# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_220928a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2212905'
loop_
_audit_author_name
_audit_author_address
'Yanhong Liu'
;Tongji University
China
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H92 N4 O20 Tb3'
_chemical_formula_sum            'C124 H92 N4 O20 Tb3'
_chemical_formula_weight         2434.77
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.4193(6)
_cell_length_b                   36.0272(15)
_cell_length_c                   13.3410(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.876(2)
_cell_angle_gamma                90
_cell_volume                     5647.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.663
_cell_measurement_theta_min      2.849
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.8236.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2438
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            99602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.705
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8485
_reflns_number_total             10825
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.511
_refine_diff_density_min         -2.849
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10825
_refine_ls_number_restraints     2294
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0975P)²+43.0603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2290
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9790(5)
 0.0210(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O9-C57 = O9-C57' = O10-C60 = O11-C63
 1.24 with sigma of 0.01
 N1-C57 = N1-C57' = N2-C60 = N3-C63
 1.33 with sigma of 0.01
 N1-C58 = N1-C59 = N2-C61 = N2-C62 = N3-C64 = N3-C65
 1.47 with sigma of 0.02
 O10-N2 = O11-N3 = O9-N1'
 2.13 with sigma of 0.02
 N1'-C58' = N1'-C59'
 1.47 with sigma of 0.02
 C60-C61 = C60-C62 = C63-C64 = C63-C65 = C57'-C58' = C57'-C59'
 2.45 with sigma of 0.02
 C61-C62 = C64-C65 = C58'-C59'
 2.49 with sigma of 0.02
 Tb2-O10 = Tb2-O11
 2.3 with sigma of 0.02
 Tb2-C60
 3.1 with sigma of 0.01
4. Restrained planarity
 O10, N2, C60, C61, C62, Tb2
 with sigma of 0.02
 O11, N3, C63, C64, C65, Tb2
 with sigma of 0.02
 O9, N1', C57', C58', C59'
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
6. Others
 Sof(N1')=Sof(C57')=Sof(H57')=Sof(C58')=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C59')=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(1)
 Sof(N1)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
 Fixed Sof: Tb2(0.5) N2(0.5) N3(0.5) O10(0.5) O11(0.5) C60(0.5) H60(0.5)
 C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5)
 C63(0.5) H63(0.5) C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C65(0.5) H65A(0.5)
 H65B(0.5) H65C(0.5)
 Fixed Z: N2(0.64289)
7.a Me refined with riding coordinates:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C58'(H58D,H58E,H58F),
 C59'(H59D,H59E,H59F)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40),
 C41(H41), C45(H45), C46(H46), C48(H48), C49(H49), C52(H52), C53(H53), C55(H55),
  C56(H56), C57(H57), C60(H60), C63(H63), C57'(H57')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.82061(4) 0.49552(2) 0.41599(5) 0.0621(2) Uani 1 1 d . U . . .
Tb2 Tb 0.45998(14) 1.00089(4) 0.49143(15) 0.1110(8) Uani 0.5 1 d D U P . .
N1 N 0.5244(15) 0.4463(6) 0.4653(19) 0.143(5) Uani 0.704(10) 1 d D U P A 1
N1' N 0.731(3) 0.4702(7) 0.6566(18) 0.139(7) Uani 0.296(10) 1 d D U P A 2
N2 N 0.3181(15) 1.0762(6) 0.642890 0.253(12) Uani 0.5 1 d D U P B -1
N3 N 0.8139(18) 0.9642(8) 0.5949(18) 0.238(12) Uani 0.5 1 d D U P C -1
O1 O 0.6672(6) 0.5342(2) 0.3269(7) 0.0791(19) Uani 1 1 d . U . . .
O2 O 0.5348(10) 0.5324(3) 0.1519(9) 0.142(4) Uani 1 1 d . U . . .
O3 O 0.4211(10) 0.9518(2) 0.3882(8) 0.137(4) Uani 1 1 d . U . . .
O4 O 0.2814(7) 0.9504(2) 0.2113(7) 0.095(3) Uani 1 1 d . U . . .
O5 O 0.9152(7) 0.45389(19) 0.5644(7) 0.0821(19) Uani 1 1 d . U . . .
O6 O 1.1047(7) 0.45336(17) 0.6335(7) 0.0746(18) Uani 1 1 d . U . . .
O7 O 1.1434(7) 0.03626(17) 0.9328(6) 0.0756(19) Uani 1 1 d . U . . .
O8 O 0.9609(7) 0.03360(19) 0.8862(7) 0.082(2) Uani 1 1 d . U . . .
O9 O 0.6886(8) 0.4748(3) 0.4798(9) 0.110(3) Uani 1 1 d D U . . .
O10 O 0.355(2) 1.0445(6) 0.5279(18) 0.225(10) Uani 0.5 1 d D U P B -1
O11 O 0.6373(16) 0.9762(7) 0.5390(13) 0.197(8) Uani 0.5 1 d D U P C -1
C1 C 0.5050(7) 0.7057(2) 0.2501(7) 0.0466(16) Uani 1 1 d . U . . .
C2 C 0.4447(6) 0.7190(3) 0.3054(7) 0.0482(16) Uani 1 1 d . U . . .
C3 C 0.3985(7) 0.6937(3) 0.3557(7) 0.0565(19) Uani 1 1 d . U . . .
H3 H 0.406392 0.667678 0.350627 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3430(8) 0.7075(3) 0.4111(8) 0.065(2) Uani 1 1 d . U . . .
