

data_mlc19

 

_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 H7 O, 2.50(H2 O)'

_chemical_formula_sum

 'C38 H72.01 Eu N6 O11.51'

_chemical_formula_weight          949.07

 

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                    13.3306(9)

_cell_length_b                    13.4557(9)

_cell_length_c                    26.3443(17)

_cell_angle_alpha                 90.00

_cell_angle_beta                  90.450(3)

_cell_angle_gamma                 90.00

_cell_volume                      4725.3(5)

_cell_formula_units_Z             4

_cell_measurement_temperature     300(2)

_cell_measurement_reflns_used     9548

_cell_measurement_theta_min       2.18

_cell_measurement_theta_max       27.72

 

_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     1.334

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              1988

_exptl_absorpt_coefficient_mu     1.386

_exptl_absorpt_correction_type    'multi-scan'

_exptl_absorpt_correction_T_min   0.6515

_exptl_absorpt_correction_T_max   0.7477

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

 

_exptl_special_details

;

 ?

;

 

_diffrn_ambient_temperature       300(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; 19 settings'

_diffrn_detector_area_resol_mean  ?

_diffrn_reflns_number             220185

_diffrn_reflns_av_R_equivalents   0.0620

_diffrn_reflns_av_sigmaI/netI     0.0480

_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        47

_diffrn_reflns_theta_min          1.53

_diffrn_reflns_theta_max          39.59

_reflns_number_total              28102

_reflns_number_gt                 11411

_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          28102

_refine_ls_number_parameters      482

_refine_ls_number_restraints      0

_refine_ls_R_factor_all           0.1399

_refine_ls_R_factor_gt            0.0469

_refine_ls_wR_factor_ref          0.0679

_refine_ls_wR_factor_gt           0.0623

_refine_ls_goodness_of_fit_ref    1.682

_refine_ls_restrained_S_all       1.682

_refine_ls_shift/su_max           0.014

_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 0.749969(8) 0.497809(10) 0.501647(3) 0.03969(3) Uani 1 1 d . . .

O1 O 0.83334(11) 0.55666(11) 0.57719(4) 0.0506(4) Uani 1 1 d . . .

O2 O 0.87171(14) 0.67731(12) 0.63214(5) 0.0788(5) Uani 1 1 d . . .

O3 O 0.67167(11) 0.59315(11) 0.43529(4) 0.0514(4) Uani 1 1 d . . .

O4 O 0.64368(14) 0.73705(13) 0.39501(6) 0.0812(5) Uani 1 1 d . . .

O5 O 0.60853(11) 0.53910(10) 0.55117(5) 0.0510(3) Uani 1 1 d . . .

O6 O 0.52979(13) 0.53859(12) 0.62462(5) 0.0665(4) Uani 1 1 d . . .

O7 O 0.89454(10) 0.55881(10) 0.45905(4) 0.0488(3) Uani 1 1 d . . .

O8 O 0.96410(11) 0.60220(10) 0.38606(5) 0.0534(3) Uani 1 1 d . . .

N1 N 0.75327(12) 0.68288(12) 0.51299(5) 0.0443(4) Uani 1 1 d . . .

N2 N 0.70345(13) 0.36147(13) 0.57137(6) 0.0526(4) Uani 1 1 d . . .

N3 N 0.60679(13) 0.38145(12) 0.47129(6) 0.0515(4) Uani 1 1 d . . .

H3 H 0.5591 0.4227 0.4582 0.062 Uiso 1 1 calc R . .

N4 N 0.79408(13) 0.40021(13) 0.41662(5) 0.0493(4) Uani 1 1 d . . .

N5 N 0.89046(13) 0.36577(12) 0.51561(6) 0.0512(4) Uani 1 1 d . . .

H5 H 0.9392 0.3979 0.5336 0.061 Uiso 1 1 calc R . .

C1 C 0.71466(16) 0.74217(15) 0.47726(7) 0.0502(5) Uani 1 1 d . . .

C2 C 0.7150(2) 0.84236(19) 0.48200(10) 0.0776(8) Uani 1 1 d . . .

