Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         182

_publ_requested_journal          Chem.Commun.
_publ_contact_author_name        'Rik Van Deun'
_publ_contact_author_address     
;Chemistry Department K.U. Leuven
Celestijnenlaan 200F
B-3001 Leuven (Heverlee)
Belgium
;
_publ_contact_author_email       RIK.VANDEUN@CHEM.KULEUVEN.AC.BE

loop_
_publ_author_name
_publ_author_address
'Van Deun, Rik'
;Chemistry Department K.U. Leuven
Celestijnenlaan 200F
B-3001 Leuven (Heverlee)
Belgium
;
'Nockemann, Peter'
;Chemistry Department K.U. Leuven
Celestijnenlaan 200F
B-3001 Leuven (Heverlee)
Belgium
;
'Fias, Pascal'
;Chemistry Department K.U. Leuven
Celestijnenlaan 200F
B-3001 Leuven (Heverlee)
Belgium
;
'Van Hecke, Kristof'
;Chemistry Department K.U. Leuven
Celestijnenlaan 200F
B-3001 Leuven (Heverlee)
Belgium
;
'Van Meervelt, Luc'
;Chemistry Department K.U. Leuven
Celestijnenlaan 200F
B-3001 Leuven (Heverlee)
Belgium
;
'Binnemans, Koen'
;Chemistry Department K.U. Leuven
Celestijnenlaan 200F
B-3001 Leuven (Heverlee)
Belgium
;
_publ_section_title              
;
Visible light sensitization of europium(III)
luminescence in a 9-hydroxyphenal-1-one complex
;

data_wg58
_database_code_depnum_ccdc_archive 'CCDC 252086'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 Eu N O8, C13 H8 O2'
_chemical_formula_sum            'C55 H38 Eu N O10'
_chemical_formula_weight         1024.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   13.6463(2)
_cell_length_b                   13.8170(2)
_cell_length_c                   14.7689(2)
_cell_angle_alpha                110.7920(10)
_cell_angle_beta                 115.3580(10)
_cell_angle_gamma                98.4080(10)
_cell_volume                     2201.02(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    10.739
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_T_max  0.200
_exptl_absorpt_process_details   Platon

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20039
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         71.60
_reflns_number_total             8110
_reflns_number_gt                7085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_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    Diamond
_computing_publication_material  Platon

_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.
;

_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^)+(0.0333P)^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         8110
_refine_ls_number_parameters     615
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_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
Eu1 Eu 0.745667(16) 0.063912(17) 0.080846(16) 0.01733(7) Uani 1 1 d . . .
C1 C 0.7914(3) -0.1196(3) -0.1066(3) 0.0222(7) Uani 1 1 d . . .
C2 C 0.8799(3) -0.1449(4) -0.1293(4) 0.0344(9) Uani 1 1 d . . .
H2 H 0.9514 -0.0894 -0.0920 0.041 Uiso 1 1 calc R . .
C3 C 0.8614(4) -0.2469(4) -0.2030(4) 0.0372(9) Uani 1 1 d . . .
H3 H 0.9210 -0.2602 -0.2147 0.045 Uiso 1 1 calc R . .
C4 C 0.7537(4) -0.3351(3) -0.2638(4) 0.0339(9) Uani 1 1 d . . .
C5 C 0.6623(3) -0.3137(3) -0.2480(3) 0.0247(7) Uani 1 1 d . . .
C6 C 0.6788(3) -0.2055(3) -0.1699(3) 0.0203(7) Uani 1 1 d . . .
C7 C 0.7367(5) -0.4420(4) -0.3373(5) 0.0508(12) Uani 1 1 d . . .
H7 H 0.7968 -0.4555 -0.3479 0.061 Uiso 1 1 calc R . .
C8 C 0.6327(5) -0.5277(4) -0.3943(5) 0.0588(14) Uani 1 1 d . . .
H8 H 0.6233 -0.5985 -0.4417 0.071 Uiso 1 1 calc R . .
C9 C 0.5425(5) -0.5074(4) -0.3805(5) 0.0512(12) Uani 1 1 d . . .
H9 H 0.4725 -0.5654 -0.4193 0.061 Uiso 1 1 calc R . .
