# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2210636'
loop_
_audit_author_name
_audit_author_address
'Qingxia Yao'
;Liaocheng University
China
;
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H30 N3 O8 Yb'
_chemical_formula_weight         745.62

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8416(3)
_cell_length_b                   12.9176(5)
_cell_length_c                   14.0990(6)
_cell_angle_alpha                112.907(4)
_cell_angle_beta                 93.312(3)
_cell_angle_gamma                107.248(3)
_cell_volume                     1388.86(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    10430
_cell_measurement_theta_min      2.4990
_cell_measurement_theta_max      30.7220

_exptl_crystal_description       rod-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.426
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.88892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.886
_oxdiff_exptl_absorpt_empirical_full_max 1.141
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18695
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.460
_diffrn_reflns_theta_max         30.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18695
_reflns_number_gt                17032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18695
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_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
Yb1 Yb 0.25020(2) 0.05572(2) 0.49432(2) 0.01060(6) Uani 1 1 d . . . . .
O1 O 0.5662(4) -0.0220(3) 0.6061(3) 0.0159(7) Uani 1 1 d . . . . .
O2 O 0.4511(4) 0.1158(3) 0.6315(3) 0.0171(7) Uani 1 1 d . . . . .
O3 O 0.8744(4) 0.8407(3) 1.3942(3) 0.0191(7) Uani 1 1 d . . . . .
O4 O 1.1238(4) 0.8661(3) 1.3625(3) 0.0154(7) Uani 1 1 d . . . . .
O5 O 1.0898(4) 0.0875(3) 1.3845(3) 0.0169(7) Uani 1 1 d . . . . .
O6 O 0.8434(4) 0.0652(3) 1.4230(3) 0.0175(7) Uani 1 1 d . . . . .
O7 O 0.4025(4) 0.2460(3) 0.5145(3) 0.0221(8) Uani 1 1 d . . . . .
N1 N 0.8109(5) 0.3007(3) 1.1018(3) 0.0174(9) Uani 1 1 d . . . . .
N2 N 0.5885(5) 0.3656(4) 0.4629(4) 0.0237(10) Uani 1 1 d . . . . .
C1 C 0.7388(6) 0.2415(4) 0.9960(4) 0.0135(9) Uani 1 1 d . . . . .
C2 C 0.6652(6) 0.2964(4) 0.9486(4) 0.0157(9) Uani 1 1 d . . . . .
H2 H 0.6619 0.3721 0.9889 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5973(5) 0.2391(4) 0.8425(4) 0.0136(9) Uani 1 1 d . . . . .
H3 H 0.5472 0.2762 0.8126 0.016 Uiso 1 1 calc R U . . .
C4 C 0.6031(5) 0.1267(4) 0.7799(4) 0.0141(9) Uani 1 1 d . . . . .
C5 C 0.6742(6) 0.0711(4) 0.8265(4) 0.0180(10) Uani 1 1 d . . . . .
H5 H 0.6785 -0.0040 0.7856 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7389(6) 0.1264(4) 0.9333(4) 0.0185(10) Uani 1 1 d . . . . .
H6 H 0.7827 0.0867 0.9636 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5362(5) 0.0699(4) 0.6645(3) 0.0134(9) Uani 1 1 d . . . . .
C8 C 0.8460(6) 0.4274(4) 1.1592(4) 0.0146(9) Uani 1 1 d . . . . .
C9 C 0.9726(6) 0.5079(4) 1.1425(4) 0.0164(10) Uani 1 1 d . . . . .
H9 H 1.0288 0.4801 1.0900 0.020 Uiso 1 1 calc R U . . .
C10 C 1.0155(6) 0.6303(4) 1.2043(4) 0.0152(9) Uani 1 1 d . . . . .
H10 H 1.1028 0.6841 1.1946 0.018 Uiso 1 1 calc R U . . .
C11 C 0.9283(5) 0.6722(4) 1.2804(4) 0.0135(9) Uani 1 1 d . . . . .
C12 C 0.7979(6) 0.5911(4) 1.2939(4) 0.0169(10) Uani 1 1 d . . . . .
H12 H 0.7368 0.6188 1.3430 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7584(6) 0.4688(4) 1.2342(4) 0.0177(10) Uani 1 1 d . . . . .
H13 H 0.6727 0.4147 1.2448 0.021 Uiso 1 1 calc R U . . .
C14 C 0.9790(6) 0.8038(4) 1.3510(4) 0.0145(9) Uani 1 1 d . . . . .
C15 C 0.8414(6) 0.2397(4) 1.1628(4) 0.0150(9) Uani 1 1 d . . . . .
C16 C 0.9970(6) 0.2432(5) 1.1879(4) 0.0197(10) Uani 1 1 d . . . . .
H16 H 1.0787 0.2790 1.1602 0.024 Uiso 1 1 calc R U . . .
C17 C 1.0323(6) 0.1939(5) 1.2543(4) 0.0207(11) Uani 1 1 d . . . . .
H17 H 1.1366 0.1948 1.2691 0.025 Uiso 1 1 calc R U . . .
C18 C 0.9129(6) 0.1434(4) 1.2984(4) 0.0142(9) Uani 1 1 d . . . . .
