# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Pierre Thuery'
_publ_contact_author_email       PIERRE.THUERY@CEA.FR

_publ_section_title              
;
The first uranyl/lanthanide heterometallic complexes:
metal-organic frameworks with DOTA and oxalato ligands
;
_publ_author_name                'Pierre Thuery'

# Attachment 'CIF1.txt'

#
# The first uranyl/lanthanide heterometallic complexes: metal--organic
# frameworks with DOTA and oxalato ligands.
#
# P. Thu\'ery
#

data_1
_database_code_depnum_ccdc_archive 'CCDC 685651'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H33 Gd N4 O21 U2'
_chemical_formula_weight         1274.79

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1806(4)
_cell_length_b                   12.3357(4)
_cell_length_c                   15.9290(8)
_cell_angle_alpha                73.757(3)
_cell_angle_beta                 83.508(2)
_cell_angle_gamma                83.782(3)
_cell_volume                     1528.43(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    69064
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      25.68

_exptl_crystal_description       platelet
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1170
_exptl_absorpt_coefficient_mu    12.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_special_details           'crystal-to-detector distance 30 mm'
_diffrn_ambient_temperature      100(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  'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       
'two φ and nine ω scans with 2° steps (516 frames)'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            69064
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.68
_reflns_number_total             5761
_reflns_number_gt                5122
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'

_refine_special_details          
;
Structure solved by Patterson map interpretation and subsequent
Fourier-difference synthesis. All non-hydrogen atoms were refined
with anisotropic displacement parameters. The water solvent molecules
were affected with partial occupancy parameters of 0.75 or 0.50 in
order to retain acceptable displacement parameters and to account for
too short contacts between some of them; they were refined with restraints
on displacement parameters. The H atoms bound to O13 and O18 were found
on a Fourier-difference map and all the others (except those of the
water solvent molecules, which were not found) were introduced at
calculated positions. All were treated as riding atoms with an isotropic
displacement parameter equal to 1.2 times that of the parent atom.
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)+(0.0421P)²+6.8076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         5761
_refine_ls_number_parameters     433
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.849
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.238

