# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 2048206'
loop_
_audit_author_name
_audit_author_address
'Pengyan Wu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H7 N0 O14 Tb'
_chemical_formula_weight         582.14

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.779(3)
_cell_length_b                   10.880(2)
_cell_length_c                   14.024(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.737(5)
_cell_angle_gamma                90.00
_cell_volume                     1877.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3292
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      24.995

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    3.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4124
_exptl_absorpt_correction_T_max  0.5136
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10397
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3292
_reflns_number_gt                2636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0633P)²+2.9213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3292
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.61473(3) 0.26444(3) 0.12338(3) 0.02946(16) Uani 1 1 d . . .
O5 O 0.4259(4) 0.3328(4) 0.3064(4) 0.0321(11) Uani 1 1 d . . .
O7 O 0.5364(4) 0.4243(5) 0.1727(4) 0.0348(11) Uani 1 1 d . . .
O6 O 0.4822(4) 0.6026(5) 0.2035(4) 0.0450(14) Uani 1 1 d . . .
C15 C 0.5291(5) 0.5006(6) 0.2349(5) 0.0257(14) Uani 1 1 d . . .
O4 O 0.6097(4) 0.1745(5) 0.2815(4) 0.0362(12) Uani 1 1 d . . .
C1 C 0.4028(5) 0.2120(7) 0.3251(5) 0.0316(16) Uani 1 1 d . . .
O2 O 0.4422(5) -0.2183(5) 0.2989(5) 0.0534(16) Uani 1 1 d . . .
C12 C 0.7060(6) 0.4936(7) 0.5384(5) 0.0383(18) Uani 1 1 d . . .
H12A H 0.7680 0.5313 0.5899 0.046 Uiso 1 1 calc R . .
C8 C 0.5089(5) 0.1499(6) 0.2312(5) 0.0300(15) Uani 1 1 d . . .
C14 C 0.5595(5) 0.3524(7) 0.4925(5) 0.0333(16) Uani 1 1 d . . .
H14A H 0.5226 0.2945 0.5127 0.040 Uiso 1 1 calc R . .
C3 C 0.4233(5) -0.0052(6) 0.3102(5) 0.0293(15) Uani 1 1 d . . .
C2 C 0.4461(5) 0.1145(6) 0.2917(5) 0.0262(15) Uani 1 1 d . . .
C13 C 0.6519(6) 0.4073(7) 0.5692(6) 0.0385(18) Uani 1 1 d . . .
H13A H 0.6776 0.3865 0.6408 0.046 Uiso 1 1 calc R . .
O3 O 0.4591(4) 0.1639(6) 0.1319(4) 0.0495(15) Uani 1 1 d . . .
C9 C 0.5211(5) 0.3830(6) 0.3856(5) 0.0274(15) Uani 1 1 d . . .
C5 C 0.3127(6) 0.0719(7) 0.3907(7) 0.044(2) Uani 1 1 d . . .
H5A H 0.2681 0.0572 0.4233 0.053 Uiso 1 1 calc R . .
C10 C 0.5745(5) 0.4695(6) 0.3529(5) 0.0240(14) Uani 1 1 d . . .
C11 C 0.6687(6) 0.5249(6) 0.4308(5) 0.0333(16) Uani 1 1 d . . .
O1 O 0.5237(5) -0.0983(5) 0.2293(5) 0.0523(15) Uani 1 1 d . . .
C7 C 0.4684(5) -0.1110(7) 0.2769(5) 0.0311(16) Uani 1 1 d . . .
C6 C 0.3347(6) 0.1918(7) 0.3723(6) 0.0390(18) Uani 1 1 d . . .
H6A H 0.3042 0.2577 0.3914 0.047 Uiso 1 1 calc R . .
C4 C 0.3568(6) -0.0251(7) 0.3606(6) 0.0393(19) Uani 1 1 d . . .
H4A H 0.3423 -0.1051 0.3739 0.047 Uiso 1 1 calc R . .
O3W O 0.4647(5) 0.2745(6) -0.0517(5) 0.0658(18) Uani 1 1 d . . .
O2W O 0.7667(4) 0.3756(6) 0.2516(4) 0.0521(15) Uani 1 1 d . . .