C19 C 0.7549(6) 0.1380(4) 1.2721(4) 0.0189(10) Uani 1 1 d . . . . .
H19 H 0.6739 0.1040 1.3014 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7183(6) 0.1833(4) 1.2024(4) 0.0194(10) Uani 1 1 d . . . . .
H20 H 0.6122 0.1761 1.1823 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9514(6) 0.0945(4) 1.3747(4) 0.0150(9) Uani 1 1 d . . . . .
C22 C 0.5454(6) 0.3008(4) 0.5167(4) 0.0189(10) Uani 1 1 d . . . . .
C23 C 0.6957(7) 0.3081(6) 0.5779(5) 0.0355(15) Uani 1 1 d . . . . .
H23A H 0.7114 0.2314 0.5504 0.043 Uiso 1 1 calc R U . . .
H23B H 0.6893 0.3316 0.6514 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8320(7) 0.4016(7) 0.5651(6) 0.050(2) Uani 1 1 d . . . . .
H24A H 0.9213 0.3733 0.5479 0.059 Uiso 1 1 calc R U . . .
H24B H 0.8704 0.4752 0.6293 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7616(6) 0.4222(5) 0.4761(5) 0.0282(12) Uani 1 1 d . . . . .
H25A H 0.7903 0.5071 0.4944 0.034 Uiso 1 1 calc R U . . .
H25B H 0.7994 0.3851 0.4124 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4716(7) 0.3707(6) 0.3887(5) 0.0374(15) Uani 1 1 d . . . . .
H26A H 0.4690 0.3156 0.3187 0.056 Uiso 1 1 calc R U . . .
H26B H 0.5026 0.4505 0.3931 0.056 Uiso 1 1 calc R U . . .
H26C H 0.3664 0.3493 0.4055 0.056 Uiso 1 1 calc R U . . .
O8 O 0.3788(5) 0.2238(4) 0.1309(3) 0.0390(11) Uani 1 1 d . . . . .
N3 N 0.3062(5) 0.3203(4) 0.0407(4) 0.0264(10) Uani 1 1 d . . . . .
C27 C 0.3161(6) 0.2233(5) 0.0506(4) 0.0245(12) Uani 1 1 d . . . . .
C28 C 0.2349(10) 0.1159(6) -0.0511(5) 0.0482(19) Uani 1 1 d . . . . .
H28A H 0.1428 0.0603 -0.0413 0.058 Uiso 1 1 calc R U . . .
H28B H 0.3095 0.0750 -0.0785 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1804(8) 0.1622(6) -0.1260(5) 0.0373(15) Uani 1 1 d . . . . .
H29A H 0.2362 0.1470 -0.1845 0.045 Uiso 1 1 calc R U . . .
H29B H 0.0650 0.1237 -0.1532 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2229(9) 0.2955(6) -0.0617(5) 0.0457(18) Uani 1 1 d . . . . .
H30A H 0.2924 0.3405 -0.0936 0.055 Uiso 1 1 calc R U . . .
H30B H 0.1261 0.3165 -0.0559 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3723(8) 0.4407(5) 0.1241(6) 0.0408(16) Uani 1 1 d . . . . .
H31A H 0.4006 0.4370 0.1892 0.061 Uiso 1 1 calc R U . . .
H31B H 0.2932 0.4790 0.1301 0.061 Uiso 1 1 calc R U . . .
H31C H 0.4669 0.4857 0.1083 0.061 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
Yb1 O3 2.216(3) 2_667 ?
Yb1 O1 2.244(3) 2_656 ?
Yb1 O2 2.262(3) . ?
Yb1 O5 2.272(3) 1_454 ?
Yb1 O6 2.290(3) 2_657 ?
Yb1 O4 2.301(3) 1_444 ?
Yb1 O7 2.321(3) . ?
Yb1 C14 3.181(5) 1_444 ?
Yb1 Yb1 4.2612(4) 2_556 ?
O1 C7 1.268(6) . ?
O1 Yb1 2.244(3) 2_656 ?
O2 C7 1.254(6) . ?
O3 C14 1.247(6) . ?
O3 Yb1 2.216(3) 2_667 ?
O4 C14 1.256(6) . ?
O4 Yb1 2.301(3) 1_666 ?
O5 C21 1.257(6) . ?
O5 Yb1 2.272(3) 1_656 ?
O6 C21 1.257(6) . ?
O6 Yb1 2.290(3) 2_657 ?
O7 C22 1.244(6) . ?
N1 C1 1.389(6) . ?
N1 C15 1.435(6) . ?
N1 C8 1.439(6) . ?
N2 C22 1.327(7) . ?
N2 C25 1.453(6) . ?
N2 C26 1.461(7) . ?
C1 C2 1.402(6) . ?
C1 C6 1.404(6) . ?
C2 C3 1.385(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 C7 1.496(6) . ?
C5 C6 1.388(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C13 1.379(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(6) . ?
C11 C14 1.503(6) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 Yb1 3.181(5) 1_666 ?
C15 C16 1.384(7) . ?
C15 C20 1.394(7) . ?
C16 C17 1.388(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(6) . ?
C18 C21 1.513(6) . ?
C19 C20 1.392(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.499(7) . ?
