# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_n200629b
_database_code_depnum_ccdc_archive 'CCDC 2213805'
loop_
_audit_author_name
_audit_author_address
'Bin Ding'
;tianjin normal university
China
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48.75 H32.25 N9.25 O14 Tb2'
_chemical_formula_weight         1289.43

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

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                   22.681(5)
_cell_length_b                   13.694(3)
_cell_length_c                   35.586(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.482(4)
_cell_angle_gamma                90
_cell_volume                     10832(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.27

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             5052
_exptl_transmission_factor_min   0.592
_exptl_transmission_factor_max   0.646
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.660
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26591
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             10884
_reflns_number_gt                9612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1570P)²+1921.6084P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00114(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10884
_refine_ls_number_parameters     698
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.1254
_refine_ls_wR_factor_ref         0.3392
_refine_ls_wR_factor_gt          0.3347
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


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
1 1.000 0.049 0.250 220.5 100.4
2 0.500 0.026 0.250 21.4 6.4
3 1.000 -0.049 0.750 220.6 91.0
4 0.500 -0.026 0.750 21.5 4.6
5 0.250 0.250 0.000 116.6 37.2
6 0.750 0.250 0.500 116.6 37.1
7 0.500 0.451 0.750 220.6 91.0
8 0.500 0.549 0.250 220.5 100.3
9 0.000 0.474 0.750 21.5 4.6
10 0.000 0.526 0.250 21.4 6.4
11 0.750 0.750 0.000 116.6 37.2
12 0.250 0.750 0.500 116.6 37.1
_platon_squeeze_details          
; The unit cell contains 56 water molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON. 
;



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 0.17046(4) 0.72026(6) 0.25858(2) 0.0190(3) Uani 1 1 d . . . . .
Tb2 Tb -0.22599(4) 0.48865(6) 0.17438(2) 0.0191(3) Uani 1 1 d D . . . .
N10 N -0.043(2) 0.338(4) 0.1798(5) 0.052(5) Uani 0.25 1 d D U P A 1
O14 O -0.1338(18) 0.398(5) 0.1782(7) 0.052(5) Uani 0.25 1 d D U P A 1
C49 C -0.080(2) 0.408(4) 0.1778(5) 0.052(5) Uani 0.25 1 d D U P A 1
H49 H -0.0658 0.4715 0.1759 0.062 Uiso 0.25 1 calc R U P A 1
C50 C 0.020(2) 0.367(6) 0.1788(11) 0.052(6) Uani 0.25 1 d D U P A 1
H50A H 0.0230 0.4376 0.1789 0.078 Uiso 0.25 1 d R U P A 1
H50B H 0.0379 0.3407 0.1585 0.078 Uiso 0.25 1 d R U P A 1
H50C H 0.0407 0.3416 0.2032 0.078 Uiso 0.25 1 d R U P A 1
C51 C -0.055(4) 0.232(4) 0.1829(13) 0.053(5) Uani 0.25 1 d D U P A 1
H51A H -0.0735 0.2058 0.2028 0.079 Uiso 0.25 1 d R U P A 1
H51B H -0.0191 0.1953 0.1816 0.079 Uiso 0.25 1 d R U P A 1
H51C H -0.0823 0.2286 0.1586 0.079 Uiso 0.25 1 d R U P A 1
O14' O -0.1322(7) 0.4135(19) 0.1685(7) 0.052(5) Uani 0.75 1 d D . P A 2
H14A H -0.1330 0.3460 0.1766 0.078 Uiso 0.75 1 d R U P A 2
H14B H -0.0989 0.4468 0.1844 0.078 Uiso 0.75 1 d R U P A 2
O1 O 0.1491(7) 0.5764(10) 0.2238(4) 0.036(3) Uani 1 1 d . . . . .
O2 O 0.1934(6) 0.4579(10) 0.2611(4) 0.036(3) Uani 1 1 d . . . . .
O3 O 0.2434(6) 0.1485(8) 0.2018(4) 0.026(3) Uani 1 1 d . . . . .
O4 O 0.2040(6) 0.1181(9) 0.1417(4) 0.030(3) Uani 1 1 d . . . . .
O5 O 0.1204(6) 0.7811(11) 0.1939(4) 0.035(3) Uani 1 1 d . . . . .
O6 O 0.0665(6) 0.7352(11) 0.2369(4) 0.032(3) Uani 1 1 d . . . . .
O7 O -0.1736(7) 0.5899(12) 0.1322(4) 0.039(3) Uani 1 1 d . . . . .
O8 O -0.1413(5) 0.6103(9) 0.1941(4) 0.023(2) Uani 1 1 d . . . . .
O9 O 0.1752(8) 0.8108(10) 0.3181(4) 0.043(4) Uani 1 1 d . . . . .
O10 O 0.1789(10) 0.8939(12) 0.2665(4) 0.055(5) Uani 1 1 d . . . . .
O11 O 0.2557(6) 1.2355(9) 0.2762(3) 0.028(3) Uani 1 1 d . . . . .
O12 O 0.2414(8) 1.3213(10) 0.3266(3) 0.036(3) Uani 1 1 d . . . . .
O13 O -0.3248(8) 0.4609(12) 0.1857(6) 0.053(4) Uani 1 1 d . . . . .
H13A H -0.3344 0.3920 0.1833 0.080 Uiso 1 1 d R U . . .
H13B H -0.3533 0.4974 0.1673 0.080 Uiso 1 1 d R U . . .
N1 N 0.0795(15) 0.553(2) -0.0282(7) 0.077(8) Uani 1 1 d . . . . .
N2 N 0.078(2) 0.645(3) -0.0381(9) 0.14(2) Uani 1 1 d . . . . .
N3 N 0.056(4) 0.565(4) -0.0889(13) 0.26(4) Uani 1 1 d . . . . .
N4 N -0.0364(12) 0.8950(18) -0.0479(6) 0.058(6) Uani 1 1 d . . . . .
N5 N -0.0853(14) 0.907(3) -0.0722(8) 0.088(10) Uani 1 1 d . . . . .
N6 N -0.0094(18) 0.948(3) -0.0996(8) 0.104(12) Uani 1 1 d . . . . .
N7 N 0.2110(8) 1.0899(15) 0.5440(4) 0.036(4) Uani 1 1 d . . . . .
N8 N 0.1714(8) 1.1473(18) 0.5590(5) 0.049(5) Uani 1 1 d . . . . .
N9 N 0.2315(7) 1.0701(10) 0.6064(4) 0.024(3) Uani 1 1 d . . . . .
C1 C 0.1690(8) 0.4907(12) 0.2302(5) 0.024(4) Uani 1 1 d . . . . .
C2 C 0.1614(8) 0.4245(14) 0.1947(5) 0.025(4) Uani 1 1 d . . . . .
C3 C 0.1395(8) 0.4663(12) 0.1578(4) 0.022(4) Uani 1 1 d . . . . .
H3 H 0.1271 0.5311 0.1551 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1373(9) 0.4052(15) 0.1255(5) 0.033(5) Uani 1 1 d . . . . .
C5 C 0.1578(11) 0.3104(14) 0.1305(5) 0.037(5) Uani 1 1 d . . . . .
H5 H 0.1568 0.2710 0.1091 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1799(8) 0.2723(13) 0.1669(5) 0.026(4) Uani 1 1 d . . . . .
C7 C 0.1819(8) 0.3310(13) 0.1993(5) 0.024(4) Uani 1 1 d . . . . .
H7 H 0.1971 0.3064 0.2237 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2093(8) 0.1748(13) 0.1694(6) 0.026(4) Uani 1 1 d . . . . .
C9 C 0.1175(14) 0.4486(15) 0.0860(6) 0.053(7) Uani 1 1 d . . . . .
C10 C 0.1247(13) 0.5463(18) 0.0780(7) 0.051(6) Uani 1 1 d . . . . .
H10 H 0.1378 0.5898 0.0980 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1122(15) 0.582(2) 0.0387(8) 0.067(9) Uani 1 1 d . . . . .
H11 H 0.1185 0.6469 0.0334 0.081 Uiso 1 1 calc R U . . .
C12 C 0.0921(14) 0.520(2) 0.0111(6) 0.056(7) Uani 1 1 d . . . . .
C13 C 0.0814(18) 0.419(2) 0.0181(8) 0.076(11) Uani 1 1 d . . . . .
H13C H 0.0681 0.3751 -0.0018 0.092 Uiso 1 1 calc R U . . .
C14 C 0.0921(17) 0.3895(18) 0.0566(7) 0.067(10) Uani 1 1 d . . . . .
H14 H 0.0814 0.3265 0.0622 0.081 Uiso 1 1 calc R U . . .
C15 C 0.058(5) 0.502(3) -0.0589(13) 0.22(5) Uani 1 1 d . . . . .
H15 H 0.0462 0.4369 -0.0601 0.268 Uiso 1 1 calc R U . . .
C16 C 0.065(3) 0.662(5) -0.0739(17) 0.133(18) Uani 1 1 d . U . . .
H16 H 0.0617 0.7218 -0.0868 0.160 Uiso 1 1 calc R U . . .
C17 C 0.0712(9) 0.7557(13) 0.2025(5) 0.028(4) Uani 1 1 d . . . . .
C18 C 0.0147(9) 0.7460(16) 0.1714(5) 0.031(4) Uani 1 1 d . . . . .
C19 C -0.0387(8) 0.6915(12) 0.1744(5) 0.021(3) Uani 1 1 d . U . . .
H19 H -0.0373 0.6585 0.1974 0.025 Uiso 1 1 calc R U . . .
C20 C -0.0835(9) 0.6834(14) 0.1519(5) 0.029(4) Uani 1 1 d . U . . .
C21 C -0.0850(9) 0.7164(14) 0.1133(5) 0.031(4) Uani 1 1 d . . . . .
H21 H -0.1189 0.7059 0.0942 0.037 Uiso 1 1 calc R U . . .
C22 C -0.0355(9) 0.7639(16) 0.1053(6) 0.034(4) Uani 1 1 d . . . . .
C23 C 0.0142(9) 0.7794(17) 0.1342(6) 0.037(5) Uani 1 1 d . . . . .
H23 H 0.0475 0.8123 0.1289 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1370(8) 0.6265(12) 0.1586(5) 0.021(3) Uani 1 1 d . . . . .
C25 C -0.0346(10) 0.7991(18) 0.0656(6) 0.040(5) Uani 1 1 d . . . . .
C26 C -0.0896(12) 0.832(2) 0.0423(8) 0.057(7) Uani 1 1 d . . . . .
H26 H -0.1252 0.8317 0.0515 0.069 Uiso 1 1 calc R U . . .
C27 C -0.0884(14) 0.865(3) 0.0041(10) 0.073(9) Uani 1 1 d . . . . .
H27 H -0.1237 0.8856 -0.0121 0.088 Uiso 1 1 calc R U . . .
C28 C -0.0358(12) 0.866(2) -0.0081(7) 0.051(6) Uani 1 1 d . . . . .
C29 C 0.0172(13) 0.840(3) 0.0147(7) 0.062(8) Uani 1 1 d . . . . .
H29 H 0.0531 0.8451 0.0059 0.074 Uiso 1 1 calc R U . . .
C30 C 0.0171(14) 0.806(2) 0.0511(7) 0.061(8) Uani 1 1 d . . . . .
H30 H 0.0534 0.7874 0.0664 0.074 Uiso 1 1 calc R U . . .
C31 C 0.013(2) 0.925(3) -0.0611(10) 0.101(15) Uani 1 1 d . . . . .
H31 H 0.0523 0.9285 -0.0477 0.121 Uiso 1 1 calc R U . . .