O9 O 0.7346(5) 0.6127(6) 0.3149(4) 0.0577(16) Uani 1 1 d . . .
O1W O 0.6385(5) 0.4396(6) 0.0259(5) 0.0725(19) Uani 1 1 d . . .
O8 O 0.7858(6) 0.6976(7) 0.4711(5) 0.073(2) Uani 1 1 d . . .
C16 C 0.7352(7) 0.6135(8) 0.4040(6) 0.047(2) Uani 1 1 d . . .
O5W O 0.7838(5) 0.1788(7) 0.4756(5) 0.082(2) Uani 1 1 d . . .
O4W O 0.5582(11) 0.0482(11) 0.0368(10) 0.187(6) Uani 1 1 d . . .
H2 H 0.460(6) -0.289(8) 0.270(6) 0.05(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O7 2.311(5) . ?
Tb1 O2W 2.386(5) . ?
Tb1 O3W 2.397(6) . ?
Tb1 O8 2.408(6) 2_645 ?
Tb1 O1W 2.451(6) . ?
Tb1 O4 2.453(5) . ?
Tb1 O3 2.457(5) . ?
Tb1 O9 2.483(5) 2_645 ?
Tb1 O4W 2.601(11) . ?
Tb1 C16 2.799(8) 2_645 ?
Tb1 C8 2.820(7) . ?
O5 C9 1.394(8) . ?
O5 C1 1.404(8) . ?
O7 C15 1.241(8) . ?
O6 C15 1.260(8) . ?
C15 C10 1.521(9) . ?
O4 C8 1.272(8) . ?
C1 C6 1.388(10) . ?
C1 C2 1.397(10) . ?
O2 C7 1.299(9) . ?
C12 C13 1.383(10) . ?
C12 C11 1.400(9) . ?
C8 O3 1.255(8) . ?
C8 C2 1.508(9) . ?
C14 C13 1.379(9) . ?
C14 C9 1.388(9) . ?
C3 C2 1.391(10) . ?
C3 C4 1.404(9) . ?
C3 C7 1.480(10) . ?
C9 C10 1.393(9) . ?
C5 C4 1.375(10) . ?
C5 C6 1.389(10) . ?
C10 C11 1.402(9) . ?
C11 C16 1.490(10) . ?
O1 C7 1.226(8) . ?
O9 C16 1.246(9) . ?
O9 Tb1 2.483(5) 2_655 ?
O8 C16 1.272(9) . ?
O8 Tb1 2.408(6) 2_655 ?
C16 Tb1 2.799(8) 2_655 ?
O4W O4W 1.80(2) 3_655 ?

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
O7 Tb1 O2W 76.28(18) . . ?
O7 Tb1 O3W 88.2(2) . . ?
O2W Tb1 O3W 144.0(2) . . ?
O7 Tb1 O8 148.3(2) . 2_645 ?
O2W Tb1 O8 92.5(2) . 2_645 ?
O3W Tb1 O8 83.8(2) . 2_645 ?
O7 Tb1 O1W 77.3(2) . . ?
O2W Tb1 O1W 74.6(2) . . ?
O3W Tb1 O1W 70.3(2) . . ?
O8 Tb1 O1W 71.1(2) 2_645 . ?
O7 Tb1 O4 79.78(17) . . ?
O2W Tb1 O4 83.85(18) . . ?
O3W Tb1 O4 125.57(18) . . ?
O8 Tb1 O4 129.16(19) 2_645 . ?
O1W Tb1 O4 151.6(2) . . ?
O7 Tb1 O3 77.58(18) . . ?
O2W Tb1 O3 132.69(17) . . ?
O3W Tb1 O3 72.57(19) . . ?
O8 Tb1 O3 128.1(2) 2_645 . ?
O1W Tb1 O3 135.3(2) . . ?
O4 Tb1 O3 53.02(15) . . ?
O7 Tb1 O9 145.67(17) . 2_645 ?
O2W Tb1 O9 76.2(2) . 2_645 ?
O3W Tb1 O9 126.0(2) . 2_645 ?
O8 Tb1 O9 52.94(18) 2_645 2_645 ?
O1W Tb1 O9 114.2(2) . 2_645 ?