C23 C24 1.508(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.517(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O8 C27 1.229(6) . ?
N3 C27 1.341(7) . ?
N3 C31 1.450(7) . ?
N3 C30 1.452(8) . ?
C27 C28 1.495(8) . ?
C28 C29 1.520(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.513(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
O3 Yb1 O1 158.18(14) 2_667 2_656 ?
O3 Yb1 O2 88.26(13) 2_667 . ?
O1 Yb1 O2 85.70(13) 2_656 . ?
O3 Yb1 O5 79.01(12) 2_667 1_454 ?
O1 Yb1 O5 97.63(12) 2_656 1_454 ?
O2 Yb1 O5 153.75(13) . 1_454 ?
O3 Yb1 O6 78.98(13) 2_667 2_657 ?
O1 Yb1 O6 119.22(12) 2_656 2_657 ?
O2 Yb1 O6 74.52(13) . 2_657 ?
O5 Yb1 O6 124.32(12) 1_454 2_657 ?
O3 Yb1 O4 124.31(13) 2_667 1_444 ?
O1 Yb1 O4 75.00(12) 2_656 1_444 ?
O2 Yb1 O4 128.12(12) . 1_444 ?
O5 Yb1 O4 77.49(12) 1_454 1_444 ?
O6 Yb1 O4 74.22(13) 2_657 1_444 ?
O3 Yb1 O7 81.43(13) 2_667 . ?
O1 Yb1 O7 76.80(12) 2_656 . ?
O2 Yb1 O7 77.59(13) . . ?
O5 Yb1 O7 77.87(12) 1_454 . ?
O6 Yb1 O7 146.16(13) 2_657 . ?
O4 Yb1 O7 139.32(13) 1_444 . ?
O3 Yb1 C14 105.38(13) 2_667 1_444 ?
O1 Yb1 C14 94.01(12) 2_656 1_444 ?
O2 Yb1 C14 132.84(12) . 1_444 ?
O5 Yb1 C14 73.12(12) 1_454 1_444 ?
O6 Yb1 C14 64.68(12) 2_657 1_444 ?
O4 Yb1 C14 19.06(12) 1_444 1_444 ?
O7 Yb1 C14 148.09(12) . 1_444 ?
O3 Yb1 Yb1 52.93(9) 2_667 2_556 ?
O1 Yb1 Yb1 144.71(8) 2_656 2_556 ?
O2 Yb1 Yb1 123.89(9) . 2_556 ?
O5 Yb1 Yb1 64.99(9) 1_454 2_556 ?
O6 Yb1 Yb1 60.87(8) 2_657 2_556 ?
O4 Yb1 Yb1 71.39(8) 1_444 2_556 ?
O7 Yb1 Yb1 124.38(8) . 2_556 ?
C14 Yb1 Yb1 52.49(9) 1_444 2_556 ?
C7 O1 Yb1 135.3(3) . 2_656 ?
C7 O2 Yb1 137.4(3) . . ?
C14 O3 Yb1 163.6(3) . 2_667 ?
C14 O4 Yb1 124.2(3) . 1_666 ?
C21 O5 Yb1 138.2(3) . 1_656 ?
C21 O6 Yb1 143.8(3) . 2_657 ?
C22 O7 Yb1 137.1(3) . . ?
C1 N1 C15 123.1(4) . . ?
C1 N1 C8 121.0(4) . . ?
C15 N1 C8 115.7(4) . . ?
C22 N2 C25 114.8(4) . . ?
C22 N2 C26 122.5(5) . . ?
C25 N2 C26 122.4(4) . . ?
N1 C1 C2 120.5(4) . . ?
N1 C1 C6 121.4(4) . . ?
C2 C1 C6 118.1(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 C7 121.6(4) . . ?
C3 C4 C7 119.6(4) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O2 C7 O1 123.8(4) . . ?
O2 C7 C4 117.4(4) . . ?
O1 C7 C4 118.8(4) . . ?
C13 C8 C9 120.1(4) . . ?
C13 C8 N1 120.0(4) . . ?
C9 C8 N1 119.9(4) . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 C14 120.1(4) . . ?
C10 C11 C14 120.4(4) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.1(5) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O3 C14 O4 125.9(5) . . ?
O3 C14 C11 117.1(4) . . ?
O4 C14 C11 117.0(4) . . ?
O3 C14 Yb1 90.1(3) . 1_666 ?
O4 C14 Yb1 36.7(2) . 1_666 ?
C11 C14 Yb1 151.2(3) . 1_666 ?
C16 C15 C20 119.6(4) . . ?
C16 C15 N1 119.5(5) . . ?
C20 C15 N1 120.8(4) . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 C21 120.8(4) . . ?
C19 C18 C21 119.8(4) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
O5 C21 O6 125.8(4) . . ?
O5 C21 C18 116.7(4) . . ?
O6 C21 C18 117.5(4) . . ?
O7 C22 N2 123.4(5) . . ?
O7 C22 C23 128.3(5) . . ?
N2 C22 C23 108.3(4) . . ?
C22 C23 C24 105.5(5) . . ?
C22 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 C25 105.6(5) . . ?
C23 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
N2 C25 C24 103.7(5) . . ?
N2 C25 H25A 111.0 . . ?