C32 C -0.0677(16) 0.940(4) -0.1025(9) 0.108(18) Uani 1 1 d . . . . .
H32 H -0.0948 0.9566 -0.1248 0.130 Uiso 1 1 calc R U . . .
C33 C 0.1808(9) 0.8927(14) 0.3004(5) 0.029(4) Uani 1 1 d . . . . .
C34 C 0.1943(8) 0.9797(12) 0.3237(5) 0.020(3) Uani 1 1 d . U . . .
C35 C 0.1933(11) 0.9824(13) 0.3633(5) 0.033(5) Uani 1 1 d . . . . .
H35 H 0.1819 0.9274 0.3754 0.040 Uiso 1 1 calc R U . . .
C36 C 0.2099(10) 1.0702(14) 0.3845(5) 0.034(4) Uani 1 1 d . . . . .
C37 C 0.2241(10) 1.1523(14) 0.3662(5) 0.030(4) Uani 1 1 d . . . . .
H37 H 0.2332 1.2102 0.3798 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2251(11) 1.1489(14) 0.3269(5) 0.035(5) Uani 1 1 d . . . . .
C39 C 0.2101(6) 1.0683(11) 0.3062(4) 0.012(3) Uani 1 1 d . U . . .
H39 H 0.2098 1.0692 0.2801 0.015 Uiso 1 1 calc R U . . .
C40 C 0.2427(8) 1.2432(13) 0.3087(5) 0.021(3) Uani 1 1 d . . . . .
C41 C 0.2069(11) 1.0717(15) 0.4258(6) 0.040(5) Uani 1 1 d . . . . .
C42 C 0.1883(16) 1.1548(19) 0.4422(7) 0.063(9) Uani 1 1 d . . . . .
H42 H 0.1750 1.2083 0.4267 0.076 Uiso 1 1 calc R U . . .
C43 C 0.1889(13) 1.1606(14) 0.4810(6) 0.046(6) Uani 1 1 d . . . . .
H43 H 0.1754 1.2167 0.4914 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2102(10) 1.0807(17) 0.5048(5) 0.037(5) Uani 1 1 d . . . . .
C45 C 0.2290(16) 1.003(2) 0.4898(7) 0.065(8) Uani 1 1 d . . . . .
H45 H 0.2417 0.9507 0.5059 0.078 Uiso 1 1 calc R U . . .
C46 C 0.2315(14) 0.9939(16) 0.4507(6) 0.050(6) Uani 1 1 d . . . . .
H46 H 0.2485 0.9392 0.4416 0.060 Uiso 1 1 calc R U . . .
C47 C 0.1840(11) 1.131(2) 0.5951(7) 0.051(6) Uani 1 1 d . . . . .
H47 H 0.1623 1.1578 0.6121 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2465(11) 1.0436(18) 0.5733(5) 0.041(5) Uani 1 1 d . . . . .
H48 H 0.2769 0.9998 0.5710 0.049 Uiso 1 1 calc R U . . .


_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 O11 2.283(14) 4_545 ?
Tb1 O1 2.326(13) . ?
Tb1 O6 2.340(13) . ?
Tb1 O3 2.381(13) 4 ?
Tb1 O10 2.398(16) . ?
Tb1 O9 2.439(14) . ?
Tb1 O8 2.445(12) 2 ?
Tb1 O5 2.500(13) . ?
Tb1 C17 2.737(18) . ?
Tb1 C33 2.776(18) . ?
Tb1 Tb2 4.0176(12) 2 ?
Tb2 O2 2.306(13) 2 ?
Tb2 O12 2.317(14) 2_545 ?
Tb2 O13 2.386(16) . ?
Tb2 O14' 2.409(10) . ?
Tb2 O14 2.411(10) . ?
Tb2 O4 2.506(12) 3_455 ?
Tb2 O7 2.508(15) . ?
Tb2 O8 2.534(12) . ?
Tb2 O3 2.549(12) 3_455 ?
Tb2 N9 2.549(13) 8_465 ?
Tb2 C24 2.900(16) . ?
Tb2 C8 2.930(16) 3_455 ?
N10 C49 1.279(10) . ?
N10 C50 1.480(10) . ?
N10 C51 1.481(10) . ?
O14 C49 1.229(10) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9686 . ?
C50 H50B 0.9675 . ?
C50 H50C 0.9647 . ?
C51 H51A 0.9674 . ?
C51 H51B 0.9637 . ?
C51 H51C 0.9631 . ?
O14' H14A 0.9685 . ?
O14' H14B 0.9626 . ?
O1 C1 1.26(2) . ?
O2 C1 1.22(2) . ?
O2 Tb2 2.306(13) 2 ?
O3 C8 1.30(2) . ?
O3 Tb1 2.381(13) 4_545 ?
O3 Tb2 2.549(12) 3_545 ?
O4 C8 1.24(2) . ?
O4 Tb2 2.506(12) 3_545 ?
O5 C17 1.26(3) . ?
O6 C17 1.28(2) . ?
O7 C24 1.23(2) . ?
O8 C24 1.31(2) . ?
O8 Tb1 2.445(12) 2 ?
O9 C33 1.30(2) . ?
O10 C33 1.20(2) . ?
O11 C40 1.25(2) . ?
O11 Tb1 2.283(13) 4 ?
O12 C40 1.25(2) . ?
O12 Tb2 2.317(13) 2_565 ?
O13 H13A 0.9682 . ?
O13 H13B 0.9636 . ?
N1 N2 1.30(5) . ?
N1 C15 1.31(6) . ?
N1 C12 1.44(3) . ?
N2 C16 1.27(6) . ?
N3 C15 1.37(6) . ?
N3 C16 1.43(8) . ?
N4 N5 1.28(4) . ?
N4 C31 1.36(4) . ?
N4 C28 1.47(3) . ?
N5 C32 1.30(4) . ?
N6 C32 1.31(5) . ?
N6 C31 1.40(5) . ?
N7 C48 1.34(3) . ?
N7 N8 1.38(3) . ?
N7 C44 1.40(2) . ?
N8 C47 1.28(3) . ?
N9 C48 1.34(3) . ?
N9 C47 1.36(3) . ?
N9 Tb2 2.550(13) 8_566 ?
C1 C2 1.54(2) . ?
C2 C7 1.36(3) . ?
C2 C3 1.43(2) . ?
C3 C4 1.41(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(3) . ?
C4 C9 1.51(2) . ?
C5 C6 1.39(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.40(2) . ?
C6 C8 1.49(2) . ?
C7 H7 0.9300 . ?
C8 Tb2 2.930(16) 3_545 ?
C9 C14 1.36(3) . ?
C9 C10 1.38(3) . ?
C10 C11 1.45(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.30(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.44(4) . ?
C13 C14 1.40(3) . ?
C13 H13C 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.52(2) . ?
C18 C23 1.40(3) . ?
C18 C19 1.45(3) . ?
C19 C20 1.17(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.44(3) . ?
C20 C24 1.50(3) . ?
C21 C22 1.38(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.38(3) . ?
C22 C25 1.50(3) . ?
C23 H23 0.9300 . ?
C25 C30 1.37(4) . ?
C25 C26 1.43(3) . ?
C26 C27 1.44(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.35(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.36(4) . ?
C29 C30 1.37(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.45(2) . ?
C34 C35 1.41(2) . ?
C34 C39 1.44(2) . ?
C35 C36 1.43(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.37(3) . ?
C36 C41 1.48(3) . ?
C37 C38 1.41(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.33(2) . ?
C38 C40 1.53(2) . ?
C39 H39 0.9300 . ?
C41 C42 1.38(3) . ?
C41 C46 1.43(3) . ?
C42 C43 1.38(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.41(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.30(4) . ?
C45 C46 1.41(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?

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
O11 Tb1 O1 83.5(5) 4_545 . ?
O11 Tb1 O6 127.8(5) 4_545 . ?
O1 Tb1 O6 79.0(5) . . ?
O11 Tb1 O3 75.8(5) 4_545 4 ?
O1 Tb1 O3 91.4(5) . 4 ?
O6 Tb1 O3 152.3(5) . 4 ?
O11 Tb1 O10 85.6(6) 4_545 . ?
O1 Tb1 O10 155.0(5) . . ?
O6 Tb1 O10 90.2(6) . . ?
O3 Tb1 O10 107.6(5) 4 . ?
O11 Tb1 O9 121.0(5) 4_545 . ?
O1 Tb1 O9 149.5(5) . . ?
O6 Tb1 O9 96.3(6) . . ?
O3 Tb1 O9 78.9(5) 4 . ?
O10 Tb1 O9 53.4(5) . . ?
O11 Tb1 O8 139.3(4) 4_545 2 ?
O1 Tb1 O8 77.8(5) . 2 ?
O6 Tb1 O8 83.6(4) . 2 ?
O3 Tb1 O8 69.0(4) 4 2 ?
O10 Tb1 O8 123.8(5) . 2 ?
O9 Tb1 O8 71.7(4) . 2 ?
O11 Tb1 O5 73.6(5) 4_545 . ?
O1 Tb1 O5 77.5(5) . . ?
O6 Tb1 O5 54.8(5) . . ?
O3 Tb1 O5 148.4(5) 4 . ?
O10 Tb1 O5 77.8(5) . . ?
O9 Tb1 O5 124.3(5) . . ?
O8 Tb1 O5 134.7(4) 2 . ?
O11 Tb1 C17 100.0(5) 4_545 . ?
O1 Tb1 C17 73.1(5) . . ?
O6 Tb1 C17 27.8(5) . . ?
O3 Tb1 C17 164.4(5) 4 . ?
O10 Tb1 C17 86.8(6) . . ?
O9 Tb1 C17 115.5(6) . . ?
O8 Tb1 C17 108.4(5) 2 . ?
O5 Tb1 C17 27.5(5) . . ?
O11 Tb1 C33 102.8(5) 4_545 . ?
O1 Tb1 C33 172.8(6) . . ?
O6 Tb1 C33 94.2(6) . . ?
O3 Tb1 C33 93.6(5) 4 . ?
O10 Tb1 C33 25.4(5) . . ?
O9 Tb1 C33 28.0(5) . . ?
O8 Tb1 C33 99.2(5) 2 . ?
O5 Tb1 C33 100.6(5) . . ?
C17 Tb1 C33 102.1(6) . . ?
O11 Tb1 Tb2 102.6(3) 4_545 2 ?
O1 Tb1 Tb2 69.8(3) . 2 ?
O6 Tb1 Tb2 116.2(4) . 2 ?
O3 Tb1 Tb2 36.8(3) 4 2 ?
O10 Tb1 Tb2 134.8(4) . 2 ?
O9 Tb1 Tb2 86.1(4) . 2 ?
O8 Tb1 Tb2 37.0(3) 2 2 ?
O5 Tb1 Tb2 147.3(4) . 2 ?
C17 Tb1 Tb2 133.5(4) . 2 ?
C33 Tb1 Tb2 111.7(4) . 2 ?
O2 Tb2 O12 81.5(5) 2 2_545 ?
O2 Tb2 O13 85.9(6) 2 . ?
O12 Tb2 O13 72.6(6) 2_545 . ?
O2 Tb2 O14' 84.0(7) 2 . ?
O12 Tb2 O14' 73.1(8) 2_545 . ?
O13 Tb2 O14' 145.3(8) . . ?
O2 Tb2 O14 75.4(8) 2 . ?
O12 Tb2 O14 67.6(19) 2_545 . ?
O13 Tb2 O14 137.9(18) . . ?
O2 Tb2 O4 129.7(5) 2 3_455 ?
O12 Tb2 O4 127.8(5) 2_545 3_455 ?
