# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_aa-hnsf-20
_database_code_depnum_ccdc_archive 'CCDC 2003094'
loop_
_audit_author_name
_audit_author_address
DLM
;QUST
China
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H14 Eu N6 O7, H2 O'
_chemical_formula_sum            'C21 H15 Eu N6 O8'
_chemical_formula_weight         631.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 O1 Zn1'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9901(8)
_cell_length_b                   10.1477(7)
_cell_length_c                   11.9438(9)
_cell_angle_alpha                64.998(7)
_cell_angle_beta                 76.806(7)
_cell_angle_gamma                82.831(6)
_cell_volume                     1067.85(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1860
_cell_measurement_theta_min      3.5180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8795
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         29.793
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.5594
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0414719000
_diffrn_orient_matrix_UB_12      -0.0114923000
_diffrn_orient_matrix_UB_13      0.0444484000
_diffrn_orient_matrix_UB_21      -0.0593090000
_diffrn_orient_matrix_UB_22      0.0068992000
_diffrn_orient_matrix_UB_23      0.0432299000
_diffrn_orient_matrix_UB_31      -0.0092785000
_diffrn_orient_matrix_UB_32      -0.0759913000
_diffrn_orient_matrix_UB_33      0.0248852000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4472
_reflns_number_total             5152
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.053) H1B(0.053) H8A(0.078) H8B(0.078) H3(0.027) H5(0.042)
 H6(0.048) H7(0.038) H10(0.027) H12(0.029) H13(0.064) H14(0.07) H16(0.022)
 H19(0.048) H20(0.058) H21(0.037)
 Fixed X: H1A(0.1002) H1B(0.1923) H8A(0.359) H8B(0.3782) H3(0.3558) H5(0.4726)
 H6(0.3458) H7(0.3646) H10(-0.0583) H12(-0.1032) H13(0.2283) H14(0.2133) H16(-
 0.3548) H19(-0.2337) H20(-0.232) H21(-0.533)
 Fixed Y: H1A(0.1145) H1B(0.2298) H8A(0.1893) H8B(0.3369) H3(0.3074)
 H5(0.9091) H6(0.9024) H7(0.6501) H10(-0.1366) H12(0.3748) H13(0.326)
 H14(0.5733) H16(-0.1471) H19(0.1416) H20(0.3764) H21(0.4007)
 Fixed Z: H1A(0.7964) H1B(0.7502) H8A(0.585) H8B(0.5438) H3(1.115) H5(0.8125)
 H6(0.53) H7(0.68) H10(1.4065) H12(1.2651) H13(1.4072) H14(1.2508) H16(1.131)
 H19(0.6852) H20(0.5051) H21(0.7664)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.01271(2) 0.25885(2) 0.96685(2) 0.01448(7) Uani 1 1 d . . . . .
O1 O 0.1057(3) 0.2070(3) 0.7785(3) 0.0354(8) Uani 1 1 d . . . . .
H1A H 0.1002 0.1145 0.7964 0.053 Uiso 1 1 d R U . . .
H1B H 0.1923 0.2298 0.7502 0.053 Uiso 1 1 d R U . . .
O2 O 0.2115(3) 0.4001(3) 0.9101(3) 0.0214(6) Uani 1 1 d . . . . .
O3 O -0.1458(3) 0.4059(3) 1.0467(3) 0.0270(7) Uani 1 1 d . . . . .
O4 O -0.1925(3) 0.1970(3) 0.9334(3) 0.0290(8) Uani 1 1 d . . . . .
O5 O 0.1296(3) 0.0334(3) 1.0201(3) 0.0323(8) Uani 1 1 d . . . . .
O6 O -0.0879(3) 0.0879(3) 1.1909(3) 0.0226(6) Uani 1 1 d . . . . .
O7 O 0.0929(3) 0.2115(3) 1.1593(3) 0.0282(7) Uani 1 1 d . . . . .
O8 O 0.3336(4) 0.2641(4) 0.6003(4) 0.0517(10) Uani 1 1 d G . . . .
H8A H 0.3590 0.1893 0.5850 0.078 Uiso 1 1 d G U . . .
H8B H 0.3782 0.3369 0.5438 0.078 Uiso 1 1 d G U . . .
N1 N -0.0347(4) 0.4796(4) 0.7778(4) 0.0262(9) Uani 1 1 d . . . . .
N2 N 0.0503(4) 0.2964(4) 1.3622(3) 0.0243(8) Uani 1 1 d . . . . .
N3 N 0.4301(3) 0.7345(4) 0.7878(4) 0.0222(8) Uani 1 1 d . . . . .
N4 N 0.4080(5) 0.9631(4) 0.6532(4) 0.0431(11) Uani 1 1 d . . . . .