H2 H 0.6880 0.8824 0.4566 0.093 Uiso 1 1 calc R . .

C3 C 0.7565(2) 0.8841(2) 0.52547(12) 0.0947(10) Uani 1 1 d . . .

H3A H 0.7580 0.9528 0.5295 0.114 Uiso 1 1 calc R . .

C4 C 0.7953(2) 0.82305(18) 0.56245(9) 0.0747(7) Uani 1 1 d . . .

H4 H 0.8221 0.8497 0.5922 0.090 Uiso 1 1 calc R . .

C5 C 0.79405(17) 0.72171(16) 0.55489(7) 0.0511(5) Uani 1 1 d . . .

C6 C 0.67253(17) 0.68605(18) 0.43160(7) 0.0542(6) Uani 1 1 d . . .

C7 C 0.83631(16) 0.64551(18) 0.59130(7) 0.0530(5) Uani 1 1 d . . .

C8 C 0.63418(19) 0.28690(17) 0.55007(8) 0.0677(7) Uani 1 1 d . . .

H8A H 0.5995 0.2543 0.5777 0.081 Uiso 1 1 calc R . .

H8B H 0.6728 0.2368 0.5324 0.081 Uiso 1 1 calc R . .

C9 C 0.55728(17) 0.33009(17) 0.51380(8) 0.0610(6) Uani 1 1 d . . .

H9A H 0.5150 0.2772 0.5006 0.073 Uiso 1 1 calc R . .

H9B H 0.5149 0.3767 0.5318 0.073 Uiso 1 1 calc R . .

C10 C 0.63220(19) 0.31393(17) 0.42955(9) 0.0640(6) Uani 1 1 d . . .

H10A H 0.5713 0.2920 0.4126 0.077 Uiso 1 1 calc R . .

H10B H 0.6663 0.2558 0.4430 0.077 Uiso 1 1 calc R . .

C11 C 0.69837(17) 0.36572(17) 0.39249(7) 0.0606(6) Uani 1 1 d . . .

H11A H 0.7137 0.3208 0.3648 0.073 Uiso 1 1 calc R . .

H11B H 0.6630 0.4225 0.3784 0.073 Uiso 1 1 calc R . .

C12 C 0.86053(18) 0.31464(17) 0.42748(8) 0.0630(6) Uani 1 1 d . . .

H12A H 0.8940 0.2953 0.3965 0.076 Uiso 1 1 calc R . .

H12B H 0.8199 0.2589 0.4384 0.076 Uiso 1 1 calc R . .

C13 C 0.93850(17) 0.33649(17) 0.46766(8) 0.0594(6) Uani 1 1 d . . .

H13A H 0.9795 0.2779 0.4733 0.071 Uiso 1 1 calc R . .

H13B H 0.9819 0.3897 0.4562 0.071 Uiso 1 1 calc R . .

C14 C 0.86303(19) 0.28007(17) 0.54702(9) 0.0647(6) Uani 1 1 d . . .

H14A H 0.9232 0.2491 0.5606 0.078 Uiso 1 1 calc R . .

H14B H 0.8278 0.2314 0.5264 0.078 Uiso 1 1 calc R . .

C15 C 0.79680(19) 0.31312(17) 0.59000(8) 0.0626(6) Uani 1 1 d . . .

H15A H 0.7794 0.2559 0.6106 0.075 Uiso 1 1 calc R . .

H15B H 0.8336 0.3594 0.6114 0.075 Uiso 1 1 calc R . .

C16 C 0.65547(18) 0.41723(18) 0.61279(7) 0.0620(6) Uani 1 1 d . . .

H16A H 0.7073 0.4418 0.6356 0.074 Uiso 1 1 calc R . .

H16B H 0.6136 0.3720 0.6319 0.074 Uiso 1 1 calc R . .

C17 C 0.59152(15) 0.50459(18) 0.59518(6) 0.0504(5) Uani 1 1 d . . .

C18 C 0.84375(18) 0.47316(16) 0.38373(7) 0.0577(6) Uani 1 1 d . . .

H18A H 0.7928 0.5073 0.3639 0.069 Uiso 1 1 calc R . .