O13 Tb2 O4 70.2(6) . 3_455 ?
O14' Tb2 O4 138.6(7) . 3_455 ?
O14 Tb2 O4 148.4(13) . 3_455 ?
O2 Tb2 O7 126.9(5) 2 . ?
O12 Tb2 O7 128.7(5) 2_545 . ?
O13 Tb2 O7 139.6(6) . . ?
O14' Tb2 O7 69.7(7) . . ?
O14 Tb2 O7 79.0(16) . . ?
O4 Tb2 O7 70.3(5) 3_455 . ?
O2 Tb2 O8 76.6(4) 2 . ?
O12 Tb2 O8 139.3(5) 2_545 . ?
O13 Tb2 O8 138.1(5) . . ?
O14' Tb2 O8 70.8(7) . . ?
O14 Tb2 O8 73.8(18) . . ?
O4 Tb2 O8 92.2(4) 3_455 . ?
O7 Tb2 O8 51.6(4) . . ?
O2 Tb2 O3 80.4(5) 2 3_455 ?
O12 Tb2 O3 143.5(5) 2_545 3_455 ?
O13 Tb2 O3 74.7(5) . 3_455 ?
O14' Tb2 O3 135.4(7) . 3_455 ?
O14 Tb2 O3 136.0(15) . 3_455 ?
O4 Tb2 O3 51.3(4) 3_455 3_455 ?
O7 Tb2 O3 87.2(5) . 3_455 ?
O8 Tb2 O3 65.1(4) . 3_455 ?
O2 Tb2 N9 150.8(5) 2 8_465 ?
O12 Tb2 N9 69.2(4) 2_545 8_465 ?
O13 Tb2 N9 85.4(6) . 8_465 ?
O14' Tb2 N9 87.5(7) . 8_465 ?
O14 Tb2 N9 93.0(10) . 8_465 ?
O4 Tb2 N9 72.4(4) 3_455 8_465 ?
O7 Tb2 N9 75.1(5) . 8_465 ?
O8 Tb2 N9 126.4(4) . 8_465 ?
O3 Tb2 N9 123.7(4) 3_455 8_465 ?
O2 Tb2 C24 102.4(5) 2 . ?
O12 Tb2 C24 138.6(5) 2_545 . ?
O13 Tb2 C24 148.2(5) . . ?
O14' Tb2 C24 66.5(7) . . ?
O14 Tb2 C24 73.5(18) . . ?
O4 Tb2 C24 81.4(5) 3_455 . ?
O7 Tb2 C24 25.0(5) . . ?
O8 Tb2 C24 26.8(4) . . ?
O3 Tb2 C24 76.6(5) 3_455 . ?
N9 Tb2 C24 99.7(5) 8_465 . ?
O2 Tb2 C8 106.0(5) 2 3_455 ?
O12 Tb2 C8 142.0(6) 2_545 3_455 ?
O13 Tb2 C8 70.9(6) . 3_455 ?
O14' Tb2 C8 143.8(8) . 3_455 ?
O14 Tb2 C8 150.3(19) . 3_455 ?
O4 Tb2 C8 24.9(5) 3_455 3_455 ?
O7 Tb2 C8 77.0(5) . 3_455 ?
O8 Tb2 C8 77.7(5) . 3_455 ?
O3 Tb2 C8 26.4(5) 3_455 3_455 ?
N9 Tb2 C8 97.3(5) 8_465 3_455 ?
C24 Tb2 C8 77.4(5) . 3_455 ?
C49 N10 C50 115(3) . . ?
C49 N10 C51 127(2) . . ?
C50 N10 C51 117.3(12) . . ?
C49 O14 Tb2 142(5) . . ?
O14 C49 N10 124(4) . . ?
O14 C49 H49 117.8 . . ?
N10 C49 H49 117.8 . . ?
N10 C50 H50A 109.5 . . ?
N10 C50 H50B 117.7 . . ?
H50A C50 H50B 109.5 . . ?
N10 C50 H50C 100.4 . . ?
H50A C50 H50C 109.6 . . ?
H50B C50 H50C 109.7 . . ?
N10 C51 H51A 122.6 . . ?
N10 C51 H51B 109.9 . . ?
H51A C51 H51B 109.4 . . ?
N10 C51 H51C 94.8 . . ?
H51A C51 H51C 109.7 . . ?
H51B C51 H51C 109.1 . . ?
Tb2 O14' H14A 108.3 . . ?
Tb2 O14' H14B 110.5 . . ?
H14A O14' H14B 109.7 . . ?
C1 O1 Tb1 131.6(12) . . ?
C1 O2 Tb2 146.4(12) . 2 ?
C8 O3 Tb1 132.9(12) . 4_545 ?
C8 O3 Tb2 93.3(10) . 3_545 ?
Tb1 O3 Tb2 109.1(5) 4_545 3_545 ?
C8 O4 Tb2 96.9(10) . 3_545 ?
C17 O5 Tb1 86.8(10) . . ?
C17 O6 Tb1 93.6(11) . . ?
C24 O7 Tb2 95.6(11) . . ?
C24 O8 Tb1 130.1(10) . 2 ?
C24 O8 Tb2 92.4(10) . . ?
Tb1 O8 Tb2 107.6(4) 2 . ?
C33 O9 Tb1 90.5(10) . . ?
C33 O10 Tb1 95.2(13) . . ?
C40 O11 Tb1 147.3(12) . 4 ?
C40 O12 Tb2 149.1(11) . 2_565 ?
Tb2 O13 H13A 110.0 . . ?
Tb2 O13 H13B 109.2 . . ?
H13A O13 H13B 109.8 . . ?
N2 N1 C15 108(3) . . ?
N2 N1 C12 124(3) . . ?
C15 N1 C12 128(3) . . ?
C16 N2 N1 116(5) . . ?
C15 N3 C16 108(5) . . ?
N5 N4 C31 113(3) . . ?
N5 N4 C28 122(2) . . ?
C31 N4 C28 125(3) . . ?
N4 N5 C32 104(3) . . ?
C32 N6 C31 103(3) . . ?
C48 N7 N8 107.7(16) . . ?
C48 N7 C44 128(2) . . ?
N8 N7 C44 123.9(18) . . ?
C47 N8 N7 104.8(19) . . ?
C48 N9 C47 103.4(17) . . ?
C48 N9 Tb2 129.3(13) . 8_566 ?
C47 N9 Tb2 127.1(14) . 8_566 ?
O2 C1 O1 126.0(16) . . ?
O2 C1 C2 118.9(16) . . ?
O1 C1 C2 115.1(16) . . ?
C7 C2 C3 122.5(15) . . ?
C7 C2 C1 118.4(15) . . ?
C3 C2 C1 118.7(16) . . ?
C4 C3 C2 117.3(15) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C5 C4 C3 119.8(16) . . ?
C5 C4 C9 121.4(17) . . ?
C3 C4 C9 118.7(17) . . ?
C4 C5 C6 121.5(18) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 119.8(17) . . ?
C5 C6 C8 117.8(17) . . ?
C7 C6 C8 121.7(16) . . ?
C2 C7 C6 119.1(16) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O4 C8 O3 118.4(15) . . ?
O4 C8 C6 122.8(16) . . ?
O3 C8 C6 118.8(16) . . ?
O4 C8 Tb2 58.1(9) . 3_545 ?
O3 C8 Tb2 60.3(8) . 3_545 ?
C6 C8 Tb2 176.6(14) . 3_545 ?
C14 C9 C10 118(2) . . ?
C14 C9 C4 119(2) . . ?
C10 C9 C4 123(2) . . ?
C9 C10 C11 121(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 N1 120(3) . . ?
C11 C12 C13 122(2) . . ?
N1 C12 C13 117(2) . . ?
C14 C13 C12 116(2) . . ?
C14 C13 H13C 121.9 . . ?
C12 C13 H13C 121.9 . . ?
C9 C14 C13 123(3) . . ?
C9 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N1 C15 N3 105(5) . . ?
N1 C15 H15 127.4 . . ?
N3 C15 H15 127.4 . . ?
N2 C16 N3 101(5) . . ?
N2 C16 H16 129.6 . . ?
N3 C16 H16 129.6 . . ?
O5 C17 O6 122.7(17) . . ?
O5 C17 C18 120.2(16) . . ?
O6 C17 C18 117.1(18) . . ?
O5 C17 Tb1 65.8(9) . . ?
O6 C17 Tb1 58.6(9) . . ?
C18 C17 Tb1 164.7(13) . . ?
C23 C18 C19 113.0(17) . . ?
C23 C18 C17 120.4(19) . . ?
C19 C18 C17 126.1(17) . . ?
C20 C19 C18 128.7(18) . . ?
C20 C19 H19 115.6 . . ?
C18 C19 H19 115.6 . . ?
C19 C20 C21 118.6(19) . . ?
C19 C20 C24 124.0(18) . . ?
C21 C20 C24 116.7(16) . . ?
C22 C21 C20 118.8(18) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 119.7(18) . . ?
C21 C22 C25 121.0(19) . . ?
C23 C22 C25 119.3(19) . . ?
C22 C23 C18 120.4(19) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
O7 C24 O8 119.9(16) . . ?
O7 C24 C20 122.4(16) . . ?
O8 C24 C20 117.5(15) . . ?
O7 C24 Tb2 59.4(9) . . ?
O8 C24 Tb2 60.8(8) . . ?
C20 C24 Tb2 170.1(12) . . ?
C30 C25 C26 118(2) . . ?
C30 C25 C22 123(2) . . ?
C26 C25 C22 118(2) . . ?
C25 C26 C27 118(2) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C28 C27 C26 119(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 123(2) . . ?
C27 C28 N4 118(2) . . ?
C29 C28 N4 119(2) . . ?
C28 C29 C30 119(3) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C25 123(3) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
N4 C31 N6 104(4) . . ?
N4 C31 H31 127.8 . . ?
N6 C31 H31 127.8 . . ?
N5 C32 N6 116(3) . . ?
N5 C32 H32 122.1 . . ?
N6 C32 H32 122.1 . . ?
O10 C33 O9 120.7(17) . . ?
O10 C33 C34 121.6(19) . . ?
O9 C33 C34 117.4(15) . . ?
O10 C33 Tb1 59.4(11) . . ?
O9 C33 Tb1 61.4(9) . . ?
C34 C33 Tb1 172.6(14) . . ?
C35 C34 C39 117.5(15) . . ?
C35 C34 C33 123.2(16) . . ?
C39 C34 C33 119.3(15) . . ?
C34 C35 C36 119.6(18) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 120.0(17) . . ?
C37 C36 C41 121.4(18) . . ?
C35 C36 C41 118.5(17) . . ?
C36 C37 C38 119.9(17) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 121.6(16) . . ?
C39 C38 C40 121.7(15) . . ?
C37 C38 C40 116.7(16) . . ?
C38 C39 C34 121.3(14) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
O12 C40 O11 125.3(17) . . ?
O12 C40 C38 118.2(15) . . ?
O11 C40 C38 116.5(15) . . ?
C42 C41 C46 118(2) . . ?
C42 C41 C36 121(2) . . ?
C46 C41 C36 121(2) . . ?
C43 C42 C41 122(2) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 119(2) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 N7 123(2) . . ?
C45 C44 C43 119(2) . . ?
N7 C44 C43 118(2) . . ?
C44 C45 C46 124(3) . . ?
C44 C45 H45 117.8 . . ?
C46 C45 H45 117.8 . . ?
C45 C46 C41 117(2) . . ?
C45 C46 H46 121.4 . . ?
C41 C46 H46 121.4 . . ?
N8 C47 N9 114(2) . . ?