C24 C25 H25A 111.0 . . ?
N2 C25 H25B 111.0 . . ?
C24 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N3 C31 123.7(5) . . ?
C27 N3 C30 114.4(5) . . ?
C31 N3 C30 121.9(5) . . ?
O8 C27 N3 125.0(6) . . ?
O8 C27 C28 126.5(6) . . ?
N3 C27 C28 108.4(5) . . ?
C27 C28 C29 106.3(5) . . ?
C27 C28 H28A 110.5 . . ?
C29 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 C28 105.6(5) . . ?
C30 C29 H29A 110.6 . . ?
C28 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.8 . . ?
N3 C30 C29 105.2(5) . . ?
N3 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
N3 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
C15 N1 C1 C2 159.4(5) . . . . ?
C8 N1 C1 C2 -14.8(7) . . . . ?
C15 N1 C1 C6 -21.3(8) . . . . ?
C8 N1 C1 C6 164.6(5) . . . . ?
N1 C1 C2 C3 178.1(5) . . . . ?
C6 C1 C2 C3 -1.2(7) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C2 C3 C4 C7 -176.9(4) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C7 C4 C5 C6 178.6(5) . . . . ?
C4 C5 C6 C1 -2.2(8) . . . . ?
N1 C1 C6 C5 -176.5(5) . . . . ?
C2 C1 C6 C5 2.9(8) . . . . ?
Yb1 O2 C7 O1 25.3(7) . . . . ?
Yb1 O2 C7 C4 -153.7(3) . . . . ?
Yb1 O1 C7 O2 85.1(6) 2_656 . . . ?
Yb1 O1 C7 C4 -95.9(5) 2_656 . . . ?
C5 C4 C7 O2 168.5(5) . . . . ?
C3 C4 C7 O2 -12.7(7) . . . . ?
C5 C4 C7 O1 -10.5(7) . . . . ?
C3 C4 C7 O1 168.3(4) . . . . ?
C1 N1 C8 C13 109.5(5) . . . . ?
C15 N1 C8 C13 -65.0(6) . . . . ?
C1 N1 C8 C9 -73.4(6) . . . . ?
C15 N1 C8 C9 112.1(5) . . . . ?
C13 C8 C9 C10 2.6(7) . . . . ?
N1 C8 C9 C10 -174.5(4) . . . . ?
C8 C9 C10 C11 -2.2(7) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C9 C10 C11 C14 176.9(4) . . . . ?
C10 C11 C12 C13 2.2(7) . . . . ?
C14 C11 C12 C13 -175.0(4) . . . . ?
C9 C8 C13 C12 -0.7(7) . . . . ?
N1 C8 C13 C12 176.4(4) . . . . ?
C11 C12 C13 C8 -1.7(7) . . . . ?
Yb1 O3 C14 O4 -27.9(15) 2_667 . . . ?
Yb1 O3 C14 C11 150.8(10) 2_667 . . . ?
Yb1 O3 C14 Yb1 -19.3(12) 2_667 . . 1_666 ?
Yb1 O4 C14 O3 14.5(7) 1_666 . . . ?
Yb1 O4 C14 C11 -164.1(3) 1_666 . . . ?
C12 C11 C14 O3 -24.0(7) . . . . ?
C10 C11 C14 O3 158.9(4) . . . . ?
C12 C11 C14 O4 154.8(4) . . . . ?
C10 C11 C14 O4 -22.4(6) . . . . ?
C12 C11 C14 Yb1 134.9(5) . . . 1_666 ?
C10 C11 C14 Yb1 -42.2(9) . . . 1_666 ?
C1 N1 C15 C16 104.1(6) . . . . ?
C8 N1 C15 C16 -81.5(6) . . . . ?
C1 N1 C15 C20 -80.0(6) . . . . ?
C8 N1 C15 C20 94.5(6) . . . . ?
C20 C15 C16 C17 -1.6(8) . . . . ?
N1 C15 C16 C17 174.4(5) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C16 C17 C18 C19 2.7(8) . . . . ?
C16 C17 C18 C21 -177.2(5) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C21 C18 C19 C20 179.7(4) . . . . ?
C18 C19 C20 C15 -3.2(8) . . . . ?
C16 C15 C20 C19 4.1(7) . . . . ?
N1 C15 C20 C19 -171.9(4) . . . . ?
Yb1 O5 C21 O6 -12.0(8) 1_656 . . . ?
Yb1 O5 C21 C18 167.5(3) 1_656 . . . ?
Yb1 O6 C21 O5 -25.8(9) 2_657 . . . ?
Yb1 O6 C21 C18 154.7(4) 2_657 . . . ?
C17 C18 C21 O5 -9.2(7) . . . . ?
C19 C18 C21 O5 170.9(4) . . . . ?
C17 C18 C21 O6 170.3(5) . . . . ?
C19 C18 C21 O6 -9.5(7) . . . . ?
Yb1 O7 C22 N2 132.7(5) . . . . ?
Yb1 O7 C22 C23 -48.0(9) . . . . ?
C25 N2 C22 O7 -179.8(5) . . . . ?
C26 N2 C22 O7 -5.2(8) . . . . ?
C25 N2 C22 C23 0.8(7) . . . . ?
