# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1e
_database_code_depnum_ccdc_archive 'CCDC 1553536'
_audit_update_record             
;
2017-09-29 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'[C29.75 H20.5 O8 Tb, C7 H8 O],(C7H8O),2(C4H9NO),2(H2O)'
_chemical_formula_sum            'C51.75 H58.50 O14 N2 Tb'
_chemical_formula_weight         1091.09
_chemical_melting_point          ?
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'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.3408(9)
_cell_length_b                   14.8489(5)
_cell_length_c                   27.2678(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.459(5)
_cell_angle_gamma                90
_cell_volume                     9783.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7538
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.5780
_cell_measurement_theta_min      3.4840
_shelx_estimated_absorpt_T_max   0.401
_shelx_estimated_absorpt_T_min   0.199
_exptl_absorpt_coefficient_mu    7.446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19818
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.819
_diffrn_reflns_theta_max         66.819
_diffrn_reflns_theta_min         3.493
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6806
_reflns_number_total             8516
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.448
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.000053(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         8516
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C26-C27
 1.4 with sigma of 0.02
 C26-C25
 1.4 with sigma of 0.02
 C23-C24
 1.4 with sigma of 0.02
 C24-C25
 1.4 with sigma of 0.02
 C28-C27
 1.4 with sigma of 0.02
 C28-C23
 1.4 with sigma of 0.02
 C8AA-C4AA
 1.53 with sigma of 0.01
 C22-C23
 1.53 with sigma of 0.01
 O7-H7A
 0.85 with sigma of 0.01
 O1AA-H1AA
 0.85 with sigma of 0.01
 O0AA-C4AA
 1.43 with sigma of 0.01
 C22-H7A
 1.851243 with sigma of 0.02
 Tb1-H7A
 2.928422 with sigma of 0.02
 C1AA-H1AA
 2.128357 with sigma of 0.02
 Tb1-H1AA
 3.097777 with sigma of 0.02
 C5AA-C4AA \\sim C4AA-C6AA
 with sigma of 0.01
 C24-C22 \\sim C22-C28
 with sigma of 0.01
3. Others
 Fixed Sof: O1AA(0.25) H1AA(0.25) H22A(0.75) H22B(0.75) H22C(0.25) H22D(0.25)
 C24(0.75) H24(0.75) C23(0.75) C28(0.75) H28(0.75) C27(0.75) H27(0.75)
 C26(0.75) H26(0.75) C1AA(0.25) H1AB(0.25) H1AC(0.25) C0AA(0.25) H0AA(0.25)
 C7AA(0.25) H7AA(0.25) C2AA(0.25) C2BA(0.25) H2BA(0.25) C42(0.25) H42(0.25)
 C3AA(0.25) H3AA(0.25) O1AB(0.75) H1AD(0.75) H1AE(0.75) C7BA(0.25) H7BA(0.25)
 H25(0.75) H25A(0.25) C6BA(0.25) H6BA(0.25) C5BA(0.25) H5BA(0.25) C4BA(0.25)
 H4BA(0.25) C3BA(0.25)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O0AA(H0AB)
4.b Rotating group:
 O1AB(H1AD,H1AE)
4.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C22(H22C,H22D), C1AA(H1AB,H1AC), C4AA(H4AA,H4AB)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C17(H17), C10(H10), C14(H14), C7(H7), C20(H20), C6(H6),
 C21(H21), C24(H24), C28(H28), C27(H27), C26(H26), C6AA(H6AA), C9AA(H9AA),
 C0BA(H0BA), C1BA(H1BA), C5AA(H5AA), C0AA(H0AA), C7AA(H7AA), C2BA(H2BA),
 C42(H42), C3AA(H3AA), C7BA(H7BA), C25(H25), C25(H25A), C6BA(H6BA), C5BA(H5BA),
 C4BA(H4BA)
4.e Fitted hexagon refined as free rotating group:
 C8AA(C6AA,C9AA,C0BA,C1BA,C5AA), C0AA(C7AA,C2AA,C2BA,C42,C3AA), C7BA(C25,C6BA,
 C5BA,C4BA,C3BA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.43744(2) 0.63929(2) 0.94612(2) 0.02870(16) Uani 1 1 d D . . . .
O1 O 0.42301(16) 0.6217(3) 0.85055(15) 0.0324(9) Uani 1 1 d . . . . .
O2 O 0.3868(2) 0.5223(3) 0.88672(16) 0.0441(11) Uani 1 1 d . . . . .
C2 C 0.3659(2) 0.5079(4) 0.7934(2) 0.0354(13) Uani 1 1 d . . . . .
C1 C 0.3934(2) 0.5544(4) 0.8459(2) 0.0312(12) Uani 1 1 d . . . . .
C3 C 0.3830(2) 0.5264(5) 0.7523(2) 0.0361(13) Uani 1 1 d . . . . .
H3 H 0.411800 0.566798 0.758094 0.043 Uiso 1 1 calc R . . . .
C13 C 0.2691(3) 0.3683(5) 0.5475(3) 0.0475(18) Uani 1 1 d . . . . .
H13 H 0.280258 0.379602 0.519675 0.057 Uiso 1 1 calc R . . . .
C19 C 0.3123(2) 0.4263(5) 0.6935(2) 0.0376(14) Uani 1 1 d . . . . .
C12 C 0.3005(2) 0.4034(5) 0.5987(2) 0.0363(14) Uani 1 1 d . . . . .
C18 C 0.2823(2) 0.3868(5) 0.6400(2) 0.0356(13) Uani 1 1 d . . . . .
C4 C 0.3571(2) 0.4845(5) 0.7019(2) 0.0358(13) Uani 1 1 d . . . . .
C17 C 0.2348(3) 0.3349(5) 0.6288(2) 0.0408(15) Uani 1 1 d . . . . .
H17 H 0.222719 0.323799 0.655928 0.049 Uiso 1 1 calc R . . . .
C5 C 0.3774(3) 0.4995(5) 0.6594(2) 0.0417(15) Uani 1 1 d . . . . .
C8 C 0.4197(3) 0.5164(5) 0.5799(2) 0.0378(14) Uani 1 1 d . . . . .
C15 C 0.2053(2) 0.2994(5) 0.5787(2) 0.0384(14) Uani 1 1 d . . . . .
C10 C 0.3737(2) 0.4640(5) 0.5713(2) 0.0370(14) Uani 1 1 d . . . . .
H10 H 0.357289 0.433011 0.539181 0.044 Uiso 1 1 calc R . . . .
C14 C 0.2222(3) 0.3176(5) 0.5377(3) 0.0433(16) Uani 1 1 d . . . . .
H14 H 0.201891 0.295642 0.503493 0.052 Uiso 1 1 calc R . . . .
C16 C 0.1546(2) 0.2443(5) 0.5688(2) 0.0380(14) Uani 1 1 d . . . . .
C11 C 0.3508(2) 0.4561(5) 0.6097(2) 0.0365(14) Uani 1 1 d . . . . .
C7 C 0.4451(3) 0.5618(5) 0.6284(3) 0.0484(19) Uani 1 1 d . . . . .
H7 H 0.476013 0.597428 0.634515 0.058 Uiso 1 1 calc R . . . .
C20 C 0.2963(3) 0.4095(6) 0.7353(3) 0.0533(19) Uani 1 1 d . . . . .
H20 H 0.266821 0.370754 0.729913 0.064 Uiso 1 1 calc R . . . .
C6 C 0.4237(3) 0.5535(5) 0.6680(3) 0.0505(19) Uani 1 1 d . . . . .
H6 H 0.440545 0.584227 0.700181 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3233(3) 0.4491(5) 0.7851(3) 0.0507(18) Uani 1 1 d . . . . .
H21 H 0.312441 0.435599 0.812793 0.061 Uiso 1 1 calc R . . . .
O4 O 0.42483(17) 0.4681(3) 0.49970(16) 0.0399(10) Uani 1 1 d . . . . .
O5 O 0.1235(2) 0.2220(4) 0.52256(17) 0.0501(13) Uani 1 1 d . . . . .
O6 O 0.1444(2) 0.2206(4) 0.60827(18) 0.0588(15) Uani 1 1 d . . . . .
C9 C 0.4440(2) 0.5193(4) 0.5390(2) 0.0342(13) Uani 1 1 d . . . . .
O3 O 0.48221(17) 0.5745(3) 0.54595(16) 0.0400(10) Uani 1 1 d . . . . .
O7 O 0.5019(2) 0.6914(4) 1.0311(2) 0.0591(13) Uiso 1 1 d D . . . .
H7A H 0.5351(11) 0.672(4) 1.044(2) 0.089 Uiso 1 1 d DR . . . .
O1AA O 0.4644(12) 0.788(2) 0.9314(11) 0.057(8) Uiso 0.25 1 d D . P A 1
H1AA H 0.4490(18) 0.835(4) 0.914(6) 0.086 Uiso 0.25 1 d DR . P B 1
C22 C 0.4993(5) 0.7699(9) 1.0586(5) 0.102(4) Uiso 1 1 d D . . . .
H22A H 0.476178 0.814339 1.033617 0.122 Uiso 0.75 1 calc R . P C 1
H22B H 0.536099 0.795162 1.076543 0.122 Uiso 0.75 1 calc R . P C 1
H22C H 0.462142 0.794592 1.044104 0.122 Uiso 0.25 1 calc R . P D 2
H22D H 0.524622 0.815068 1.055799 0.122 Uiso 0.25 1 calc R . P D 2
C24 C 0.5041(10) 0.6866(15) 1.1391(7) 0.135(7) Uiso 0.75 1 d D . P E 1
H24 H 0.536049 0.659352 1.139494 0.162 Uiso 0.75 1 calc R . P E 1
C23 C 0.4754(7) 0.7472(12) 1.0995(6) 0.110(5) Uiso 0.75 1 d D . P E 1
C28 C 0.4297(8) 0.7960(15) 1.0969(8) 0.130(7) Uiso 0.75 1 d D . P E 1
H28 H 0.411354 0.835677 1.069032 0.156 Uiso 0.75 1 calc R . P E 1
C27 C 0.4128(10) 0.7816(16) 1.1389(8) 0.139(7) Uiso 0.75 1 d D . P E 1
H27 H 0.385282 0.817831 1.141637 0.167 Uiso 0.75 1 calc R . P E 1
C26 C 0.4370(10) 0.7121(17) 1.1777(10) 0.166(9) Uiso 0.75 1 d D . P E 1
H26 H 0.421288 0.697640 1.201705 0.199 Uiso 0.75 1 calc R . P E 1
O1W O 0.3920(3) 0.3503(5) 0.9222(3) 0.082(2) Uiso 1 1 d . . . . .
H1WA H 0.375418 0.367391 0.941767 0.124 Uiso 1 1 d R . . . .
H1WB H 0.366928 0.324711 0.895686 0.124 Uiso 1 1 d R . . . .
O0AA O 0.4055(6) 0.8959(10) 0.8569(5) 0.158(4) Uiso 1 1 d D . . . .
H0AB H 0.390021 0.863266 0.830906 0.237 Uiso 1 1 d R . . . .
C1AA C 0.5310(7) 0.7900(12) 0.9316(7) 0.012(3) Uiso 0.25 1 d D . P A 1
H1AB H 0.552124 0.737513 0.949642 0.014 Uiso 0.25 1 calc R . P A 1
H1AC H 0.529446 0.792358 0.895490 0.014 Uiso 0.25 1 calc R . P A 1
C4AA C 0.4213(10) 0.9803(14) 0.8416(12) 0.253(14) Uiso 1 1 d D . . . .
H4AA H 0.442611 0.967510 0.820408 0.303 Uiso 1 1 calc R . . . .
H4AB H 0.445928 1.010420 0.873851 0.303 Uiso 1 1 calc R . . . .
C8AA C 0.3753(10) 1.0470(14) 0.8099(9) 0.265(15) Uiso 1 1 d D . . . .
C6AA C 0.3873(13) 1.1197(16) 0.7842(12) 0.84(10) Uiso 1 1 d DG . . . .
H6AA H 0.423256 1.128862 0.786952 1.009 Uiso 1 1 calc R . . . .
C9AA C 0.3454(16) 1.1788(15) 0.7542(11) 0.38(3) Uiso 1 1 d G . . . .
H9AA H 0.353434 1.227382 0.737030 0.456 Uiso 1 1 calc R . . . .
C0BA C 0.2917(14) 1.1651(19) 0.7501(11) 0.33(2) Uiso 1 1 d G . . . .
H0BA H 0.263682 1.204584 0.730065 0.398 Uiso 1 1 calc R . . . .
C1BA C 0.2797(11) 1.092(2) 0.7758(14) 0.59(5) Uiso 1 1 d G . . . .
H1BA H 0.243751 1.083268 0.773021 0.708 Uiso 1 1 calc R . . . .
C5AA C 0.3216(10) 1.0334(19) 0.8057(12) 0.52(4) Uiso 1 1 d DG . . . .
H5AA H 0.313572 0.984748 0.822944 0.630 Uiso 1 1 calc R . . . .
C0AA C 0.5517(13) 0.9980(16) 1.0137(11) 0.095(13) Uiso 0.25 1 d . . P A 1
H0AA H 0.532668 1.033988 1.028635 0.114 Uiso 0.25 1 calc R . P A 1
C7AA C 0.5256(8) 0.9241(16) 0.9825(10) 0.062(8) Uiso 0.25 1 d G . P A 1
H7AA H 0.489156 0.910673 0.976650 0.074 Uiso 0.25 1 calc R . P A 1
C2AA C 0.5540(9) 0.8703(12) 0.9602(8) 0.034(5) Uiso 0.25 1 d G . P A 1
C2BA C 0.6085(9) 0.890(2) 0.9690(13) 0.118(18) Uiso 0.25 1 d G . P A 1
H2BA H 0.627522 0.854457 0.954061 0.142 Uiso 0.25 1 calc R . P A 1
C42 C 0.6346(9) 0.964(3) 1.0002(16) 0.18(3) Uiso 0.25 1 d G . P A 1
H42 H 0.671035 0.977771 1.006047 0.214 Uiso 0.25 1 calc R . P A 1
C3AA C 0.6062(13) 1.0181(19) 1.0225(13) 0.100(14) Uiso 0.25 1 d G . P A 1
H3AA H 0.623608 1.067537 1.043334 0.120 Uiso 0.25 1 calc R . P A 1
O1AB O 0.4747(4) 0.7757(6) 0.9246(4) 0.054(3) Uiso 0.75 1 d . . P A 2
H1AD H 0.509478 0.767947 0.928616 0.081 Uiso 0.75 1 d GR . P A 2
H1AE H 0.477371 0.819416 0.947684 0.081 Uiso 0.75 1 d GR . P A 2
C7BA C 0.4756(9) 0.6930(19) 1.1283(7) 0.101(16) Uiso 0.25 1 d . . P E 2
H7BA H 0.442556 0.679197 1.099797 0.121 Uiso 0.25 1 calc R . P E 2
C25 C 0.4841(8) 0.6659(13) 1.1797(8) 0.160(7) Uiso 1 1 d DG . . . .
H25 H 0.501739 0.623614 1.206262 0.192 Uiso 0.75 1 calc R . P E 1
H25A H 0.456782 0.633890 1.185712 0.192 Uiso 0.25 1 calc R . P E 2
C6BA C 0.5336(10) 0.687(2) 1.2223(7) 0.122(18) Uiso 0.25 1 d G . P E 2
H6BA H 0.539255 0.668388 1.256730 0.147 Uiso 0.25 1 calc R . P E 2
C5BA C 0.5744(9) 0.734(2) 1.2134(10) 0.110(16) Uiso 0.25 1 d G . P E 2
H5BA H 0.607503 0.748194 1.241833 0.132 Uiso 0.25 1 calc R . P E 2
C4BA C 0.5659(11) 0.762(2) 1.1619(12) 0.098(14) Uiso 0.25 1 d G . P E 2
H4BA H 0.593277 0.793502 1.155918 0.118 Uiso 0.25 1 calc R . P E 2
C3BA C 0.5165(12) 0.741(2) 1.1193(9) 0.075(10) Uiso 0.25 1 d G . P E 2