N5 N -0.3990(3) 0.2320(4) 0.7724(3) 0.0198(8) Uani 1 1 d . . . . .
N6 N -0.3936(4) 0.4435(4) 0.6080(4) 0.0385(11) Uani 1 1 d . . . . .
C1 C 0.2321(4) 0.4992(4) 0.9407(4) 0.0178(8) Uani 1 1 d . . . . .
C2 C 0.3741(4) 0.5005(4) 0.9669(4) 0.0182(9) Uani 1 1 d . . . . .
C3 C 0.4134(4) 0.3856(4) 1.0685(4) 0.0222(9) Uani 1 1 d . . . . .
H3 H 0.3558 0.3074 1.1150 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4621(4) 0.6158(4) 0.8968(4) 0.0201(9) Uani 1 1 d . . . . .
C5 C 0.4427(5) 0.8765(5) 0.7606(5) 0.0352(12) Uani 1 1 d . . . . .
H5 H 0.4726 0.9091 0.8125 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3731(5) 0.8721(6) 0.6068(5) 0.0396(13) Uani 1 1 d . . . . .
H6 H 0.3458 0.9024 0.5300 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3842(5) 0.7321(5) 0.6889(5) 0.0314(11) Uani 1 1 d . . . . .
H7 H 0.3646 0.6501 0.6800 0.038 Uiso 1 1 calc R U . . .
C8 C -0.0008(4) 0.1264(4) 1.2316(4) 0.0219(9) Uani 1 1 d . . . . .
C9 C -0.0054(4) 0.0653(4) 1.3703(4) 0.0192(9) Uani 1 1 d . . . . .
C10 C -0.0338(4) -0.0812(4) 1.4435(4) 0.0224(9) Uani 1 1 d . . . . .
H10 H -0.0583 -0.1366 1.4065 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0265(4) 0.1451(4) 1.4314(4) 0.0202(9) Uani 1 1 d . . . . .
C12 C -0.0219(5) 0.3946(4) 1.2796(4) 0.0244(10) Uani 1 1 d . . . . .
H12 H -0.1032 0.3748 1.2651 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1604(6) 0.3655(5) 1.3592(6) 0.0535(18) Uani 1 1 d . . . . .
H13 H 0.2283 0.3260 1.4072 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1509(6) 0.5014(6) 1.2733(6) 0.058(2) Uani 1 1 d . . . . .
H14 H 0.2133 0.5733 1.2508 0.070 Uiso 1 1 calc R U . . .
C15 C -0.2150(4) 0.0686(4) 0.9576(4) 0.0199(9) Uani 1 1 d . . . . .
C16 C -0.4136(4) -0.0866(4) 1.0787(4) 0.0187(9) Uani 1 1 d . . . . .
H16 H -0.3548 -0.1471 1.1310 0.022 Uiso 1 1 calc R U . . .
C17 C -0.3611(4) 0.0329(4) 0.9716(4) 0.0163(8) Uani 1 1 d . . . . .
C18 C -0.4486(4) 0.1174(4) 0.8908(4) 0.0169(8) Uani 1 1 d . . . . .
C19 C -0.2929(5) 0.2213(6) 0.6806(5) 0.0401(13) Uani 1 1 d . . . . .
H19 H -0.2337 0.1416 0.6852 0.048 Uiso 1 1 calc R U . . .
C20 C -0.2932(6) 0.3522(6) 0.5818(5) 0.0485(15) Uani 1 1 d . . . . .
H20 H -0.2320 0.3764 0.5051 0.058 Uiso 1 1 calc R U . . .
C21 C -0.4571(5) 0.3665(5) 0.7235(5) 0.0307(11) Uani 1 1 d . . . . .
H21 H -0.5330 0.4007 0.7664 0.037 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
Eu1 O1 2.475(3) . ?
Eu1 O2 2.395(2) . ?
Eu1 O3 2.359(3) . ?
Eu1 O4 2.379(3) . ?
Eu1 O5 2.334(3) . ?
Eu1 O6 2.542(3) . ?
Eu1 O7 2.443(3) . ?
Eu1 N1 2.508(4) . ?
Eu1 C8 2.843(5) . ?
Eu1 C15 3.210(4) . ?
O1 H1A 0.8759 . ?
O1 H1B 0.8751 . ?
O2 C1 1.258(4) . ?
O3 C1 1.245(5) 2_567 ?
O4 C15 1.249(5) . ?
O5 C15 1.232(5) 2_557 ?
O6 C8 1.260(5) . ?
O7 C8 1.253(5) . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8500 . ?
N1 C12 1.296(5) 2_567 ?
N1 C14 1.388(6) 2_567 ?
N2 C11 1.423(5) . ?
N2 C12 1.342(5) . ?
N2 C13 1.363(6) . ?
