# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Tb-TPC
_database_code_depnum_ccdc_archive 'CCDC 2243266'
loop_
_audit_author_name
_audit_author_address
'Juan Liu'
;njupt
China
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H23 N6 O7 Tb'
_chemical_formula_weight         774.49

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.8873(10)
_cell_length_b                   36.948(4)
_cell_length_c                   9.4862(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.511(3)
_cell_angle_gamma                90
_cell_volume                     2986.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9446
_cell_measurement_theta_min      2.390
_cell_measurement_theta_max      28.287

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.429
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19848
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5276
_reflns_number_gt                4127
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0197P)²+4.6874P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5276
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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
Tb01 Tb 0.15973(3) 0.57049(2) 0.67984(2) 0.01821(8) Uani 1 1 d . . . . .
O7 O 0.1428(5) 0.53212(9) 0.4531(3) 0.0260(9) Uani 1 1 d . . . . .
O6 O 0.0629(5) 0.58885(9) 0.4228(3) 0.0305(10) Uani 1 1 d . . . . .
O5 O 0.2349(5) 0.63433(10) 0.6715(4) 0.0346(10) Uani 1 1 d . . . . .
N6 N 0.2512(5) 0.51131(11) -0.1925(4) 0.0225(11) Uani 1 1 d . . . . .
N5 N 0.0901(5) 0.55842(10) -0.0797(4) 0.0184(10) Uani 1 1 d . . . . .
O4 O 0.3181(5) 0.60703(9) 0.8861(4) 0.0318(10) Uani 1 1 d . . . . .
O3 O -0.0832(5) 0.53890(10) 0.6092(5) 0.0326(10) Uani 1 1 d G . . . .
H3WA H -0.169290 0.548476 0.612076 0.049 Uiso 1 1 d G U . . .
H3W H -0.105987 0.516819 0.588233 0.049 Uiso 1 1 d G U . . .
O2 O 0.4085(5) 0.56487(12) 0.6592(5) 0.0503(12) Uani 1 1 d . . . . .
C24 C 0.0095(6) 0.58343(13) -0.0285(5) 0.0193(12) Uani 1 1 d . . . . .
N4 N -0.0486(6) 0.60960(11) -0.2689(4) 0.0255(11) Uani 1 1 d . . . . .
C27 C 0.1661(7) 0.53111(13) 0.1582(5) 0.0243(13) Uani 1 1 d . . . . .
H27A H 0.219741 0.512850 0.219688 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1650(6) 0.53212(13) 0.0119(5) 0.0210(12) Uani 1 1 d . . . . .
N3 N 0.8015(6) 0.67444(13) 1.2215(5) 0.0340(12) Uani 1 1 d . . . . .
C25 C 0.0055(6) 0.58383(13) 0.1174(5) 0.0207(12) Uani 1 1 d . . . . .
H25A H -0.050839 0.601516 0.150364 0.025 Uiso 1 1 calc R U . . .
C18 C 0.0958(7) 0.55938(13) 0.3737(5) 0.0229(13) Uani 1 1 d . . . . .
C23 C -0.0753(7) 0.61123(13) -0.1368(5) 0.0231(12) Uani 1 1 d . . . . .
C31 C 0.3881(7) 0.44914(15) -0.0457(6) 0.0343(15) Uani 1 1 d . . . . .
H31A H 0.434117 0.428444 0.004034 0.041 Uiso 1 1 calc R U . . .
C26 C 0.0868(7) 0.55749(13) 0.2119(5) 0.0211(12) Uani 1 1 d . . . . .
C29 C 0.2468(6) 0.50476(13) -0.0535(5) 0.0210(12) Uani 1 1 d . . . . .
C33 C 0.3220(7) 0.48683(15) -0.2564(6) 0.0340(15) Uani 1 1 d . . . . .
H33A H 0.325107 0.491188 -0.352053 0.041 Uiso 1 1 calc R U . . .
N1 N 0.2380(7) 0.77084(14) 0.6839(5) 0.0416(14) Uani 1 1 d . . . . .
N2 N 0.5132(6) 0.73394(12) 1.0028(5) 0.0305(12) Uani 1 1 d . . . . .
C32 C 0.3903(7) 0.45558(15) -0.1883(6) 0.0364(16) Uani 1 1 d . . . . .
H32A H 0.436815 0.439178 -0.237356 0.044 Uiso 1 1 calc R U . . .
O1 O 0.6373(7) 0.55247(18) 0.6347(7) 0.094(2) Uani 1 1 d . . . . .
C10 C 0.3822(7) 0.66912(14) 0.8748(6) 0.0253(13) Uani 1 1 d . . . . .
C19 C -0.1246(8) 0.63310(16) -0.3711(6) 0.0371(16) Uani 1 1 d . . . . .
H19A H -0.108897 0.631719 -0.463776 0.045 Uiso 1 1 calc R U . . .
C22 C -0.1717(8) 0.63670(16) -0.1046(6) 0.0392(16) Uani 1 1 d . . . . .
H22A H -0.187168 0.637571 -0.011726 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3091(7) 0.63450(15) 0.8055(6) 0.0301(14) Uani 1 1 d . . . . .
C11 C 0.5046(7) 0.66919(14) 1.0034(6) 0.0271(13) Uani 1 1 d . . . . .
H11A H 0.543105 0.647560 1.049942 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3153(7) 0.47438(14) 0.0219(6) 0.0292(14) Uani 1 1 d . . . . .
H30A H 0.312915 0.470711 0.118207 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7102(7) 0.70392(15) 1.1921(6) 0.0303(15) Uani 1 1 d . . . . .
C12 C 0.5689(7) 0.70210(14) 1.0617(6) 0.0273(13) Uani 1 1 d . . . . .