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
U1 U 0.86664(3) 0.23847(2) -0.122099(16) 0.01487(9) Uani 1 1 d . . .
U2 U 0.09817(4) 0.24720(2) 0.614776(17) 0.01795(9) Uani 1 1 d . . .
Gd Gd 0.45954(4) 0.23773(3) 0.23983(2) 0.01346(10) Uani 1 1 d . . .
O1 O 0.6669(6) 0.2715(4) 0.1214(3) 0.0154(10) Uani 1 1 d . . .
O2 O 0.7584(6) 0.3379(4) -0.0190(3) 0.0172(11) Uani 1 1 d . . .
O3 O 0.6597(6) 0.0992(4) 0.3158(3) 0.0166(10) Uani 1 1 d . . .
O4 O 0.8340(6) -0.0533(4) 0.3243(3) 0.0186(11) Uani 1 1 d . . .
O5 O 0.3817(6) 0.2622(4) 0.3819(3) 0.0158(10) Uani 1 1 d . . .
O6 O 0.3294(6) 0.1949(4) 0.5262(3) 0.0183(11) Uani 1 1 d . . .
O7 O 0.3856(7) 0.4343(4) 0.1850(3) 0.0198(11) Uani 1 1 d . . .
O8 O 0.2300(7) 0.5860(4) 0.2051(3) 0.0245(12) Uani 1 1 d . . .
O9 O 1.0679(6) 0.2829(4) -0.1314(3) 0.0208(11) Uani 1 1 d . . .
O10 O 0.6693(6) 0.1866(4) -0.1081(3) 0.0204(11) Uani 1 1 d . . .
O11 O 0.2375(7) 0.2850(4) 0.6768(3) 0.0254(12) Uani 1 1 d . . .
O12 O -0.0390(7) 0.2082(4) 0.5505(3) 0.0237(12) Uani 1 1 d . . .
O13 O 0.6628(6) 0.3483(4) 0.2739(3) 0.0236(12) Uani 1 1 d . . .
H13A H 0.6575 0.4280 0.2390 0.028 Uiso 1 1 d R . .
H13B H 0.6901 0.3414 0.3307 0.028 Uiso 1 1 d R . .
O14 O 0.9711(7) 0.0404(4) -0.1114(3) 0.0202(11) Uani 1 1 d . . .
O15 O 0.9263(7) 0.1248(4) 0.0260(3) 0.0206(11) Uani 1 1 d . . .
O16 O -0.0870(8) 0.4232(4) 0.6005(3) 0.0298(14) Uani 1 1 d . . .
O17 O 0.1668(8) 0.4038(5) 0.4854(3) 0.0314(14) Uani 1 1 d . . .
O18 O 0.9013(6) 0.2204(4) -0.2654(3) 0.0177(11) Uani 1 1 d . . .
H18 H 0.8031 0.2002 -0.2806 0.021 Uiso 1 1 d R . .
N1 N 0.3463(7) 0.2717(5) 0.0839(4) 0.0171(13) Uani 1 1 d . . .
N2 N 0.4996(8) 0.0524(5) 0.1866(4) 0.0186(13) Uani 1 1 d . . .
N3 N 0.2920(8) 0.0716(5) 0.3470(4) 0.0181(13) Uani 1 1 d . . .
N4 N 0.1382(8) 0.2916(5) 0.2448(4) 0.0190(13) Uani 1 1 d . . .
C1 C 0.3324(9) 0.1625(6) 0.0642(5) 0.0210(16) Uani 1 1 d . . .
H1A H 0.3232 0.1764 0.0019 0.025 Uiso 1 1 calc R . .
H1B H 0.2326 0.1300 0.0953 0.025 Uiso 1 1 calc R . .
C2 C 0.4800(10) 0.0781(6) 0.0905(5) 0.0204(16) Uani 1 1 d . . .
H2A H 0.4658 0.0085 0.0761 0.024 Uiso 1 1 calc R . .
H2B H 0.5793 0.1088 0.0573 0.024 Uiso 1 1 calc R . .
C3 C 0.3822(10) -0.0326(6) 0.2344(5) 0.0211(16) Uani 1 1 d . . .
H3A H 0.4242 -0.1063 0.2270 0.025 Uiso 1 1 calc R . .
H3B H 0.2771 -0.0126 0.2090 0.025 Uiso 1 1 calc R . .
C4 C 0.3550(10) -0.0403(6) 0.3328(5) 0.0206(16) Uani 1 1 d . . .
H4A H 0.2765 -0.0957 0.3610 0.025 Uiso 1 1 calc R . .
H4B H 0.4584 -0.0652 0.3594 0.025 Uiso 1 1 calc R . .
C5 C 0.1147(9) 0.0919(6) 0.3312(5) 0.0221(16) Uani 1 1 d . . .
H5A H 0.0517 0.0434 0.3799 0.027 Uiso 1 1 calc R . .
H5B H 0.0993 0.0711 0.2784 0.027 Uiso 1 1 calc R . .
C6 C 0.0480(9) 0.2139(6) 0.3213(5) 0.0194(15) Uani 1 1 d . . .
H6A H -0.0686 0.2217 0.3127 0.023 Uiso 1 1 calc R . .
H6B H 0.0602 0.2348 0.3745 0.023 Uiso 1 1 calc R . .
C7 C 0.0681(9) 0.2873(6) 0.1634(5) 0.0199(15) Uani 1 1 d . . .
H7A H -0.0385 0.3304 0.1591 0.024 Uiso 1 1 calc R . .
H7B H 0.0510 0.2093 0.1674 0.024 Uiso 1 1 calc R . .
C8 C 0.1795(9) 0.3343(6) 0.0809(5) 0.0192(15) Uani 1 1 d . . .
H8A H 0.1290 0.3290 0.0301 0.023 Uiso 1 1 calc R . .
H8B H 0.1909 0.4137 0.0746 0.023 Uiso 1 1 calc R . .
C9 C 0.4642(9) 0.3397(6) 0.0171(4) 0.0178(15) Uani 1 1 d . . .
H9A H 0.4332 0.4195 0.0106 0.021 Uiso 1 1 calc R . .
H9B H 0.4573 0.3249 -0.0390 0.021 Uiso 1 1 calc R . .
C10 C 0.6424(9) 0.3124(6) 0.0419(5) 0.0161(15) Uani 1 1 d . . .
C11 C 0.6702(9) 0.0058(6) 0.2025(4) 0.0170(15) Uani 1 1 d . . .
H11A H 0.7444 0.0453 0.1546 0.020 Uiso 1 1 calc R . .
H11B H 0.6807 -0.0734 0.2030 0.020 Uiso 1 1 calc R . .
C12 C 0.7226(9) 0.0159(6) 0.2887(5) 0.0178(15) Uani 1 1 d . . .
C13 C 0.3143(9) 0.0694(6) 0.4386(4) 0.0186(15) Uani 1 1 d . . .
H13C H 0.4088 0.0175 0.4582 0.022 Uiso 1 1 calc R . .
H13D H 0.2178 0.0411 0.4762 0.022 Uiso 1 1 calc R . .
C14 C 0.3404(8) 0.1855(7) 0.4481(4) 0.0185(16) Uani 1 1 d . . .
C15 C 0.1131(10) 0.4091(6) 0.2552(5) 0.0220(16) Uani 1 1 d . . .
H15A H 0.1024 0.4052 0.3172 0.026 Uiso 1 1 calc R . .
H15B H 0.0109 0.4454 0.2312 0.026 Uiso 1 1 calc R . .
C16 C 0.2531(10) 0.4807(6) 0.2101(5) 0.0204(16) Uani 1 1 d . . .
C17 C 1.0124(9) -0.0239(6) -0.0396(5) 0.0186(15) Uani 1 1 d . . .
C18 C -0.0716(12) 0.5047(6) 0.5329(5) 0.030(2) Uani 1 1 d . . .
O19 O 0.6005(10) 0.3265(6) -0.3315(6) 0.040(2) Uani 0.75 1 d PU . .
O20 O 0.3557(11) 0.4193(7) -0.2083(6) 0.041(2) Uani 0.75 1 d PU . .
O21 O 0.7690(14) 0.3674(9) -0.5792(7) 0.029(3) Uani 0.50 1 d PU . .
O22 O 0.5885(15) 0.3720(10) -0.5399(7) 0.033(3) Uani 0.50 1 d PU . .
O23 O 0.4889(14) 0.4160(10) -0.4888(7) 0.029(3) Uani 0.50 1 d PU . .