H4 H 0.312904 0.690547 0.444229 0.078 Uiso 1 1 calc R U . . .
C5 C 0.3292(7) 0.7454(3) 0.4203(8) 0.064(2) Uani 1 1 d . U . . .
H5 H 0.290965 0.753793 0.460256 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3694(7) 0.7704(3) 0.3732(7) 0.0559(18) Uani 1 1 d . U . . .
H6 H 0.358458 0.796216 0.378917 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4288(6) 0.7578(2) 0.3143(7) 0.0477(16) Uani 1 1 d . U . . .
C8 C 0.4738(7) 0.7834(3) 0.2647(7) 0.0512(17) Uani 1 1 d . U . . .
C9 C 0.5344(6) 0.7703(2) 0.2106(6) 0.0457(16) Uani 1 1 d . U . . .
C10 C 0.5843(7) 0.7952(3) 0.1636(7) 0.0549(19) Uani 1 1 d . U . . .
H10 H 0.577947 0.821246 0.170268 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6405(8) 0.7820(3) 0.1096(8) 0.060(2) Uani 1 1 d . U . . .
H11 H 0.671884 0.799010 0.078036 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6534(7) 0.7445(3) 0.0992(7) 0.057(2) Uani 1 1 d . U . . .
H12 H 0.693452 0.736247 0.060962 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6095(7) 0.7191(3) 0.1431(7) 0.0505(17) Uani 1 1 d . U . . .
H13 H 0.618694 0.693332 0.134749 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5492(6) 0.7313(2) 0.2021(7) 0.0458(16) Uani 1 1 d . U . . .
C15 C 0.5956(10) 0.5495(3) 0.2402(10) 0.080(3) Uani 1 1 d . U . . .
C16 C 0.5694(8) 0.5899(3) 0.2425(8) 0.064(2) Uani 1 1 d . U . . .
C17 C 0.4854(10) 0.6079(3) 0.1476(10) 0.083(3) Uani 1 1 d . U . . .
H17 H 0.442678 0.594291 0.078753 0.100 Uiso 1 1 calc R U . . .
C18 C 0.4623(9) 0.6449(3) 0.1504(9) 0.074(3) Uani 1 1 d . U . . .
H18 H 0.402000 0.656174 0.084781 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5255(7) 0.6658(2) 0.2472(7) 0.0501(17) Uani 1 1 d . U . . .
C20 C 0.6115(7) 0.6477(3) 0.3432(7) 0.0523(18) Uani 1 1 d . U . . .
H20 H 0.656348 0.661546 0.411048 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6324(7) 0.6100(3) 0.3412(8) 0.0568(19) Uani 1 1 d . U . . .
H21 H 0.689860 0.598169 0.407583 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3671(11) 0.9364(3) 0.2932(10) 0.092(3) Uani 1 1 d . U . . .
C23 C 0.3986(10) 0.8973(3) 0.2838(9) 0.075(3) Uani 1 1 d . U . . .
C24 C 0.3364(9) 0.8775(3) 0.1864(8) 0.066(2) Uani 1 1 d . U . . .
H24 H 0.275031 0.889125 0.122382 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3614(8) 0.8410(3) 0.1794(8) 0.061(2) Uani 1 1 d . U . . .
H25 H 0.315526 0.827457 0.111301 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4530(7) 0.8234(3) 0.2706(7) 0.0526(18) Uani 1 1 d . U . . .
C27 C 0.5212(9) 0.8441(3) 0.3682(8) 0.075(3) Uani 1 1 d . U . . .
H27 H 0.586212 0.833081 0.429917 0.090 Uiso 1 1 calc R U . . .
C28 C 0.4942(10) 0.8805(3) 0.3750(9) 0.086(3) Uani 1 1 d . U . . .
H28 H 0.540539 0.894451 0.441990 0.104 Uiso 1 1 calc R U . . .
C29 C 1.0104(6) 0.2829(2) 0.7219(7) 0.0397(14) Uani 1 1 d . U . . .
C30 C 1.0636(6) 0.2705(2) 0.8364(6) 0.0386(14) Uani 1 1 d . U . . .
C31 C 1.1140(6) 0.2954(2) 0.9302(7) 0.0443(16) Uani 1 1 d . U . . .
H31 H 1.110052 0.321357 0.916011 0.053 Uiso 1 1 calc R U . . .
C32 C 1.1678(7) 0.2830(2) 1.0398(7) 0.0478(17) Uani 1 1 d . U . . .
H32 H 1.201285 0.300186 1.101242 0.057 Uiso 1 1 calc R U . . .
C33 C 1.1741(6) 0.2443(2) 1.0628(7) 0.0458(17) Uani 1 1 d . U . . .
H33 H 1.212434 0.235544 1.139479 0.055 Uiso 1 1 calc R U . . .
C34 C 1.1249(6) 0.2199(2) 0.9745(7) 0.0439(16) Uani 1 1 d . U . . .
H34 H 1.129793 0.194090 0.991191 0.053 Uiso 1 1 calc R U . . .
C35 C 1.0672(6) 0.23122(19) 0.8596(6) 0.0368(14) Uani 1 1 d . U . . .
C36 C 1.0140(6) 0.2061(2) 0.7688(6) 0.0381(14) Uani 1 1 d . U . . .
C37 C 0.9562(6) 0.2187(2) 0.6537(6) 0.0384(14) Uani 1 1 d . U . . .
C38 C 0.8991(6) 0.1937(2) 0.5594(7) 0.0427(15) Uani 1 1 d . U . . .