N8 C47 H47 122.9 . . ?
N9 C47 H47 122.9 . . ?
N9 C48 N7 109.7(19) . . ?
N9 C48 H48 125.2 . . ?
N7 C48 H48 125.2 . . ?

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
Tb2 O14 C49 N10 -178(2) . . . . ?
C50 N10 C49 O14 180.00(7) . . . . ?
C51 N10 C49 O14 0.00(8) . . . . ?
C15 N1 N2 C16 -9(8) . . . . ?
C12 N1 N2 C16 -178(5) . . . . ?
C31 N4 N5 C32 4(5) . . . . ?
C28 N4 N5 C32 175(4) . . . . ?
C48 N7 N8 C47 -2(3) . . . . ?
C44 N7 N8 C47 175(2) . . . . ?
Tb2 O2 C1 O1 0(4) 2 . . . ?
Tb2 O2 C1 C2 178.9(16) 2 . . . ?
Tb1 O1 C1 O2 20(3) . . . . ?
Tb1 O1 C1 C2 -159.2(13) . . . . ?
O2 C1 C2 C7 1(3) . . . . ?
O1 C1 C2 C7 179.9(18) . . . . ?
O2 C1 C2 C3 -172.4(18) . . . . ?
O1 C1 C2 C3 7(2) . . . . ?
C7 C2 C3 C4 3(3) . . . . ?
C1 C2 C3 C4 175.3(17) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C2 C3 C4 C9 -177(2) . . . . ?
C3 C4 C5 C6 1(4) . . . . ?
C9 C4 C5 C6 176(2) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
C4 C5 C6 C8 -171(2) . . . . ?
C3 C2 C7 C6 -2(3) . . . . ?
C1 C2 C7 C6 -174.8(17) . . . . ?
C5 C6 C7 C2 1(3) . . . . ?
C8 C6 C7 C2 171.2(18) . . . . ?
Tb2 O4 C8 O3 -2.0(19) 3_545 . . . ?
Tb2 O4 C8 C6 176.2(16) 3_545 . . . ?
Tb1 O3 C8 O4 122.0(17) 4_545 . . . ?
Tb2 O3 C8 O4 1.9(19) 3_545 . . . ?
Tb1 O3 C8 C6 -56(2) 4_545 . . . ?
Tb2 O3 C8 C6 -176.3(16) 3_545 . . . ?
Tb1 O3 C8 Tb2 120.1(14) 4_545 . . 3_545 ?
C5 C6 C8 O4 -15(3) . . . . ?
C7 C6 C8 O4 174.1(19) . . . . ?
C5 C6 C8 O3 162.7(19) . . . . ?
C7 C6 C8 O3 -8(3) . . . . ?
C5 C4 C9 C14 32(4) . . . . ?
C3 C4 C9 C14 -154(3) . . . . ?
C5 C4 C9 C10 -147(3) . . . . ?
C3 C4 C9 C10 27(4) . . . . ?
C14 C9 C10 C11 -7(5) . . . . ?
C4 C9 C10 C11 172(3) . . . . ?
C9 C10 C11 C12 2(5) . . . . ?
C10 C11 C12 N1 -180(3) . . . . ?
C10 C11 C12 C13 0(5) . . . . ?
N2 N1 C12 C11 -11(6) . . . . ?
C15 N1 C12 C11 -178(7) . . . . ?
N2 N1 C12 C13 169(4) . . . . ?
C15 N1 C12 C13 2(8) . . . . ?
C11 C12 C13 C14 2(6) . . . . ?
N1 C12 C13 C14 -178(3) . . . . ?
C10 C9 C14 C13 10(5) . . . . ?
C4 C9 C14 C13 -169(3) . . . . ?
C12 C13 C14 C9 -7(6) . . . . ?
N2 N1 C15 N3 13(9) . . . . ?
C12 N1 C15 N3 -178(5) . . . . ?
C16 N3 C15 N1 -13(10) . . . . ?
N1 N2 C16 N3 1(8) . . . . ?
C15 N3 C16 N2 8(10) . . . . ?
Tb1 O5 C17 O6 14.3(18) . . . . ?
Tb1 O5 C17 C18 -164.1(16) . . . . ?
Tb1 O6 C17 O5 -15(2) . . . . ?
Tb1 O6 C17 C18 163.2(14) . . . . ?
O5 C17 C18 C23 -10(3) . . . . ?
O6 C17 C18 C23 171.4(19) . . . . ?
Tb1 C17 C18 C23 -119(5) . . . . ?
O5 C17 C18 C19 160.4(19) . . . . ?
O6 C17 C18 C19 -18(3) . . . . ?
Tb1 C17 C18 C19 51(6) . . . . ?
C23 C18 C19 C20 -11(3) . . . . ?
C17 C18 C19 C20 178(2) . . . . ?
C18 C19 C20 C21 12(3) . . . . ?
C18 C19 C20 C24 -178.4(18) . . . . ?
C19 C20 C21 C22 -6(3) . . . . ?
C24 C20 C21 C22 -176.2(19) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C20 C21 C22 C25 180(2) . . . . ?
C21 C22 C23 C18 1(3) . . . . ?
C25 C22 C23 C18 -179(2) . . . . ?
C19 C18 C23 C22 3(3) . . . . ?
C17 C18 C23 C22 175(2) . . . . ?
Tb2 O7 C24 O8 -6.1(18) . . . . ?
Tb2 O7 C24 C20 168.6(15) . . . . ?
Tb1 O8 C24 O7 -109.4(18) 2 . . . ?
Tb2 O8 C24 O7 6.1(18) . . . . ?
Tb1 O8 C24 C20 75.6(19) 2 . . . ?
Tb2 O8 C24 C20 -168.9(14) . . . . ?
Tb1 O8 C24 Tb2 -115.5(12) 2 . . . ?
C19 C20 C24 O7 -154(2) . . . . ?
C21 C20 C24 O7 17(3) . . . . ?
C19 C20 C24 O8 21(3) . . . . ?
C21 C20 C24 O8 -168.6(17) . . . . ?
C21 C22 C25 C30 -150(3) . . . . ?
C23 C22 C25 C30 30(4) . . . . ?
C21 C22 C25 C26 33(3) . . . . ?
C23 C22 C25 C26 -147(3) . . . . ?
C30 C25 C26 C27 4(4) . . . . ?
C22 C25 C26 C27 -180(3) . . . . ?
C25 C26 C27 C28 -1(5) . . . . ?
C26 C27 C28 C29 -2(5) . . . . ?
C26 C27 C28 N4 176(3) . . . . ?
N5 N4 C28 C27 -9(5) . . . . ?
C31 N4 C28 C27 161(4) . . . . ?
N5 N4 C28 C29 170(3) . . . . ?
C31 N4 C28 C29 -20(5) . . . . ?
C27 C28 C29 C30 4(5) . . . . ?
N4 C28 C29 C30 -175(3) . . . . ?
C28 C29 C30 C25 -1(5) . . . . ?
C26 C25 C30 C29 -2(5) . . . . ?
C22 C25 C30 C29 -179(3) . . . . ?
N5 N4 C31 N6 -7(5) . . . . ?
C28 N4 C31 N6 -178(3) . . . . ?
C32 N6 C31 N4 7(5) . . . . ?
N4 N5 C32 N6 1(6) . . . . ?
C31 N6 C32 N5 -5(6) . . . . ?
Tb1 O10 C33 O9 -3(2) . . . . ?
Tb1 O10 C33 C34 171.4(17) . . . . ?
Tb1 O9 C33 O10 3(2) . . . . ?
Tb1 O9 C33 C34 -171.7(16) . . . . ?
O10 C33 C34 C35 176(2) . . . . ?
O9 C33 C34 C35 -9(3) . . . . ?
O10 C33 C34 C39 -4(3) . . . . ?
O9 C33 C34 C39 170.4(17) . . . . ?
C39 C34 C35 C36 -2(3) . . . . ?
C33 C34 C35 C36 177.2(19) . . . . ?
C34 C35 C36 C37 3(3) . . . . ?
C34 C35 C36 C41 178(2) . . . . ?
C35 C36 C37 C38 -3(3) . . . . ?
C41 C36 C37 C38 -178(2) . . . . ?
C36 C37 C38 C39 3(3) . . . . ?
C36 C37 C38 C40 -179(2) . . . . ?
C37 C38 C39 C34 -2(3) . . . . ?
C40 C38 C39 C34 179.2(17) . . . . ?
C35 C34 C39 C38 2(3) . . . . ?
C33 C34 C39 C38 -177.5(19) . . . . ?
Tb2 O12 C40 O11 30(4) 2_565 . . . ?
Tb2 O12 C40 C38 -148(2) 2_565 . . . ?
Tb1 O11 C40 O12 85(3) 4 . . . ?
Tb1 O11 C40 C38 -97(2) 4 . . . ?
C39 C38 C40 O12 162(2) . . . . ?
C37 C38 C40 O12 -16(3) . . . . ?
C39 C38 C40 O11 -16(3) . . . . ?
C37 C38 C40 O11 165.6(19) . . . . ?
C37 C36 C41 C42 33(4) . . . . ?
C35 C36 C41 C42 -143(3) . . . . ?
C37 C36 C41 C46 -138(2) . . . . ?
C35 C36 C41 C46 47(3) . . . . ?
C46 C41 C42 C43 -5(5) . . . . ?
C36 C41 C42 C43 -176(3) . . . . ?
C41 C42 C43 C44 1(5) . . . . ?
C48 N7 C44 C45 24(4) . . . . ?
N8 N7 C44 C45 -152(3) . . . . ?
C48 N7 C44 C43 -154(3) . . . . ?
N8 N7 C44 C43 29(3) . . . . ?
C42 C43 C44 C45 0(4) . . . . ?
C42 C43 C44 N7 179(3) . . . . ?
N7 C44 C45 C46 -177(3) . . . . ?
C43 C44 C45 C46 2(5) . . . . ?
C44 C45 C46 C41 -5(5) . . . . ?
C42 C41 C46 C45 7(4) . . . . ?
C36 C41 C46 C45 177(3) . . . . ?
N7 N8 C47 N9 3(3) . . . . ?
C48 N9 C47 N8 -4(3) . . . . ?
Tb2 N9 C47 N8 -179.0(17) 8_566 . . . ?
C47 N9 C48 N7 3(3) . . . . ?
Tb2 N9 C48 N7 177.5(13) 8_566 . . . ?
N8 N7 C48 N9 -1(3) . . . . ?
C44 N7 C48 N9 -178(2) . . . . ?

