# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ys150727Tb_OrthoP_3
_database_code_depnum_ccdc_archive 'CCDC 1938544'
loop_
_audit_author_name
_audit_author_address
'Hajime Kamebuchi'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H70 N12 O14 Tb2'
_chemical_formula_weight         1789.36

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   15.039(8)
_cell_length_b                   17.955(9)
_cell_length_c                   29.141(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7869(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.57

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             3600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.855
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43917
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         28.881
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9735
_reflns_number_gt                6976
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0380P)²+11.7841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9735
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.44166(2) 0.94391(2) 0.94945(2) 0.02384(6) Uani 1 1 d . . . . .
O7 O 0.2390(4) 0.7899(2) 0.98500(16) 0.0692(12) Uani 1 1 d . . . . .
O1 O 0.4071(2) 0.89036(15) 0.87933(8) 0.0394(7) Uani 1 1 d . . . . .
O2 O 0.43688(19) 0.81509(14) 0.95966(8) 0.0355(6) Uani 1 1 d . . . . .
O5 O 0.55812(15) 0.93994(12) 1.00593(8) 0.0257(5) Uani 1 1 d . . . . .
O4 O 0.29473(17) 0.96926(16) 0.93637(8) 0.0350(6) Uani 1 1 d . . . . .
O3 O 0.36435(17) 0.92033(15) 1.01704(8) 0.0346(6) Uani 1 1 d . . . . .
O6 O 0.45200(17) 1.04357(14) 0.89932(8) 0.0310(6) Uani 1 1 d . . . . .
N2 N 0.4560(2) 0.69074(17) 0.95245(10) 0.0377(8) Uani 1 1 d . . . . .
H2B H 0.460227 0.653269 0.933105 0.045 Uiso 1 1 calc R U . . .
N1 N 0.4665(2) 0.59814(18) 1.00573(11) 0.0364(8) Uani 1 1 d . . . . .
N4 N 0.1589(2) 1.0220(2) 0.94016(10) 0.0364(8) Uani 1 1 d . . . . .
H4B H 0.119119 1.041756 0.958642 0.044 Uiso 1 1 calc R U . . .
N3 N 0.0664(2) 1.06483(18) 0.88415(11) 0.0375(8) Uani 1 1 d . . . . .
N6 N 0.6405(2) 0.83932(18) 0.98230(10) 0.0333(7) Uani 1 1 d . . . . .
H6 H 0.664171 0.797126 0.991614 0.040 Uiso 1 1 calc R U . . .
N5 N 0.5918(2) 0.90205(17) 0.91518(10) 0.0311(7) Uani 1 1 d . . . . .
C8 C 0.4190(3) 0.8269(2) 0.86096(12) 0.0345(9) Uani 1 1 d . . . . .
C7 C 0.4366(3) 0.7626(2) 0.88474(13) 0.0411(10) Uani 1 1 d . . . . .
H7A H 0.444803 0.717940 0.867748 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4434(3) 0.7590(2) 0.93319(13) 0.0329(8) Uani 1 1 d . . . . .
C5 C 0.4633(3) 0.6724(2) 0.99892(13) 0.0344(9) Uani 1 1 d . . . . .
C1 C 0.4762(3) 0.5733(2) 1.04902(13) 0.0383(9) Uani 1 1 d . . . . .
H1 H 0.478060 0.521035 1.053946 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4835(3) 0.6192(2) 1.08635(13) 0.0453(11) Uani 1 1 d . . . . .
H2A H 0.492400 0.599460 1.116238 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4775(4) 0.6945(3) 1.07932(15) 0.0563(13) Uani 1 1 d . . . . .
H3 H 0.480333 0.727591 1.104714 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4674(3) 0.7225(2) 1.03561(14) 0.0492(12) Uani 1 1 d . . . . .
H4A H 0.463302 0.774603 1.030504 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4113(3) 0.8259(2) 0.80877(13) 0.0378(9) Uani 1 1 d . . . . .
C10 C 0.3707(5) 0.8832(3) 0.78780(17) 0.0793(19) Uani 1 1 d . . . . .
H10 H 0.346274 0.922365 0.805696 0.095 Uiso 1 1 calc R U . . .
C11 C 0.3639(6) 0.8859(4) 0.73986(19) 0.107(3) Uani 1 1 d . . . . .
H11 H 0.334000 0.926478 0.725739 0.129 Uiso 1 1 calc R U . . .
C12 C 0.3990(4) 0.8318(4) 0.71360(16) 0.0712(16) Uani 1 1 d . . . . .
H12 H 0.391958 0.832447 0.681208 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4443(5) 0.7771(4) 0.7343(2) 0.104(3) Uani 1 1 d . . . . .
H13 H 0.473202 0.740460 0.716146 0.125 Uiso 1 1 calc R U . . .
C14 C 0.4499(5) 0.7726(4) 0.78168(19) 0.089(2) Uani 1 1 d . . . . .
H14 H 0.480849 0.732297 0.795485 0.107 Uiso 1 1 calc R U . . .
C20 C 0.2310(3) 0.9898(2) 0.96089(12) 0.0318(8) Uani 1 1 d . . . . .
C19 C 0.1407(3) 1.0272(2) 0.89311(13) 0.0370(9) Uani 1 1 d . . . . .
C15 C 0.0401(3) 1.0705(2) 0.83983(14) 0.0465(11) Uani 1 1 d . . . . .
H15 H -0.013459 1.096440 0.833332 0.056 Uiso 1 1 calc R U . . .
C16 C 0.0869(4) 1.0406(3) 0.80387(16) 0.0682(16) Uani 1 1 d . . . . .