C26 N2 C22 C23 175.3(5) . . . . ?
O7 C22 C23 C24 -171.0(6) . . . . ?
N2 C22 C23 C24 8.4(7) . . . . ?
C22 C23 C24 C25 -13.7(8) . . . . ?
C22 N2 C25 C24 -9.5(7) . . . . ?
C26 N2 C25 C24 175.9(6) . . . . ?
C23 C24 C25 N2 13.9(8) . . . . ?
C31 N3 C27 O8 1.4(9) . . . . ?
C30 N3 C27 O8 -178.7(6) . . . . ?
C31 N3 C27 C28 -180.0(6) . . . . ?
C30 N3 C27 C28 0.0(7) . . . . ?
O8 C27 C28 C29 -179.0(6) . . . . ?
N3 C27 C28 C29 2.4(8) . . . . ?
C27 C28 C29 C30 -3.8(8) . . . . ?
C27 N3 C30 C29 -2.4(8) . . . . ?
C31 N3 C30 C29 177.5(5) . . . . ?
C28 C29 C30 N3 3.7(8) . . . . ?

_refine_diff_density_max         1.968
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.155

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2210635'
loop_
_audit_author_name
_audit_author_address
'Qingxia Yao'
;Liaocheng University
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H30 N3 O8 Tb'
_chemical_formula_weight         731.50

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8772(3)
_cell_length_b                   12.9580(3)
_cell_length_c                   14.1742(3)
_cell_angle_alpha                113.037(2)
_cell_angle_beta                 93.343(2)
_cell_angle_gamma                106.968(2)
_cell_volume                     1407.29(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    11088
_cell_measurement_theta_min      2.4260
_cell_measurement_theta_max      30.7600

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.571
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.49293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.615
_oxdiff_exptl_absorpt_empirical_full_max 2.495
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15269
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.446
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_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             5525
_reflns_number_gt                5141
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5525
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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 0.25141(2) 0.05589(2) 0.49458(2) 0.01051(5) Uani 1 1 d . . . . .
O1 O 0.1181(2) 0.15797(18) 0.60675(14) 0.0191(5) Uani 1 1 d . . . . .
O2 O -0.1282(2) 0.13722(18) 0.64050(14) 0.0184(5) Uani 1 1 d . . . . .
O3 O 0.1565(2) 0.93279(18) 0.57839(15) 0.0189(5) Uani 1 1 d . . . . .
O4 O -0.0884(2) 0.91070(19) 0.61711(15) 0.0198(5) Uani 1 1 d . . . . .
O5 O 0.5431(2) 0.88167(19) 1.36622(14) 0.0201(5) Uani 1 1 d . . . . .
O6 O 0.4377(2) 1.02421(18) 1.39018(14) 0.0183(5) Uani 1 1 d . . . . .
O7 O 0.4066(3) 0.25124(19) 0.51785(16) 0.0237(5) Uani 1 1 d . . . . .
N1 N 0.1914(3) 0.6991(2) 0.89795(17) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.5900(3) 0.3664(3) 0.4628(2) 0.0271(6) Uani 1 1 d . . . . .
C1 C 0.1546(4) 0.5734(3) 0.8413(2) 0.0155(6) Uani 1 1 d . . . . .
C2 C 0.0280(4) 0.4941(3) 0.8583(2) 0.0181(7) Uani 1 1 d . . . . .
H2 H -0.0286 0.5235 0.9118 0.022 Uiso 1 1 calc R U . . .
C3 C -0.0161(4) 0.3725(3) 0.7974(2) 0.0161(6) Uani 1 1 d . . . . .
H3 H -0.1049 0.3187 0.8079 0.019 Uiso 1 1 calc R U . . .
C4 C 0.0694(3) 0.3292(3) 0.7211(2) 0.0134(6) Uani 1 1 d . . . . .
C5 C 0.2005(4) 0.4085(3) 0.7077(2) 0.0191(7) Uani 1 1 d . . . . .
H5 H 0.2625 0.3792 0.6579 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2412(4) 0.5302(3) 0.7666(2) 0.0190(7) Uani 1 1 d . . . . .
H6 H 0.3290 0.5842 0.7556 0.023 Uiso 1 1 calc R U . . .
C7 C 0.0165(4) 0.1983(3) 0.6515(2) 0.0145(6) Uani 1 1 d . . . . .
C8 C 0.1607(4) 0.7601(2) 0.83731(19) 0.0143(6) Uani 1 1 d . . . . .
C9 C 0.0056(4) 0.7552(3) 0.8119(2) 0.0223(7) Uani 1 1 d . . . . .
H9 H -0.0773 0.7181 0.8396 0.027 Uiso 1 1 calc R U . . .
C10 C -0.0297(4) 0.8045(3) 0.7457(2) 0.0204(7) Uani 1 1 d . . . . .
H10 H -0.1361 0.8031 0.7302 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0885(4) 0.8554(3) 0.7028(2) 0.0147(6) Uani 1 1 d . . . . .
C12 C 0.2458(4) 0.8621(3) 0.7299(2) 0.0193(7) Uani 1 1 d . . . . .
H12 H 0.3284 0.8981 0.7014 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2818(4) 0.8161(3) 0.7989(2) 0.0214(7) Uani 1 1 d . . . . .
