# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_TbPDBA-8
_database_code_depnum_ccdc_archive 'CCDC 1968060'
loop_
_audit_author_name
_audit_author_address
'dan yue'
;Henan University of Engineering
China
;
_audit_update_record             
;
2020-03-05 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C51 H39 N6 O16 Tb2'
_chemical_formula_sum            'C51 H39 N6 O16 Tb2'
_chemical_formula_weight         1309.72
_chemical_absolute_configuration ?
_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 0.0033 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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   12.071(2)
_cell_length_b                   33.798(7)
_cell_length_c                   11.609(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4736.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.051
_cell_measurement_theta_min      2.408
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.205
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6736
_reflns_number_total             8336
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.777
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.357
_refine_ls_abs_structure_details 
;
 Flack x determined using 2669 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(11)
_refine_ls_extinction_coef       0.00089(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.050
_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)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O20(H20A,H20B), O21(H21A,H21B), O25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00M(H00M), C00N(H00N), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C014(H014), C015(H015), C016(H016), C018(H018),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01K(H01K),
 C01N(H01N), C01P(H01P), C01S(H01S), C01U(H01U), C01V(H01V), C01X(H01X),
 C01Y(H01Y)
2.c X=CH2 refined with riding coordinates:
 O2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Tb01 Tb 0.26470(3) 0.23590(2) 0.60063(5) 0.02124(15) Uani 1 1 d . . . . .
O1 O 0.2742(7) 0.1956(2) 0.4292(7) 0.039(2) Uani 1 1 d . . . . .
O1B O 0.4144(6) 0.2710(2) 0.5074(6) 0.0275(18) Uani 1 1 d . . . . .
C0A C 0.4072(9) 0.4535(3) 0.3576(9) 0.020(2) Uani 1 1 d . . . . .
C0B C 0.5628(9) 0.9406(3) 0.3545(10) 0.025(3) Uani 1 1 d . . . . .
C0 C 0.2523(9) 0.0480(4) 0.3555(11) 0.028(3) Uani 1 1 d . . . . .
N0 N 0.2224(8) -0.0546(3) 0.3249(9) 0.035(3) Uani 1 1 d . . . . .
O0A O 0.6625(7) 1.2252(2) 0.4578(6) 0.0310(19) Uani 1 1 d . . . . .
O1A O 0.4318(7) 0.7056(2) 0.4618(6) 0.035(2) Uani 1 1 d . . . . .
O0 O 0.1856(7) -0.2330(2) 0.4997(7) 0.032(2) Uani 1 1 d . . . . .
O2 O 0.2108(7) 0.2297(3) 0.7974(7) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.2179 0.2055 0.8348 0.047 Uiso 1 1 calc R . . . .
H2B H 0.1826 0.2514 0.8366 0.047 Uiso 1 1 calc R . . . .
Tb02 Tb 0.51782(4) 0.75156(2) 0.59652(5) 0.02326(15) Uani 1 1 d . . . . .
O003 O 0.3168(6) 0.16857(18) 0.5971(11) 0.0429(18) Uani 1 1 d . . . . .
O004 O 0.3423(5) -0.21504(17) 0.5964(10) 0.0318(15) Uani 1 1 d . . . . .
C005 C 0.5569(9) 0.9803(3) 0.3155(9) 0.021(3) Uani 1 1 d . . . . .
O006 O 0.5738(5) 0.29091(16) 0.6008(10) 0.0295(15) Uani 1 1 d . . . . .
N007 N 0.2497(8) -0.0220(3) 0.3862(10) 0.034(3) Uani 1 1 d . . . . .
N008 N 0.5790(8) 1.0103(3) 0.3858(9) 0.032(2) Uani 1 1 d . . . . .
H008 H 0.6004 1.0087 0.4563 0.038 Uiso 1 1 calc R . . . .
O9 O 0.5872(6) 0.81802(18) 0.5943(9) 0.0361(16) Uani 1 1 d . . . . .
N00C N 0.3996(9) 0.5166(3) 0.3545(8) 0.035(3) Uani 1 1 d . . . . .
N00D N 0.4315(8) 0.4857(3) 0.4196(8) 0.029(2) Uani 1 1 d . . . . .
C00E C 0.2312(9) 0.0086(3) 0.3157(9) 0.021(3) Uani 1 1 d . . . . .
N00F N 0.5610(9) 1.0441(3) 0.3242(8) 0.037(3) Uani 1 1 d . . . . .
C00H C 0.5815(10) 1.0818(3) 0.3762(9) 0.027(3) Uani 1 1 d . . . . .
C00I C 0.2322(9) -0.0933(4) 0.3773(10) 0.025(3) Uani 1 1 d . . . . .
C00K C 0.4591(10) 0.6753(3) 0.5207(10) 0.027(3) Uani 1 1 d . . . . .
C00L C 0.5721(9) 0.8629(3) 0.4368(9) 0.026(3) Uani 1 1 d . . . . .
C00M C 0.3846(10) 0.6266(3) 0.3718(10) 0.032(3) Uani 1 1 d . . . . .
H00M H 0.3580 0.6477 0.3285 0.039 Uiso 1 1 calc R . . . .
C00N C 0.2946(10) 0.0545(3) 0.4671(10) 0.032(3) Uani 1 1 d . . . . .
H00N H 0.3138 0.0330 0.5129 0.038 Uiso 1 1 calc R . . . .
C00Q C 0.3831(10) 0.3815(3) 0.3463(10) 0.026(3) Uani 1 1 d . . . . .
H00Q H 0.3383 0.3848 0.2818 0.031 Uiso 1 1 calc R . . . .
C00R C 0.6475(9) 1.1213(3) 0.5364(9) 0.031(3) Uani 1 1 d . . . . .
H00R H 0.6751 1.1228 0.6110 0.037 Uiso 1 1 calc R . . . .
C00S C 0.6165(9) 0.8942(3) 0.5017(10) 0.029(3) Uani 1 1 d . . . . .
H00S H 0.6483 0.8890 0.5730 0.035 Uiso 1 1 calc R . . . .
O00T O 0.5048(7) 0.6799(2) 0.6197(7) 0.035(2) Uani 1 1 d . . . . .
C00U C 0.3723(9) 0.5892(3) 0.3318(9) 0.027(3) Uani 1 1 d . . . . .
H00U H 0.3364 0.5849 0.2620 0.033 Uiso 1 1 calc R . . . .
C00V C 0.4986(9) 0.4087(3) 0.4987(10) 0.027(3) Uani 1 1 d . . . . .
H00V H 0.5304 0.4304 0.5353 0.032 Uiso 1 1 calc R . . . .
C00W C 0.1856(11) -0.0441(3) 0.2140(10) 0.035(3) Uani 1 1 d . . . . .
H00W H 0.1615 -0.0612 0.1565 0.042 Uiso 1 1 calc R . . . .
C00X C 0.5227(10) 0.9091(3) 0.2875(10) 0.030(3) Uani 1 1 d . . . . .