H38 H 0.897176 0.167926 0.573683 0.051 Uiso 1 1 calc R U . . .
C39 C 0.8474(6) 0.2063(2) 0.4489(7) 0.0463(17) Uani 1 1 d . U . . .
H39 H 0.809446 0.189421 0.387135 0.056 Uiso 1 1 calc R U . . .
C40 C 0.8505(7) 0.2445(2) 0.4269(7) 0.0473(17) Uani 1 1 d . U . . .
H40 H 0.815796 0.253002 0.349960 0.057 Uiso 1 1 calc R U . . .
C41 C 0.9012(6) 0.2690(2) 0.5122(6) 0.0430(15) Uani 1 1 d . U . . .
H41 H 0.901288 0.294572 0.494431 0.052 Uiso 1 1 calc R U . . .
C42 C 0.9558(6) 0.2575(2) 0.6307(6) 0.0382(14) Uani 1 1 d . U . . .
C43 C 1.0127(9) 0.4390(2) 0.6136(10) 0.066(2) Uani 1 1 d . U . . .
C44 C 1.0131(8) 0.3985(2) 0.6450(9) 0.060(2) Uani 1 1 d . U . . .
C45 C 0.9184(9) 0.3828(3) 0.6442(9) 0.067(2) Uani 1 1 d . U . . .
H45 H 0.853049 0.397676 0.624383 0.080 Uiso 1 1 calc R U . . .
C46 C 0.9176(8) 0.3462(2) 0.6715(9) 0.061(2) Uani 1 1 d . U . . .
H46 H 0.852813 0.336202 0.672988 0.074 Uiso 1 1 calc R U . . .
C47 C 1.0119(7) 0.3233(2) 0.6974(7) 0.0455(16) Uani 1 1 d . U . . .
C48 C 1.1066(7) 0.3396(2) 0.6992(7) 0.0442(15) Uani 1 1 d . U . . .
H48 H 1.171491 0.324852 0.716348 0.053 Uiso 1 1 calc R U . . .
C49 C 1.1080(8) 0.3772(2) 0.6765(8) 0.0525(18) Uani 1 1 d . U . . .
H49 H 1.175238 0.388191 0.682767 0.063 Uiso 1 1 calc R U . . .
C50 C 1.0460(10) 0.0502(2) 0.8901(9) 0.065(2) Uani 1 1 d . U . . .
C51 C 1.0327(8) 0.0898(2) 0.8505(8) 0.0544(19) Uani 1 1 d . U . . .
C52 C 0.9368(8) 0.1103(2) 0.8296(8) 0.0553(18) Uani 1 1 d . U . . .
H52 H 0.875862 0.098589 0.834465 0.066 Uiso 1 1 calc R U . . .
C53 C 0.9292(7) 0.1479(2) 0.8016(7) 0.0500(17) Uani 1 1 d . U . . .
H53 H 0.863508 0.161615 0.788045 0.060 Uiso 1 1 calc R U . . .
C54 C 1.0179(7) 0.1653(2) 0.7934(6) 0.0422(15) Uani 1 1 d . U . . .
C55 C 1.1128(7) 0.1444(2) 0.8134(8) 0.0548(18) Uani 1 1 d . U . . .
H55 H 1.173576 0.155722 0.807167 0.066 Uiso 1 1 calc R U . . .
C56 C 1.1196(8) 0.1071(2) 0.8423(9) 0.062(2) Uani 1 1 d . U . . .
H56 H 1.185606 0.093356 0.856800 0.075 Uiso 1 1 calc R U . . .
C57 C 0.5852(11) 0.4698(6) 0.439(2) 0.124(5) Uani 0.704(10) 1 d D U P A 1
H57 H 0.540127 0.485680 0.376396 0.149 Uiso 0.704(10) 1 calc R U P A 1
C58 C 0.4001(19) 0.4477(9) 0.401(3) 0.197(10) Uani 0.704(10) 1 d D U P A 1
H58A H 0.368445 0.428894 0.430626 0.295 Uiso 0.704(10) 1 calc R U P A 1
H58B H 0.374048 0.472368 0.409224 0.295 Uiso 0.704(10) 1 calc R U P A 1
H58C H 0.374645 0.442846 0.319884 0.295 Uiso 0.704(10) 1 calc R U P A 1
C59 C 0.589(2) 0.4256(8) 0.569(2) 0.165(8) Uani 0.704(10) 1 d D U P A 1
H59A H 0.537287 0.409181 0.581617 0.247 Uiso 0.704(10) 1 calc R U P A 1
H59B H 0.646292 0.410610 0.562760 0.247 Uiso 0.704(10) 1 calc R U P A 1
H59C H 0.625962 0.442726 0.633797 0.247 Uiso 0.704(10) 1 calc R U P A 1
C60 C 0.3828(19) 1.0507(6) 0.6295(19) 0.227(11) Uani 0.5 1 d D U P B -1
H60 H 0.444367 1.038536 0.691707 0.272 Uiso 0.5 1 calc R U P B -1
C61 C 0.344(3) 1.0863(12) 0.7609(19) 0.267(17) Uani 0.5 1 d D U P B -1
H61A H 0.289583 1.105176 0.757428 0.400 Uiso 0.5 1 calc R U P B -1
H61B H 0.336981 1.064169 0.800040 0.400 Uiso 0.5 1 calc R U P B -1
H61C H 0.421248 1.096100 0.802960 0.400 Uiso 0.5 1 calc R U P B -1
C62 C 0.224(3) 1.0948(12) 0.547(3) 0.270(17) Uani 0.5 1 d D U P B -1
H62A H 0.188055 1.112391 0.576011 0.405 Uiso 0.5 1 calc R U P B -1
H62B H 0.252437 1.108261 0.502169 0.405 Uiso 0.5 1 calc R U P B -1
H62C H 0.167644 1.076362 0.498275 0.405 Uiso 0.5 1 calc R U P B -1