H16 H 0.066952 1.046260 0.773134 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1636(4) 1.0022(4) 0.81379(17) 0.093(2) Uani 1 1 d . . . . .
H17 H 0.197175 0.980427 0.789661 0.111 Uiso 1 1 calc R U . . .
C18 C 0.1920(3) 0.9950(4) 0.85862(15) 0.0707(17) Uani 1 1 d . . . . .
H18 H 0.245177 0.968812 0.865737 0.085 Uiso 1 1 calc R U . . .
C21 C 0.2272(3) 0.9815(2) 1.00958(12) 0.0370(9) Uani 1 1 d . . . . .
H21 H 0.177383 1.001114 1.025558 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2936(3) 0.9460(2) 1.03454(12) 0.0307(8) Uani 1 1 d . . . . .
C23 C 0.2832(3) 0.9339(2) 1.08565(13) 0.0365(9) Uani 1 1 d . . . . .
C28 C 0.2143(3) 0.9636(3) 1.11124(15) 0.0592(14) Uani 1 1 d . . . . .
H28 H 0.168886 0.991437 1.096436 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2111(4) 0.9531(3) 1.15837(15) 0.0683(16) Uani 1 1 d . . . . .
H27 H 0.163734 0.973938 1.175677 0.082 Uiso 1 1 calc R U . . .
C26 C 0.2769(4) 0.9122(3) 1.18035(15) 0.0647(15) Uani 1 1 d . . . . .
H26 H 0.274510 0.904719 1.212590 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3451(3) 0.8830(3) 1.15528(15) 0.0561(13) Uani 1 1 d . . . . .
H25 H 0.390625 0.855313 1.170156 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3482(3) 0.8935(3) 1.10805(13) 0.0437(10) Uani 1 1 d . . . . .
H24 H 0.395801 0.872500 1.090905 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6062(2) 0.88327(19) 1.01660(12) 0.0279(8) Uani 1 1 d . . . . .
C33 C 0.6437(3) 0.8511(2) 0.93507(13) 0.0340(9) Uani 1 1 d . . . . .
C29 C 0.6015(3) 0.9121(3) 0.86949(13) 0.0407(10) Uani 1 1 d . . . . .
H29 H 0.567802 0.950426 0.855275 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6571(3) 0.8703(3) 0.84229(15) 0.0570(13) Uani 1 1 d . . . . .
H30 H 0.661424 0.879085 0.810218 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7064(4) 0.8152(3) 0.86321(16) 0.0657(15) Uani 1 1 d . . . . .
H31 H 0.743553 0.783902 0.845258 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7020(3) 0.8054(3) 0.91002(16) 0.0559(13) Uani 1 1 d . . . . .
H32 H 0.737234 0.768735 0.924938 0.067 Uiso 1 1 calc R U . . .
C35 C 0.6261(3) 0.8616(2) 1.06182(12) 0.0348(9) Uani 1 1 d . . . . .
H35 H 0.664176 0.819874 1.065854 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4057(3) 1.1036(2) 0.89912(12) 0.0311(8) Uani 1 1 d . . . . .
C37 C 0.3853(3) 1.1356(2) 0.85278(13) 0.0413(10) Uani 1 1 d . . . . .
C38 C 0.4086(3) 1.0954(3) 0.81400(14) 0.0468(11) Uani 1 1 d . . . . .
H38 H 0.437899 1.048903 0.817340 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3898(4) 1.1220(3) 0.77050(16) 0.0679(16) Uani 1 1 d . . . . .
H39 H 0.406484 1.093671 0.744352 0.082 Uiso 1 1 calc R U . . .
C40 C 0.3473(5) 1.1890(4) 0.76484(18) 0.092(2) Uani 1 1 d . . . . .
H40 H 0.335341 1.207502 0.734925 0.110 Uiso 1 1 calc R U . . .
C41 C 0.3223(6) 1.2289(4) 0.80275(19) 0.107(3) Uani 1 1 d . . . . .
H41 H 0.291724 1.274841 0.799136 0.129 Uiso 1 1 calc R U . . .
C42 C 0.3415(5) 1.2026(3) 0.84648(17) 0.086(2) Uani 1 1 d . . . . .
H42 H 0.324272 1.231022 0.872480 0.103 Uiso 1 1 calc R U . . .
H7B H 0.205(7) 0.824(6) 0.979(4) 0.19(5) Uiso 1 1 d . . . . .
H7C H 0.281(4) 0.805(4) 0.985(2) 0.09(3) Uiso 1 1 d . . . . .


_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 O4 2.288(3) . ?
Tb1 O6 2.315(3) . ?
Tb1 O1 2.317(3) . ?
Tb1 O3 2.326(3) . ?
Tb1 O2 2.333(3) . ?
Tb1 O5 2.405(2) . ?
Tb1 O5 2.458(2) 5_677 ?
Tb1 N5 2.581(3) . ?
Tb1 Tb1 3.9771(13) 5_677 ?
O7 H7B 0.82(10) . ?
O7 H7C 0.69(7) . ?
O1 C8 1.272(4) . ?
O2 C6 1.273(4) . ?
O5 C34 1.286(4) . ?
O4 C20 1.251(4) . ?
O3 C22 1.268(4) . ?
O6 C36 1.283(4) . ?
N2 C6 1.361(5) . ?
N2 C5 1.398(5) . ?
N2 H2B 0.8800 . ?
N1 C1 1.346(5) . ?
N1 C5 1.348(5) . ?
N4 C20 1.369(5) . ?
N4 C19 1.401(5) . ?
N4 H4B 0.8800 . ?