_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
U1 O9 1.769(5) . ?
U1 O10 1.769(5) . ?
U1 O8 2.307(5) 2_665 ?
U1 O18 2.339(5) . ?
U1 O2 2.355(4) . ?
U1 O15 2.456(5) . ?
U1 O14 2.465(5) . ?
U2 O11 1.766(5) . ?
U2 O12 1.787(6) . ?
U2 O18 2.326(5) 1_456 ?
U2 O4 2.347(5) 2_656 ?
U2 O6 2.372(5) . ?
U2 O17 2.458(5) . ?
U2 O16 2.480(5) . ?
Gd O1 2.367(5) . ?
Gd O7 2.372(5) . ?
Gd O5 2.373(4) . ?
Gd O3 2.398(5) . ?
Gd O13 2.456(5) . ?
Gd N2 2.629(6) . ?
Gd N4 2.639(6) . ?
Gd N1 2.657(6) . ?
Gd N3 2.668(6) . ?
O1 C10 1.255(8) . ?
O2 C10 1.275(8) . ?
O3 C12 1.261(8) . ?
O4 C12 1.248(9) . ?
O4 U2 2.347(5) 2_656 ?
O5 C14 1.246(8) . ?
O6 C14 1.274(8) . ?
O7 C16 1.248(9) . ?
O8 C16 1.275(9) . ?
O8 U1 2.307(5) 2_665 ?
O13 H13A 0.9832 . ?
O13 H13B 0.9344 . ?
O14 C17 1.254(9) . ?
O15 C17 1.259(9) 2_755 ?
O16 C18 1.255(9) . ?
O17 C18 1.282(10) 2_566 ?
O18 U2 2.326(5) 1_654 ?
O18 H18 0.9415 . ?
N1 C1 1.484(9) . ?
N1 C9 1.487(9) . ?
N1 C8 1.492(9) . ?
N2 C11 1.473(9) . ?
N2 C3 1.486(9) . ?
N2 C2 1.497(9) . ?
N3 C5 1.482(9) . ?
N3 C13 1.483(9) . ?
N3 C4 1.488(9) . ?
N4 C7 1.492(9) . ?
N4 C15 1.495(9) . ?
N4 C6 1.498(9) . ?
C1 C2 1.522(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.536(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.515(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.520(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.531(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.524(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.520(10) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C15 C16 1.512(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 O15 1.259(9) 2_755 ?
C17 C17 1.522(14) 2_755 ?
C18 O17 1.282(10) 2_566 ?
C18 C18 1.499(16) 2_566 ?