C63 C 0.736(2) 0.9889(7) 0.5837(19) 0.210(10) Uani 0.5 1 d D U P C -1
H63 H 0.753391 1.014025 0.607667 0.251 Uiso 0.5 1 calc R U P C -1
C64 C 0.936(2) 0.9746(11) 0.646(3) 0.215(15) Uani 0.5 1 d D U P C -1
H64A H 0.980486 0.952882 0.647080 0.323 Uiso 0.5 1 calc R U P C -1
H64B H 0.944719 0.994314 0.600069 0.323 Uiso 0.5 1 calc R U P C -1
H64C H 0.963466 0.983522 0.724360 0.323 Uiso 0.5 1 calc R U P C -1
C65 C 0.788(3) 0.9252(8) 0.558(4) 0.244(16) Uani 0.5 1 d D U P C -1
H65A H 0.858862 0.912231 0.574788 0.365 Uiso 0.5 1 calc R U P C -1
H65B H 0.753302 0.913101 0.599270 0.365 Uiso 0.5 1 calc R U P C -1
H65C H 0.735558 0.924215 0.475566 0.365 Uiso 0.5 1 calc R U P C -1
C57' C 0.666(3) 0.4630(8) 0.554(2) 0.127(6) Uani 0.296(10) 1 d D U P A 2
H57' H 0.599741 0.448508 0.532590 0.152 Uiso 0.296(10) 1 calc R U P A 2
C58' C 0.838(3) 0.4926(13) 0.701(4) 0.130(10) Uani 0.296(10) 1 d D U P A 2
H58D H 0.873624 0.494235 0.784892 0.196 Uiso 0.296(10) 1 calc R U P A 2
H58E H 0.890635 0.480608 0.679970 0.196 Uiso 0.296(10) 1 calc R U P A 2
H58F H 0.819800 0.517593 0.668397 0.196 Uiso 0.296(10) 1 calc R U P A 2
C59' C 0.713(4) 0.4574(13) 0.755(2) 0.132(10) Uani 0.296(10) 1 d D U P A 2
H59D H 0.775302 0.466506 0.827351 0.198 Uiso 0.296(10) 1 calc R U P A 2
H59E H 0.640532 0.467131 0.744700 0.198 Uiso 0.296(10) 1 calc R U P A 2
H59F H 0.711506 0.430186 0.756213 0.198 Uiso 0.296(10) 1 calc R U P A 2


_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 2.288(7) . ?
Tb1 O4 2.269(6) 2_645 ?
Tb1 O5 2.314(7) . ?
Tb1 O6 2.340(6) 3_766 ?
Tb1 O7 2.349(7) 2_756 ?
Tb1 O8 2.351(8) 4_565 ?
Tb1 O9 2.423(10) . ?
Tb2 Tb2 0.986(4) 3_676 ?
Tb2 O2 2.255(12) 2_655 ?
Tb2 O2 2.226(10) 4_576 ?
Tb2 O3 2.146(9) . ?
Tb2 O3 2.357(9) 3_676 ?
Tb2 O10 2.316(16) . ?
Tb2 O11 2.322(17) . ?
N1 C57 1.335(10) . ?
N1 C58 1.461(18) . ?
N1 C59 1.438(17) . ?
N1' C57' 1.25(3) . ?
N1' C58' 1.495(19) . ?
N1' C59' 1.517(18) . ?
N2 C60 1.334(10) . ?
N2 C61 1.485(16) . ?
N2 C62 1.457(16) . ?
N3 C63 1.328(10) . ?
N3 C64 1.488(16) . ?
N3 C65 1.475(16) . ?
O1 C15 1.221(12) . ?
O2 C15 1.227(13) . ?
O3 C22 1.246(14) . ?
O4 C22 1.249(13) . ?
O5 C43 1.265(12) . ?
O6 C43 1.243(12) . ?
O7 C50 1.252(12) . ?
O8 C50 1.268(13) . ?
O9 C57 1.235(9) . ?
O9 C57' 1.241(10) . ?
O10 C60 1.240(10) . ?
O11 C63 1.245(10) . ?
C1 C2 1.414(11) . ?
C1 C14 1.407(12) . ?
C1 C19 1.467(12) . ?
C2 C3 1.437(12) . ?
C2 C7 1.428(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.352(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.437(12) . ?
C7 C8 1.429(12) . ?
C8 C9 1.406(12) . ?
C8 C26 1.475(12) . ?
C9 C10 1.433(12) . ?
C9 C14 1.431(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.444(11) . ?
C15 C16 1.500(14) . ?
C16 C17 1.384(14) . ?
C16 C21 1.378(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(13) . ?
C19 C20 1.404(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.492(15) . ?
C23 C24 1.358(14) . ?
C23 C28 1.409(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(12) . ?
C26 C27 1.392(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.411(10) . ?
C29 C42 1.412(11) . ?
C29 C47 1.493(10) . ?
C30 C31 1.418(11) . ?
C30 C35 1.445(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.356(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.422(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.359(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.404(10) . ?
C35 C36 1.400(10) . ?
C36 C37 1.420(10) . ?
C36 C54 1.501(10) . ?