C10 C 0.5542(4) -0.4013(3) -0.3092(4) 0.0344(9) Uani 1 1 d . . .
C11 C 0.4624(4) -0.3786(4) -0.2947(4) 0.0401(10) Uani 1 1 d . . .
H11 H 0.3911 -0.4354 -0.3352 0.048 Uiso 1 1 calc R . .
C12 C 0.4753(3) -0.2767(3) -0.2237(4) 0.0346(9) Uani 1 1 d . . .
H12 H 0.4127 -0.2649 -0.2172 0.042 Uiso 1 1 calc R . .
C13 C 0.5847(3) -0.1858(3) -0.1579(3) 0.0226(7) Uani 1 1 d . . .
C14 C 0.8333(3) 0.2928(3) 0.0562(3) 0.0271(7) Uani 1 1 d . . .
C15 C 0.9348(4) 0.3746(4) 0.0835(4) 0.0394(10) Uani 1 1 d . . .
H15 H 1.0061 0.3656 0.1137 0.047 Uiso 1 1 calc R . .
C16 C 0.9284(4) 0.4640(4) 0.0663(4) 0.0428(10) Uani 1 1 d . . .
H16 H 0.9958 0.5157 0.0868 0.051 Uiso 1 1 calc R . .
C17 C 0.8209(4) 0.4808(4) 0.0175(4) 0.0388(10) Uani 1 1 d . . .
C18 C 0.7196(4) 0.4032(3) -0.0089(3) 0.0298(8) Uani 1 1 d . . .
C19 C 0.7247(3) 0.3101(3) 0.0118(3) 0.0237(7) Uani 1 1 d . . .
C20 C 0.8138(6) 0.5714(4) -0.0031(5) 0.0542(13) Uani 1 1 d . . .
H20 H 0.8807 0.6223 0.0154 0.065 Uiso 1 1 calc R . .
C21 C 0.7094(6) 0.5870(4) -0.0505(5) 0.0642(17) Uani 1 1 d . . .
H21 H 0.7059 0.6467 -0.0654 0.077 Uiso 1 1 calc R . .
C22 C 0.6101(5) 0.5132(4) -0.0755(4) 0.0518(13) Uani 1 1 d . . .
H22 H 0.5401 0.5245 -0.1064 0.062 Uiso 1 1 calc R . .
C23 C 0.6131(4) 0.4212(4) -0.0548(3) 0.0364(9) Uani 1 1 d . . .
C24 C 0.5132(4) 0.3475(4) -0.0747(4) 0.0376(9) Uani 1 1 d . . .
H24 H 0.4433 0.3592 -0.1039 0.045 Uiso 1 1 calc R . .
C25 C 0.5168(3) 0.2611(4) -0.0526(4) 0.0345(9) Uani 1 1 d . . .
H25 H 0.4500 0.2159 -0.0650 0.041 Uiso 1 1 calc R . .
C26 C 0.6222(3) 0.2374(3) -0.0102(3) 0.0246(7) Uani 1 1 d . . .
C27 C 1.0045(3) 0.1611(3) 0.3264(3) 0.0256(7) Uani 1 1 d . . .
C28 C 1.1127(4) 0.1434(4) 0.3755(4) 0.0405(10) Uani 1 1 d . . .
H28 H 1.1251 0.0857 0.3305 0.049 Uiso 1 1 calc R . .
C29 C 1.1965(4) 0.2086(4) 0.4855(4) 0.0430(11) Uani 1 1 d . . .
H29 H 1.2656 0.1953 0.5143 0.052 Uiso 1 1 calc R . .
C30 C 1.1816(4) 0.2970(4) 0.5581(3) 0.0376(9) Uani 1 1 d . . .
C31 C 1.0752(3) 0.3148(3) 0.5147(3) 0.0276(8) Uani 1 1 d . . .
C32 C 0.9852(3) 0.2471(3) 0.3972(3) 0.0229(7) Uani 1 1 d . . .
C33 C 1.2690(4) 0.3664(5) 0.6723(4) 0.0536(13) Uani 1 1 d . . .
H33 H 1.3393 0.3551 0.7007 0.064 Uiso 1 1 calc R . .