C21 C -0.2459(9) 0.66116(18) -0.2120(7) 0.0511(19) Uani 1 1 d . . . . .
H21A H -0.310523 0.678984 -0.191403 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3349(8) 0.77000(14) 0.8191(7) 0.0326(13) Uani 1 1 d . . . . .
C17 C 0.9318(9) 0.6772(2) 1.3337(6) 0.0483(18) Uani 1 1 d . . . . .
H17A H 0.998093 0.657212 1.355055 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3275(8) 0.70196(14) 0.8103(6) 0.0321(14) Uani 1 1 d . . . . .
H9A H 0.248548 0.702742 0.721611 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1928(9) 0.80342(18) 0.6266(7) 0.0501(19) Uani 1 1 d . . . . .
H3A H 0.124387 0.804355 0.532137 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3923(7) 0.73374(15) 0.8798(6) 0.0300(14) Uani 1 1 d . . . . .
C14 C 0.7414(9) 0.73495(17) 1.2749(7) 0.0500(19) Uani 1 1 d . . . . .
H14A H 0.673329 0.754593 1.253076 0.060 Uiso 1 1 calc R U . . .
C20 C -0.2242(9) 0.65907(18) -0.3476(7) 0.050(2) Uani 1 1 d . . . . .
H20A H -0.275492 0.674829 -0.422300 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2396(9) 0.83522(18) 0.6963(9) 0.056(2) Uani 1 1 d . . . . .
H4A H 0.206905 0.857130 0.649331 0.068 Uiso 1 1 calc R U . . .
C1 C 0.5136(10) 0.5667(2) 0.6041(8) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.494448 0.581949 0.522943 0.079 Uiso 1 1 calc R U . . .
C16 C 0.9740(9) 0.7071(2) 1.4190(7) 0.055(2) Uani 1 1 d . . . . .
H16A H 1.067550 0.707598 1.494421 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3848(9) 0.80095(16) 0.9011(8) 0.051(2) Uani 1 1 d . . . . .
H6A H 0.449714 0.799320 0.996976 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3367(10) 0.83442(17) 0.8384(9) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.368915 0.855702 0.890620 0.078 Uiso 1 1 calc R U . . .
C15 C 0.8778(10) 0.7363(2) 1.3924(8) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.902106 0.756841 1.451257 0.074 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
Tb01 O2 2.283(4) . ?
Tb01 O3 2.377(4) . ?
Tb01 O6 2.440(3) . ?
Tb01 O5 2.459(4) . ?
Tb01 O4 2.463(3) . ?
Tb01 N4 2.503(5) 1_556 ?
Tb01 N6 2.520(4) 1_556 ?
Tb01 O7 2.545(3) . ?
Tb01 N5 2.567(4) 1_556 ?
Tb01 C2 2.807(5) . ?
Tb01 C18 2.826(5) . ?
O7 C18 1.256(6) . ?
O6 C18 1.251(6) . ?
O5 C2 1.255(6) . ?
N6 C33 1.340(7) . ?
N6 C29 1.353(6) . ?
N5 C24 1.342(6) . ?
N5 C28 1.346(6) . ?
O4 C2 1.259(6) . ?
O3 H3WA 0.8501 . ?
O3 H3W 0.8503 . ?
O2 C1 1.195(9) . ?
C24 C25 1.395(6) . ?
C24 C23 1.496(7) . ?
N4 C19 1.333(7) . ?
N4 C23 1.341(6) . ?
C27 C26 1.382(7) . ?
C27 C28 1.386(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.480(7) . ?
N3 C17 1.335(8) . ?
N3 C13 1.340(7) . ?
C25 C26 1.380(7) . ?
C25 H25A 0.9300 . ?
C18 C26 1.515(7) . ?
C23 C22 1.364(8) . ?
C31 C32 1.379(8) . ?
C31 C30 1.391(8) . ?
C31 H31A 0.9300 . ?
C29 C30 1.377(7) . ?
C33 C32 1.377(8) . ?
C33 H33A 0.9300 . ?
N1 C7 1.327(7) . ?
N1 C3 1.335(7) . ?
N2 C12 1.336(7) . ?
N2 C8 1.343(7) . ?
C32 H32A 0.9300 . ?
O1 C1 1.178(9) . ?
C10 C9 1.384(7) . ?
C10 C11 1.384(7) . ?
C10 C2 1.499(7) . ?
C19 C20 1.366(8) . ?
C19 H19A 0.9300 . ?
C22 C21 1.382(8) . ?
C22 H22A 0.9300 . ?
C11 C12 1.390(7) . ?
C11 H11A 0.9300 . ?
C30 H30A 0.9300 . ?
C13 C14 1.372(8) . ?
C13 C12 1.493(7) . ?
C21 C20 1.356(8) . ?
C21 H21A 0.9300 . ?
C7 C6 1.383(8) . ?
C7 C8 1.490(7) . ?
C17 C16 1.360(9) . ?
C17 H17A 0.9300 . ?
C9 C8 1.389(7) . ?
C9 H9A 0.9300 . ?
C3 C4 1.354(9) . ?
C3 H3A 0.9300 . ?
C14 C15 1.395(9) . ?
C14 H14A 0.9300 . ?
C20 H20A 0.9300 . ?
C4 C5 1.379(10) . ?
C4 H4A 0.9300 . ?
C1 H1A 0.9300 . ?
C16 C15 1.355(10) . ?
C16 H16A 0.9300 . ?
C6 C5 1.386(9) . ?
C6 H6A 0.9300 . ?
C5 H5A 0.9300 . ?
C15 H15A 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
O2 Tb01 O3 139.03(14) . . ?