_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
Tb1 O1 2.493(4) . ?
Tb1 O2 2.388(5) . ?
Tb1 C1 2.807(6) . ?
Tb1 C16 2.772(6) 4_556 ?
Tb1 O4 2.275(4) 6_566 ?
Tb1 O5 2.430(4) 4_556 ?
Tb1 O6 2.400(4) 4_556 ?
Tb1 O3 2.256(4) 2_656 ?
Tb1 O7 2.392(6) . ?
Tb1 O1AA 2.40(3) . ?
Tb1 O1AB 2.423(9) . ?
O1 C1 1.242(7) . ?
O2 C1 1.286(7) . ?
C2 C1 1.492(8) . ?
C2 C3 1.392(8) . ?
C2 C21 1.367(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.409(9) . ?
C13 C14 1.379(9) . ?
C19 C18 1.475(9) . ?
C19 C4 1.406(8) . ?
C19 C20 1.389(9) . ?
C12 C18 1.412(8) . ?
C12 C11 1.463(8) . ?
C18 C17 1.396(8) . ?
C4 C5 1.474(8) . ?
C17 H17 0.9300 . ?
C17 C15 1.378(9) . ?
C5 C11 1.410(8) . ?
C5 C6 1.399(9) . ?
C8 C10 1.380(8) . ?
C8 C7 1.394(8) . ?
C8 C9 1.492(8) . ?
C15 C14 1.386(9) . ?
C15 C16 1.496(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.405(8) . ?
C14 H14 0.9300 . ?
C16 O5 1.244(8) . ?
C16 O6 1.258(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.408(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(10) . ?
C6 H6 0.9300 . ?
C21 H21 0.9300 . ?
O4 C9 1.245(7) . ?
C9 O3 1.253(7) . ?
O7 H7A 0.851(10) . ?
O7 C22 1.402(13) . ?
O1AA H1AA 0.853(10) . ?
O1AA C1AA 1.75(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C22 C23 1.521(9) . ?
C22 C3BA 1.59(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(16) . ?
C24 C25 1.436(16) . ?
C23 C28 1.382(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.400(16) . ?
C27 H27 0.9300 . ?
C27 C26 1.432(17) . ?
C26 H26 0.9300 . ?
C26 C25 1.400(17) . ?
O1W H1WA 0.8504 . ?
O1W H1WB 0.8500 . ?
O0AA H0AB 0.8199 . ?
O0AA C4AA 1.434(10) . ?
C1AA H1AB 0.9700 . ?
C1AA H1AC 0.9700 . ?
C1AA C2AA 1.42(2) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4AA C8AA 1.537(10) . ?
C8AA C6AA 1.3900 . ?
C8AA C5AA 1.3900 . ?
C6AA H6AA 0.9300 . ?
C6AA C9AA 1.3900 . ?
C9AA H9AA 0.9300 . ?
C9AA C0BA 1.3900 . ?
C0BA H0BA 0.9300 . ?
C0BA C1BA 1.3900 . ?
C1BA H1BA 0.9300 . ?
C1BA C5AA 1.3900 . ?
C5AA H5AA 0.9300 . ?
C0AA H0AA 0.9300 . ?
C0AA C7AA 1.3900 . ?
C0AA C3AA 1.3900 . ?
C7AA H7AA 0.9300 . ?
C7AA C2AA 1.3900 . ?
C2AA C2BA 1.3900 . ?
C2BA H2BA 0.9300 . ?
C2BA C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C3AA 1.3900 . ?
C3AA H3AA 0.9300 . ?
O1AB H1AD 0.8858 . ?
O1AB H1AE 0.8869 . ?
C7BA H7BA 0.9300 . ?
C7BA C25 1.3900 . ?
C7BA C3BA 1.3900 . ?
C25 H25 0.9300 . ?
C25 H25A 0.9300 . ?
C25 C6BA 1.3900 . ?
C6BA H6BA 0.9300 . ?
C6BA C5BA 1.3900 . ?
C5BA H5BA 0.9300 . ?
C5BA C4BA 1.3900 . ?
C4BA H4BA 0.9300 . ?
C4BA C3BA 1.3900 . ?