C34 C 1.2532(5) 0.4497(6) 0.7424(4) 0.0646(17) Uani 1 1 d . . .
H34 H 1.3122 0.4950 0.8175 0.078 Uiso 1 1 calc R . .
C35 C 1.1496(5) 0.4659(5) 0.7011(4) 0.0562(14) Uani 1 1 d . . .
H35 H 1.1388 0.5220 0.7497 0.067 Uiso 1 1 calc R . .
C36 C 1.0590(4) 0.4007(4) 0.5878(3) 0.0367(9) Uani 1 1 d . . .
C37 C 0.9516(4) 0.4186(4) 0.5433(4) 0.0440(11) Uani 1 1 d . . .
H37 H 0.9396 0.4744 0.5909 0.053 Uiso 1 1 calc R . .
C38 C 0.8673(4) 0.3563(4) 0.4335(4) 0.0369(9) Uani 1 1 d . . .
H38 H 0.7989 0.3712 0.4073 0.044 Uiso 1 1 calc R . .
C39 C 0.8786(3) 0.2683(3) 0.3559(3) 0.0243(7) Uani 1 1 d . . .
C40 C 0.7399(8) 0.1807(7) 0.5534(8) 0.084(2) Uani 1 1 d . . .
C41 C 0.6812(9) 0.1327(8) 0.4336(8) 0.093(3) Uani 1 1 d . . .
H41 H 0.6927 0.1756 0.4003 0.111 Uiso 1 1 calc R . .
C42 C 0.6095(7) 0.0271(8) 0.3673(6) 0.080(2) Uani 1 1 d . . .
H42 H 0.5729 -0.0016 0.2890 0.096 Uiso 1 1 calc R . .
C43 C 0.5879(5) -0.0421(5) 0.4133(5) 0.0546(14) Uani 1 1 d . . .
C44 C 0.6459(4) 0.0031(4) 0.5325(4) 0.0424(11) Uani 1 1 d . . .
C45 C 0.7220(5) 0.1133(5) 0.6033(5) 0.0527(13) Uani 1 1 d . . .
C46 C 0.5101(5) -0.1522(6) 0.3459(5) 0.0656(16) Uani 1 1 d . . .
H46 H 0.4718 -0.1823 0.2674 0.079 Uiso 1 1 calc R . .
C47 C 0.4893(6) -0.2160(6) 0.3930(6) 0.0713(17) Uani 1 1 d . . .
H47 H 0.4373 -0.2885 0.3468 0.086 Uiso 1 1 calc R . .
C48 C 0.5458(5) -0.1723(5) 0.5089(6) 0.0615(15) Uani 1 1 d . . .
H48 H 0.5320 -0.2162 0.5405 0.074 Uiso 1 1 calc R . .
C49 C 0.6228(5) -0.0644(5) 0.5794(5) 0.0475(12) Uani 1 1 d . . .
C50 C 0.6832(6) -0.0165(6) 0.7007(5) 0.0612(15) Uani 1 1 d . . .
H50 H 0.6695 -0.0598 0.7329 0.073 Uiso 1 1 calc R . .
C51 C 0.7580(7) 0.0868(7) 0.7691(5) 0.0713(18) Uani 1 1 d . . .
H51 H 0.7964 0.1137 0.8472 0.086 Uiso 1 1 calc R . .
C52 C 0.7797(6) 0.1574(6) 0.7224(6) 0.0693(16) Uani 1 1 d . . .
C53 C 0.8293(4) -0.1286(4) 0.1596(4) 0.0436(11) Uani 1 1 d . . .
H53 H 0.8665 -0.1547 0.1211 0.052 Uiso 1 1 calc R . .
C54 C 0.8187(9) -0.0777(11) 0.3232(8) 0.119(4) Uani 1 1 d . . .
H54A H 0.8793 -0.0305 0.4007 0.179 Uiso 1 1 calc R . .
H54B H 0.7659 -0.1356 0.3191 0.179 Uiso 1 1 calc R . .
H54C H 0.7778 -0.0351 0.2934 0.179 Uiso 1 1 calc R . .
C55 C 0.9609(7) -0.1649(8) 0.3056(8) 0.105(3) Uani 1 1 d . . .