O2 Tb01 O6 90.85(16) . . ?
O3 Tb01 O6 79.67(14) . . ?
O2 Tb01 O5 78.81(16) . . ?
O3 Tb01 O5 134.05(14) . . ?
O6 Tb01 O5 73.93(12) . . ?
O2 Tb01 O4 76.66(15) . . ?
O3 Tb01 O4 139.58(14) . . ?
O6 Tb01 O4 126.94(12) . . ?
O5 Tb01 O4 53.17(11) . . ?
O2 Tb01 N4 148.95(16) . 1_556 ?
O3 Tb01 N4 71.07(14) . 1_556 ?
O6 Tb01 N4 87.89(13) . 1_556 ?
O5 Tb01 N4 71.04(15) . 1_556 ?
O4 Tb01 N4 79.43(14) . 1_556 ?
O2 Tb01 N6 76.95(16) . 1_556 ?
O3 Tb01 N6 81.52(15) . 1_556 ?
O6 Tb01 N6 134.07(12) . 1_556 ?
O5 Tb01 N6 142.59(14) . 1_556 ?
O4 Tb01 N6 93.47(12) . 1_556 ?
N4 Tb01 N6 124.28(14) 1_556 1_556 ?
O2 Tb01 O7 72.72(15) . . ?
O3 Tb01 O7 69.97(13) . . ?
O6 Tb01 O7 52.47(11) . . ?
O5 Tb01 O7 117.30(12) . . ?
O4 Tb01 O7 149.31(14) . . ?
N4 Tb01 O7 128.07(13) 1_556 . ?
N6 Tb01 O7 81.73(11) 1_556 . ?
O2 Tb01 N5 122.97(15) . 1_556 ?
O3 Tb01 N5 74.70(14) . 1_556 ?
O6 Tb01 N5 146.18(14) . 1_556 ?
O5 Tb01 N5 109.36(12) . 1_556 ?
O4 Tb01 N5 67.48(13) . 1_556 ?
N4 Tb01 N5 63.21(13) 1_556 1_556 ?
N6 Tb01 N5 63.16(13) 1_556 1_556 ?
O7 Tb01 N5 133.10(12) . 1_556 ?
O2 Tb01 C2 76.14(17) . . ?
O3 Tb01 C2 144.64(16) . . ?
O6 Tb01 C2 100.38(15) . . ?
O5 Tb01 C2 26.53(13) . . ?
O4 Tb01 C2 26.64(13) . . ?
N4 Tb01 C2 73.60(16) 1_556 . ?
N6 Tb01 C2 118.56(15) 1_556 . ?
O7 Tb01 C2 137.36(15) . . ?
N5 Tb01 C2 88.47(15) 1_556 . ?
O2 Tb01 C18 79.37(17) . . ?
O3 Tb01 C18 74.80(15) . . ?
O6 Tb01 C18 26.20(13) . . ?
O5 Tb01 C18 94.79(13) . . ?
O4 Tb01 C18 142.98(14) . . ?
N4 Tb01 C18 109.86(15) 1_556 . ?
N6 Tb01 C18 108.11(14) 1_556 . ?
O7 Tb01 C18 26.38(12) . . ?
N5 Tb01 C18 149.22(14) 1_556 . ?
C2 Tb01 C18 119.44(16) . . ?
C18 O7 Tb01 89.4(3) . . ?
C18 O6 Tb01 94.4(3) . . ?
C2 O5 Tb01 92.4(3) . . ?
C33 N6 C29 117.9(4) . . ?
C33 N6 Tb01 119.8(3) . 1_554 ?
C29 N6 Tb01 121.9(3) . 1_554 ?
C24 N5 C28 118.7(4) . . ?
C24 N5 Tb01 119.3(3) . 1_554 ?
C28 N5 Tb01 119.9(3) . 1_554 ?
C2 O4 Tb01 92.1(3) . . ?
Tb01 O3 H3WA 122.7 . . ?
Tb01 O3 H3W 132.3 . . ?
H3WA O3 H3W 104.5 . . ?
C1 O2 Tb01 158.2(5) . . ?
N5 C24 C25 122.2(4) . . ?
N5 C24 C23 116.2(4) . . ?
C25 C24 C23 121.6(5) . . ?
C19 N4 C23 117.5(5) . . ?
C19 N4 Tb01 119.0(4) . 1_554 ?
C23 N4 Tb01 123.0(3) . 1_554 ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
N5 C28 C27 121.8(5) . . ?
N5 C28 C29 115.7(4) . . ?
C27 C28 C29 122.5(5) . . ?
C17 N3 C13 116.1(5) . . ?
C26 C25 C24 118.8(5) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
O6 C18 O7 123.2(4) . . ?
O6 C18 C26 117.8(4) . . ?
O7 C18 C26 118.9(4) . . ?
O6 C18 Tb01 59.4(2) . . ?
O7 C18 Tb01 64.2(2) . . ?
C26 C18 Tb01 169.9(4) . . ?
N4 C23 C22 121.9(5) . . ?
N4 C23 C24 115.0(4) . . ?
C22 C23 C24 123.1(5) . . ?
C32 C31 C30 118.3(5) . . ?
C32 C31 H31A 120.8 . . ?
C30 C31 H31A 120.8 . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 C18 119.5(5) . . ?
C27 C26 C18 121.4(4) . . ?
N6 C29 C30 121.4(5) . . ?
N6 C29 C28 116.1(4) . . ?
C30 C29 C28 122.5(5) . . ?
N6 C33 C32 123.7(5) . . ?
N6 C33 H33A 118.2 . . ?
C32 C33 H33A 118.2 . . ?
C7 N1 C3 116.9(5) . . ?
C12 N2 C8 118.0(5) . . ?