N3 C19 1.332(5) . ?
N3 C15 1.355(5) . ?
N6 C34 1.374(4) . ?
N6 C33 1.393(5) . ?
N6 H6 0.8800 . ?
N5 C33 1.334(5) . ?
N5 C29 1.351(5) . ?
C8 C7 1.372(5) . ?
C8 C9 1.525(5) . ?
C7 C6 1.417(5) . ?
C7 H7A 0.9500 . ?
C5 C4 1.399(5) . ?
C1 C2 1.369(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C9 C10 1.342(7) . ?
C9 C14 1.370(7) . ?
C10 C11 1.402(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.344(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.340(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C20 C21 1.428(5) . ?
C19 C18 1.393(6) . ?
C15 C16 1.371(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.513(5) . ?
C23 C24 1.382(6) . ?
C23 C28 1.383(6) . ?
C28 C27 1.387(6) . ?
C28 H28 0.9500 . ?
C27 C26 1.389(7) . ?
C27 H27 0.9500 . ?
C26 C25 1.364(7) . ?
C26 H26 0.9500 . ?
C25 C24 1.390(6) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C34 C35 1.406(5) . ?
C33 C32 1.406(5) . ?
C29 C30 1.375(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C35 C36 1.384(5) 5_677 ?
C35 H35 0.9500 . ?
C36 C37 1.499(5) . ?
C37 C38 1.385(6) . ?
C37 C42 1.383(6) . ?
C38 C39 1.384(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

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
O4 Tb1 O6 78.81(9) . . ?
O4 Tb1 O1 73.67(10) . . ?
O6 Tb1 O1 77.26(10) . . ?
O4 Tb1 O3 72.21(9) . . ?
O6 Tb1 O3 135.11(9) . . ?
O1 Tb1 O3 123.98(11) . . ?
O4 Tb1 O2 100.88(10) . . ?
O6 Tb1 O2 148.08(9) . . ?
O1 Tb1 O2 72.19(9) . . ?
O3 Tb1 O2 72.31(9) . . ?
O4 Tb1 O5 145.42(8) . . ?
O6 Tb1 O5 113.95(9) . . ?
O1 Tb1 O5 139.01(9) . . ?
O3 Tb1 O5 77.23(9) . . ?
O2 Tb1 O5 84.59(9) . . ?
O4 Tb1 O5 85.44(9) . 5_677 ?
O6 Tb1 O5 71.21(9) . 5_677 ?
O1 Tb1 O5 144.97(8) . 5_677 ?
O3 Tb1 O5 72.97(9) . 5_677 ?
O2 Tb1 O5 140.70(8) . 5_677 ?
O5 Tb1 O5 70.24(9) . 5_677 ?
O4 Tb1 N5 146.97(9) . . ?
O6 Tb1 N5 85.53(9) . . ?
O1 Tb1 N5 74.60(10) . . ?
O3 Tb1 N5 135.40(9) . . ?
O2 Tb1 N5 77.74(10) . . ?
O5 Tb1 N5 67.61(9) . . ?
O5 Tb1 N5 116.79(9) 5_677 . ?
O4 Tb1 Tb1 116.66(7) . 5_677 ?
O6 Tb1 Tb1 92.66(7) . 5_677 ?
O1 Tb1 Tb1 164.24(8) . 5_677 ?
O3 Tb1 Tb1 71.66(8) . 5_677 ?
O2 Tb1 Tb1 114.91(7) . 5_677 ?
O5 Tb1 Tb1 35.56(6) . 5_677 ?
O5 Tb1 Tb1 34.68(5) 5_677 5_677 ?
N5 Tb1 Tb1 92.76(7) . 5_677 ?
H7B O7 H7C 107(8) . . ?
C8 O1 Tb1 135.3(2) . . ?
C6 O2 Tb1 134.8(2) . . ?
C34 O5 Tb1 126.7(2) . . ?
C34 O5 Tb1 122.9(2) . 5_677 ?
Tb1 O5 Tb1 109.76(9) . 5_677 ?
C20 O4 Tb1 134.7(2) . . ?
C22 O3 Tb1 134.0(2) . . ?
C36 O6 Tb1 128.0(2) . . ?
C6 N2 C5 128.5(3) . . ?
C6 N2 H2B 115.7 . . ?
C5 N2 H2B 115.7 . . ?
C1 N1 C5 118.0(3) . . ?
C20 N4 C19 127.9(3) . . ?
C20 N4 H4B 116.0 . . ?
C19 N4 H4B 116.0 . . ?
C19 N3 C15 118.0(4) . . ?
C34 N6 C33 130.1(3) . . ?
C34 N6 H6 115.0 . . ?
C33 N6 H6 115.0 . . ?
C33 N5 C29 117.1(3) . . ?
C33 N5 Tb1 122.9(2) . . ?
C29 N5 Tb1 115.9(3) . . ?
O1 C8 C7 124.6(3) . . ?
O1 C8 C9 114.8(3) . . ?
C7 C8 C9 120.6(3) . . ?
C8 C7 C6 123.7(4) . . ?
C8 C7 H7A 118.1 . . ?
C6 C7 H7A 118.1 . . ?
O2 C6 N2 118.3(3) . . ?
O2 C6 C7 124.2(4) . . ?
N2 C6 C7 117.5(3) . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 N2 112.3(3) . . ?
C4 C5 N2 126.3(4) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C10 C9 C14 117.7(4) . . ?
C10 C9 C8 118.7(4) . . ?
C14 C9 C8 123.4(4) . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 118.2(5) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 120.5(6) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O4 C20 N4 118.6(3) . . ?