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
O1 Tb1 C1 26.26(15) . . ?
O1 Tb1 C16 98.33(16) . 4_556 ?
O2 Tb1 O1 53.38(14) . . ?
O2 Tb1 C1 27.16(16) . . ?
O2 Tb1 C16 95.16(19) . 4_556 ?
O2 Tb1 O5 109.70(18) . 4_556 ?
O2 Tb1 O6 79.91(19) . 4_556 ?
O2 Tb1 O7 151.91(18) . . ?
O2 Tb1 O1AA 132.7(6) . . ?
O2 Tb1 O1AB 128.0(2) . . ?
C16 Tb1 C1 96.41(17) 4_556 . ?
O4 Tb1 O1 126.70(16) 6_566 . ?
O4 Tb1 O2 74.96(16) 6_566 . ?
O4 Tb1 C1 101.62(17) 6_566 . ?
O4 Tb1 C16 98.40(17) 6_566 4_556 ?
O4 Tb1 O5 80.96(16) 6_566 4_556 ?
O4 Tb1 O6 115.13(18) 6_566 4_556 ?
O4 Tb1 O7 80.39(18) 6_566 . ?
O4 Tb1 O1AA 151.7(7) 6_566 . ?
O4 Tb1 O1AB 156.7(2) 6_566 . ?
O5 Tb1 O1 124.96(14) 4_556 . ?
O5 Tb1 C1 119.64(16) 4_556 . ?
O5 Tb1 C16 26.64(16) 4_556 4_556 ?
O6 Tb1 O1 71.40(14) 4_556 . ?
O6 Tb1 C1 72.72(17) 4_556 . ?
O6 Tb1 C16 26.94(16) 4_556 4_556 ?
O6 Tb1 O5 53.58(14) 4_556 4_556 ?
O6 Tb1 O1AA 71.7(7) 4_556 . ?
O6 Tb1 O1AB 77.3(3) 4_556 . ?
O3 Tb1 O1 78.60(14) 2_656 . ?
O3 Tb1 O2 90.26(17) 2_656 . ?
O3 Tb1 C1 84.83(16) 2_656 . ?
O3 Tb1 C16 170.42(19) 2_656 4_556 ?
O3 Tb1 O4 90.63(15) 2_656 6_566 ?
O3 Tb1 O5 155.19(16) 2_656 4_556 ?
O3 Tb1 O6 148.39(15) 2_656 4_556 ?
O3 Tb1 O7 76.61(18) 2_656 . ?
O3 Tb1 O1AA 94.6(8) 2_656 . ?
O3 Tb1 O1AB 85.7(3) 2_656 . ?
O7 Tb1 O1 143.23(16) . . ?
O7 Tb1 C1 161.38(17) . . ?
O7 Tb1 C16 101.63(19) . 4_556 ?
O7 Tb1 O5 78.98(18) . 4_556 ?
O7 Tb1 O6 123.52(19) . 4_556 ?
O7 Tb1 O1AA 73.8(7) . . ?
O7 Tb1 O1AB 76.4(3) . . ?
O1AA Tb1 O1 81.6(7) . . ?
O1AA Tb1 C1 106.6(7) . . ?
O1AA Tb1 C16 75.9(8) . 4_556 ?
O1AA Tb1 O5 82.8(8) . 4_556 ?
O1AB Tb1 O1 75.1(2) . . ?
O1AB Tb1 C1 100.9(2) . . ?
C1 O1 Tb1 91.1(3) . . ?
C1 O2 Tb1 94.9(4) . . ?
C3 C2 C1 119.4(5) . . ?
C21 C2 C1 120.6(5) . . ?
C21 C2 C3 120.0(6) . . ?
O1 C1 Tb1 62.6(3) . . ?
O1 C1 O2 120.5(5) . . ?
O1 C1 C2 121.1(5) . . ?
O2 C1 Tb1 58.0(3) . . ?
O2 C1 C2 118.4(5) . . ?
C2 C1 Tb1 175.3(4) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(6) . . ?
C4 C3 H3 119.6 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.3(6) . . ?
C4 C19 C18 119.5(5) . . ?
C20 C19 C18 121.5(6) . . ?
C20 C19 C4 119.1(6) . . ?
C13 C12 C18 118.4(5) . . ?
C13 C12 C11 121.8(5) . . ?
C18 C12 C11 119.8(5) . . ?
C12 C18 C19 120.1(5) . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 C12 118.7(5) . . ?
C3 C4 C5 120.9(5) . . ?
C19 C4 C3 118.6(5) . . ?
C19 C4 C5 120.5(5) . . ?
C18 C17 H17 118.9 . . ?
C15 C17 C18 122.1(5) . . ?
C15 C17 H17 118.9 . . ?
C11 C5 C4 119.3(5) . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 C11 119.3(5) . . ?
C10 C8 C7 119.4(5) . . ?
C10 C8 C9 119.9(5) . . ?
C7 C8 C9 120.6(5) . . ?
C17 C15 C14 119.3(5) . . ?
C17 C15 C16 120.0(5) . . ?
C14 C15 C16 120.8(6) . . ?
C8 C10 H10 119.0 . . ?
C8 C10 C11 121.9(5) . . ?
C11 C10 H10 119.0 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C16 Tb1 177.9(5) . 4_546 ?
O5 C16 Tb1 61.1(3) . 4_546 ?
O5 C16 C15 120.6(5) . . ?
O5 C16 O6 120.9(5) . . ?
O6 C16 Tb1 59.8(3) . 4_546 ?
O6 C16 C15 118.5(5) . . ?
C5 C11 C12 120.3(5) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 C5 118.8(5) . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.9(5) . . ?
C6 C7 H7 120.1 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.2 . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C21 C20 120.0(6) . . ?
C2 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C9 O4 Tb1 150.2(4) . 6_565 ?
C16 O5 Tb1 92.2(3) . 4_546 ?
C16 O6 Tb1 93.3(4) . 4_546 ?
O4 C9 C8 118.6(5) . . ?
O4 C9 O3 123.8(5) . . ?
O3 C9 C8 117.6(5) . . ?
C9 O3 Tb1 163.8(4) . 2_656 ?
Tb1 O7 H7A 121.0(17) . . ?
C22 O7 Tb1 128.4(6) . . ?
C22 O7 H7A 108.1(19) . . ?
Tb1 O1AA H1AA 138(4) . . ?
C1AA O1AA Tb1 112.1(16) . . ?
C1AA O1AA H1AA 104(3) . . ?
O7 C22 H22A 109.8 . . ?
O7 C22 H22B 109.8 . . ?
O7 C22 H22C 110.5 . . ?
O7 C22 H22D 110.5 . . ?
O7 C22 C23 109.3(11) . . ?
O7 C22 C3BA 106.0(14) . . ?
H22A C22 H22B 108.3 . . ?
H22C C22 H22D 108.7 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C3BA C22 H22C 110.5 . . ?
C3BA C22 H22D 110.5 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(19) . . ?
C25 C24 H24 120.4 . . ?
C24 C23 C22 117.5(11) . . ?
C24 C23 C28 125.4(16) . . ?
C28 C23 C22 116.9(11) . . ?
C23 C28 H28 122.2 . . ?
C23 C28 C27 115.5(19) . . ?
C27 C28 H28 122.2 . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C26 121(2) . . ?
C26 C27 H27 119.3 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 121(2) . . ?
C25 C26 H26 119.7 . . ?
H1WA O1W H1WB 104.5 . . ?
C4AA O0AA H0AB 111.6 . . ?
O1AA C1AA H1AB 111.2 . . ?
O1AA C1AA H1AC 111.2 . . ?
H1AB C1AA H1AC 109.1 . . ?
C2AA C1AA O1AA 102.9(16) . . ?
C2AA C1AA H1AB 111.2 . . ?
C2AA C1AA H1AC 111.2 . . ?
O0AA C4AA H4AA 107.8 . . ?
O0AA C4AA H4AB 107.8 . . ?
O0AA C4AA C8AA 118.2(15) . . ?
H4AA C4AA H4AB 107.1 . . ?
C8AA C4AA H4AA 107.8 . . ?
C8AA C4AA H4AB 107.8 . . ?
C6AA C8AA C4AA 119.9(4) . . ?
C6AA C8AA C5AA 120.0 . . ?
C5AA C8AA C4AA 120.1(4) . . ?
C8AA C6AA H6AA 120.0 . . ?
C9AA C6AA C8AA 120.0 . . ?
C9AA C6AA H6AA 120.0 . . ?
C6AA C9AA H9AA 120.0 . . ?
C6AA C9AA C0BA 120.0 . . ?
C0BA C9AA H9AA 120.0 . . ?
C9AA C0BA H0BA 120.0 . . ?
C1BA C0BA C9AA 120.0 . . ?
C1BA C0BA H0BA 120.0 . . ?
C0BA C1BA H1BA 120.0 . . ?
C5AA C1BA C0BA 120.0 . . ?
C5AA C1BA H1BA 120.0 . . ?
C8AA C5AA H5AA 120.0 . . ?
C1BA C5AA C8AA 120.0 . . ?
C1BA C5AA H5AA 120.0 . . ?
C7AA C0AA H0AA 120.0 . . ?
C7AA C0AA C3AA 120.0 . . ?
C3AA C0AA H0AA 120.0 . . ?
C0AA C7AA H7AA 120.0 . . ?
C0AA C7AA C2AA 120.0 . . ?
C2AA C7AA H7AA 120.0 . . ?
C7AA C2AA C1AA 122.4(16) . . ?
C7AA C2AA C2BA 120.0 . . ?
C2BA C2AA C1AA 117.5(16) . . ?
C2AA C2BA H2BA 120.0 . . ?
C42 C2BA C2AA 120.0 . . ?
C42 C2BA H2BA 120.0 . . ?
C2BA C42 H42 120.0 . . ?
C2BA C42 C3AA 120.0 . . ?
C3AA C42 H42 120.0 . . ?
C0AA C3AA H3AA 120.0 . . ?
C42 C3AA C0AA 120.0 . . ?
C42 C3AA H3AA 120.0 . . ?
Tb1 O1AB H1AD 111.1 . . ?
Tb1 O1AB H1AE 111.4 . . ?
H1AD O1AB H1AE 102.8 . . ?
C25 C7BA H7BA 120.0 . . ?
C25 C7BA C3BA 120.0 . . ?
C3BA C7BA H7BA 120.0 . . ?
C24 C25 H25 121.5 . . ?
C26 C25 C24 117(2) . . ?
C26 C25 H25 121.5 . . ?
C7BA C25 H25A 120.0 . . ?
C7BA C25 C6BA 120.0 . . ?
C6BA C25 H25A 120.0 . . ?
C25 C6BA H6BA 120.0 . . ?
C25 C6BA C5BA 120.0 . . ?
C5BA C6BA H6BA 120.0 . . ?
C6BA C5BA H5BA 120.0 . . ?
C4BA C5BA C6BA 120.0 . . ?
C4BA C5BA H5BA 120.0 . . ?
C5BA C4BA H4BA 120.0 . . ?
C5BA C4BA C3BA 120.0 . . ?
C3BA C4BA H4BA 120.0 . . ?
C7BA C3BA C22 113.6(17) . . ?
C4BA C3BA C22 126.3(17) . . ?
C4BA C3BA C7BA 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 O2 -4.6(5) . . . . ?
Tb1 O1 C1 C2 176.8(5) . . . . ?
Tb1 O2 C1 O1 4.8(6) . . . . ?
Tb1 O2 C1 C2 -176.5(4) . . . . ?
Tb1 O4 C9 C8 -126.7(7) 6_565 . . . ?
Tb1 O4 C9 O3 54.4(12) 6_565 . . . ?
Tb1 O7 C22 C23 97.2(10) . . . . ?
Tb1 O7 C22 C3BA 136.5(12) . . . . ?
Tb1 O1AA C1AA C2AA -139.4(15) . . . . ?
C2 C3 C4 C19 2.4(10) . . . . ?
C2 C3 C4 C5 -176.1(6) . . . . ?
C1 C2 C3 C4 -179.0(6) . . . . ?
C1 C2 C21 C20 177.0(7) . . . . ?
C3 C2 C1 O1 14.8(9) . . . . ?
C3 C2 C1 O2 -163.9(6) . . . . ?
C3 C2 C21 C20 -1.5(12) . . . . ?
C3 C4 C5 C11 179.7(7) . . . . ?
C3 C4 C5 C6 1.8(11) . . . . ?
C13 C12 C18 C19 -176.8(7) . . . . ?
C13 C12 C18 C17 1.5(11) . . . . ?
C13 C12 C11 C5 172.2(7) . . . . ?
C13 C12 C11 C10 -8.4(11) . . . . ?
C19 C18 C17 C15 178.2(7) . . . . ?
C19 C4 C5 C11 1.2(11) . . . . ?
C19 C4 C5 C6 -176.7(7) . . . . ?
C19 C20 C21 C2 1.6(13) . . . . ?
C12 C13 C14 C15 -0.6(12) . . . . ?
C12 C18 C17 C15 -0.1(11) . . . . ?
C18 C19 C4 C3 175.8(6) . . . . ?
C18 C19 C4 C5 -5.7(10) . . . . ?
C18 C19 C20 C21 -177.7(8) . . . . ?
C18 C12 C11 C5 -7.5(11) . . . . ?
C18 C12 C11 C10 171.9(7) . . . . ?
C18 C17 C15 C14 -1.7(11) . . . . ?
C18 C17 C15 C16 -179.8(7) . . . . ?
C4 C19 C18 C12 3.6(10) . . . . ?
C4 C19 C18 C17 -174.6(7) . . . . ?
C4 C19 C20 C21 0.4(12) . . . . ?
C4 C5 C11 C12 5.5(11) . . . . ?
C4 C5 C11 C10 -174.0(7) . . . . ?
C4 C5 C6 C7 175.2(8) . . . . ?
C17 C15 C14 C13 2.1(12) . . . . ?
C17 C15 C16 O5 170.4(7) . . . . ?
C17 C15 C16 O6 -10.2(11) . . . . ?
C8 C10 C11 C12 177.3(7) . . . . ?
C8 C10 C11 C5 -3.3(11) . . . . ?
C8 C7 C6 C5 0.5(13) . . . . ?
C8 C9 O3 Tb1 130.7(12) . . . 2_656 ?
C15 C16 O5 Tb1 178.7(6) . . . 4_546 ?
C15 C16 O6 Tb1 -178.7(6) . . . 4_546 ?
C10 C8 C7 C6 0.3(12) . . . . ?
C10 C8 C9 O4 -6.0(10) . . . . ?
C10 C8 C9 O3 173.0(6) . . . . ?
C14 C13 C12 C18 -1.1(12) . . . . ?
C14 C13 C12 C11 179.1(7) . . . . ?
C14 C15 C16 O5 -7.6(11) . . . . ?
C14 C15 C16 O6 171.7(7) . . . . ?
C16 C15 C14 C13 -179.9(7) . . . . ?
C11 C12 C18 C19 2.9(10) . . . . ?
C11 C12 C18 C17 -178.8(7) . . . . ?
C11 C5 C6 C7 -2.6(12) . . . . ?
C7 C8 C10 C11 1.1(11) . . . . ?
C7 C8 C9 O4 170.0(7) . . . . ?
C7 C8 C9 O3 -11.0(10) . . . . ?
C20 C19 C18 C12 -178.3(7) . . . . ?
C20 C19 C18 C17 3.4(11) . . . . ?
C20 C19 C4 C3 -2.3(10) . . . . ?
C20 C19 C4 C5 176.2(7) . . . . ?
C6 C5 C11 C12 -176.6(7) . . . . ?
C6 C5 C11 C10 3.9(11) . . . . ?
C21 C2 C1 O1 -163.8(6) . . . . ?
C21 C2 C1 O2 17.5(9) . . . . ?
C21 C2 C3 C4 -0.5(10) . . . . ?
O4 C9 O3 Tb1 -50.4(18) . . . 2_656 ?
O5 C16 O6 Tb1 0.6(8) . . . 4_546 ?
O6 C16 O5 Tb1 -0.6(7) . . . 4_546 ?
C9 C8 C10 C11 177.2(7) . . . . ?
C9 C8 C7 C6 -175.8(7) . . . . ?
O7 C22 C23 C24 61(2) . . . . ?
O7 C22 C23 C28 -125.1(17) . . . . ?
O7 C22 C3BA C7BA -74.4(15) . . . . ?
O7 C22 C3BA C4BA 108(2) . . . . ?
O1AA C1AA C2AA C7AA 3(2) . . . . ?
O1AA C1AA C2AA C2BA 178.0(17) . . . . ?
C22 C23 C28 C27 -172.4(19) . . . . ?
C24 C23 C28 C27 1(4) . . . . ?
C23 C24 C25 C26 -2(4) . . . . ?
C23 C28 C27 C26 -8(4) . . . . ?
C28 C27 C26 C25 10(4) . . . . ?
C27 C26 C25 C24 -4(4) . . . . ?
O0AA C4AA C8AA C6AA -166(2) . . . . ?
O0AA C4AA C8AA C5AA 13(4) . . . . ?
C1AA C2AA C2BA C42 -175(2) . . . . ?
C4AA C8AA C6AA C9AA 178(3) . . . . ?
C4AA C8AA C5AA C1BA -178(3) . . . . ?
C8AA C6AA C9AA C0BA 0.0 . . . . ?
C6AA C8AA C5AA C1BA 0.0 . . . . ?
C6AA C9AA C0BA C1BA 0.0 . . . . ?
C9AA C0BA C1BA C5AA 0.0 . . . . ?
C0BA C1BA C5AA C8AA 0.0 . . . . ?
C5AA C8AA C6AA C9AA 0.0 . . . . ?
C0AA C7AA C2AA C1AA 175(2) . . . . ?
C0AA C7AA C2AA C2BA 0.0 . . . . ?
C7AA C0AA C3AA C42 0.0 . . . . ?
C7AA C2AA C2BA C42 0.0 . . . . ?
C2AA C2BA C42 C3AA 0.0 . . . . ?
C2BA C42 C3AA C0AA 0.0 . . . . ?
C3AA C0AA C7AA C2AA 0.0 . . . . ?
C7BA C25 C6BA C5BA 0.0 . . . . ?
C25 C24 C23 C22 177.6(19) . . . . ?
C25 C24 C23 C28 4(4) . . . . ?
C25 C7BA C3BA C22 -178(3) . . . . ?
C25 C7BA C3BA C4BA 0.0 . . . . ?
C25 C6BA C5BA C4BA 0.0 . . . . ?
C6BA C5BA C4BA C3BA 0.0 . . . . ?
C5BA C4BA C3BA C22 178(3) . . . . ?
C5BA C4BA C3BA C7BA 0.0 . . . . ?
C3BA C7BA C25 C6BA 0.0 . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.750 0.228 1576 376 ' '
2 -0.021 0.250 0.729 1576 376 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form