C33 C32 C31 118.5(5) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C9 C10 C11 118.5(5) . . ?
C9 C10 C2 120.0(5) . . ?
C11 C10 C2 121.5(5) . . ?
N4 C19 C20 123.8(5) . . ?
N4 C19 H19A 118.1 . . ?
C20 C19 H19A 118.1 . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
O5 C2 O4 122.4(5) . . ?
O5 C2 C10 119.1(5) . . ?
O4 C2 C10 118.5(5) . . ?
O5 C2 Tb01 61.1(3) . . ?
O4 C2 Tb01 61.3(3) . . ?
C10 C2 Tb01 177.3(4) . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
N3 C13 C14 123.3(6) . . ?
N3 C13 C12 116.9(5) . . ?
C14 C13 C12 119.8(5) . . ?
N2 C12 C11 122.8(5) . . ?
N2 C12 C13 115.6(5) . . ?
C11 C12 C13 121.6(5) . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
N1 C7 C6 122.7(5) . . ?
N1 C7 C8 116.8(5) . . ?
C6 C7 C8 120.4(6) . . ?
N3 C17 C16 124.5(7) . . ?
N3 C17 H17A 117.7 . . ?
C16 C17 H17A 117.7 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
N1 C3 C4 124.7(6) . . ?
N1 C3 H3A 117.7 . . ?
C4 C3 H3A 117.7 . . ?
N2 C8 C9 122.6(5) . . ?
N2 C8 C7 115.6(5) . . ?
C9 C8 C7 121.8(5) . . ?
C13 C14 C15 118.4(7) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
C21 C20 C19 117.9(6) . . ?
C21 C20 H20A 121.0 . . ?
C19 C20 H20A 121.0 . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
O1 C1 O2 131.1(8) . . ?
O1 C1 H1A 114.4 . . ?
O2 C1 H1A 114.4 . . ?
C15 C16 C17 119.0(7) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C4 C5 C6 118.0(6) . . ?
C4 C5 H5A 121.0 . . ?
C6 C5 H5A 121.0 . . ?
C16 C15 C14 118.6(7) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?

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
C28 N5 C24 C25 2.4(8) . . . . ?
Tb01 N5 C24 C25 -161.5(4) 1_554 . . . ?
C28 N5 C24 C23 -178.1(5) . . . . ?
Tb01 N5 C24 C23 18.0(6) 1_554 . . . ?
C24 N5 C28 C27 -2.6(8) . . . . ?
Tb01 N5 C28 C27 161.2(4) 1_554 . . . ?
C24 N5 C28 C29 177.9(5) . . . . ?
Tb01 N5 C28 C29 -18.3(6) 1_554 . . . ?
C26 C27 C28 N5 0.8(8) . . . . ?
C26 C27 C28 C29 -179.8(5) . . . . ?
N5 C24 C25 C26 -0.3(8) . . . . ?
C23 C24 C25 C26 -179.8(5) . . . . ?
Tb01 O6 C18 O7 7.5(6) . . . . ?
Tb01 O6 C18 C26 -168.9(4) . . . . ?
Tb01 O7 C18 O6 -7.2(6) . . . . ?
Tb01 O7 C18 C26 169.2(5) . . . . ?
C19 N4 C23 C22 -2.4(8) . . . . ?
Tb01 N4 C23 C22 169.5(5) 1_554 . . . ?
C19 N4 C23 C24 178.2(5) . . . . ?
Tb01 N4 C23 C24 -9.9(6) 1_554 . . . ?
N5 C24 C23 N4 -5.7(7) . . . . ?
C25 C24 C23 N4 173.8(5) . . . . ?
N5 C24 C23 C22 174.9(6) . . . . ?
C25 C24 C23 C22 -5.6(9) . . . . ?
C24 C25 C26 C27 -1.6(8) . . . . ?
C24 C25 C26 C18 174.6(5) . . . . ?
C28 C27 C26 C25 1.3(8) . . . . ?
C28 C27 C26 C18 -174.8(5) . . . . ?
O6 C18 C26 C25 -17.0(8) . . . . ?
O7 C18 C26 C25 166.4(5) . . . . ?
Tb01 C18 C26 C25 -88(2) . . . . ?
O6 C18 C26 C27 159.1(5) . . . . ?
O7 C18 C26 C27 -17.5(8) . . . . ?
Tb01 C18 C26 C27 88(2) . . . . ?
C33 N6 C29 C30 1.3(8) . . . . ?
Tb01 N6 C29 C30 -171.5(4) 1_554 . . . ?
C33 N6 C29 C28 -178.9(5) . . . . ?
Tb01 N6 C29 C28 8.2(6) 1_554 . . . ?
N5 C28 C29 N6 6.8(7) . . . . ?
C27 C28 C29 N6 -172.7(5) . . . . ?
N5 C28 C29 C30 -173.5(5) . . . . ?
C27 C28 C29 C30 7.1(8) . . . . ?
C29 N6 C33 C32 -0.1(9) . . . . ?
Tb01 N6 C33 C32 172.9(5) 1_554 . . . ?
N6 C33 C32 C31 -0.9(10) . . . . ?
C30 C31 C32 C33 0.7(9) . . . . ?
C23 N4 C19 C20 1.7(10) . . . . ?
Tb01 N4 C19 C20 -170.6(6) 1_554 . . . ?
N4 C23 C22 C21 1.0(10) . . . . ?
C24 C23 C22 C21 -179.6(6) . . . . ?
Tb01 O5 C2 O4 -0.5(6) . . . . ?
Tb01 O5 C2 C10 -176.9(5) . . . . ?
Tb01 O4 C2 O5 0.5(6) . . . . ?
Tb01 O4 C2 C10 176.9(5) . . . . ?
