3 O13 171.8(4) . 2_655 ?
O13 Dy3 O12 86.4(2) . . ?
O13 Dy3 O12 87.9(3) 2_655 . ?
O13 Dy3 O12 87.9(3) . 2_655 ?
O13 Dy3 O12 86.4(2) 2_655 2_655 ?
O12 Dy3 O12 92.7(3) . 2_655 ?
O13 Dy3 O16 103.7(3) . 3 ?
O13 Dy3 O16 80.4(2) 2_655 3 ?
O12 Dy3 O16 73.9(2) . 3 ?
O12 Dy3 O16 161.5(2) 2_655 3 ?
O13 Dy3 O16 80.4(2) . 4 ?
O13 Dy3 O16 103.7(3) 2_655 4 ?
O12 Dy3 O16 161.5(2) . 4 ?
O12 Dy3 O16 73.9(2) 2_655 4 ?
O16 Dy3 O16 121.8(3) 3 4 ?
O13 Dy3 O15 71.6(3) . 3 ?
O13 Dy3 O15 115.9(3) 2_655 3 ?
O12 Dy3 O15 108.7(3) . 3 ?
O12 Dy3 O15 148.8(2) 2_655 3 ?
O16 Dy3 O15 49.7(2) 3 3 ?
O16 Dy3 O15 79.5(3) 4 3 ?
O13 Dy3 O15 115.9(2) . 4 ?
O13 Dy3 O15 71.6(3) 2_655 4 ?
O12 Dy3 O15 148.8(2) . 4 ?
O12 Dy3 O15 108.7(3) 2_655 4 ?
O16 Dy3 O15 79.5(3) 3 4 ?
O16 Dy3 O15 49.7(2) 4 4 ?
O15 Dy3 O15 63.1(4) 3 4 ?
O13 Dy3 C21 90.3(3) . 3 ?
O13 Dy3 C21 96.1(3) 2_655 3 ?
O12 Dy3 C21 94.2(2) . 3 ?
O12 Dy3 C21 172.7(3) 2_655 3 ?
O16 Dy3 C21 25.3(2) 3 3 ?
O16 Dy3 C21 98.8(3) 4 3 ?
O15 Dy3 C21 24.9(2) 3 3 ?
O15 Dy3 C21 65.9(3) 4 3 ?
O13 Dy3 C21 96.1(3) . 4 ?
O13 Dy3 C21 90.3(3) 2_655 4 ?
O12 Dy3 C21 172.7(3) . 4 ?
O12 Dy3 C21 94.2(2) 2_655 4 ?
O16 Dy3 C21 98.8(3) 3 4 ?
O16 Dy3 C21 25.3(2) 4 4 ?
O15 Dy3 C21 65.9(3) 3 4 ?
O15 Dy3 C21 24.9(2) 4 4 ?
C21 Dy3 C21 78.9(4) 3 4 ?
C4 N1 C5 119.7(7) . . ?
C16 N2 C15 120.0(8) . . ?
C23 N3 C24 120.4(8) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 O1 120.5(8) . . ?
O2 C3 C6 119.0(8) . . ?
O1 C3 C6 120.5(9) . . ?
O2 C3 Dy1 59.0(5) . 7_545 ?
O1 C3 Dy1 61.5(5) . 7_545 ?
C6 C3 Dy1 177.0(7) . 7_545 ?
N1 C4 C8 120.3(8) . . ?
N1 C4 C1 115.3(8) . . ?
C8 C4 C1 124.4(8) . . ?
N1 C5 C6 122.1(8) . . ?
N1 C5 C2 114.9(8) . . ?
C6 C5 C2 123.0(8) . . ?
C7 C6 C5 117.2(8) . . ?
C7 C6 C3 119.5(8) . . ?
C5 C6 C3 123.3(8) . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C4 119.3(8) . . ?
C7 C8 C9 117.5(8) . . ?
C4 C8 C9 123.1(8) . . ?
O4 C9 O3 125.9(8) . . ?
O4 C9 C8 116.7(8) . . ?
O3 C9 C8 117.2(8) . . ?
O8 C10 O7 124.0(9) . . ?
O8 C10 C14 117.6(9) . . ?
O7 C10 C14 118.3(9) . . ?
C15 C11 H11A 109.5 . . ?
C15 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C15 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 H12A 109.5 . . ?
C16 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C16 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 121.9(9) . . ?
C14 C13 H13 119.1 . . ?
C17 C13 H13 119.1 . . ?
C13 C14 C15 118.0(9) . . ?
C13 C14 C10 116.3(8) . . ?
C15 C14 C10 125.3(9) . . ?
N2 C15 C14 121.4(9) . . ?
