# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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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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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_3deu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 Eu N O7, 2(C3 H7 N O) '
_chemical_formula_sum            'C23 H28 Eu N3 O9'
_chemical_formula_weight         642.44

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'
Eu Eu -0.1578 3.6682 '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/c '
_symmetry_space_group_name_Hall  '-P 2ybc   '

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

_cell_length_a                   6.4633(15)
_cell_length_b                   17.072(4)
_cell_length_c                   23.816(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.602(3)
_cell_angle_gamma                90.00
_cell_volume                     2627.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3266
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      26.90

_exptl_crystal_description       'block '
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_T_max  0.7924
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18265
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4635
_reflns_number_gt                3625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0578P)²+20.0606P] where P=(Fo²+2Fc²)/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         4635
_refine_ls_number_parameters     326
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.104
_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
Eu1 Eu 1.26189(5) 0.06280(2) 0.022773(15) 0.01589(11) Uani 1 1 d . . .
C1 C 1.2349(12) -0.0592(5) -0.0687(4) 0.0287(11) Uani 1 1 d U . .
C2 C 1.2717(12) -0.1056(5) -0.1175(3) 0.0268(12) Uani 1 1 d U . .
C3 C 1.4677(12) -0.1430(5) -0.1275(3) 0.0276(19) Uani 1 1 d . . .
C4 C 1.4863(12) -0.1872(6) -0.1769(4) 0.039(2) Uani 1 1 d . . .
H4A H 1.6124 -0.2112 -0.1842 0.046 Uiso 1 1 calc R . .
C5 C 1.3265(13) -0.1967(5) -0.2153(4) 0.033(2) Uani 1 1 d . . .
C6 C 1.1366(14) -0.1606(6) -0.2056(4) 0.041(2) Uani 1 1 d U . .
H6A H 1.0271 -0.1670 -0.2309 0.049 Uiso 1 1 calc R . .
C7 C 1.1127(12) -0.1150(6) -0.1578(4) 0.037(2) Uani 1 1 d . . .
H7A H 0.9872 -0.0897 -0.1523 0.044 Uiso 1 1 calc R . .
C8 C 1.3562(12) -0.2487(6) -0.2652(4) 0.033(2) Uani 1 1 d . . .
C9 C 1.1966(13) -0.2939(6) -0.2852(4) 0.040(2) Uani 1 1 d . . .
H9A H 1.0684 -0.2910 -0.2679 0.048 Uiso 1 1 calc R . .
C10 C 1.2216(12) -0.3443(5) -0.3308(4) 0.030(2) Uani 1 1 d . . .
C11 C 1.4121(12) -0.3474(5) -0.3580(3) 0.029(2) Uani 1 1 d . . .
C12 C 1.5724(13) -0.2989(6) -0.3380(4) 0.040(2) Uani 1 1 d . . .
H12A H 1.6997 -0.2993 -0.3558 0.049 Uiso 1 1 calc R . .
C13 C 1.5433(13) -0.2508(6) -0.2923(4) 0.041(2) Uani 1 1 d . . .
H13A H 1.6515 -0.2194 -0.2796 0.050 Uiso 1 1 calc R . .
C14 C 1.4464(12) -0.3991(5) -0.4065(3) 0.0257(18) Uani 1 1 d . . .
C15 C 1.026(2) 0.2204(7) -0.0336(5) 0.071(4) Uani 1 1 d . . .
H15 H 1.1368 0.2244 -0.0579 0.085 Uiso 1 1 calc R . .
C16 C 0.892(2) 0.3307(7) -0.0835(6) 0.074(2) Uani 1 1 d U . .
H16A H 1.0225 0.3276 -0.1022 0.111 Uiso 1 1 calc R . .
H16B H 0.8767 0.3816 -0.0669 0.111 Uiso 1 1 calc R . .
H16C H 0.7819 0.3221 -0.1103 0.111 Uiso 1 1 calc R . .
C17 C 0.6933(17) 0.2670(7) -0.0068(5) 0.0603(17) Uani 1 1 d U . .
H17A H 0.7055 0.2263 0.0208 0.090 Uiso 1 1 calc R . .
H17B H 0.5783 0.2559 -0.0314 0.090 Uiso 1 1 calc R . .
H17C H 0.6714 0.3163 0.0115 0.090 Uiso 1 1 calc R . .
C18 C 1.717(6) -0.033(2) -0.2752(14) 0.269(13) Uani 1 1 d DU . .
H18A H 1.7786 -0.0246 -0.2403 0.323 Uiso 1 1 calc R . .
C19 C 1.455(4) -0.025(2) -0.3480(9) 0.307(8) Uani 1 1 d DU . .
H19A H 1.5572 -0.0561 -0.3669 0.460 Uiso 1 1 calc R . .
H19B H 1.4390 0.0241 -0.3666 0.460 Uiso 1 1 calc R . .
H19C H 1.3251 -0.0528 -0.3486 0.460 Uiso 1 1 calc R . .
C20 C 1.368(4) 0.0274(16) -0.2542(11) 0.29(2) Uani 1 1 d D . .
H20A H 1.2462 0.0388 -0.2761 0.428 Uiso 1 1 calc R . .
H20B H 1.4260 0.0754 -0.2400 0.428 Uiso 1 1 calc R . .
H20C H 1.3326 -0.0059 -0.2233 0.428 Uiso 1 1 calc R . .
C21 C 1.238(5) 0.367(3) 0.059(2) 0.502(8) Uani 1 1 d DU . .
H21A H 1.2994 0.3178 0.0601 0.602 Uiso 1 1 calc R . .
C22 C 1.010(4) 0.4420(13) 0.0659(13) 0.260(15) Uani 1 1 d DU . .
H22A H 1.1171 0.4580 0.0408 0.390 Uiso 1 1 calc R . .
H22B H 0.9945 0.4806 0.0949 0.390 Uiso 1 1 calc R . .
H22C H 0.8818 0.4370 0.0454 0.390 Uiso 1 1 calc R . .
C23 C 0.899(5) 0.337(2) 0.1298(16) 0.42(3) Uani 1 1 d DU . .
H23A H 0.9281 0.2848 0.1433 0.634 Uiso 1 1 calc R . .
H23B H 0.7699 0.3363 0.1093 0.634 Uiso 1 1 calc R . .
H23C H 0.8884 0.3719 0.1611 0.634 Uiso 1 1 calc R . .
O1 O 1.0631(7) -0.0234(3) -0.0599(2) 0.0232(12) Uani 1 1 d U . .
O2 O 1.3759(8) -0.0491(3) -0.0308(2) 0.0247(12) Uani 1 1 d U . .
O3 O 1.6011(8) -0.3874(3) -0.4372(2) 0.0313(14) Uani 1 1 d . . .
O4 O 1.3156(8) -0.4546(3) -0.4146(2) 0.0293(14) Uani 1 1 d . . .
O5 O 1.6267(8) -0.1371(4) -0.0931(2) 0.0339(15) Uani 1 1 d . . .
O6 O 1.0565(9) -0.3884(5) -0.3461(3) 0.054(2) Uani 1 1 d . . .
H6B H 1.0906 -0.4193 -0.3707 0.081 Uiso 1 1 calc R . .
O7 O 1.0333(10) 0.1673(4) 0.0007(3) 0.0443(17) Uani 1 1 d . . .
O8 O 1.804(4) -0.0665(18) -0.3167(14) 0.349(7) Uani 1 1 d DU . .
O9 O 1.349(7) 0.408(3) 0.026(3) 0.881(8) Uani 1 1 d DU . .
N1 N 0.8830(17) 0.2707(6) -0.0395(5) 0.070(3) Uani 1 1 d . . .
N2 N 1.521(3) -0.0123(13) -0.2896(9) 0.171(6) Uani 1 1 d DU . .
N3 N 1.067(3) 0.3628(13) 0.0925(10) 0.202(6) Uani 1 1 d DU . .