C37 C38 1.432(11) . ?
C37 C42 1.433(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.413(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.338(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.446(10) . ?
C43 C44 1.516(12) . ?
C44 C45 1.386(14) . ?
C44 C49 1.368(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.407(11) . ?
C47 C48 1.391(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.500(11) . ?
C51 C52 1.390(13) . ?
C51 C56 1.373(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(11) . ?
C54 C55 1.390(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(12) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C57' H57' 0.9500 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 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 O5 145.5(3) . . ?
O1 Tb1 O6 76.9(3) . 3_766 ?
O1 Tb1 O7 79.9(3) . 2_756 ?
O1 Tb1 O8 141.0(3) . 4_565 ?
O1 Tb1 O9 75.1(3) . . ?
O4 Tb1 O1 89.0(3) 2_645 . ?
O4 Tb1 O5 93.4(3) 2_645 . ?
O4 Tb1 O6 122.5(3) 2_645 3_766 ?
O4 Tb1 O7 152.8(3) 2_645 2_756 ?
O4 Tb1 O8 78.3(3) 2_645 4_565 ?
O4 Tb1 O9 76.3(4) 2_645 . ?
O5 Tb1 O6 128.3(3) . 3_766 ?
O5 Tb1 O7 82.5(3) . 2_756 ?
O5 Tb1 O8 72.7(3) . 4_565 ?
O5 Tb1 O9 72.0(3) . . ?
O6 Tb1 O7 79.2(3) 3_766 2_756 ?
O6 Tb1 O8 79.4(3) 3_766 4_565 ?
O6 Tb1 O9 145.8(3) 3_766 . ?
O7 Tb1 O8 125.1(3) 2_756 4_565 ?
O7 Tb1 O9 76.9(3) 2_756 . ?
O8 Tb1 O9 134.6(3) 4_565 . ?
Tb2 Tb2 O2 78.9(4) 3_676 4_576 ?
Tb2 Tb2 O2 75.7(4) 3_676 2_655 ?
Tb2 Tb2 O3 89.7(4) 3_676 . ?
Tb2 Tb2 O3 65.6(4) 3_676 3_676 ?
Tb2 Tb2 O10 134.6(6) 3_676 . ?
Tb2 Tb2 O11 19.0(7) 3_676 . ?
O2 Tb2 O2 154.58(16) 4_576 2_655 ?
O2 Tb2 O3 83.8(3) 4_576 3_676 ?
O2 Tb2 O3 85.7(4) 2_655 3_676 ?
O2 Tb2 O10 96.2(7) 2_655 . ?
O2 Tb2 O10 101.6(7) 4_576 . ?
O2 Tb2 O11 88.7(5) 2_655 . ?
O2 Tb2 O11 66.7(5) 4_576 . ?
O3 Tb2 O2 91.7(4) . 4_576 ?
O3 Tb2 O2 88.2(4) . 2_655 ?
O3 Tb2 O3 155.27(15) . 3_676 ?
O3 Tb2 O10 135.3(7) . . ?
O3 Tb2 O11 76.1(7) . . ?
O10 Tb2 O3 69.3(6) . 3_676 ?
O10 Tb2 O11 148.2(8) . . ?
O11 Tb2 O3 79.8(7) . 3_676 ?
C57 N1 C58 119.5(19) . . ?
C57 N1 C59 115(2) . . ?
C59 N1 C58 125(2) . . ?
C57' N1' C58' 125.4(17) . . ?
C57' N1' C59' 124.5(19) . . ?
C58' N1' C59' 110.1(17) . . ?
C60 N2 C61 118.6(14) . . ?
C60 N2 C62 123.0(15) . . ?
C62 N2 C61 118.5(14) . . ?
C63 N3 C64 121.2(16) . . ?
C63 N3 C65 123.9(16) . . ?
C65 N3 C64 114.9(14) . . ?
C15 O1 Tb1 150.0(8) . . ?
Tb2 O2 Tb2 25.42(16) 4_575 2_645 ?
C15 O2 Tb2 167.4(12) . 4_575 ?
C15 O2 Tb2 142.0(12) . 2_645 ?
Tb2 O3 Tb2 24.74(15) . 3_676 ?
C22 O3 Tb2 149.5(8) . . ?
C22 O3 Tb2 152.3(11) . 3_676 ?
C22 O4 Tb1 155.9(9) . 2_655 ?
C43 O5 Tb1 136.2(7) . . ?
C43 O6 Tb1 141.6(6) . 3_766 ?
C50 O7 Tb1 112.2(7) . 2_746 ?
C50 O8 Tb1 169.4(8) . 4_566 ?
C57 O9 Tb1 138.2(13) . . ?
C57' O9 Tb1 152.4(16) . . ?
C60 O10 Tb2 117.3(13) . . ?
C63 O11 Tb2 134.5(18) . . ?
C2 C1 C19 120.5(8) . . ?
C14 C1 C2 119.3(8) . . ?
C14 C1 C19 120.2(7) . . ?
C1 C2 C3 120.9(8) . . ?
C1 C2 C7 121.4(8) . . ?
C7 C2 C3 117.7(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(9) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(9) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(10) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.1(8) . . ?
C2 C7 C8 118.7(7) . . ?
C8 C7 C6 121.2(8) . . ?
C7 C8 C26 118.2(8) . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 C26 121.9(8) . . ?
C8 C9 C10 121.5(8) . . ?
C8 C9 C14 120.5(8) . . ?
C14 C9 C10 118.0(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(9) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.9(9) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(9) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(9) . . ?