O4 C20 C21 124.5(3) . . ?
N4 C20 C21 116.8(3) . . ?
N3 C19 C18 122.3(4) . . ?
N3 C19 N4 112.9(3) . . ?
C18 C19 N4 124.8(4) . . ?
N3 C15 C16 123.3(4) . . ?
N3 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C17 C16 C15 117.8(4) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 118.2(5) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C22 C21 C20 122.7(4) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
O3 C22 C21 124.0(3) . . ?
O3 C22 C23 115.5(3) . . ?
C21 C22 C23 120.5(3) . . ?
C24 C23 C28 118.5(4) . . ?
C24 C23 C22 117.9(4) . . ?
C28 C23 C22 123.5(4) . . ?
C27 C28 C23 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
O5 C34 N6 119.3(3) . . ?
O5 C34 C35 124.4(3) . . ?
N6 C34 C35 116.3(3) . . ?
N5 C33 N6 120.9(3) . . ?
N5 C33 C32 122.7(4) . . ?
N6 C33 C32 116.4(4) . . ?
N5 C29 C30 124.1(4) . . ?
N5 C29 H29 117.9 . . ?
C30 C29 H29 117.9 . . ?
C29 C30 C31 117.6(4) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 118.0(4) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C36 C35 C34 124.9(3) 5_677 . ?
C36 C35 H35 117.6 5_677 . ?
C34 C35 H35 117.6 . . ?
O6 C36 C35 124.3(3) . 5_677 ?
O6 C36 C37 115.9(3) . . ?
C35 C36 C37 119.8(3) 5_677 . ?
C38 C37 C42 117.7(4) . . ?
C38 C37 C36 118.9(4) . . ?
C42 C37 C36 123.4(4) . . ?
C37 C38 C39 121.1(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.3(5) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 121.1(5) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?

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
O7 H7C O3 0.69(7) 2.60(7) 3.148(5) 138(7) .
O7 H7C O2 0.69(7) 2.46(7) 3.099(6) 155(7) .
C18 H18 O4 0.95 2.19 2.781(5) 119.3 .
C4 H4A O2 0.95 2.22 2.806(5) 118.6 .
N6 H6 O7 0.88 2.04 2.913(5) 169.8 2_567
N4 H4B N1 0.88 2.14 3.013(5) 173.8 6_665
N2 H2B N3 0.88 2.17 3.031(5) 165.1 6_655

_refine_diff_density_max         1.647
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_ys150727Eu_OrthoP
_database_code_depnum_ccdc_archive 'CCDC 1938545'
loop_
_audit_author_name
_audit_author_address
'Hajime Kamebuchi'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H70 Eu2 N12 O14'
_chemical_formula_weight         1775.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   15.0798(7)
_cell_length_b                   17.9879(9)
_cell_length_c                   29.0943(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7891.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.57

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.647
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43980
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         28.857
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9782
_reflns_number_gt                7389
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0198P)²+20.3969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9782
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C8 C 0.4207(2) 0.82568(19) 0.35984(11) 0.0285(7) Uani 1 1 d . . . . .
C7 C 0.4380(3) 0.76150(19) 0.38392(11) 0.0345(8) Uani 1 1 d . . . . .
H7A H 0.446440 0.716837 0.367054 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4439(2) 0.75830(18) 0.43243(11) 0.0285(7) Uani 1 1 d . . . . .
C5 C 0.4640(2) 0.67163(19) 0.49836(11) 0.0296(7) Uani 1 1 d . . . . .
C4 C 0.4690(3) 0.7221(2) 0.53475(12) 0.0431(10) Uani 1 1 d . . . . .
H4A H 0.464975 0.774078 0.529411 0.052 Uiso 1 1 calc R U . . .
C3 C 0.4800(3) 0.6947(2) 0.57841(13) 0.0477(11) Uani 1 1 d . . . . .
H3 H 0.484761 0.728018 0.603619 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4841(3) 0.6193(2) 0.58585(12) 0.0400(9) Uani 1 1 d . . . . .
H2A H 0.492335 0.599577 0.615854 0.048 Uiso 1 1 calc R U . . .
C1 C 0.4760(2) 0.57349(19) 0.54841(12) 0.0324(8) Uani 1 1 d . . . . .
H1 H 0.477339 0.521305 0.553379 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4138(2) 0.8246(2) 0.30815(11) 0.0316(8) Uani 1 1 d . . . . .
C10 C 0.3716(4) 0.8817(3) 0.28666(14) 0.0627(14) Uani 1 1 d . . . . .
H10 H 0.345443 0.920267 0.304395 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3663(5) 0.8842(3) 0.23867(16) 0.092(2) Uani 1 1 d . . . . .
H11 H 0.337142 0.924687 0.224191 0.110 Uiso 1 1 calc R U . . .
C12 C 0.4021(4) 0.8299(3) 0.21267(13) 0.0637(14) Uani 1 1 d . . . . .
H12 H 0.395339 0.830430 0.180207 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4478(4) 0.7746(3) 0.23342(16) 0.0837(19) Uani 1 1 d . . . . .
H13 H 0.476485 0.737924 0.215254 0.100 Uiso 1 1 calc R U . . .
C14 C 0.4533(4) 0.7710(3) 0.28095(15) 0.0737(17) Uani 1 1 d . . . . .
H14 H 0.484530 0.731117 0.294980 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2303(2) 0.98875(19) 0.46026(11) 0.0278(7) Uani 1 1 d . . . . .
C19 C 0.1397(2) 1.0262(2) 0.39271(11) 0.0312(8) Uani 1 1 d . . . . .