_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
Eu1 O5 2.215(5) 3_855 ?
Eu1 O2 2.359(5) 3_855 ?
Eu1 O7 2.372(6) . ?
Eu1 O1 2.384(5) 3_755 ?
Eu1 O3 2.387(5) 2_854 ?
Eu1 O4 2.397(5) 4_556 ?
Eu1 O2 2.416(5) . ?
Eu1 O1 2.764(5) . ?
Eu1 C1 3.017(8) . ?
Eu1 Eu1 3.9137(9) 3_855 ?
Eu1 Eu1 4.1422(10) 3_755 ?
C1 O1 1.287(9) . ?
C1 O2 1.288(10) . ?
C1 C2 1.429(12) . ?
C2 C7 1.408(11) . ?
C2 C3 1.440(11) . ?
C3 O5 1.312(9) . ?
C3 C4 1.405(11) . ?
C4 C5 1.381(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.395(12) . ?
C5 C8 1.499(12) . ?
C6 C7 1.389(12) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.369(12) . ?
C8 C13 1.377(11) . ?
C9 C10 1.396(12) . ?
C9 H9A 0.9300 . ?
C10 O6 1.353(10) . ?
C10 C11 1.398(11) . ?
C11 C12 1.405(11) . ?
C11 C14 1.473(11) . ?
C12 C13 1.376(12) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 O3 1.261(9) . ?
C14 O4 1.283(10) . ?
C15 O7 1.221(14) . ?
C15 N1 1.267(14) . ?
C15 H15 0.9300 . ?
C16 N1 1.468(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N1 1.460(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O8 1.276(19) . ?
C18 N2 1.36(4) . ?
C18 H18A 0.9300 . ?
C19 N2 1.467(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N2 1.470(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O9 1.27(2) . ?
C21 N3 1.378(19) . ?
C21 C22 1.96(5) . ?
C21 H21A 0.9300 . ?
C22 N3 1.536(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.482(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O1 Eu1 2.384(5) 3_755 ?
O2 Eu1 2.359(5) 3_855 ?
O3 Eu1 2.387(5) 2_844 ?
O4 Eu1 2.397(5) 4 ?
O5 Eu1 2.215(5) 3_855 ?
O6 H6B 0.8200 . ?

