

data_mlc17

 

_audit_creation_method            SHELXL-97

_chemical_name_systematic

;

 ?

;

_chemical_name_common             ?

_chemical_melting_point           ?

_chemical_formula_moiety          
 'C19 H25 Eu N5 O8, C16 H36 N, C3 H6 O, 3.68(H2 O)'

_chemical_formula_sum

 'C38 H74.36 Eu N6 O12.68'

_chemical_formula_weight          970.23

 

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    P2(1)/c

 

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                    13.1516(5)

_cell_length_b                    13.5276(5)

_cell_length_c                    26.1946(9)

_cell_angle_alpha                 90.00

_cell_angle_beta                  90.701(2)

_cell_angle_gamma                 90.00

_cell_volume                      4659.9(3)

_cell_formula_units_Z             4

_cell_measurement_temperature     200(2)

_cell_measurement_reflns_used     9964

_cell_measurement_theta_min       2.21

_cell_measurement_theta_max       33.31

 

_exptl_crystal_description        Fragment

_exptl_crystal_colour             Colorless

_exptl_crystal_size_max           0.22

_exptl_crystal_size_mid           0.19

_exptl_crystal_size_min           0.15

_exptl_crystal_density_meas       .

_exptl_crystal_density_diffrn     1.383

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              2035

_exptl_absorpt_coefficient_mu     1.409

_exptl_absorpt_correction_type    'multi-scan'

_exptl_absorpt_correction_T_min   0.6642

_exptl_absorpt_correction_T_max   0.7478

_exptl_absorpt_process_details    'SADABS v2008/1, Bruker-AXS, Madison,WI'

 

_exptl_special_details

;

 ?

;

 

_diffrn_ambient_temperature       200(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 KAPPA APEX II'

_diffrn_measurement_method        'ω scans; 17 settings'

_diffrn_detector_area_resol_mean  ?

_diffrn_reflns_number             197040

_diffrn_reflns_av_R_equivalents   0.0446

_diffrn_reflns_av_sigmaI/netI     0.0338

_diffrn_reflns_limit_h_min        -23

_diffrn_reflns_limit_h_max        23

_diffrn_reflns_limit_k_min        -24

_diffrn_reflns_limit_k_max        23

_diffrn_reflns_limit_l_min        -46

_diffrn_reflns_limit_l_max        46

_diffrn_reflns_theta_min          1.55

_diffrn_reflns_theta_max          39.51

_reflns_number_total              27945

_reflns_number_gt                 16515

_reflns_threshold_expression      >2sigma(I)

 

_computing_data_collection        'Bruker APEX2 v2009.7-0'

_computing_cell_refinement        'Bruker SAINT-Plus v7.66A'

_computing_data_reduction         'Bruker SAINT-Plus v7.66A'

_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics     'Bruker XP v5.1'

_computing_publication_material   'Bruker XCIF 2008'

 

_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 matrix' 
_refine_ls_weighting_scheme       Sigma
_refine_ls_weighting_details      'w=1/s²(Fo²)' 
_atom_sites_solution_primary      'Direct methods'
_atom_sites_solution_secondary    'Difference Fourier map'
_atom_sites_solution_hydrogens    'Geometric positions'
_refine_ls_hydrogen_treatment     Riding 
_chemical_absolute_configuration  ?
_refine_ls_extinction_method      none

_refine_ls_extinction_coef        ?

_refine_ls_number_reflns          27945

_refine_ls_number_parameters      546

_refine_ls_number_restraints      0

_refine_ls_R_factor_all           0.0775

_refine_ls_R_factor_gt            0.0337

_refine_ls_wR_factor_ref          0.0576

_refine_ls_wR_factor_gt           0.0550

_refine_ls_goodness_of_fit_ref    1.916

_refine_ls_restrained_S_all       1.916

_refine_ls_shift/su_max           0.007

_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 0.749735(6) 0.492446(4) 0.500155(3) 0.02231(2) Uani 1 1 d . . .

O1 O 0.83181(8) 0.55030(7) 0.57742(3) 0.0298(2) Uani 1 1 d . . .

O2 O 0.86354(11) 0.66886(8) 0.63439(4) 0.0567(4) Uani 1 1 d . . .