_refine_diff_density_max         7.185
_refine_diff_density_min         -8.169
_refine_diff_density_rms         0.403

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_a221012d_sq
_database_code_depnum_ccdc_archive 'CCDC 2213806'
loop_
_audit_author_name
_audit_author_address
'Bin Ding'
;tianjin normal university
China
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49.35 H33.25 Eu2 N9.45 O14'
_chemical_formula_sum            'C49.35 H33.25 Eu2 N9.45 O14'
_chemical_formula_weight         1286.52
_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 0.0033 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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   22.6951(13)
_cell_length_b                   13.7413(6)
_cell_length_c                   35.681(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.363(6)
_cell_angle_gamma                90
_cell_volume                     10909.4(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2430
_cell_measurement_theta_min      3.0300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25053
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.742
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5479
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  23.00   1.00   14.15    --  -10.77 -99.00-120.00   29
  2  ω    -55.00  40.00   1.00   14.15    --   11.63 -57.00 -30.00   95
  3  ω     -2.00  75.00   1.00   14.15    --   11.63  38.00 150.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0050171000
_diffrn_orient_matrix_UB_12      -0.0508751000
_diffrn_orient_matrix_UB_13      -0.0007251000
_diffrn_orient_matrix_UB_21      -0.0257949000
_diffrn_orient_matrix_UB_22      -0.0045993000
_diffrn_orient_matrix_UB_23      -0.0147651000
_diffrn_orient_matrix_UB_31      0.0180272000
_diffrn_orient_matrix_UB_32      0.0076085000
_diffrn_orient_matrix_UB_33      -0.0138741000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7813
_reflns_number_total             9600
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -2.355
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.086
_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)+(0.0397P)²+115.8661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1195
_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) groups, All O(H,H) groups
2. Restrained distances
 N7A-C35 = N7-C35
 1.45 with sigma of 0.01
 O13-C49
 1.15 with sigma of 0.01
 C51-C50
 2.2 with sigma of 0.01
 N10-C51 = N10-C50
 1.5 with sigma of 0.01
 N10-C49
 1.32 with sigma of 0.01
 O13-C49 \\sim O13A-C49
 with sigma of 0.02
 Eu2-O13 \\sim Eu2-O13A
 with sigma of 0.02
 C51-C49 \\sim C49-C50
 with sigma of 0.001
3. Restrained planarity
 N10, C49, C50, C51
 with sigma of 0.001
 N7, N8, N9, C33, C34
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
O13 \\sim N10 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C28 \\sim C29 \\sim C30 \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(N9A) \\sim Ueq, Uanis(N9) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C34A) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O13) = Uanis(O13A)
Uanis(N7A) = Uanis(N7)
Uanis(N8A) = Uanis(N8)
Uanis(C33A) = Uanis(C33)
Uanis(N9) = Uanis(N9A)
Uanis(C34) = Uanis(C34A)
5. Others
 Sof(N7A)=Sof(C34A)=Sof(H34A)=Sof(N9A)=Sof(C33A)=Sof(H33A)=Sof(N8A)=1-FVAR(1)
 Sof(N7)=Sof(N8)=Sof(C33)=Sof(H33)=Sof(N9)=Sof(C34)=Sof(H34)=FVAR(1)
 Fixed Sof: O13(0.45) N10(0.45) C49(0.45) H49(0.45) C50(0.45) H50A(0.45)
 H50B(0.45) H50C(0.45) C51(0.45) H51A(0.45) H51B(0.45) H51C(0.45) O13A(0.55)
 H13A(0.55) H13B(0.55)
6.a Riding coordinates:
 O14(H14A,H14B), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), O13A(H13A,H13B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C28(H28),
  C30(H30), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C44(H44),
 C46(H46), C33(H33), C34(H34), C49(H49), C34A(H34A), C33A(H33A)
6.c Fitted pentagon refined as free rotating group:
 N7(N8,C33,N9,C34), N7A(C34A,N9A,C33A,N8A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.66951(2) 0.72046(2) 0.75889(2) 0.01973(11) Uani 1 1 d . . . . .
Eu2 Eu 0.77339(2) 0.98816(2) 0.67425(2) 0.01948(11) Uani 1 1 d D . . . .
O1 O 0.5643(2) 0.7363(4) 0.73598(15) 0.0375(13) Uani 1 1 d . . . . .
O2 O 0.6181(2) 0.7822(4) 0.69388(14) 0.0316(12) Uani 1 1 d . . . . .
O3 O 0.3592(2) 0.6107(3) 0.69299(13) 0.0257(11) Uani 1 1 d . . . . .
O4 O 0.3255(2) 0.5887(4) 0.63112(15) 0.0382(13) Uani 1 1 d . . . . .
O5 O 0.7549(3) 0.8200(4) 0.67338(14) 0.0355(13) Uani 1 1 d . . . . .
O6 O 0.7447(2) 0.7323(3) 0.72444(13) 0.0283(11) Uani 1 1 d . . . . .
O7 O 0.8256(3) 0.3959(4) 0.73402(15) 0.0434(15) Uani 1 1 d . . . . .
O8 O 0.8258(3) 0.3135(3) 0.68168(15) 0.0356(13) Uani 1 1 d . . . . .
O9 O 0.7576(2) 0.6488(3) 0.79844(14) 0.0256(11) Uani 1 1 d . . . . .
O10 O 0.7960(2) 0.6199(4) 0.85910(14) 0.0320(12) Uani 1 1 d . . . . .
O11 O 0.8065(2) 0.9577(4) 0.73920(14) 0.0372(13) Uani 1 1 d . . . . .
O12 O 0.8516(3) 1.0764(4) 0.77635(15) 0.0370(13) Uani 1 1 d . . . . .
O14 O 0.6727(3) 0.9636(4) 0.6854(2) 0.0565(18) Uani 1 1 d . . . . .
H14A H 0.665543 0.902415 0.686493 0.085 Uiso 1 1 d R U . . .
H14B H 0.647073 0.993635 0.670393 0.085 Uiso 1 1 d R U . . .
N1 N 0.4645(4) 0.8992(6) 0.4528(2) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.4136(4) 0.9096(8) 0.4271(3) 0.086(3) Uani 1 1 d . . . . .
N3 N 0.4908(5) 0.9479(8) 0.4011(3) 0.089(3) Uani 1 1 d . . . . .
N4 N 0.7897(3) 0.5922(5) 0.45580(17) 0.0344(16) Uani 1 1 d . . . . .
N5 N 0.8299(3) 0.6506(5) 0.44205(18) 0.0413(18) Uani 1 1 d . . . . .
N6 N 0.7687(3) 0.5709(4) 0.39397(16) 0.0295(14) Uani 1 1 d . . . . .
C1 C 0.4317(5) 0.9409(11) 0.3957(3) 0.089(4) Uani 1 1 d . . . . .
H1 H 0.405784 0.956001 0.372890 0.107 Uiso 1 1 calc R U . . .
C2 C 0.5107(5) 0.9234(9) 0.4374(3) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.550749 0.923307 0.449910 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4653(4) 0.8672(7) 0.4912(2) 0.044(2) Uani 1 1 d . . . . .
C4 C 0.4120(4) 0.8649(8) 0.5046(3) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.376344 0.885278 0.489094 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4123(4) 0.8318(8) 0.5416(3) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.376526 0.830444 0.550528 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4648(3) 0.8009(6) 0.5652(2) 0.0360(19) Uani 1 1 d . . . . .
C7 C 0.5174(4) 0.8048(8) 0.5511(3) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.553403 0.785253 0.566560 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5173(4) 0.8378(8) 0.5141(3) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.553033 0.839678 0.505060 0.064 Uiso 1 1 calc R U . . .
C9 C 0.4647(3) 0.7653(6) 0.6043(2) 0.0331(18) Uani 1 1 d . . . . .
C10 C 0.5143(3) 0.7792(6) 0.6340(2) 0.0351(19) Uani 1 1 d . . . . .
H10 H 0.547943 0.811862 0.629183 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5142(3) 0.7452(5) 0.6705(2) 0.0275(17) Uani 1 1 d . . . . .
C12 C 0.4645(3) 0.6983(5) 0.6784(2) 0.0287(17) Uani 1 1 d . . . . .
H12 H 0.464141 0.678007 0.703238 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4152(3) 0.6814(5) 0.6498(2) 0.0272(17) Uani 1 1 d . . . . .
C14 C 0.4151(3) 0.7143(6) 0.6128(2) 0.0308(18) Uani 1 1 d . . . . .
H14 H 0.381915 0.702470 0.593513 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5689(3) 0.7576(5) 0.7019(2) 0.0273(16) Uani 1 1 d . . . . .
C16 C 0.3627(3) 0.6254(5) 0.6579(2) 0.0247(16) Uani 1 1 d . . . . .
C17 C 0.8150(3) 0.6354(6) 0.4051(2) 0.0369(19) Uani 1 1 d . . . . .
H17 H 0.834462 0.666128 0.387769 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7542(4) 0.5476(6) 0.4270(2) 0.0336(18) Uani 1 1 d . . . . .
H18 H 0.723199 0.505547 0.429698 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7905(4) 0.5861(6) 0.4961(2) 0.0336(18) Uani 1 1 d . . . . .
C20 C 0.8110(4) 0.6643(6) 0.5190(2) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.823952 0.720721 0.508708 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8120(4) 0.6571(6) 0.5581(2) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.826236 0.709374 0.573845 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7921(4) 0.5736(5) 0.5743(2) 0.0328(18) Uani 1 1 d . . . . .
C23 C 0.7710(4) 0.4968(6) 0.5496(2) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.756996 0.440493 0.559431 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7704(4) 0.5030(6) 0.5109(2) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.756463 0.451034 0.494879 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7916(3) 0.5700(5) 0.6154(2) 0.0275(8) Uani 1 1 d . U . . .
C26 C 0.8060(3) 0.4852(5) 0.6368(2) 0.0272(8) Uani 1 1 d . U . . .
H26 H 0.816187 0.429056 0.624955 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8051(3) 0.4842(5) 0.67602(19) 0.0264(8) Uani 1 1 d . U . . .
C28 C 0.7893(3) 0.5667(5) 0.6938(2) 0.0258(8) Uani 1 1 d . U . . .
H28 H 0.788253 0.565550 0.719749 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7748(3) 0.6518(5) 0.67270(19) 0.0266(8) Uani 1 1 d . U . . .
C30 C 0.7765(3) 0.6523(5) 0.6344(2) 0.0272(8) Uani 1 1 d . U . . .
H30 H 0.767152 0.709611 0.620570 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7566(3) 0.7417(5) 0.69170(19) 0.0218(15) Uani 1 1 d . . . . .
C32 C 0.8209(3) 0.3925(5) 0.69853(19) 0.0214(15) Uani 1 1 d . . . . .
C35 C 0.9091(4) 1.0172(7) 0.9882(2) 0.047(2) Uani 1 1 d D . . . .
C36 C 0.9191(5) 0.9215(7) 0.9817(3) 0.061(3) Uani 1 1 d . . . . .
H36 H 0.935146 0.880159 1.001715 0.073 Uiso 1 1 calc R U . . .
C37 C 0.9051(5) 0.8876(7) 0.9446(3) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.911817 0.822362 0.939980 0.067 Uiso 1 1 calc R U . . .
C38 C 0.8811(4) 0.9476(6) 0.9140(2) 0.0347(18) Uani 1 1 d . . . . .
C39 C 0.8727(4) 1.0456(6) 0.9227(2) 0.046(2) Uani 1 1 d . . . . .
H39 H 0.857244 1.088433 0.903038 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8869(4) 1.0802(7) 0.9600(3) 0.053(2) Uani 1 1 d . . . . .
H40 H 0.881286 1.145384 0.965370 0.063 Uiso 1 1 calc R U . . .
C41 C 0.8610(3) 0.9082(5) 0.8750(2) 0.0304(17) Uani 1 1 d . . . . .
C42 C 0.8402(3) 0.8128(5) 0.8700(2) 0.0300(17) Uani 1 1 d . . . . .
H42 H 0.841420 0.773672 0.891380 0.036 Uiso 1 1 calc R U . . .
C43 C 0.8176(3) 0.7742(5) 0.83395(19) 0.0233(15) Uani 1 1 d . . . . .
C44 C 0.8176(3) 0.8313(5) 0.8017(2) 0.0238(16) Uani 1 1 d . . . . .
H44 H 0.803813 0.805353 0.777510 0.029 Uiso 1 1 calc R U . . .
C45 C 0.8379(3) 0.9264(5) 0.80557(19) 0.0240(16) Uani 1 1 d . . . . .
C46 C 0.8597(3) 0.9646(5) 0.8420(2) 0.0293(17) Uani 1 1 d . . . . .