C9 C10 C2 O5 21.4(9) . . . . ?
C11 C10 C2 O5 -158.6(6) . . . . ?
C9 C10 C2 O4 -155.2(6) . . . . ?
C11 C10 C2 O4 24.9(9) . . . . ?
C9 C10 C11 C12 -0.7(9) . . . . ?
C2 C10 C11 C12 179.2(5) . . . . ?
N6 C29 C30 C31 -1.5(9) . . . . ?
C28 C29 C30 C31 178.7(5) . . . . ?
C32 C31 C30 C29 0.4(9) . . . . ?
C17 N3 C13 C14 -3.1(9) . . . . ?
C17 N3 C13 C12 176.6(5) . . . . ?
C8 N2 C12 C11 -1.8(9) . . . . ?
C8 N2 C12 C13 175.9(5) . . . . ?
C10 C11 C12 N2 3.2(9) . . . . ?
C10 C11 C12 C13 -174.4(5) . . . . ?
N3 C13 C12 N2 -156.7(5) . . . . ?
C14 C13 C12 N2 23.0(9) . . . . ?
N3 C13 C12 C11 21.0(9) . . . . ?
C14 C13 C12 C11 -159.3(6) . . . . ?
C23 C22 C21 C20 1.2(11) . . . . ?
C3 N1 C7 C6 2.0(10) . . . . ?
C3 N1 C7 C8 -176.7(6) . . . . ?
C13 N3 C17 C16 1.2(10) . . . . ?
C11 C10 C9 C8 -2.8(9) . . . . ?
C2 C10 C9 C8 177.2(6) . . . . ?
C7 N1 C3 C4 0.4(11) . . . . ?
C12 N2 C8 C9 -2.0(9) . . . . ?
C12 N2 C8 C7 180.0(5) . . . . ?
C10 C9 C8 N2 4.4(10) . . . . ?
C10 C9 C8 C7 -177.7(6) . . . . ?
N1 C7 C8 N2 167.0(6) . . . . ?
C6 C7 C8 N2 -11.6(9) . . . . ?
N1 C7 C8 C9 -11.0(9) . . . . ?
C6 C7 C8 C9 170.3(7) . . . . ?
N3 C13 C14 C15 2.2(11) . . . . ?
C12 C13 C14 C15 -177.4(7) . . . . ?
C22 C21 C20 C19 -1.9(11) . . . . ?
N4 C19 C20 C21 0.5(11) . . . . ?
N1 C3 C4 C5 -2.2(12) . . . . ?
Tb01 O2 C1 O1 -162.8(9) . . . . ?
N3 C17 C16 C15 1.4(12) . . . . ?
N1 C7 C6 C5 -2.4(12) . . . . ?
C8 C7 C6 C5 176.2(7) . . . . ?
C3 C4 C5 C6 1.7(12) . . . . ?
C7 C6 C5 C4 0.4(12) . . . . ?
C17 C16 C15 C14 -2.3(12) . . . . ?
C13 C14 C15 C16 0.6(12) . . . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_Eu-TPC
_database_code_depnum_ccdc_archive 'CCDC 2259402'
loop_
_audit_author_name
_audit_author_address
'Juan Liu'
;njupt
China
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H23 Eu N6 O7'
_chemical_formula_weight         767.54

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.990(5)
_cell_length_b                   37.18(2)
_cell_length_c                   9.580(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.693(12)
_cell_angle_gamma                90
_cell_volume                     3068(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    7742
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      34.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             1528.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.105
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20179
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5414
_reflns_number_gt                5328
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0001P)²+55.4224P] 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         5405
_refine_ls_number_parameters     436
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.003
_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
Eu1 Eu 0.83978(4) 0.07075(2) 0.32177(4) 0.01809(13) Uani 1 1 d . . . . .
O7 O 0.6808(7) 0.10749(15) 0.1142(6) 0.0313(13) Uani 1 1 d . . . . .
C11 C 0.9945(9) 0.0840(2) -0.1154(8) 0.0214(16) Uani 1 1 d . . . . .
H11A H 1.050205 0.101587 -0.147973 0.026 Uiso 1 1 calc R U . . .
C13 C 1.0751(9) 0.1109(2) 0.1363(8) 0.0212(16) Uani 1 1 d . . . . .
O3 O 1.0851(7) 0.03853(17) 0.3947(7) 0.0319(14) Uani 1 1 d . . . . .
H3W H 1.150965 0.049902 0.369099 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9918(8) 0.0836(2) 0.0287(8) 0.0198(15) Uani 1 1 d . . . . .
O5 O 0.8556(7) 0.03269(14) 0.5483(5) 0.0257(12) Uani 1 1 d . . . . .
C10 C 0.9134(9) 0.0578(2) -0.2104(8) 0.0211(16) Uani 1 1 d . . . . .
N2 N 0.9108(7) 0.05848(16) 0.0796(6) 0.0189(13) Uani 1 1 d . . . . .
C7 C 0.7535(9) 0.0047(2) 0.0533(8) 0.0220(16) Uani 1 1 d . . . . .
C8 C 0.8348(8) 0.0324(2) -0.0106(8) 0.0195(15) Uani 1 1 d . . . . .
O4 O 0.9385(7) 0.08891(15) 0.5801(6) 0.0308(13) Uani 1 1 d . . . . .
N3 N 1.0511(8) 0.10977(18) 0.2685(7) 0.0249(14) Uani 1 1 d . . . . .
N1 N 0.7486(7) 0.01125(18) 0.1915(7) 0.0238(14) Uani 1 1 d . . . . .
C2 C 0.9046(9) 0.0598(2) 0.6297(8) 0.0231(17) Uani 1 1 d . . . . .