H18B H 0.8865 0.4377 0.3602 0.069 Uiso 1 1 calc R . .

C19 C 0.90703(16) 0.55071(16) 0.41153(7) 0.0460(5) Uani 1 1 d . . .

N6 N 0.14423(14) 0.22620(13) 0.72326(6) 0.0555(5) Uani 1 1 d . . .

C20 C 0.17445(19) 0.33440(16) 0.72308(7) 0.0627(6) Uani 1 1 d . . .

H20A H 0.2367 0.3408 0.7046 0.075 Uiso 1 1 calc R . .

H20B H 0.1236 0.3718 0.7048 0.075 Uiso 1 1 calc R . .

C21 C 0.1885(2) 0.38049(18) 0.77474(9) 0.0802(8) Uani 1 1 d . . .

H21A H 0.1269 0.3737 0.7938 0.096 Uiso 1 1 calc R . .

H21B H 0.2411 0.3453 0.7930 0.096 Uiso 1 1 calc R . .

C22 C 0.2153(3) 0.4867(2) 0.77110(11) 0.0995(10) Uani 1 1 d . . .

H22A H 0.1625 0.5213 0.7527 0.119 Uiso 1 1 calc R . .

H22B H 0.2765 0.4930 0.7517 0.119 Uiso 1 1 calc R . .

C23 C 0.2304(3) 0.5365(2) 0.82192(12) 0.1193(13) Uani 1 1 d . . .

H23A H 0.1695 0.5327 0.8410 0.179 Uiso 1 1 calc R . .

H23B H 0.2480 0.6050 0.8168 0.179 Uiso 1 1 calc R . .

H23C H 0.2833 0.5036 0.8402 0.179 Uiso 1 1 calc R . .

C24 C 0.22390(18) 0.16290(18) 0.74955(8) 0.0625(6) Uani 1 1 d . . .

H24A H 0.2257 0.1807 0.7852 0.075 Uiso 1 1 calc R . .

H24B H 0.2035 0.0938 0.7473 0.075 Uiso 1 1 calc R . .

C25 C 0.3277(2) 0.1717(2) 0.72915(9) 0.0794(8) Uani 1 1 d . . .

H25A H 0.3277 0.1512 0.6938 0.095 Uiso 1 1 calc R . .

H25B H 0.3488 0.2406 0.7307 0.095 Uiso 1 1 calc R . .

C26 C 0.3998(2) 0.1094(3) 0.75831(13) 0.1287(14) Uani 1 1 d . . .

H26A H 0.3840 0.0399 0.7526 0.154 Uiso 1 1 calc R . .

H26B H 0.3918 0.1228 0.7942 0.154 Uiso 1 1 calc R . .

C27 C 0.5074(3) 0.1278(4) 0.74405(18) 0.1697(19) Uani 1 1 d . . .

H27A H 0.5178 0.1072 0.7096 0.255 Uiso 1 1 calc R . .

H27B H 0.5508 0.0906 0.7662 0.255 Uiso 1 1 calc R . .

H27C H 0.5221 0.1974 0.7473 0.255 Uiso 1 1 calc R . .

C28 C 0.13286(19) 0.19429(17) 0.66779(7) 0.0620(6) Uani 1 1 d . . .

H28A H 0.0827 0.2364 0.6519 0.074 Uiso 1 1 calc R . .

H28B H 0.1960 0.2067 0.6508 0.074 Uiso 1 1 calc R . .

C29 C 0.1039(2) 0.08781(19) 0.65866(9) 0.0811(8) Uani 1 1 d . . .

H29A H 0.1590 0.0452 0.6691 0.097 Uiso 1 1 calc R . .

H29B H 0.0466 0.0717 0.6796 0.097 Uiso 1 1 calc R . .

C30 C 0.0785(3) 0.0670(3) 0.60480(11) 0.1099(11) Uani 1 1 d . . .

H30A H 0.0182 0.1037 0.5961 0.132 Uiso 1 1 calc R . .

H30B H 0.1321 0.0927 0.5839 0.132 Uiso 1 1 calc R . .