O3 O 0.67035(8) 0.58827(7) 0.43314(3) 0.0307(2) Uani 1 1 d . . .

O4 O 0.64398(10) 0.73183(8) 0.39279(4) 0.0494(3) Uani 1 1 d . . .

O5 O 0.60662(8) 0.53176(7) 0.55076(3) 0.0296(2) Uani 1 1 d . . .

O6 O 0.53431(9) 0.53405(8) 0.62674(4) 0.0382(2) Uani 1 1 d . . .

O7 O 0.89620(8) 0.55576(7) 0.45857(3) 0.0294(2) Uani 1 1 d . . .

O8 O 0.96637(8) 0.60369(6) 0.38610(3) 0.0306(2) Uani 1 1 d . . .

N1 N 0.75177(9) 0.67607(8) 0.51252(4) 0.0262(2) Uani 1 1 d . . .

N2 N 0.70278(10) 0.35465(8) 0.56926(4) 0.0297(3) Uani 1 1 d . . .

N3 N 0.60500(10) 0.37859(8) 0.46841(4) 0.0288(3) Uani 1 1 d . . .

H3 H 0.5557 0.4210 0.4551 0.035 Uiso 1 1 calc R . .

N4 N 0.79524(9) 0.39990(8) 0.41377(4) 0.0278(2) Uani 1 1 d . . .

N5 N 0.89191(9) 0.36209(8) 0.51348(4) 0.0291(3) Uani 1 1 d . . .

H5 H 0.9419 0.3944 0.5326 0.035 Uiso 1 1 calc R . .

C1 C 0.71403(12) 0.73534(10) 0.47604(5) 0.0305(3) Uani 1 1 d . . .

C2 C 0.71416(15) 0.83647(11) 0.48181(7) 0.0471(5) Uani 1 1 d . . .

H2 H 0.6875 0.8779 0.4556 0.057 Uiso 1 1 calc R . .

C3 C 0.75358(16) 0.87678(12) 0.52613(8) 0.0537(5) Uani 1 1 d . . .

H3A H 0.7543 0.9464 0.5308 0.064 Uiso 1 1 calc R . .

C4 C 0.79218(14) 0.81522(11) 0.56386(6) 0.0412(4) Uani 1 1 d . . .

H4 H 0.8190 0.8416 0.5948 0.049 Uiso 1 1 calc R . .

C5 C 0.79077(12) 0.71482(10) 0.55535(5) 0.0287(3) Uani 1 1 d . . .

C6 C 0.67250(12) 0.68144(11) 0.42986(5) 0.0321(3) Uani 1 1 d . . .

C7 C 0.83195(12) 0.63851(11) 0.59266(5) 0.0315(3) Uani 1 1 d . . .

C8 C 0.63251(13) 0.28069(10) 0.54632(6) 0.0372(4) Uani 1 1 d . . .

H8A H 0.5966 0.2458 0.5740 0.045 Uiso 1 1 calc R . .

H8B H 0.6727 0.2311 0.5275 0.045 Uiso 1 1 calc R . .

C9 C 0.55492(12) 0.32575(10) 0.51037(6) 0.0335(3) Uani 1 1 d . . .

H9A H 0.5108 0.2730 0.4961 0.040 Uiso 1 1 calc R . .

H9B H 0.5114 0.3724 0.5294 0.040 Uiso 1 1 calc R . .

C10 C 0.63155(13) 0.31299(10) 0.42598(6) 0.0340(3) Uani 1 1 d . . .

H10A H 0.5687 0.2910 0.4081 0.041 Uiso 1 1 calc R . .

H10B H 0.6669 0.2537 0.4395 0.041 Uiso 1 1 calc R . .

C11 C 0.69929(12) 0.36559(10) 0.38885(5) 0.0332(3) Uani 1 1 d . . .

H11A H 0.7158 0.3203 0.3604 0.040 Uiso 1 1 calc R . .

H11B H 0.6626 0.4232 0.3743 0.040 Uiso 1 1 calc R . .

C12 C 0.86353(12) 0.31478(10) 0.42386(6) 0.0346(3) Uani 1 1 d . . .

H12A H 0.8991 0.2974 0.3920 0.042 Uiso 1 1 calc R . .

H12B H 0.8221 0.2571 0.4339 0.042 Uiso 1 1 calc R . .