C15 C 0.0393(3) 1.0695(2) 0.33974(13) 0.0415(10) Uani 1 1 d . . . . .
H15 H -0.013872 1.095915 0.333387 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0848(3) 1.0391(3) 0.30377(14) 0.0627(14) Uani 1 1 d . . . . .
H16 H 0.064284 1.044537 0.273081 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1608(4) 1.0005(4) 0.31329(14) 0.083(2) Uani 1 1 d . . . . .
H17 H 0.193776 0.978739 0.288924 0.099 Uiso 1 1 calc R U . . .
C18 C 0.1900(3) 0.9929(3) 0.35796(13) 0.0612(14) Uani 1 1 d . . . . .
H18 H 0.242477 0.965992 0.364892 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2270(2) 0.9808(2) 0.50912(11) 0.0327(8) Uani 1 1 d . . . . .
H21 H 0.177279 1.000312 0.525119 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2930(2) 0.94597(19) 0.53414(11) 0.0267(7) Uani 1 1 d . . . . .
C23 C 0.2834(2) 0.9347(2) 0.58507(11) 0.0313(8) Uani 1 1 d . . . . .
C28 C 0.2147(3) 0.9643(3) 0.61079(13) 0.0497(11) Uani 1 1 d . . . . .
H28 H 0.169013 0.991595 0.595970 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2122(3) 0.9544(3) 0.65794(13) 0.0584(13) Uani 1 1 d . . . . .
H27 H 0.164634 0.974825 0.675234 0.070 Uiso 1 1 calc R U . . .
C26 C 0.2780(3) 0.9153(3) 0.67995(13) 0.0568(13) Uani 1 1 d . . . . .
H26 H 0.276074 0.909077 0.712362 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3463(3) 0.8851(3) 0.65502(13) 0.0503(11) Uani 1 1 d . . . . .
H25 H 0.391742 0.857790 0.670055 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3487(3) 0.8949(2) 0.60753(12) 0.0385(9) Uani 1 1 d . . . . .
H24 H 0.395962 0.873813 0.590318 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6079(2) 0.88321(18) 0.51683(11) 0.0246(7) Uani 1 1 d . . . . .
C33 C 0.6457(2) 0.8493(2) 0.43524(11) 0.0301(7) Uani 1 1 d . . . . .
C29 C 0.6043(3) 0.9100(2) 0.36934(11) 0.0352(8) Uani 1 1 d . . . . .
H29 H 0.570777 0.948030 0.354802 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6596(3) 0.8675(3) 0.34268(13) 0.0502(11) Uani 1 1 d . . . . .
H30 H 0.664143 0.875886 0.310529 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7085(3) 0.8123(3) 0.36377(15) 0.0600(13) Uani 1 1 d . . . . .
H31 H 0.745476 0.780580 0.346006 0.072 Uiso 1 1 calc R U . . .
C32 C 0.7034(3) 0.8035(3) 0.41067(14) 0.0493(11) Uani 1 1 d . . . . .
H32 H 0.738338 0.767099 0.425954 0.059 Uiso 1 1 calc R U . . .
C35 C 0.6283(2) 0.86148(18) 0.56212(11) 0.0289(7) Uani 1 1 d . . . . .
H35 H 0.667064 0.820328 0.566124 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4041(2) 1.10405(18) 0.39879(11) 0.0257(7) Uani 1 1 d . . . . .
C37 C 0.3825(3) 1.1361(2) 0.35252(12) 0.0347(8) Uani 1 1 d . . . . .
C38 C 0.4057(3) 1.0957(2) 0.31365(12) 0.0404(9) Uani 1 1 d . . . . .
H38 H 0.435335 1.049423 0.317075 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3862(3) 1.1216(3) 0.27004(14) 0.0568(13) Uani 1 1 d . . . . .
H39 H 0.403349 1.093664 0.243802 0.068 Uiso 1 1 calc R U . . .
C40 C 0.3421(4) 1.1879(3) 0.26473(16) 0.0778(17) Uani 1 1 d . . . . .
H40 H 0.328938 1.205665 0.234743 0.093 Uiso 1 1 calc R U . . .
C41 C 0.3169(5) 1.2289(3) 0.30258(17) 0.090(2) Uani 1 1 d . . . . .
H41 H 0.285405 1.274175 0.298849 0.108 Uiso 1 1 calc R U . . .
C42 C 0.3382(4) 1.2031(3) 0.34629(16) 0.0747(17) Uani 1 1 d . . . . .
H42 H 0.322070 1.231856 0.372375 0.090 Uiso 1 1 calc R U . . .
Eu1 Eu 0.44269(2) 0.94393(2) 0.44863(2) 0.01988(5) Uani 1 1 d . . . . .
N6 N 0.64237(19) 0.83888(16) 0.48270(9) 0.0307(6) Uani 1 1 d . . . . .
H6 H 0.666260 0.797098 0.492411 0.037 Uiso 1 1 calc R U . . .
N5 N 0.59481(19) 0.90063(16) 0.41509(9) 0.0280(6) Uani 1 1 d . . . . .
N2 N 0.4567(2) 0.69021(15) 0.45174(9) 0.0356(7) Uani 1 1 d . . . . .
H2B H 0.461089 0.652859 0.432343 0.043 Uiso 1 1 calc R U . . .
N1 N 0.4661(2) 0.59811(16) 0.50507(10) 0.0307(7) Uani 1 1 d . . . . .
N4 N 0.15816(19) 1.02076(17) 0.43961(9) 0.0312(7) Uani 1 1 d . . . . .
H4B H 0.118515 1.040346 0.458208 0.037 Uiso 1 1 calc R U . . .