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
O5 Eu1 O2 71.41(18) 3_855 3_855 ?
O5 Eu1 O7 86.2(2) 3_855 . ?
O2 Eu1 O7 135.1(2) 3_855 . ?
O5 Eu1 O1 99.33(19) 3_855 3_755 ?
O2 Eu1 O1 145.05(19) 3_855 3_755 ?
O7 Eu1 O1 75.2(2) . 3_755 ?
O5 Eu1 O3 108.7(2) 3_855 2_854 ?
O2 Eu1 O3 74.17(19) 3_855 2_854 ?
O7 Eu1 O3 77.2(2) . 2_854 ?
O1 Eu1 O3 138.88(18) 3_755 2_854 ?
O5 Eu1 O4 85.8(2) 3_855 4_556 ?
O2 Eu1 O4 74.71(18) 3_855 4_556 ?
O7 Eu1 O4 143.4(2) . 4_556 ?
O1 Eu1 O4 70.98(19) 3_755 4_556 ?
O3 Eu1 O4 138.88(19) 2_854 4_556 ?
O5 Eu1 O2 138.88(19) 3_855 . ?
O2 Eu1 O2 69.9(2) 3_855 . ?
O7 Eu1 O2 132.1(2) . . ?
O1 Eu1 O2 104.32(17) 3_755 . ?
O3 Eu1 O2 73.35(19) 2_854 . ?
O4 Eu1 O2 71.12(19) 4_556 . ?
O5 Eu1 O1 171.27(17) 3_855 . ?
O2 Eu1 O1 117.28(16) 3_855 . ?
O7 Eu1 O1 87.6(2) . . ?
O1 Eu1 O1 73.09(18) 3_755 . ?
O3 Eu1 O1 75.86(18) 2_854 . ?
O4 Eu1 O1 95.52(18) 4_556 . ?
O2 Eu1 O1 49.09(16) . . ?
O5 Eu1 C1 163.1(2) 3_855 . ?
O2 Eu1 C1 92.3(2) 3_855 . ?
O7 Eu1 C1 109.2(2) . . ?
O1 Eu1 C1 91.6(2) 3_755 . ?
O3 Eu1 C1 69.5(2) 2_854 . ?
O4 Eu1 C1 85.7(2) 4_556 . ?
O2 Eu1 C1 24.3(2) . . ?
O1 Eu1 C1 25.23(18) . . ?
O5 Eu1 Eu1 105.84(14) 3_855 3_855 ?
O2 Eu1 Eu1 35.43(12) 3_855 3_855 ?
O7 Eu1 Eu1 147.21(16) . 3_855 ?
O1 Eu1 Eu1 130.29(13) 3_755 3_855 ?
O3 Eu1 Eu1 70.05(13) 2_854 3_855 ?
O4 Eu1 Eu1 68.98(13) 4_556 3_855 ?
O2 Eu1 Eu1 34.47(12) . 3_855 ?
O1 Eu1 Eu1 82.65(10) . 3_855 ?
C1 Eu1 Eu1 57.42(15) . 3_855 ?
O5 Eu1 Eu1 138.84(14) 3_855 3_755 ?
O2 Eu1 Eu1 141.05(12) 3_855 3_755 ?
O7 Eu1 Eu1 79.97(17) . 3_755 ?
O1 Eu1 Eu1 39.68(13) 3_755 3_755 ?
O3 Eu1 Eu1 105.70(14) 2_854 3_755 ?
O4 Eu1 Eu1 82.92(14) 4_556 3_755 ?
O2 Eu1 Eu1 72.87(12) . 3_755 ?
O1 Eu1 Eu1 33.41(10) . 3_755 ?
C1 Eu1 Eu1 54.04(15) . 3_755 ?
Eu1 Eu1 Eu1 106.67(2) 3_855 3_755 ?
O1 C1 O2 115.3(7) . . ?
O1 C1 C2 123.2(8) . . ?
O2 C1 C2 121.5(7) . . ?
O1 C1 Eu1 66.3(4) . . ?
O2 C1 Eu1 50.7(4) . . ?
C2 C1 Eu1 164.0(6) . . ?
C7 C2 C1 119.4(7) . . ?
C7 C2 C3 118.3(7) . . ?
C1 C2 C3 122.3(7) . . ?
O5 C3 C4 119.4(7) . . ?
O5 C3 C2 123.2(7) . . ?
C4 C3 C2 117.4(7) . . ?
C5 C4 C3 123.2(8) . . ?
C5 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 C8 119.6(7) . . ?
C6 C5 C8 120.9(8) . . ?
C7 C6 C5 119.3(8) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C2 122.4(8) . . ?
C6 C7 H7A 118.8 . . ?
C2 C7 H7A 118.8 . . ?
C9 C8 C13 119.0(8) . . ?
C9 C8 C5 120.4(7) . . ?
C13 C8 C5 120.6(8) . . ?
C8 C9 C10 121.6(8) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
O6 C10 C9 117.1(7) . . ?
O6 C10 C11 123.3(7) . . ?
C9 C10 C11 119.6(7) . . ?
C10 C11 C12 118.0(7) . . ?
C10 C11 C14 121.8(7) . . ?
C12 C11 C14 120.2(7) . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C8 120.9(8) . . ?
C12 C13 H13A 119.5 . . ?
C8 C13 H13A 119.5 . . ?
O3 C14 O4 123.8(7) . . ?
O3 C14 C11 119.1(7) . . ?
O4 C14 C11 117.1(7) . . ?
O7 C15 N1 126.9(13) . . ?
O7 C15 H15 116.5 . . ?
N1 C15 H15 116.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 N2 110(3) . . ?
O8 C18 H18A 125.0 . . ?
N2 C18 H18A 125.0 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 N3 148(5) . . ?
O9 C21 C22 97(3) . . ?
N3 C21 C22 51.2(17) . . ?
O9 C21 H21A 105.9 . . ?
N3 C21 H21A 105.9 . . ?
C22 C21 H21A 155.1 . . ?
N3 C22 C21 44.4(13) . . ?
N3 C22 H22A 109.5 . . ?
C21 C22 H22A 65.2 . . ?
N3 C22 H22B 109.5 . . ?
C21 C22 H22B 126.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
C21 C22 H22C 122.7 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 O1 Eu1 133.8(5) . 3_755 ?
C1 O1 Eu1 88.5(5) . . ?
Eu1 O1 Eu1 106.91(18) 3_755 . ?
C1 O2 Eu1 137.5(5) . 3_855 ?
C1 O2 Eu1 105.0(5) . . ?
Eu1 O2 Eu1 110.1(2) 3_855 . ?
C14 O3 Eu1 137.9(5) . 2_844 ?
C14 O4 Eu1 138.8(5) . 4 ?
C3 O5 Eu1 139.7(5) . 3_855 ?
C10 O6 H6B 109.5 . . ?
C15 O7 Eu1 136.6(8) . . ?
C15 N1 C17 121.8(11) . . ?
C15 N1 C16 121.2(12) . . ?
C17 N1 C16 116.7(9) . . ?
C18 N2 C19 117(2) . . ?
C18 N2 C20 127(2) . . ?
C19 N2 C20 115.1(17) . . ?
C21 N3 C23 165(3) . . ?
C21 N3 C22 84(3) . . ?
C23 N3 C22 109.7(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.176
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.172
_database_code_depnum_ccdc_archive 'CCDC 970005'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gt-gd

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 Gd N O7, 2(C3 H7 N O)  '
_chemical_formula_sum            'C23 H28 Gd N3 O9'
_chemical_formula_weight         647.73

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'
Gd Gd -0.1653 3.9035 '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/c '
_symmetry_space_group_name_Hall  '-P 2ybc   '

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

_cell_length_a                   6.4399(7)
_cell_length_b                   17.023(2)
_cell_length_c                   23.833(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.792(2)
_cell_angle_gamma                90.00
_cell_volume                     2612.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1131
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      26.91