_vrf_CHEMW03_1e                  
;

PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10 
RESPONSE: This is a consequence of the use of SQUEEZE. Final formula was 
calculated from the TGA combined with elemental analysis data. 
;


_vrf_DENSD01_1e                  
;

PROBLEM: The ratio of the submitted crystal density and that
         calculated from the formula is outside 
         the range 0.90 <> 1.10 
RESPONSE: See SQUEEZE above.

;

_vrf_PLAT046_1e                  
;

PROBLEM: Reported Z, MW and D(calc) are Inconsistent
RESPONSE: See SQUEEZE above.
;

_vrf_PLAT411_1e                  
;

PROBLEM: Short Inter H...H Contact
RESPONSE: The short H-H distance between coordinated benzyl 
          alcoho and free benzyl alcohol.
;

# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1553538'
_audit_update_record             
;
2017-09-29 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_audit_creation_date             2017-09-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '[Eu(C21H9O6)(C4H9NO)2],0.5(C4H9NO),15(H2O)'
_chemical_formula_sum            'C31 H61.5 Eu N2.5 O23.5'
_chemical_formula_weight         996.28
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.329(2)
_cell_length_b                   13.2671(14)
_cell_length_c                   26.0537(19)
_cell_angle_alpha                90
_cell_angle_beta                 113.565(9)
_cell_angle_gamma                90
_cell_volume                     8658.8(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.6283
_cell_measurement_theta_min      3.2509
_shelx_estimated_absorpt_T_max   0.298
_shelx_estimated_absorpt_T_min   0.094
_exptl_absorpt_coefficient_mu    10.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14902
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        64.880
_diffrn_reflns_theta_max         64.880
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4766
_reflns_number_total             7101
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.000056(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0885P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1508
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Restrained distances
 N26B-C27 \\sim N26B-C28 \\sim N2B-C28 \\sim N2B-C29
 with sigma of 0.02
 N26B-C0AA \\sim N2B-C26A
 with sigma of 0.02
 C27-C26A \\sim C29-C0AA
 with sigma of 0.02
 O8-C26A \\sim O8-C0AA
 with sigma of 0.02
 N1AB-C24 \\sim N1AB-C25 \\sim N1AA-C24 \\sim N1AA-C23
 with sigma of 0.02
 O7-C22A \\sim O7-C22B
 with sigma of 0.02
 N1AA-C22B \\sim N1AB-C22A
 with sigma of 0.02
 C25-C22B \\sim C23-C22A
 with sigma of 0.02
3. Others
 Fixed Sof: N26B(0.4) H29A(0.6) H29B(0.6) H29C(0.6) H29D(0.4) H29E(0.4)
 H29F(0.4) H27D(0.4) H27E(0.4) H27F(0.4) H27A(0.6) H27B(0.6) H27C(0.6)
 H28D(0.4) H28E(0.4) H28F(0.4) H28A(0.6) H28B(0.6) H28C(0.6) N2B(0.6) O1B(0.2)
 C22B(0.27) C25(0.67) H25D(0.3) H25F(0.3) H25E(0.3) H25A(0.37) H25B(0.37)
 H25C(0.37) C23(0.67) H23D(0.3) H23E(0.3) H23F(0.3) H23A(0.37) H23B(0.37)
 H23C(0.37) C24(0.67) H24A(0.37) H24B(0.37) H24C(0.37) H24D(0.3) H24E(0.3)
 H24F(0.3) C26A(0.6) C0AA(0.4) N1AB(0.4) N1AA(0.27) C22A(0.4)
4.a Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C29(H29D,H29E,H29F), C27(H27D,H27E,H27F), C27(H27A,H27B,
 H27C), C28(H28D,H28E,H28F), C28(H28A,H28B,H28C), C25(H25D,H25F,H25E), C25(H25A,
 H25B,H25C), C23(H23D,H23E,H23F), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C24(H24D,H24E,H24F)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C9(H9), C4(H4), C16(H16), C3(H3), C17(H17), C13(H13),
 C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.05777(2) 0.68383(3) 0.04138(2) 0.04502(16) Uani 1 1 d . . . . .
O2 O 0.12042(17) 0.8225(4) 0.0796(2) 0.0645(14) Uani 1 1 d . . . . .
O1 O 0.13199(17) 0.7335(4) 0.01451(19) 0.0609(13) Uani 1 1 d . . . . .
C1 C 0.1475(3) 0.7992(6) 0.0525(3) 0.0581(19) Uani 1 1 d . . . . .
C18 C 0.4231(2) 1.0392(6) 0.0771(3) 0.0506(17) Uani 1 1 d . . . . .
C7 C 0.2247(2) 0.9001(6) 0.1143(3) 0.0561(19) Uani 1 1 d . . . . .
H7 H 0.207659 0.904525 0.138760 0.067 Uiso 1 1 calc R . . . .
C21 C 0.3510(2) 0.9907(6) 0.1043(3) 0.0551(18) Uani 1 1 d . . . . .
C6 C 0.2752(2) 0.9449(6) 0.1294(3) 0.0563(18) Uani 1 1 d . . . . .
C20 C 0.3763(2) 0.9878(6) 0.0661(3) 0.0562(18) Uani 1 1 d . . . . .
H20 H 0.361064 0.950569 0.033197 0.067 Uiso 1 1 calc R . . . .
C5 C 0.2994(2) 0.9405(6) 0.0905(3) 0.0526(17) Uani 1 1 d . . . . .
C9 C 0.2832(3) 0.9896(8) 0.2265(3) 0.091(3) Uani 1 1 d . . . . .
H9 H 0.250717 0.957773 0.218744 0.109 Uiso 1 1 calc R . . . .
C4 C 0.2725(3) 0.8919(6) 0.0398(3) 0.063(2) Uani 1 1 d . . . . .
H4 H 0.287733 0.890395 0.013598 0.076 Uiso 1 1 calc R . . . .
C2 C 0.2003(2) 0.8508(6) 0.0651(3) 0.0539(18) Uani 1 1 d . . . . .
C16 C 0.4250(3) 1.0922(7) 0.1654(3) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.442187 1.125816 0.199239 0.092 Uiso 1 1 calc R . . . .
C15 C 0.3764(2) 1.0423(6) 0.1550(3) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.3038(3) 0.9927(6) 0.1843(3) 0.063(2) Uani 1 1 d . . . . .
C3 C 0.2245(3) 0.8463(6) 0.0274(3) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.207933 0.812188 -0.006384 0.077 Uiso 1 1 calc R . . . .
C17 C 0.4474(3) 1.0921(7) 0.1267(3) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.478874 1.127514 0.133857 0.085 Uiso 1 1 calc R . . . .
C11 C 0.3563(2) 1.0814(6) 0.2892(3) 0.059(2) Uani 1 1 d . . . . .
C13 C 0.3781(2) 1.0865(6) 0.2499(3) 0.0567(19) Uani 1 1 d . . . . .
H13 H 0.410300 1.120063 0.258546 0.068 Uiso 1 1 calc R . . . .
C14 C 0.3526(2) 1.0420(6) 0.1970(3) 0.0564(19) Uani 1 1 d . . . . .
C19 C 0.4488(2) 1.0336(6) 0.0349(3) 0.0538(18) Uani 1 1 d . . . . .
C10 C 0.3092(3) 1.0311(8) 0.2771(3) 0.087(3) Uani 1 1 d . . . . .
H10 H 0.295217 1.025713 0.304206 0.105 Uiso 1 1 calc R . . . .
O5 O 0.42822(17) 1.1743(4) 0.35762(17) 0.0589(13) Uani 1 1 d . . . . .
O3 O 0.43355(17) 0.9666(4) -0.00114(18) 0.0595(13) Uani 1 1 d . . . . .
O4 O 0.48124(17) 1.1022(4) 0.03799(19) 0.0647(14) Uani 1 1 d . . . . .
O6 O 0.36837(18) 1.1048(4) 0.38374(17) 0.0688(15) Uani 1 1 d . . . . .
C12 C 0.3866(3) 1.1245(6) 0.3469(3) 0.0568(19) Uani 1 1 d . . . . .
O7 O 0.0020(2) 0.8203(5) 0.0408(3) 0.0923(19) Uani 1 1 d D . . . .
O8 O 0.0128(2) 0.7233(6) -0.0553(2) 0.0915(19) Uani 1 1 d D . . . .
N26B N -0.0330(8) 0.6602(17) -0.1397(7) 0.105(7) Uiso 0.4 1 d D . P A 2
C29 C 0.0509(5) 0.7347(12) -0.1296(5) 0.153(5) Uani 1 1 d D . . . .
H29A H 0.060568 0.731523 -0.161215 0.230 Uiso 0.6 1 calc R . P B 1
H29B H 0.046723 0.803842 -0.121336 0.230 Uiso 0.6 1 calc R . P B 1
H29C H 0.078498 0.704051 -0.097770 0.230 Uiso 0.6 1 calc R . P B 1
H29D H 0.037377 0.710604 -0.167521 0.230 Uiso 0.4 1 calc R . P C 2
H29E H 0.055077 0.806562 -0.129386 0.230 Uiso 0.4 1 calc R . P C 2
H29F H 0.084908 0.703969 -0.108593 0.230 Uiso 0.4 1 calc R . P C 2
C27 C -0.0695(5) 0.6270(12) -0.1113(5) 0.178(7) Uani 1 1 d D . . . .
H27D H -0.100381 0.594079 -0.138215 0.268 Uiso 0.4 1 calc R . P A 2
H27E H -0.050610 0.581008 -0.081478 0.268 Uiso 0.4 1 calc R . P A 2
H27F H -0.080384 0.684828 -0.096431 0.268 Uiso 0.4 1 calc R . P A 2
H27A H -0.084006 0.601093 -0.148868 0.268 Uiso 0.6 1 calc R . P A 1
H27B H -0.063295 0.572315 -0.085327 0.268 Uiso 0.6 1 calc R . P A 1
H27C H -0.094212 0.673712 -0.106708 0.268 Uiso 0.6 1 calc R . P A 1
C28 C -0.0384(8) 0.6333(14) -0.1990(5) 0.229(10) Uani 1 1 d D . . . .
H28D H -0.072169 0.600824 -0.218885 0.343 Uiso 0.4 1 calc R . P A 2
H28E H -0.036487 0.693616 -0.218442 0.343 Uiso 0.4 1 calc R . P A 2
H28F H -0.010064 0.588527 -0.196809 0.343 Uiso 0.4 1 calc R . P A 2
H28A H -0.021952 0.637171 -0.225299 0.343 Uiso 0.6 1 calc R . P A 1
H28B H -0.045338 0.564019 -0.193545 0.343 Uiso 0.6 1 calc R . P A 1
H28C H -0.071454 0.670013 -0.213262 0.343 Uiso 0.6 1 calc R . P A 1
N2B N -0.0011(6) 0.6789(13) -0.1431(6) 0.135(6) Uiso 0.6 1 d D . P A 1
O1B O -0.088(2) 0.857(5) 0.023(2) 0.165(18) Uiso 0.2 1 d . . P D 3
C22B C -0.0330(11) 0.878(2) 0.0272(12) 0.074(9) Uiso 0.27 1 d D . P E 2
C25 C -0.0687(9) 0.9232(17) -0.0280(12) 0.29(2) Uani 0.67 1 d D . P . .
H25D H -0.093345 0.968859 -0.022341 0.441 Uiso 0.3 1 calc R . P E 2
H25F H -0.047428 0.959075 -0.043665 0.441 Uiso 0.3 1 calc R . P E 2
H25E H -0.088103 0.870524 -0.053124 0.441 Uiso 0.3 1 calc R . P E 2
H25A H -0.096714 0.970009 -0.047648 0.441 Uiso 0.37 1 calc R . P E 1
H25B H -0.038041 0.937683 -0.035971 0.441 Uiso 0.37 1 calc R . P E 1
H25C H -0.080715 0.855795 -0.039787 0.441 Uiso 0.37 1 calc R . P E 1
C23 C -0.0180(15) 0.877(2) 0.1154(11) 0.28(2) Uani 0.67 1 d D . P . .
H23D H -0.030548 0.904162 0.142024 0.427 Uiso 0.3 1 calc R . P E 2
H23E H -0.020691 0.804482 0.115267 0.427 Uiso 0.3 1 calc R . P E 2
H23F H 0.018520 0.895764 0.125499 0.427 Uiso 0.3 1 calc R . P E 2
H23A H -0.039792 0.931190 0.118459 0.427 Uiso 0.37 1 calc R . P E 1
H23B H -0.031620 0.814053 0.122782 0.427 Uiso 0.37 1 calc R . P E 1
H23C H 0.018017 0.885951 0.142049 0.427 Uiso 0.37 1 calc R . P E 1
C24 C -0.0895(11) 1.007(2) 0.0453(11) 0.28(2) Uani 0.67 1 d D . P . .
H24A H -0.112517 1.038193 0.010694 0.420 Uiso 0.37 1 calc R . P E 1
H24B H -0.110695 0.973630 0.061823 0.420 Uiso 0.37 1 calc R . P E 1
H24C H -0.068148 1.058381 0.070471 0.420 Uiso 0.37 1 calc R . P E 1
H24D H -0.097575 1.020335 0.077322 0.420 Uiso 0.3 1 calc R . P E 2
H24E H -0.072581 1.065580 0.037682 0.420 Uiso 0.3 1 calc R . P E 2
H24F H -0.121912 0.993210 0.013430 0.420 Uiso 0.3 1 calc R . P E 2
C26A C -0.0158(6) 0.6816(13) -0.1001(6) 0.091(5) Uiso 0.6 1 d D . P A 1
C0AA C 0.0109(8) 0.7069(18) -0.1025(8) 0.088(7) Uiso 0.4 1 d D . P A 2
N1AB N -0.0539(12) 0.933(2) 0.0342(13) 0.120(9) Uiso 0.4 1 d D . P E 1
N1AA N -0.0521(16) 0.917(3) 0.0571(15) 0.139(17) Uiso 0.27 1 d D . P E 2
C22A C -0.0192(10) 0.8747(19) 0.0584(10) 0.080(6) Uiso 0.4 1 d D . P E 1