C27 C 0.4963(10) 0.1696(2) -0.0037(9) 0.0269(17) Uani 1 1 d . . . . .
H27A H 0.459007 0.147997 -0.049216 0.032 Uiso 1 1 calc R U . . .
N5 N 0.4859(8) 0.23474(19) -0.0036(8) 0.0297(16) Uani 1 1 d . . . . .
O6 O 0.7652(7) 0.13510(15) 0.3283(6) 0.0345(14) Uani 1 1 d . . . . .
C28 C 0.4311(10) 0.2024(2) -0.0635(9) 0.0296(18) Uani 1 1 d . . . . .
C26 C 0.6174(9) 0.1699(2) 0.1245(9) 0.0251(17) Uani 1 1 d . . . . .
C23 C 0.6645(10) 0.2707(2) 0.1796(10) 0.0337(19) Uani 1 1 d . . . . .
N4 N 0.1989(9) 0.1746(2) -0.2198(8) 0.0347(17) Uani 1 1 d . . . . .
C25 C 0.6737(10) 0.2027(2) 0.1885(10) 0.0330(19) Uani 1 1 d . . . . .
H25A H 0.753542 0.203543 0.275382 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2912(10) 0.2040(2) -0.1904(9) 0.0315(19) Uani 1 1 d . . . . .
O2 O 0.5872(8) 0.0653(2) 0.3411(9) 0.0531(19) Uani 1 1 d . . . . .
C18 C 0.6922(9) 0.1353(2) 0.1942(9) 0.0255(17) Uani 1 1 d . . . . .
C9 C 0.8333(9) 0.0315(2) -0.1568(8) 0.0224(16) Uani 1 1 d . . . . .
H9A H 0.779337 0.013456 -0.217997 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6837(10) -0.0258(2) -0.0233(9) 0.0301(19) Uani 1 1 d . . . . .
H6A H 0.685031 -0.029540 -0.118906 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6076(10) 0.2344(2) 0.1194(9) 0.0304(19) Uani 1 1 d . . . . .
C3 C 0.6784(10) -0.0133(2) 0.2554(9) 0.035(2) Uani 1 1 d . . . . .
H3B H 0.675563 -0.009095 0.350248 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6104(10) -0.0446(2) 0.1862(10) 0.035(2) Uani 1 1 d . . . . .
H4A H 0.564780 -0.061099 0.234149 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8065(12) 0.3040(3) 0.3724(12) 0.048(3) Uani 1 1 d . . . . .
H21A H 0.874563 0.305039 0.465957 0.057 Uiso 1 1 calc R U . . .
C31 C 0.0689(11) 0.1769(3) -0.3332(10) 0.046(3) Uani 1 1 d . . . . .
H31A H 0.003713 0.156999 -0.354472 0.056 Uiso 1 1 calc R U . . .
C17 C 1.1262(11) 0.1331(3) 0.3711(10) 0.039(2) Uani 1 1 d . . . . .
H17A H 1.110773 0.131694 0.462850 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6124(11) -0.0505(2) 0.0450(11) 0.040(2) Uani 1 1 d . . . . .
H5B H 0.565913 -0.070920 -0.004489 0.048 Uiso 1 1 calc R U . . .
N6 N 0.7615(9) 0.2713(2) 0.3139(9) 0.0390(18) Uani 1 1 d . . . . .
C14 C 1.1723(12) 0.1367(3) 0.1048(11) 0.042(2) Uani 1 1 d . . . . .
H14A H 1.187376 0.137521 0.012818 0.051 Uiso 1 1 calc R U . . .
C16 C 1.2255(13) 0.1592(3) 0.3472(11) 0.052(3) Uani 1 1 d . . . . .
H16A H 1.276379 0.174805 0.421276 0.062 Uiso 1 1 calc R U . . .
C15 C 1.2472(13) 0.1614(3) 0.2112(12) 0.052(3) Uani 1 1 d . . . . .
H15A H 1.310912 0.179065 0.190517 0.062 Uiso 1 1 calc R U . . .
C32 C 0.0266(13) 0.2073(4) -0.4200(11) 0.056(3) Uani 1 1 d . . . . .
H32A H -0.065783 0.207850 -0.495082 0.068 Uiso 1 1 calc R U . . .
C30 C 0.2599(14) 0.2353(3) -0.2753(13) 0.053(3) Uani 1 1 d . . . . .
O1 O 0.3619(10) 0.0517(3) 0.3652(13) 0.105(4) Uani 1 1 d . . . . .
C22 C 0.6169(13) 0.3016(3) 0.0974(13) 0.052(3) Uani 1 1 d . . . . .
H22B H 0.554308 0.299886 0.001666 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7568(13) 0.3357(3) 0.3006(15) 0.060(3) Uani 1 1 d . . . . .
H20A H 0.786189 0.357616 0.347381 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6633(15) 0.3348(3) 0.1592(16) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.632204 0.355937 0.106790 0.078 Uiso 1 1 calc R U . . .
C33 C 0.1229(14) 0.2361(3) -0.3929(13) 0.062(3) Uani 1 1 d . . . . .
H33A H 0.098773 0.256462 -0.451737 0.075 Uiso 1 1 calc R U . . .
C1 C 0.4841(13) 0.0665(4) 0.3990(14) 0.064(3) Uani 1 1 d D . . . .
H1A H 0.513(13) 0.079(3) 0.492(6) 0.06(4) Uiso 1 1 d D . . . .
H30A H 0.326(13) 0.252(3) -0.252(13) 0.06(4) Uiso 1 1 d . . . . .
H3WA H 1.111(16) 0.018(4) 0.428(15) 0.09(5) 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
Eu1 O2 2.340(6) . ?