H00X H 0.4933 0.9141 0.2149 0.036 Uiso 1 1 calc R . . . .
C00Z C 0.5263(10) 0.8713(3) 0.3275(10) 0.030(3) Uani 1 1 d . . . . .
H00Z H 0.4984 0.8508 0.2825 0.037 Uiso 1 1 calc R . . . .
C010 C 0.2279(10) 0.0810(4) 0.2864(10) 0.034(3) Uani 1 1 d . . . . .
H010 H 0.2009 0.0773 0.2122 0.041 Uiso 1 1 calc R . . . .
C011 C 0.5301(10) 1.0346(3) 0.2126(10) 0.035(3) Uani 1 1 d . . . . .
H011 H 0.5151 1.0524 0.1534 0.042 Uiso 1 1 calc R . . . .
C012 C 0.4675(10) 0.5639(3) 0.5005(10) 0.032(3) Uani 1 1 d . . . . .
H012 H 0.4966 0.5429 0.5424 0.039 Uiso 1 1 calc R . . . .
O013 O 0.6927(8) 1.1973(3) 0.6271(6) 0.040(3) Uani 1 1 d . . . . .
C014 C 0.6136(9) 0.9319(3) 0.4619(9) 0.030(3) Uani 1 1 d . . . . .
H014 H 0.6452 0.9521 0.5052 0.036 Uiso 1 1 calc R . . . .
C015 C 0.2849(9) -0.0977(4) 0.4824(10) 0.033(3) Uani 1 1 d . . . . .
H015 H 0.3119 -0.0756 0.5210 0.040 Uiso 1 1 calc R . . . .
C016 C 0.3544(10) 0.5040(3) 0.2494(10) 0.036(3) Uani 1 1 d . . . . .
H016 H 0.3271 0.5199 0.1904 0.044 Uiso 1 1 calc R . . . .
C017 C 0.2508(8) -0.1677(4) 0.4743(10) 0.026(3) Uani 1 1 d . . . . .
C018 C 0.6284(9) 1.0850(3) 0.4869(9) 0.031(3) Uani 1 1 d . . . . .
H018 H 0.6467 1.0621 0.5272 0.037 Uiso 1 1 calc R . . . .
C019 C 0.4887(9) 0.2978(3) 0.5352(9) 0.023(3) Uani 1 1 d . . . . .
C01A C 0.6257(9) 1.1562(3) 0.4749(9) 0.025(3) Uani 1 1 d . . . . .
C01B C 0.2435(10) 0.1186(4) 0.3278(10) 0.034(3) Uani 1 1 d . . . . .
H01B H 0.2270 0.1402 0.2814 0.040 Uiso 1 1 calc R . . . .
C01C C 0.3079(10) 0.0921(3) 0.5087(10) 0.033(3) Uani 1 1 d . . . . .
H01C H 0.3330 0.0958 0.5836 0.040 Uiso 1 1 calc R . . . .
C01D C 0.1957(9) -0.1626(3) 0.3697(9) 0.026(3) Uani 1 1 d . . . . .
H01D H 0.1653 -0.1845 0.3328 0.032 Uiso 1 1 calc R . . . .
C01E C 0.3585(10) 0.4645(3) 0.2516(10) 0.036(3) Uani 1 1 d . . . . .
H01E H 0.3340 0.4475 0.1942 0.043 Uiso 1 1 calc R . . . .
C01F C 0.4304(9) 0.4147(3) 0.3999(9) 0.024(3) Uani 1 1 d . . . . .
C01G C 0.5534(10) 1.1161(3) 0.3153(10) 0.030(3) Uani 1 1 d . . . . .
H01G H 0.5201 1.1146 0.2432 0.036 Uiso 1 1 calc R . . . .
C01H C 0.2845(9) 0.1247(3) 0.4405(9) 0.028(3) Uani 1 1 d . . . . .
C01I C 0.4130(9) 0.5568(3) 0.3947(9) 0.025(3) Uani 1 1 d . . . . .
C01J C 0.2932(9) 0.1647(4) 0.4899(11) 0.032(3) Uani 1 1 d . . . . .
C01K C 0.5766(10) 1.1528(3) 0.3653(10) 0.032(3) Uani 1 1 d . . . . .
H01K H 0.5590 1.1758 0.3249 0.039 Uiso 1 1 calc R . . . .
C01L C 0.4375(9) 0.6340(3) 0.4786(9) 0.025(3) Uani 1 1 d . . . . .
C01M C 0.4706(9) 0.3379(3) 0.4867(9) 0.021(2) Uani 1 1 d . . . . .
C01N C 0.2974(9) -0.1348(3) 0.5302(10) 0.032(3) Uani 1 1 d . . . . .
H01N H 0.3363 -0.1379 0.5987 0.039 Uiso 1 1 calc R . . . .
C01O C 0.6607(10) 1.1950(4) 0.5219(10) 0.026(3) Uani 1 1 d . . . . .
C01P C 0.1920(10) -0.0047(4) 0.2077(9) 0.036(3) Uani 1 1 d . . . . .
H01P H 0.1741 0.0109 0.1445 0.043 Uiso 1 1 calc R . . . .
O01Q O 0.5280(6) 0.7941(2) 0.4286(6) 0.0296(19) Uani 1 1 d . . . . .
C01S C 0.5258(10) 0.9951(3) 0.2061(9) 0.033(3) Uani 1 1 d . . . . .
H01S H 0.5062 0.9802 0.1418 0.040 Uiso 1 1 calc R . . . .
C01U C 0.1854(10) -0.1256(3) 0.3199(10) 0.027(3) Uani 1 1 d . . . . .
H01U H 0.1485 -0.1223 0.2502 0.033 Uiso 1 1 calc R . . . .
C01V C 0.4775(9) 0.6021(3) 0.5418(9) 0.029(3) Uani 1 1 d . . . . .
H01V H 0.5114 0.6065 0.6126 0.035 Uiso 1 1 calc R . . . .
C01X C 0.5179(9) 0.3711(3) 0.5408(9) 0.029(3) Uani 1 1 d . . . . .
H01X H 0.5625 0.3677 0.6053 0.035 Uiso 1 1 calc R . . . .
C01Y C 0.4029(9) 0.3440(3) 0.3892(10) 0.029(3) Uani 1 1 d . . . . .
H01Y H 0.3709 0.3223 0.3530 0.035 Uiso 1 1 calc R . . . .
C01Z C 0.5636(9) 0.8233(3) 0.4881(9) 0.025(3) Uani 1 1 d . . . . .
O20 O 0.4307(8) 0.2391(3) 0.7233(7) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.4631 0.2613 0.7127 0.052 Uiso 1 1 d R . . . .
H20B H 0.3647 0.2359 0.7466 0.052 Uiso 1 1 d R . . . .
O21 O 0.6606(10) 0.7513(3) 0.7469(8) 0.068(4) Uani 1 1 d . . . . .
H21A H 0.6544 0.7710 0.7015 0.081 Uiso 1 1 d R . . . .