_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 O2 2.438(4) . ?
Eu1 O1 2.485(4) . ?
Eu1 C1 2.806(7) . ?
Eu1 O5 2.506(4) 4_545 ?
Eu1 O3 2.311(5) 7_565 ?
Eu1 O4 2.325(4) 3_445 ?
Eu1 O6 2.414(5) 4_545 ?
Eu1 C12 2.804(7) 4_545 ?
Eu1 O7 2.362(6) . ?
Eu1 O8 2.377(5) . ?
O2 C1 1.249(7) . ?
O1 C1 1.258(8) . ?
C1 C2 1.510(9) . ?
C18 C20 1.375(8) . ?
C18 C17 1.386(9) . ?
C18 C19 1.523(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.406(8) . ?
C7 C2 1.353(9) . ?
C21 C20 1.424(8) . ?
C21 C5 1.468(8) . ?
C21 C15 1.402(9) . ?
C6 C5 1.415(8) . ?
C6 C8 1.470(9) . ?
C20 H20 0.9300 . ?
C5 C4 1.388(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.420(8) . ?
C9 C10 1.342(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.361(8) . ?
C2 C3 1.389(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.409(8) . ?
C16 C17 1.375(8) . ?
C15 C14 1.479(8) . ?
C8 C14 1.401(8) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C11 C13 1.377(8) . ?
C11 C10 1.370(9) . ?
C11 C12 1.510(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.402(9) . ?
C19 O3 1.238(8) . ?
C19 O4 1.252(8) . ?
C10 H10 0.9300 . ?
O5 C12 1.246(8) . ?
O6 C12 1.273(7) . ?
O7 C22B 1.16(2) . ?
O7 C22A 1.13(2) . ?
O8 C26A 1.245(15) . ?
O8 C0AA 1.231(17) . ?
N26B C27 1.524(14) . ?
N26B C28 1.535(14) . ?
N26B C0AA 1.353(18) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C29 N2B 1.515(13) . ?
C29 C0AA 1.565(18) . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C26A 1.555(16) . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 N2B 1.529(13) . ?
N2B C26A 1.334(16) . ?
C22B C25 1.50(3) . ?
C22B N1AA 1.22(3) . ?
C25 H25D 0.9600 . ?
C25 H25F 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 N1AB 1.51(2) . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 N1AA 1.53(2) . ?
C23 C22A 1.47(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C24 N1AB 1.50(2) . ?
C24 N1AA 1.52(2) . ?
N1AB C22A 1.19(2) . ?