C13 C 0.94160(12) 0.33551(10) 0.46538(6) 0.0326(3) Uani 1 1 d . . .

H13A H 0.9845 0.2762 0.4708 0.039 Uiso 1 1 calc R . .

H13B H 0.9863 0.3904 0.4546 0.039 Uiso 1 1 calc R . .

C14 C 0.86437(13) 0.27538(10) 0.54419(6) 0.0374(4) Uani 1 1 d . . .

H14A H 0.9268 0.2437 0.5579 0.045 Uiso 1 1 calc R . .

H14B H 0.8282 0.2267 0.5224 0.045 Uiso 1 1 calc R . .

C15 C 0.79725(13) 0.30559(11) 0.58764(6) 0.0361(4) Uani 1 1 d . . .

H15A H 0.7792 0.2463 0.6078 0.043 Uiso 1 1 calc R . .

H15B H 0.8352 0.3513 0.6104 0.043 Uiso 1 1 calc R . .

C16 C 0.65426(13) 0.40778(10) 0.61171(5) 0.0336(3) Uani 1 1 d . . .

H16A H 0.7078 0.4296 0.6361 0.040 Uiso 1 1 calc R . .

H16B H 0.6093 0.3613 0.6299 0.040 Uiso 1 1 calc R . .

C17 C 0.59202(12) 0.49750(9) 0.59527(5) 0.0281(3) Uani 1 1 d . . .

C18 C 0.84567(12) 0.47396(11) 0.38134(5) 0.0324(3) Uani 1 1 d . . .

H18A H 0.7931 0.5091 0.3610 0.039 Uiso 1 1 calc R . .

H18B H 0.8906 0.4391 0.3572 0.039 Uiso 1 1 calc R . .

C19 C 0.90877(11) 0.55022(10) 0.41078(5) 0.0264(3) Uani 1 1 d . . .

N6 N 0.13728(10) 0.21736(8) 0.71996(4) 0.0322(3) Uani 1 1 d . . .

C20 C 0.16892(13) 0.32531(10) 0.72055(5) 0.0352(4) Uani 1 1 d . . .

H20A H 0.2325 0.3321 0.7010 0.042 Uiso 1 1 calc R . .

H20B H 0.1158 0.3644 0.7026 0.042 Uiso 1 1 calc R . .

C21 C 0.18589(16) 0.36930(11) 0.77312(6) 0.0468(5) Uani 1 1 d . . .

H21A H 0.2426 0.3343 0.7906 0.056 Uiso 1 1 calc R . .

H21B H 0.1239 0.3603 0.7937 0.056 Uiso 1 1 calc R . .

C22 C 0.21051(17) 0.47784(12) 0.76942(7) 0.0510(5) Uani 1 1 d . . .

H22A H 0.1525 0.5126 0.7530 0.061 Uiso 1 1 calc R . .

H22B H 0.2705 0.4865 0.7474 0.061 Uiso 1 1 calc R . .

C23 C 0.23233(19) 0.52446(15) 0.82104(8) 0.0666(6) Uani 1 1 d . . .

H23A H 0.1720 0.5189 0.8425 0.100 Uiso 1 1 calc R . .

H23B H 0.2495 0.5944 0.8164 0.100 Uiso 1 1 calc R . .

H23C H 0.2896 0.4902 0.8376 0.100 Uiso 1 1 calc R . .

C24 C 0.21975(13) 0.15373(11) 0.74588(6) 0.0383(4) Uani 1 1 d . . .

H24A H 0.2210 0.1693 0.7828 0.046 Uiso 1 1 calc R . .

H24B H 0.2002 0.0834 0.7423 0.046 Uiso 1 1 calc R . .

C25 C 0.32514(14) 0.16628(13) 0.72578(7) 0.0458(4) Uani 1 1 d . . .

H25A H 0.3495 0.2340 0.7334 0.055 Uiso 1 1 calc R . .

H25B H 0.3239 0.1578 0.6882 0.055 Uiso 1 1 calc R . .

C26 C 0.39767(16) 0.09159(17) 0.74955(9) 0.0746(7) Uani 1 1 d . . .

H26A H 0.3797 0.0246 0.7373 0.090 Uiso 1 1 calc R . .