H21B H 0.6346 0.7619 0.8116 0.081 Uiso 1 1 d R . . . .
C022 C 0.2602(9) -0.2081(4) 0.5271(9) 0.025(3) Uani 1 1 d . . . . .
O25 O 0.4227(10) 0.7380(3) 0.7776(7) 0.082(4) Uani 1 1 d . . . . .
H25A H 0.4121 0.7132 0.7818 0.099 Uiso 1 1 d R . . . .
H25B H 0.3785 0.7491 0.8244 0.099 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb01 O1 2.414(8) . ?
Tb01 O1B 2.417(7) . ?
Tb01 O0A 2.450(7) 3_465 ?
Tb01 O2 2.384(8) . ?
Tb01 O003 2.361(6) . ?
Tb01 O006 2.476(6) 3_455 ?
Tb01 O013 2.439(8) 3_465 ?
Tb01 C01J 2.750(12) . ?
Tb01 C01O 2.803(12) 3_465 ?
Tb01 O20 2.461(8) . ?
Tb01 H20B 2.0810 . ?
O1 C01J 1.280(14) . ?
O1B C019 1.316(12) . ?
C0A N00D 1.337(13) . ?
C0A C01E 1.413(15) . ?
C0A C01F 1.430(15) . ?
C0B C005 1.417(15) . ?
C0B C00X 1.406(15) . ?
C0B C014 1.421(15) . ?
C0 C00E 1.433(17) . ?
C0 C00N 1.410(17) . ?
C0 C010 1.402(17) . ?
N0 N007 1.354(15) . ?
N0 C00I 1.447(16) . ?
N0 C00W 1.407(15) . ?
O0A Tb01 2.450(7) 3_565 ?
O0A C01O 1.262(13) . ?
O1A Tb02 2.436(7) . ?
O1A C00K 1.274(13) . ?
O0 Tb02 2.400(8) 3_455 ?
O0 C022 1.273(14) . ?
O2 H2A 0.9300 . ?
O2 H2B 0.9300 . ?
Tb02 O0 2.400(8) 3 ?
Tb02 O004 2.401(6) 1_565 ?
Tb02 O9 2.398(6) . ?
Tb02 C00K 2.813(12) . ?
Tb02 O00T 2.442(7) . ?
Tb02 O01Q 2.425(7) . ?
Tb02 C01Z 2.788(11) . ?
Tb02 O21 2.453(10) . ?
Tb02 H21A 2.1530 . ?
Tb02 O25 2.438(9) . ?
O003 C01J 1.284(16) . ?
O004 Tb02 2.401(6) 1_545 ?
O004 C022 1.297(12) . ?
C005 N008 1.329(13) . ?
C005 C01S 1.416(14) . ?
O006 Tb01 2.476(6) 3 ?
O006 C019 1.300(13) . ?
N007 C00E 1.337(16) . ?
N008 H008 0.8600 . ?
N008 N00F 1.365(13) . ?
O9 C01Z 1.278(14) . ?
N00C N00D 1.347(12) . ?
N00C C016 1.402(15) . ?
N00C C01I 1.444(14) . ?
C00E C01P 1.414(15) . ?
N00F C00H 1.431(14) . ?
N00F C011 1.386(13) . ?
C00H C018 1.408(15) . ?
C00H C01G 1.400(15) . ?
C00I C015 1.384(16) . ?
C00I C01U 1.400(16) . ?
C00K O00T 1.284(13) . ?
C00K C01L 1.502(15) . ?
C00L C00S 1.406(15) . ?
C00L C00Z 1.413(14) . ?
C00L C01Z 1.467(15) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.355(15) . ?
C00M C01L 1.417(15) . ?
C00N H00N 0.9300 . ?
C00N C01C 1.369(16) . ?
C00Q H00Q 0.9300 . ?
C00Q C01F 1.402(15) . ?
C00Q C01Y 1.384(15) . ?
C00R H00R 0.9300 . ?
C00R C018 1.376(15) . ?
C00R C01A 1.402(14) . ?
C00S H00S 0.9300 . ?
C00S C014 1.354(15) . ?
C00U H00U 0.9300 . ?
C00U C01I 1.406(14) . ?
C00V H00V 0.9300 . ?
C00V C01F 1.426(15) . ?
C00V C01X 1.382(14) . ?
C00W H00W 0.9300 . ?
C00W C01P 1.335(16) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.359(15) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C01B 1.372(18) . ?
C011 H011 0.9300 . ?
C011 C01S 1.338(15) . ?
C012 H012 0.9300 . ?
C012 C01I 1.415(15) . ?
C012 C01V 1.381(14) . ?
O013 Tb01 2.439(8) 3_565 ?
O013 C01O 1.283(14) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01N 1.377(16) . ?
C016 H016 0.9300 . ?
C016 C01E 1.337(16) . ?
C017 C01D 1.395(15) . ?
C017 C01N 1.406(16) . ?
C017 C022 1.501(17) . ?
C018 H018 0.9300 . ?
C019 C01M 1.483(14) . ?
C01A C01K 1.409(15) . ?
C01A C01O 1.484(16) . ?
C01B H01B 0.9300 . ?
C01B C01H 1.415(16) . ?
C01C H01C 0.9300 . ?
C01C C01H 1.384(15) . ?
C01D H01D 0.9300 . ?
C01D C01U 1.383(15) . ?
C01E H01E 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01K 1.398(15) . ?
C01H C01J 1.473(16) . ?
C01K H01K 0.9300 . ?
C01L C01V 1.391(14) . ?
C01M C01X 1.406(14) . ?
C01M C01Y 1.411(15) . ?
C01N H01N 0.9300 . ?
C01O Tb01 2.803(12) 3_565 ?
C01P H01P 0.9300 . ?
O01Q C01Z 1.281(12) . ?
C01S H01S 0.9300 . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
O20 H20A 0.8543 . ?
O20 H20B 0.8490 . ?
O21 H21A 0.8537 . ?
O21 H21B 0.8904 . ?
O25 H25A 0.8498 . ?
O25 H25B 0.8501 . ?

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 Tb01 O1B 82.7(3) . . ?
O1 Tb01 O0A 76.6(3) . 3_465 ?
O1 Tb01 O006 80.7(3) . 3_455 ?
O1 Tb01 O013 130.0(3) . 3_465 ?
O1 Tb01 C01J 27.7(3) . . ?
O1 Tb01 C01O 102.9(3) . 3_465 ?
O1 Tb01 O20 117.6(3) . . ?
O1 Tb01 H20B 130.1 . . ?
O1B Tb01 O0A 79.0(2) . 3_465 ?
O1B Tb01 O006 151.1(3) . 3_455 ?
O1B Tb01 O013 82.5(3) . 3_465 ?
O1B Tb01 C01J 97.3(3) . . ?
O1B Tb01 C01O 77.3(3) . 3_465 ?
O1B Tb01 O20 68.2(3) . . ?
O1B Tb01 H20B 86.0 . . ?
O0A Tb01 O006 74.3(3) 3_465 3_455 ?