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
O2 Eu1 O1 52.82(15) . . ?
O2 Eu1 C1 26.38(17) . . ?
O2 Eu1 O5 79.72(16) . 4_545 ?
O2 Eu1 C12 77.7(2) . 4_545 ?
O1 Eu1 C1 26.63(16) . . ?
O1 Eu1 O5 120.65(15) . 4_545 ?
O1 Eu1 C12 101.66(17) . 4_545 ?
O5 Eu1 C1 99.14(18) 4_545 . ?
O5 Eu1 C12 26.39(16) 4_545 4_545 ?
O3 Eu1 O2 130.87(14) 7_565 . ?
O3 Eu1 O1 81.83(16) 7_565 . ?
O3 Eu1 C1 105.89(18) 7_565 . ?
O3 Eu1 O5 115.64(16) 7_565 4_545 ?
O3 Eu1 O4 80.47(16) 7_565 3_445 ?
O3 Eu1 O6 77.72(17) 7_565 4_545 ?
O3 Eu1 C12 96.7(2) 7_565 4_545 ?
O3 Eu1 O7 147.4(2) 7_565 . ?
O3 Eu1 O8 79.2(2) 7_565 . ?
O4 Eu1 O2 147.26(15) 3_445 . ?
O4 Eu1 O1 159.39(16) 3_445 . ?
O4 Eu1 C1 173.58(19) 3_445 . ?
O4 Eu1 O5 76.94(15) 3_445 4_545 ?
O4 Eu1 O6 106.11(18) 3_445 4_545 ?
O4 Eu1 C12 90.85(18) 3_445 4_545 ?
O4 Eu1 O7 77.81(19) 3_445 . ?
O4 Eu1 O8 89.19(18) 3_445 . ?
O6 Eu1 O2 76.92(19) 4_545 . ?
O6 Eu1 O1 80.20(16) 4_545 . ?
O6 Eu1 C1 74.9(2) 4_545 . ?
O6 Eu1 O5 53.30(14) 4_545 4_545 ?
O6 Eu1 C12 26.93(16) 4_545 4_545 ?
C12 Eu1 C1 87.6(2) 4_545 . ?
O7 Eu1 O2 76.70(19) . . ?
O7 Eu1 O1 113.1(2) . . ?
O7 Eu1 C1 96.7(2) . . ?
O7 Eu1 O5 82.7(2) . 4_545 ?
O7 Eu1 O6 131.8(2) . 4_545 ?
O7 Eu1 C12 107.6(2) . 4_545 ?
O7 Eu1 O8 76.4(2) . . ?
O8 Eu1 O2 104.4(2) . . ?
O8 Eu1 O1 77.16(18) . . ?
O8 Eu1 C1 92.8(2) . . ?
O8 Eu1 O5 157.01(19) . 4_545 ?
O8 Eu1 O6 149.61(19) . 4_545 ?
O8 Eu1 C12 175.9(2) . 4_545 ?
C1 O2 Eu1 93.5(4) . . ?
C1 O1 Eu1 91.1(3) . . ?
O2 C1 Eu1 60.1(3) . . ?
O2 C1 O1 121.8(6) . . ?
O2 C1 C2 119.7(6) . . ?
O1 C1 Eu1 62.3(3) . . ?
O1 C1 C2 118.6(5) . . ?
C2 C1 Eu1 171.7(5) . . ?
C20 C18 C17 120.4(5) . . ?
C20 C18 C19 118.9(6) . . ?
C17 C18 C19 120.7(5) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C2 C7 C6 121.8(5) . . ?
C20 C21 C5 120.3(6) . . ?
C15 C21 C20 118.5(5) . . ?
C15 C21 C5 121.2(5) . . ?
C7 C6 C5 117.9(6) . . ?
C7 C6 C8 122.3(5) . . ?
C5 C6 C8 119.7(5) . . ?
C18 C20 C21 120.8(6) . . ?
C18 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C6 C5 C21 118.9(6) . . ?
C4 C5 C21 122.3(5) . . ?
C4 C5 C6 118.7(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C10 C9 C8 122.1(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.2 . . ?
C7 C2 C1 119.5(5) . . ?
C7 C2 C3 119.8(6) . . ?
C3 C2 C1 120.7(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C17 C16 C15 121.5(6) . . ?
C21 C15 C16 119.0(5) . . ?
C21 C15 C14 119.8(5) . . ?
C16 C15 C14 121.2(6) . . ?
C9 C8 C6 121.3(6) . . ?
C14 C8 C6 121.0(5) . . ?
C14 C8 C9 117.7(6) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C13 C11 C12 119.6(6) . . ?
C10 C11 C13 120.0(6) . . ?
C10 C11 C12 120.2(5) . . ?
C11 C13 H13 119.4 . . ?
C11 C13 C14 121.1(6) . . ?
C14 C13 H13 119.4 . . ?
C8 C14 C15 119.1(6) . . ?
C8 C14 C13 118.8(5) . . ?
C13 C14 C15 122.1(5) . . ?
O3 C19 C18 118.1(6) . . ?
O3 C19 O4 125.8(5) . . ?
O4 C19 C18 115.9(6) . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 O5 Eu1 90.2(3) . 4 ?
C19 O3 Eu1 154.2(5) . 7_565 ?
C19 O4 Eu1 161.0(5) . 3 ?
C12 O6 Eu1 93.8(4) . 4 ?
C11 C12 Eu1 173.8(6) . 4 ?
O5 C12 Eu1 63.4(3) . 4 ?
O5 C12 C11 120.8(5) . . ?
O5 C12 O6 122.5(6) . . ?
O6 C12 Eu1 59.2(3) . 4 ?
O6 C12 C11 116.7(6) . . ?
C22B O7 Eu1 162.7(17) . . ?
C22A O7 Eu1 156.9(14) . . ?
C26A O8 Eu1 139.5(9) . . ?
C0AA O8 Eu1 144.9(13) . . ?
C27 N26B C28 127.0(16) . . ?
C0AA N26B C27 110.5(11) . . ?
C0AA N26B C28 121.9(14) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
N2B C29 H29A 109.5 . . ?
N2B C29 H29B 109.5 . . ?
N2B C29 H29C 109.5 . . ?
C0AA C29 H29D 109.5 . . ?
C0AA C29 H29E 109.5 . . ?
C0AA C29 H29F 109.5 . . ?
N26B C27 H27D 109.5 . . ?
N26B C27 H27E 109.5 . . ?
N26B C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26A C27 H27A 109.5 . . ?
C26A C27 H27B 109.5 . . ?
C26A C27 H27C 109.5 . . ?
N26B C28 H28D 109.5 . . ?
N26B C28 H28E 109.5 . . ?
N26B C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2B C28 H28A 109.5 . . ?
N2B C28 H28B 109.5 . . ?
N2B C28 H28C 109.5 . . ?
C29 N2B C28 128.4(14) . . ?
C26A N2B C29 111.2(11) . . ?
C26A N2B C28 120.0(13) . . ?
O7 C22B C25 134(2) . . ?
O7 C22B N1AA 127(2) . . ?
N1AA C22B C25 99(2) . . ?
C22B C25 H25D 109.5 . . ?
C22B C25 H25F 109.5 . . ?
C22B C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25F C25 H25E 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1AB C25 H25A 109.5 . . ?
N1AB C25 H25B 109.5 . . ?
N1AB C25 H25C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1AA C23 H23D 109.5 . . ?
N1AA C23 H23E 109.5 . . ?
N1AA C23 H23F 109.5 . . ?
C22A C23 H23A 109.5 . . ?
C22A C23 H23B 109.5 . . ?
C22A C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
N1AB C24 H24A 109.5 . . ?
N1AB C24 H24B 109.5 . . ?
N1AB C24 H24C 109.5 . . ?
N1AA C24 H24D 109.5 . . ?
N1AA C24 H24E 109.5 . . ?
N1AA C24 H24F 109.5 . . ?
O8 C26A C27 125.1(12) . . ?
O8 C26A N2B 120.9(12) . . ?
N2B C26A C27 114.0(12) . . ?
O8 C0AA N26B 117.8(14) . . ?
O8 C0AA C29 130.7(16) . . ?
N26B C0AA C29 111.4(13) . . ?
C24 N1AB C25 110(2) . . ?
C22A N1AB C25 109.3(16) . . ?
C22A N1AB C24 140(3) . . ?
C22B N1AA C23 103.9(18) . . ?
C22B N1AA C24 129(2) . . ?
C24 N1AA C23 125(3) . . ?
O7 C22A C23 128(2) . . ?
O7 C22A N1AB 129(2) . . ?
N1AB C22A C23 102(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O2 C1 O1 9.6(8) . . . . ?
Eu1 O2 C1 C2 -170.5(6) . . . . ?
Eu1 O1 C1 O2 -9.4(8) . . . . ?
Eu1 O1 C1 C2 170.7(6) . . . . ?
Eu1 O5 C12 C11 -174.8(6) 4 . . . ?
Eu1 O5 C12 O6 3.2(7) 4 . . . ?
Eu1 O6 C12 C11 174.7(6) 4 . . . ?
Eu1 O6 C12 O5 -3.3(8) 4 . . . ?
Eu1 O7 C22B C25 -32(9) . . . . ?
Eu1 O7 C22B N1AA 145(5) . . . . ?
Eu1 O7 C22A C23 -1(6) . . . . ?
Eu1 O7 C22A N1AB -168(2) . . . . ?
Eu1 O8 C26A C27 57(2) . . . . ?
Eu1 O8 C26A N2B -121.6(15) . . . . ?
Eu1 O8 C0AA N26B 114(2) . . . . ?
Eu1 O8 C0AA C29 -68(3) . . . . ?
O2 C1 C2 C7 17.9(11) . . . . ?
O2 C1 C2 C3 -163.4(7) . . . . ?
O1 C1 C2 C7 -162.1(7) . . . . ?
O1 C1 C2 C3 16.5(11) . . . . ?
C1 C2 C3 C4 -178.9(8) . . . . ?
C18 C19 O3 Eu1 -106.0(9) . . . 7_565 ?
C18 C19 O4 Eu1 133.7(11) . . . 3 ?
C7 C6 C5 C21 177.2(7) . . . . ?
C7 C6 C5 C4 -0.5(11) . . . . ?
C7 C6 C8 C9 4.5(13) . . . . ?
C7 C6 C8 C14 -176.2(8) . . . . ?
C7 C2 C3 C4 -0.3(13) . . . . ?
C21 C5 C4 C3 -179.5(8) . . . . ?
C21 C15 C14 C8 -2.2(12) . . . . ?
C21 C15 C14 C13 175.6(8) . . . . ?
C6 C7 C2 C1 176.6(7) . . . . ?
C6 C7 C2 C3 -2.0(12) . . . . ?
C6 C5 C4 C3 -1.8(12) . . . . ?
C6 C8 C14 C15 -2.3(12) . . . . ?
C6 C8 C14 C13 179.8(7) . . . . ?
C20 C18 C17 C16 0.8(13) . . . . ?
C20 C18 C19 O3 -15.5(10) . . . . ?
C20 C18 C19 O4 160.0(7) . . . . ?
C20 C21 C5 C6 -179.9(7) . . . . ?
C20 C21 C5 C4 -2.3(12) . . . . ?
C20 C21 C15 C16 2.2(12) . . . . ?
C20 C21 C15 C14 -176.6(7) . . . . ?
C5 C21 C20 C18 176.3(7) . . . . ?
C5 C21 C15 C16 -177.8(8) . . . . ?
C5 C21 C15 C14 3.3(12) . . . . ?
C5 C6 C8 C9 -173.6(8) . . . . ?
C5 C6 C8 C14 5.7(12) . . . . ?
C5 C4 C3 C2 2.3(13) . . . . ?
C9 C8 C14 C15 177.0(8) . . . . ?
C9 C8 C14 C13 -0.8(12) . . . . ?
C2 C7 C6 C5 2.4(12) . . . . ?
C2 C7 C6 C8 -175.7(8) . . . . ?
C16 C15 C14 C8 179.0(8) . . . . ?
C16 C15 C14 C13 -3.2(13) . . . . ?
C15 C21 C20 C18 -3.8(11) . . . . ?
C15 C21 C5 C6 0.1(11) . . . . ?
C15 C21 C5 C4 177.8(8) . . . . ?
C15 C16 C17 C18 -2.3(14) . . . . ?
C8 C6 C5 C21 -4.6(11) . . . . ?
C8 C6 C5 C4 177.7(8) . . . . ?
C8 C9 C10 C11 2.2(16) . . . . ?
C17 C18 C20 C21 2.3(12) . . . . ?
C17 C18 C19 O3 162.1(7) . . . . ?
C17 C18 C19 O4 -22.4(11) . . . . ?
C17 C16 C15 C21 0.7(14) . . . . ?
C17 C16 C15 C14 179.6(8) . . . . ?
C11 C13 C14 C15 -177.1(8) . . . . ?
C11 C13 C14 C8 0.7(12) . . . . ?
C13 C11 C10 C9 -2.3(15) . . . . ?
C13 C11 C12 O5 8.0(11) . . . . ?
C13 C11 C12 O6 -170.1(7) . . . . ?
C19 C18 C20 C21 179.9(7) . . . . ?
C19 C18 C17 C16 -176.8(8) . . . . ?
C10 C9 C8 C6 178.7(9) . . . . ?
C10 C9 C8 C14 -0.6(15) . . . . ?
C10 C11 C13 C14 0.8(13) . . . . ?
C10 C11 C12 O5 -176.7(8) . . . . ?
C10 C11 C12 O6 5.2(12) . . . . ?
O3 C19 O4 Eu1 -51.2(18) . . . 3 ?
O4 C19 O3 Eu1 78.9(13) . . . 7_565 ?
C12 C11 C13 C14 176.1(7) . . . . ?
C12 C11 C10 C9 -177.6(9) . . . . ?
O7 C22B N1AA C23 2(6) . . . . ?
O7 C22B N1AA C24 166(4) . . . . ?
C29 N2B C26A O8 -2(2) . . . . ?
C29 N2B C26A C27 179.2(14) . . . . ?
C27 N26B C0AA O8 -6(3) . . . . ?
C27 N26B C0AA C29 175.8(17) . . . . ?
C28 N26B C0AA O8 -178(2) . . . . ?
C28 N26B C0AA C29 4(3) . . . . ?
C28 N2B C26A O8 -176.2(16) . . . . ?
C28 N2B C26A C27 5(2) . . . . ?
C25 C22B N1AA C23 -180(3) . . . . ?
C25 C22B N1AA C24 -16(6) . . . . ?
C25 N1AB C22A O7 2(5) . . . . ?
C25 N1AB C22A C23 -168(3) . . . . ?
C24 N1AB C22A O7 177(4) . . . . ?
C24 N1AB C22A C23 7(6) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.108 0.242 3839 872 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



# start Validation Reply Form



_vrf_CHEMW03_2a                  
;

PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10 
RESPONSE: This is a consequence of the use of SQUEEZE. Final formula was 
calculated from the TGA combined with elemental analysis data. 
;


_vrf_DENSD01_2a                  
;

PROBLEM: The ratio of the submitted crystal density and that
         calculated from the formula is outside 
         the range 0.90 <> 1.10 
RESPONSE: See SQUEEZE above.