H55A H 0.9903 -0.1874 0.2560 0.157 Uiso 1 1 calc R . .
H55B H 0.9317 -0.2267 0.3140 0.157 Uiso 1 1 calc R . .
H55C H 1.0221 -0.1065 0.3784 0.157 Uiso 1 1 calc R . .
O1 O 0.8154(2) -0.0228(2) -0.0330(2) 0.0290(6) Uani 1 1 d . . .
O2 O 0.5897(2) -0.0920(2) -0.0934(2) 0.0289(6) Uani 1 1 d . . .
O3 O 0.8462(2) 0.2110(2) 0.0728(3) 0.0334(6) Uani 1 1 d . . .
O4 O 0.6170(2) 0.1511(2) 0.0039(2) 0.0287(6) Uani 1 1 d . . .
O5 O 0.9318(2) 0.0974(2) 0.2217(2) 0.0296(6) Uani 1 1 d . . .
O6 O 0.7936(2) 0.2126(2) 0.2541(2) 0.0330(6) Uani 1 1 d . . .
O7 O 0.8082(8) 0.2839(6) 0.6190(8) 0.131(3) Uani 1 1 d . . .
H52 H 0.825(10) 0.301(10) 0.720(10) 0.157 Uiso 1 1 d . . .
O8 O 0.8488(6) 0.2580(5) 0.7881(6) 0.113(2) Uani 1 1 d . . .
O9 O 0.7491(3) -0.1008(3) 0.1125(3) 0.0451(8) Uani 1 1 d . . .
O10 O 0.5940(2) 0.0198(2) 0.1214(2) 0.0255(5) Uani 1 1 d D . .
H56 H 0.561(8) 0.061(7) 0.142(9) 0.157 Uiso 1 1 d D . .
H57 H 0.544(7) -0.043(4) 0.067(6) 0.157 Uiso 1 1 d D . .
N1 N 0.8681(4) -0.1255(4) 0.2580(4) 0.0607(12) 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
Eu1 0.01527(10) 0.01823(11) 0.01778(10) 0.00836(8) 0.00816(7) 0.00560(7)
C1 0.0276(17) 0.0207(17) 0.0213(16) 0.0095(15) 0.0151(14) 0.0091(15)
C2 0.0279(18) 0.033(2) 0.041(2) 0.013(2) 0.0220(17) 0.0080(18)
C3 0.039(2) 0.040(2) 0.047(2) 0.019(2) 0.032(2) 0.022(2)
C4 0.041(2) 0.030(2) 0.037(2) 0.0146(19) 0.0233(18) 0.0179(19)
C5 0.0307(18) 0.0190(17) 0.0241(17) 0.0103(16) 0.0137(15) 0.0088(16)
C6 0.0261(16) 0.0187(17) 0.0205(16) 0.0127(15) 0.0125(13) 0.0089(15)
C7 0.061(3) 0.040(3) 0.058(3) 0.015(2) 0.039(3) 0.028(3)
C8 0.067(3) 0.029(2) 0.060(3) 0.002(2) 0.032(3) 0.019(3)
C9 0.050(3) 0.023(2) 0.054(3) 0.004(2) 0.020(2) 0.005(2)
C10 0.040(2) 0.024(2) 0.033(2) 0.0088(18) 0.0170(17) 0.0093(18)
C11 0.029(2) 0.025(2) 0.044(2) 0.007(2) 0.0123(18) -0.0024(17)
C12 0.0229(17) 0.028(2) 0.040(2) 0.0069(19) 0.0155(17) 0.0025(17)
C13 0.0229(16) 0.0229(18) 0.0187(16) 0.0096(15) 0.0086(13) 0.0070(15)
C14 0.0353(19) 0.0210(18) 0.0298(19) 0.0096(16) 0.0223(16) 0.0102(16)
C15 0.037(2) 0.036(2) 0.055(3) 0.023(2) 0.031(2) 0.0105(19)
C16 0.051(3) 0.030(2) 0.053(3) 0.018(2) 0.036(2) 0.005(2)
C17 0.062(3) 0.026(2) 0.035(2) 0.0155(19) 0.031(2) 0.011(2)
C18 0.048(2) 0.0232(19) 0.0210(17) 0.0102(16) 0.0204(17) 0.0125(18)