Eu1 O3 2.430(6) . ?
Eu1 O4 2.471(5) . ?
Eu1 O6 2.491(6) . ?
Eu1 O7 2.496(6) . ?
Eu1 N3 2.556(6) . ?
Eu1 N1 2.557(7) . ?
Eu1 O5 2.561(5) . ?
Eu1 N2 2.617(6) . ?
Eu1 C18 2.845(8) . ?
Eu1 C2 2.867(7) . ?
O7 C18 1.275(10) . ?
C11 C10 1.388(11) . ?
C11 C12 1.389(10) . ?
C11 H11A 0.9300 . ?
C13 N3 1.346(10) . ?
C13 C14 1.387(12) . ?
C13 C12 1.487(10) . ?
O3 H3W 0.8200 . ?
O3 H3WA 0.84(14) . ?
C12 N2 1.359(10) . ?
O5 C2 1.273(9) . ?
C10 C9 1.398(10) . ?
C10 C2 1.513(10) 1_554 ?
N2 C8 1.346(9) . ?
C7 N1 1.360(10) . ?
C7 C6 1.398(11) . ?
C7 C8 1.494(11) . ?
C8 C9 1.397(10) . ?
O4 C2 1.254(9) . ?
N3 C17 1.339(11) . ?
N1 C3 1.352(10) . ?
C27 C26 1.387(11) . ?
C27 C28 1.403(11) . ?
C27 H27A 0.9300 . ?
N5 C24 1.359(11) . ?
N5 C28 1.361(11) . ?
O6 C18 1.264(10) . ?
C28 C29 1.478(11) . ?
C26 C25 1.394(12) . ?
C26 C18 1.515(10) . ?
C23 N6 1.331(12) . ?
C23 C22 1.388(13) . ?
C23 C24 1.499(12) . ?
N4 C29 1.351(11) . ?
N4 C31 1.351(12) . ?
C25 C24 1.396(12) . ?
C25 H25A 0.9300 . ?
C29 C30 1.402(13) . ?
O2 C1 1.210(13) . ?
C9 H9A 0.9300 . ?
C6 C5 1.385(12) . ?
C6 H6A 0.9300 . ?
C3 C4 1.390(12) . ?
C3 H3B 0.9300 . ?
C4 C5 1.375(13) . ?
C4 H4A 0.9300 . ?
C21 N6 1.352(12) . ?
C21 C20 1.375(16) . ?
C21 H21A 0.9300 . ?
C31 C32 1.389(16) . ?
C31 H31A 0.9300 . ?
C17 C16 1.379(13) . ?
C17 H17A 0.9300 . ?
C5 H5B 0.9300 . ?
C14 C15 1.392(13) . ?
C14 H14A 0.9300 . ?
C16 C15 1.375(14) . ?
C16 H16A 0.9300 . ?
C15 H15A 0.9300 . ?
C32 C33 1.356(17) . ?
C32 H32A 0.9300 . ?
C30 C33 1.410(15) . ?
C30 H30A 0.85(11) . ?
O1 C1 1.189(14) . ?
C22 C19 1.384(15) . ?
C22 H22B 0.9300 . ?
C20 C19 1.374(18) . ?
C20 H20A 0.9300 . ?
C19 H19A 0.9300 . ?
C33 H33A 0.9300 . ?
C1 H1A 0.97(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O3 139.1(2) . . ?
O2 Eu1 O4 91.3(2) . . ?
O3 Eu1 O4 79.1(2) . . ?
O2 Eu1 O6 78.9(2) . . ?
O3 Eu1 O6 134.0(2) . . ?
O4 Eu1 O6 74.59(19) . . ?
O2 Eu1 O7 76.4(2) . . ?
O3 Eu1 O7 139.8(2) . . ?
O4 Eu1 O7 127.39(19) . . ?
O6 Eu1 O7 52.96(19) . . ?
O2 Eu1 N3 149.2(2) . . ?
O3 Eu1 N3 70.8(2) . . ?
O4 Eu1 N3 88.3(2) . . ?
O6 Eu1 N3 71.4(2) . . ?
O7 Eu1 N3 79.5(2) . . ?
O2 Eu1 N1 77.3(2) . . ?
O3 Eu1 N1 81.4(2) . . ?
O4 Eu1 N1 134.25(19) . . ?
O6 Eu1 N1 142.4(2) . . ?
O7 Eu1 N1 93.1(2) . . ?
N3 Eu1 N1 123.1(2) . . ?
O2 Eu1 O5 72.7(2) . . ?
O3 Eu1 O5 70.07(19) . . ?
O4 Eu1 O5 52.08(18) . . ?
O6 Eu1 O5 117.35(18) . . ?
O7 Eu1 O5 149.03(19) . . ?
N3 Eu1 O5 128.3(2) . . ?
N1 Eu1 O5 82.39(19) . . ?
O2 Eu1 N2 123.0(2) . . ?
O3 Eu1 N2 74.7(2) . . ?
O4 Eu1 N2 145.7(2) . . ?
O6 Eu1 N2 109.02(19) . . ?
O7 Eu1 N2 67.59(19) . . ?
N3 Eu1 N2 62.44(19) . . ?
N1 Eu1 N2 62.74(19) . . ?
O5 Eu1 N2 133.38(18) . . ?
O2 Eu1 C18 76.4(2) . . ?
O3 Eu1 C18 144.4(2) . . ?
O4 Eu1 C18 100.9(2) . . ?
O6 Eu1 C18 26.4(2) . . ?
O7 Eu1 C18 26.6(2) . . ?
N3 Eu1 C18 73.5(2) . . ?
N1 Eu1 C18 118.4(2) . . ?
O5 Eu1 C18 137.4(2) . . ?