_exptl_crystal_description       'block '
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_T_max  0.7815
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18427
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4618
_reflns_number_gt                3159
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/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         4618
_refine_ls_number_parameters     325
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.030
_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
Gd1 Gd 1.26297(6) 0.06312(2) 0.022158(16) 0.01676(13) Uani 1 1 d . . .
C1 C 1.2329(17) -0.0612(6) -0.0677(5) 0.0392(16) Uani 1 1 d U . .
C2 C 1.2705(15) -0.1075(6) -0.1167(4) 0.0290(17) Uani 1 1 d U . .
C3 C 1.4661(15) -0.1457(6) -0.1263(4) 0.030(2) Uani 1 1 d . . .
C4 C 1.4844(14) -0.1894(6) -0.1755(4) 0.035(3) Uani 1 1 d . . .
H4A H 1.6123 -0.2121 -0.1833 0.043 Uiso 1 1 calc R . .
C5 C 1.3228(16) -0.2009(6) -0.2134(4) 0.038(3) Uani 1 1 d . . .
C6 C 1.1329(16) -0.1630(6) -0.2030(4) 0.041(2) Uani 1 1 d U . .
H6A H 1.0220 -0.1693 -0.2280 0.049 Uiso 1 1 calc R . .
C7 C 1.1104(16) -0.1176(6) -0.1569(4) 0.035(3) Uani 1 1 d . . .
H7A H 0.9845 -0.0921 -0.1515 0.043 Uiso 1 1 calc R . .
C8 C 1.3557(15) -0.2515(7) -0.2637(4) 0.039(3) Uani 1 1 d . . .
C9 C 1.1948(17) -0.2983(6) -0.2833(4) 0.041(2) Uani 1 1 d U . .
H9A H 1.0666 -0.2970 -0.2658 0.049 Uiso 1 1 calc R . .
C10 C 1.2248(16) -0.3475(6) -0.3291(4) 0.039(3) Uani 1 1 d . . .
C11 C 1.4111(14) -0.3495(6) -0.3568(4) 0.028(2) Uani 1 1 d . . .
C12 C 1.5715(15) -0.3017(6) -0.3372(4) 0.036(2) Uani 1 1 d U . .
H12A H 1.6994 -0.3027 -0.3549 0.043 Uiso 1 1 calc R . .
C13 C 1.5415(17) -0.2517(6) -0.2911(4) 0.042(2) Uani 1 1 d U . .
H13A H 1.6482 -0.2187 -0.2790 0.051 Uiso 1 1 calc R . .
C14 C 1.4468(14) -0.4004(6) -0.4067(4) 0.027(2) Uani 1 1 d . . .
C15 C 1.025(2) 0.2190(9) -0.0339(7) 0.089(5) Uani 1 1 d U . .
H15A H 1.1353 0.2223 -0.0587 0.107 Uiso 1 1 calc R . .
C16 C 0.889(2) 0.3329(7) -0.0835(5) 0.073(2) Uani 1 1 d DU . .
H16A H 1.0197 0.3293 -0.1021 0.109 Uiso 1 1 calc R . .
H16B H 0.8764 0.3838 -0.0664 0.109 Uiso 1 1 calc R . .
H16C H 0.7779 0.3256 -0.1103 0.109 Uiso 1 1 calc R . .
C17 C 0.693(2) 0.2669(8) -0.0061(6) 0.071(2) Uani 1 1 d U . .
H17A H 0.7098 0.2262 0.0215 0.106 Uiso 1 1 calc R . .
H17B H 0.5751 0.2551 -0.0298 0.106 Uiso 1 1 calc R . .
H17C H 0.6711 0.3163 0.0124 0.106 Uiso 1 1 calc R . .
C18 C 1.453(4) -0.022(2) -0.3453(9) 0.380(16) Uani 1 1 d DU . .
H18A H 1.3259 -0.0093 -0.3619 0.456 Uiso 1 1 calc R . .
C19 C 1.718(4) -0.0324(19) -0.2716(11) 0.300(6) Uani 1 1 d DU . .
H19A H 1.7917 -0.0553 -0.3023 0.450 Uiso 1 1 calc R . .
H19B H 1.7039 -0.0706 -0.2423 0.450 Uiso 1 1 calc R . .
H19C H 1.7934 0.0122 -0.2576 0.450 Uiso 1 1 calc R . .
C20 C 1.360(5) 0.033(2) -0.2557(12) 0.358(6) Uani 1 1 d DU . .
H20A H 1.2365 0.0432 -0.2773 0.537 Uiso 1 1 calc R . .
H20B H 1.4182 0.0814 -0.2423 0.537 Uiso 1 1 calc R . .
H20C H 1.3271 -0.0001 -0.2243 0.537 Uiso 1 1 calc R . .
C21 C -0.015(5) 0.4447(15) 0.063(2) 0.462(18) Uani 1 1 d DU . .
H21A H 0.0653 0.4730 0.0361 0.693 Uiso 1 1 calc R . .
H21B H -0.0294 0.4760 0.0963 0.693 Uiso 1 1 calc R . .
H21C H -0.1494 0.4331 0.0475 0.693 Uiso 1 1 calc R . .
C22 C -0.037(6) 0.322(2) 0.115(2) 0.586(19) Uani 1 1 d DU . .
H22A H 0.0456 0.2798 0.1301 0.879 Uiso 1 1 calc R . .
H22B H -0.1508 0.2999 0.0932 0.879 Uiso 1 1 calc R . .
H22C H -0.0901 0.3533 0.1445 0.879 Uiso 1 1 calc R . .
C23 C 0.271(5) 0.356(2) 0.050(2) 0.549(19) Uani 1 1 d DU . .
H23A H 0.3474 0.3095 0.0507 0.659 Uiso 1 1 calc R . .
N1 N 0.877(2) 0.2715(7) -0.0397(5) 0.081(4) Uani 1 1 d DU . .
N2 N 1.512(3) -0.0075(15) -0.2910(10) 0.228(9) Uani 1 1 d DU . .
N3 N 0.092(5) 0.371(2) 0.0776(17) 0.443(6) Uani 1 1 d DU . .
O1 O 1.0609(9) -0.0251(4) -0.0597(2) 0.0226(14) Uani 1 1 d . . .
O2 O 1.3755(9) -0.0509(3) -0.0303(2) 0.0228(14) Uani 1 1 d . . .
O3 O 1.6029(9) -0.3878(4) -0.4373(2) 0.0292(16) Uani 1 1 d . . .
O4 O 1.3193(9) -0.4576(4) -0.4136(3) 0.0284(16) Uani 1 1 d . . .
O5 O 1.6287(9) -0.1389(4) -0.0923(3) 0.0339(17) Uani 1 1 d . . .
O6 O 1.0577(11) -0.3942(5) -0.3443(3) 0.053(2) Uani 1 1 d U . .
H6B H 1.0930 -0.4250 -0.3688 0.079 Uiso 1 1 calc R . .
O7 O 1.0337(11) 0.1664(4) 0.0007(3) 0.048(2) Uani 1 1 d . . .
O8 O 0.315(11) 0.417(3) 0.022(3) 0.856(19) Uani 1 1 d DU . .
O9 O 1.601(6) -0.053(4) -0.3680(14) 0.837(14) Uani 1 1 d DU . .