O0A Tb01 C01J 102.5(3) 3_465 . ?
O0A Tb01 C01O 26.7(3) 3_465 3_465 ?
O0A Tb01 O20 141.1(3) 3_465 . ?
O0A Tb01 H20B 147.5 3_465 . ?
O2 Tb01 O1 138.8(3) . . ?
O2 Tb01 O1B 132.6(3) . . ?
O2 Tb01 O0A 124.0(3) . 3_465 ?
O2 Tb01 O006 73.3(3) . 3_455 ?
O2 Tb01 O013 82.2(3) . 3_465 ?
O2 Tb01 C01J 113.9(3) . . ?
O2 Tb01 C01O 105.3(3) . 3_465 ?
O2 Tb01 O20 70.9(3) . . ?
O2 Tb01 H20B 51.5 . . ?
O003 Tb01 O1 55.2(3) . . ?
O003 Tb01 O1B 105.4(3) . . ?
O003 Tb01 O0A 129.8(3) . 3_465 ?
O003 Tb01 O2 90.2(4) . . ?
O003 Tb01 O006 84.0(2) . 3_455 ?
O003 Tb01 O013 171.6(3) . 3_465 ?
O003 Tb01 C01J 27.8(4) . . ?
O003 Tb01 C01O 156.4(4) . 3_465 ?
O003 Tb01 O20 80.5(3) . . ?
O003 Tb01 H20B 81.9 . . ?
O006 Tb01 C01J 78.3(3) 3_455 . ?
O006 Tb01 C01O 83.6(3) 3_455 3_465 ?
O006 Tb01 H20B 122.6 3_455 . ?
O013 Tb01 O0A 53.8(3) 3_465 3_465 ?
O013 Tb01 O006 90.4(3) 3_465 3_455 ?
O013 Tb01 C01J 156.0(3) 3_465 . ?
O013 Tb01 C01O 27.2(3) 3_465 3_465 ?
O013 Tb01 O20 100.2(3) 3_465 . ?
O013 Tb01 H20B 96.0 3_465 . ?
C01J Tb01 C01O 129.2(4) . 3_465 ?
C01J Tb01 H20B 108.0 . . ?
C01O Tb01 H20B 121.7 3_465 . ?
O20 Tb01 O006 140.7(3) . 3_455 ?
O20 Tb01 C01J 101.9(3) . . ?
O20 Tb01 C01O 121.1(3) . 3_465 ?
O20 Tb01 H20B 19.3 . . ?
C01J O1 Tb01 90.9(7) . . ?
C019 O1B Tb01 137.6(7) . . ?
N00D C0A C01E 110.3(10) . . ?
N00D C0A C01F 121.3(10) . . ?
C01E C0A C01F 128.5(10) . . ?
C005 C0B C014 120.0(10) . . ?
C00X C0B C005 121.6(11) . . ?
C00X C0B C014 118.4(10) . . ?
C00N C0 C00E 120.3(11) . . ?
C010 C0 C00E 121.1(12) . . ?
C010 C0 C00N 118.6(12) . . ?
N007 N0 C00I 119.7(10) . . ?
N007 N0 C00W 110.6(10) . . ?
C00W N0 C00I 129.7(10) . . ?
C01O O0A Tb01 92.4(7) . 3_565 ?
C00K O1A Tb02 93.3(7) . . ?
C022 O0 Tb02 130.7(7) . 3_455 ?
Tb01 O2 H2A 120.0 . . ?
Tb01 O2 H2B 120.0 . . ?
H2A O2 H2B 120.0 . . ?
O1A Tb02 C00K 26.9(3) . . ?
O1A Tb02 O00T 53.9(3) . . ?
O1A Tb02 C01Z 110.4(3) . . ?
O1A Tb02 O21 138.9(3) . . ?
O1A Tb02 H21A 152.2 . . ?
O1A Tb02 O25 103.5(4) . . ?
O0 Tb02 O1A 83.8(3) 3 . ?
O0 Tb02 O004 150.2(3) 3 1_565 ?
O0 Tb02 C00K 80.0(3) 3 . ?
O0 Tb02 O00T 81.2(3) 3 . ?
O0 Tb02 O01Q 74.7(3) 3 . ?
O0 Tb02 C01Z 81.3(3) 3 . ?
O0 Tb02 O21 74.9(4) 3 . ?
O0 Tb02 H21A 72.5 3 . ?
O0 Tb02 O25 138.7(3) 3 . ?
O004 Tb02 O1A 85.6(3) 1_565 . ?
O004 Tb02 C00K 102.0(3) 1_565 . ?
O004 Tb02 O00T 114.2(3) 1_565 . ?
O004 Tb02 O01Q 76.4(3) 1_565 . ?
O004 Tb02 C01Z 76.4(3) 1_565 . ?
O004 Tb02 O21 128.5(4) 1_565 . ?
O004 Tb02 H21A 122.2 1_565 . ?
O004 Tb02 O25 70.9(3) 1_565 . ?
O9 Tb02 O1A 137.7(3) . . ?
O9 Tb02 O0 86.9(3) . 3 ?
O9 Tb02 O004 82.4(2) . 1_565 ?
O9 Tb02 C00K 160.5(3) . . ?
O9 Tb02 O00T 162.3(3) . . ?
O9 Tb02 O01Q 54.5(3) . . ?
O9 Tb02 C01Z 27.2(3) . . ?
O9 Tb02 O21 76.4(3) . . ?
O9 Tb02 H21A 56.8 . . ?
O9 Tb02 O25 110.5(4) . . ?
C00K Tb02 H21A 130.5 . . ?
O00T Tb02 C00K 27.1(3) . . ?
O00T Tb02 C01Z 157.7(3) . . ?
O00T Tb02 O21 87.9(3) . . ?
O00T Tb02 H21A 106.9 . . ?
O01Q Tb02 O1A 83.3(3) . . ?
O01Q Tb02 C00K 107.7(3) . . ?
O01Q Tb02 O00T 132.8(2) . . ?
O01Q Tb02 C01Z 27.3(3) . . ?
O01Q Tb02 O21 122.6(3) . . ?
O01Q Tb02 H21A 103.6 . . ?
O01Q Tb02 O25 145.9(3) . . ?
C01Z Tb02 C00K 134.9(3) . . ?
C01Z Tb02 H21A 80.7 . . ?
O21 Tb02 C00K 113.3(3) . . ?
O21 Tb02 C01Z 100.7(3) . . ?
O21 Tb02 H21A 20.0 . . ?
O25 Tb02 C00K 88.8(4) . . ?
O25 Tb02 O00T 71.8(3) . . ?
O25 Tb02 C01Z 130.2(3) . . ?
O25 Tb02 O21 73.5(4) . . ?
O25 Tb02 H21A 86.0 . . ?
C01J O003 Tb01 93.2(7) . . ?
C022 O004 Tb02 139.4(8) . 1_545 ?
N008 C005 C0B 121.0(11) . . ?
N008 C005 C01S 109.5(9) . . ?