N3 N 0.0661(2) 1.06395(16) 0.38386(9) 0.0319(6) Uani 1 1 d . . . . .
O1 O 0.40919(17) 0.88925(13) 0.37799(7) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.43754(17) 0.81414(12) 0.45868(7) 0.0311(5) Uani 1 1 d . . . . .
O3 O 0.36416(16) 0.92018(13) 0.51657(7) 0.0301(5) Uani 1 1 d . . . . .
O4 O 0.29333(15) 0.96802(14) 0.43562(7) 0.0318(5) Uani 1 1 d . . . . .
O5 O 0.55979(14) 0.93877(11) 0.50617(7) 0.0221(4) Uani 1 1 d . . . . .
O6 O 0.45124(15) 1.04494(12) 0.39880(7) 0.0254(5) Uani 1 1 d . . . . .
O7 O 0.7405(3) 0.7102(2) 0.51588(15) 0.0622(10) Uani 1 1 d . . . . .
H7C H 0.785(4) 0.700(3) 0.515(2) 0.08(2) Uiso 1 1 d . . . . .
H7B H 0.709(5) 0.675(4) 0.516(3) 0.13(3) Uiso 1 1 d . . . . .


_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
C8 O1 1.271(4) . ?
C8 C7 1.375(5) . ?
C8 C9 1.507(4) . ?
C7 C6 1.415(4) . ?
C7 H7A 0.9500 . ?
C6 O2 1.265(4) . ?
C6 N2 1.361(4) . ?
C5 N1 1.337(4) . ?
C5 C4 1.397(5) . ?
C5 N2 1.401(4) . ?
C4 C3 1.372(5) . ?
C4 H4A 0.9500 . ?
C3 C2 1.376(5) . ?
C3 H3 0.9500 . ?
C2 C1 1.371(5) . ?
C2 H2A 0.9500 . ?
C1 N1 1.345(4) . ?
C1 H1 0.9500 . ?
C9 C10 1.362(6) . ?
C9 C14 1.382(6) . ?
C10 C11 1.399(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.348(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.351(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C20 O4 1.247(4) . ?
C20 N4 1.370(4) . ?
C20 C21 1.429(4) . ?
C19 N3 1.327(4) . ?
C19 C18 1.398(5) . ?
C19 N4 1.396(4) . ?
C15 N3 1.349(4) . ?
C15 C16 1.366(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 O3 1.275(4) . ?
C22 C23 1.503(4) . ?
C23 C24 1.381(5) . ?
C23 C28 1.385(5) . ?
C28 C27 1.384(5) . ?
C28 H28 0.9500 . ?
C27 C26 1.374(6) . ?
C27 H27 0.9500 . ?
C26 C25 1.372(6) . ?
C26 H26 0.9500 . ?
C25 C24 1.393(5) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C34 O5 1.273(4) . ?
C34 N6 1.376(4) . ?
C34 C35 1.409(4) . ?
C33 N5 1.336(4) . ?
C33 N6 1.394(4) . ?
C33 C32 1.396(5) . ?
C29 N5 1.349(4) . ?
C29 C30 1.371(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C35 C36 1.385(4) 5_676 ?
C35 H35 0.9500 . ?
C36 O6 1.279(4) . ?
C36 C37 1.500(4) . ?
C37 C38 1.389(5) . ?
C37 C42 1.390(6) . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
Eu1 O4 2.325(2) . ?
Eu1 O6 2.328(2) . ?
Eu1 O1 2.334(2) . ?
Eu1 O3 2.343(2) . ?
Eu1 O2 2.354(2) . ?
Eu1 O5 2.435(2) . ?
Eu1 O5 2.486(2) 5_676 ?
Eu1 N5 2.612(3) . ?
Eu1 Eu1 3.9990(3) 5_676 ?
N6 H6 0.8800 . ?
N2 H2B 0.8800 . ?
N4 H4B 0.8800 . ?
O7 H7C 0.70(6) . ?
O7 H7B 0.80(7) . ?

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 C8 C7 124.7(3) . . ?
O1 C8 C9 114.6(3) . . ?
C7 C8 C9 120.7(3) . . ?
C8 C7 C6 123.6(3) . . ?
C8 C7 H7A 118.2 . . ?
C6 C7 H7A 118.2 . . ?
O2 C6 N2 118.4(3) . . ?
O2 C6 C7 124.4(3) . . ?
N2 C6 C7 117.2(3) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 N2 112.3(3) . . ?
C4 C5 N2 125.7(3) . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C10 C9 C14 117.7(4) . . ?
C10 C9 C8 118.7(3) . . ?
C14 C9 C8 123.4(4) . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.8(5) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O4 C20 N4 118.6(3) . . ?
O4 C20 C21 124.6(3) . . ?
N4 C20 C21 116.8(3) . . ?
N3 C19 C18 122.2(3) . . ?
N3 C19 N4 113.1(3) . . ?
C18 C19 N4 124.7(3) . . ?
N3 C15 C16 123.3(4) . . ?
N3 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 118.0(4) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 117.8(4) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C22 C21 C20 122.9(3) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
O3 C22 C21 124.0(3) . . ?
O3 C22 C23 115.3(3) . . ?
C21 C22 C23 120.7(3) . . ?
C24 C23 C28 118.5(3) . . ?
C24 C23 C22 117.9(3) . . ?
C28 C23 C22 123.6(3) . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C23 C24 C25 121.1(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
O5 C34 N6 119.6(3) . . ?
O5 C34 C35 124.8(3) . . ?
N6 C34 C35 115.6(3) . . ?
N5 C33 N6 120.4(3) . . ?
