# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_20181120_liuwei_chontb_0m
_database_code_depnum_ccdc_archive 'CCDC 1906944'
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-10-31 downloaded from the CCDC.
;
_audit_creation_date             2019-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 N2 O12 Tb'
_chemical_formula_sum            'C17 H14 N2 O12 Tb'
_chemical_formula_weight         597.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.354(3)
_cell_length_b                   17.052(2)
_cell_length_c                   16.986(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.674(12)
_cell_angle_gamma                90
_cell_volume                     3612.2(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7850
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      4.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.984
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4071
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.5406.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11668
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.173
_diffrn_reflns_theta_min         4.213
_diffrn_ambient_temperature      149.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3103
_reflns_number_total             3300
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+17.3327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), N14(H14), C20(H20), N23(H23), C29(H29), C23(H23A), C18(H18), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.94064(2) 0.09093(2) 0.04251(2) 0.00978(10) Uani 1 1 d . . . . .
C26 C 1.1984(3) -0.0920(2) 0.3167(3) 0.0081(8) Uani 1 1 d . . . . .
H26 H 1.226898 -0.042649 0.344027 0.010 Uiso 1 1 calc R . . . .
O6 O 0.9452(2) 0.22573(17) 0.05059(19) 0.0164(6) Uani 1 1 d . . . . .
O12 O 0.6937(3) -0.10686(17) -0.2149(2) 0.0197(7) Uani 1 1 d . . . . .
O5 O 0.7778(2) 0.12538(16) -0.07658(18) 0.0132(6) Uani 1 1 d . . . . .
O11 O 0.7223(2) 0.24394(17) -0.1378(2) 0.0201(7) Uani 1 1 d . . . . .
O1 O 1.0745(2) 0.03986(15) 0.19630(18) 0.0124(6) Uani 1 1 d . . . . .
C19 C 0.5571(3) 0.0194(2) -0.3219(3) 0.0094(8) Uani 1 1 d . . . . .
C27 C 1.1217(3) -0.0967(2) 0.2244(3) 0.0077(8) Uani 1 1 d . . . . .
C28 C 1.0835(3) -0.0257(2) 0.1662(2) 0.0082(7) Uani 1 1 d . . . . .
N14 N 0.5619(3) -0.19290(18) -0.3081(2) 0.0096(7) Uani 1 1 d . . . . .
H14 H 0.498657 -0.196266 -0.357310 0.012 Uiso 1 1 calc R . . . .
C13 C 0.7199(3) 0.1697(2) -0.1410(3) 0.0119(8) Uani 1 1 d . . . . .
C24 C 1.2319(3) -0.1604(2) 0.3673(2) 0.0084(7) Uani 1 1 d . . . . .
O2 O 1.0530(2) -0.03171(15) 0.08180(17) 0.0097(5) Uani 1 1 d . . . . .
O8 O 0.8392(2) -0.02209(17) 0.0260(2) 0.0164(6) Uani 1 1 d . . . . .
H8A H 0.771503 -0.014420 -0.016018 0.025 Uiso 1 1 d GR . . . .
H8B H 0.835668 -0.030777 0.075813 0.025 Uiso 1 1 d GR . . . .
C20 C 0.6290(3) 0.0526(2) -0.2381(3) 0.0088(7) Uani 1 1 d . . . . .
H20 H 0.670343 0.019853 -0.187209 0.011 Uiso 1 1 calc R . . . .
O9 O 1.1133(2) 0.13756(16) 0.06575(19) 0.0132(6) Uani 1 1 d . . . . .
H9A H 1.163887 0.131532 0.123383 0.020 Uiso 1 1 d GR . . . .
H9B H 1.111347 0.189201 0.057372 0.020 Uiso 1 1 d GR . . . .
N23 N 0.5382(3) -0.06175(19) -0.3354(2) 0.0116(7) Uani 1 1 d . . . . .
H23 H 0.478094 -0.076668 -0.383188 0.014 Uiso 1 1 calc R . . . .
C14 C 0.6396(3) 0.1340(2) -0.2295(3) 0.0092(7) Uani 1 1 d . . . . .
C29 C 1.0792(3) -0.1688(2) 0.1845(3) 0.0088(7) Uani 1 1 d . . . . .