H46 H 0.873625 1.028435 0.844387 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7899(3) 0.6752(5) 0.8306(2) 0.0223(15) Uani 1 1 d . . . . .
C48 C 0.8327(3) 0.9904(5) 0.7710(2) 0.0280(17) Uani 1 1 d . . . . .
O13 O 0.8637(10) 0.906(5) 0.6658(17) 0.070(5) Uani 0.45 1 d D U P A 1
N7 N 0.9080(13) 1.058(2) 1.0250(4) 0.046(4) Uani 0.353(10) 1 d DG . P B 1
N8 N 0.9371(17) 1.147(2) 1.0379(7) 0.105(7) Uani 0.353(10) 1 d G . P B 1
C33 C 0.9424(14) 1.1512(19) 1.0782(7) 0.109(6) Uani 0.353(10) 1 d G . P B 1
H33 H 0.959682 1.201697 1.093966 0.131 Uiso 0.353(10) 1 calc R U P B 1
N9 N 0.9165(11) 1.065(2) 1.0901(4) 0.089(5) Uani 0.353(10) 1 d G U P B 1
C34 C 0.8953(11) 1.0076(16) 1.0572(7) 0.072(4) Uani 0.353(10) 1 d G U P B 1
H34 H 0.876423 0.947489 1.056900 0.086 Uiso 0.353(10) 1 calc R U P B 1
N10 N 0.9530(6) 0.8300(11) 0.67821(17) 0.093(5) Uani 0.45 1 d D U P A 1
C49 C 0.9144(7) 0.8998(14) 0.6775(4) 0.082(5) Uani 0.45 1 d D U P A 1
H49 H 0.931404 0.956897 0.688735 0.098 Uiso 0.45 1 calc R U P A 1
C50 C 0.9437(11) 0.7226(11) 0.6727(6) 0.135(10) Uani 0.45 1 d D U P A 1
H50A H 0.942478 0.692650 0.696875 0.202 Uiso 0.45 1 d R U P A 1
H50B H 0.976428 0.695960 0.662665 0.202 Uiso 0.45 1 d R U P A 1
H50C H 0.906568 0.710370 0.655205 0.202 Uiso 0.45 1 d R U P A 1
C51 C 1.0189(6) 0.8274(19) 0.6844(5) 0.133(9) Uani 0.45 1 d D U P A 1
H51A H 1.033799 0.892686 0.684193 0.200 Uiso 0.45 1 d R U P A 1
H51B H 1.031089 0.790446 0.664433 0.200 Uiso 0.45 1 d R U P A 1
H51C H 1.034809 0.797766 0.708683 0.200 Uiso 0.45 1 d R U P A 1
O13A O 0.8664(9) 0.903(4) 0.6728(14) 0.070(5) Uani 0.55 1 d D . P A 2
H13A H 0.880840 0.894821 0.653861 0.105 Uiso 0.55 1 d R U P A 2
H13B H 0.875670 0.856611 0.687671 0.105 Uiso 0.55 1 d R U P A 2
N7A N 0.9275(5) 1.0464(11) 1.0270(2) 0.046(4) Uani 0.647(10) 1 d DG . P B 2
C34A C 0.9559(6) 0.9980(8) 1.0609(3) 0.072(4) Uani 0.647(10) 1 d G U P B 2
H34A H 0.969996 0.934343 1.062617 0.086 Uiso 0.647(10) 1 calc R U P B 2
N9A N 0.9589(6) 1.0640(11) 1.0919(2) 0.089(5) Uani 0.647(10) 1 d G U P B 2
C33A C 0.9324(8) 1.1532(9) 1.0770(4) 0.109(6) Uani 0.647(10) 1 d G . P B 2
H33A H 0.928413 1.208895 1.091127 0.131 Uiso 0.647(10) 1 calc R U P B 2
N8A N 0.9129(8) 1.1422(10) 1.0369(4) 0.105(7) Uani 0.647(10) 1 d G . P B 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 Eu2 4.0426(5) 4_646 ?
Eu1 O1 2.376(5) . ?
Eu1 O2 2.529(5) . ?
Eu1 O3 2.468(4) 2_656 ?
Eu1 O6 2.297(4) . ?
Eu1 O7 2.424(5) 4_656 ?
Eu1 O8 2.460(5) 4_656 ?
Eu1 O9 2.419(5) . ?
Eu1 O12 2.343(5) 4_646 ?
Eu1 C32 2.795(7) 4_656 ?
Eu2 O3 2.561(5) 3 ?
Eu2 O4 2.528(5) 3 ?
Eu2 O5 2.348(5) . ?
Eu2 O9 2.566(5) 4_656 ?
Eu2 O10 2.537(5) 4_656 ?
Eu2 O11 2.329(5) . ?
Eu2 O14 2.421(5) . ?
Eu2 N6 2.565(6) 7_666 ?
Eu2 C16 2.911(7) 3 ?
Eu2 C47 2.933(7) 4_656 ?
Eu2 O13 2.410(13) . ?
Eu2 O13A 2.424(11) . ?
O1 C15 1.273(8) . ?
O2 C15 1.253(8) . ?
O3 C16 1.286(8) . ?
O4 C16 1.250(9) . ?
O5 C31 1.255(8) . ?
O6 C31 1.256(8) . ?
O7 C32 1.251(8) . ?
O8 C32 1.256(8) . ?
O9 C47 1.285(8) . ?
O10 C47 1.256(8) . ?
O11 C48 1.258(9) . ?
O12 C48 1.258(9) . ?
O14 H14A 0.8578 . ?
O14 H14B 0.8205 . ?
N1 N2 1.332(12) . ?
N1 C2 1.320(11) . ?
N1 C3 1.435(10) . ?
N2 C1 1.337(14) . ?
N3 C1 1.319(14) . ?
N3 C2 1.329(13) . ?
N4 N5 1.375(9) . ?
N4 C18 1.324(10) . ?
N4 C19 1.438(9) . ?
N5 C17 1.310(10) . ?
N6 C17 1.373(10) . ?
N6 C18 1.325(9) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.385(12) . ?
C3 C8 1.359(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(12) . ?
C6 C7 1.386(11) . ?
C6 C9 1.480(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(11) . ?
C9 C14 1.408(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(10) . ?
C11 C12 1.378(10) . ?
C11 C15 1.511(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(10) . ?
C13 C14 1.394(10) . ?
C13 C16 1.494(10) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.376(11) . ?
C19 C24 1.372(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(11) . ?
C22 C23 1.398(11) . ?
C22 C25 1.470(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(10) . ?
C25 C30 1.396(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(9) . ?
C27 C28 1.382(9) . ?
C27 C32 1.500(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(10) . ?
C29 C30 1.376(9) . ?
C29 C31 1.506(9) . ?
C30 H30 0.9300 . ?
C35 C36 1.362(13) . ?
C35 C40 1.347(12) . ?
C35 N7 1.431(10) . ?
C35 N7A 1.424(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(12) . ?
C38 C39 1.404(12) . ?
C38 C41 1.479(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(10) . ?
C41 C46 1.405(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(10) . ?
C43 C44 1.391(9) . ?
C43 C47 1.493(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(10) . ?
C45 C46 1.398(10) . ?
C45 C48 1.499(10) . ?
C46 H46 0.9300 . ?
O13 C49 1.146(10) . ?
N7 N8 1.4200 . ?
N7 C34 1.4200 . ?
N8 C33 1.4200 . ?
C33 H33 0.9300 . ?
C33 N9 1.4200 . ?
N9 C34 1.4200 . ?
C34 H34 0.9300 . ?
N10 C49 1.295(10) . ?
N10 C50 1.498(10) . ?
N10 C51 1.468(10) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9597 . ?
C50 H50B 0.9599 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O13A H13A 0.8129 . ?
O13A H13B 0.8298 . ?
N7A C34A 1.4200 . ?
N7A N8A 1.4200 . ?
C34A H34A 0.9300 . ?
C34A N9A 1.4200 . ?
N9A C33A 1.4200 . ?
C33A H33A 0.9300 . ?
C33A N8A 1.4200 . ?

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 Eu2 117.32(13) . 4_646 ?
O1 Eu1 O2 53.36(16) . . ?
O1 Eu1 O3 84.86(17) . 2_656 ?
O1 Eu1 O7 88.1(2) . 4_656 ?
O1 Eu1 O8 96.84(19) . 4_656 ?
O1 Eu1 O9 153.81(17) . . ?
O1 Eu1 C32 94.3(2) . 4_656 ?
O2 Eu1 Eu2 147.41(12) . 4_646 ?
O2 Eu1 C32 100.81(19) . 4_656 ?
O3 Eu1 Eu2 37.29(10) 2_656 4_646 ?
O3 Eu1 O2 134.93(16) 2_656 . ?
O3 Eu1 C32 98.15(17) 2_656 4_656 ?
O6 Eu1 Eu2 100.72(12) . 4_646 ?
O6 Eu1 O1 127.70(17) . . ?
O6 Eu1 O2 75.07(16) . . ?
O6 Eu1 O3 137.85(16) . 2_656 ?
O6 Eu1 O7 87.81(18) . 4_656 ?
O6 Eu1 O8 120.90(17) . 4_656 ?
O6 Eu1 O9 74.03(17) . . ?
O6 Eu1 O12 82.38(18) . 4_646 ?
O6 Eu1 C32 104.15(18) . 4_656 ?
O7 Eu1 Eu2 136.12(14) 4_656 4_646 ?
O7 Eu1 O2 76.44(18) 4_656 . ?
O7 Eu1 O3 123.25(16) 4_656 2_656 ?
O7 Eu1 O8 53.14(17) 4_656 4_656 ?
O7 Eu1 C32 26.53(18) 4_656 4_656 ?
O8 Eu1 Eu2 86.96(12) 4_656 4_646 ?
O8 Eu1 O2 123.39(17) 4_656 . ?
O8 Eu1 O3 71.97(16) 4_656 2_656 ?
O8 Eu1 C32 26.70(17) 4_656 4_656 ?
O9 Eu1 Eu2 37.05(11) . 4_646 ?
O9 Eu1 O2 148.29(16) . . ?
O9 Eu1 O3 69.28(15) . 2_656 ?
O9 Eu1 O7 109.18(18) . 4_656 ?
O9 Eu1 O8 79.51(18) . 4_656 ?
O9 Eu1 C32 93.46(18) . 4_656 ?
O12 Eu1 Eu2 69.96(13) 4_646 4_646 ?
O12 Eu1 O1 78.9(2) 4_646 . ?
O12 Eu1 O2 77.46(17) 4_646 . ?
O12 Eu1 O3 78.63(17) 4_646 2_656 ?
O12 Eu1 O7 153.69(18) 4_646 4_656 ?
O12 Eu1 O8 150.57(17) 4_646 4_656 ?
O12 Eu1 O9 91.54(17) 4_646 . ?
O12 Eu1 C32 172.67(19) 4_646 4_656 ?
C32 Eu1 Eu2 111.42(14) 4_656 4_646 ?
O3 Eu2 O9 65.61(14) 3 4_656 ?
O3 Eu2 N6 125.26(17) 3 7_666 ?
O3 Eu2 C16 26.20(17) 3 3 ?
O3 Eu2 C47 77.17(17) 3 4_656 ?
O4 Eu2 O3 51.46(16) 3 3 ?
O4 Eu2 O9 87.54(16) 3 4_656 ?
O4 Eu2 O10 69.26(17) 3 4_656 ?
O4 Eu2 N6 74.13(18) 3 7_666 ?
O4 Eu2 C16 25.34(18) 3 3 ?
O4 Eu2 C47 76.56(18) 3 4_656 ?