C01S C005 C0B 129.4(10) . . ?
C019 O006 Tb01 143.2(8) . 3 ?
C00E N007 N0 105.6(10) . . ?
C005 N008 H008 126.7 . . ?
C005 N008 N00F 106.6(10) . . ?
N00F N008 H008 126.7 . . ?
C01Z O9 Tb02 93.6(6) . . ?
N00D N00C C016 111.4(9) . . ?
N00D N00C C01I 121.1(10) . . ?
C016 N00C C01I 127.5(10) . . ?
C0A N00D N00C 105.4(9) . . ?
N007 C00E C0 119.5(11) . . ?
N007 C00E C01P 110.6(10) . . ?
C01P C00E C0 129.9(10) . . ?
N008 N00F C00H 119.8(9) . . ?
N008 N00F C011 109.8(9) . . ?
C011 N00F C00H 130.3(10) . . ?
C018 C00H N00F 121.4(10) . . ?
C01G C00H N00F 118.9(10) . . ?
C01G C00H C018 119.7(10) . . ?
C015 C00I N0 120.5(11) . . ?
C015 C00I C01U 121.4(11) . . ?
C01U C00I N0 118.1(11) . . ?
O1A C00K Tb02 59.8(6) . . ?
O1A C00K O00T 119.7(11) . . ?
O1A C00K C01L 121.8(10) . . ?
O00T C00K Tb02 60.1(6) . . ?
O00T C00K C01L 118.5(10) . . ?
C01L C00K Tb02 175.4(8) . . ?
C00S C00L C00Z 118.6(10) . . ?
C00S C00L C01Z 119.7(10) . . ?
C00Z C00L C01Z 121.4(10) . . ?
C00U C00M H00M 119.6 . . ?
C00U C00M C01L 120.9(10) . . ?
C01L C00M H00M 119.6 . . ?
C0 C00N H00N 119.7 . . ?
C01C C00N C0 120.7(11) . . ?
C01C C00N H00N 119.7 . . ?
C01F C00Q H00Q 119.9 . . ?
C01Y C00Q H00Q 119.9 . . ?
C01Y C00Q C01F 120.1(11) . . ?
C018 C00R H00R 119.8 . . ?
C018 C00R C01A 120.4(10) . . ?
C01A C00R H00R 119.8 . . ?
C00L C00S H00S 119.5 . . ?
C014 C00S C00L 121.0(11) . . ?
C014 C00S H00S 119.5 . . ?
C00K O00T Tb02 92.7(7) . . ?
C00M C00U H00U 119.6 . . ?
C00M C00U C01I 120.8(11) . . ?
C01I C00U H00U 119.6 . . ?
C01F C00V H00V 119.6 . . ?
C01X C00V H00V 119.6 . . ?
C01X C00V C01F 120.8(10) . . ?
N0 C00W H00W 126.8 . . ?
C01P C00W N0 106.5(10) . . ?
C01P C00W H00W 126.8 . . ?
C0B C00X H00X 119.6 . . ?
C00Z C00X C0B 120.8(11) . . ?
C00Z C00X H00X 119.6 . . ?
C00L C00Z H00Z 119.7 . . ?
C00X C00Z C00L 120.5(10) . . ?
C00X C00Z H00Z 119.7 . . ?
C0 C010 H010 119.8 . . ?
C01B C010 C0 120.4(12) . . ?
C01B C010 H010 119.8 . . ?
N00F C011 H011 126.4 . . ?
C01S C011 N00F 107.1(10) . . ?
C01S C011 H011 126.4 . . ?
C01I C012 H012 119.9 . . ?
C01V C012 H012 119.9 . . ?
C01V C012 C01I 120.1(10) . . ?
C01O O013 Tb01 92.4(7) . 3_565 ?
C0B C014 H014 119.8 . . ?
C00S C014 C0B 120.4(10) . . ?
C00S C014 H014 119.8 . . ?
C00I C015 H015 119.9 . . ?
C01N C015 C00I 120.3(11) . . ?
C01N C015 H015 119.9 . . ?
N00C C016 H016 127.1 . . ?
C01E C016 N00C 105.8(10) . . ?
C01E C016 H016 127.1 . . ?
C01D C017 C01N 119.7(11) . . ?
C01D C017 C022 120.2(11) . . ?
C01N C017 C022 120.1(10) . . ?
C00H C018 H018 119.5 . . ?
C00R C018 C00H 121.1(10) . . ?
C00R C018 H018 119.5 . . ?
O1B C019 C01M 115.9(10) . . ?
O006 C019 O1B 123.9(9) . . ?
O006 C019 C01M 120.2(9) . . ?
C00R C01A C01K 118.1(10) . . ?
C00R C01A C01O 120.2(10) . . ?
C01K C01A C01O 121.5(10) . . ?
C010 C01B H01B 119.8 . . ?
C010 C01B C01H 120.4(12) . . ?
C01H C01B H01B 119.8 . . ?
C00N C01C H01C 119.6 . . ?
C00N C01C C01H 120.8(11) . . ?
C01H C01C H01C 119.6 . . ?
C017 C01D H01D 119.4 . . ?
C01U C01D C017 121.2(11) . . ?
C01U C01D H01D 119.4 . . ?
C0A C01E H01E 126.4 . . ?
C016 C01E C0A 107.2(10) . . ?
C016 C01E H01E 126.4 . . ?
C00Q C01F C0A 120.1(10) . . ?
C00Q C01F C00V 118.6(10) . . ?
C00V C01F C0A 121.3(10) . . ?
C00H C01G H01G 120.8 . . ?
C01K C01G C00H 118.5(11) . . ?
C01K C01G H01G 120.8 . . ?
C01B C01H C01J 121.2(11) . . ?
C01C C01H C01B 119.0(11) . . ?
C01C C01H C01J 119.6(11) . . ?
C00U C01I N00C 121.7(10) . . ?
C00U C01I C012 118.7(10) . . ?
C012 C01I N00C 119.6(10) . . ?
O1 C01J Tb01 61.4(6) . . ?
O1 C01J O003 119.3(11) . . ?
O1 C01J C01H 121.5(11) . . ?
O003 C01J Tb01 59.0(5) . . ?
O003 C01J C01H 119.1(11) . . ?
C01H C01J Tb01 167.6(8) . . ?
C01A C01K H01K 119.0 . . ?
C01G C01K C01A 122.0(11) . . ?
C01G C01K H01K 119.0 . . ?
C00M C01L C00K 121.8(10) . . ?
C01V C01L C00K 119.3(10) . . ?
C01V C01L C00M 118.8(10) . . ?
C01X C01M C019 119.9(10) . . ?
C01X C01M C01Y 118.5(9) . . ?
C01Y C01M C019 121.5(9) . . ?
C015 C01N C017 119.3(11) . . ?
C015 C01N H01N 120.3 . . ?
C017 C01N H01N 120.3 . . ?
O0A C01O Tb01 60.8(6) . 3_565 ?
O0A C01O O013 120.6(12) . . ?