C31 C 0.0623(4) -0.0374(3) 0.59124(16) 0.1593(19) Uani 1 1 d . . .

H31A H 0.0938 -0.0793 0.6162 0.239 Uiso 1 1 calc R . .

H31B H 0.0910 -0.0503 0.5586 0.239 Uiso 1 1 calc R . .

H31C H -0.0083 -0.0510 0.5900 0.239 Uiso 1 1 calc R . .

C32 C 0.04772(18) 0.21068(18) 0.75178(8) 0.0619(6) Uani 1 1 d . . .

H32A H 0.0588 0.2302 0.7868 0.074 Uiso 1 1 calc R . .

H32B H 0.0325 0.1402 0.7516 0.074 Uiso 1 1 calc R . .

C33 C -0.0437(2) 0.2661(2) 0.73185(9) 0.0729(7) Uani 1 1 d . . .

H33A H -0.0258 0.3348 0.7254 0.087 Uiso 1 1 calc R . .

H33B H -0.0653 0.2368 0.7000 0.087 Uiso 1 1 calc R . .

C34 C -0.1280(2) 0.2627(2) 0.76873(10) 0.0884(9) Uani 1 1 d . . .

H34A H -0.1436 0.1936 0.7756 0.106 Uiso 1 1 calc R . .

H34B H -0.1053 0.2922 0.8004 0.106 Uiso 1 1 calc R . .

C35 C -0.2221(3) 0.3137(3) 0.75253(14) 0.1287(13) Uani 1 1 d . . .

H35A H -0.2073 0.3812 0.7434 0.193 Uiso 1 1 calc R . .

H35B H -0.2691 0.3132 0.7800 0.193 Uiso 1 1 calc R . .

H35C H -0.2506 0.2797 0.7238 0.193 Uiso 1 1 calc R . .

O41 O 0.06981(13) 0.49872(13) 0.31165(5) 0.0771(4) Uiso 1 1 d . . .

H41A H 0.0402 0.5303 0.3301 0.092 Uiso 1 1 d R . .

H41B H 0.0872 0.4544 0.3260 0.092 Uiso 1 1 d R . .

O42 O 0.41753(16) 0.40129(15) 0.68447(7) 0.1062(6) Uiso 1 1 d . . .

H42A H 0.4500 0.4436 0.6734 0.127 Uiso 1 1 d R . .

H42B H 0.3949 0.3690 0.6612 0.127 Uiso 1 1 d R . .