N3 C4 1.420(5) . ?
N3 C5 1.352(5) . ?
N3 C7 1.373(6) . ?
N4 C5 1.308(6) . ?
N4 C6 1.372(6) . ?
N5 C18 1.426(5) . ?
N5 C19 1.371(6) . ?
N5 C21 1.350(5) . ?
N6 C20 1.354(7) . ?
N6 C21 1.315(6) . ?
C1 O3 1.245(5) 2_567 ?
C1 C2 1.524(5) . ?
C2 C3 1.376(6) . ?
C2 C4 1.391(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(5) 2_667 ?
C4 C3 1.394(5) 2_667 ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.351(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.494(6) . ?
C9 C10 1.396(5) . ?
C9 C11 1.401(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(6) 2_558 ?
C11 C10 1.370(6) 2_558 ?
C12 N1 1.297(5) 2_567 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.334(7) . ?
C14 N1 1.388(6) 2_567 ?
C14 H14 0.9300 . ?
C15 O5 1.232(5) 2_557 ?
C15 C17 1.503(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(6) . ?
C16 C18 1.381(5) 2_457 ?
C17 C18 1.389(5) . ?
C18 C16 1.381(5) 2_457 ?
C19 H19 0.9300 . ?
C19 C20 1.354(7) . ?
C20 H20 0.9300 . ?
C21 H21 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
O1 Eu1 O6 129.91(10) . . ?
O1 Eu1 N1 72.29(12) . . ?
O1 Eu1 C8 139.68(11) . . ?
O1 Eu1 C15 74.81(10) . . ?
O2 Eu1 O1 87.34(10) . . ?
O2 Eu1 O6 124.18(9) . . ?
O2 Eu1 O7 71.89(10) . . ?
O2 Eu1 N1 77.38(10) . . ?
O2 Eu1 C8 97.93(11) . . ?
O2 Eu1 C15 161.94(11) . . ?
O3 Eu1 O1 144.27(11) . . ?
O3 Eu1 O2 97.49(10) . . ?
O3 Eu1 O4 81.14(10) . . ?
O3 Eu1 O6 75.40(10) . . ?
O3 Eu1 O7 79.50(11) . . ?
O3 Eu1 N1 74.31(12) . . ?
O3 Eu1 C8 74.92(12) . . ?
O3 Eu1 C15 95.54(10) . . ?
O4 Eu1 O1 79.84(11) . . ?
O4 Eu1 O2 154.63(11) . . ?
O4 Eu1 O6 80.24(10) . . ?
O4 Eu1 O7 131.82(11) . . ?
O4 Eu1 N1 77.90(11) . . ?
O4 Eu1 C8 106.03(12) . . ?
O4 Eu1 C15 19.42(10) . . ?
O5 Eu1 O1 68.83(12) . . ?
O5 Eu1 O2 96.19(10) . . ?
O5 Eu1 O3 144.53(12) . . ?
O5 Eu1 O4 99.38(10) . . ?
O5 Eu1 O6 69.83(11) . . ?
O5 Eu1 O7 73.96(11) . . ?
O5 Eu1 N1 140.84(13) . . ?
O5 Eu1 C8 70.87(12) . . ?
O5 Eu1 C15 80.10(10) . . ?
O6 Eu1 C8 26.30(9) . . ?
O6 Eu1 C15 71.36(10) . . ?
O7 Eu1 O1 134.80(11) . . ?
O7 Eu1 O6 52.30(9) . . ?
O7 Eu1 N1 136.17(10) . . ?
O7 Eu1 C8 26.04(10) . . ?
O7 Eu1 C15 123.02(10) . . ?
N1 Eu1 O6 144.86(11) . . ?
N1 Eu1 C8 147.92(12) . . ?
N1 Eu1 C15 94.27(11) . . ?
C8 Eu1 C15 97.50(11) . . ?
Eu1 O1 H1A 110.9 . . ?
Eu1 O1 H1B 110.3 . . ?
H1A O1 H1B 108.2 . . ?
C1 O2 Eu1 130.5(3) . . ?
C1 O3 Eu1 164.9(3) 2_567 . ?
C15 O4 Eu1 121.3(3) . . ?
C15 O5 Eu1 166.5(3) 2_557 . ?
C8 O6 Eu1 90.3(2) . . ?
C8 O7 Eu1 95.1(2) . . ?
H8A O8 H8B 109.5 . . ?
C12 N1 Eu1 131.1(3) 2_567 . ?
C12 N1 C14 104.4(4) 2_567 2_567 ?
C14 N1 Eu1 123.6(3) 2_567 . ?
C12 N2 C11 127.4(3) . . ?
C12 N2 C13 107.0(4) . . ?
C13 N2 C11 125.3(4) . . ?
C5 N3 C4 125.3(4) . . ?