O0A C01O C01A 120.2(10) . . ?
O013 C01O Tb01 60.4(7) . 3_565 ?
O013 C01O C01A 119.2(11) . . ?
C01A C01O Tb01 169.9(8) . 3_565 ?
C00E C01P H01P 126.6 . . ?
C00W C01P C00E 106.8(10) . . ?
C00W C01P H01P 126.6 . . ?
C01Z O01Q Tb02 92.3(6) . . ?
C005 C01S H01S 126.5 . . ?
C011 C01S C005 107.0(9) . . ?
C011 C01S H01S 126.5 . . ?
C00I C01U H01U 121.0 . . ?
C01D C01U C00I 118.1(11) . . ?
C01D C01U H01U 121.0 . . ?
C012 C01V C01L 120.7(10) . . ?
C012 C01V H01V 119.6 . . ?
C01L C01V H01V 119.6 . . ?
C00V C01X C01M 120.5(10) . . ?
C00V C01X H01X 119.8 . . ?
C01M C01X H01X 119.8 . . ?
C00Q C01Y C01M 121.5(10) . . ?
C00Q C01Y H01Y 119.3 . . ?
C01M C01Y H01Y 119.3 . . ?
O9 C01Z Tb02 59.1(5) . . ?
O9 C01Z C00L 120.2(9) . . ?
O9 C01Z O01Q 119.1(10) . . ?
C00L C01Z Tb02 171.8(8) . . ?
O01Q C01Z Tb02 60.3(5) . . ?
O01Q C01Z C00L 120.6(10) . . ?
Tb01 O20 H20A 109.2 . . ?
Tb01 O20 H20B 54.2 . . ?
H20A O20 H20B 125.9 . . ?
Tb02 O21 H21A 59.7 . . ?
Tb02 O21 H21B 110.6 . . ?
H21A O21 H21B 100.0 . . ?
O0 C022 O004 125.1(11) . . ?
O0 C022 C017 116.5(10) . . ?
O004 C022 C017 118.4(10) . . ?
Tb02 O25 H25A 107.8 . . ?
Tb02 O25 H25B 139.8 . . ?
H25A O25 H25B 107.7 . . ?

_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_TbPDBA-9
_database_code_depnum_ccdc_archive 'CCDC 1968061'
loop_
_audit_author_name
_audit_author_address
'Dan Yue'
;Henan University of Engineering
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11 N2 O6 Tb'
_chemical_formula_weight         510.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.4278(5)
_cell_length_b                   12.1359(3)
_cell_length_c                   7.4214(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.6440(10)
_cell_angle_gamma                90
_cell_volume                     1567.97(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8566
_cell_measurement_theta_min      2.3395
_cell_measurement_theta_max      25.938

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.553
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16659
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.170
_diffrn_reflns_theta_max         26.084
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3068
_reflns_number_gt                2679
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0421P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_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         3068
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_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 -0.98910(2) 0.17348(2) 0.06882(3) 0.01602(10) Uani 1 1 d . . . . .
O1 O -0.91839(19) 0.3289(2) -0.1342(5) 0.0245(8) Uani 1 1 d . . . . .
O4 O -0.10673(18) 0.2502(3) -0.0382(4) 0.0284(8) Uani 1 1 d . . . . .
O5 O -0.9957(2) 0.1562(2) -0.2712(5) 0.0260(8) Uani 1 1 d . . . . .
O6 O -0.85987(19) 0.1901(3) 0.0024(5) 0.0339(9) Uani 1 1 d . . . . .
O8 O -0.07559(17) 0.3838(3) -0.2279(4) 0.0235(7) Uani 1 1 d . . . . .
O29 O -1.04805(17) 0.0194(3) -0.1338(4) 0.0230(7) Uani 1 1 d . . . . .
N1 N -0.4976(2) 0.3966(3) -0.1818(6) 0.0258(9) Uani 1 1 d . . . . .
N2 N -0.5611(2) 0.4599(3) -0.2092(6) 0.0320(10) Uani 1 1 d . . . . .
C3 C -0.4389(2) 0.4612(4) -0.2306(6) 0.0186(9) Uani 1 1 d . . . . .
C4 C -0.4662(3) 0.5642(4) -0.2856(8) 0.0343(12) Uani 1 1 d . . . . .
H4 H -0.4368 0.6231 -0.3232 0.041 Uiso 1 1 calc R U . . .
C5 C -0.3607(2) 0.4246(4) -0.2117(7) 0.0219(10) Uani 1 1 d . . . . .
C6 C -0.3032(3) 0.4849(4) -0.2913(7) 0.0289(11) Uani 1 1 d . . . . .
H6 H -0.3162 0.5466 -0.3606 0.035 Uiso 1 1 calc R U . . .
C7 C -0.6427(3) 0.3199(4) -0.0703(7) 0.0240(11) Uani 1 1 d . . . . .
H7 H -0.5988 0.2837 -0.0255 0.029 Uiso 1 1 calc R U . . .
C8 C -0.1244(3) 0.3294(3) -0.1433(7) 0.0209(10) Uani 1 1 d . . . . .
C9 C -0.7140(3) 0.2773(4) -0.0389(6) 0.0237(10) Uani 1 1 d . . . . .
H9 H -0.7180 0.2123 0.0264 0.028 Uiso 1 1 calc R U . . .
C10 C -0.2649(3) 0.3004(4) -0.0885(7) 0.0251(11) Uani 1 1 d . . . . .
H10 H -0.2519 0.2382 -0.0205 0.030 Uiso 1 1 calc R U . . .
C11 C -0.8569(3) 0.2807(4) -0.0784(6) 0.0212(10) Uani 1 1 d . . . . .
C12 C -0.7807(3) 0.3312(3) -0.1046(7) 0.0210(10) Uani 1 1 d . . . . .
C13 C -0.2071(2) 0.3615(4) -0.1664(6) 0.0201(9) Uani 1 1 d . . . . .
C15 C -0.2273(3) 0.4541(4) -0.2681(7) 0.0261(11) Uani 1 1 d . . . . .
H15 H -0.1894 0.4954 -0.3209 0.031 Uiso 1 1 calc R U . . .
C16 C -0.7019(3) 0.4735(4) -0.2280(6) 0.0231(10) Uani 1 1 d . . . . .
H16 H -0.6978 0.5398 -0.2897 0.028 Uiso 1 1 calc R U . . .
C17 C -0.3411(3) 0.3312(4) -0.1114(8) 0.0270(12) Uani 1 1 d . . . . .
H17 H -0.3791 0.2895 -0.0597 0.032 Uiso 1 1 calc R U . . .
C18 C -1.0318(3) 0.0672(4) -0.2757(7) 0.0227(10) Uani 1 1 d . . . . .
H18 H -1.0467 0.0361 -0.3865 0.027 Uiso 1 1 calc R U . . .
C20 C -0.5426(3) 0.5628(4) -0.2743(8) 0.0329(12) Uani 1 1 d . . . . .
