# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2056375'
loop_
_audit_author_name
_audit_author_address
'Lizhen Liu'
;Fujian University of Technology
China
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C312 H168 N12 O94 Tb18)'
_chemical_formula_sum            'C156 H84 N6 O47 Tb9'
_chemical_formula_weight         4224.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c1 h1 o1 n1 tb1'
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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   22.4708(2)
_cell_length_b                   22.4708(2)
_cell_length_c                   32.9771(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14420.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9225
_cell_measurement_temperature    293.79(14)
_cell_measurement_theta_max      73.7830
_cell_measurement_theta_min      3.9090
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    2.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4046
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33211
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.287
_diffrn_reflns_theta_min         1.617
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.79(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  41.00   1.00   10.00    --   40.32 -77.00  30.00   45
  2  ω     40.00  97.00   1.00   30.00    --  105.11 -45.00  90.00   57
  3  ω     33.00  59.00   1.00   30.00    --  105.11 -30.00  60.00   26
  4  ω     31.00  91.00   1.00   30.00    --  105.11 -35.00 -46.00   60
  5  ω     38.00  81.00   1.00   30.00    --  105.11 -30.00-150.00   43
  6  ω     95.00 170.00   1.00   30.00    --  105.11 125.00 -30.00   75
  7  ω   -109.00 -16.00   1.00   10.00    --  -40.32 -38.00-180.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0727391000
_diffrn_orient_matrix_UB_12      0.0432589000
_diffrn_orient_matrix_UB_13      0.0179248000
_diffrn_orient_matrix_UB_21      0.0006623000
_diffrn_orient_matrix_UB_22      -0.0663252000
_diffrn_orient_matrix_UB_23      0.0109157000
_diffrn_orient_matrix_UB_31      0.0313134000
_diffrn_orient_matrix_UB_32      0.0012239000
_diffrn_orient_matrix_UB_33      -0.0417246000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4469
_reflns_number_total             5128
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Alert level B:
 (1). NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 10.0 Ratio
 Author Response: NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 10.0 Ratio may be resulted from  the presence of large pores in the framework structure.
 (2). Low Bond Precision on C-C Bonds ............... 0.02882 Ang.
 Author Response: Low bond precision on C-C bonds should be resulted from the presence of   large pores in the framework structure.
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00118(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0995
_refine_ls_restrained_S_all      1.054
_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)+(0.1478P)²+240.8464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.2666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-C3
 1.42 with sigma of 0.02
 C5-C7
 1.42 with sigma of 0.02
 C2-C1
 1.42 with sigma of 0.02
 O5-C1
 1.3 with sigma of 0.02
 O4-O5
 2.2 with sigma of 0.02
 C15-C14
 1.35 with sigma of 0.02
 C7-C6 \\sim C4-C6 \\sim C4-C2 \\sim C3-C2 \\sim C3-C5 \\sim C7-C5
 with sigma of 0.02
3. Rigid bond restraints
 C3, C5, C7, C6, C4, C2, O4, C1, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C4 \\sim C2 \\sim C3 \\sim C5 \\sim C7 \\sim C6: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
O4 \\sim C1 \\sim O5: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O4 \\sim C1 \\sim O5 \\sim C4 \\sim C2 \\sim C3 \\sim C5 \\sim C7 \\sim C6:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
O5 \\sim C1 \\sim O4 \\sim C2 \\sim C3 \\sim C5 \\sim C7 \\sim C6 \\sim C4
\\sim C8 \\sim N1: within 1.7A with sigma of 0.004 and sigma for terminal atoms
of 0.008
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: Tb2(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C5(H5), C4(H4), C3(H3), C15(H15), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.60858(2) 0.39142(2) 0.68263(2) 0.0287(3) Uani 1 2 d S T P . .
Tb2 Tb 0.46556(7) 0.25484(7) 0.750000 0.0328(3) Uani 0.5 2 d S T P . .
O1 O 0.5584(3) 0.27919(17) 0.7089(2) 0.0108(11) Uani 1 2 d S TU P . .
O2 O 0.666667 0.333333 0.6675(3) 0.0096(11) Uani 1 6 d S TU P . .
O3 O 0.3227(4) 0.5453(4) 0.37160(18) 0.0432(18) Uani 1 1 d . . . . .
C13 C 0.2657(3) 0.5314(6) 0.3875(3) 0.025(2) Uani 1 2 d S TU P . .
C1 C 0.4394(9) 0.3167(10) 0.6928(6) 0.093(2) Uani 1 1 d D U . . .
O4 O 0.4926(6) 0.3610(7) 0.6982(4) 0.092(3) Uani 1 1 d D U . . .
C9 C 0.2529(9) 0.4056(10) 0.5680(4) 0.087(6) Uani 1 1 d . . . . .
H9 H 0.296428 0.422556 0.556847 0.105 Uiso 1 1 calc R . . . .
C7 C 0.2919(8) 0.3628(10) 0.6247(5) 0.092(2) Uani 1 1 d D U . . .
C8 C 0.2371(9) 0.3739(11) 0.6043(6) 0.091(3) Uani 1 1 d . U . . .