;

_vrf_PLAT046_2a                  
;

PROBLEM: Reported Z, MW and D(calc) are Inconsistent
RESPONSE: See SQUEEZE above.
;


# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1553537'
_audit_update_record             
;
2017-09-29 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'[Eu(C21H9O6)(C4H9NO)(H2O)],1.5(C4H9NO),19(H2O)'
_chemical_formula_sum            'C31 H71.5 Eu N2.5 O28.5'
_chemical_formula_weight         1086.78
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.683(3)
_cell_length_b                   16.2849(15)
_cell_length_c                   26.745(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.951(12)
_cell_angle_gamma                90
_cell_volume                     10300.5(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4776
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.2132
_cell_measurement_theta_min      3.2923
_shelx_estimated_absorpt_T_max   0.297
_shelx_estimated_absorpt_T_min   0.105
_exptl_absorpt_coefficient_mu    8.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19279
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        65.311
_diffrn_reflns_theta_max         65.311
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5780
_reflns_number_total             8565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.000064(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1249P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1-C25
 1.5 with sigma of 0.02
 C22-C23
 1.5 with sigma of 0.02
 N1'-C22' \\sim N1-C22
 with sigma of 0.02
 O8-C22 \\sim O8-C22'
 with sigma of 0.02
 N1'-C24 \\sim N1'-C23 \\sim N1-C24 \\sim N1-C25
 with sigma of 0.02
 C25-C22' \\sim C23-C22
 with sigma of 0.02
3. Others
 Fixed Sof: H23A(0.67) H23B(0.67) H23C(0.67) H23D(0.33) H23E(0.33) H23F(0.33)
 H25A(0.67) H25B(0.67) H25C(0.67) H25D(0.33) H25E(0.33) H25F(0.33) N1(0.67)
 C22(0.67) H24A(0.67) H24B(0.67) H24C(0.67) H24D(0.33) H24E(0.33) H24F(0.33)
 C22'(0.33) N1'(0.33)
4.a Riding coordinates:
 O7(H7A,H7B), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F)
4.b Me refined with riding coordinates:
 C25(H25D,H25E,H25F), C24(H24D,H24E,H24F)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C20(H20), C4(H4), C13(H13), C9(H9), C10(H10), C17(H17),
 C3(H3)
4.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.06331(2) 0.35707(3) 0.05395(2) 0.0514(2) Uani 1 1 d . . . . .
O1 O 0.0758(2) 0.3837(4) 0.1490(2) 0.0603(13) Uani 1 1 d . . . . .
O2 O 0.1373(2) 0.4400(4) 0.12003(19) 0.0694(15) Uani 1 1 d . . . . .
C1 C 0.1172(3) 0.4292(5) 0.1558(3) 0.059(2) Uani 1 1 d . . . . .
C7 C 0.1231(3) 0.4698(5) 0.2485(3) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.091985 0.436223 0.242520 0.073 Uiso 1 1 calc R . . . .
C2 C 0.1439(3) 0.4764(6) 0.2086(3) 0.063(2) Uani 1 1 d . . . . .
C15 C 0.1970(3) 0.5988(6) 0.3984(3) 0.065(2) Uani 1 1 d . . . . .
C16 C 0.2246(4) 0.6435(6) 0.4481(3) 0.081(3) Uani 1 1 d . . . . .
H16 H 0.210352 0.639237 0.475005 0.097 Uiso 1 1 calc R . . . .
C20 C 0.2679(4) 0.6561(5) 0.3699(3) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.283225 0.660656 0.343709 0.080 Uiso 1 1 calc R . . . .
C11 C 0.0787(3) 0.4919(5) 0.4203(3) 0.056(2) Uani 1 1 d . . . . .
C4 C 0.2150(4) 0.5696(7) 0.2663(3) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.245175 0.604783 0.271351 0.099 Uiso 1 1 calc R . . . .
C6 C 0.1474(3) 0.5122(5) 0.2983(3) 0.059(2) Uani 1 1 d . . . . .
C5 C 0.1937(3) 0.5612(5) 0.3072(3) 0.062(2) Uani 1 1 d . . . . .
C8 C 0.1225(3) 0.5051(5) 0.3396(3) 0.061(2) Uani 1 1 d . . . . .
C13 C 0.1236(3) 0.5417(5) 0.4283(3) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.139080 0.571756 0.460331 0.073 Uiso 1 1 calc R . . . .
C9 C 0.0773(4) 0.4551(6) 0.3331(3) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.060984 0.425531 0.301032 0.087 Uiso 1 1 calc R . . . .
C21 C 0.2207(3) 0.6056(6) 0.3592(3) 0.066(2) Uani 1 1 d . . . . .
C14 C 0.1475(3) 0.5489(5) 0.3886(3) 0.063(2) Uani 1 1 d . . . . .
C10 C 0.0548(4) 0.4467(6) 0.3721(3) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.024353 0.411782 0.366469 0.086 Uiso 1 1 calc R . . . .
C17 C 0.2704(4) 0.6913(6) 0.4574(3) 0.084(3) Uani 1 1 d . . . . .
H17 H 0.287329 0.718955 0.490202 0.100 Uiso 1 1 calc R . . . .
C3 C 0.1907(4) 0.5251(6) 0.2184(3) 0.074(3) Uani 1 1 d . . . . .
H3 H 0.206394 0.528345 0.192420 0.088 Uiso 1 1 calc R . . . .
O6 O 0.0183(2) 0.4285(4) 0.4579(2) 0.0696(16) Uani 1 1 d . . . . .
O5 O 0.0734(2) 0.5327(4) 0.5030(2) 0.0659(15) Uani 1 1 d . . . . .
C18 C 0.2922(4) 0.6990(6) 0.4171(3) 0.073(3) Uani 1 1 d . . . . .
C19 C 0.3428(3) 0.7539(5) 0.4282(3) 0.064(2) Uani 1 1 d . . . . .
C12 C 0.0548(3) 0.4844(5) 0.4640(3) 0.0541(18) Uani 1 1 d . . . . .
O4 O 0.3565(2) 0.8057(4) 0.4666(2) 0.0692(16) Uani 1 1 d . . . . .
O3 O 0.3684(3) 0.7491(4) 0.3964(2) 0.086(2) Uani 1 1 d . . . . .
O8 O 0.0177(3) 0.3038(4) -0.0346(2) 0.090(2) Uani 1 1 d D . . . .
O7 O 0.0052(3) 0.2528(5) 0.0653(3) 0.108(2) Uani 1 1 d . . . . .
H7A H 0.017322 0.204175 0.081221 0.162 Uiso 1 1 d R . . . .
H7B H -0.032038 0.258655 0.058851 0.162 Uiso 1 1 d R . . . .
C23 C -0.0529(7) 0.3901(11) -0.1046(6) 0.178(8) Uani 1 1 d D . . . .
H23A H -0.087365 0.359334 -0.114122 0.267 Uiso 0.67 1 d R . P A 1
H23B H -0.052395 0.417144 -0.136242 0.267 Uiso 0.67 1 d R . P A 1
H23C H -0.050735 0.430274 -0.077582 0.267 Uiso 0.67 1 d R . P A 1
H23D H -0.079095 0.419924 -0.134912 0.267 Uiso 0.33 1 d R . P B 2
H23E H -0.073455 0.355334 -0.089632 0.267 Uiso 0.33 1 d R . P B 2
H23F H -0.030205 0.428004 -0.077332 0.267 Uiso 0.33 1 d R . P B 2
C25 C 0.0695(8) 0.2516(12) -0.0961(7) 0.191(8) Uani 1 1 d D . . . .
H25A H 0.100029 0.266345 -0.106648 0.286 Uiso 0.67 1 calc GR . P C 1
H25B H 0.056667 0.197239 -0.108924 0.286 Uiso 0.67 1 calc GR . P C 1
H25C H 0.082471 0.253012 -0.057288 0.286 Uiso 0.67 1 calc GR . P C 1
H25D H 0.057530 0.257293 -0.134751 0.286 Uiso 0.33 1 calc R . P D 2
H25E H 0.105475 0.278059 -0.078347 0.286 Uiso 0.33 1 calc R . P D 2
H25F H 0.072973 0.194387 -0.086753 0.286 Uiso 0.33 1 calc R . P D 2
N1 N 0.0219(8) 0.3112(12) -0.1204(7) 0.150(6) Uiso 0.67 1 d D . P E 1
C22 C -0.0024(9) 0.3318(15) -0.0819(9) 0.146(8) Uiso 0.67 1 d D . P E 1
C24 C -0.0089(12) 0.3374(12) -0.1778(6) 0.242(13) Uani 1 1 d D . . . .
H24A H -0.013336 0.291206 -0.201449 0.363 Uiso 0.67 1 calc GR . P E 1
H24B H 0.012357 0.379525 -0.186568 0.363 Uiso 0.67 1 calc GR . P E 1
H24C H -0.045385 0.358353 -0.182449 0.363 Uiso 0.67 1 calc GR . P E 1
H24D H -0.038236 0.370041 -0.203590 0.363 Uiso 0.33 1 calc R . P E 2
H24E H 0.027338 0.359677 -0.173224 0.363 Uiso 0.33 1 calc R . P E 2
H24F H -0.011645 0.281978 -0.190859 0.363 Uiso 0.33 1 calc R . P E 2
C22' C 0.0246(13) 0.293(2) -0.0774(11) 0.110(11) Uiso 0.33 1 d D . P E 2
N1' N -0.0153(14) 0.338(2) -0.1231(10) 0.141(13) Uiso 0.33 1 d D . P E 2


_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 O1 2.473(5) . ?
Eu1 O2 2.437(5) . ?
Eu1 C1 2.789(7) . ?
Eu1 O6 2.309(5) 2 ?
Eu1 O5 2.329(5) 6_565 ?
Eu1 C19 2.823(6) 4_545 ?
Eu1 O4 2.474(4) 4_545 ?
Eu1 O3 2.473(5) 4_545 ?
Eu1 O8 2.359(6) . ?
Eu1 O7 2.358(8) . ?
O1 C1 1.249(9) . ?
O2 C1 1.264(8) . ?
C1 C2 1.516(11) . ?
C7 H7 0.9300 . ?
C7 C2 1.370(9) . ?
C7 C6 1.411(10) . ?
C2 C3 1.378(11) . ?
C15 C16 1.436(11) . ?
C15 C21 1.406(9) . ?
C15 C14 1.443(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.352(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.398(10) . ?
C20 C18 1.364(11) . ?
C11 C13 1.358(9) . ?
C11 C10 1.400(10) . ?
C11 C12 1.523(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(9) . ?
C4 C3 1.391(11) . ?
C6 C5 1.373(10) . ?
C6 C8 1.481(8) . ?
C5 C21 1.478(11) . ?
C8 C9 1.372(10) . ?
C8 C14 1.408(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.425(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(9) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.398(10) . ?
C3 H3 0.9300 . ?
O6 C12 1.269(9) . ?
O5 C12 1.244(9) . ?
C18 C19 1.507(10) . ?
C19 O4 1.268(9) . ?
C19 O3 1.265(8) . ?
O8 C22 1.25(2) . ?
O8 C22' 1.24(2) . ?
O7 H7A 0.8958 . ?
O7 H7B 0.9068 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9598 . ?
C23 H23C 0.9600 . ?
C23 H23D 0.9599 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C23 C22 1.528(15) . ?
C23 N1' 1.507(16) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C25 N1 1.497(12) . ?
C25 C22' 1.58(2) . ?
N1 C22 1.44(2) . ?
N1 C24 1.489(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C24 N1' 1.534(16) . ?
C22' N1' 1.45(2) . ?