N5 C33 C32 122.8(3) . . ?
N6 C33 C32 116.8(3) . . ?
N5 C29 C30 123.6(4) . . ?
N5 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 118.3(4) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 118.3(4) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C36 C35 C34 124.5(3) 5_676 . ?
C36 C35 H35 117.7 5_676 . ?
C34 C35 H35 117.7 . . ?
O6 C36 C35 124.6(3) . 5_676 ?
O6 C36 C37 116.1(3) . . ?
C35 C36 C37 119.2(3) 5_676 . ?
C38 C37 C42 117.9(3) . . ?
C38 C37 C36 118.4(3) . . ?
C42 C37 C36 123.7(3) . . ?
C37 C38 C39 121.1(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.3(5) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C37 C42 C41 121.2(5) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
O4 Eu1 O6 78.86(8) . . ?
O4 Eu1 O1 74.06(8) . . ?
O6 Eu1 O1 78.02(8) . . ?
O4 Eu1 O3 71.44(8) . . ?
O6 Eu1 O3 134.07(8) . . ?
O1 Eu1 O3 123.82(9) . . ?
O4 Eu1 O2 99.97(9) . . ?
O6 Eu1 O2 148.56(7) . . ?
O1 Eu1 O2 71.60(8) . . ?
O3 Eu1 O2 72.41(8) . . ?
O4 Eu1 O5 145.26(7) . . ?
O6 Eu1 O5 114.69(8) . . ?
O1 Eu1 O5 138.28(8) . . ?
O3 Eu1 O5 77.27(8) . . ?
O2 Eu1 O5 84.31(8) . . ?
O4 Eu1 O5 85.03(8) . 5_676 ?
O6 Eu1 O5 70.61(7) . 5_676 ?
O1 Eu1 O5 145.09(7) . 5_676 ?
O3 Eu1 O5 72.60(8) . 5_676 ?
O2 Eu1 O5 140.84(7) . 5_676 ?
O5 Eu1 O5 71.31(8) . 5_676 ?
O4 Eu1 N5 147.75(8) . . ?
O6 Eu1 N5 87.22(8) . . ?
O1 Eu1 N5 74.66(9) . . ?
O3 Eu1 N5 134.80(8) . . ?
O2 Eu1 N5 77.27(9) . . ?
O5 Eu1 N5 66.96(8) . . ?
O5 Eu1 N5 117.64(8) 5_676 . ?
O4 Eu1 Eu1 116.52(6) . 5_676 ?
O6 Eu1 Eu1 92.74(5) . 5_676 ?
O1 Eu1 Eu1 164.67(7) . 5_676 ?
O3 Eu1 Eu1 71.33(6) . 5_676 ?
O2 Eu1 Eu1 114.94(5) . 5_676 ?
O5 Eu1 Eu1 36.09(5) . 5_676 ?
O5 Eu1 Eu1 35.23(5) 5_676 5_676 ?
N5 Eu1 Eu1 92.87(6) . 5_676 ?
C34 N6 C33 130.6(3) . . ?
C34 N6 H6 114.7 . . ?
C33 N6 H6 114.7 . . ?
C33 N5 C29 117.3(3) . . ?
C33 N5 Eu1 123.1(2) . . ?
C29 N5 Eu1 115.1(2) . . ?
C6 N2 C5 128.7(3) . . ?
C6 N2 H2B 115.6 . . ?
C5 N2 H2B 115.6 . . ?
C5 N1 C1 117.7(3) . . ?
C20 N4 C19 128.0(3) . . ?
C20 N4 H4B 116.0 . . ?
C19 N4 H4B 116.0 . . ?
C19 N3 C15 118.2(3) . . ?
C8 O1 Eu1 135.7(2) . . ?
C6 O2 Eu1 135.2(2) . . ?
C22 O3 Eu1 134.2(2) . . ?
C20 O4 Eu1 134.4(2) . . ?
C34 O5 Eu1 127.61(19) . . ?
C34 O5 Eu1 123.09(18) . 5_676 ?
Eu1 O5 Eu1 108.69(8) . 5_676 ?
C36 O6 Eu1 128.2(2) . . ?
H7C O7 H7B 112(7) . . ?

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
O1 C8 C7 C6 0.9(6) . . . . ?
C9 C8 C7 C6 -178.9(3) . . . . ?
C8 C7 C6 O2 -3.0(6) . . . . ?
C8 C7 C6 N2 176.7(4) . . . . ?
N1 C5 C4 C3 2.7(6) . . . . ?
N2 C5 C4 C3 -177.1(4) . . . . ?
C5 C4 C3 C2 -1.2(7) . . . . ?
C4 C3 C2 C1 -0.7(7) . . . . ?
C3 C2 C1 N1 1.5(6) . . . . ?
O1 C8 C9 C10 -19.3(5) . . . . ?
C7 C8 C9 C10 160.6(4) . . . . ?
O1 C8 C9 C14 156.3(4) . . . . ?
C7 C8 C9 C14 -23.9(6) . . . . ?
C14 C9 C10 C11 2.0(8) . . . . ?
C8 C9 C10 C11 177.8(5) . . . . ?
C9 C10 C11 C12 0.6(10) . . . . ?
C10 C11 C12 C13 -3.7(10) . . . . ?
C11 C12 C13 C14 4.1(10) . . . . ?
C10 C9 C14 C13 -1.6(8) . . . . ?
C8 C9 C14 C13 -177.2(5) . . . . ?
C12 C13 C14 C9 -1.4(10) . . . . ?
N3 C15 C16 C17 0.7(8) . . . . ?