H26B H 0.3902 0.0925 0.7871 0.090 Uiso 1 1 calc R . .

C27 C 0.50746(18) 0.1135(2) 0.73643(12) 0.0943(9) Uani 1 1 d . . .

H27A H 0.5141 0.1181 0.6993 0.141 Uiso 1 1 calc R . .

H27B H 0.5511 0.0602 0.7494 0.141 Uiso 1 1 calc R . .

H27C H 0.5281 0.1763 0.7521 0.141 Uiso 1 1 calc R . .

C28 C 0.12391(13) 0.18882(10) 0.66429(5) 0.0351(3) Uani 1 1 d . . .

H28A H 0.1887 0.2015 0.6466 0.042 Uiso 1 1 calc R . .

H28B H 0.0717 0.2325 0.6487 0.042 Uiso 1 1 calc R . .

C29 C 0.09291(16) 0.08178(12) 0.65463(7) 0.0510(5) Uani 1 1 d . . .

H29A H 0.1480 0.0374 0.6667 0.061 Uiso 1 1 calc R . .

H29B H 0.0313 0.0666 0.6745 0.061 Uiso 1 1 calc R . .

C30 C 0.07191(19) 0.06223(13) 0.59955(8) 0.0639(6) Uani 1 1 d . . .

H30A H 0.0140 0.1042 0.5885 0.077 Uiso 1 1 calc R . .

H30B H 0.1320 0.0831 0.5798 0.077 Uiso 1 1 calc R . .

C31 C 0.0479(2) -0.04269(19) 0.58607(11) 0.0975(9) Uani 1 1 d . . .

H31A H 0.1101 -0.0824 0.5881 0.146 Uiso 1 1 calc R . .

H31B H 0.0198 -0.0455 0.5513 0.146 Uiso 1 1 calc R . .

H31C H -0.0021 -0.0689 0.6100 0.146 Uiso 1 1 calc R . .

C32 C 0.04010(12) 0.20171(11) 0.74910(6) 0.0359(3) Uani 1 1 d . . .

H32A H 0.0524 0.2212 0.7851 0.043 Uiso 1 1 calc R . .

H32B H 0.0242 0.1302 0.7489 0.043 Uiso 1 1 calc R . .

C33 C -0.05221(13) 0.25715(12) 0.72941(6) 0.0440(4) Uani 1 1 d . . .

H33A H -0.0333 0.3267 0.7226 0.053 Uiso 1 1 calc R . .

H33B H -0.0755 0.2273 0.6968 0.053 Uiso 1 1 calc R . .

C34 C -0.13729(14) 0.25456(13) 0.76700(7) 0.0468(4) Uani 1 1 d . . .

H34A H -0.1135 0.2853 0.7993 0.056 Uiso 1 1 calc R . .

H34B H -0.1540 0.1847 0.7744 0.056 Uiso 1 1 calc R . .

C35 C -0.23314(16) 0.30681(16) 0.74925(8) 0.0663(6) Uani 1 1 d . . .

H35A H -0.2175 0.3760 0.7416 0.099 Uiso 1 1 calc R . .

H35B H -0.2840 0.3039 0.7762 0.099 Uiso 1 1 calc R . .

H35C H -0.2599 0.2743 0.7185 0.099 Uiso 1 1 calc R . .

O41 O 0.07329(11) 0.50449(7) 0.30998(4) 0.0479(3) Uani 1 1 d . . .

H41A H 0.0437 0.5361 0.3285 0.058 Uiso 1 1 d R . .

H41B H 0.0907 0.4602 0.3244 0.058 Uiso 1 1 d R . .

O42 O 0.42240(11) 0.39832(9) 0.68725(4) 0.0640(4) Uani 1 1 d . . .

H42A H 0.4549 0.4406 0.6762 0.077 Uiso 1 1 d R . .

H42B H 0.3998 0.3660 0.6640 0.077 Uiso 1 1 d R . .

O43 O 0.3931(2) 0.23110(16) 0.85425(9) 0.1412(8) Uani 1 1 d . . .

H43A H 0.4048 0.2070 0.8721 0.169 Uiso 1 1 d R . .

H43B H 0.3211 0.2249 0.8528 0.169 Uiso 1 1 d R . .