O44 O 0.503(3) 0.824(3) 0.6864(18) 1.21(4) Uiso 0.503(5) 1 d P A 1

H44A H 0.5236 0.8349 0.7159 1.455 Uiso 0.503(5) 1 d PR A 1

H44B H 0.5408 0.7882 0.6706 1.455 Uiso 0.503(5) 1 d PR A 1

O51 O 0.3635(4) 0.9301(4) 0.54216(19) 0.192(3) Uiso 0.503(5) 1 d PG A 1

C51 C 0.3518(4) 0.9433(4) 0.6286(2) 0.201(6) Uiso 0.503(5) 1 d PG A 1

H51A H 0.2829 0.9178 0.6210 0.302 Uiso 0.503(5) 1 d PG A 1

H51B H 0.3465 1.0094 0.6439 0.302 Uiso 0.503(5) 1 d PG A 1

H51C H 0.3868 0.8984 0.6526 0.302 Uiso 0.503(5) 1 d PG A 1

C52 C 0.4099(3) 0.9494(2) 0.58147(16) 0.123(3) Uiso 0.503(5) 1 d PG A 1

C53 C 0.5201(3) 0.9717(6) 0.5836(2) 0.317(10) Uiso 0.503(5) 1 d PG A 1

H53A H 0.5422 0.9966 0.5502 0.475 Uiso 0.503(5) 1 d PG A 1

H53B H 0.5583 0.9112 0.5921 0.475 Uiso 0.503(5) 1 d PG A 1

H53C H 0.5332 1.0223 0.6098 0.475 Uiso 0.503(5) 1 d PG A 1

O61 O 0.3644(3) 0.9401(3) 0.60784(19) 0.344(8) Uiso 0.497(5) 1 d PG A 4

C61 C 0.5029(6) 0.8785(5) 0.6531(2) 0.210(5) Uiso 0.497(5) 1 d PG A 4

H61A H 0.4538 0.8453 0.6755 0.315 Uiso 0.497(5) 1 d PG A 4

H61B H 0.5531 0.9150 0.6740 0.315 Uiso 0.497(5) 1 d PG A 4

H61C H 0.5385 0.8289 0.6323 0.315 Uiso 0.497(5) 1 d PG A 4

C62 C 0.4503(4) 0.9450(3) 0.62084(16) 0.142(3) Uiso 0.497(5) 1 d PG A 4

C63 C 0.5085(4) 1.0278(5) 0.5918(3) 0.212(6) Uiso 0.497(5) 1 d PG A 4

H63A H 0.5110 1.0113 0.5553 0.318 Uiso 0.497(5) 1 d PG A 4

H63B H 0.5785 1.0333 0.6056 0.318 Uiso 0.497(5) 1 d PG A 4

H63C H 0.4727 1.0912 0.5963 0.318 Uiso 0.497(5) 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 2.3674(15) . yes

Eu1 O7 2.3836(14) . yes

Eu1 O3 2.4004(12) . yes

Eu1 O1 2.4059(11) . yes

Eu1 N1 2.5085(16) . yes

Eu1 N3 2.5904(16) . yes

Eu1 N5 2.6055(16) . yes

Eu1 N4 2.6661(15) . yes

Eu1 N2 2.6724(16) . yes

Eu1 C19 3.256(2) . yes

Eu1 C17 3.259(2) . yes

O1 C7 1.253(2) . ?

O2 C7 1.247(2) . ?

O3 C6 1.254(2) . ?

O4 C6 1.242(2) . ?

O5 C17 1.271(2) . ?

O6 C17 1.224(2) . ?

O7 C19 1.269(2) . ?

O8 C19 1.232(2) . ?

N1 C5 1.333(2) . ?

N1 C1 1.334(2) . ?

N2 C8 1.472(3) . ?

N2 C16 1.474(3) . ?

N2 C15 1.484(3) . ?

N3 C10 1.468(3) . ?

N3 C9 1.476(3) . ?

N4 C18 1.470(3) . ?

N4 C12 1.479(3) . ?

N4 C11 1.495(2) . ?

N5 C14 1.467(3) . ?

N5 C13 1.474(3) . ?

C1 C2 1.354(3) . ?

C1 C6 1.524(3) . ?

C2 C3 1.387(3) . ?

C3 C4 1.373(3) . ?

C4 C5 1.378(3) . ?

C5 C7 1.510(3) . ?

C8 C9 1.512(3) . ?

C10 C11 1.494(3) . ?

C12 C13 1.507(3) . ?

C14 C15 1.508(3) . ?

C16 C17 1.522(3) . ?

C18 C19 1.525(3) . ?

N6 C32 1.510(3) . ?

N6 C20 1.511(3) . ?

N6 C24 1.524(3) . ?

N6 C28 1.529(2) . ?

C20 C21 1.506(3) . ?

C21 C22 1.477(3) . ?

C22 C23 1.509(4) . ?

C24 C25 1.492(3) . ?

C25 C26 1.484(3) . ?

C26 C27 1.506(5) . ?

C28 C29 1.503(3) . ?

C29 C30 1.483(3) . ?

C30 C31 1.465(4) . ?

C32 C33 1.519(3) . ?

C33 C34 1.492(4) . ?

C34 C35 1.489(4) . ?

O51 C52 1.2294 . ?

C51 C52 1.4697 . ?

C52 C53 1.4999 . ?

O61 C62 1.1945 . ?

C61 C62 1.4162 . ?

C62 C63 1.5608 . ?