H29 H 1.028434 -0.171341 0.121625 0.011 Uiso 1 1 calc R . . . .
C21 C 0.6047(3) -0.1192(2) -0.2810(3) 0.0099(8) Uani 1 1 d . . . . .
C25 C 1.3219(3) -0.1585(2) 0.4647(2) 0.0091(8) Uani 1 1 d . . . . .
C23 C 1.1855(3) -0.2324(2) 0.3282(2) 0.0089(7) Uani 1 1 d . . . . .
H23A H 1.205014 -0.278371 0.364613 0.011 Uiso 1 1 calc R . . . .
C18 C 0.4960(3) 0.0680(2) -0.3962(3) 0.0096(7) Uani 1 1 d . . . . .
H18 H 0.447791 0.045828 -0.453492 0.012 Uiso 1 1 calc R . . . .
O7 O 0.8811(3) 0.11906(19) 0.1458(2) 0.0198(7) Uani 1 1 d . . . . .
H7A H 0.917719 0.091325 0.194838 0.030 Uiso 1 1 d GR . . . .
H7B H 0.815251 0.102804 0.123818 0.030 Uiso 1 1 d GR . . . .
C15 C 0.5791(3) 0.1824(2) -0.3027(3) 0.0100(8) Uani 1 1 d . . . . .
H15 H 0.587149 0.237701 -0.296409 0.012 Uiso 1 1 calc R . . . .
C16 C 0.5063(3) 0.1492(2) -0.3857(3) 0.0099(8) Uani 1 1 d . . . . .
O10 O 0.8709(2) 0.33018(17) -0.03639(19) 0.0172(6) Uani 1 1 d . . . . .
C17 C 0.9373(3) 0.2978(2) 0.0392(3) 0.0110(8) Uani 1 1 d . . . . .
O4 O 1.3763(2) -0.21932(16) 0.49961(17) 0.0117(6) Uani 1 1 d . . . . .
O3 O 1.3405(2) -0.09368(15) 0.5069(2) 0.0149(6) Uani 1 1 d . . . . .
C22 C 1.1103(3) -0.2371(2) 0.2358(3) 0.0090(7) 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 O6 2.302(3) . ?
Tb1 O5 2.285(3) . ?
Tb1 O1 2.511(3) . ?
Tb1 C28 2.882(4) . ?
Tb1 O2 2.383(3) 5_755 ?
Tb1 O2 2.521(3) . ?
Tb1 O8 2.347(3) . ?
Tb1 O9 2.441(3) . ?
Tb1 O7 2.349(3) . ?
C26 C27 1.402(5) . ?
C26 C24 1.386(5) . ?
O6 C17 1.240(5) . ?
O12 C21 1.231(5) . ?
O5 C13 1.249(5) . ?
O11 C13 1.267(5) . ?
O1 C28 1.263(5) . ?
C19 C20 1.399(5) . ?
C19 N23 1.407(5) . ?
C19 C18 1.396(5) . ?
C27 C28 1.486(5) . ?
C27 C29 1.390(5) . ?
C28 O2 1.279(5) . ?
N14 C21 1.375(5) . ?
N14 C22 1.397(5) 8_445 ?
C13 C14 1.498(5) . ?
C24 C25 1.514(5) . ?
C24 C23 1.399(5) . ?
C20 C14 1.397(6) . ?
N23 C21 1.360(5) . ?
C14 C15 1.382(6) . ?
C29 C22 1.389(5) . ?
C25 O4 1.256(5) . ?
C25 O3 1.272(5) . ?
C23 C22 1.400(5) . ?
C18 C16 1.395(6) . ?
C15 C16 1.394(6) . ?
C16 C17 1.475(5) 8_455 ?
O10 C17 1.285(5) . ?

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
O6 Tb1 O1 107.45(9) . . ?
O6 Tb1 C28 131.05(10) . . ?
O6 Tb1 O2 117.64(10) . 5_755 ?
O6 Tb1 O2 144.81(10) . . ?
O6 Tb1 O8 145.54(11) . . ?
O6 Tb1 O9 70.65(10) . . ?
O6 Tb1 O7 76.20(11) . . ?