C2 C 0.3946(7) 0.3349(11) 0.6683(5) 0.095(2) Uani 1 1 d D U . . .
O5 O 0.4147(6) 0.2550(7) 0.7051(4) 0.101(3) Uani 1 1 d D U . . .
C6 C 0.2734(8) 0.3108(10) 0.6524(5) 0.091(3) Uani 1 1 d D U . . .
H6 H 0.227638 0.277539 0.656414 0.109 Uiso 1 1 calc R . . . .
C5 C 0.3634(7) 0.4010(11) 0.6190(6) 0.097(3) Uani 1 1 d D U . . .
H5 H 0.381218 0.436591 0.600130 0.116 Uiso 1 1 calc R . . . .
C4 C 0.3252(7) 0.3097(11) 0.6739(5) 0.094(3) Uani 1 1 d D U . . .
H4 H 0.309582 0.286142 0.698258 0.113 Uiso 1 1 calc R . . . .
C3 C 0.4088(9) 0.3872(10) 0.6408(6) 0.098(3) Uani 1 1 d D U . . .
H3 H 0.455229 0.417536 0.636145 0.118 Uiso 1 1 calc R . . . .
N1 N 0.1832(7) 0.3663(13) 0.6253(6) 0.088(3) Uani 1 2 d S TU P . .
C11 C 0.2245(6) 0.4490(12) 0.5081(6) 0.069(5) Uani 1 2 d S TU P . .
C14 C 0.2530(5) 0.5061(10) 0.4296(5) 0.052(4) Uani 1 2 d DS TU P . .
C15 C 0.2976(9) 0.4926(13) 0.4490(5) 0.114(9) Uani 1 1 d D . . . .
H15 H 0.338526 0.501106 0.436841 0.137 Uiso 1 1 calc R . . . .
C12 C 0.2798(9) 0.4652(10) 0.4883(5) 0.085(5) Uani 1 1 d . U . . .
H12 H 0.312039 0.457783 0.501583 0.102 Uiso 1 1 calc R . . . .
C10 C 0.2059(7) 0.4117(13) 0.5490(7) 0.077(6) Uani 1 2 d S TU P . .
O6 O 0.5948(4) 0.4052(4) 0.750000 0.054(4) Uani 1 4 d S TU P . .


_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 Tb1 3.9155(11) 3_655 ?
Tb1 Tb1 3.9155(11) 5_665 ?
Tb1 Tb2 3.8497(11) . ?
Tb1 Tb2 3.8497(11) 21_665 ?
Tb1 O1 2.353(4) 5_665 ?
Tb1 O1 2.353(4) . ?
Tb1 O2 2.315(2) . ?
Tb1 O3 2.325(6) 9_556 ?
Tb1 O3 2.325(6) 13_666 ?
Tb1 O4 2.397(11) 21_665 ?
Tb1 O4 2.397(11) . ?
Tb1 O6 2.286(4) . ?
Tb2 Tb2 0.991(3) 20 ?
Tb2 O1 2.312(6) . ?
Tb2 O1 2.312(6) 16_557 ?
Tb2 O4 2.745(14) . ?
Tb2 O4 2.745(14) 16_557 ?
Tb2 O5 2.372(14) 20 ?
Tb2 O5 1.872(14) . ?
Tb2 O5 1.872(14) 16_557 ?
Tb2 O5 2.372(14) 12_556 ?
O3 C13 1.270(9) . ?
C13 C14 1.475(18) . ?
C1 O4 1.12(2) . ?
C1 C2 1.500(16) . ?
C1 O5 1.275(16) . ?
C9 C8 1.35(2) . ?
C9 C10 1.29(2) . ?
C7 C8 1.53(2) . ?
C7 C6 1.374(14) . ?
C7 C5 1.406(11) . ?
C8 N1 1.33(2) . ?
C2 C4 1.380(13) . ?
C2 C3 1.389(14) . ?
C6 C4 1.371(13) . ?
C5 C3 1.404(11) . ?
C11 C12 1.29(2) 19 ?
C11 C12 1.29(2) . ?
C11 C10 1.53(3) . ?
C14 C15 1.344(12) 19 ?
C14 C15 1.344(12) . ?
C15 C12 1.405(19) . ?

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
Tb1 Tb1 Tb1 60.0 5_665 3_655 ?
Tb2 Tb1 Tb1 115.86(2) 21_665 3_655 ?
Tb2 Tb1 Tb1 67.68(2) 21_665 5_665 ?
Tb2 Tb1 Tb1 115.86(2) . 5_665 ?
Tb2 Tb1 Tb1 67.68(2) . 3_655 ?
Tb2 Tb1 Tb2 109.37(3) . 21_665 ?
O1 Tb1 Tb1 33.70(13) 5_665 5_665 ?
O1 Tb1 Tb1 86.76(14) . 5_665 ?
O1 Tb1 Tb1 33.70(13) . 3_655 ?
O1 Tb1 Tb1 86.76(14) 5_665 3_655 ?
O1 Tb1 Tb2 115.91(16) 5_665 . ?