N2 Eu1 C18 88.2(2) . . ?
O2 Eu1 C2 79.7(3) . . ?
O3 Eu1 C2 74.6(2) . . ?
O4 Eu1 C2 25.8(2) . . ?
O6 Eu1 C2 95.0(2) . . ?
O7 Eu1 C2 143.0(2) . . ?
N3 Eu1 C2 110.1(2) . . ?
N1 Eu1 C2 108.7(2) . . ?
O5 Eu1 C2 26.36(19) . . ?
N2 Eu1 C2 149.1(2) . . ?
C18 Eu1 C2 119.6(2) . . ?
C18 O7 Eu1 92.1(4) . . ?
C10 C11 C12 119.3(7) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
N3 C13 C14 120.6(7) . . ?
N3 C13 C12 116.4(6) . . ?
C14 C13 C12 123.0(7) . . ?
Eu1 O3 H3W 109.5 . . ?
Eu1 O3 H3WA 134(10) . . ?
H3W O3 H3WA 116.1 . . ?
N2 C12 C11 121.9(7) . . ?
N2 C12 C13 115.9(6) . . ?
C11 C12 C13 122.2(7) . . ?
C2 O5 Eu1 90.4(4) . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 C2 119.6(7) . 1_554 ?
C9 C10 C2 121.6(7) . 1_554 ?
C8 N2 C12 119.4(6) . . ?
C8 N2 Eu1 119.1(5) . . ?
C12 N2 Eu1 119.4(5) . . ?
N1 C7 C6 121.5(7) . . ?
N1 C7 C8 115.5(6) . . ?
C6 C7 C8 123.0(7) . . ?
N2 C8 C9 121.2(7) . . ?
N2 C8 C7 116.9(6) . . ?
C9 C8 C7 121.9(7) . . ?
C2 O4 Eu1 95.0(4) . . ?
C17 N3 C13 119.1(7) . . ?
C17 N3 Eu1 117.9(5) . . ?
C13 N3 Eu1 122.4(5) . . ?
C3 N1 C7 118.0(7) . . ?
C3 N1 Eu1 119.3(5) . . ?
C7 N1 Eu1 122.4(5) . . ?
O4 C2 O5 122.1(7) . . ?
O4 C2 C10 118.5(7) . 1_556 ?
O5 C2 C10 119.3(7) . 1_556 ?
O4 C2 Eu1 59.2(4) . . ?
O5 C2 Eu1 63.3(4) . . ?
C10 C2 Eu1 170.0(5) 1_556 . ?
C26 C27 C28 118.9(8) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C24 N5 C28 117.5(7) . . ?
C18 O6 Eu1 92.6(5) . . ?
N5 C28 C27 122.5(8) . . ?
N5 C28 C29 115.6(7) . . ?
C27 C28 C29 121.7(8) . . ?
C27 C26 C25 119.4(7) . . ?
C27 C26 C18 121.2(7) . . ?
C25 C26 C18 119.3(7) . . ?
N6 C23 C22 123.0(9) . . ?
N6 C23 C24 116.2(8) . . ?
C22 C23 C24 120.7(8) . . ?
C29 N4 C31 117.0(8) . . ?
C26 C25 C24 118.5(8) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
N4 C29 C30 122.8(8) . . ?
N4 C29 C28 117.9(7) . . ?
C30 C29 C28 119.3(9) . . ?
C1 O2 Eu1 157.1(8) . . ?
O6 C18 O7 122.3(7) . . ?
O6 C18 C26 119.3(7) . . ?
O7 C18 C26 118.4(7) . . ?
O6 C18 Eu1 61.0(4) . . ?
O7 C18 Eu1 61.3(4) . . ?
C26 C18 Eu1 178.4(6) . . ?
C8 C9 C10 119.5(7) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C5 C6 C7 119.2(8) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
N5 C24 C25 123.1(8) . . ?
N5 C24 C23 115.2(7) . . ?
C25 C24 C23 121.6(8) . . ?
N1 C3 C4 123.2(8) . . ?
N1 C3 H3B 118.4 . . ?
C4 C3 H3B 118.4 . . ?
C5 C4 C3 118.3(8) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 120.9 . . ?
N6 C21 C20 123.4(10) . . ?
N6 C21 H21A 118.3 . . ?
C20 C21 H21A 118.3 . . ?
N4 C31 C32 123.9(10) . . ?
N4 C31 H31A 118.0 . . ?
C32 C31 H31A 118.0 . . ?
N3 C17 C16 123.2(8) . . ?
N3 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 H5B 120.1 . . ?
C6 C5 H5B 120.1 . . ?
C23 N6 C21 116.7(9) . . ?
C13 C14 C15 119.9(9) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C15 C16 C17 118.3(9) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
C16 C15 C14 118.9(9) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C33 C32 C31 118.6(9) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C29 C30 C33 117.8(11) . . ?
C29 C30 H30A 117(8) . . ?
C33 C30 H30A 125(8) . . ?
C19 C22 C23 119.4(10) . . ?
C19 C22 H22B 120.3 . . ?
C23 C22 H22B 120.3 . . ?
C21 C20 C19 119.4(10) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C19 C22 117.9(11) . . ?
C20 C19 H19A 121.1 . . ?
C22 C19 H19A 121.1 . . ?
C32 C33 C30 119.8(11) . . ?
C32 C33 H33A 120.1 . . ?
C30 C33 H33A 120.1 . . ?
O1 C1 O2 128.8(13) . . ?
O1 C1 H1A 117(7) . . ?
O2 C1 H1A 114(7) . . ?

_refine_diff_density_max         1.671
_refine_diff_density_min         -2.186
_refine_diff_density_rms         0.126