O4 Tb1 O9 77.24(17) . 2_645 ?
O3 Tb1 O9 107.4(2) . 2_645 ?
O7 Tb1 O4W 137.6(3) . . ?
O2W Tb1 O4W 141.9(3) . . ?
O3W Tb1 O4W 67.9(3) . . ?
O8 Tb1 O4W 66.1(4) 2_645 . ?
O1W Tb1 O4W 122.0(4) . . ?
O4 Tb1 O4W 86.4(3) . . ?
O3 Tb1 O4W 62.3(4) . . ?
O9 Tb1 O4W 65.8(3) 2_645 . ?
O7 Tb1 C16 163.0(2) . 2_645 ?
O2W Tb1 C16 87.1(2) . 2_645 ?
O3W Tb1 C16 103.7(2) . 2_645 ?
O8 Tb1 C16 27.0(2) 2_645 2_645 ?
O1W Tb1 C16 95.0(2) . 2_645 ?
O4 Tb1 C16 102.3(2) . 2_645 ?
O3 Tb1 C16 117.4(2) . 2_645 ?
O9 Tb1 C16 26.42(19) 2_645 2_645 ?
O4W Tb1 C16 59.3(4) . 2_645 ?
O7 Tb1 C8 75.39(18) . . ?
O2W Tb1 C8 108.1(2) . . ?
O3W Tb1 C8 98.8(2) . . ?
O8 Tb1 C8 136.2(2) 2_645 . ?
O1W Tb1 C8 150.9(2) . . ?
O4 Tb1 C8 26.77(16) . . ?
O3 Tb1 C8 26.38(17) . . ?
O9 Tb1 C8 94.17(19) 2_645 . ?
O4W Tb1 C8 74.5(4) . . ?
C16 Tb1 C8 114.0(2) 2_645 . ?
C9 O5 C1 115.4(5) . . ?
C15 O7 Tb1 155.6(4) . . ?
O7 C15 O6 122.4(6) . . ?
O7 C15 C10 119.4(6) . . ?
O6 C15 C10 118.2(6) . . ?
C8 O4 Tb1 92.9(4) . . ?
C6 C1 C2 121.5(6) . . ?
C6 C1 O5 119.7(6) . . ?
C2 C1 O5 118.8(6) . . ?
C13 C12 C11 120.9(7) . . ?
O3 C8 O4 120.3(6) . . ?
O3 C8 C2 119.4(6) . . ?
O4 C8 C2 120.1(6) . . ?
O3 C8 Tb1 60.5(3) . . ?
O4 C8 Tb1 60.3(3) . . ?
C2 C8 Tb1 168.6(5) . . ?
C13 C14 C9 120.5(6) . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 C7 120.5(6) . . ?
C4 C3 C7 120.1(6) . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 C8 125.4(6) . . ?
C1 C2 C8 115.7(6) . . ?
C14 C13 C12 119.3(7) . . ?
C8 O3 Tb1 93.1(4) . . ?
C14 C9 C10 121.1(6) . . ?
C14 C9 O5 122.1(6) . . ?
C10 C9 O5 116.7(6) . . ?
C4 C5 C6 120.0(6) . . ?
C9 C10 C11 118.4(6) . . ?
C9 C10 C15 119.2(6) . . ?
C11 C10 C15 122.4(6) . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 C16 117.4(6) . . ?
C10 C11 C16 122.7(6) . . ?
O1 C7 O2 122.6(7) . . ?
O1 C7 C3 122.4(7) . . ?
O2 C7 C3 115.0(6) . . ?
C1 C6 C5 119.2(7) . . ?
C5 C4 C3 121.0(7) . . ?
C16 O9 Tb1 91.1(4) . 2_655 ?
C16 O8 Tb1 93.9(5) . 2_655 ?
O9 C16 O8 120.1(7) . . ?
O9 C16 C11 121.4(7) . . ?
O8 C16 C11 118.2(7) . . ?
O9 C16 Tb1 62.5(4) . 2_655 ?
O8 C16 Tb1 59.1(4) . 2_655 ?
C11 C16 Tb1 172.0(6) . 2_655 ?
O4W O4W Tb1 142.8(10) 3_655 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.143