O1 Tb1 Tb2 34.05(13) . . ?
O1 Tb1 Tb2 34.05(13) 5_665 21_665 ?
O1 Tb1 Tb2 115.91(16) . 21_665 ?
O1 Tb1 O1 101.7(3) . 5_665 ?
O1 Tb1 O4 75.3(4) . . ?
O1 Tb1 O4 75.3(4) 5_665 21_665 ?
O1 Tb1 O4 144.1(4) . 21_665 ?
O1 Tb1 O4 144.1(4) 5_665 . ?
O2 Tb1 Tb1 32.24(9) . 5_665 ?
O2 Tb1 Tb1 32.24(10) . 3_655 ?
O2 Tb1 Tb2 98.96(15) . 21_665 ?
O2 Tb1 Tb2 98.96(15) . . ?
O2 Tb1 O1 65.05(19) . 5_665 ?
O2 Tb1 O1 65.05(19) . . ?
O2 Tb1 O3 77.9(3) . 9_556 ?
O2 Tb1 O3 77.9(3) . 13_666 ?
O2 Tb1 O4 136.5(3) . 21_665 ?
O2 Tb1 O4 136.5(3) . . ?
O3 Tb1 Tb1 106.2(2) 13_666 3_655 ?
O3 Tb1 Tb1 69.01(19) 13_666 5_665 ?
O3 Tb1 Tb1 106.2(2) 9_556 5_665 ?
O3 Tb1 Tb1 69.01(19) 9_556 3_655 ?
O3 Tb1 Tb2 85.71(19) 9_556 . ?
O3 Tb1 Tb2 85.71(19) 13_666 21_665 ?
O3 Tb1 Tb2 164.92(19) 9_556 21_665 ?
O3 Tb1 Tb2 164.92(19) 13_666 . ?
O3 Tb1 O1 76.4(2) 9_556 . ?
O3 Tb1 O1 139.0(2) 13_666 . ?
O3 Tb1 O1 139.0(2) 9_556 5_665 ?
O3 Tb1 O1 76.4(2) 13_666 5_665 ?
O3 Tb1 O3 79.2(4) 9_556 13_666 ?
O3 Tb1 O4 76.0(4) 9_556 . ?
O3 Tb1 O4 129.3(4) 9_556 21_665 ?
O3 Tb1 O4 76.0(4) 13_666 21_665 ?
O3 Tb1 O4 129.3(4) 13_666 . ?
O4 Tb1 Tb1 160.9(3) . 5_665 ?
O4 Tb1 Tb1 160.9(3) 21_665 3_655 ?
O4 Tb1 Tb1 105.0(3) . 3_655 ?
O4 Tb1 Tb1 105.0(3) 21_665 5_665 ?
O4 Tb1 Tb2 114.4(3) 21_665 . ?
O4 Tb1 Tb2 45.1(3) 21_665 21_665 ?
O4 Tb1 Tb2 45.1(3) . . ?
O4 Tb1 Tb2 114.5(3) . 21_665 ?
O4 Tb1 O4 86.7(7) . 21_665 ?
O6 Tb1 Tb1 101.7(3) . 3_655 ?
O6 Tb1 Tb1 101.7(3) . 5_665 ?
O6 Tb1 Tb2 55.35(5) . . ?
O6 Tb1 Tb2 55.35(5) . 21_665 ?
O6 Tb1 O1 76.3(3) . 5_665 ?
O6 Tb1 O1 76.3(3) . . ?
O6 Tb1 O2 116.0(5) . . ?
O6 Tb1 O3 139.3(2) . 13_666 ?
O6 Tb1 O3 139.3(2) . 9_556 ?
O6 Tb1 O4 68.2(4) . 21_665 ?
O6 Tb1 O4 68.2(4) . . ?
Tb1 Tb2 Tb1 70.50(3) 16_557 . ?
Tb2 Tb2 Tb1 112.32(2) 20 . ?
Tb2 Tb2 Tb1 112.32(2) 20 16_557 ?
Tb2 Tb2 O1 77.62(5) 20 16_557 ?
Tb2 Tb2 O1 77.62(5) 20 . ?
Tb2 Tb2 O4 139.4(3) 20 16_557 ?
Tb2 Tb2 O4 139.4(3) 20 . ?
Tb2 Tb2 O5 107.9(5) 20 . ?
Tb2 Tb2 O5 48.7(3) 20 12_556 ?
Tb2 Tb2 O5 48.7(3) 20 20 ?
Tb2 Tb2 O5 107.9(5) 20 16_557 ?
O1 Tb2 Tb1 81.65(15) . 16_557 ?
O1 Tb2 Tb1 81.65(15) 16_557 . ?
O1 Tb2 Tb1 34.74(4) . . ?
O1 Tb2 Tb1 34.74(4) 16_557 16_557 ?
O1 Tb2 O1 71.8(3) . 16_557 ?
O1 Tb2 O4 112.2(3) 16_557 . ?
O1 Tb2 O4 69.4(3) 16_557 16_557 ?
O1 Tb2 O4 112.2(3) . 16_557 ?