O44 O 0.5079(3) 0.8661(2) 0.71007(11) 0.1255(14) Uani 0.687(3) 1 d P A 1

H44A H 0.5285 0.8768 0.7395 0.151 Uiso 0.687(3) 1 d PR A 1

H44B H 0.5457 0.8301 0.6942 0.151 Uiso 0.687(3) 1 d PR A 1

O51 O 0.3577(2) 0.92928(14) 0.53628(8) 0.0967(11) Uani 0.687(3) 1 d PG A 1

C51 C 0.3473(3) 0.9448(3) 0.62264(8) 0.112(2) Uani 0.687(3) 1 d PG A 1

H51A H 0.2782 0.9193 0.6155 0.167 Uiso 0.687(3) 1 d PG A 1

H51B H 0.3425 1.0114 0.6375 0.167 Uiso 0.687(3) 1 d PG A 1

H51C H 0.3826 0.9005 0.6468 0.167 Uiso 0.687(3) 1 d PG A 1

C52 C 0.40465(17) 0.94953(12) 0.57528(8) 0.0701(13) Uani 0.687(3) 1 d PG A 1

C53 C 0.5149(2) 0.9716(4) 0.57681(15) 0.172(4) Uani 0.687(3) 1 d PG A 1

H53A H 0.5366 0.9955 0.5432 0.259 Uiso 0.687(3) 1 d PG A 1

H53B H 0.5532 0.9113 0.5857 0.259 Uiso 0.687(3) 1 d PG A 1

H53C H 0.5286 1.0229 0.6026 0.259 Uiso 0.687(3) 1 d PG A 1

O61 O 0.3595(2) 0.9410(2) 0.60189(8) 0.289(12) Uani 0.313(3) 1 d PG A 4

C61 C 0.4986(4) 0.8804(3) 0.64709(14) 0.184(7) Uani 0.313(3) 1 d PG A 4

H61A H 0.4498 0.8479 0.6699 0.276 Uiso 0.313(3) 1 d PG A 4

H61B H 0.5492 0.9173 0.6675 0.276 Uiso 0.313(3) 1 d PG A 4

H61C H 0.5337 0.8302 0.6265 0.276 Uiso 0.313(3) 1 d PG A 4

C62 C 0.4456(2) 0.9461(2) 0.61453(9) 0.199(11) Uani 0.313(3) 1 d PG A 4

C63 C 0.5036(3) 1.0280(4) 0.58469(17) 0.173(9) Uani 0.313(3) 1 d PG A 4

H63A H 0.5055 1.0104 0.5483 0.259 Uiso 0.313(3) 1 d PG A 4

H63B H 0.5738 1.0336 0.5981 0.259 Uiso 0.313(3) 1 d PG A 4

H63C H 0.4681 1.0915 0.5888 0.259 Uiso 0.313(3) 1 d PG A 4

 


 

_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 2.3757(11) . yes

Eu1 O7 2.3837(10) . yes

Eu1 O3 2.4098(8) . yes

Eu1 O1 2.4126(8) . yes

Eu1 N1 2.5051(10) . yes

Eu1 N3 2.5785(11) . yes

Eu1 N5 2.5907(11) . yes

Eu1 N4 2.6606(11) . yes

Eu1 N2 2.6758(11) . yes

O1 C7 1.2582(16) . ?

O2 C7 1.2348(15) . ?

O3 C6 1.2636(16) . ?

O4 C6 1.2407(15) . ?

O5 C17 1.2715(16) . ?

O6 C17 1.2309(18) . ?

O7 C19 1.2668(16) . ?

O8 C19 1.2358(17) . ?

N1 C5 1.3351(16) . ?

N1 C1 1.3381(16) . ?

N2 C16 1.4759(19) . ?

N2 C8 1.4840(18) . ?

N2 C15 1.4837(18) . ?

N3 C10 1.4676(19) . ?

N3 C9 1.473(2) . ?

N4 C18 1.4762(19) . ?

N4 C12 1.4820(18) . ?

N4 C11 1.4880(17) . ?

N5 C14 1.4700(19) . ?

N5 C13 1.471(2) . ?

C1 C2 1.376(2) . ?

C1 C6 1.509(2) . ?

C2 C3 1.378(2) . ?

C3 C4 1.384(2) . ?

C4 C5 1.3764(19) . ?