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
O9 U1 O10 176.6(2) . . ?
O9 U1 O8 91.5(2) . 2_665 ?
O10 U1 O8 91.9(2) . 2_665 ?
O9 U1 O18 91.5(2) . . ?
O10 U1 O18 89.8(2) . . ?
O8 U1 O18 76.50(17) 2_665 . ?
O9 U1 O2 94.7(2) . . ?
O10 U1 O2 85.6(2) . . ?
O8 U1 O2 75.12(17) 2_665 . ?
O18 U1 O2 151.07(17) . . ?
O9 U1 O15 85.9(2) . . ?
O10 U1 O15 91.1(2) . . ?
O8 U1 O15 145.01(17) 2_665 . ?
O18 U1 O15 138.37(16) . . ?
O2 U1 O15 70.36(16) . . ?
O9 U1 O14 92.6(2) . . ?
O10 U1 O14 84.8(2) . . ?
O8 U1 O14 149.82(17) 2_665 . ?
O18 U1 O14 73.51(16) . . ?
O2 U1 O14 134.18(16) . . ?
O15 U1 O14 65.15(16) . . ?
O11 U2 O12 178.7(2) . . ?
O11 U2 O18 90.1(2) . 1_456 ?
O12 U2 O18 91.1(2) . 1_456 ?
O11 U2 O4 91.9(2) . 2_656 ?
O12 U2 O4 87.8(2) . 2_656 ?
O18 U2 O4 82.37(16) 1_456 2_656 ?
O11 U2 O6 88.0(2) . . ?
O12 U2 O6 90.7(2) . . ?
O18 U2 O6 155.70(17) 1_456 . ?
O4 U2 O6 73.48(17) 2_656 . ?
O11 U2 O17 92.2(2) . . ?
O12 U2 O17 87.3(2) . . ?
O18 U2 O17 136.03(17) 1_456 . ?
O4 U2 O17 141.34(17) 2_656 . ?
O6 U2 O17 68.27(17) . . ?
O11 U2 O16 94.9(2) . . ?
O12 U2 O16 85.9(2) . . ?
O18 U2 O16 71.24(16) 1_456 . ?
O4 U2 O16 152.70(17) 2_656 . ?
O6 U2 O16 133.06(17) . . ?
O17 U2 O16 64.82(17) . . ?
O1 Gd O7 83.55(17) . . ?
O1 Gd O5 143.64(17) . . ?
O7 Gd O5 86.72(16) . . ?
O1 Gd O3 85.26(16) . . ?
O7 Gd O3 144.94(17) . . ?
O5 Gd O3 82.90(16) . . ?
O1 Gd O13 72.14(17) . . ?
O7 Gd O13 69.82(18) . . ?
O5 Gd O13 71.61(17) . . ?
O3 Gd O13 75.13(17) . . ?
O1 Gd N2 74.40(17) . . ?
O7 Gd N2 139.70(18) . . ?
O5 Gd N2 130.15(17) . . ?
O3 Gd N2 66.93(18) . . ?
O13 Gd N2 130.69(18) . . ?
O1 Gd N4 130.96(18) . . ?
O7 Gd N4 66.02(18) . . ?
O5 Gd N4 74.54(17) . . ?
O3 Gd N4 140.72(17) . . ?
O13 Gd N4 124.88(18) . . ?
N2 Gd N4 104.40(19) . . ?
O1 Gd N1 66.23(17) . . ?
O7 Gd N1 71.99(17) . . ?
O5 Gd N1 141.97(17) . . ?
O3 Gd N1 131.83(17) . . ?
O13 Gd N1 125.50(17) . . ?
N2 Gd N1 68.35(18) . . ?
N4 Gd N1 68.14(18) . . ?
O1 Gd N3 141.47(17) . . ?
O7 Gd N3 131.36(18) . . ?
O5 Gd N3 65.87(17) . . ?
O3 Gd N3 73.35(18) . . ?
O13 Gd N3 129.22(18) . . ?
N2 Gd N3 67.85(17) . . ?
N4 Gd N3 68.21(19) . . ?
N1 Gd N3 105.17(18) . . ?
C10 O1 Gd 125.6(5) . . ?
C10 O2 U1 128.4(4) . . ?
C12 O3 Gd 123.1(5) . . ?
C12 O4 U2 142.8(5) . 2_656 ?
C14 O5 Gd 125.1(4) . . ?
C14 O6 U2 130.5(5) . . ?
C16 O7 Gd 122.3(5) . . ?
C16 O8 U1 145.3(5) . 2_665 ?
Gd O13 H13A 113.6 . . ?
Gd O13 H13B 123.9 . . ?
H13A O13 H13B 111.0 . . ?
C17 O14 U1 120.3(4) . . ?
C17 O15 U1 121.1(4) 2_755 . ?
C18 O16 U2 120.2(5) . . ?
C18 O17 U2 120.6(5) 2_566 . ?
U2 O18 U1 139.6(2) 1_654 . ?
U2 O18 H18 110.0 1_654 . ?
U1 O18 H18 110.3 . . ?
C1 N1 C9 109.9(5) . . ?
C1 N1 C8 108.0(6) . . ?
C9 N1 C8 109.6(5) . . ?
C1 N1 Gd 111.0(4) . . ?
C9 N1 Gd 107.6(4) . . ?
C8 N1 Gd 110.8(4) . . ?
C11 N2 C3 110.0(6) . . ?
C11 N2 C2 108.9(5) . . ?
C3 N2 C2 108.1(6) . . ?
C11 N2 Gd 105.6(4) . . ?
C3 N2 Gd 112.9(4) . . ?
C2 N2 Gd 111.4(4) . . ?
C5 N3 C13 110.5(6) . . ?
C5 N3 C4 108.6(6) . . ?
C13 N3 C4 108.7(6) . . ?
C5 N3 Gd 110.0(4) . . ?
C13 N3 Gd 107.9(4) . . ?
C4 N3 Gd 111.1(4) . . ?
C7 N4 C15 110.3(6) . . ?
C7 N4 C6 107.8(6) . . ?
C15 N4 C6 108.8(5) . . ?
C7 N4 Gd 112.1(4) . . ?
C15 N4 Gd 106.2(4) . . ?
C6 N4 Gd 111.6(4) . . ?
N1 C1 C2 112.3(6) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 111.6(6) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 112.5(6) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 110.8(6) . . ?
N3 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C6 113.1(6) . . ?
N3 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 C5 110.7(6) . . ?
N4 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 C8 112.5(6) . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C7 111.6(6) . . ?
N1 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 C10 112.3(6) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O1 C10 O2 123.3(7) . . ?
O1 C10 C9 118.5(6) . . ?
O2 C10 C9 118.0(6) . . ?
N2 C11 C12 113.2(5) . . ?
N2 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O4 C12 O3 124.1(7) . . ?
O4 C12 C11 118.1(6) . . ?
O3 C12 C11 117.6(6) . . ?
N3 C13 C14 112.7(6) . . ?
N3 C13 H13C 109.0 . . ?
C14 C13 H13C 109.0 . . ?
N3 C13 H13D 109.0 . . ?
C14 C13 H13D 109.0 . . ?
H13C C13 H13D 107.8 . . ?
O5 C14 O6 123.9(7) . . ?
O5 C14 C13 119.7(6) . . ?
O6 C14 C13 116.2(6) . . ?
N4 C15 C16 112.7(6) . . ?
N4 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N4 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O7 C16 O8 123.8(7) . . ?
O7 C16 C15 119.7(6) . . ?
O8 C16 C15 116.3(7) . . ?
O14 C17 O15 126.7(7) . 2_755 ?
O14 C17 C17 117.3(8) . 2_755 ?
O15 C17 C17 116.0(8) 2_755 2_755 ?
O16 C18 O17 126.2(7) . 2_566 ?
O16 C18 C18 117.5(9) . 2_566 ?
O17 C18 C18 116.3(8) 2_566 2_566 ?