C14 C13 H13 119.9 . . ?
C1 C14 C9 120.2(7) . . ?
C1 C14 C13 121.4(8) . . ?
C9 C14 C13 118.4(7) . . ?
O1 C15 O2 122.5(11) . . ?
O1 C15 C16 120.2(10) . . ?
O2 C15 C16 116.9(10) . . ?
C17 C16 C15 122.0(9) . . ?
C21 C16 C15 119.2(9) . . ?
C21 C16 C17 118.7(9) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(10) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(9) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C1 121.5(8) . . ?
C18 C19 C20 117.7(9) . . ?
C20 C19 C1 120.8(7) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(8) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 119.8(9) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O3 C22 O4 123.1(12) . . ?
O3 C22 C23 117.2(9) . . ?
O4 C22 C23 119.2(10) . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 C28 118.9(10) . . ?
C28 C23 C22 120.7(10) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(9) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(9) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C8 120.4(8) . . ?
C27 C26 C8 121.1(8) . . ?
C27 C26 C25 118.4(9) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(9) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(10) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C42 120.5(7) . . ?
C30 C29 C47 119.5(7) . . ?
C42 C29 C47 119.9(7) . . ?
C29 C30 C31 122.1(7) . . ?
C29 C30 C35 119.3(7) . . ?
C31 C30 C35 118.6(7) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(7) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(8) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 118.7 . . ?
C33 C34 C35 122.6(7) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 117.6(7) . . ?
C36 C35 C30 119.8(6) . . ?
C36 C35 C34 122.6(7) . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 C54 119.6(6) . . ?
C37 C36 C54 119.4(7) . . ?
C36 C37 C38 122.1(7) . . ?
C36 C37 C42 119.1(7) . . ?
C38 C37 C42 118.8(7) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(7) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(8) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(7) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.5(7) . . ?
C42 C41 H41 119.3 . . ?
C29 C42 C37 120.2(7) . . ?
C29 C42 C41 122.4(7) . . ?
C37 C42 C41 117.5(7) . . ?
O5 C43 C44 114.6(9) . . ?
O6 C43 O5 127.3(9) . . ?
O6 C43 C44 118.1(8) . . ?
C45 C44 C43 120.6(8) . . ?
C49 C44 C43 120.2(9) . . ?
C49 C44 C45 119.2(8) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(9) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(9) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C29 121.3(7) . . ?
C48 C47 C29 121.2(7) . . ?
C48 C47 C46 117.5(7) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.2(7) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C48 120.2(8) . . ?
C44 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
O7 C50 O8 123.4(9) . . ?
O7 C50 C51 117.6(9) . . ?
O8 C50 C51 118.8(9) . . ?
C52 C51 C50 121.1(8) . . ?
C56 C51 C50 119.9(9) . . ?
C56 C51 C52 118.8(8) . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.7(8) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(8) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C36 121.1(7) . . ?
C55 C54 C36 120.3(7) . . ?
C55 C54 C53 118.5(7) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.5(8) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 121.2(9) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
N1 C57 H57 113.7 . . ?
O9 C57 N1 133(2) . . ?
O9 C57 H57 113.7 . . ?
N1 C58 H58A 109.5 . . ?
N1 C58 H58B 109.5 . . ?
N1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N2 C60 H60 123.3 . . ?
O10 C60 N2 113.4(16) . . ?
O10 C60 H60 123.3 . . ?
N2 C61 H61A 109.5 . . ?
N2 C61 H61B 109.5 . . ?
N2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 C62 H62A 109.5 . . ?
N2 C62 H62B 109.5 . . ?
N2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N3 C63 H63 123.0 . . ?
O11 C63 N3 113.9(16) . . ?
O11 C63 H63 123.0 . . ?
N3 C64 H64A 109.5 . . ?
N3 C64 H64B 109.5 . . ?
N3 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N3 C65 H65A 109.5 . . ?
N3 C65 H65B 109.5 . . ?
N3 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N1' C57' H57' 120.2 . . ?
O9 C57' N1' 120(2) . . ?
O9 C57' H57' 120.2 . . ?
N1' C58' H58D 109.5 . . ?
N1' C58' H58E 109.5 . . ?
N1' C58' H58F 109.5 . . ?
H58D C58' H58E 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
N1' C59' H59D 109.5 . . ?
N1' C59' H59E 109.5 . . ?
N1' C59' H59F 109.5 . . ?
H59D C59' H59E 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 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
Tb1 O1 C15 O2 52(3) . . . . ?
Tb1 O1 C15 C16 -135.2(12) . . . . ?
Tb1 O4 C22 O3 52(3) 2_655 . . . ?
Tb1 O4 C22 C23 -136.8(18) 2_655 . . . ?
Tb1 O5 C43 O6 36.0(19) . . . . ?
Tb1 O5 C43 C44 -140.6(8) . . . . ?
Tb1 O6 C43 O5 -14(2) 3_766 . . . ?
Tb1 O6 C43 C44 162.1(8) 3_766 . . . ?
Tb1 O7 C50 O8 -31.2(13) 2_746 . . . ?
Tb1 O7 C50 C51 143.7(7) 2_746 . . . ?
Tb1 O8 C50 O7 70(4) 4_566 . . . ?
Tb1 O8 C50 C51 -104(4) 4_566 . . . ?
Tb1 O9 C57 N1 150(2) . . . . ?
Tb1 O9 C57' N1' 27(4) . . . . ?
Tb2 O2 C15 O1 -70(2) 2_645 . . . ?