C5 C7 1.5171(19) . ?

C8 C9 1.5087(19) . ?

C10 C11 1.506(2) . ?

C12 C13 1.5126(19) . ?

C14 C15 1.506(2) . ?

C16 C17 1.5231(19) . ?

C18 C19 1.5271(19) . ?

N6 C28 1.5164(18) . ?

N6 C20 1.5185(17) . ?

N6 C32 1.512(2) . ?

N6 C24 1.5363(18) . ?

C20 C21 1.514(2) . ?

C21 C22 1.507(2) . ?

C22 C23 1.516(3) . ?

C24 C25 1.498(2) . ?

C25 C26 1.518(2) . ?

C26 C27 1.517(3) . ?

C28 C29 1.525(2) . ?

C29 C30 1.489(2) . ?

C30 C31 1.496(3) . ?

C32 C33 1.512(2) . ?

C33 C34 1.500(3) . ?

C34 C35 1.513(3) . ?

O51 C52 1.2187 . ?

C51 C52 1.4609 . ?

C52 C53 1.4807 . ?

O61 C62 1.1779 . ?

C61 C62 1.4098 . ?

C62 C63 1.5596 . ?

 

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 O7 145.56(3) . . yes

O5 Eu1 O3 86.96(3) . . yes

O7 Eu1 O3 79.58(3) . . yes

O5 Eu1 O1 78.97(3) . . yes

O7 Eu1 O1 84.90(3) . . yes

O3 Eu1 O1 128.47(3) . . yes

O5 Eu1 N1 73.33(4) . . yes

O7 Eu1 N1 72.26(4) . . yes

O3 Eu1 N1 64.19(3) . . yes

O1 Eu1 N1 64.27(3) . . yes

O5 Eu1 N3 74.15(4) . . yes

O7 Eu1 N3 131.66(3) . . yes

O3 Eu1 N3 76.99(3) . . yes

O1 Eu1 N3 141.75(4) . . yes

N1 Eu1 N3 129.84(4) . . yes

O5 Eu1 N5 130.74(3) . . yes

O7 Eu1 N5 73.75(4) . . yes

O3 Eu1 N5 140.34(4) . . yes

O1 Eu1 N5 78.05(3) . . yes

N1 Eu1 N5 130.62(4) . . yes

N3 Eu1 N5 99.53(4) . . yes

O5 Eu1 N4 140.17(3) . . yes

O7 Eu1 N4 65.73(3) . . yes

O3 Eu1 N4 74.54(3) . . yes

O1 Eu1 N4 139.74(4) . . yes

N1 Eu1 N4 125.05(3) . . yes

N3 Eu1 N4 67.51(4) . . yes

N5 Eu1 N4 67.97(3) . . yes

O5 Eu1 N2 65.64(3) . . yes

O7 Eu1 N2 138.93(3) . . yes

O3 Eu1 N2 140.00(4) . . yes

O1 Eu1 N2 76.30(3) . . yes

N1 Eu1 N2 127.27(4) . . yes

N3 Eu1 N2 68.07(3) . . yes

N5 Eu1 N2 66.85(4) . . yes

N4 Eu1 N2 107.68(4) . . yes

C7 O1 Eu1 124.94(8) . . ?

C6 O3 Eu1 125.18(8) . . ?

C17 O5 Eu1 124.03(9) . . ?

C19 O7 Eu1 123.11(9) . . ?

C5 N1 C1 120.01(11) . . ?

C5 N1 Eu1 120.09(8) . . ?

C1 N1 Eu1 119.90(8) . . ?

C16 N2 C8 111.13(13) . . ?

C16 N2 C15 109.96(10) . . ?

C8 N2 C15 110.17(11) . . ?

C16 N2 Eu1 106.02(8) . . ?

C8 N2 Eu1 110.09(8) . . ?

C15 N2 Eu1 109.38(9) . . ?

C10 N3 C9 112.60(11) . . ?

C10 N3 Eu1 115.08(9) . . ?

C9 N3 Eu1 112.59(8) . . ?

C18 N4 C12 110.76(13) . . ?

C18 N4 C11 110.10(10) . . ?

C12 N4 C11 110.16(10) . . ?

C18 N4 Eu1 106.11(8) . . ?

C12 N4 Eu1 110.86(8) . . ?