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
O13 H13A O20 0.98 1.80 2.756(10) 162.3 2_665
O13 H13B O21 0.93 1.76 2.663(12) 162.3 1_556
O18 H18 O19 0.94 2.21 2.827(9) 122.5 .

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 685652'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H33 Eu N4 O21 U2'
_chemical_formula_weight         1269.50

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1894(8)
_cell_length_b                   12.3511(10)
_cell_length_c                   15.9186(16)
_cell_angle_alpha                73.824(6)
_cell_angle_beta                 83.730(5)
_cell_angle_gamma                83.882(6)
_cell_volume                     1532.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    69396
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      25.68

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    12.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_special_details           'crystal-to-detector distance 30 mm'
_diffrn_ambient_temperature      100(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  'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       
'two φ and nine ω scans with 2° steps (527 frames)'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            69396
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.68
_reflns_number_total             5773
_reflns_number_gt                4552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'

_refine_special_details          
;
Structure solved by Patterson map interpretation and subsequent
Fourier-difference synthesis. All non-hydrogen atoms were refined
with anisotropic displacement parameters. The water solvent molecules
were affected with partial occupancy parameters of 0.75 or 0.50 in
order to retain acceptable displacement parameters and to account for
too short contacts between some of them; they were refined with restraints
on displacement parameters. The H atoms bound to O13 and O18 were found
on a Fourier-difference map and all the others (except those of the
water solvent molecules, which were not found) were introduced at
calculated positions. All were treated as riding atoms with an isotropic
displacement parameter equal to 1.2 times that of the parent atom.
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)+(0.0319P)²+1.4712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         5773
_refine_ls_number_parameters     433
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.186