O1 Tb2 O4 69.4(3) . . ?
O1 Tb2 O5 123.4(3) 16_557 20 ?
O1 Tb2 O5 79.5(3) 16_557 12_556 ?
O1 Tb2 O5 79.6(3) . 20 ?
O1 Tb2 O5 123.4(3) . 12_556 ?
O4 Tb2 Tb1 38.2(2) 16_557 16_557 ?
O4 Tb2 Tb1 86.1(3) 16_557 . ?
O4 Tb2 Tb1 38.2(2) . . ?
O4 Tb2 Tb1 86.1(3) . 16_557 ?
O4 Tb2 O4 77.0(6) 16_557 . ?
O5 Tb2 Tb1 79.0(4) . . ?
O5 Tb2 Tb1 155.9(3) 20 16_557 ?
O5 Tb2 Tb1 101.1(3) 12_556 16_557 ?
O5 Tb2 Tb1 155.9(3) 12_556 . ?
O5 Tb2 Tb1 101.1(3) 20 . ?
O5 Tb2 Tb1 136.2(4) 16_557 . ?
O5 Tb2 Tb1 79.0(4) 16_557 16_557 ?
O5 Tb2 Tb1 136.2(4) . 16_557 ?
O5 Tb2 O1 90.9(4) 16_557 16_557 ?
O5 Tb2 O1 160.5(4) . 16_557 ?
O5 Tb2 O1 90.9(4) . . ?
O5 Tb2 O1 160.5(4) 16_557 . ?
O5 Tb2 O4 101.1(5) 12_556 16_557 ?
O5 Tb2 O4 51.4(4) 16_557 16_557 ?
O5 Tb2 O4 165.8(4) 20 16_557 ?
O5 Tb2 O4 165.8(4) 12_556 . ?
O5 Tb2 O4 101.1(5) 20 . ?
O5 Tb2 O4 111.1(5) 16_557 . ?
O5 Tb2 O4 51.4(4) . . ?
O5 Tb2 O4 111.1(5) . 16_557 ?
O5 Tb2 O5 59.2(8) 16_557 12_556 ?
O5 Tb2 O5 59.2(8) . 20 ?
O5 Tb2 O5 104.6(8) 16_557 . ?
O5 Tb2 O5 118.4(7) . 12_556 ?
O5 Tb2 O5 77.3(7) 20 12_556 ?
O5 Tb2 O5 118.4(7) 16_557 20 ?
Tb1 O1 Tb1 112.6(3) . 3_655 ?
Tb2 O1 Tb1 111.21(10) 20 3_655 ?
Tb2 O1 Tb1 135.94(17) . 3_655 ?
Tb2 O1 Tb1 135.93(17) 20 . ?
Tb2 O1 Tb1 111.21(10) . . ?
Tb2 O1 Tb2 24.76(10) . 20 ?
Tb1 O2 Tb1 115.52(19) 3_655 . ?
Tb1 O2 Tb1 115.52(19) 5_665 . ?
Tb1 O2 Tb1 115.51(19) 5_665 3_655 ?
C13 O3 Tb1 138.4(6) . 13_666 ?
O3 C13 O3 124.7(10) 19 . ?
O3 C13 C14 117.4(5) 19 . ?
O3 C13 C14 117.4(5) . . ?
O4 C1 C2 113.9(16) . . ?
O4 C1 O5 127.3(16) . . ?
O5 C1 C2 118.8(18) . . ?
Tb1 O4 Tb2 96.7(4) . . ?
C1 O4 Tb1 137.9(14) . . ?
C1 O4 Tb2 69.7(11) . . ?
C10 C9 C8 118.3(17) . . ?
C6 C7 C8 120.4(14) . . ?
C6 C7 C5 112.1(16) . . ?
C5 C7 C8 127.5(16) . . ?
C9 C8 C7 117.2(16) . . ?
N1 C8 C9 120.9(19) . . ?
N1 C8 C7 120.3(16) . . ?
C4 C2 C1 126.3(16) . . ?
C4 C2 C3 99.7(15) . . ?
C3 C2 C1 132.9(15) . . ?
Tb2 O5 Tb2 23.4(2) . 20 ?
C1 O5 Tb2 128.0(12) . 20 ?
C1 O5 Tb2 108.6(12) . . ?
C4 C6 C7 117.3(17) . . ?
C3 C5 C7 122.1(18) . . ?
C6 C4 C2 135.9(17) . . ?
C2 C3 C5 129.5(17) . . ?
C8 N1 C8 116(2) . 19 ?
C12 C11 C12 111(2) 19 . ?
C12 C11 C10 124.4(10) 19 . ?
C12 C11 C10 124.4(10) . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 C13 120.8(9) 19 . ?
C15 C14 C15 118.3(17) 19 . ?
C14 C15 C12 117.1(15) . . ?
C11 C12 C15 128.1(17) . . ?
C9 C10 C9 121(2) . 19 ?
C9 C10 C11 118.1(11) . . ?
C9 C10 C11 118.1(11) 19 . ?
Tb1 O6 Tb1 152.8(8) 16_557 . ?