Tb2 O2 C15 O1 -66(5) 4_575 . . . ?
Tb2 O2 C15 C16 121(4) 4_575 . . . ?
Tb2 O2 C15 C16 117.5(13) 2_645 . . . ?
Tb2 O3 C22 O4 -68(3) 3_676 . . . ?
Tb2 O3 C22 O4 -16(4) . . . . ?
Tb2 O3 C22 C23 172.3(17) . . . . ?
Tb2 O3 C22 C23 120.4(17) 3_676 . . . ?
Tb2 O10 C60 N2 179.9(4) . . . . ?
Tb2 O11 C63 N3 -179.9(5) . . . . ?
O1 C15 C16 C17 -177.1(12) . . . . ?
O1 C15 C16 C21 4.4(18) . . . . ?
O2 C15 C16 C17 -4(2) . . . . ?
O2 C15 C16 C21 177.5(13) . . . . ?
O3 C22 C23 C24 173.6(14) . . . . ?
O3 C22 C23 C28 -7(2) . . . . ?
O4 C22 C23 C24 1(2) . . . . ?
O4 C22 C23 C28 -179.4(14) . . . . ?
O5 C43 C44 C45 -14.7(15) . . . . ?
O5 C43 C44 C49 166.5(10) . . . . ?
O6 C43 C44 C45 168.4(11) . . . . ?
O6 C43 C44 C49 -10.5(16) . . . . ?
O7 C50 C51 C52 -163.5(9) . . . . ?
O7 C50 C51 C56 11.7(15) . . . . ?
O8 C50 C51 C52 11.7(15) . . . . ?
O8 C50 C51 C56 -173.1(10) . . . . ?
C1 C2 C3 C4 178.4(8) . . . . ?
C1 C2 C7 C6 -178.6(7) . . . . ?
C1 C2 C7 C8 0.9(11) . . . . ?
C1 C19 C20 C21 -179.5(8) . . . . ?
C2 C1 C14 C9 0.8(11) . . . . ?
C2 C1 C14 C13 -178.9(7) . . . . ?
C2 C1 C19 C18 102.6(11) . . . . ?
C2 C1 C19 C20 -78.0(10) . . . . ?
C2 C3 C4 C5 0.2(13) . . . . ?
C2 C7 C8 C9 -1.4(11) . . . . ?
C2 C7 C8 C26 177.7(7) . . . . ?
C3 C2 C7 C6 0.7(11) . . . . ?
C3 C2 C7 C8 -179.8(7) . . . . ?
C3 C4 C5 C6 0.8(14) . . . . ?
C4 C5 C6 C7 -1.0(13) . . . . ?
C5 C6 C7 C2 0.3(12) . . . . ?
C5 C6 C7 C8 -179.2(8) . . . . ?
C6 C7 C8 C9 178.1(7) . . . . ?
C6 C7 C8 C26 -2.8(11) . . . . ?
C7 C2 C3 C4 -0.9(12) . . . . ?
C7 C8 C9 C10 -177.7(7) . . . . ?
C7 C8 C9 C14 1.6(11) . . . . ?
C7 C8 C26 C25 -95.1(10) . . . . ?
C7 C8 C26 C27 82.6(12) . . . . ?
C8 C9 C10 C11 -178.6(8) . . . . ?
C8 C9 C14 C1 -1.3(11) . . . . ?
C8 C9 C14 C13 178.4(7) . . . . ?
C8 C26 C27 C28 -174.6(11) . . . . ?
C9 C8 C26 C25 83.9(11) . . . . ?
C9 C8 C26 C27 -98.3(11) . . . . ?
C9 C10 C11 C12 -1.0(13) . . . . ?
C10 C9 C14 C1 178.0(7) . . . . ?
C10 C9 C14 C13 -2.4(11) . . . . ?
C10 C11 C12 C13 0.1(14) . . . . ?
C11 C12 C13 C14 -0.4(13) . . . . ?
C12 C13 C14 C1 -178.8(8) . . . . ?
C12 C13 C14 C9 1.6(11) . . . . ?
C14 C1 C2 C3 -179.8(7) . . . . ?
C14 C1 C2 C7 -0.6(11) . . . . ?
C14 C1 C19 C18 -80.0(11) . . . . ?
C14 C1 C19 C20 99.3(10) . . . . ?
C14 C9 C10 C11 2.1(12) . . . . ?
C15 C16 C17 C18 -179.8(12) . . . . ?
C15 C16 C21 C20 177.8(10) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C16 C21 C20 -0.7(16) . . . . ?
C17 C18 C19 C1 177.5(11) . . . . ?
C17 C18 C19 C20 -1.9(16) . . . . ?
C18 C19 C20 C21 -0.1(13) . . . . ?
C19 C1 C2 C3 -2.5(12) . . . . ?
C19 C1 C2 C7 176.8(7) . . . . ?
C19 C1 C14 C9 -176.6(7) . . . . ?
C19 C1 C14 C13 3.8(11) . . . . ?
C19 C20 C21 C16 1.4(14) . . . . ?
C21 C16 C17 C18 -1.3(19) . . . . ?
C22 C23 C24 C25 -176.5(12) . . . . ?
C22 C23 C28 C27 177.7(13) . . . . ?
C23 C24 C25 C26 -1.8(17) . . . . ?
C24 C23 C28 C27 -3(2) . . . . ?
C24 C25 C26 C8 175.8(9) . . . . ?
C24 C25 C26 C27 -2.0(15) . . . . ?