_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
Gd1 O5 2.216(6) 3_855 ?
Gd1 O2 2.343(6) 3_855 ?
Gd1 O7 2.348(7) . ?
Gd1 O3 2.363(6) 2_854 ?
Gd1 O1 2.371(6) 3_755 ?
Gd1 O4 2.385(6) 4_556 ?
Gd1 O2 2.424(5) . ?
Gd1 O1 2.773(6) . ?
Gd1 C1 3.015(11) . ?
Gd1 Gd1 3.8913(9) 3_855 ?
C1 O1 1.283(12) . ?
C1 O2 1.283(12) . ?
C1 C2 1.432(14) . ?
C2 C7 1.408(13) . ?
C2 C3 1.438(13) . ?
C3 O5 1.321(10) . ?
C3 C4 1.395(12) . ?
C4 C5 1.382(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.407(14) . ?
C5 C8 1.493(13) . ?
C6 C7 1.352(13) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.370(14) . ?
C8 C9 1.384(14) . ?
C9 C10 1.390(13) . ?
C9 H9A 0.9300 . ?
C10 C11 1.378(13) . ?
C10 O6 1.382(12) . ?
C11 C12 1.391(13) . ?
C11 C14 1.492(12) . ?
C12 C13 1.406(13) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 O3 1.268(10) . ?
C14 O4 1.283(11) . ?
C15 O7 1.217(16) . ?
C15 N1 1.315(17) . ?
C15 H15A 0.9300 . ?
C16 N1 1.479(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N1 1.443(17) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O9 1.22(2) . ?
C18 N2 1.363(17) . ?
C18 H18A 0.9300 . ?
C19 N2 1.460(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N2 1.469(18) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N3 1.474(19) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N3 1.481(19) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O8 1.27(2) . ?
C23 N3 1.363(19) . ?
C23 H23A 0.9300 . ?
O1 Gd1 2.371(6) 3_755 ?
O2 Gd1 2.343(6) 3_855 ?
O3 Gd1 2.363(6) 2_844 ?
O4 Gd1 2.385(6) 4 ?
O5 Gd1 2.216(6) 3_855 ?
O6 H6B 0.8200 . ?

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
O5 Gd1 O2 71.8(2) 3_855 3_855 ?
O5 Gd1 O7 85.4(2) 3_855 . ?
O2 Gd1 O7 134.9(2) 3_855 . ?
O5 Gd1 O3 109.0(2) 3_855 2_854 ?
O2 Gd1 O3 74.2(2) 3_855 2_854 ?
O7 Gd1 O3 77.6(2) . 2_854 ?
O5 Gd1 O1 98.2(2) 3_855 3_755 ?
O2 Gd1 O1 145.4(2) 3_855 3_755 ?
O7 Gd1 O1 74.5(2) . 3_755 ?
O3 Gd1 O1 138.9(2) 2_854 3_755 ?
O5 Gd1 O4 84.9(2) 3_855 4_556 ?
O2 Gd1 O4 74.8(2) 3_855 4_556 ?
O7 Gd1 O4 142.5(2) . 4_556 ?
O3 Gd1 O4 139.6(2) 2_854 4_556 ?
O1 Gd1 O4 71.3(2) 3_755 4_556 ?
O5 Gd1 O2 139.6(2) 3_855 . ?
O2 Gd1 O2 70.6(2) 3_855 . ?
O7 Gd1 O2 132.7(2) . . ?
O3 Gd1 O2 74.1(2) 2_854 . ?
O1 Gd1 O2 104.3(2) 3_755 . ?
O4 Gd1 O2 71.6(2) 4_556 . ?
O5 Gd1 O1 170.35(19) 3_855 . ?
O2 Gd1 O1 117.78(18) 3_855 . ?
O7 Gd1 O1 88.0(2) . . ?
O3 Gd1 O1 76.24(19) 2_854 . ?
O1 Gd1 O1 73.2(2) 3_755 . ?
O4 Gd1 O1 96.3(2) 4_556 . ?
O2 Gd1 O1 49.03(18) . . ?
O5 Gd1 C1 163.9(3) 3_855 . ?
O2 Gd1 C1 92.9(3) 3_855 . ?
O7 Gd1 C1 109.7(3) . . ?
O3 Gd1 C1 70.1(2) 2_854 . ?
O1 Gd1 C1 91.6(3) 3_755 . ?
O4 Gd1 C1 86.3(3) 4_556 . ?
O2 Gd1 C1 24.3(2) . . ?
O1 Gd1 C1 25.2(2) . . ?
O5 Gd1 Gd1 106.63(15) 3_855 3_855 ?
O2 Gd1 Gd1 35.98(13) 3_855 3_855 ?
O7 Gd1 Gd1 147.96(18) . 3_855 ?
O3 Gd1 Gd1 70.45(15) 2_854 3_855 ?
O1 Gd1 Gd1 130.49(15) 3_755 3_855 ?
O4 Gd1 Gd1 69.23(14) 4_556 3_855 ?
O2 Gd1 Gd1 34.59(14) . 3_855 ?
O1 Gd1 Gd1 82.65(12) . 3_855 ?
C1 Gd1 Gd1 57.5(2) . 3_855 ?
O1 C1 O2 116.3(9) . . ?
O1 C1 C2 122.7(9) . . ?
O2 C1 C2 121.0(9) . . ?
O1 C1 Gd1 66.8(5) . . ?
O2 C1 Gd1 51.1(5) . . ?
C2 C1 Gd1 162.9(7) . . ?
C7 C2 C1 119.4(9) . . ?
C7 C2 C3 118.1(8) . . ?
C1 C2 C3 122.5(9) . . ?
O5 C3 C4 119.2(8) . . ?
O5 C3 C2 123.4(8) . . ?
C4 C3 C2 117.4(8) . . ?
C5 C4 C3 123.5(9) . . ?
C5 C4 H4A 118.2 . . ?
C3 C4 H4A 118.2 . . ?
C4 C5 C6 117.9(9) . . ?
C4 C5 C8 119.4(9) . . ?
C6 C5 C8 122.7(9) . . ?
C7 C6 C5 120.6(10) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C2 122.5(10) . . ?
C6 C7 H7A 118.8 . . ?
C2 C7 H7A 118.8 . . ?
C13 C8 C9 119.5(9) . . ?
C13 C8 C5 121.2(9) . . ?
C9 C8 C5 119.3(9) . . ?
C8 C9 C10 120.0(10) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 O6 122.6(8) . . ?
C11 C10 C9 121.5(9) . . ?
O6 C10 C9 115.8(9) . . ?
C10 C11 C12 118.2(8) . . ?
C10 C11 C14 122.8(8) . . ?
C12 C11 C14 119.0(8) . . ?
C11 C12 C13 120.4(9) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C8 C13 C12 120.3(10) . . ?
C8 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
O3 C14 O4 124.4(8) . . ?
O3 C14 C11 119.5(9) . . ?
O4 C14 C11 115.9(8) . . ?
O7 C15 N1 126.6(16) . . ?
O7 C15 H15A 116.7 . . ?
N1 C15 H15A 116.7 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 N2 106.9(18) . . ?
O9 C18 H18A 126.5 . . ?
N2 C18 H18A 126.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 N3 108(4) . . ?
O8 C23 H23A 126.2 . . ?
N3 C23 H23A 126.2 . . ?
C15 N1 C17 120.4(13) . . ?
C15 N1 C16 120.8(13) . . ?
C17 N1 C16 118.7(11) . . ?
C18 N2 C19 119.2(17) . . ?
C18 N2 C20 116.6(17) . . ?
C19 N2 C20 124(2) . . ?
C23 N3 C21 116(2) . . ?
C23 N3 C22 132(3) . . ?
C21 N3 C22 110.8(18) . . ?
C1 O1 Gd1 133.7(6) . 3_755 ?
C1 O1 Gd1 88.0(6) . . ?
Gd1 O1 Gd1 106.8(2) 3_755 . ?
C1 O2 Gd1 138.2(6) . 3_855 ?
C1 O2 Gd1 104.6(6) . . ?
Gd1 O2 Gd1 109.4(2) 3_855 . ?
C14 O3 Gd1 137.3(6) . 2_844 ?
C14 O4 Gd1 138.2(5) . 4 ?
C3 O5 Gd1 138.8(6) . 3_855 ?
C10 O6 H6B 109.5 . . ?
C15 O7 Gd1 136.0(9) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.196
_database_code_depnum_ccdc_archive 'CCDC 970006'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_dyl2-lt