C5 N3 C7 105.9(4) . . ?
C7 N3 C4 128.8(3) . . ?
C5 N4 C6 105.0(4) . . ?
C19 N5 C18 126.3(4) . . ?
C21 N5 C18 126.5(4) . . ?
C21 N5 C19 106.9(4) . . ?
C21 N6 C20 104.5(4) . . ?
O2 C1 C2 116.8(3) . . ?
O3 C1 O2 125.5(3) 2_567 . ?
O3 C1 C2 117.6(3) 2_567 . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C4 118.9(3) . . ?
C4 C2 C1 122.9(4) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(4) . 2_667 ?
C4 C3 H3 119.4 2_667 . ?
C2 C4 N3 121.6(3) . . ?
C2 C4 C3 119.8(4) . 2_667 ?
C3 C4 N3 118.6(3) 2_667 . ?
N3 C5 H5 123.7 . . ?
N4 C5 N3 112.5(4) . . ?
N4 C5 H5 123.7 . . ?
N4 C6 H6 124.9 . . ?
C7 C6 N4 110.1(5) . . ?
C7 C6 H6 124.9 . . ?
N3 C7 H7 126.8 . . ?
C6 C7 N3 106.5(4) . . ?
C6 C7 H7 126.8 . . ?
O6 C8 Eu1 63.4(2) . . ?
O6 C8 C9 119.4(4) . . ?
O7 C8 Eu1 58.8(2) . . ?
O7 C8 O6 122.1(4) . . ?
O7 C8 C9 118.5(4) . . ?
C9 C8 Eu1 176.6(3) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 C11 117.0(4) . . ?
C11 C9 C8 123.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) 2_558 . ?
C11 C10 H10 119.3 2_558 . ?
C9 C11 N2 119.1(4) . . ?
C10 C11 N2 119.4(3) 2_558 . ?
C10 C11 C9 121.5(4) 2_558 . ?
N1 C12 N2 112.3(4) 2_567 . ?
N1 C12 H12 123.8 2_567 . ?
N2 C12 H12 123.8 . . ?
N2 C13 H13 127.0 . . ?
C14 C13 N2 105.9(4) . . ?
C14 C13 H13 127.0 . . ?
N1 C14 H14 124.8 2_567 . ?
C13 C14 N1 110.4(4) . 2_567 ?
C13 C14 H14 124.8 . . ?
O4 C15 Eu1 39.31(18) . . ?
O4 C15 C17 117.1(4) . . ?
O5 C15 Eu1 86.9(2) 2_557 . ?
O5 C15 O4 125.5(4) 2_557 . ?
O5 C15 C17 117.2(3) 2_557 . ?
C17 C15 Eu1 152.6(3) . . ?
C17 C16 H16 119.4 . . ?
C18 C16 H16 119.4 2_457 . ?
C18 C16 C17 121.3(4) 2_457 . ?
C16 C17 C15 116.6(4) . . ?
C16 C17 C18 118.6(3) . . ?
C18 C17 C15 124.6(3) . . ?
C16 C18 N5 118.2(4) 2_457 . ?
C16 C18 C17 120.1(4) 2_457 . ?
C17 C18 N5 121.7(3) . . ?
N5 C19 H19 127.6 . . ?
C20 C19 N5 104.8(5) . . ?
C20 C19 H19 127.6 . . ?
N6 C20 C19 111.8(5) . . ?
N6 C20 H20 124.1 . . ?
C19 C20 H20 124.1 . . ?
N5 C21 H21 124.0 . . ?
N6 C21 N5 112.0(4) . . ?
N6 C21 H21 124.0 . . ?

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 O2 C1 O3 -37.8(6) . . . 2_567 ?
Eu1 O2 C1 C2 140.8(3) . . . . ?
Eu1 O4 C15 O5 -12.6(6) . . . 2_557 ?
Eu1 O4 C15 C17 161.9(3) . . . . ?
Eu1 O6 C8 O7 -4.5(4) . . . . ?
Eu1 O6 C8 C9 177.7(3) . . . . ?
Eu1 O7 C8 O6 4.7(4) . . . . ?
Eu1 O7 C8 C9 -177.5(3) . . . . ?
Eu1 C15 C17 C16 -104.3(6) . . . . ?
Eu1 C15 C17 C18 70.2(8) . . . . ?
O2 C1 C2 C3 -65.2(5) . . . . ?
O2 C1 C2 C4 118.3(4) . . . . ?
O3 C1 C2 C3 113.6(5) 2_567 . . . ?
O3 C1 C2 C4 -62.9(6) 2_567 . . . ?
O4 C15 C17 C16 -129.7(4) . . . . ?
O4 C15 C17 C18 44.8(6) . . . . ?