_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 -0.885 -0.704 -0.822 9072.3 2575.4 None


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2056376'
loop_
_audit_author_name
_audit_author_address
'Lizhen Liu'
;Fujian University of Technology
China
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C318 H168 N12 O126 Tb24)'
_chemical_formula_sum            'C159.01 H84 N6 O63 Tb12'
_chemical_formula_weight         4993.56
_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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   22.2999(3)
_cell_length_b                   22.2999(3)
_cell_length_c                   29.1681(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12561.6(5)
_cell_formula_units_Z            1.99992
_cell_measurement_reflns_used    9063
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3820
_cell_measurement_theta_min      4.5420
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    3.389
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.264
_diffrn_reflns_theta_min         1.748
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3488
_reflns_number_total             4658
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.297
_refine_diff_density_min         -3.539
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4658
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.093
_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)+(0.1241P)²+154.2569P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2549
_refine_special_details          
;
 Alert level B:
(1). NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 7.5 Ratio
Author Response: NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 7.5 Ratio may be resulted from the presence of large pores in the framework structure.
(2). Low Bond Precision on C-C Bonds ............... 0.02325 Ang.
Author Response: Low bond precision on C-C bonds should be resulted from the presence of large pores in the framework structure.
(3).Short Inter D...A Contact O10 ..O10 . 2.58 Ang.1-x+y,y,z = 19_655 Check
Author Response: The two neighboring O10 atoms are located near a Tb9 cluster, and the O10...O10 distance is similar to those of other two O atoms in the ligand.
(4). Short Inter D...A Contact O5 ..O5 . 2.76 Ang.x,x-y,3/2-z = 12_556 Check
Author Response: The two neighboring O5 atoms are located inside a Tb9 cluster, and the O5...O5 distance is close to those of similar lanthnide-9 clusters reported in the literature.
(5). Check Calcd Resid. Dens. 0.48A From O5 1.65 eA-3
Author Response: The residual peak is very close to O5, which may be caused by ghost peak.
(6)Check Calcd Resid. Dens. 0.88A From O10 1.51 eA-3
Author Response: The residual peak is very close to O10, which may be caused by ghost peak.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O10-C16
 1.28 with sigma of 0.02
 O1-C1 = O4-C1
 1.24 with sigma of 0.02
 Tb3-O4_$1 = Tb3-O4
 2.3 with sigma of 0.02
 O1-C1_$1 = O1-C1
 1.25 with sigma of 0.02
 C16-C15
 1.5 with sigma of 0.02
 O5_$2-O5_$3
 2.8 with sigma of 0.02
 O10_$4-O10
 2.4 with sigma of 0.02
 C13_$4-C12
 1.5 with sigma of 0.02
 O10-O10_$5
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C16: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C14 \\sim C15 \\sim C16 \\sim O10 \\sim C13: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(O4) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C16) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C16) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O4(0.25) C1(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C14(H14), C4(H4), C7(H7), C6(H6), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.10614(3) 0.21227(5) 0.7500 0.0478(3) Uani 1 4 d S T P . .
Tb2 Tb 0.11539(4) 0.05770(2) 0.68376(4) 0.0591(3) Uani 1 2 d S T P . .
Tb3 Tb 0.27243(4) 0.54486(8) 0.7500 0.1156(9) Uani 1 4 d DS T P . .
O8 O 0.2043(4) 0.1649(4) 0.6632(4) 0.070(3) Uani 1 1 d . . . . .
O9 O 0.1973(4) 0.2510(4) 0.6969(3) 0.056(2) Uani 1 1 d . . . . .
C12 C 0.5660(6) 0.4340(6) 0.4650(6) 0.078(6) Uani 1 2 d DS T P . .
N1 N 0.5226(5) 0.4774(5) 0.5989(6) 0.083(6) Uani 1 2 d S T P . .
C9 C 0.4777(6) 0.4179(6) 0.5768(5) 0.075(4) Uani 1 1 d . . . . .
C10 C 0.4911(6) 0.4034(6) 0.5336(4) 0.078(5) Uani 1 1 d . . . . .
H10 H 0.4598 0.3623 0.5192 0.094 Uiso 1 1 calc R . . . .
C8 C 0.4125(6) 0.3688(6) 0.6015(5) 0.071(4) Uani 1 1 d . . . . .
C11 C 0.5506(7) 0.4494(7) 0.5120(7) 0.083(7) Uani 1 2 d S T P . .
C5 C 0.3806(7) 0.2986(7) 0.5923(5) 0.084(5) Uani 1 1 d . . . . .
H5 H 0.3998 0.2816 0.5712 0.101 Uiso 1 1 calc R . . . .
C14 C 0.6353(14) 0.4606(12) 0.3969(7) 0.158(8) Uani 1 1 d . U . . .
H14 H 0.6743 0.4922 0.3806 0.189 Uiso 1 1 calc R . . . .
C15 C 0.5935(9) 0.4065(9) 0.3766(9) 0.123(7) Uani 1 2 d DS TU P . .
C4 C 0.3197(7) 0.2538(6) 0.6149(6) 0.085(5) Uani 1 1 d . . . . .