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 Dy N O7, 2(C3 H7 N O)'
_chemical_formula_sum            'C23 H28 Dy N3 O9'
_chemical_formula_weight         652.98

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc   '

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

_cell_length_a                   6.3462(11)
_cell_length_b                   16.580(3)
_cell_length_c                   24.018(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.683(2)
_cell_angle_gamma                90.00
_cell_volume                     2527.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5739
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      26.90

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow '
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.5570
_exptl_absorpt_correction_T_max  0.7946
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13415
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4432
_reflns_number_gt                3739
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0715P)²+46.1737P] where P=(Fo²+2Fc²)/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         4432
_refine_ls_number_parameters     325
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.096
_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 1.26239(6) 0.06217(3) 0.023206(17) 0.01206(17) Uani 1 1 d . . .
C1 C 1.2328(15) -0.0559(6) -0.0678(5) 0.0213(16) Uani 1 1 d U . .
C2 C 1.2732(15) -0.1009(6) -0.1188(4) 0.0221(15) Uani 1 1 d U . .
C3 C 1.4711(15) -0.1385(6) -0.1287(4) 0.0199(17) Uani 1 1 d U . .
C4 C 1.4939(15) -0.1822(7) -0.1792(4) 0.025(2) Uani 1 1 d . . .
H4A H 1.6249 -0.2075 -0.1866 0.030 Uiso 1 1 calc R . .
C5 C 1.3326(15) -0.1890(7) -0.2177(4) 0.023(2) Uani 1 1 d . . .
C6 C 1.1398(15) -0.1497(7) -0.2076(5) 0.026(2) Uani 1 1 d . . .
H6A H 1.0281 -0.1530 -0.2342 0.031 Uiso 1 1 calc R . .
C7 C 1.1137(14) -0.1072(6) -0.1596(4) 0.020(2) Uani 1 1 d U . .
H7A H 0.9830 -0.0809 -0.1536 0.024 Uiso 1 1 calc R . .
C8 C 1.3593(15) -0.2385(7) -0.2687(4) 0.024(2) Uani 1 1 d . . .
C9 C 1.1949(15) -0.2867(6) -0.2887(4) 0.023(2) Uani 1 1 d . . .
H9A H 1.0616 -0.2843 -0.2712 0.028 Uiso 1 1 calc R . .
C10 C 1.2225(14) -0.3376(6) -0.3333(4) 0.020(2) Uani 1 1 d . . .
C11 C 1.4175(14) -0.3404(6) -0.3614(4) 0.018(2) Uani 1 1 d . . .
C12 C 1.5777(15) -0.2905(7) -0.3418(4) 0.025(2) Uani 1 1 d . . .
H12A H 1.7097 -0.2911 -0.3601 0.030 Uiso 1 1 calc R . .
C13 C 1.5509(16) -0.2399(7) -0.2965(5) 0.026(2) Uani 1 1 d . . .
H13A H 1.6633 -0.2061 -0.2844 0.031 Uiso 1 1 calc R . .
C14 C 1.4517(14) -0.3956(6) -0.4088(4) 0.016(2) Uani 1 1 d U . .
C15 C 1.0196(18) 0.2229(7) -0.0298(5) 0.030(3) Uani 1 1 d U . .
H15A H 1.1349 0.2279 -0.0544 0.036 Uiso 1 1 calc R . .
C16 C 0.869(2) 0.3372(7) -0.0782(5) 0.044(2) Uani 1 1 d DU . .
H16A H 0.9992 0.3350 -0.0995 0.067 Uiso 1 1 calc R . .
H16B H 0.8571 0.3900 -0.0601 0.067 Uiso 1 1 calc R . .
H16C H 0.7477 0.3292 -0.1034 0.067 Uiso 1 1 calc R . .
C17 C 0.6816(16) 0.2709(8) -0.0011(5) 0.039(2) Uani 1 1 d DU . .
H17A H 0.6952 0.2272 0.0262 0.059 Uiso 1 1 calc R . .
H17B H 0.5575 0.2614 -0.0248 0.059 Uiso 1 1 calc R . .
H17C H 0.6658 0.3224 0.0185 0.059 Uiso 1 1 calc R . .
C18 C 0.871(5) 0.341(2) 0.1360(13) 0.164(6) Uani 1 1 d DU . .
H18A H 0.9197 0.2895 0.1510 0.246 Uiso 1 1 calc R . .
H18B H 0.7309 0.3343 0.1189 0.246 Uiso 1 1 calc R . .