C19 0.0322(18) 0.0198(17) 0.0207(16) 0.0086(15) 0.0162(14) 0.0073(15)
C20 0.084(4) 0.032(2) 0.056(3) 0.028(2) 0.040(3) 0.014(3)
C21 0.107(5) 0.037(3) 0.057(3) 0.036(3) 0.038(3) 0.026(3)
C22 0.076(3) 0.041(3) 0.038(2) 0.026(2) 0.021(2) 0.027(3)
C23 0.054(2) 0.028(2) 0.0236(19) 0.0136(18) 0.0156(18) 0.018(2)
C24 0.041(2) 0.038(2) 0.029(2) 0.018(2) 0.0113(17) 0.022(2)
C25 0.0289(18) 0.037(2) 0.035(2) 0.020(2) 0.0120(16) 0.0135(18)
C26 0.0273(17) 0.0224(18) 0.0204(16) 0.0095(16) 0.0105(14) 0.0069(15)
C27 0.0225(16) 0.0278(19) 0.0234(18) 0.0111(17) 0.0108(14) 0.0068(16)
C28 0.0297(19) 0.049(3) 0.032(2) 0.010(2) 0.0121(17) 0.022(2)
C29 0.0280(19) 0.062(3) 0.033(2) 0.021(2) 0.0098(17) 0.025(2)
C30 0.033(2) 0.052(3) 0.0202(18) 0.014(2) 0.0104(16) 0.014(2)
C31 0.0265(17) 0.033(2) 0.0215(17) 0.0123(17) 0.0124(15) 0.0074(16)
C32 0.0222(16) 0.0251(18) 0.0191(16) 0.0094(15) 0.0109(13) 0.0045(15)
C33 0.037(2) 0.078(4) 0.026(2) 0.019(3) 0.0054(18) 0.018(3)
C34 0.045(3) 0.083(4) 0.019(2) 0.000(3) 0.0029(19) 0.010(3)
C35 0.052(3) 0.060(3) 0.025(2) -0.003(2) 0.016(2) 0.012(3)
C36 0.035(2) 0.043(2) 0.0222(19) 0.0064(19) 0.0155(16) 0.0076(19)
C37 0.043(2) 0.043(3) 0.033(2) 0.002(2) 0.023(2) 0.016(2)
C38 0.0311(19) 0.038(2) 0.036(2) 0.007(2) 0.0202(17) 0.0153(19)
C39 0.0250(17) 0.0206(17) 0.0242(18) 0.0075(16) 0.0138(15) 0.0052(15)
C40 0.101(5) 0.081(5) 0.124(7) 0.064(5) 0.086(5) 0.038(5)
C41 0.131(7) 0.123(7) 0.116(7) 0.095(7) 0.100(6) 0.064(6)
C42 0.099(5) 0.131(7) 0.076(4) 0.076(5) 0.068(4) 0.065(5)
C43 0.065(3) 0.085(4) 0.051(3) 0.040(3) 0.045(3) 0.049(3)
C44 0.050(2) 0.062(3) 0.046(2) 0.034(3) 0.037(2) 0.037(3)
C45 0.066(3) 0.056(3) 0.062(3) 0.032(3) 0.047(3) 0.031(3)
C46 0.062(3) 0.089(5) 0.048(3) 0.026(3) 0.031(3) 0.041(4)
C47 0.065(4) 0.064(4) 0.080(4) 0.028(4) 0.036(3) 0.029(3)
C48 0.068(3) 0.060(4) 0.079(4) 0.043(3) 0.042(3) 0.034(3)
C49 0.057(3) 0.060(3) 0.056(3) 0.039(3) 0.038(2) 0.041(3)
C50 0.077(4) 0.080(4) 0.061(3) 0.053(4) 0.042(3) 0.045(4)
C51 0.090(4) 0.091(5) 0.046(3) 0.035(4) 0.039(3) 0.044(4)
C52 0.075(4) 0.060(4) 0.068(4) 0.017(3) 0.043(3) 0.024(3)
C53 0.043(2) 0.041(3) 0.056(3) 0.027(2) 0.027(2) 0.022(2)
C54 0.124(8) 0.197(12) 0.089(6) 0.083(8) 0.076(6) 0.079(8)
C55 0.079(5) 0.130(7) 0.132(7) 0.104(7) 0.035(5) 0.061(5)
O1 0.0252(12) 0.0270(14) 0.0283(13) 0.0048(12) 0.0170(11) 0.0029(11)