H4 H 0.2983 0.2067 0.6088 0.103 Uiso 1 1 calc R . . . .
C7 C 0.3834(8) 0.3923(7) 0.6316(6) 0.097(6) Uani 1 1 d . . . . .
H7 H 0.4057 0.4393 0.6384 0.117 Uiso 1 1 calc R . . . .
C6 C 0.3201(8) 0.3474(7) 0.6528(6) 0.093(6) Uani 1 1 d . . . . .
H6 H 0.2985 0.3649 0.6714 0.112 Uiso 1 1 calc R . . . .
C2 C 0.2265(6) 0.2271(5) 0.6709(4) 0.055(3) Uani 1 1 d . . . . .
C16 C 0.6040(10) 0.3960(10) 0.3258(10) 0.151(2) Uani 1 2 d DS TU P . .
C3 C 0.2902(6) 0.2770(6) 0.6459(4) 0.061(3) Uani 1 1 d . . . . .
C13 C 0.6288(11) 0.4780(10) 0.4419(7) 0.167(10) Uani 1 1 d D U . . .
H13 H 0.6643 0.5169 0.4561 0.200 Uiso 1 1 calc R . . . .
O10 O 0.6629(3) 0.4416(5) 0.3132(5) 0.194(7) Uani 1 1 d D U . . .
O2 O 0.0633(3) -0.0633(3) 0.6809(5) 0.057(3) Uani 1 2 d S T P . .
O5 O 0.0000 0.0000 0.7027(3) 0.026(3) Uani 1 6 d DS T P . .
O3 O 0.1295(4) 0.1212(4) 0.7500 0.037(2) Uani 1 2 d S TU P . .
O7 O 0.3333 0.6667 0.7500 0.034(5) Uani 1 12 d S T P . .
O1 O 0.1708(4) 0.3417(7) 0.7500 0.053(4) Uani 1 4 d DS T P . .
O4 O 0.2749(16) 0.4436(9) 0.7500 0.111(10) Uani 0.5 2 d DS TU P . .
C1 C 0.2344(7) 0.3805(11) 0.7500 0.048(7) Uani 0.5 2 d DS TU P . .
O6 O 0.0845(15) 0.0422(7) 0.6085(7) 0.153(9) Uani 1 2 d S T P . .


_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 O9 2.350(7) . ?
Tb1 O9 2.350(7) 16_557 ?
Tb1 O9 2.350(7) 11_556 ?
Tb1 O9 2.350(7) 19 ?
Tb1 O2 2.608(13) 3 ?
Tb1 O2 2.608(13) 18_557 ?
Tb1 O3 2.335(8) . ?
Tb1 O3 2.335(8) 19 ?
Tb1 O1 2.499(14) . ?
Tb2 Tb2 3.8598(13) 5 ?
Tb2 Tb2 3.8599(13) 3 ?
Tb2 Tb2 3.864(2) 16_557 ?
Tb2 O8 2.295(7) . ?
Tb2 O8 2.295(7) 20 ?
Tb2 O2 2.346(6) 3 ?
Tb2 O2 2.346(6) . ?
Tb2 O5 2.296(2) . ?
Tb2 O3 2.322(4) 20 ?
Tb2 O3 2.322(4) . ?
Tb2 O6 2.274(18) . ?
Tb3 O10 2.267(13) 23_566 ?
Tb3 O10 2.267(13) 7_566 ?
Tb3 O10 2.267(13) 4_665 ?
Tb3 O10 2.267(13) 13_666 ?
Tb3 O7 2.3523(15) . ?
Tb3 O4 2.287(13) 11_556 ?
Tb3 O4 2.287(13) . ?
O8 C2 1.238(13) . ?
O9 C2 1.276(13) . ?
C12 C11 1.49(2) . ?
C12 C13 1.417(15) . ?
C12 C13 1.417(15) 21_665 ?
N1 C9 1.360(13) . ?
N1 C9 1.360(14) 21_665 ?
C9 C10 1.370(16) . ?
C9 C8 1.497(15) . ?
C10 C11 1.359(13) . ?
C8 C5 1.386(17) . ?
C8 C7 1.342(18) . ?
C11 C10 1.359(13) 21_665 ?
C5 C4 1.387(17) . ?
C14 C15 1.24(2) . ?
C14 C13 1.40(3) . ?
C15 C14 1.24(2) 21_665 ?
C15 C16 1.536(18) . ?
C4 C3 1.361(17) . ?
C7 C6 1.402(17) . ?
C6 C3 1.380(17) . ?
C2 C3 1.486(13) . ?
C16 O10 1.248(11) 21_665 ?
C16 O10 1.248(11) . ?
O10 Tb3 2.267(13) 13_666 ?
O2 Tb1 2.608(13) 14_557 ?
O2 Tb2 2.346(6) 5 ?
O5 Tb2 2.296(2) 3 ?
O5 Tb2 2.296(2) 5 ?
O3 Tb2 2.322(4) 16_557 ?
O7 Tb3 2.3523(15) 14_567 ?