H20 H -0.5765 0.6197 -0.3044 0.040 Uiso 1 1 calc R U . . .
C28 C -0.6358(3) 0.4170(4) -0.1686(7) 0.0218(10) Uani 1 1 d . . . . .
C30 C -0.7735(3) 0.4309(4) -0.1950(6) 0.0226(10) Uani 1 1 d . . . . .
H30 H -0.8173 0.4694 -0.2337 0.027 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 O8 2.289(3) 4_466 ?
Tb1 O6 2.336(3) . ?
Tb1 O4 2.356(3) 1_455 ?
Tb1 O5 2.390(3) 4_566 ?
Tb1 O29 2.471(3) 3_355 ?
Tb1 O1 2.475(4) 4_566 ?
Tb1 O5 2.529(4) . ?
Tb1 O29 2.583(3) . ?
Tb1 O1 2.742(3) . ?
Tb1 C11 2.904(5) . ?
Tb1 C18 2.929(5) . ?
O1 C11 1.274(6) . ?
O1 Tb1 2.475(4) 4_565 ?
O4 C8 1.267(5) . ?
O4 Tb1 2.356(3) 1_655 ?
O5 C18 1.249(5) . ?
O5 Tb1 2.390(3) 4_565 ?
O6 C11 1.254(6) . ?
O8 C8 1.267(6) . ?
O8 Tb1 2.289(3) 4_665 ?
O29 C18 1.246(6) . ?
O29 Tb1 2.471(3) 3_355 ?
N1 C3 1.350(6) . ?
N1 N2 1.355(5) . ?
N2 C20 1.382(7) . ?
N2 C28 1.447(6) . ?
C3 C4 1.392(7) . ?
C3 C5 1.435(6) . ?
C4 C20 1.338(7) . ?
C4 H4 0.9300 . ?
C5 C17 1.390(7) . ?
C5 C6 1.395(7) . ?
C6 C15 1.377(6) . ?
C6 H6 0.9300 . ?
C7 C9 1.376(6) . ?
C7 C28 1.394(6) . ?
C7 H7 0.9300 . ?
C8 C13 1.495(6) . ?
C9 C12 1.401(6) . ?
C9 H9 0.9300 . ?
C10 C17 1.382(7) . ?
C10 C13 1.397(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.483(6) . ?
C12 C30 1.392(6) . ?
C13 C15 1.390(6) . ?
C15 H15 0.9300 . ?
C16 C30 1.382(6) . ?
C16 C28 1.394(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C30 H30 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
O8 Tb1 O6 146.68(12) 4_466 . ?
O8 Tb1 O4 75.70(11) 4_466 1_455 ?
O6 Tb1 O4 136.64(12) . 1_455 ?
O8 Tb1 O5 83.52(12) 4_466 4_566 ?
O6 Tb1 O5 95.68(13) . 4_566 ?
O4 Tb1 O5 76.38(12) 1_455 4_566 ?
O8 Tb1 O29 75.99(11) 4_466 3_355 ?
O6 Tb1 O29 82.92(11) . 3_355 ?
O4 Tb1 O29 131.02(11) 1_455 3_355 ?
O5 Tb1 O29 137.81(11) 4_566 3_355 ?
O8 Tb1 O1 74.07(11) 4_466 4_566 ?
O6 Tb1 O1 75.14(12) . 4_566 ?
O4 Tb1 O1 134.00(11) 1_455 4_566 ?
O5 Tb1 O1 66.50(11) 4_566 4_566 ?
O29 Tb1 O1 72.52(10) 3_355 4_566 ?
O8 Tb1 O5 129.12(11) 4_466 . ?
O6 Tb1 O5 78.28(13) . . ?
O4 Tb1 O5 72.40(11) 1_455 . ?
O5 Tb1 O5 124.51(9) 4_566 . ?
O29 Tb1 O5 96.64(10) 3_355 . ?
O1 Tb1 O5 152.28(12) 4_566 . ?
O8 Tb1 O29 84.68(11) 4_466 . ?
O6 Tb1 O29 107.54(12) . . ?
O4 Tb1 O29 76.88(11) 1_455 . ?
O5 Tb1 O29 152.70(11) 4_566 . ?
O29 Tb1 O29 61.40(12) 3_355 . ?
O1 Tb1 O29 132.71(9) 4_566 . ?
O5 Tb1 O29 50.24(10) . . ?
O8 Tb1 O1 153.81(10) 4_466 . ?
O6 Tb1 O1 50.40(10) . . ?
O4 Tb1 O1 87.08(11) 1_455 . ?
O5 Tb1 O1 73.21(11) 4_566 . ?
O29 Tb1 O1 129.71(10) 3_355 . ?
O1 Tb1 O1 106.23(10) 4_566 . ?
O5 Tb1 O1 60.65(10) . . ?
O29 Tb1 O1 110.78(10) . . ?
O8 Tb1 C11 160.44(12) 4_466 . ?
O6 Tb1 C11 24.80(12) . . ?
O4 Tb1 C11 112.93(12) 1_455 . ?
O5 Tb1 C11 81.76(13) 4_566 . ?
O29 Tb1 C11 107.02(12) 3_355 . ?
O1 Tb1 C11 88.23(12) 4_566 . ?
O5 Tb1 C11 70.26(12) . . ?
O29 Tb1 C11 113.99(11) . . ?
O1 Tb1 C11 25.89(11) . . ?
O8 Tb1 C18 107.04(12) 4_466 . ?
O6 Tb1 C18 93.58(14) . . ?
O4 Tb1 C18 72.41(12) 1_455 . ?
O5 Tb1 C18 143.01(12) 4_566 . ?
O29 Tb1 C18 78.86(11) 3_355 . ?
O1 Tb1 C18 150.23(11) 4_566 . ?
O5 Tb1 C18 25.11(11) . . ?
O29 Tb1 C18 25.14(11) . . ?
O1 Tb1 C18 85.74(12) . . ?
C11 Tb1 C18 92.45(13) . . ?
C11 O1 Tb1 131.4(3) . 4_565 ?
C11 O1 Tb1 84.1(3) . . ?
Tb1 O1 Tb1 105.26(11) 4_565 . ?
C8 O4 Tb1 133.7(3) . 1_655 ?
C18 O5 Tb1 140.4(3) . 4_565 ?
C18 O5 Tb1 95.7(3) . . ?
Tb1 O5 Tb1 115.02(13) 4_565 . ?
C11 O6 Tb1 103.8(3) . . ?
C8 O8 Tb1 130.3(3) . 4_665 ?
C18 O29 Tb1 122.5(3) . 3_355 ?
C18 O29 Tb1 93.2(3) . . ?
Tb1 O29 Tb1 118.60(12) 3_355 . ?
C3 N1 N2 104.7(4) . . ?
N1 N2 C20 111.2(4) . . ?
N1 N2 C28 120.1(4) . . ?
C20 N2 C28 128.6(4) . . ?
N1 C3 C4 110.4(4) . . ?
N1 C3 C5 121.4(4) . . ?