O2 0.0226(11) 0.0250(14) 0.0294(13) 0.0032(12) 0.0134(10) 0.0082(11)
O3 0.0272(12) 0.0298(14) 0.0601(18) 0.0303(15) 0.0277(13) 0.0127(12)
O4 0.0228(12) 0.0267(14) 0.0402(15) 0.0227(13) 0.0135(11) 0.0085(11)
O5 0.0224(11) 0.0324(14) 0.0203(12) 0.0034(12) 0.0068(10) 0.0117(11)
O6 0.0202(12) 0.0338(15) 0.0237(13) -0.0003(12) 0.0055(10) 0.0096(12)
O7 0.166(7) 0.080(4) 0.184(8) 0.075(5) 0.115(7) 0.028(4)
O8 0.128(5) 0.067(4) 0.100(4) 0.008(3) 0.056(4) 0.009(4)
O9 0.0375(16) 0.0411(17) 0.064(2) 0.0386(18) 0.0205(15) 0.0155(15)
O10 0.0236(11) 0.0299(14) 0.0237(12) 0.0127(12) 0.0132(10) 0.0081(11)
N1 0.057(3) 0.073(3) 0.071(3) 0.055(3) 0.028(2) 0.033(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
Eu1 O5 2.333(2) . ?
Eu1 O1 2.333(3) . ?
Eu1 O3 2.350(2) . ?
Eu1 O6 2.374(3) . ?
Eu1 O4 2.389(2) . ?
Eu1 O2 2.413(3) . ?
Eu1 O10 2.443(2) . ?
Eu1 O9 2.484(3) . ?
C1 O1 1.270(5) . ?
C1 C2 1.443(5) . ?
C1 C6 1.445(5) . ?
C2 C3 1.344(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.422(6) . ?
C3 H3 0.9300 . ?
C4 C7 1.400(6) . ?
C4 C5 1.415(6) . ?
C5 C10 1.421(6) . ?
C5 C6 1.440(5) . ?
C6 C13 1.421(5) . ?
C13 O2 1.278(5) . ?
C13 C12 1.447(5) . ?
C12 C11 1.354(6) . ?
C12 H12 0.9300 . ?
C11 C10 1.418(6) . ?
C11 H11 0.9300 . ?
C10 C9 1.406(7) . ?
C9 C8 1.381(8) . ?
C9 H9 0.9300 . ?
C8 C7 1.379(8) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C14 O3 1.260(5) . ?
C14 C19 1.438(5) . ?
C14 C15 1.449(6) . ?
C15 C16 1.353(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.429(7) . ?
C16 H16 0.9300 . ?
C17 C20 1.397(6) . ?
C17 C18 1.421(6) . ?
C18 C23 1.420(6) . ?
C18 C19 1.429(5) . ?
C19 C26 1.428(5) . ?
C26 O4 1.279(5) . ?
C26 C25 1.442(5) . ?
C25 C24 1.346(6) . ?
C25 H25 0.9300 . ?
C24 C23 1.422(7) . ?
C24 H24 0.9300 . ?
C23 C22 1.410(6) . ?
C22 C21 1.383(9) . ?
C22 H22 0.9300 . ?
C21 C20 1.381(10) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C27 O5 1.270(5) . ?
C27 C32 1.421(5) . ?
C27 C28 1.443(5) . ?
C28 C29 1.352(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.419(7) . ?
C29 H29 0.9300 . ?
C30 C33 1.408(6) . ?
C30 C31 1.413(6) . ?
C31 C36 1.412(6) . ?
C31 C32 1.442(5) . ?
C32 C39 1.436(5) . ?
C39 O6 1.273(5) . ?
C39 C38 1.426(6) . ?
C38 C37 1.347(7) . ?
C38 H38 0.9300 . ?
C37 C36 1.429(6) . ?
C37 H37 0.9300 . ?