O5 C15 C17 C16 45.2(6) 2_557 . . . ?
O5 C15 C17 C18 -140.3(4) 2_557 . . . ?
O6 C8 C9 C10 39.9(6) . . . . ?
O6 C8 C9 C11 -144.5(4) . . . . ?
O7 C8 C9 C10 -137.9(4) . . . . ?
O7 C8 C9 C11 37.7(6) . . . . ?
N2 C13 C14 N1 0.6(8) . . . 2_567 ?
N4 C6 C7 N3 -1.4(6) . . . . ?
N5 C19 C20 N6 0.4(6) . . . . ?
C1 C2 C3 C4 -175.6(4) . . . 2_667 ?
C1 C2 C4 N3 -6.2(6) . . . . ?
C1 C2 C4 C3 175.5(4) . . . 2_667 ?
C3 C2 C4 N3 177.3(4) . . . . ?
C3 C2 C4 C3 -1.0(7) . . . 2_667 ?
C4 N3 C5 N4 179.0(4) . . . . ?
C4 N3 C7 C6 -178.0(4) . . . . ?
C4 C2 C3 C4 1.0(7) . . . 2_667 ?
C5 N3 C4 C2 134.5(4) . . . . ?
C5 N3 C4 C3 -47.2(6) . . . 2_667 ?
C5 N3 C7 C6 0.7(5) . . . . ?
C5 N4 C6 C7 1.5(6) . . . . ?
C6 N4 C5 N3 -1.0(6) . . . . ?
C7 N3 C4 C2 -47.0(6) . . . . ?
C7 N3 C4 C3 131.3(4) . . . 2_667 ?
C7 N3 C5 N4 0.2(6) . . . . ?
C8 C9 C10 C11 173.9(4) . . . 2_558 ?
C8 C9 C11 N2 7.1(6) . . . . ?
C8 C9 C11 C10 -173.7(4) . . . 2_558 ?
C10 C9 C11 N2 -177.2(4) . . . . ?
C10 C9 C11 C10 2.0(7) . . . 2_558 ?
C11 N2 C12 N1 -173.0(4) . . . 2_567 ?
C11 N2 C13 C14 173.3(5) . . . . ?
C11 C9 C10 C11 -2.0(7) . . . 2_558 ?
C12 N2 C11 C9 42.9(7) . . . . ?
C12 N2 C11 C10 -136.3(5) . . . 2_558 ?
C12 N2 C13 C14 -1.1(7) . . . . ?
C13 N2 C11 C9 -130.2(5) . . . . ?
C13 N2 C11 C10 50.5(7) . . . 2_558 ?
C13 N2 C12 N1 1.2(6) . . . 2_567 ?
C15 C17 C18 N5 12.5(6) . . . . ?
C15 C17 C18 C16 -170.9(4) . . . 2_457 ?
C16 C17 C18 N5 -173.1(4) . . . . ?
C16 C17 C18 C16 3.6(7) . . . 2_457 ?
C18 N5 C19 C20 173.7(4) . . . . ?
C18 N5 C21 N6 -174.5(4) . . . . ?
C18 C16 C17 C15 171.3(4) 2_457 . . . ?
C18 C16 C17 C18 -3.6(7) 2_457 . . . ?
C19 N5 C18 C16 -124.3(5) . . . 2_457 ?
C19 N5 C18 C17 52.4(6) . . . . ?
C19 N5 C21 N6 -1.5(5) . . . . ?
C20 N6 C21 N5 1.6(5) . . . . ?
C21 N5 C18 C16 47.5(6) . . . 2_457 ?
C21 N5 C18 C17 -135.8(4) . . . . ?
C21 N5 C19 C20 0.6(5) . . . . ?
C21 N6 C20 C19 -1.2(6) . . . . ?

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

data_ab-hnsf-09
_database_code_depnum_ccdc_archive 'CCDC 2003095'
loop_
_audit_author_name
_audit_author_address
DLM
;QUST
China
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H10 N4 O7 Tb'
_chemical_formula_sum            'C15 H10 N4 O7 Tb'
_chemical_formula_weight         517.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 O1 Zn1'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2132(5)
_cell_length_b                   9.9550(7)
_cell_length_c                   11.4034(6)
_cell_angle_alpha                101.681(5)
_cell_angle_beta                 102.242(5)
_cell_angle_gamma                107.250(6)
_cell_volume                     834.27(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1930
_cell_measurement_theta_min      2.8260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5814
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.5627
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0438338000
_diffrn_orient_matrix_UB_12      -0.0110332000
_diffrn_orient_matrix_UB_13      -0.0637309000
_diffrn_orient_matrix_UB_21      0.0058962000
_diffrn_orient_matrix_UB_22      -0.0707624000
_diffrn_orient_matrix_UB_23      -0.0153389000
_diffrn_orient_matrix_UB_31      -0.0835298000
_diffrn_orient_matrix_UB_32      -0.0304385000
_diffrn_orient_matrix_UB_33      0.0105078000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2665
_reflns_number_total             2945
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0347P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O6(H6A)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.11670(3) 0.48653(3) 0.27251(2) 0.01799(11) Uani 1 1 d . . . . .