C4 C3 C5 128.1(4) . . ?
C20 C4 C3 107.2(5) . . ?
C20 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
C17 C5 C6 119.4(4) . . ?
C17 C5 C3 121.0(4) . . ?
C6 C5 C3 119.6(4) . . ?
C15 C6 C5 120.6(4) . . ?
C15 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C9 C7 C28 120.4(4) . . ?
C9 C7 H7 119.8 . . ?
C28 C7 H7 119.8 . . ?
O8 C8 O4 123.4(4) . . ?
O8 C8 C13 118.3(4) . . ?
O4 C8 C13 118.3(4) . . ?
C7 C9 C12 120.4(4) . . ?
C7 C9 H9 119.8 . . ?
C12 C9 H9 119.8 . . ?
C17 C10 C13 120.8(5) . . ?
C17 C10 H10 119.6 . . ?
C13 C10 H10 119.6 . . ?
O6 C11 O1 120.3(4) . . ?
O6 C11 C12 118.8(4) . . ?
O1 C11 C12 120.8(4) . . ?
O6 C11 Tb1 51.4(2) . . ?
O1 C11 Tb1 70.0(2) . . ?
C12 C11 Tb1 164.9(3) . . ?
C30 C12 C9 118.8(4) . . ?
C30 C12 C11 121.6(4) . . ?
C9 C12 C11 119.6(4) . . ?
C15 C13 C10 119.0(4) . . ?
C15 C13 C8 119.4(4) . . ?
C10 C13 C8 121.6(4) . . ?
C6 C15 C13 120.3(4) . . ?
C6 C15 H15 119.8 . . ?
C13 C15 H15 119.8 . . ?
C30 C16 C28 120.0(4) . . ?
C30 C16 H16 120.0 . . ?
C28 C16 H16 120.0 . . ?
C10 C17 C5 119.8(4) . . ?
C10 C17 H17 120.1 . . ?
C5 C17 H17 120.1 . . ?
O29 C18 O5 120.8(4) . . ?
O29 C18 Tb1 61.7(2) . . ?
O5 C18 Tb1 59.2(3) . . ?
O29 C18 H18 119.6 . . ?
O5 C18 H18 119.6 . . ?
Tb1 C18 H18 177.5 . . ?
C4 C20 N2 106.4(5) . . ?
C4 C20 H20 126.8 . . ?
N2 C20 H20 126.8 . . ?
C16 C28 C7 119.4(4) . . ?
C16 C28 N2 119.7(4) . . ?
C7 C28 N2 120.9(4) . . ?
C16 C30 C12 120.8(4) . . ?
C16 C30 H30 119.6 . . ?
C12 C30 H30 119.6 . . ?

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
C3 N1 N2 C20 0.0(6) . . . . ?
C3 N1 N2 C28 -179.3(4) . . . . ?
N2 N1 C3 C4 0.7(6) . . . . ?
N2 N1 C3 C5 176.7(4) . . . . ?
N1 C3 C4 C20 -1.2(7) . . . . ?
C5 C3 C4 C20 -176.9(5) . . . . ?
N1 C3 C5 C17 -12.6(7) . . . . ?
C4 C3 C5 C17 162.7(5) . . . . ?
N1 C3 C5 C6 169.0(5) . . . . ?
C4 C3 C5 C6 -15.7(8) . . . . ?
C17 C5 C6 C15 -1.3(8) . . . . ?
C3 C5 C6 C15 177.1(5) . . . . ?
Tb1 O8 C8 O4 58.8(6) 4_665 . . . ?
Tb1 O8 C8 C13 -122.2(4) 4_665 . . . ?
Tb1 O4 C8 O8 4.9(7) 1_655 . . . ?
Tb1 O4 C8 C13 -174.1(3) 1_655 . . . ?
C28 C7 C9 C12 -0.3(8) . . . . ?
Tb1 O6 C11 O1 -12.8(5) . . . . ?
Tb1 O6 C11 C12 166.1(3) . . . . ?
Tb1 O1 C11 O6 -94.6(5) 4_565 . . . ?
Tb1 O1 C11 O6 10.6(4) . . . . ?
Tb1 O1 C11 C12 86.6(5) 4_565 . . . ?
Tb1 O1 C11 C12 -168.2(4) . . . . ?
Tb1 O1 C11 Tb1 -105.2(3) 4_565 . . . ?
C7 C9 C12 C30 -2.8(7) . . . . ?
C7 C9 C12 C11 176.5(5) . . . . ?
O6 C11 C12 C30 179.3(5) . . . . ?
O1 C11 C12 C30 -1.9(7) . . . . ?
Tb1 C11 C12 C30 -134.6(11) . . . . ?
O6 C11 C12 C9 -0.1(7) . . . . ?
O1 C11 C12 C9 178.8(4) . . . . ?
Tb1 C11 C12 C9 46.1(14) . . . . ?
C17 C10 C13 C15 -0.2(8) . . . . ?
C17 C10 C13 C8 -180.0(5) . . . . ?
O8 C8 C13 C15 -4.7(7) . . . . ?
O4 C8 C13 C15 174.4(4) . . . . ?
O8 C8 C13 C10 175.1(4) . . . . ?
O4 C8 C13 C10 -5.8(7) . . . . ?
C5 C6 C15 C13 0.7(8) . . . . ?
C10 C13 C15 C6 0.1(7) . . . . ?
C8 C13 C15 C6 179.9(5) . . . . ?
C13 C10 C17 C5 -0.5(8) . . . . ?
C6 C5 C17 C10 1.3(8) . . . . ?
C3 C5 C17 C10 -177.1(5) . . . . ?
Tb1 O29 C18 O5 -124.6(4) 3_355 . . . ?
Tb1 O29 C18 O5 2.5(5) . . . . ?
Tb1 O29 C18 Tb1 -127.2(3) 3_355 . . . ?
Tb1 O5 C18 O29 -144.4(4) 4_565 . . . ?
Tb1 O5 C18 O29 -2.6(5) . . . . ?
Tb1 O5 C18 Tb1 -141.8(5) 4_565 . . . ?
C3 C4 C20 N2 1.2(7) . . . . ?
N1 N2 C20 C4 -0.8(6) . . . . ?
C28 N2 C20 C4 178.5(5) . . . . ?
C30 C16 C28 C7 -2.5(7) . . . . ?
C30 C16 C28 N2 177.8(4) . . . . ?
C9 C7 C28 C16 3.0(7) . . . . ?
C9 C7 C28 N2 -177.2(5) . . . . ?
N1 N2 C28 C16 -168.0(4) . . . . ?
C20 N2 C28 C16 12.8(8) . . . . ?
N1 N2 C28 C7 12.2(7) . . . . ?
C20 N2 C28 C7 -167.0(5) . . . . ?
C28 C16 C30 C12 -0.7(7) . . . . ?
C9 C12 C30 C16 3.3(7) . . . . ?
C11 C12 C30 C16 -176.0(4) . . . . ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.290

_shelxl_version_number           2013-2