C36 C35 1.405(6) . ?
C35 C34 1.368(8) . ?
C35 H35 0.9300 . ?
C34 C33 1.365(9) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
O10 H56 0.83(12) . ?
O10 H57 0.85(7) . ?
O9 C53 1.221(6) . ?
C53 N1 1.297(7) . ?
C53 H53 0.9300 . ?
N1 C54 1.433(11) . ?
N1 C55 1.451(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C52 O8 1.280(9) . ?
C52 C45 1.414(9) . ?
C52 C51 1.443(10) . ?
C51 C50 1.329(10) . ?
C51 H51 0.9300 . ?
C50 C49 1.435(8) . ?
C50 H50 0.9300 . ?
C49 C48 1.383(9) . ?
C49 C44 1.417(7) . ?
C44 C45 1.403(8) . ?
C44 C43 1.413(7) . ?
C45 C40 1.430(9) . ?
C40 O7 1.303(11) . ?
C40 C41 1.417(13) . ?
C41 C42 1.338(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.420(9) . ?
C42 H42 0.9300 . ?
C43 C46 1.407(10) . ?
C46 C47 1.367(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(10) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
O8 H52 1.29(12) . ?
O7 H52 1.33(12) . ?

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 O1 80.62(9) . . ?
O5 Eu1 O3 82.06(10) . . ?
O1 Eu1 O3 77.05(10) . . ?
O5 Eu1 O6 70.75(9) . . ?
O1 Eu1 O6 145.59(9) . . ?
O3 Eu1 O6 80.39(11) . . ?
O5 Eu1 O4 143.81(9) . . ?
O1 Eu1 O4 113.74(10) . . ?
O3 Eu1 O4 70.19(9) . . ?
O6 Eu1 O4 81.83(10) . . ?
O5 Eu1 O2 136.79(9) . . ?
O1 Eu1 O2 69.78(9) . . ?
O3 Eu1 O2 119.10(10) . . ?
O6 Eu1 O2 144.61(9) . . ?
O4 Eu1 O2 78.51(9) . . ?
O5 Eu1 O10 114.73(9) . . ?
O1 Eu1 O10 140.05(9) . . ?
O3 Eu1 O10 138.93(9) . . ?
O6 Eu1 O10 71.67(9) . . ?
O4 Eu1 O10 76.42(9) . . ?
O2 Eu1 O10 75.25(9) . . ?
O5 Eu1 O9 70.51(10) . . ?
O1 Eu1 O9 80.12(11) . . ?
O3 Eu1 O9 146.71(10) . . ?
O6 Eu1 O9 106.77(12) . . ?
O4 Eu1 O9 142.25(9) . . ?
O2 Eu1 O9 73.88(10) . . ?
O10 Eu1 O9 72.04(10) . . ?
O1 C1 C2 118.5(3) . . ?
O1 C1 C6 123.1(3) . . ?
C2 C1 C6 118.4(3) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C7 C4 C5 119.7(4) . . ?
C7 C4 C3 121.6(4) . . ?
C5 C4 C3 118.7(4) . . ?
C4 C5 C10 119.0(4) . . ?
C4 C5 C6 120.7(3) . . ?
C10 C5 C6 120.3(4) . . ?
C13 C6 C5 119.5(3) . . ?
C13 C6 C1 122.0(3) . . ?
C5 C6 C1 118.5(3) . . ?
O2 C13 C6 124.1(3) . . ?
O2 C13 C12 117.4(3) . . ?
C6 C13 C12 118.4(3) . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C9 C10 C11 122.5(4) . . ?
C9 C10 C5 118.9(4) . . ?
C11 C10 C5 118.6(4) . . ?
C8 C9 C10 121.6(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C7 C4 121.3(5) . . ?
C8 C7 H7 119.4 . . ?
C4 C7 H7 119.4 . . ?
O3 C14 C19 124.3(3) . . ?
O3 C14 C15 117.7(4) . . ?
C19 C14 C15 118.0(3) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C20 C17 C18 120.0(5) . . ?
C20 C17 C16 121.7(5) . . ?
C18 C17 C16 118.3(4) . . ?
C17 C18 C23 118.5(4) . . ?