N2 C15 C11 113.7(8) . . ?
C14 C15 C11 124.8(9) . . ?
N2 C16 C17 122.4(8) . . ?
N2 C16 C12 114.4(8) . . ?
C17 C16 C12 123.2(9) . . ?
C16 C17 C13 116.3(8) . . ?
C16 C17 C18 126.1(8) . . ?
C13 C17 C18 117.2(8) . . ?
O11 C18 O12 123.4(8) . . ?
O11 C18 C17 117.4(8) . . ?
O12 C18 C17 119.2(8) . . ?
C23 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C23 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C20 H20A 109.5 . . ?
C24 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C24 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C21 O16 119.3(10) . . ?
O15 C21 C25 121.7(10) . . ?
O16 C21 C25 119.0(9) . . ?
O15 C21 Dy3 69.2(6) . 3_445 ?
O16 C21 Dy3 52.1(5) . 3_445 ?
C25 C21 Dy3 161.7(7) . 3_445 ?
O14 C22 O13 124.5(9) . . ?
O14 C22 C27 116.6(9) . . ?
O13 C22 C27 118.9(9) . . ?
N3 C23 C27 121.7(8) . . ?
N3 C23 C19 117.0(9) . . ?
C27 C23 C19 121.1(9) . . ?
N3 C24 C25 122.3(9) . . ?
N3 C24 C20 115.0(9) . . ?
C25 C24 C20 122.6(8) . . ?
C24 C25 C26 116.7(8) . . ?
C24 C25 C21 125.6(8) . . ?
C26 C25 C21 117.3(8) . . ?
C27 C26 C25 121.5(8) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C23 117.1(8) . . ?
C26 C27 C22 118.8(8) . . ?
C23 C27 C22 124.0(8) . . ?
C3 O1 Dy1 149.1(6) . 3_445 ?
C3 O1 Dy1 91.8(5) . 7_545 ?
Dy1 O1 Dy1 103.7(2) 3_445 7_545 ?
C3 O2 Dy1 95.2(5) . 7_545 ?
C9 O3 Dy1 135.3(6) . 5_655 ?
C9 O4 Dy1 134.5(6) . . ?
Dy1 O5 H5A 137(6) . . ?
Dy1 O5 H5B 101(6) . . ?
H5A O5 H5B 106(3) . . ?
Dy1 O6 H6A 120(5) . . ?
Dy1 O6 H6B 129(5) . . ?
H6A O6 H6B 105(3) . . ?
C10 O7 Dy1 141.5(6) . . ?
Dy2 O9 H9A 137(6) . . ?
Dy2 O9 H9B 112(6) . . ?
H9A O9 H9B 106(3) . . ?
Dy2 O10 H10A 135(6) . . ?
Dy2 O10 H10B 117(6) . . ?
H10A O10 H10B 107(3) . . ?
C18 O11 Dy2 131.0(6) . . ?
C18 O12 Dy3 145.4(6) . . ?
C22 O13 Dy3 170.2(7) . . ?
C22 O14 Dy2 146.9(7) . 3_455 ?
C21 O15 Dy3 85.9(7) . 3_445 ?
C21 O16 Dy3 102.6(6) . 3_445 ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag

C5 N1 C4 C8 4.7(13) . . . . ?
C5 N1 C4 C1 -176.9(8) . . . . ?
C4 N1 C5 C6 -6.0(14) . . . . ?
C4 N1 C5 C2 176.4(8) . . . . ?
N1 C5 C6 C7 1.1(14) . . . . ?
C2 C5 C6 C7 178.5(8) . . . . ?
N1 C5 C6 C3 -178.3(8) . . . . ?
C2 C5 C6 C3 -0.9(14) . . . . ?
O2 C3 C6 C7 -44.4(13) . . . . ?
O1 C3 C6 C7 134.0(9) . . . . ?
Dy1 C3 C6 C7 3(14) 7_545 . . . ?
O2 C3 C6 C5 135.0(10) . . . . ?
O1 C3 C6 C5 -46.6(13) . . . . ?
Dy1 C3 C6 C5 -178(100) 7_545 . . . ?
C5 C6 C7 C8 5.1(13) . . . . ?
C3 C6 C7 C8 -175.5(8) . . . . ?
C6 C7 C8 C4 -6.3(13) . . . . ?
C6 C7 C8 C9 169.8(8) . . . . ?
N1 C4 C8 C7 1.4(13) . . . . ?
C1 C4 C8 C7 -176.9(9) . . . . ?
N1 C4 C8 C9 -174.5(8) . . . . ?
C1 C4 C8 C9 7.3(14) . . . . ?
C7 C8 C9 O4 -133.1(9) . . . . ?