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
U1 U 0.86645(4) 0.23806(2) -0.122218(17) 0.02201(9) Uani 1 1 d . . .
U2 U 0.09718(4) 0.24737(2) 0.614776(17) 0.02395(9) Uani 1 1 d . . .
Eu Eu 0.46097(5) 0.23837(3) 0.23998(2) 0.02070(10) Uani 1 1 d . . .
O1 O 0.6677(6) 0.2725(4) 0.1215(3) 0.0237(12) Uani 1 1 d . . .
O2 O 0.7587(6) 0.3374(4) -0.0182(3) 0.0247(12) Uani 1 1 d . . .
O3 O 0.6610(6) 0.0977(4) 0.3164(3) 0.0242(11) Uani 1 1 d . . .
O4 O 0.8354(6) -0.0540(4) 0.3243(3) 0.0241(11) Uani 1 1 d . . .
O5 O 0.3832(6) 0.2615(4) 0.3825(3) 0.0259(12) Uani 1 1 d . . .
O6 O 0.3263(6) 0.1948(4) 0.5268(3) 0.0238(11) Uani 1 1 d . . .
O7 O 0.3874(7) 0.4356(4) 0.1848(3) 0.0275(12) Uani 1 1 d . . .
O8 O 0.2320(8) 0.5855(4) 0.2047(3) 0.0366(15) Uani 1 1 d . . .
O9 O 1.0676(6) 0.2831(4) -0.1312(3) 0.0281(12) Uani 1 1 d . . .
O10 O 0.6684(6) 0.1864(4) -0.1084(3) 0.0248(11) Uani 1 1 d . . .
O11 O 0.2367(7) 0.2846(4) 0.6777(3) 0.0308(13) Uani 1 1 d . . .
O12 O -0.0382(7) 0.2082(4) 0.5498(3) 0.0294(12) Uani 1 1 d . . .
O13 O 0.6640(7) 0.3509(4) 0.2748(3) 0.0314(13) Uani 1 1 d . . .
H13A H 0.6587 0.4305 0.2398 0.038 Uiso 1 1 d R . .
H13B H 0.6913 0.3439 0.3315 0.038 Uiso 1 1 d R . .
O14 O 0.9708(6) 0.0403(4) -0.1114(3) 0.0258(12) Uani 1 1 d . . .
O15 O 0.9256(6) 0.1244(4) 0.0263(3) 0.0262(12) Uani 1 1 d . . .
O16 O -0.0886(7) 0.4232(4) 0.6000(3) 0.0317(13) Uani 1 1 d . . .
O17 O 0.1631(7) 0.4050(4) 0.4851(3) 0.0350(14) Uani 1 1 d . . .
O18 O 0.9024(7) 0.2201(4) -0.2659(3) 0.0263(12) Uani 1 1 d . . .
H18 H 0.8042 0.1999 -0.2811 0.032 Uiso 1 1 d R . .
N1 N 0.3483(8) 0.2719(5) 0.0836(4) 0.0235(14) Uani 1 1 d . . .
N2 N 0.4996(7) 0.0531(4) 0.1868(4) 0.0209(13) Uani 1 1 d . . .
N3 N 0.2925(8) 0.0721(5) 0.3467(4) 0.0241(14) Uani 1 1 d . . .
N4 N 0.1379(8) 0.2935(5) 0.2437(4) 0.0270(14) Uani 1 1 d . . .
C1 C 0.3333(10) 0.1625(6) 0.0633(5) 0.0275(17) Uani 1 1 d . . .
H1A H 0.3253 0.1765 0.0008 0.033 Uiso 1 1 calc R . .
H1B H 0.2330 0.1305 0.0937 0.033 Uiso 1 1 calc R . .
C2 C 0.4789(10) 0.0783(6) 0.0905(5) 0.0262(17) Uani 1 1 d . . .
H2A H 0.4640 0.0086 0.0765 0.031 Uiso 1 1 calc R . .
H2B H 0.5784 0.1083 0.0573 0.031 Uiso 1 1 calc R . .
C3 C 0.3827(10) -0.0328(6) 0.2353(5) 0.0254(17) Uani 1 1 d . . .
H3A H 0.4257 -0.1065 0.2286 0.030 Uiso 1 1 calc R . .
H3B H 0.2776 -0.0140 0.2097 0.030 Uiso 1 1 calc R . .
C4 C 0.3558(10) -0.0389(6) 0.3325(5) 0.0274(17) Uani 1 1 d . . .
H4A H 0.2779 -0.0945 0.3609 0.033 Uiso 1 1 calc R . .
H4B H 0.4592 -0.0633 0.3592 0.033 Uiso 1 1 calc R . .
C5 C 0.1142(10) 0.0935(6) 0.3312(5) 0.0293(18) Uani 1 1 d . . .
H5A H 0.0509 0.0464 0.3803 0.035 Uiso 1 1 calc R . .
H5B H 0.0971 0.0720 0.2788 0.035 Uiso 1 1 calc R . .
C6 C 0.0517(10) 0.2155(6) 0.3202(5) 0.0276(17) Uani 1 1 d . . .
H6A H -0.0654 0.2239 0.3127 0.033 Uiso 1 1 calc R . .
H6B H 0.0663 0.2365 0.3731 0.033 Uiso 1 1 calc R . .
C7 C 0.0686(9) 0.2910(6) 0.1617(5) 0.0289(18) Uani 1 1 d . . .
H7A H -0.0365 0.3357 0.1568 0.035 Uiso 1 1 calc R . .
H7B H 0.0488 0.2137 0.1653 0.035 Uiso 1 1 calc R . .
C8 C 0.1812(9) 0.3361(6) 0.0806(5) 0.0294(18) Uani 1 1 d . . .
H8A H 0.1307 0.3315 0.0294 0.035 Uiso 1 1 calc R . .
H8B H 0.1942 0.4152 0.0744 0.035 Uiso 1 1 calc R . .
C9 C 0.4656(9) 0.3396(6) 0.0177(5) 0.0267(17) Uani 1 1 d . . .
H9A H 0.4342 0.4193 0.0112 0.032 Uiso 1 1 calc R . .
H9B H 0.4588 0.3249 -0.0386 0.032 Uiso 1 1 calc R . .
C10 C 0.6443(10) 0.3132(5) 0.0424(5) 0.0252(17) Uani 1 1 d . . .
C11 C 0.6710(9) 0.0042(6) 0.2026(5) 0.0254(17) Uani 1 1 d . . .
H11A H 0.7455 0.0419 0.1542 0.031 Uiso 1 1 calc R . .
H11B H 0.6790 -0.0753 0.2043 0.031 Uiso 1 1 calc R . .
C12 C 0.7241(9) 0.0160(6) 0.2877(5) 0.0256(17) Uani 1 1 d . . .
C13 C 0.3122(10) 0.0702(6) 0.4388(4) 0.0238(16) Uani 1 1 d . . .
H13C H 0.4041 0.0167 0.4598 0.029 Uiso 1 1 calc R . .
H13D H 0.2137 0.0439 0.4752 0.029 Uiso 1 1 calc R . .
C14 C 0.3417(9) 0.1846(6) 0.4487(5) 0.0243(17) Uani 1 1 d . . .
C15 C 0.1158(10) 0.4105(6) 0.2542(5) 0.0283(18) Uani 1 1 d . . .
H15A H 0.1061 0.4065 0.3163 0.034 Uiso 1 1 calc R . .
H15B H 0.0139 0.4475 0.2303 0.034 Uiso 1 1 calc R . .
C16 C 0.2553(10) 0.4801(6) 0.2095(5) 0.0268(18) Uani 1 1 d . . .
C17 C 1.0141(9) -0.0244(6) -0.0402(5) 0.0236(17) Uani 1 1 d . . .
C18 C -0.0733(11) 0.5046(6) 0.5335(5) 0.035(2) Uani 1 1 d . . .
O19 O 0.6003(9) 0.3262(6) -0.3319(5) 0.040(2) Uani 0.75 1 d PU . .
O20 O 0.3559(11) 0.4169(6) -0.2082(5) 0.048(2) Uani 0.75 1 d P . .
O21 O 0.7730(16) 0.3697(10) -0.5797(7) 0.046(3) Uani 0.50 1 d P . .
O22 O 0.5904(16) 0.3720(10) -0.5383(8) 0.046(3) Uani 0.50 1 d P . .
O23 O 0.4922(15) 0.4145(10) -0.4897(8) 0.046(3) Uani 0.50 1 d P . .