H18C H 0.8622 0.3808 0.1662 0.246 Uiso 1 1 calc R . .
C19 C 0.949(6) 0.4473(18) 0.0697(15) 0.164(6) Uani 1 1 d DU . .
H19A H 1.0513 0.4654 0.0421 0.246 Uiso 1 1 calc R . .
H19B H 0.9381 0.4878 0.0993 0.246 Uiso 1 1 calc R . .
H19C H 0.8110 0.4401 0.0516 0.246 Uiso 1 1 calc R . .
C20 C 1.187(6) 0.327(2) 0.0818(14) 0.165(5) Uani 1 1 d DU . .
H20A H 1.2370 0.2777 0.0977 0.197 Uiso 1 1 calc R . .
C21 C 0.331(5) 0.0496(18) -0.2572(15) 0.156(5) Uani 1 1 d DU . .
H21A H 0.3813 0.0661 -0.2202 0.233 Uiso 1 1 calc R . .
H21B H 0.2048 0.0162 -0.2536 0.233 Uiso 1 1 calc R . .
H21C H 0.2976 0.0976 -0.2794 0.233 Uiso 1 1 calc R . .
C22 C 0.416(5) -0.017(2) -0.3411(12) 0.154(5) Uani 1 1 d DU . .
H22A H 0.5222 -0.0480 -0.3611 0.232 Uiso 1 1 calc R . .
H22B H 0.3864 0.0334 -0.3614 0.232 Uiso 1 1 calc R . .
H22C H 0.2866 -0.0484 -0.3380 0.232 Uiso 1 1 calc R . .
C23 C 0.685(6) -0.017(2) -0.2676(15) 0.155(5) Uani 1 1 d DU . .
H23A H 0.7287 -0.0040 -0.2307 0.186 Uiso 1 1 calc R . .
O1 O 1.0594(9) -0.0190(4) -0.0597(3) 0.0137(13) Uani 1 1 d . . .
O2 O 1.3728(9) -0.0508(4) -0.0294(3) 0.0143(13) Uani 1 1 d . . .
O3 O 1.6093(9) -0.3832(4) -0.4403(3) 0.0182(15) Uani 1 1 d . . .
O4 O 1.3229(10) -0.4536(4) -0.4153(3) 0.0182(15) Uani 1 1 d . . .
O5 O 1.6339(10) -0.1367(4) -0.0936(3) 0.0188(15) Uani 1 1 d U . .
O6 O 1.0558(10) -0.3849(5) -0.3487(3) 0.0276(18) Uani 1 1 d . . .
H6B H 1.0943 -0.4180 -0.3730 0.041 Uiso 1 1 calc R . .
O7 O 1.0290(11) 0.1680(4) 0.0045(3) 0.0255(17) Uani 1 1 d . . .
O8 O 1.263(4) 0.3694(15) 0.0427(11) 0.169(6) Uani 1 1 d DU . .
O9 O 0.810(4) -0.0537(13) -0.2997(11) 0.158(5) Uani 1 1 d DU . .
N1 N 0.8710(14) 0.2736(6) -0.0356(4) 0.039(2) Uani 1 1 d D . .
N2 N 1.019(5) 0.3700(17) 0.0939(12) 0.163(5) Uani 1 1 d DU . .
N3 N 0.497(5) 0.0028(17) -0.2850(11) 0.155(5) Uani 1 1 d DU . .


_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 O5 2.190(6) 3_855 ?
Dy1 O2 2.326(6) 3_855 ?
Dy1 O7 2.336(7) . ?
Dy1 O3 2.343(7) 2_854 ?
Dy1 O1 2.344(6) 3_755 ?
Dy1 O4 2.357(6) 4_556 ?
Dy1 O2 2.371(6) . ?
Dy1 O1 2.716(6) . ?
Dy1 C1 2.938(10) . ?
Dy1 Dy1 3.8300(9) 3_855 ?
C1 O2 1.275(12) . ?
C1 O1 1.276(12) . ?
C1 C2 1.460(15) . ?
C2 C7 1.405(14) . ?
C2 C3 1.425(14) . ?
C3 O5 1.326(12) . ?
C3 C4 1.421(14) . ?
C4 C5 1.376(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.409(14) . ?
C5 C8 1.486(14) . ?
C6 C7 1.363(14) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.395(14) . ?
C8 C9 1.395(15) . ?
C9 C10 1.377(14) . ?
C9 H9A 0.9500 . ?
C10 O6 1.364(12) . ?
C10 C11 1.417(13) . ?
C11 C12 1.388(14) . ?
C11 C14 1.480(13) . ?
C12 C13 1.387(14) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 O4 1.271(12) . ?
C14 O3 1.277(11) . ?
C15 O7 1.228(13) . ?
C15 N1 1.269(14) . ?
C15 H15A 0.9500 . ?
C16 N1 1.470(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N1 1.469(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.469(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.473(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O8 1.274(18) . ?
C20 N2 1.32(4) . ?
C20 H20A 0.9500 . ?
C21 N3 1.472(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.471(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O9 1.270(18) . ?
C23 N3 1.30(4) . ?
C23 H23A 0.9500 . ?
O1 Dy1 2.344(6) 3_755 ?
O2 Dy1 2.326(6) 3_855 ?
O3 Dy1 2.343(7) 2_844 ?
O4 Dy1 2.357(6) 4 ?
O5 Dy1 2.190(6) 3_855 ?
O6 H6B 0.8400 . ?