C17 C18 C19 121.0(4) . . ?
C23 C18 C19 120.5(4) . . ?
C26 C19 C18 119.2(3) . . ?
C26 C19 C14 121.5(3) . . ?
C18 C19 C14 119.3(3) . . ?
O4 C26 C19 124.2(3) . . ?
O4 C26 C25 117.3(3) . . ?
C19 C26 C25 118.5(3) . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C24 C23 122.0(4) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C22 C23 C18 119.5(5) . . ?
C22 C23 C24 122.0(4) . . ?
C18 C23 C24 118.5(4) . . ?
C21 C22 C23 121.1(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C20 C17 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C17 C20 H20 119.4 . . ?
O5 C27 C32 124.2(3) . . ?
O5 C27 C28 117.2(4) . . ?
C32 C27 C28 118.6(3) . . ?
C29 C28 C27 121.5(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 121.4(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C33 C30 C31 119.2(4) . . ?
C33 C30 C29 121.8(4) . . ?
C31 C30 C29 119.0(4) . . ?
C36 C31 C30 119.0(4) . . ?
C36 C31 C32 120.6(4) . . ?
C30 C31 C32 120.5(4) . . ?
C27 C32 C39 122.2(3) . . ?
C27 C32 C31 118.9(3) . . ?
C39 C32 C31 118.9(3) . . ?
O6 C39 C38 118.2(3) . . ?
O6 C39 C32 123.7(3) . . ?
C38 C39 C32 118.1(3) . . ?
C37 C38 C39 122.6(4) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C38 C37 C36 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C35 C36 C31 118.8(4) . . ?
C35 C36 C37 122.5(4) . . ?
C31 C36 C37 118.7(4) . . ?
C34 C35 C36 122.1(5) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C33 C30 121.6(5) . . ?
C34 C33 H33 119.2 . . ?
C30 C33 H33 119.2 . . ?
C1 O1 Eu1 137.7(2) . . ?
C13 O2 Eu1 133.1(2) . . ?
C26 O4 Eu1 138.6(2) . . ?
C14 O3 Eu1 140.1(2) . . ?
C39 O6 Eu1 138.9(2) . . ?
C27 O5 Eu1 140.3(2) . . ?
Eu1 O10 H56 127(8) . . ?
Eu1 O10 H57 107(7) . . ?
H56 O10 H57 110(5) . . ?
C53 O9 Eu1 131.5(3) . . ?
O9 C53 N1 126.7(5) . . ?
O9 C53 H53 116.7 . . ?
N1 C53 H53 116.7 . . ?
C53 N1 C54 117.9(6) . . ?
C53 N1 C55 123.0(6) . . ?
C54 N1 C55 119.0(7) . . ?
N1 C54 H54A 109.5 . . ?
N1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C55 H55A 109.5 . . ?
N1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C52 C45 121.2(7) . . ?
O8 C52 C51 120.3(7) . . ?
C45 C52 C51 118.5(6) . . ?
C50 C51 C52 120.2(6) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C50 C49 123.1(5) . . ?
C51 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
C48 C49 C44 120.0(5) . . ?
C48 C49 C50 122.7(5) . . ?
C44 C49 C50 117.3(5) . . ?
C45 C44 C43 121.0(5) . . ?
C45 C44 C49 120.4(5) . . ?
C43 C44 C49 118.5(5) . . ?
C44 C45 C52 120.5(5) . . ?
C44 C45 C40 119.1(6) . . ?
C52 C45 C40 120.4(7) . . ?
O7 C40 C41 122.3(7) . . ?
O7 C40 C45 119.2(8) . . ?
C41 C40 C45 118.5(7) . . ?
C42 C41 C40 121.6(6) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C43 121.7(7) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C46 C43 C44 118.9(5) . . ?
C46 C43 C42 123.1(6) . . ?
C44 C43 C42 118.0(6) . . ?
C47 C46 C43 121.6(6) . . ?
C47 C46 H46 119.2 . . ?
C43 C46 H46 119.2 . . ?
C46 C47 C48 119.6(7) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 121.4(6) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C52 O8 H52 103(6) . . ?
C40 O7 H52 103(5) . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        71.60
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         1.404
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.099