O5 Eu2 O3 140.81(18) . 3 ?
O5 Eu2 O4 129.33(17) . 3 ?
O5 Eu2 O9 142.17(16) . 4_656 ?
O5 Eu2 O10 127.11(18) . 4_656 ?
O5 Eu2 O14 72.10(19) . . ?
O5 Eu2 N6 69.14(18) . 7_666 ?
O5 Eu2 C16 139.87(19) . 3 ?
O5 Eu2 C47 141.04(19) . 4_656 ?
O5 Eu2 O13 72.0(17) . . ?
O5 Eu2 O13A 71.2(13) . . ?
O9 Eu2 C16 76.88(17) 4_656 3 ?
O9 Eu2 C47 25.94(17) 4_656 4_656 ?
O10 Eu2 O3 91.34(16) 4_656 3 ?
O10 Eu2 O9 51.16(15) 4_656 4_656 ?
O10 Eu2 N6 72.55(18) 4_656 7_666 ?
O10 Eu2 C16 80.58(18) 4_656 3 ?
O10 Eu2 C47 25.24(17) 4_656 4_656 ?
O11 Eu2 O3 77.24(17) . 3 ?
O11 Eu2 O4 127.32(18) . 3 ?
O11 Eu2 O5 81.83(18) . . ?
O11 Eu2 O9 80.54(17) . 4_656 ?
O11 Eu2 O10 130.07(18) . 4_656 ?
O11 Eu2 O14 86.6(2) . . ?
O11 Eu2 N6 150.94(19) . 7_666 ?
O11 Eu2 C16 102.43(19) . 3 ?
O11 Eu2 C47 105.9(2) . 4_656 ?
O11 Eu2 O13 85.7(16) . . ?
O11 Eu2 O13A 79.8(13) . . ?
O14 Eu2 O3 137.98(18) . 3 ?
O14 Eu2 O4 138.3(2) . 3 ?
O14 Eu2 O9 73.67(18) . 4_656 ?
O14 Eu2 O10 69.98(18) . 4_656 ?
O14 Eu2 N6 85.7(2) . 7_666 ?
O14 Eu2 C16 147.27(19) . 3 ?
O14 Eu2 C47 70.38(18) . 4_656 ?
O14 Eu2 O13A 142.3(15) . . ?
N6 Eu2 O9 123.62(17) 7_666 4_656 ?
N6 Eu2 C16 99.1(2) 7_666 3 ?
N6 Eu2 C47 97.77(19) 7_666 4_656 ?
C16 Eu2 C47 76.89(19) 3 4_656 ?
O13 Eu2 O3 73.6(14) . 3 ?
O13 Eu2 O4 71(2) . 3 ?
O13 Eu2 O9 138.9(12) . 4_656 ?
O13 Eu2 O10 138(2) . 4_656 ?
O13 Eu2 O14 144.0(18) . . ?
O13 Eu2 N6 84.3(10) . 7_666 ?
O13 Eu2 C16 68.6(19) . 3 ?
O13 Eu2 C47 145(2) . 4_656 ?
O13A Eu2 C47 147.2(15) . 4_656 ?
C15 O1 Eu1 94.8(4) . . ?
C15 O2 Eu1 88.2(4) . . ?
Eu1 O3 Eu2 106.98(16) 2_656 3_445 ?
C16 O3 Eu1 131.0(4) . 2_656 ?
C16 O3 Eu2 92.3(4) . 3_445 ?
C16 O4 Eu2 94.7(4) . 3_445 ?
C31 O5 Eu2 148.1(5) . . ?
C31 O6 Eu1 145.3(5) . . ?
C32 O7 Eu1 93.5(4) . 4_646 ?
C32 O8 Eu1 91.7(4) . 4_646 ?
Eu1 O9 Eu2 108.34(17) . 4_646 ?
C47 O9 Eu1 131.7(4) . . ?
C47 O9 Eu2 93.2(4) . 4_646 ?
C47 O10 Eu2 95.3(4) . 4_646 ?
C48 O11 Eu2 146.8(5) . . ?
C48 O12 Eu1 133.2(5) . 4_656 ?
Eu2 O14 H14A 109.6 . . ?
Eu2 O14 H14B 113.0 . . ?
H14A O14 H14B 114.0 . . ?
N2 N1 C3 122.4(8) . . ?
C2 N1 N2 109.8(8) . . ?
C2 N1 C3 127.8(8) . . ?
N1 N2 C1 104.1(9) . . ?
C1 N3 C2 105.3(9) . . ?
N5 N4 C19 120.9(6) . . ?
C18 N4 N5 109.8(6) . . ?
C18 N4 C19 129.4(7) . . ?
C17 N5 N4 102.0(6) . . ?
C17 N6 Eu2 126.9(5) . 7_666 ?
C18 N6 Eu2 131.1(5) . 7_666 ?
C18 N6 C17 102.0(6) . . ?
N2 C1 H1 124.0 . . ?
N3 C1 N2 111.9(10) . . ?
N3 C1 H1 124.0 . . ?
N1 C2 N3 108.9(9) . . ?
N1 C2 H2 125.6 . . ?
N3 C2 H2 125.6 . . ?
C4 C3 N1 119.3(8) . . ?
C8 C3 N1 120.7(8) . . ?
C8 C3 C4 119.9(8) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(9) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(8) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.8(8) . . ?
C5 C6 C9 121.0(7) . . ?
C7 C6 C9 121.1(7) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(8) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 120.3(8) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C6 121.3(7) . . ?
C10 C9 C14 117.6(7) . . ?
C14 C9 C6 121.1(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(7) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C15 120.5(6) . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 C15 119.1(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 C16 120.3(6) . . ?
C14 C13 C16 119.9(7) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(7) . . ?
C13 C14 H14 119.6 . . ?
O1 C15 C11 118.3(6) . . ?
O2 C15 O1 121.7(7) . . ?
O2 C15 C11 119.9(6) . . ?
O3 C16 Eu2 61.5(3) . 3_445 ?
O3 C16 C13 118.3(6) . . ?
O4 C16 Eu2 59.9(4) . 3_445 ?
O4 C16 O3 121.2(6) . . ?
O4 C16 C13 120.3(6) . . ?
C13 C16 Eu2 170.5(5) . 3_445 ?
N5 C17 N6 115.2(7) . . ?
N5 C17 H17 122.4 . . ?
N6 C17 H17 122.4 . . ?
N4 C18 N6 111.0(7) . . ?
N4 C18 H18 124.5 . . ?
N6 C18 H18 124.5 . . ?
C20 C19 N4 119.0(7) . . ?
C24 C19 N4 119.5(7) . . ?
C24 C19 C20 121.5(7) . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.4(8) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(8) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C25 120.5(7) . . ?
C23 C22 C21 117.2(7) . . ?
C23 C22 C25 122.2(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.8(8) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C22 121.7(6) . . ?
C26 C25 C30 117.8(6) . . ?
C30 C25 C22 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(6) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C32 119.6(6) . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 C32 120.0(6) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C31 120.0(6) . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 C31 120.5(6) . . ?
C25 C30 H30 118.8 . . ?
C29 C30 C25 122.3(7) . . ?
C29 C30 H30 118.8 . . ?
O5 C31 C29 116.8(6) . . ?
O6 C31 O5 125.6(6) . . ?
O6 C31 C29 117.5(6) . . ?
O7 C32 Eu1 60.0(4) . 4_646 ?
O7 C32 O8 121.3(6) . . ?
O7 C32 C27 118.3(6) . . ?
O8 C32 Eu1 61.6(3) . 4_646 ?
O8 C32 C27 120.3(6) . . ?
C27 C32 Eu1 170.7(5) . 4_646 ?
C36 C35 N7 124.5(14) . . ?
C36 C35 N7A 114.2(10) . . ?
C40 C35 C36 123.0(8) . . ?
C40 C35 N7 111.3(13) . . ?
C40 C35 N7A 122.7(10) . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(9) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 118.9 . . ?
C36 C37 C38 122.3(9) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C39 116.3(8) . . ?
C37 C38 C41 121.5(7) . . ?
C39 C38 C41 122.0(7) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(8) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C39 118.5(8) . . ?
C35 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C42 C41 C38 119.9(7) . . ?
C42 C41 C46 117.5(7) . . ?
C46 C41 C38 122.6(7) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 122.1(7) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C47 119.6(6) . . ?
C44 C43 C42 119.3(7) . . ?
C44 C43 C47 121.0(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(7) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.8(6) . . ?
C44 C45 C48 120.1(7) . . ?
C46 C45 C48 119.9(7) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.1(7) . . ?
C45 C46 H46 119.5 . . ?
O9 C47 Eu2 60.9(3) . 4_646 ?
O9 C47 C43 119.1(6) . . ?
O10 C47 Eu2 59.5(4) . 4_646 ?
O10 C47 O9 120.3(6) . . ?
O10 C47 C43 120.5(6) . . ?
C43 C47 Eu2 175.1(5) . 4_646 ?
O11 C48 O12 124.0(7) . . ?
O11 C48 C45 118.6(7) . . ?
O12 C48 C45 117.2(7) . . ?
C49 O13 Eu2 144(2) . . ?
N8 N7 C35 123(2) . . ?
N8 N7 C34 108.0 . . ?
C34 N7 C35 127(2) . . ?
N7 N8 C33 108.0 . . ?
N8 C33 H33 126.0 . . ?
N8 C33 N9 108.0 . . ?
N9 C33 H33 126.0 . . ?
C34 N9 C33 108.0 . . ?
N7 C34 H34 126.0 . . ?
N9 C34 N7 108.0 . . ?
N9 C34 H34 126.0 . . ?
C49 N10 C50 130.5(8) . . ?
C49 N10 C51 133.3(8) . . ?
C51 N10 C50 96.2(8) . . ?
O13 C49 N10 134(3) . . ?
O13 C49 H49 113.2 . . ?
N10 C49 H49 113.2 . . ?
N10 C50 H50A 109.5 . . ?
N10 C50 H50B 109.0 . . ?
N10 C50 H50C 109.9 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C51 H51A 109.0 . . ?
N10 C51 H51B 109.6 . . ?
N10 C51 H51C 109.8 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Eu2 O13A H13A 125.4 . . ?
Eu2 O13A H13B 117.9 . . ?
H13A O13A H13B 109.5 . . ?
C34A N7A C35 134.1(11) . . ?
C34A N7A N8A 108.0 . . ?
N8A N7A C35 117.8(11) . . ?
N7A C34A H34A 126.0 . . ?
N7A C34A N9A 108.0 . . ?
N9A C34A H34A 126.0 . . ?
C33A N9A C34A 108.0 . . ?
N9A C33A H33A 126.0 . . ?
N9A C33A N8A 108.0 . . ?
N8A C33A H33A 126.0 . . ?
N7A N8A C33A 108.0 . . ?

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
Eu1 O1 C15 O2 -14.7(8) . . . . ?
Eu1 O1 C15 C11 160.8(6) . . . . ?
Eu1 O2 C15 O1 13.8(7) . . . . ?
Eu1 O2 C15 C11 -161.7(6) . . . . ?
Eu1 O3 C16 Eu2 -115.0(5) 2_656 . . 3_445 ?
Eu1 O3 C16 O4 -108.7(7) 2_656 . . . ?
Eu1 O3 C16 C13 75.9(8) 2_656 . . . ?
Eu1 O6 C31 O5 78.8(11) . . . . ?
Eu1 O6 C31 C29 -101.7(8) . . . . ?
Eu1 O7 C32 O8 -6.5(7) 4_646 . . . ?
Eu1 O7 C32 C27 169.5(5) 4_646 . . . ?