O1 O 0.0958(6) 0.3847(5) 0.0589(3) 0.0350(10) Uani 1 1 d . . . . .
O2 O -0.1361(5) 0.3010(5) 0.2414(4) 0.0400(12) Uani 1 1 d . . . . .
O3 O -0.0059(6) 0.6072(5) 0.1369(3) 0.0424(12) Uani 1 1 d . . . . .
O4 O -0.0544(5) 0.6109(4) 0.3754(3) 0.0262(9) Uani 1 1 d . . . . .
O5 O 0.2099(5) 0.7488(4) 0.3767(4) 0.0265(9) Uani 1 1 d . . . . .
O6 O 0.2515(6) 0.5189(5) 0.4872(4) 0.0307(10) Uani 1 1 d . . . . .
H6A H 0.1808 0.4583 0.5156 0.046 Uiso 1 1 d R U . . .
H6B H 0.280(8) 0.593(6) 0.531(5) 0.017(18) Uiso 1 1 d . . . . .
O7 O -0.3444(6) 0.2220(5) 0.3311(4) 0.0422(12) Uani 1 1 d . . . . .
N1 N 0.2153(6) 0.2651(5) 0.2552(4) 0.0281(11) Uani 1 1 d . . . . .
N2 N 0.4257(6) 0.6059(5) 0.2636(4) 0.0272(12) Uani 1 1 d . . . . .
N3 N 0.3150(6) 0.1053(5) 0.1561(4) 0.0245(11) Uani 1 1 d . . . . .
N4 N 0.7024(6) 0.7654(5) 0.3334(4) 0.0234(11) Uani 1 1 d . . . . .
C1 C -0.2878(7) 0.2200(6) 0.2408(5) 0.0241(13) Uani 1 1 d . . . . .
C2 C 0.0614(7) 0.7342(6) 0.3964(5) 0.0217(13) Uani 1 1 d . . . . .
C3 C 0.5518(8) 0.7008(6) 0.3615(5) 0.0304(15) Uani 1 1 d . . . . .
H3 H 0.5391 0.7215 0.4416 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4998(8) 0.6085(7) 0.1656(6) 0.0375(16) Uani 1 1 d . . . . .
H4 H 0.4416 0.5518 0.0832 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6707(8) 0.7061(7) 0.2072(6) 0.0369(16) Uani 1 1 d . . . . .
H5 H 0.7493 0.7279 0.1601 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8560(7) 0.8822(6) 0.4176(5) 0.0234(13) Uani 1 1 d . . . . .
C7 C 0.8337(7) 1.0093(6) 0.4732(5) 0.0236(13) Uani 1 1 d . . . . .
H7 H 0.7200 1.0141 0.4561 0.028 Uiso 1 1 calc R U . . .
C8 C 0.9753(7) 1.1298(6) 0.5534(5) 0.0212(12) Uani 1 1 d . . . . .
C9 C 0.1305(9) 0.1273(7) 0.2634(6) 0.0379(16) Uani 1 1 d . . . . .
H9 H 0.0443 0.1051 0.3049 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3241(8) 0.2444(7) 0.1893(5) 0.0302(14) Uani 1 1 d . . . . .
H10 H 0.3999 0.3194 0.1681 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1893(9) 0.0291(7) 0.2030(6) 0.0425(18) Uani 1 1 d . . . . .
H11 H 0.1517 -0.0710 0.1950 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4126(7) 0.0496(6) 0.0802(5) 0.0226(13) Uani 1 1 d . . . . .
C13 C 0.3174(7) -0.0570(6) -0.0313(5) 0.0267(13) Uani 1 1 d . . . . .
H13 H 0.1936 -0.0945 -0.0523 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4023(7) -0.1095(6) -0.1131(5) 0.0232(13) Uani 1 1 d . . . . .
C15 C 0.0290(8) 0.4350(6) -0.0223(5) 0.0250(13) Uani 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 O1 2.390(4) . ?
Tb1 O2 2.235(4) . ?
Tb1 O3 2.379(4) . ?
Tb1 O4 2.455(4) . ?
Tb1 O5 2.447(4) . ?
Tb1 O6 2.375(4) . ?
Tb1 N1 2.550(5) . ?
Tb1 N2 2.497(4) . ?
Tb1 C2 2.794(5) . ?
O1 C15 1.243(7) . ?
O2 C1 1.265(7) . ?