C15 C16 C17 C18 0.0(9) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
N3 C19 C18 C17 0.1(8) . . . . ?
N4 C19 C18 C17 177.0(5) . . . . ?
O4 C20 C21 C22 -2.7(6) . . . . ?
N4 C20 C21 C22 176.5(3) . . . . ?
C20 C21 C22 O3 2.7(6) . . . . ?
C20 C21 C22 C23 -175.9(3) . . . . ?
O3 C22 C23 C24 -3.2(5) . . . . ?
C21 C22 C23 C24 175.5(3) . . . . ?
O3 C22 C23 C28 174.2(4) . . . . ?
C21 C22 C23 C28 -7.0(6) . . . . ?
C24 C23 C28 C27 0.4(7) . . . . ?
C22 C23 C28 C27 -177.1(4) . . . . ?
C23 C28 C27 C26 0.2(8) . . . . ?
C28 C27 C26 C25 -0.6(8) . . . . ?
C27 C26 C25 C24 0.4(7) . . . . ?
C28 C23 C24 C25 -0.6(6) . . . . ?
C22 C23 C24 C25 177.0(4) . . . . ?
C26 C25 C24 C23 0.2(7) . . . . ?
N5 C29 C30 C31 -0.2(7) . . . . ?
C29 C30 C31 C32 -2.7(7) . . . . ?
C30 C31 C32 C33 2.5(7) . . . . ?
N5 C33 C32 C31 0.7(6) . . . . ?
N6 C33 C32 C31 -179.9(4) . . . . ?
O5 C34 C35 C36 2.8(6) . . . 5_676 ?
N6 C34 C35 C36 -176.1(3) . . . 5_676 ?
O6 C36 C37 C38 7.3(5) . . . . ?
C35 C36 C37 C38 -171.7(4) 5_676 . . . ?
O6 C36 C37 C42 -174.7(4) . . . . ?
C35 C36 C37 C42 6.3(6) 5_676 . . . ?
C42 C37 C38 C39 0.8(7) . . . . ?
C36 C37 C38 C39 178.9(4) . . . . ?
C37 C38 C39 C40 -1.0(8) . . . . ?
C38 C39 C40 C41 -0.1(9) . . . . ?
C39 C40 C41 C42 1.3(11) . . . . ?
C38 C37 C42 C41 0.4(8) . . . . ?
C36 C37 C42 C41 -177.6(5) . . . . ?
C40 C41 C42 C37 -1.5(10) . . . . ?
O5 C34 N6 C33 11.0(6) . . . . ?
C35 C34 N6 C33 -170.1(3) . . . . ?
N5 C33 N6 C34 -15.6(6) . . . . ?
C32 C33 N6 C34 165.0(4) . . . . ?
N6 C33 N5 C29 177.1(3) . . . . ?
C32 C33 N5 C29 -3.4(5) . . . . ?
N6 C33 N5 Eu1 -27.8(4) . . . . ?
C32 C33 N5 Eu1 151.6(3) . . . . ?
C30 C29 N5 C33 3.2(6) . . . . ?
C30 C29 N5 Eu1 -153.8(3) . . . . ?
O2 C6 N2 C5 0.3(6) . . . . ?
C7 C6 N2 C5 -179.4(4) . . . . ?
N1 C5 N2 C6 172.7(4) . . . . ?
C4 C5 N2 C6 -7.5(6) . . . . ?
C4 C5 N1 C1 -2.0(5) . . . . ?
N2 C5 N1 C1 177.8(3) . . . . ?
C2 C1 N1 C5 -0.1(6) . . . . ?
O4 C20 N4 C19 8.3(6) . . . . ?
C21 C20 N4 C19 -171.0(3) . . . . ?
N3 C19 N4 C20 -176.8(3) . . . . ?
C18 C19 N4 C20 6.0(6) . . . . ?
C18 C19 N3 C15 0.5(6) . . . . ?
N4 C19 N3 C15 -176.7(3) . . . . ?
C16 C15 N3 C19 -0.9(6) . . . . ?
C7 C8 O1 Eu1 19.1(6) . . . . ?
C9 C8 O1 Eu1 -161.1(2) . . . . ?
N2 C6 O2 Eu1 165.9(2) . . . . ?
C7 C6 O2 Eu1 -14.4(6) . . . . ?
C21 C22 O3 Eu1 21.8(5) . . . . ?
C23 C22 O3 Eu1 -159.5(2) . . . . ?
N4 C20 O4 Eu1 158.8(2) . . . . ?
C21 C20 O4 Eu1 -22.0(5) . . . . ?
N6 C34 O5 Eu1 43.2(4) . . . . ?
C35 C34 O5 Eu1 -135.5(3) . . . . ?
N6 C34 O5 Eu1 -146.8(2) . . . 5_676 ?
C35 C34 O5 Eu1 34.4(4) . . . 5_676 ?
C35 C36 O6 Eu1 34.5(5) 5_676 . . . ?
C37 C36 O6 Eu1 -144.5(2) . . . . ?

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
O7 H7C O3 0.70(6) 2.64(6) 3.142(4) 131(6) 2_566
O7 H7C O2 0.70(6) 2.43(6) 3.094(5) 159(6) 2_566
N4 H4B N1 0.88 2.14 3.012(4) 173.1 6_665
N2 H2B N3 0.88 2.17 3.030(4) 164.8 6_655
N6 H6 O7 0.88 2.04 2.912(4) 170.5 .
C18 H18 O4 0.95 2.20 2.781(5) 118.8 .
C4 H4A O2 0.95 2.22 2.805(4) 118.9 .

_refine_diff_density_max         1.181
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.092