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
O5 Dy1 O2 72.9(2) 3_855 3_855 ?
O5 Dy1 O7 84.8(3) 3_855 . ?
O2 Dy1 O7 134.5(2) 3_855 . ?
O5 Dy1 O3 109.5(2) 3_855 2_854 ?
O2 Dy1 O3 74.3(2) 3_855 2_854 ?
O7 Dy1 O3 76.8(2) . 2_854 ?
O5 Dy1 O1 98.0(2) 3_855 3_755 ?
O2 Dy1 O1 145.3(2) 3_855 3_755 ?
O7 Dy1 O1 75.4(2) . 3_755 ?
O3 Dy1 O1 138.5(2) 2_854 3_755 ?
O5 Dy1 O4 84.4(3) 3_855 4_556 ?
O2 Dy1 O4 75.1(2) 3_855 4_556 ?
O7 Dy1 O4 142.4(2) . 4_556 ?
O3 Dy1 O4 140.5(2) 2_854 4_556 ?
O1 Dy1 O4 70.6(2) 3_755 4_556 ?
O5 Dy1 O2 140.3(2) 3_855 . ?
O2 Dy1 O2 70.7(2) 3_855 . ?
O7 Dy1 O2 133.0(2) . . ?
O3 Dy1 O2 75.2(2) 2_854 . ?
O1 Dy1 O2 102.9(2) 3_755 . ?
O4 Dy1 O2 71.6(2) 4_556 . ?
O5 Dy1 O1 169.0(2) 3_855 . ?
O2 Dy1 O1 118.0(2) 3_855 . ?
O7 Dy1 O1 86.4(2) . . ?
O3 Dy1 O1 74.6(2) 2_854 . ?
O1 Dy1 O1 73.5(2) 3_755 . ?
O4 Dy1 O1 98.8(2) 4_556 . ?
O2 Dy1 O1 50.06(19) . . ?
O5 Dy1 C1 165.1(3) 3_855 . ?
O2 Dy1 C1 92.8(2) 3_855 . ?
O7 Dy1 C1 108.8(3) . . ?
O3 Dy1 C1 69.2(3) 2_854 . ?
O1 Dy1 C1 91.5(2) 3_755 . ?
O4 Dy1 C1 88.0(3) 4_556 . ?
O2 Dy1 C1 25.0(2) . . ?
O1 Dy1 C1 25.7(2) . . ?
O5 Dy1 Dy1 107.34(16) 3_855 3_855 ?
O2 Dy1 Dy1 35.75(15) 3_855 3_855 ?
O7 Dy1 Dy1 147.97(17) . 3_855 ?
O3 Dy1 Dy1 71.19(16) 2_854 3_855 ?
O1 Dy1 Dy1 129.58(16) 3_755 3_855 ?
O4 Dy1 Dy1 69.41(15) 4_556 3_855 ?
O2 Dy1 Dy1 34.97(15) . 3_855 ?
O1 Dy1 Dy1 83.58(12) . 3_855 ?
C1 Dy1 Dy1 57.89(19) . 3_855 ?
O2 C1 O1 117.0(9) . . ?
O2 C1 C2 120.8(9) . . ?
O1 C1 C2 122.2(9) . . ?
O2 C1 Dy1 51.7(5) . . ?
O1 C1 Dy1 67.4(5) . . ?
C2 C1 Dy1 162.6(7) . . ?
C7 C2 C3 118.7(9) . . ?
C7 C2 C1 119.5(9) . . ?
C3 C2 C1 121.8(9) . . ?
O5 C3 C4 117.9(8) . . ?
O5 C3 C2 124.5(9) . . ?
C4 C3 C2 117.7(9) . . ?
C5 C4 C3 122.2(9) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 119.2(9) . . ?
C4 C5 C8 120.5(9) . . ?
C6 C5 C8 120.3(9) . . ?
C7 C6 C5 119.9(9) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C2 122.4(9) . . ?
C6 C7 H7A 118.8 . . ?
C2 C7 H7A 118.8 . . ?
C13 C8 C9 118.6(9) . . ?
C13 C8 C5 120.8(9) . . ?
C9 C8 C5 120.5(9) . . ?
C10 C9 C8 121.2(9) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
O6 C10 C9 117.3(8) . . ?
O6 C10 C11 122.1(9) . . ?
C9 C10 C11 120.6(9) . . ?
C12 C11 C10 117.4(9) . . ?
C12 C11 C14 121.0(8) . . ?
C10 C11 C14 121.5(9) . . ?
C13 C12 C11 122.0(9) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C8 120.1(10) . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
O4 C14 O3 123.8(9) . . ?
O4 C14 C11 117.6(8) . . ?
O3 C14 C11 118.7(8) . . ?
O7 C15 N1 126.5(11) . . ?
O7 C15 H15A 116.8 . . ?
N1 C15 H15A 116.8 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 N2 100(3) . . ?
O8 C20 H20A 130.0 . . ?
N2 C20 H20A 130.0 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 N3 120(4) . . ?
O9 C23 H23A 119.8 . . ?
N3 C23 H23A 119.8 . . ?
C1 O1 Dy1 131.9(6) . 3_755 ?
C1 O1 Dy1 86.9(6) . . ?
Dy1 O1 Dy1 106.5(2) 3_755 . ?
C1 O2 Dy1 136.5(6) . 3_855 ?
C1 O2 Dy1 103.3(6) . . ?
Dy1 O2 Dy1 109.3(2) 3_855 . ?
C14 O3 Dy1 136.4(6) . 2_844 ?
C14 O4 Dy1 139.0(6) . 4 ?
C3 O5 Dy1 136.8(6) . 3_855 ?
C10 O6 H6B 109.5 . . ?
C15 O7 Dy1 135.3(7) . . ?
C15 N1 C17 122.0(9) . . ?
C15 N1 C16 123.6(10) . . ?
C17 N1 C16 114.3(10) . . ?
C20 N2 C18 120(3) . . ?
C20 N2 C19 129(3) . . ?
C18 N2 C19 111(3) . . ?
C23 N3 C22 123(3) . . ?
C23 N3 C21 130(3) . . ?
C22 N3 C21 107(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.442
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.242

#==============================================================================

_database_code_depnum_ccdc_archive 'CCDC 970007'