O3 C15 1.244(6) 2_565 ?
O4 C2 1.249(6) . ?
O5 C2 1.259(6) . ?
O6 H6A 0.8709 . ?
O6 H6B 0.74(6) . ?
O7 C1 1.216(7) . ?
N1 C9 1.374(8) . ?
N1 C10 1.318(7) . ?
N2 C3 1.309(7) . ?
N2 C4 1.383(7) . ?
N3 C10 1.335(7) . ?
N3 C11 1.365(7) . ?
N3 C12 1.436(6) . ?
N4 C3 1.352(7) . ?
N4 C5 1.376(7) . ?
N4 C6 1.424(7) . ?
C1 C14 1.540(7) 2 ?
C2 C8 1.501(7) 2_676 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.364(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(8) . ?
C6 C8 1.401(8) 2_776 ?
C7 H7 0.9300 . ?
C7 C8 1.380(7) . ?
C8 C2 1.501(7) 2_676 ?
C8 C6 1.401(8) 2_776 ?
C9 H9 0.9300 . ?
C9 C11 1.346(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.377(7) . ?
C12 C14 1.392(8) 2_655 ?
C13 H13 0.9300 . ?
C13 C14 1.387(7) . ?
C14 C1 1.540(7) 2 ?
C14 C12 1.392(8) 2_655 ?
C15 O3 1.244(6) 2_565 ?
C15 C15 1.536(11) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O4 133.82(14) . . ?
O1 Tb1 O5 124.82(14) . . ?
O1 Tb1 N1 70.93(15) . . ?
O1 Tb1 N2 77.40(15) . . ?
O1 Tb1 C2 132.97(15) . . ?
O2 Tb1 O1 86.72(15) . . ?
O2 Tb1 O3 96.92(18) . . ?
O2 Tb1 O4 77.93(14) . . ?
O2 Tb1 O5 131.07(14) . . ?
O2 Tb1 O6 99.30(16) . . ?
O2 Tb1 N1 76.95(16) . . ?
O2 Tb1 N2 156.40(16) . . ?
O2 Tb1 C2 104.35(16) . . ?
O3 Tb1 O1 67.47(14) . . ?
O3 Tb1 O4 71.51(13) . . ?
O3 Tb1 O5 69.16(14) . . ?
O3 Tb1 N1 138.23(14) . . ?
O3 Tb1 N2 93.02(17) . . ?
O3 Tb1 C2 65.89(14) . . ?
O4 Tb1 N1 143.03(14) . . ?
O4 Tb1 N2 125.62(14) . . ?
O4 Tb1 C2 26.54(13) . . ?
O5 Tb1 O4 53.15(12) . . ?
O5 Tb1 N1 143.77(14) . . ?
O5 Tb1 N2 72.51(14) . . ?
O5 Tb1 C2 26.75(14) . . ?
O6 Tb1 O1 147.90(16) . . ?
O6 Tb1 O3 141.47(15) . . ?
O6 Tb1 O4 78.06(14) . . ?
O6 Tb1 O5 73.83(15) . . ?
O6 Tb1 N1 79.73(16) . . ?
O6 Tb1 N2 85.78(15) . . ?
O6 Tb1 C2 76.28(16) . . ?
N1 Tb1 C2 155.87(16) . . ?
N2 Tb1 N1 81.37(16) . . ?
N2 Tb1 C2 99.25(15) . . ?
C15 O1 Tb1 119.0(4) . . ?
C1 O2 Tb1 165.9(4) . . ?
C15 O3 Tb1 120.3(4) 2_565 . ?
C2 O4 Tb1 92.1(3) . . ?
C2 O5 Tb1 92.2(3) . . ?
Tb1 O6 H6A 110.2 . . ?
Tb1 O6 H6B 118(5) . . ?
H6A O6 H6B 107.4 . . ?
C9 N1 Tb1 130.1(4) . . ?
C10 N1 Tb1 122.0(4) . . ?
C10 N1 C9 103.5(5) . . ?
C3 N2 Tb1 122.0(4) . . ?
C3 N2 C4 104.8(5) . . ?
C4 N2 Tb1 132.7(4) . . ?
C10 N3 C11 106.0(5) . . ?
C10 N3 C12 125.7(5) . . ?
C11 N3 C12 128.2(5) . . ?
C3 N4 C5 106.7(5) . . ?
C3 N4 C6 125.5(4) . . ?
C5 N4 C6 127.6(4) . . ?
O2 C1 C14 114.7(5) . 2 ?
O7 C1 O2 125.4(5) . . ?
O7 C1 C14 119.9(5) . 2 ?
O4 C2 Tb1 61.4(3) . . ?
O4 C2 O5 121.9(5) . . ?
O4 C2 C8 119.8(5) . 2_676 ?