H13 H 0.3896 0.8233 0.8193 0.026 Uiso 1 1 calc R U . . .
C14 C 0.0495(4) 0.9040(2) 0.6267(2) 0.0142(6) Uani 1 1 d . . . . .
C15 C 0.2634(3) 0.7587(3) 1.0035(2) 0.0138(6) Uani 1 1 d . . . . .
C16 C 0.2639(4) 0.8738(3) 1.0648(2) 0.0190(7) Uani 1 1 d . . . . .
H16 H 0.2198 0.9141 1.0335 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3283(4) 0.9289(3) 1.1706(2) 0.0179(7) Uani 1 1 d . . . . .
H17 H 0.3244 1.0058 1.2119 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3986(3) 0.8735(3) 1.2176(2) 0.0140(6) Uani 1 1 d . . . . .
C19 C 0.4015(3) 0.7611(3) 1.1559(2) 0.0151(6) Uani 1 1 d . . . . .
H19 H 0.4506 0.7228 1.1868 0.018 Uiso 1 1 calc R U . . .
C20 C 0.3351(3) 0.7034(3) 1.0510(2) 0.0146(6) Uani 1 1 d . . . . .
H20 H 0.3379 0.6259 1.0105 0.017 Uiso 1 1 calc R U . . .
C21 C 0.4641(3) 0.9304(3) 1.3325(2) 0.0147(6) Uani 1 1 d . . . . .
C22 C 0.5483(4) 0.3051(3) 0.5182(2) 0.0206(7) Uani 1 1 d . . . . .
C23 C 0.6966(4) 0.3139(4) 0.5806(3) 0.0392(10) Uani 1 1 d . . . . .
H23A H 0.7109 0.2352 0.5561 0.047 Uiso 1 1 calc R U . . .
H23B H 0.6907 0.3423 0.6556 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8330(5) 0.4022(4) 0.5639(3) 0.0529(12) Uani 1 1 d . . . . .
H24A H 0.9203 0.3696 0.5445 0.064 Uiso 1 1 calc R U . . .
H24B H 0.8770 0.4778 0.6282 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7625(4) 0.4232(4) 0.4756(3) 0.0334(8) Uani 1 1 d . . . . .
H25A H 0.7908 0.5096 0.4947 0.040 Uiso 1 1 calc R U . . .
H25B H 0.8009 0.3857 0.4107 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4731(4) 0.3696(4) 0.3883(3) 0.0459(11) Uani 1 1 d . . . . .
H26A H 0.4696 0.3117 0.3177 0.069 Uiso 1 1 calc R U . . .
H26B H 0.5044 0.4498 0.3909 0.069 Uiso 1 1 calc R U . . .
H26C H 0.3668 0.3493 0.4063 0.069 Uiso 1 1 calc R U . . .
O8 O 0.3786(3) 0.2260(2) 0.13151(18) 0.0425(7) Uani 1 1 d . . . . .
N3 N 0.3051(3) 0.3203(3) 0.0406(2) 0.0276(7) Uani 1 1 d . . . . .
C27 C 0.3146(4) 0.2241(3) 0.0510(2) 0.0296(8) Uani 1 1 d . . . . .
C28 C 0.2353(6) 0.1166(4) -0.0495(3) 0.0490(11) Uani 1 1 d . . . . .
H28A H 0.1424 0.0601 -0.0393 0.059 Uiso 1 1 calc R U . . .
H28B H 0.3118 0.0753 -0.0770 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1806(5) 0.1619(4) -0.1239(3) 0.0382(9) Uani 1 1 d . . . . .
H29A H 0.0633 0.1233 -0.1507 0.046 Uiso 1 1 calc R U . . .
H29B H 0.2360 0.1449 -0.1840 0.046 Uiso 1 1 calc R U . . .
C30 C 0.2237(6) 0.2953(4) -0.0614(3) 0.0490(12) Uani 1 1 d . . . . .
H30A H 0.2952 0.3397 -0.0942 0.059 Uiso 1 1 calc R U . . .
H30B H 0.1259 0.3176 -0.0561 0.059 Uiso 1 1 calc R U . . .
C31 C 0.3718(5) 0.4405(3) 0.1225(3) 0.0441(10) Uani 1 1 d . . . . .
H31A H 0.4090 0.4380 0.1878 0.066 Uiso 1 1 calc R U . . .
H31B H 0.2893 0.4780 0.1323 0.066 Uiso 1 1 calc R U . . .
H31C H 0.4625 0.4869 0.1029 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.2728(19) . ?
Tb1 O6 2.3018(19) 1_544 ?
Tb1 O5 2.3116(18) 2_667 ?
Tb1 O4 2.3288(18) 2_566 ?
Tb1 O3 2.3412(19) 1_545 ?
Tb1 O2 2.3522(19) 2_556 ?
Tb1 O7 2.382(2) . ?
O1 C7 1.253(3) . ?
O2 C7 1.259(3) . ?
O2 Tb1 2.3522(19) 2_556 ?
O3 C14 1.256(3) . ?
O3 Tb1 2.3412(19) 1_565 ?
O4 C14 1.255(3) . ?