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
O1 Eu1 C1 26.59(18) . . ?
O1 Eu1 C19 99.8(2) . 4_545 ?
O1 Eu1 O4 120.10(17) . 4_545 ?
O2 Eu1 O1 53.49(15) . . ?
O2 Eu1 C1 26.94(19) . . ?
O2 Eu1 C19 80.5(2) . 4_545 ?
O2 Eu1 O4 82.39(19) . 4_545 ?
O2 Eu1 O3 79.4(2) . 4_545 ?
C1 Eu1 C19 91.1(2) . 4_545 ?
O6 Eu1 O1 78.46(17) 2 . ?
O6 Eu1 O2 103.3(2) 2 . ?
O6 Eu1 C1 90.0(2) 2 . ?
O6 Eu1 O5 80.43(18) 2 6_565 ?
O6 Eu1 C19 173.3(2) 2 4_545 ?
O6 Eu1 O4 158.34(17) 2 4_545 ?
O6 Eu1 O3 148.01(16) 2 4_545 ?
O6 Eu1 O8 88.8(2) 2 . ?
O6 Eu1 O7 78.1(2) 2 . ?
O5 Eu1 O1 117.83(19) 6_565 . ?
O5 Eu1 O2 76.34(19) 6_565 . ?
O5 Eu1 C1 97.0(2) 6_565 . ?
O5 Eu1 C19 105.9(2) 6_565 4_545 ?
O5 Eu1 O4 80.69(17) 6_565 4_545 ?
O5 Eu1 O3 130.14(17) 6_565 4_545 ?
O5 Eu1 O8 79.7(2) 6_565 . ?
O5 Eu1 O7 148.4(2) 6_565 . ?
O4 Eu1 C1 102.7(2) 4_545 . ?
O4 Eu1 C19 26.66(18) 4_545 4_545 ?
O3 Eu1 O1 78.02(18) 4_545 . ?
O3 Eu1 C1 78.3(2) 4_545 . ?
O3 Eu1 C19 26.58(19) 4_545 4_545 ?
O3 Eu1 O4 53.22(16) 4_545 4_545 ?
O8 Eu1 O1 155.6(2) . . ?
O8 Eu1 O2 150.8(2) . . ?
O8 Eu1 C1 176.6(2) . . ?
O8 Eu1 C19 90.4(2) . 4_545 ?
O8 Eu1 O4 77.5(2) . 4_545 ?
O8 Eu1 O3 104.4(2) . 4_545 ?
O7 Eu1 O1 80.1(2) . . ?
O7 Eu1 O2 131.2(2) . . ?
O7 Eu1 C1 106.0(3) . . ?
O7 Eu1 C19 95.3(3) . 4_545 ?
O7 Eu1 O4 114.1(2) . 4_545 ?
O7 Eu1 O3 76.8(2) . 4_545 ?
O7 Eu1 O8 76.9(3) . . ?
C1 O1 Eu1 91.0(4) . . ?
C1 O2 Eu1 92.3(5) . . ?
O1 C1 Eu1 62.5(4) . . ?
O1 C1 O2 123.1(7) . . ?
O1 C1 C2 119.2(6) . . ?
O2 C1 Eu1 60.8(4) . . ?
O2 C1 C2 117.6(7) . . ?
C2 C1 Eu1 174.3(6) . . ?
C2 C7 H7 118.9 . . ?
C2 C7 C6 122.3(7) . . ?
C6 C7 H7 118.9 . . ?
C7 C2 C1 120.8(7) . . ?
C7 C2 C3 118.2(7) . . ?
C3 C2 C1 120.9(6) . . ?
C16 C15 C14 122.4(6) . . ?
C21 C15 C16 116.6(6) . . ?
C21 C15 C14 121.0(7) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.9(6) . . ?
C17 C16 H16 118.6 . . ?
C21 C20 H20 118.7 . . ?
C18 C20 H20 118.7 . . ?
C18 C20 C21 122.5(6) . . ?
C13 C11 C10 120.0(6) . . ?
C13 C11 C12 119.9(6) . . ?
C10 C11 C12 120.1(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(7) . . ?
C7 C6 C8 120.3(6) . . ?
C5 C6 C7 118.8(6) . . ?
C5 C6 C8 120.8(6) . . ?
C4 C5 C21 120.0(7) . . ?
C6 C5 C4 119.6(7) . . ?
C6 C5 C21 120.4(6) . . ?
C9 C8 C6 123.0(6) . . ?
C9 C8 C14 118.3(5) . . ?
C14 C8 C6 118.7(6) . . ?
C11 C13 H13 119.4 . . ?
C11 C13 C14 121.2(7) . . ?
C14 C13 H13 119.4 . . ?
C8 C9 H9 118.4 . . ?
C8 C9 C10 123.2(7) . . ?
C10 C9 H9 118.4 . . ?
C15 C21 C5 118.7(6) . . ?
C20 C21 C15 119.1(7) . . ?
C20 C21 C5 122.1(6) . . ?
C8 C14 C15 120.3(5) . . ?
C8 C14 C13 118.6(6) . . ?
C13 C14 C15 121.0(6) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.7(7) . . ?
C9 C10 H10 120.7 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C12 O6 Eu1 164.5(6) . 2 ?
C12 O5 Eu1 152.1(5) . 6_566 ?
C20 C18 C17 119.4(7) . . ?
C20 C18 C19 122.3(6) . . ?
C17 C18 C19 118.3(7) . . ?
C18 C19 Eu1 178.5(5) . 4 ?
O4 C19 Eu1 61.1(3) . 4 ?
O4 C19 C18 120.1(6) . . ?
O3 C19 Eu1 61.0(4) . 4 ?
O3 C19 C18 117.8(7) . . ?
O3 C19 O4 122.1(6) . . ?
O6 C12 C11 117.2(6) . . ?
O5 C12 C11 117.0(6) . . ?
O5 C12 O6 125.7(6) . . ?
C19 O4 Eu1 92.2(3) . 4 ?
C19 O3 Eu1 92.4(4) . 4 ?
C22 O8 Eu1 136.8(13) . . ?
C22' O8 Eu1 142.0(18) . . ?
Eu1 O7 H7A 125.2 . . ?
Eu1 O7 H7B 125.0 . . ?
H7A O7 H7B 109.3 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.4 . . ?
N1' C23 H23D 109.5 . . ?
N1' C23 H23E 109.5 . . ?
N1' C23 H23F 109.4 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
C22' C25 H25D 109.5 . . ?
C22' C25 H25E 109.5 . . ?
C22' C25 H25F 109.5 . . ?
C22 N1 C25 110.5(12) . . ?
C22 N1 C24 117.9(15) . . ?
C24 N1 C25 130.4(17) . . ?
O8 C22 C23 125.4(17) . . ?
O8 C22 N1 121.0(14) . . ?
N1 C22 C23 113.5(16) . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
N1' C24 H24D 109.5 . . ?
N1' C24 H24E 109.5 . . ?
N1' C24 H24F 109.5 . . ?
O8 C22' C25 138(2) . . ?
O8 C22' N1' 113.4(18) . . ?
N1' C22' C25 108.1(17) . . ?
C23 N1' C24 130(2) . . ?
C22' N1' C23 109.9(15) . . ?
C22' N1' C24 119.7(18) . . ?

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
_geom_hbond_publ_flag
C25 H25C O4 0.96 2.47 3.356(18) 152.9 4_545 yes
C25 H25C O8 0.96 2.15 2.629(15) 109.6 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O2 -4.0(8) . . . . ?
Eu1 O1 C1 C2 173.8(7) . . . . ?
Eu1 O2 C1 O1 4.1(8) . . . . ?
Eu1 O2 C1 C2 -173.8(6) . . . . ?
Eu1 O6 C12 C11 -117.5(15) 2 . . . ?
Eu1 O6 C12 O5 64(2) 2 . . . ?
Eu1 O5 C12 C11 112.1(9) 6_566 . . . ?
Eu1 O5 C12 O6 -69.2(14) 6_566 . . . ?
Eu1 O8 C22 C23 -65(3) . . . . ?
Eu1 O8 C22 N1 115(2) . . . . ?
Eu1 O8 C22' C25 53(6) . . . . ?
Eu1 O8 C22' N1' -117(3) . . . . ?
O1 C1 C2 C7 -0.2(12) . . . . ?
O1 C1 C2 C3 177.9(8) . . . . ?
O2 C1 C2 C7 177.8(8) . . . . ?
O2 C1 C2 C3 -4.1(12) . . . . ?
C1 C2 C3 C4 179.0(9) . . . . ?
C7 C2 C3 C4 -2.9(15) . . . . ?
C7 C6 C5 C4 1.5(13) . . . . ?
C7 C6 C5 C21 -179.1(8) . . . . ?
C7 C6 C8 C9 3.2(14) . . . . ?
C7 C6 C8 C14 -179.4(8) . . . . ?
C2 C7 C6 C5 -0.5(13) . . . . ?
C2 C7 C6 C8 178.2(9) . . . . ?
C15 C16 C17 C18 0.5(17) . . . . ?
C16 C15 C21 C20 -1.8(14) . . . . ?
C16 C15 C21 C5 -179.6(9) . . . . ?
C16 C15 C14 C8 -178.9(9) . . . . ?
C16 C15 C14 C13 0.0(15) . . . . ?
C16 C17 C18 C20 -1.9(17) . . . . ?
C16 C17 C18 C19 179.0(10) . . . . ?
C20 C18 C19 O4 164.7(9) . . . . ?
C20 C18 C19 O3 -11.6(14) . . . . ?
C11 C13 C14 C15 -176.9(8) . . . . ?
C11 C13 C14 C8 2.1(14) . . . . ?
C4 C5 C21 C15 177.3(10) . . . . ?
C4 C5 C21 C20 -0.5(14) . . . . ?
C6 C7 C2 C1 179.3(8) . . . . ?
C6 C7 C2 C3 1.2(14) . . . . ?
C6 C5 C21 C15 -2.2(13) . . . . ?
C6 C5 C21 C20 -180.0(9) . . . . ?
C6 C8 C9 C10 178.3(9) . . . . ?
C6 C8 C14 C15 -0.8(13) . . . . ?
C6 C8 C14 C13 -179.8(8) . . . . ?
C5 C4 C3 C2 3.9(16) . . . . ?
C5 C6 C8 C9 -178.1(9) . . . . ?
C5 C6 C8 C14 -0.7(13) . . . . ?
C8 C6 C5 C4 -177.2(9) . . . . ?
C8 C6 C5 C21 2.2(13) . . . . ?
C8 C9 C10 C11 0.7(15) . . . . ?
C13 C11 C10 C9 -1.0(14) . . . . ?
C13 C11 C12 O6 -170.1(8) . . . . ?
C13 C11 C12 O5 8.7(12) . . . . ?
C9 C8 C14 C15 176.7(9) . . . . ?
C9 C8 C14 C13 -2.3(13) . . . . ?
C21 C15 C16 C17 1.3(16) . . . . ?
C21 C15 C14 C8 0.8(14) . . . . ?
C21 C15 C14 C13 179.8(9) . . . . ?
C21 C20 C18 C17 1.4(16) . . . . ?
C21 C20 C18 C19 -179.5(9) . . . . ?
C14 C15 C16 C17 -179.0(10) . . . . ?
C14 C15 C21 C20 178.5(9) . . . . ?
C14 C15 C21 C5 0.7(14) . . . . ?
C14 C8 C9 C10 0.9(15) . . . . ?
C10 C11 C13 C14 -0.4(14) . . . . ?
C10 C11 C12 O6 9.2(12) . . . . ?
C10 C11 C12 O5 -172.0(8) . . . . ?
C17 C18 C19 O4 -16.3(14) . . . . ?
C17 C18 C19 O3 167.4(10) . . . . ?
C3 C4 C5 C6 -3.1(15) . . . . ?
C3 C4 C5 C21 177.4(9) . . . . ?
C18 C20 C21 C15 0.4(15) . . . . ?
C18 C20 C21 C5 178.2(9) . . . . ?
C18 C19 O4 Eu1 -179.0(8) . . . 4 ?
C18 C19 O3 Eu1 179.0(7) . . . 4 ?
C12 C11 C13 C14 178.9(8) . . . . ?
C12 C11 C10 C9 179.7(9) . . . . ?
O4 C19 O3 Eu1 2.8(9) . . . 4 ?
O3 C19 O4 Eu1 -2.8(9) . . . 4 ?
O8 C22' N1' C23 3(4) . . . . ?
O8 C22' N1' C24 174(3) . . . . ?
C25 N1 C22 O8 3(3) . . . . ?
C25 N1 C22 C23 -177.8(19) . . . . ?
C25 C22' N1' C23 -170(3) . . . . ?
C25 C22' N1' C24 1(5) . . . . ?
C24 N1 C22 O8 172(2) . . . . ?
C24 N1 C22 C23 -9(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.352 0.098 0.023 6296 1774 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form



_vrf_CHEMW03_2                   
;

PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10 
RESPONSE: This is a consequence of the use of SQUEEZE. Final formula was 
calculated from the TGA combined with elemental analysis data.
;

_vrf_DENSD01_2                   
;

PROBLEM: The ratio of the submitted crystal density and that
         calculated from the formula is outside 
         the range 0.90 <> 1.10 
RESPONSE: See SQUEEZE above.

;

_vrf_PLAT046_2                   
;

PROBLEM: Reported Z, MW and D(calc) are Inconsistent
RESPONSE: See SQUEEZE above.
;

_vrf_PLAT417_2                   
;

PROBLEM: Short Inter D-H...H-D
RESPONSE: This is a consequence of the disordered DMA.
;

# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