Eu1 O8 C32 O7 6.3(7) 4_646 . . . ?
Eu1 O8 C32 C27 -169.5(6) 4_646 . . . ?
Eu1 O9 C47 Eu2 118.2(5) . . . 4_646 ?
Eu1 O9 C47 O10 120.8(6) . . . . ?
Eu1 O9 C47 C43 -56.3(8) . . . . ?
Eu1 O12 C48 O11 17.8(11) 4_656 . . . ?
Eu1 O12 C48 C45 -157.3(5) 4_656 . . . ?
Eu2 O3 C16 O4 6.3(7) 3_445 . . . ?
Eu2 O3 C16 C13 -169.2(6) 3_445 . . . ?
Eu2 O4 C16 O3 -6.4(7) 3_445 . . . ?
Eu2 O4 C16 C13 169.0(6) 3_445 . . . ?
Eu2 O5 C31 O6 38.5(14) . . . . ?
Eu2 O5 C31 C29 -141.0(7) . . . . ?
Eu2 O9 C47 O10 2.7(6) 4_646 . . . ?
Eu2 O9 C47 C43 -174.4(5) 4_646 . . . ?
Eu2 O10 C47 O9 -2.7(7) 4_646 . . . ?
Eu2 O10 C47 C43 174.4(5) 4_646 . . . ?
Eu2 O11 C48 O12 2.8(14) . . . . ?
Eu2 O11 C48 C45 177.8(6) . . . . ?
Eu2 N6 C17 N5 -177.1(5) 7_666 . . . ?
Eu2 N6 C18 N4 176.8(5) 7_666 . . . ?
Eu2 O13 C49 N10 152(6) . . . . ?
N1 N2 C1 N3 1.3(17) . . . . ?
N1 C3 C4 C5 178.5(10) . . . . ?
N1 C3 C8 C7 -178.6(9) . . . . ?
N2 N1 C2 N3 -1.4(14) . . . . ?
N2 N1 C3 C4 -12.9(15) . . . . ?
N2 N1 C3 C8 166.0(10) . . . . ?
N4 N5 C17 N6 -0.5(9) . . . . ?
N4 C19 C20 C21 -179.5(8) . . . . ?
N4 C19 C24 C23 -179.9(8) . . . . ?
N5 N4 C18 N6 1.4(9) . . . . ?
N5 N4 C19 C20 27.8(11) . . . . ?
N5 N4 C19 C24 -152.7(8) . . . . ?
C1 N3 C2 N1 2.1(15) . . . . ?
C2 N1 N2 C1 0.0(14) . . . . ?
C2 N1 C3 C4 166.3(11) . . . . ?
C2 N1 C3 C8 -14.8(16) . . . . ?
C2 N3 C1 N2 -2.2(17) . . . . ?
C3 N1 N2 C1 179.4(10) . . . . ?
C3 N1 C2 N3 179.3(10) . . . . ?
C3 C4 C5 C6 -0.1(18) . . . . ?
C4 C3 C8 C7 0.3(16) . . . . ?
C4 C5 C6 C7 0.7(16) . . . . ?
C4 C5 C6 C9 -179.7(10) . . . . ?
C5 C6 C7 C8 -0.8(15) . . . . ?
C5 C6 C9 C10 -147.8(9) . . . . ?
C5 C6 C9 C14 33.6(13) . . . . ?
C6 C7 C8 C3 0.3(16) . . . . ?
C6 C9 C10 C11 -179.5(7) . . . . ?
C6 C9 C14 C13 -179.7(7) . . . . ?
C7 C6 C9 C10 31.8(13) . . . . ?
C7 C6 C9 C14 -146.8(9) . . . . ?
C8 C3 C4 C5 -0.4(16) . . . . ?
C9 C6 C7 C8 179.6(9) . . . . ?
C9 C10 C11 C12 -1.2(12) . . . . ?
C9 C10 C11 C15 177.8(7) . . . . ?
C10 C9 C14 C13 1.7(12) . . . . ?
C10 C11 C12 C13 2.6(11) . . . . ?
C10 C11 C15 O1 171.3(7) . . . . ?
C10 C11 C15 O2 -13.1(11) . . . . ?
C11 C12 C13 C14 -1.8(11) . . . . ?
C11 C12 C13 C16 176.4(7) . . . . ?
C12 C11 C15 O1 -9.6(10) . . . . ?
C12 C11 C15 O2 166.0(7) . . . . ?
C12 C13 C14 C9 -0.4(12) . . . . ?
C12 C13 C16 O3 13.7(10) . . . . ?
C12 C13 C16 O4 -161.8(7) . . . . ?
C14 C9 C10 C11 -0.9(12) . . . . ?
C14 C13 C16 O3 -168.1(7) . . . . ?
C14 C13 C16 O4 16.4(11) . . . . ?
C15 C11 C12 C13 -176.5(7) . . . . ?
C16 C13 C14 C9 -178.6(7) . . . . ?
C17 N6 C18 N4 -1.6(9) . . . . ?
C18 N4 N5 C17 -0.5(9) . . . . ?
C18 N4 C19 C20 -152.2(9) . . . . ?
C18 N4 C19 C24 27.3(13) . . . . ?
C18 N6 C17 N5 1.3(9) . . . . ?
C19 N4 N5 C17 179.5(7) . . . . ?
C19 N4 C18 N6 -178.6(7) . . . . ?
C19 C20 C21 C22 -0.8(14) . . . . ?
C20 C19 C24 C23 -0.4(14) . . . . ?
C20 C21 C22 C23 -0.1(13) . . . . ?
C20 C21 C22 C25 -177.6(8) . . . . ?
C21 C22 C23 C24 0.8(13) . . . . ?
C21 C22 C25 C26 -142.9(8) . . . . ?
C21 C22 C25 C30 37.1(11) . . . . ?
C22 C23 C24 C19 -0.5(14) . . . . ?
C22 C25 C26 C27 179.9(7) . . . . ?
C22 C25 C30 C29 179.4(7) . . . . ?
C23 C22 C25 C26 39.8(12) . . . . ?
C23 C22 C25 C30 -140.2(8) . . . . ?
C24 C19 C20 C21 1.0(13) . . . . ?
C25 C22 C23 C24 178.2(8) . . . . ?
C25 C26 C27 C28 0.8(11) . . . . ?
C25 C26 C27 C32 -179.8(7) . . . . ?
C26 C25 C30 C29 -0.6(11) . . . . ?
C26 C27 C28 C29 -0.8(11) . . . . ?
C26 C27 C32 O7 173.1(7) . . . . ?
C26 C27 C32 O8 -11.0(11) . . . . ?
C27 C28 C29 C30 0.1(11) . . . . ?
C27 C28 C29 C31 179.0(6) . . . . ?
C28 C27 C32 O7 -7.6(11) . . . . ?
C28 C27 C32 O8 168.4(7) . . . . ?
C28 C29 C30 C25 0.6(12) . . . . ?
C28 C29 C31 O5 167.3(7) . . . . ?
C28 C29 C31 O6 -12.3(10) . . . . ?
C30 C25 C26 C27 -0.1(11) . . . . ?
C30 C29 C31 O5 -13.8(10) . . . . ?
C30 C29 C31 O6 166.6(7) . . . . ?
C31 C29 C30 C25 -178.3(7) . . . . ?
C32 C27 C28 C29 179.8(7) . . . . ?
C35 C36 C37 C38 0.1(16) . . . . ?
C35 N7 N8 C33 -163(2) . . . . ?
C35 N7 C34 N9 163(3) . . . . ?
C35 N7A C34A N9A -175.9(14) . . . . ?
C35 N7A N8A C33A 176.6(12) . . . . ?
C36 C35 C40 C39 1.2(16) . . . . ?
C36 C35 N7 N8 135.5(19) . . . . ?
C36 C35 N7 C34 -25(3) . . . . ?
C36 C35 N7A C34A 1.9(17) . . . . ?
C36 C35 N7A N8A -173.6(10) . . . . ?
C36 C37 C38 C39 0.8(14) . . . . ?
C36 C37 C38 C41 -174.2(9) . . . . ?
C37 C38 C39 C40 -0.7(13) . . . . ?
C37 C38 C41 C42 28.8(12) . . . . ?
C37 C38 C41 C46 -153.8(8) . . . . ?
C38 C39 C40 C35 -0.3(14) . . . . ?
C38 C41 C42 C43 176.2(7) . . . . ?
C38 C41 C46 C45 -177.0(7) . . . . ?
C39 C38 C41 C42 -146.0(8) . . . . ?
C39 C38 C41 C46 31.5(12) . . . . ?
C40 C35 C36 C37 -1.1(16) . . . . ?
C40 C35 N7 N8 -57(2) . . . . ?
C40 C35 N7 C34 142.8(19) . . . . ?
C40 C35 N7A C34A -174.3(11) . . . . ?
C40 C35 N7A N8A 10.2(15) . . . . ?
C41 C38 C39 C40 174.3(8) . . . . ?
C41 C42 C43 C44 2.2(11) . . . . ?
C41 C42 C43 C47 -173.6(7) . . . . ?
C42 C41 C46 C45 0.5(11) . . . . ?
C42 C43 C44 C45 -2.2(10) . . . . ?
C42 C43 C47 O9 164.7(6) . . . . ?
C42 C43 C47 O10 -12.4(10) . . . . ?
C43 C44 C45 C46 1.4(10) . . . . ?
C43 C44 C45 C48 -174.6(6) . . . . ?
C44 C43 C47 O9 -11.0(10) . . . . ?
C44 C43 C47 O10 171.9(6) . . . . ?
C44 C45 C46 C41 -0.5(11) . . . . ?
C44 C45 C48 O11 4.2(10) . . . . ?
C44 C45 C48 O12 179.5(6) . . . . ?
C46 C41 C42 C43 -1.3(11) . . . . ?
C46 C45 C48 O11 -171.8(7) . . . . ?
C46 C45 C48 O12 3.6(10) . . . . ?
C47 C43 C44 C45 173.5(6) . . . . ?
C48 C45 C46 C41 175.4(7) . . . . ?
N7 C35 C36 C37 164.9(17) . . . . ?
N7 C35 C40 C39 -166.4(15) . . . . ?
N7 N8 C33 N9 0.0 . . . . ?
N8 N7 C34 N9 0.0 . . . . ?
N8 C33 N9 C34 0.0 . . . . ?
C33 N9 C34 N7 0.0 . . . . ?
C34 N7 N8 C33 0.0 . . . . ?
C50 N10 C49 O13 -17(6) . . . . ?
C51 N10 C49 O13 163(6) . . . . ?
N7A C35 C36 C37 -177.3(10) . . . . ?
N7A C35 C40 C39 177.1(10) . . . . ?
N7A C34A N9A C33A 0.0 . . . . ?
C34A N7A N8A C33A 0.0 . . . . ?
C34A N9A C33A N8A 0.0 . . . . ?
N9A C33A N8A N7A 0.0 . . . . ?
N8A N7A C34A N9A 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.500 -0.045 0.250 208 79 ' '
2 0.000 -0.022 0.250 28 -1 ' '
3 0.500 0.045 0.750 208 79 ' '
4 0.000 0.022 0.750 29 -1 ' '
5 0.750 0.250 0.500 114 27 ' '
6 0.250 0.250 1.000 114 27 ' '
7 1.000 0.455 0.250 208 79 ' '
8 1.000 0.545 0.750 208 79 ' '
9 0.500 0.478 0.250 28 -1 ' '
10 0.500 0.522 0.750 29 -1 ' '
11 0.250 0.750 0.500 114 27 ' '
12 0.750 0.750 1.000 114 27 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.594