O4 Tb1 2.3288(18) 2_566 ?
O5 C21 1.256(3) . ?
O5 Tb1 2.3117(18) 2_667 ?
O6 C21 1.270(3) . ?
O6 Tb1 2.3018(19) 1_566 ?
O7 C22 1.246(4) . ?
N1 C15 1.393(3) . ?
N1 C1 1.428(4) . ?
N1 C8 1.439(3) . ?
N2 C22 1.318(4) . ?
N2 C26 1.457(4) . ?
N2 C25 1.458(4) . ?
C1 C6 1.381(4) . ?
C1 C2 1.388(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 C7 1.497(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.379(4) . ?
C8 C13 1.380(4) . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 C14 1.516(4) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.400(4) . ?
C15 C20 1.402(4) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 C21 1.494(4) . ?
C19 C20 1.374(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.492(4) . ?
C23 C24 1.507(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.518(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O8 C27 1.233(4) . ?
N3 C27 1.337(4) . ?
N3 C30 1.445(4) . ?
N3 C31 1.446(4) . ?
C27 C28 1.491(5) . ?
C28 C29 1.512(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.515(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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 O6 158.48(8) . 1_544 ?
O1 Tb1 O5 89.28(7) . 2_667 ?
O6 Tb1 O5 86.29(7) 1_544 2_667 ?
O1 Tb1 O4 78.54(7) . 2_566 ?
O6 Tb1 O4 96.28(7) 1_544 2_566 ?
O5 Tb1 O4 153.08(8) 2_667 2_566 ?
O1 Tb1 O3 78.19(7) . 1_545 ?
O6 Tb1 O3 120.66(7) 1_544 1_545 ?
O5 Tb1 O3 75.12(7) 2_667 1_545 ?
O4 Tb1 O3 124.46(7) 2_566 1_545 ?
O1 Tb1 O2 123.93(7) . 2_556 ?
O6 Tb1 O2 74.34(7) 1_544 2_556 ?
O5 Tb1 O2 127.90(7) 2_667 2_556 ?
O4 Tb1 O2 78.16(7) 2_566 2_556 ?
O3 Tb1 O2 74.58(7) 1_545 2_556 ?
O1 Tb1 O7 82.21(8) . . ?
O6 Tb1 O7 76.28(7) 1_544 . ?
O5 Tb1 O7 76.49(7) 2_667 . ?
O4 Tb1 O7 78.12(7) 2_566 . ?
O3 Tb1 O7 145.46(7) 1_545 . ?
O2 Tb1 O7 139.57(7) 2_556 . ?
C7 O1 Tb1 166.46(19) . . ?
C7 O2 Tb1 122.56(18) . 2_556 ?
C14 O3 Tb1 143.83(19) . 1_565 ?
C14 O4 Tb1 137.85(18) . 2_566 ?
C21 O5 Tb1 136.0(2) . 2_667 ?
C21 O6 Tb1 132.56(19) . 1_566 ?
C22 O7 Tb1 137.0(2) . . ?
C15 N1 C1 121.4(2) . . ?
C15 N1 C8 122.7(2) . . ?
C1 N1 C8 115.7(2) . . ?
C22 N2 C26 122.4(3) . . ?
C22 N2 C25 114.9(3) . . ?
C26 N2 C25 122.5(3) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 N1 120.1(3) . . ?
C2 C1 N1 120.2(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 C7 120.4(3) . . ?
C3 C4 C7 120.0(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O1 C7 O2 124.8(3) . . ?
O1 C7 C4 117.8(3) . . ?
O2 C7 C4 117.4(3) . . ?
C9 C8 C13 120.0(3) . . ?
C9 C8 N1 119.0(3) . . ?
C13 C8 N1 120.8(3) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 C14 120.7(3) . . ?
C12 C11 C14 119.9(3) . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O4 C14 O3 126.0(3) . . ?
O4 C14 C11 116.5(3) . . ?
O3 C14 C11 117.5(3) . . ?
N1 C15 C16 121.1(2) . . ?
N1 C15 C20 120.3(3) . . ?
C16 C15 C20 118.6(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.4(2) . . ?
C19 C18 C21 120.1(2) . . ?
C17 C18 C21 121.5(3) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
O5 C21 O6 123.7(3) . . ?
O5 C21 C18 117.2(3) . . ?
O6 C21 C18 119.1(2) . . ?
O7 C22 N2 124.0(3) . . ?
O7 C22 C23 127.1(3) . . ?
N2 C22 C23 108.8(3) . . ?
C22 C23 C24 105.6(3) . . ?
C22 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 C25 105.9(3) . . ?
C23 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
N2 C25 C24 103.4(3) . . ?
N2 C25 H25A 111.1 . . ?
C24 C25 H25A 111.1 . . ?
N2 C25 H25B 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N3 C30 114.4(3) . . ?
C27 N3 C31 123.8(3) . . ?
C30 N3 C31 121.7(3) . . ?
O8 C27 N3 124.6(3) . . ?
O8 C27 C28 126.5(4) . . ?
N3 C27 C28 108.8(3) . . ?
C27 C28 C29 105.9(3) . . ?
C27 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C28 C29 C30 106.0(3) . . ?
C28 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
N3 C30 C29 104.8(3) . . ?