_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
U1 O10 1.775(5) . ?
U1 O9 1.773(5) . ?
U1 O8 2.320(5) 2_665 ?
U1 O18 2.343(5) . ?
U1 O2 2.367(4) . ?
U1 O15 2.460(5) . ?
U1 O14 2.466(4) . ?
U2 O11 1.772(5) . ?
U2 O12 1.782(5) . ?
U2 O18 2.315(5) 1_456 ?
U2 O4 2.344(4) 2_656 ?
U2 O6 2.362(5) . ?
U2 O17 2.467(5) . ?
U2 O16 2.485(5) . ?
Eu O1 2.369(5) . ?
Eu O5 2.376(5) . ?
Eu O7 2.383(5) . ?
Eu O3 2.415(5) . ?
Eu O13 2.475(5) . ?
Eu N2 2.631(5) . ?
Eu N1 2.658(6) . ?
Eu N4 2.659(6) . ?
Eu N3 2.675(6) . ?
O1 C10 1.247(8) . ?
O2 C10 1.265(9) . ?
O3 C12 1.259(8) . ?
O4 C12 1.259(8) . ?
O4 U2 2.344(4) 2_656 ?
O5 C14 1.250(8) . ?
O6 C14 1.274(8) . ?
O7 C16 1.236(9) . ?
O8 C16 1.278(8) . ?
O8 U1 2.320(5) 2_665 ?
O13 H13A 0.9848 . ?
O13 H13B 0.9332 . ?
O14 C17 1.253(8) . ?
O15 C17 1.249(8) 2_755 ?
O16 C18 1.246(9) . ?
O17 C18 1.250(9) 2_566 ?
O18 U2 2.315(5) 1_654 ?
O18 H18 0.9411 . ?
N1 C9 1.479(9) . ?
N1 C1 1.495(9) . ?
N1 C8 1.505(9) . ?
N2 C11 1.487(9) . ?
N2 C3 1.496(9) . ?
N2 C2 1.501(8) . ?
N3 C4 1.483(9) . ?
N3 C13 1.485(9) . ?
N3 C5 1.491(9) . ?
N4 C7 1.488(9) . ?
N4 C6 1.488(9) . ?
N4 C15 1.490(9) . ?
C1 C2 1.512(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.521(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.507(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.509(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.534(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.516(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.512(10) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C15 C16 1.497(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 O15 1.249(8) 2_755 ?
C17 C17 1.547(14) 2_755 ?
C18 O17 1.250(9) 2_566 ?
C18 C18 1.534(15) 2_566 ?