O5 C2 Tb1 61.0(3) . . ?
O5 C2 C8 118.2(5) . 2_676 ?
C8 C2 Tb1 172.6(4) 2_676 . ?
N2 C3 N4 112.6(5) . . ?
N2 C3 H3 123.7 . . ?
N4 C3 H3 123.7 . . ?
N2 C4 H4 124.9 . . ?
C5 C4 N2 110.2(5) . . ?
C5 C4 H4 124.9 . . ?
N4 C5 H5 127.2 . . ?
C4 C5 N4 105.7(5) . . ?
C4 C5 H5 127.2 . . ?
C7 C6 N4 117.6(5) . . ?
C7 C6 C8 120.0(5) . 2_776 ?
C8 C6 N4 122.4(5) 2_776 . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C8 C2 124.1(5) 2_776 2_676 ?
C7 C8 C2 117.8(5) . 2_676 ?
C7 C8 C6 118.1(5) . 2_776 ?
N1 C9 H9 124.7 . . ?
C11 C9 N1 110.6(5) . . ?
C11 C9 H9 124.7 . . ?
N1 C10 N3 113.4(5) . . ?
N1 C10 H10 123.3 . . ?
N3 C10 H10 123.3 . . ?
N3 C11 H11 126.8 . . ?
C9 C11 N3 106.5(6) . . ?
C9 C11 H11 126.8 . . ?
C13 C12 N3 118.1(5) . . ?
C13 C12 C14 120.6(5) . 2_655 ?
C14 C12 N3 121.1(5) 2_655 . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C14 C1 123.0(5) 2_655 2 ?
C13 C14 C1 118.7(5) . 2 ?
C13 C14 C12 118.1(5) . 2_655 ?
O1 C15 O3 126.9(5) . 2_565 ?
O1 C15 C15 117.3(6) . 2_565 ?
O3 C15 C15 115.8(6) 2_565 2_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C15 O3 -178.7(5) . . . 2_565 ?
Tb1 O1 C15 C15 2.4(8) . . . 2_565 ?
Tb1 O2 C1 O7 -42(2) . . . . ?
Tb1 O2 C1 C14 139.6(16) . . . 2 ?
Tb1 O4 C2 O5 -8.3(5) . . . . ?
Tb1 O4 C2 C8 171.6(4) . . . 2_676 ?
Tb1 O5 C2 O4 8.4(5) . . . . ?
Tb1 O5 C2 C8 -171.6(4) . . . 2_676 ?
Tb1 N1 C9 C11 156.1(5) . . . . ?
Tb1 N1 C10 N3 -158.9(4) . . . . ?
Tb1 N2 C3 N4 -172.5(4) . . . . ?
Tb1 N2 C4 C5 171.7(5) . . . . ?
N1 C9 C11 N3 0.4(8) . . . . ?
N2 C4 C5 N4 -0.2(8) . . . . ?
N3 C12 C13 C14 176.0(5) . . . . ?
N4 C6 C7 C8 -178.2(5) . . . . ?
C3 N2 C4 C5 -0.1(8) . . . . ?
C3 N4 C5 C4 0.5(7) . . . . ?
C3 N4 C6 C7 -57.3(8) . . . . ?
C3 N4 C6 C8 121.4(6) . . . 2_776 ?
C4 N2 C3 N4 0.4(7) . . . . ?
C5 N4 C3 N2 -0.5(7) . . . . ?
C5 N4 C6 C7 116.1(7) . . . . ?
C5 N4 C6 C8 -65.2(8) . . . 2_776 ?
C6 N4 C3 N2 174.0(5) . . . . ?
C6 N4 C5 C4 -173.9(6) . . . . ?
C6 C7 C8 C2 176.7(5) . . . 2_676 ?
C6 C7 C8 C6 -3.0(9) . . . 2_776 ?
C8 C6 C7 C8 3.1(9) 2_776 . . . ?
C9 N1 C10 N3 -0.3(7) . . . . ?
C10 N1 C9 C11 -0.1(8) . . . . ?
C10 N3 C11 C9 -0.6(8) . . . . ?
C10 N3 C12 C13 -119.1(6) . . . . ?
C10 N3 C12 C14 55.9(8) . . . 2_655 ?
C11 N3 C10 N1 0.6(7) . . . . ?
C11 N3 C12 C13 57.1(9) . . . . ?
C11 N3 C12 C14 -128.0(7) . . . 2_655 ?
C12 N3 C10 N1 177.4(5) . . . . ?
C12 N3 C11 C9 -177.3(6) . . . . ?
C12 C13 C14 C1 -175.3(5) . . . 2 ?
C12 C13 C14 C12 -1.0(10) . . . 2_655 ?
C14 C12 C13 C14 1.0(10) 2_655 . . . ?