 

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 146.00(5) . . yes

O5 Eu1 O3 86.12(5) . . yes

O7 Eu1 O3 79.73(5) . . yes

O5 Eu1 O1 80.31(5) . . yes

O7 Eu1 O1 84.61(4) . . yes

O3 Eu1 O1 128.45(5) . . yes

O5 Eu1 N1 73.42(5) . . yes

O7 Eu1 N1 72.59(5) . . yes

O3 Eu1 N1 64.11(4) . . yes

O1 Eu1 N1 64.35(4) . . yes

O5 Eu1 N3 73.97(5) . . yes

O7 Eu1 N3 131.25(5) . . yes

O3 Eu1 N3 77.47(5) . . yes

O1 Eu1 N3 142.07(5) . . yes

N1 Eu1 N3 130.47(5) . . yes

O5 Eu1 N5 131.07(5) . . yes

O7 Eu1 N5 73.64(5) . . yes

O3 Eu1 N5 140.82(5) . . yes

O1 Eu1 N5 77.34(5) . . yes

N1 Eu1 N5 130.41(5) . . yes

N3 Eu1 N5 99.12(6) . . yes

O5 Eu1 N4 139.51(5) . . yes

O7 Eu1 N4 65.77(5) . . yes

O3 Eu1 N4 75.46(5) . . yes

O1 Eu1 N4 138.90(5) . . yes

N1 Eu1 N4 125.83(5) . . yes

N3 Eu1 N4 67.03(5) . . yes

N5 Eu1 N4 67.65(5) . . yes

O5 Eu1 N2 65.94(5) . . yes

O7 Eu1 N2 138.84(5) . . yes

O3 Eu1 N2 139.95(5) . . yes

O1 Eu1 N2 76.44(5) . . yes

N1 Eu1 N2 127.12(5) . . yes

N3 Eu1 N2 67.84(5) . . yes

N5 Eu1 N2 66.75(6) . . yes

N4 Eu1 N2 107.05(6) . . yes

O5 Eu1 C19 150.44(5) . . yes

O7 Eu1 C19 19.03(4) . . yes

O3 Eu1 C19 68.32(5) . . yes

O1 Eu1 C19 103.63(5) . . yes

N1 Eu1 C19 81.90(5) . . yes

N3 Eu1 C19 112.55(5) . . yes

N5 Eu1 C19 77.67(5) . . yes

N4 Eu1 C19 49.30(5) . . yes

N2 Eu1 C19 143.62(5) . . yes

O5 Eu1 C17 18.76(5) . . yes

O7 Eu1 C17 151.34(5) . . yes

O3 Eu1 C17 104.77(5) . . yes

O1 Eu1 C17 70.33(5) . . yes

N1 Eu1 C17 83.86(6) . . yes

N3 Eu1 C17 76.70(5) . . yes

N5 Eu1 C17 112.44(5) . . yes

N4 Eu1 C17 142.89(5) . . yes

N2 Eu1 C17 49.03(6) . . yes

C19 Eu1 C17 165.75(6) . . yes

C7 O1 Eu1 124.96(11) . . ?

C6 O3 Eu1 125.81(12) . . ?

C17 O5 Eu1 124.44(13) . . ?

C19 O7 Eu1 123.21(12) . . ?

C5 N1 C1 120.16(18) . . ?

C5 N1 Eu1 119.63(12) . . ?

C1 N1 Eu1 120.21(12) . . ?

C8 N2 C16 110.77(19) . . ?

C8 N2 C15 110.44(17) . . ?

C16 N2 C15 110.23(15) . . ?

C8 N2 Eu1 110.75(11) . . ?

C16 N2 Eu1 105.29(12) . . ?

C15 N2 Eu1 109.25(13) . . ?

C10 N3 C9 112.69(17) . . ?

C10 N3 Eu1 115.57(14) . . ?

C9 N3 Eu1 112.42(11) . . ?

C18 N4 C12 111.21(18) . . ?

C18 N4 C11 110.09(15) . . ?

C12 N4 C11 110.38(16) . . ?

C18 N4 Eu1 105.64(11) . . ?

C12 N4 Eu1 110.89(11) . . ?

C11 N4 Eu1 108.49(12) . . ?

C14 N5 C13 112.64(17) . . ?

C14 N5 Eu1 115.69(14) . . ?

C13 N5 Eu1 112.20(11) . . ?