O5 Tb1 O6 77.43(10) . . ?
O5 Tb1 O1 158.55(10) . . ?
O5 Tb1 C28 150.40(10) . . ?
O5 Tb1 O2 78.21(10) . 5_755 ?
O5 Tb1 O2 133.46(9) . . ?
O5 Tb1 O8 78.62(10) . . ?
O5 Tb1 O9 124.84(10) . . ?
O5 Tb1 O7 91.00(11) . . ?
O1 Tb1 C28 25.92(10) . . ?
O1 Tb1 O2 51.47(8) . . ?
O2 Tb1 O1 115.46(9) 5_755 . ?
O2 Tb1 C28 26.31(10) . . ?
O2 Tb1 C28 91.60(10) 5_755 . ?
O2 Tb1 O2 65.35(10) 5_755 . ?
O2 Tb1 O9 78.48(10) 5_755 . ?
O8 Tb1 O1 87.11(10) . . ?
O8 Tb1 C28 72.30(11) . . ?
O8 Tb1 O2 68.19(10) . . ?
O8 Tb1 O2 80.77(10) . 5_755 ?
O8 Tb1 O9 143.79(10) . . ?
O8 Tb1 O7 79.83(11) . . ?
O9 Tb1 O1 75.66(10) . . ?
O9 Tb1 C28 78.94(10) . . ?
O9 Tb1 O2 76.24(9) . . ?
O7 Tb1 O1 70.60(10) . . ?
O7 Tb1 C28 89.26(11) . . ?
O7 Tb1 O2 159.33(11) . 5_755 ?
O7 Tb1 O2 113.16(10) . . ?
O7 Tb1 O9 121.87(11) . . ?
C24 C26 C27 118.9(3) . . ?
C17 O6 Tb1 169.2(3) . . ?
C13 O5 Tb1 151.2(3) . . ?
C28 O1 Tb1 93.7(2) . . ?
C20 C19 N23 123.3(3) . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 N23 116.9(3) . . ?
C26 C27 C28 121.5(3) . . ?
C29 C27 C26 120.6(3) . . ?
C29 C27 C28 117.9(3) . . ?
O1 C28 Tb1 60.37(19) . . ?
O1 C28 C27 122.0(3) . . ?
O1 C28 O2 118.6(3) . . ?
C27 C28 Tb1 160.4(3) . . ?
O2 C28 Tb1 60.87(19) . . ?
O2 C28 C27 119.3(3) . . ?
C21 N14 C22 125.6(3) . 8_445 ?
O5 C13 O11 125.1(4) . . ?
O5 C13 C14 118.7(3) . . ?
O11 C13 C14 116.2(4) . . ?
C26 C24 C25 120.5(3) . . ?
C26 C24 C23 120.5(3) . . ?
C23 C24 C25 119.0(3) . . ?
Tb1 O2 Tb1 114.65(10) 5_755 . ?
C28 O2 Tb1 152.3(2) . 5_755 ?
C28 O2 Tb1 92.8(2) . . ?
C14 C20 C19 119.7(3) . . ?
C21 N23 C19 125.7(3) . . ?
C20 C14 C13 119.9(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 C20 120.8(3) . . ?
C22 C29 C27 120.5(3) . . ?
O12 C21 N14 123.4(3) . . ?
O12 C21 N23 124.0(4) . . ?
N23 C21 N14 112.6(3) . . ?
O4 C25 C24 119.5(3) . . ?
O4 C25 O3 122.9(3) . . ?
O3 C25 C24 117.5(3) . . ?
C24 C23 C22 120.2(3) . . ?
C16 C18 C19 119.6(3) . . ?
C14 C15 C16 119.3(4) . . ?
C18 C16 C17 121.0(3) . 8_455 ?
C15 C16 C18 120.7(4) . . ?
C15 C16 C17 118.2(4) . 8_455 ?
O6 C17 C16 120.1(3) . 8_556 ?
O6 C17 O10 123.2(4) . . ?
O10 C17 C16 116.7(4) . 8_556 ?
N14 C22 C23 123.4(3) 8_546 . ?
C29 C22 N14 117.5(3) . 8_546 ?
C29 C22 C23 119.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