C4 C8 C9 O4 42.9(12) . . . . ?
C7 C8 C9 O3 41.5(12) . . . . ?
C4 C8 C9 O3 -142.6(9) . . . . ?
C17 C13 C14 C15 0.8(15) . . . . ?
C17 C13 C14 C10 174.5(8) . . . . ?
O8 C10 C14 C13 -16.0(14) . . . . ?
O7 C10 C14 C13 164.9(9) . . . . ?
O8 C10 C14 C15 157.3(10) . . . . ?
O7 C10 C14 C15 -21.9(15) . . . . ?
C16 N2 C15 C14 -0.8(15) . . . . ?
C16 N2 C15 C11 -178.6(9) . . . . ?
C13 C14 C15 N2 0.9(15) . . . . ?
C10 C14 C15 N2 -172.2(9) . . . . ?
C13 C14 C15 C11 178.4(9) . . . . ?
C10 C14 C15 C11 5.3(17) . . . . ?
C15 N2 C16 C17 -1.0(15) . . . . ?
C15 N2 C16 C12 176.7(9) . . . . ?
N2 C16 C17 C13 2.6(14) . . . . ?
C12 C16 C17 C13 -175.0(10) . . . . ?
N2 C16 C17 C18 174.6(9) . . . . ?
C12 C16 C17 C18 -3.0(16) . . . . ?
C14 C13 C17 C16 -2.4(14) . . . . ?
C14 C13 C17 C18 -175.2(8) . . . . ?
C16 C17 C18 O11 -154.6(9) . . . . ?
C13 C17 C18 O11 17.3(12) . . . . ?
C16 C17 C18 O12 25.9(14) . . . . ?
C13 C17 C18 O12 -162.1(8) . . . . ?
C24 N3 C23 C27 -6.4(14) . . . . ?
C24 N3 C23 C19 177.4(8) . . . . ?
C23 N3 C24 C25 3.1(14) . . . . ?
C23 N3 C24 C20 -180.0(8) . . . . ?
N3 C24 C25 C26 1.4(14) . . . . ?
C20 C24 C25 C26 -175.2(8) . . . . ?
N3 C24 C25 C21 -171.8(9) . . . . ?
C20 C24 C25 C21 11.6(15) . . . . ?
O15 C21 C25 C24 -133.4(11) . . . . ?
O16 C21 C25 C24 48.2(14) . . . . ?
Dy3 C21 C25 C24 104(2) 3_445 . . . ?
O15 C21 C25 C26 53.4(14) . . . . ?
O16 C21 C25 C26 -125.0(9) . . . . ?
Dy3 C21 C25 C26 -69(2) 3_445 . . . ?
C24 C25 C26 C27 -2.9(13) . . . . ?
C21 C25 C26 C27 170.9(8) . . . . ?
C25 C26 C27 C23 -0.1(13) . . . . ?
C25 C26 C27 C22 -177.1(8) . . . . ?
N3 C23 C27 C26 4.8(14) . . . . ?
C19 C23 C27 C26 -179.2(8) . . . . ?
N3 C23 C27 C22 -178.4(9) . . . . ?
C19 C23 C27 C22 -2.3(14) . . . . ?
O14 C22 C27 C26 -71.8(12) . . . . ?
O13 C22 C27 C26 109.7(10) . . . . ?
O14 C22 C27 C23 111.5(11) . . . . ?
O13 C22 C27 C23 -67.1(13) . . . . ?
O2 C3 O1 Dy1 121.8(11) . . . 3_445 ?
C6 C3 O1 Dy1 -56.5(15) . . . 3_445 ?
Dy1 C3 O1 Dy1 120.9(11) 7_545 . . 3_445 ?
O2 C3 O1 Dy1 1.0(9) . . . 7_545 ?
C6 C3 O1 Dy1 -177.4(7) . . . 7_545 ?
O1 C3 O2 Dy1 -1.0(9) . . . 7_545 ?
C6 C3 O2 Dy1 177.4(7) . . . 7_545 ?
O4 C9 O3 Dy1 2.9(15) . . . 5_655 ?
C8 C9 O3 Dy1 -171.0(5) . . . 5_655 ?
O3 C9 O4 Dy1 -25.8(14) . . . . ?
C8 C9 O4 Dy1 148.2(6) . . . . ?
O7 Dy1 O4 C9 143.0(8) . . . . ?
O6 Dy1 O4 C9 -106.2(9) . . . . ?
O5 Dy1 O4 C9 -146.8(8) . . . . ?
O1 Dy1 O4 C9 64.6(8) 3 . . . ?
O3 Dy1 O4 C9 37.2(9) 5_655 . . . ?