N3 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
N3 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
C15 N1 C1 C6 -109.4(3) . . . . ?
C8 N1 C1 C6 66.0(4) . . . . ?
C15 N1 C1 C2 73.0(4) . . . . ?
C8 N1 C1 C2 -111.5(3) . . . . ?
C6 C1 C2 C3 -2.9(4) . . . . ?
N1 C1 C2 C3 174.7(2) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C7 -176.7(2) . . . . ?
C3 C4 C5 C6 -2.9(4) . . . . ?
C7 C4 C5 C6 174.8(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
N1 C1 C6 C5 -176.6(3) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
Tb1 O1 C7 O2 33.4(10) . . . . ?
Tb1 O1 C7 C4 -145.0(7) . . . . ?
Tb1 O2 C7 O1 -14.0(4) 2_556 . . . ?
Tb1 O2 C7 C4 164.37(16) 2_556 . . . ?
C5 C4 C7 O1 23.2(4) . . . . ?
C3 C4 C7 O1 -159.1(2) . . . . ?
C5 C4 C7 O2 -155.3(3) . . . . ?
C3 C4 C7 O2 22.5(4) . . . . ?
C15 N1 C8 C9 -104.9(3) . . . . ?
C1 N1 C8 C9 79.8(4) . . . . ?
C15 N1 C8 C13 79.5(4) . . . . ?
C1 N1 C8 C13 -95.9(3) . . . . ?
C13 C8 C9 C10 1.3(5) . . . . ?
N1 C8 C9 C10 -174.4(3) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
C9 C10 C11 C12 -3.0(5) . . . . ?
C9 C10 C11 C14 177.1(3) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C14 C11 C12 C13 -179.2(3) . . . . ?
C9 C8 C13 C12 -3.4(5) . . . . ?
N1 C8 C13 C12 172.2(3) . . . . ?
C11 C12 C13 C8 2.3(5) . . . . ?
Tb1 O4 C14 O3 11.1(5) 2_566 . . . ?
Tb1 O4 C14 C11 -168.13(19) 2_566 . . . ?
Tb1 O3 C14 O4 26.5(5) 1_565 . . . ?
Tb1 O3 C14 C11 -154.3(2) 1_565 . . . ?
C10 C11 C14 O4 9.7(4) . . . . ?
C12 C11 C14 O4 -170.2(3) . . . . ?
C10 C11 C14 O3 -169.6(3) . . . . ?
C12 C11 C14 O3 10.5(4) . . . . ?
C1 N1 C15 C16 -164.3(3) . . . . ?
C8 N1 C15 C16 20.6(5) . . . . ?
C1 N1 C15 C20 14.8(4) . . . . ?
C8 N1 C15 C20 -160.3(3) . . . . ?
N1 C15 C16 C17 176.5(3) . . . . ?
C20 C15 C16 C17 -2.6(5) . . . . ?
C15 C16 C17 C18 2.3(5) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C16 C17 C18 C21 -178.1(3) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C21 C18 C19 C20 176.7(3) . . . . ?
C18 C19 C20 C15 0.6(5) . . . . ?
N1 C15 C20 C19 -177.9(3) . . . . ?
C16 C15 C20 C19 1.2(5) . . . . ?
Tb1 O5 C21 O6 -28.3(5) 2_667 . . . ?
Tb1 O5 C21 C18 151.7(2) 2_667 . . . ?
Tb1 O6 C21 O5 -81.5(4) 1_566 . . . ?
Tb1 O6 C21 C18 98.5(3) 1_566 . . . ?
C19 C18 C21 O5 11.2(4) . . . . ?
C17 C18 C21 O5 -171.3(3) . . . . ?
C19 C18 C21 O6 -168.8(3) . . . . ?
C17 C18 C21 O6 8.7(4) . . . . ?
Tb1 O7 C22 N2 129.0(3) . . . . ?
Tb1 O7 C22 C23 -52.2(5) . . . . ?
C26 N2 C22 O7 -5.0(5) . . . . ?
C25 N2 C22 O7 179.6(3) . . . . ?
C26 N2 C22 C23 176.1(3) . . . . ?
C25 N2 C22 C23 0.6(4) . . . . ?
O7 C22 C23 C24 -172.3(3) . . . . ?
N2 C22 C23 C24 6.6(4) . . . . ?
C22 C23 C24 C25 -10.8(5) . . . . ?
C22 N2 C25 C24 -7.4(4) . . . . ?
C26 N2 C25 C24 177.1(4) . . . . ?
C23 C24 C25 N2 10.8(5) . . . . ?
C30 N3 C27 O8 -179.8(3) . . . . ?
C31 N3 C27 O8 1.3(6) . . . . ?
C30 N3 C27 C28 -0.1(4) . . . . ?
C31 N3 C27 C28 -179.0(3) . . . . ?
O8 C27 C28 C29 -178.5(3) . . . . ?
N3 C27 C28 C29 1.8(4) . . . . ?
C27 C28 C29 C30 -2.7(5) . . . . ?
C27 N3 C30 C29 -1.7(5) . . . . ?
C31 N3 C30 C29 177.3(3) . . . . ?
C28 C29 C30 N3 2.7(5) . . . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.103