C25 C26 C27 C28 3.1(17) . . . . ?
C26 C8 C9 C10 3.3(12) . . . . ?
C26 C8 C9 C14 -177.5(7) . . . . ?
C26 C27 C28 C23 -1(2) . . . . ?
C28 C23 C24 C25 4.3(19) . . . . ?
C29 C30 C31 C32 -178.1(7) . . . . ?
C29 C30 C35 C34 177.5(7) . . . . ?
C29 C30 C35 C36 -2.7(10) . . . . ?
C29 C47 C48 C49 -180.0(8) . . . . ?
C30 C29 C42 C37 -1.4(10) . . . . ?
C30 C29 C42 C41 -179.4(7) . . . . ?
C30 C29 C47 C46 -99.4(10) . . . . ?
C30 C29 C47 C48 80.7(10) . . . . ?
C30 C31 C32 C33 -0.3(12) . . . . ?
C30 C35 C36 C37 0.0(10) . . . . ?
C30 C35 C36 C54 -179.9(6) . . . . ?
C31 C30 C35 C34 -2.5(10) . . . . ?
C31 C30 C35 C36 177.3(7) . . . . ?
C31 C32 C33 C34 -0.7(12) . . . . ?
C32 C33 C34 C35 0.0(12) . . . . ?
C33 C34 C35 C30 1.6(11) . . . . ?
C33 C34 C35 C36 -178.2(7) . . . . ?
C34 C35 C36 C37 179.8(7) . . . . ?
C34 C35 C36 C54 -0.2(11) . . . . ?
C35 C30 C31 C32 2.0(11) . . . . ?
C35 C36 C37 C38 -178.8(7) . . . . ?
C35 C36 C37 C42 1.9(10) . . . . ?
C35 C36 C54 C53 95.1(9) . . . . ?
C35 C36 C54 C55 -82.1(10) . . . . ?
C36 C37 C38 C39 -177.7(7) . . . . ?
C36 C37 C42 C29 -1.3(10) . . . . ?
C36 C37 C42 C41 176.9(6) . . . . ?
C36 C54 C55 C56 176.4(8) . . . . ?
C37 C36 C54 C53 -84.9(10) . . . . ?
C37 C36 C54 C55 97.9(9) . . . . ?
C37 C38 C39 C40 0.3(12) . . . . ?
C38 C37 C42 C29 179.4(6) . . . . ?
C38 C37 C42 C41 -2.5(10) . . . . ?
C38 C39 C40 C41 -1.4(12) . . . . ?
C39 C40 C41 C42 0.4(12) . . . . ?
C40 C41 C42 C29 179.6(7) . . . . ?
C40 C41 C42 C37 1.5(11) . . . . ?
C42 C29 C30 C31 -176.6(7) . . . . ?
C42 C29 C30 C35 3.4(10) . . . . ?
C42 C29 C47 C46 80.5(11) . . . . ?
C42 C29 C47 C48 -99.4(9) . . . . ?
C42 C37 C38 C39 1.6(11) . . . . ?
C43 C44 C45 C46 179.5(10) . . . . ?
C43 C44 C49 C48 -176.5(9) . . . . ?
C44 C45 C46 C47 -2.1(17) . . . . ?
C45 C44 C49 C48 4.6(15) . . . . ?
C45 C46 C47 C29 -177.0(9) . . . . ?
C45 C46 C47 C48 2.9(14) . . . . ?
C46 C47 C48 C49 0.1(13) . . . . ?
C47 C29 C30 C31 3.3(11) . . . . ?
C47 C29 C30 C35 -176.7(7) . . . . ?
C47 C29 C42 C37 178.7(7) . . . . ?
C47 C29 C42 C41 0.7(11) . . . . ?
C47 C48 C49 C44 -3.9(14) . . . . ?
C49 C44 C45 C46 -1.7(17) . . . . ?
C50 C51 C52 C53 174.9(9) . . . . ?
C50 C51 C56 C55 -175.6(9) . . . . ?
C51 C52 C53 C54 0.4(14) . . . . ?
C52 C51 C56 C55 -0.3(15) . . . . ?
C52 C53 C54 C36 -177.1(8) . . . . ?
C52 C53 C54 C55 0.2(13) . . . . ?
C53 C54 C55 C56 -0.9(13) . . . . ?
C54 C36 C37 C38 1.2(11) . . . . ?
C54 C36 C37 C42 -178.1(6) . . . . ?
C54 C55 C56 C51 0.9(15) . . . . ?
C56 C51 C52 C53 -0.4(14) . . . . ?
C58 N1 C57 O9 179(3) . . . . ?
C59 N1 C57 O9 8(5) . . . . ?
C61 N2 C60 O10 -179.7(6) . . . . ?
C62 N2 C60 O10 -0.1(6) . . . . ?
C64 N3 C63 O11 179.6(6) . . . . ?
C65 N3 C63 O11 0.2(6) . . . . ?
C58' N1' C57' O9 0.0(7) . . . . ?
C59' N1' C57' O9 -179.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.115 0.094 0.499 120.1 10.4 ?
2 -0.115 0.406 -0.001 120.1 10.0 ?
3 0.115 0.594 0.001 120.1 10.7 ?
4 0.115 0.906 0.501 120.1 10.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9790(5)
2 0.0210(5)
# start Validation Reply Form
_vrf_PLAT220_220928a_a_sq        
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.4 Ratio 
RESPONSE: This alert is generated because there are some high thermal motions
of C atoms from DMF in the structure.
;
# end Validation Reply Form