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
O10 U1 O9 176.8(2) . . ?
O10 U1 O8 91.6(2) . 2_665 ?
O9 U1 O8 91.5(2) . 2_665 ?
O10 U1 O18 90.2(2) . . ?
O9 U1 O18 91.3(2) . . ?
O8 U1 O18 77.01(17) 2_665 . ?
O10 U1 O2 85.52(19) . . ?
O9 U1 O2 94.5(2) . . ?
O8 U1 O2 74.84(17) 2_665 . ?
O18 U1 O2 151.38(16) . . ?
O10 U1 O15 91.0(2) . . ?
O9 U1 O15 86.0(2) . . ?
O8 U1 O15 144.56(17) 2_665 . ?
O18 U1 O15 138.32(15) . . ?
O2 U1 O15 70.15(15) . . ?
O10 U1 O14 84.97(19) . . ?
O9 U1 O14 92.8(2) . . ?
O8 U1 O14 150.27(17) 2_665 . ?
O18 U1 O14 73.49(15) . . ?
O2 U1 O14 133.99(16) . . ?
O15 U1 O14 65.13(15) . . ?
O11 U2 O12 178.3(2) . . ?
O11 U2 O18 89.8(2) . 1_456 ?
O12 U2 O18 91.7(2) . 1_456 ?
O11 U2 O4 91.7(2) . 2_656 ?
O12 U2 O4 87.6(2) . 2_656 ?
O18 U2 O4 82.13(16) 1_456 2_656 ?
O11 U2 O6 88.3(2) . . ?
O12 U2 O6 90.0(2) . . ?
O18 U2 O6 155.35(16) 1_456 . ?
O4 U2 O6 73.38(16) 2_656 . ?
O11 U2 O17 92.8(2) . . ?
O12 U2 O17 86.8(2) . . ?
O18 U2 O17 135.78(16) 1_456 . ?
O4 U2 O17 141.80(16) 2_656 . ?
O6 U2 O17 68.87(16) . . ?
O11 U2 O16 95.3(2) . . ?
O12 U2 O16 86.0(2) . . ?
O18 U2 O16 71.45(16) 1_456 . ?
O4 U2 O16 152.60(17) 2_656 . ?
O6 U2 O16 133.19(16) . . ?
O17 U2 O16 64.35(17) . . ?
O1 Eu O5 143.89(18) . . ?
O1 Eu O7 83.34(16) . . ?
O5 Eu O7 87.09(17) . . ?
O1 Eu O3 85.49(16) . . ?
O5 Eu O3 82.92(16) . . ?
O7 Eu O3 145.40(18) . . ?
O1 Eu O13 72.36(17) . . ?
O5 Eu O13 71.68(17) . . ?
O7 Eu O13 69.35(18) . . ?
O3 Eu O13 76.06(17) . . ?
O1 Eu N2 74.64(17) . . ?
O5 Eu N2 129.68(16) . . ?
O7 Eu N2 139.71(17) . . ?
O3 Eu N2 66.52(17) . . ?
O13 Eu N2 131.31(18) . . ?
O1 Eu N1 66.01(18) . . ?
O5 Eu N1 142.22(18) . . ?
O7 Eu N1 72.12(17) . . ?
O3 Eu N1 131.31(16) . . ?
O13 Eu N1 125.38(18) . . ?
N2 Eu N1 68.20(17) . . ?
O1 Eu N4 130.52(17) . . ?
O5 Eu N4 74.75(18) . . ?
O7 Eu N4 65.83(18) . . ?
O3 Eu N4 140.78(18) . . ?
O13 Eu N4 124.34(17) . . ?
N2 Eu N4 104.31(19) . . ?
N1 Eu N4 68.05(18) . . ?
O1 Eu N3 141.55(16) . . ?
O5 Eu N3 65.63(17) . . ?
O7 Eu N3 131.37(17) . . ?
O3 Eu N3 73.13(18) . . ?
O13 Eu N3 129.46(18) . . ?
N2 Eu N3 67.64(17) . . ?
N1 Eu N3 105.02(19) . . ?
N4 Eu N3 68.40(18) . . ?
C10 O1 Eu 126.1(5) . . ?
C10 O2 U1 129.2(4) . . ?
C12 O3 Eu 122.6(5) . . ?
C12 O4 U2 143.1(5) . 2_656 ?
C14 O5 Eu 125.3(4) . . ?
C14 O6 U2 132.3(5) . . ?
C16 O7 Eu 121.5(5) . . ?
C16 O8 U1 145.6(5) . 2_665 ?
Eu O13 H13A 113.9 . . ?
Eu O13 H13B 123.8 . . ?
H13A O13 H13B 111.0 . . ?
C17 O14 U1 120.9(4) . . ?
C17 O15 U1 121.4(4) 2_755 . ?
C18 O16 U2 120.6(5) . . ?
C18 O17 U2 122.2(5) 2_566 . ?
U2 O18 U1 140.0(3) 1_654 . ?
U2 O18 H18 110.0 1_654 . ?
U1 O18 H18 109.9 . . ?
C9 N1 C1 110.0(5) . . ?
C9 N1 C8 109.2(5) . . ?
C1 N1 C8 108.3(6) . . ?
C9 N1 Eu 107.4(4) . . ?
C1 N1 Eu 111.4(4) . . ?
C8 N1 Eu 110.4(4) . . ?
C11 N2 C3 108.8(5) . . ?
C11 N2 C2 108.7(5) . . ?
C3 N2 C2 108.1(6) . . ?
C11 N2 Eu 106.5(4) . . ?
C3 N2 Eu 113.1(4) . . ?
C2 N2 Eu 111.5(4) . . ?
C4 N3 C13 109.1(5) . . ?
C4 N3 C5 109.4(6) . . ?
C13 N3 C5 109.1(6) . . ?
C4 N3 Eu 110.9(4) . . ?
C13 N3 Eu 108.3(4) . . ?
C5 N3 Eu 110.0(4) . . ?
C7 N4 C6 109.3(6) . . ?
C7 N4 C15 110.0(6) . . ?
C6 N4 C15 109.6(5) . . ?
C7 N4 Eu 112.2(4) . . ?
C6 N4 Eu 110.2(4) . . ?
C15 N4 Eu 105.5(5) . . ?
N1 C1 C2 111.9(6) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 112.2(6) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 112.3(6) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 111.5(6) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 112.7(6) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 C5 112.6(6) . . ?
N4 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 C8 112.7(7) . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C7 112.4(6) . . ?
N1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C10 112.8(6) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O1 C10 O2 124.0(7) . . ?
O1 C10 C9 117.9(7) . . ?
O2 C10 C9 118.1(6) . . ?
N2 C11 C12 112.4(5) . . ?
N2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
O3 C12 O4 123.1(7) . . ?
O3 C12 C11 118.9(6) . . ?
O4 C12 C11 117.9(6) . . ?
N3 C13 C14 113.0(6) . . ?
N3 C13 H13C 109.0 . . ?
C14 C13 H13C 109.0 . . ?
N3 C13 H13D 109.0 . . ?
C14 C13 H13D 109.0 . . ?
H13C C13 H13D 107.8 . . ?
O5 C14 O6 123.9(7) . . ?
O5 C14 C13 119.8(6) . . ?
O6 C14 C13 116.3(6) . . ?
N4 C15 C16 112.8(6) . . ?
N4 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N4 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O7 C16 O8 123.1(8) . . ?
O7 C16 C15 121.2(6) . . ?
O8 C16 C15 115.6(6) . . ?
O15 C17 O14 127.6(6) 2_755 . ?
O15 C17 C17 116.1(8) 2_755 2_755 ?
O14 C17 C17 116.2(7) . 2_755 ?
O16 C18 O17 127.5(7) . 2_566 ?
O16 C18 C18 117.2(8) . 2_566 ?
O17 C18 C18 115.2(8) 2_566 2_566 ?

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
O13 H13A O20 0.98 1.80 2.761(9) 162.8 2_665
O13 H13B O21 0.93 1.75 2.648(13) 161.8 1_556
O18 H18 O19 0.94 2.22 2.838(9) 122.6 .