O7 Tb3 2.3523(15) 3_665 ?
O1 C1 1.238(11) . ?
O1 C1 1.238(11) 11_556 ?
O4 C1 1.234(17) . ?
C1 C1 1.97(4) 11_556 ?

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
O9 Tb1 O9 82.4(4) . 16_557 ?
O9 Tb1 O9 142.9(4) . 11_556 ?
O9 Tb1 O9 85.9(4) . 19 ?
O9 Tb1 O9 82.4(4) 19 11_556 ?
O9 Tb1 O9 85.9(4) 16_557 11_556 ?
O9 Tb1 O9 142.9(4) 16_557 19 ?
O9 Tb1 O2 72.1(3) 19 3 ?
O9 Tb1 O2 72.1(3) 16_557 18_557 ?
O9 Tb1 O2 135.3(2) 16_557 3 ?
O9 Tb1 O2 135.4(2) . 18_557 ?
O9 Tb1 O2 72.1(3) 11_556 18_557 ?
O9 Tb1 O2 135.4(2) 19 18_557 ?
O9 Tb1 O2 72.1(3) . 3 ?
O9 Tb1 O2 135.4(2) 11_556 3 ?
O9 Tb1 O1 71.44(19) 19 . ?
O9 Tb1 O1 71.44(19) . . ?
O9 Tb1 O1 71.44(19) 11_556 . ?
O9 Tb1 O1 71.44(19) 16_557 . ?
O2 Tb1 O2 101.3(4) 3 18_557 ?
O3 Tb1 O9 133.5(2) . 11_556 ?
O3 Tb1 O9 133.5(2) 19 16_557 ?
O3 Tb1 O9 78.0(2) . . ?
O3 Tb1 O9 78.0(2) . 16_557 ?
O3 Tb1 O9 133.5(2) . 19 ?
O3 Tb1 O9 133.5(2) 19 . ?
O3 Tb1 O9 78.0(2) 19 19 ?
O3 Tb1 O9 78.0(2) 19 11_556 ?
O3 Tb1 O2 61.48(17) . 18_557 ?
O3 Tb1 O2 61.48(17) 19 18_557 ?
O3 Tb1 O2 61.48(17) . 3 ?
O3 Tb1 O2 61.48(17) 19 3 ?
O3 Tb1 O3 82.3(4) . 19 ?
O3 Tb1 O1 138.9(2) 19 . ?
O3 Tb1 O1 138.9(2) . . ?
O1 Tb1 O2 129.4(2) . 18_557 ?
O1 Tb1 O2 129.4(2) . 3 ?
Tb2 Tb2 Tb2 90.0 3 16_557 ?
Tb2 Tb2 Tb2 89.999(1) 5 16_557 ?
Tb2 Tb2 Tb2 60.0 5 3 ?
O8 Tb2 Tb2 110.0(2) 20 5 ?
O8 Tb2 Tb2 105.2(3) . 16_557 ?
O8 Tb2 Tb2 105.2(3) 20 16_557 ?
O8 Tb2 Tb2 162.3(3) . 5 ?
O8 Tb2 Tb2 162.3(3) 20 3 ?
O8 Tb2 Tb2 110.0(2) . 3 ?
O8 Tb2 O8 75.2(4) . 20 ?
O8 Tb2 O2 76.1(3) 20 . ?
O8 Tb2 O2 76.1(3) . 3 ?
O8 Tb2 O2 149.5(3) 20 3 ?
O8 Tb2 O2 149.5(3) . . ?
O8 Tb2 O5 142.1(2) . . ?
O8 Tb2 O5 142.1(2) 20 . ?
O8 Tb2 O3 78.4(3) . . ?
O8 Tb2 O3 117.4(3) . 20 ?
O8 Tb2 O3 117.4(3) 20 . ?
O8 Tb2 O3 78.4(3) 20 20 ?
O2 Tb2 Tb2 94.6(2) 3 5 ?
O2 Tb2 Tb2 34.7(2) 3 3 ?
O2 Tb2 Tb2 34.7(2) . 5 ?
O2 Tb2 Tb2 92.1(3) . 16_557 ?
O2 Tb2 Tb2 92.1(3) 3 16_557 ?
O2 Tb2 Tb2 94.6(2) . 3 ?
O2 Tb2 O2 129.0(4) 3 . ?
O5 Tb2 Tb2 32.79(8) . 5 ?
O5 Tb2 Tb2 32.79(8) . 3 ?
O5 Tb2 Tb2 76.1(2) . 16_557 ?
O5 Tb2 O2 65.96(19) . 3 ?
O5 Tb2 O2 65.96(19) . . ?
O5 Tb2 O3 85.1(3) . 20 ?
O5 Tb2 O3 85.1(3) . . ?
O3 Tb2 Tb2 33.69(15) . 16_557 ?
O3 Tb2 Tb2 80.3(2) 20 5 ?
O3 Tb2 Tb2 111.89(19) 20 3 ?
O3 Tb2 Tb2 111.89(19) . 5 ?
O3 Tb2 Tb2 80.3(2) . 3 ?