N1 C1 C2 121.95(19) . . ?

N1 C1 C6 113.48(18) . . ?

C2 C1 C6 124.57(19) . . ?

C1 C2 C3 118.7(2) . . ?

C4 C3 C2 119.3(2) . . ?

C3 C4 C5 119.1(2) . . ?

N1 C5 C4 120.79(19) . . ?

N1 C5 C7 114.04(18) . . ?

C4 C5 C7 125.17(18) . . ?

O4 C6 O3 127.5(2) . . ?

O4 C6 C1 116.7(2) . . ?

O3 C6 C1 115.87(16) . . ?

O2 C7 O1 126.47(19) . . ?

O2 C7 C5 116.9(2) . . ?

O1 C7 C5 116.67(16) . . ?

N2 C8 C9 113.52(18) . . ?

N3 C9 C8 110.76(19) . . ?

N3 C10 C11 109.99(18) . . ?

N4 C11 C10 111.92(16) . . ?

N4 C12 C13 113.12(17) . . ?

N5 C13 C12 110.62(18) . . ?

N5 C14 C15 109.97(19) . . ?

N2 C15 C14 112.03(16) . . ?

N2 C16 C17 114.37(15) . . ?

O6 C17 O5 124.6(2) . . ?

O6 C17 C16 118.24(17) . . ?

O5 C17 C16 117.17(19) . . ?

O6 C17 Eu1 158.82(17) . . ?

O5 C17 Eu1 36.80(10) . . ?

C16 C17 Eu1 81.03(12) . . ?

N4 C18 C19 115.07(15) . . ?

O8 C19 O7 125.14(19) . . ?

O8 C19 C18 117.70(17) . . ?

O7 C19 C18 117.13(19) . . ?

O8 C19 Eu1 157.45(15) . . ?

O7 C19 Eu1 37.76(10) . . ?

C18 C19 Eu1 81.03(12) . . ?

C32 N6 C20 111.29(18) . . ?

C32 N6 C24 106.86(15) . . ?

C20 N6 C24 110.81(16) . . ?

C32 N6 C28 111.00(16) . . ?

C20 N6 C28 106.97(14) . . ?

C24 N6 C28 109.94(17) . . ?

C21 C20 N6 115.17(16) . . ?

C22 C21 C20 111.6(2) . . ?

C21 C22 C23 113.8(2) . . ?

C25 C24 N6 115.90(17) . . ?

C26 C25 C24 111.6(2) . . ?

C25 C26 C27 113.1(3) . . ?

C29 C28 N6 116.35(17) . . ?

C30 C29 C28 113.0(2) . . ?

C31 C30 C29 116.5(3) . . ?

N6 C32 C33 116.40(17) . . ?

C34 C33 C32 111.48(19) . . ?

C35 C34 C33 115.9(2) . . ?

O51 C52 C51 115.8 . . ?

O51 C52 C53 124.0 . . ?

C51 C52 C53 120.1 . . ?

O61 C62 C61 127.3 . . ?

O61 C62 C63 112.2 . . ?

C61 C62 C63 119.9 . . ?

 

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  0.91 2.30 3.115(2) 148.2 3_666

N3 H3 O6  0.91 2.53 3.284(2) 140.7 3_666

N5 H5 O7  0.91 2.30 3.108(2) 148.0 3_766

N5 H5 O8  0.91 2.47 3.2522(18) 144.3 3_766

O41 H41A O8  0.76 2.04 2.795(2) 173.1 1_455

O41 H41B O2  0.74 2.16 2.897(2) 176.5 3_666

O42 H42A O6  0.77 2.11 2.859(3) 164.3 .

O42 H42B O4  0.81 2.12 2.913(2) 168.7 3_666

O44 H44A O42  0.83 2.88 3.70(4) 171.4 2_656

 

_diffrn_measured_fraction_theta_max    0.985

_diffrn_reflns_theta_full              39.59

_diffrn_measured_fraction_theta_full   0.985

_refine_diff_density_max    2.053

_refine_diff_density_min   -1.042

_refine_diff_density_rms    0.074