C11 N4 Eu1 108.76(9) . . ?

C14 N5 C13 112.86(11) . . ?

C14 N5 Eu1 115.76(9) . . ?

C13 N5 Eu1 112.23(8) . . ?

N1 C1 C2 121.13(13) . . ?

N1 C1 C6 114.23(11) . . ?

C2 C1 C6 124.64(12) . . ?

C1 C2 C3 119.07(14) . . ?

C2 C3 C4 119.63(14) . . ?

C5 C4 C3 118.29(14) . . ?

N1 C5 C4 121.86(12) . . ?

N1 C5 C7 113.87(11) . . ?

C4 C5 C7 124.27(12) . . ?

O4 C6 O3 126.46(13) . . ?

O4 C6 C1 117.70(12) . . ?

O3 C6 C1 115.83(11) . . ?

O2 C7 O1 126.53(13) . . ?

O2 C7 C5 117.24(12) . . ?

O1 C7 C5 116.22(11) . . ?

N2 C8 C9 113.17(11) . . ?

N3 C9 C8 110.89(13) . . ?

N3 C10 C11 110.58(11) . . ?

N4 C11 C10 111.67(11) . . ?

N4 C12 C13 112.87(11) . . ?

N5 C13 C12 110.88(13) . . ?

N5 C14 C15 110.35(12) . . ?

N2 C15 C14 111.86(11) . . ?

N2 C16 C17 114.26(11) . . ?

O6 C17 O5 124.67(13) . . ?

O6 C17 C16 117.67(12) . . ?

O5 C17 C16 117.59(13) . . ?

N4 C18 C19 114.39(11) . . ?

O8 C19 O7 124.80(13) . . ?

O8 C19 C18 117.64(12) . . ?

O7 C19 C18 117.54(13) . . ?

C28 N6 C20 106.45(10) . . ?

C28 N6 C32 111.17(11) . . ?

C20 N6 C32 111.27(12) . . ?

C28 N6 C24 110.81(12) . . ?

C20 N6 C24 110.02(11) . . ?

C32 N6 C24 107.16(10) . . ?

C21 C20 N6 115.13(11) . . ?

C20 C21 C22 110.72(13) . . ?

C21 C22 C23 112.73(15) . . ?

C25 C24 N6 115.61(12) . . ?

C24 C25 C26 111.09(14) . . ?

C25 C26 C27 111.85(17) . . ?

N6 C28 C29 115.41(12) . . ?

C30 C29 C28 112.05(14) . . ?

C31 C30 C29 115.69(18) . . ?

N6 C32 C33 116.01(12) . . ?

C34 C33 C32 111.51(13) . . ?

C33 C34 C35 114.37(14) . . ?

O51 C52 C51 116.1 . . ?

O51 C52 C53 123.7 . . ?

C51 C52 C53 120.1 . . ?

O61 C62 C61 126.8 . . ?

O61 C62 C63 112.0 . . ?

C61 C62 C63 120.7 . . ?

 

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

N3 H3 O5  0.93 2.23 3.0715(15) 149.9 3_666

N3 H3 O6  0.93 2.51 3.2945(15) 142.0 3_666

N5 H5 O7  0.93 2.24 3.0801(15) 149.4 3_766

N5 H5 O8  0.93 2.44 3.2385(14) 144.6 3_766

O41 H41A O8  0.76 2.05 2.7967(15) 171.2 1_455

O41 H41B O2  0.74 2.14 2.8780(14) 178.4 3_666

O42 H42A O6  0.77 2.10 2.8472(17) 163.6 .

O42 H42B O4  0.80 2.07 2.8658(16) 172.1 3_666

O43 H43A O6  0.59 2.47 2.873(2) 127.9 2_646

O43 H43B O2  0.95 2.57 3.495(3) 164.4 2_646

O44 H44A O42  0.83 2.04 2.864(3) 178.0 2_656

O44 H44B O43  0.81 2.02 2.815(4) 165.6 2_656

 

_diffrn_measured_fraction_theta_max    0.997

_diffrn_reflns_theta_full              39.51

_diffrn_measured_fraction_theta_full   0.997

_refine_diff_density_max    1.688

_refine_diff_density_min   -2.002

_refine_diff_density_rms    0.084