O2 Dy1 O4 C9 -68.9(8) 7_545 . . . ?
O1 Dy1 O4 C9 -14.8(8) 7_545 . . . ?
C3 Dy1 O4 C9 -42.1(8) 7_545 . . . ?
Dy1 Dy1 O4 C9 22.7(8) 5_655 . . . ?
O8 C10 O7 Dy1 -10.3(17) . . . . ?
C14 C10 O7 Dy1 168.7(6) . . . . ?
O6 Dy1 O7 C10 -83.5(10) . . . . ?
O4 Dy1 O7 C10 64.9(10) . . . . ?
O5 Dy1 O7 C10 -6.5(10) . . . . ?
O1 Dy1 O7 C10 133.5(10) 3 . . . ?
O3 Dy1 O7 C10 -154.4(10) 5_655 . . . ?
O2 Dy1 O7 C10 -22.4(12) 7_545 . . . ?
O1 Dy1 O7 C10 162.0(8) 7_545 . . . ?
C3 Dy1 O7 C10 -30(3) 7_545 . . . ?
Dy1 Dy1 O7 C10 141.5(9) 5_655 . . . ?
O12 C18 O11 Dy2 -104.1(9) . . . . ?
C17 C18 O11 Dy2 76.5(10) . . . . ?
O14 Dy2 O11 C18 -65.6(8) 3_545 . . . ?
O14 Dy2 O11 C18 -178.4(7) 4_545 . . . ?
O11 Dy2 O11 C18 74.5(7) 2_655 . . . ?
O10 Dy2 O11 C18 -125.6(8) . . . . ?
O10 Dy2 O11 C18 37.5(10) 2_655 . . . ?
O9 Dy2 O11 C18 3.4(8) . . . . ?
O9 Dy2 O11 C18 154.1(8) 2_655 . . . ?
O11 C18 O12 Dy3 -0.9(17) . . . . ?
C17 C18 O12 Dy3 178.5(7) . . . . ?
O13 Dy3 O12 C18 -61.5(11) . . . . ?
O13 Dy3 O12 C18 112.6(11) 2_655 . . . ?
O12 Dy3 O12 C18 26.2(9) 2_655 . . . ?
O16 Dy3 O12 C18 -166.8(11) 3 . . . ?
O16 Dy3 O12 C18 -16.8(15) 4 . . . ?
O15 Dy3 O12 C18 -130.7(10) 3 . . . ?
O15 Dy3 O12 C18 160.5(9) 4 . . . ?
C21 Dy3 O12 C18 -151.5(11) 3 . . . ?
C21 Dy3 O12 C18 -172.1(17) 4 . . . ?
O14 C22 O13 Dy3 -173(4) . . . . ?
C27 C22 O13 Dy3 5(5) . . . . ?
O13 Dy3 O13 C22 -38(4) 2_655 . . . ?
O12 Dy3 O13 C22 8(4) . . . . ?
O12 Dy3 O13 C22 -85(4) 2_655 . . . ?
O16 Dy3 O13 C22 81(4) 3 . . . ?
O16 Dy3 O13 C22 -159(4) 4 . . . ?
O15 Dy3 O13 C22 119(4) 3 . . . ?
O15 Dy3 O13 C22 166(4) 4 . . . ?
C21 Dy3 O13 C22 102(4) 3 . . . ?
C21 Dy3 O13 C22 -179(100) 4 . . . ?
O13 C22 O14 Dy2 -17(2) . . . 3_455 ?
C27 C22 O14 Dy2 164.7(8) . . . 3_455 ?
O16 C21 O15 Dy3 14.8(10) . . . 3_445 ?
C25 C21 O15 Dy3 -163.6(9) . . . 3_445 ?
O15 C21 O16 Dy3 -17.6(12) . . . 3_445 ?
C25 C21 O16 Dy3 160.9(7) . . . 3_445 ?

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
O5 H5A N2 0.85(2) 2.04(3) 2.870(9) 167(7) 3_445
O5 H5B O8 0.85(2) 1.80(2) 2.639(9) 168(8) .
O5 H5B O7 0.85(2) 2.39(7) 2.814(9) 111(6) .
O6 H6A N1 0.85(2) 2.00(3) 2.838(9) 166(7) 1_655
O6 H6B N3 0.85(2) 1.96(4) 2.734(10) 151(8) 3_545
O9 H9A O15 0.85(2) 1.84(3) 2.664(10) 166(10) 1_655
O10 H10A O16 0.84(2) 2.01(5) 2.759(9) 148(9) .
O10 H10B O8 0.85(2) 2.49(6) 3.201(10) 142(9) .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.222
####################### END #######################