O3 Tb2 Tb2 33.69(15) 20 16_557 ?
O3 Tb2 O2 65.9(4) . 3 ?
O3 Tb2 O2 124.7(4) 20 3 ?
O3 Tb2 O2 65.9(4) 20 . ?
O3 Tb2 O2 124.7(4) . . ?
O3 Tb2 O3 65.7(3) . 20 ?
O6 Tb2 Tb2 76.8(6) . 3 ?
O6 Tb2 Tb2 164.8(7) . 16_557 ?
O6 Tb2 Tb2 76.8(6) . 5 ?
O6 Tb2 O8 86.8(7) . 20 ?
O6 Tb2 O8 86.8(7) . . ?
O6 Tb2 O2 81.5(5) . . ?
O6 Tb2 O2 81.5(5) . 3 ?
O6 Tb2 O5 88.7(8) . . ?
O6 Tb2 O3 146.5(2) . 20 ?
O6 Tb2 O3 146.5(2) . . ?
O10 Tb3 O10 166.8(5) 23_566 13_666 ?
O10 Tb3 O10 69.5(5) 7_566 13_666 ?
O10 Tb3 O10 166.8(5) 7_566 4_665 ?
O10 Tb3 O10 108.9(5) 7_566 23_566 ?
O10 Tb3 O10 108.9(5) 4_665 13_666 ?
O10 Tb3 O10 69.5(5) 23_566 4_665 ?
O10 Tb3 O7 83.4(3) 23_566 . ?
O10 Tb3 O7 83.4(3) 7_566 . ?
O10 Tb3 O7 83.4(3) 4_665 . ?
O10 Tb3 O7 83.4(3) 13_666 . ?
O10 Tb3 O4 113.2(5) 23_566 . ?
O10 Tb3 O4 78.6(5) 7_566 11_556 ?
O10 Tb3 O4 113.2(5) 13_666 11_556 ?
O10 Tb3 O4 113.2(5) 7_566 . ?
O10 Tb3 O4 78.6(5) 4_665 . ?
O10 Tb3 O4 78.6(5) 23_566 11_556 ?
O10 Tb3 O4 78.6(5) 13_666 . ?
O10 Tb3 O4 113.2(5) 4_665 11_556 ?
O4 Tb3 O7 148.8(8) 11_556 . ?
O4 Tb3 O7 148.8(8) . . ?
O4 Tb3 O4 62.4(16) 11_556 . ?
C2 O8 Tb2 140.6(8) . . ?
C2 O9 Tb1 140.0(6) . . ?
C13 C12 C11 122.7(10) 21_665 . ?
C13 C12 C11 122.7(10) . . ?
C13 C12 C13 114(2) 21_665 . ?
C9 N1 C9 117.7(14) 21_665 . ?
N1 C9 C10 121.6(11) . . ?
N1 C9 C8 117.2(11) . . ?
C10 C9 C8 121.2(11) . . ?
C11 C10 C9 119.6(11) . . ?
C5 C8 C9 119.6(11) . . ?
C7 C8 C9 120.8(11) . . ?
C7 C8 C5 119.6(11) . . ?
C10 C11 C12 120.1(8) 21_665 . ?
C10 C11 C12 120.1(8) . . ?
C10 C11 C10 119.8(16) 21_665 . ?
C8 C5 C4 118.9(12) . . ?
C15 C14 C13 126(2) . . ?
C14 C15 C14 118(3) . 21_665 ?
C14 C15 C16 120.6(13) 21_665 . ?
C14 C15 C16 120.6(13) . . ?
C3 C4 C5 122.0(11) . . ?
C8 C7 C6 121.4(12) . . ?
C3 C6 C7 119.3(13) . . ?
O8 C2 O9 125.1(10) . . ?
O8 C2 C3 116.5(10) . . ?
O9 C2 C3 118.4(9) . . ?
O10 C16 C15 109.7(14) 21_665 . ?
O10 C16 C15 109.7(14) . . ?
O10 C16 O10 138(3) . 21_665 ?
C4 C3 C6 118.6(10) . . ?
C4 C3 C2 120.3(10) . . ?
C6 C3 C2 121.1(11) . . ?
C14 C13 C12 117.4(19) . . ?
C16 O10 Tb3 133.4(15) . 13_666 ?
Tb2 O2 Tb1 109.4(4) 5 14_557 ?
Tb2 O2 Tb1 109.4(4) . 14_557 ?
Tb2 O2 Tb2 110.7(4) 5 . ?
Tb2 O5 Tb2 114.42(16) 5 3 ?
Tb2 O5 Tb2 114.43(16) 5 . ?
Tb2 O5 Tb2 114.42(16) . 3 ?
Tb2 O3 Tb1 120.6(2) 16_557 . ?
Tb2 O3 Tb1 120.6(2) . . ?
Tb2 O3 Tb2 112.6(3) 16_557 . ?
Tb3 O7 Tb3 120.0 14_567 . ?
Tb3 O7 Tb3 120.001(1) . 3_665 ?
Tb3 O7 Tb3 120.0 14_567 3_665 ?
C1 O1 Tb1 127.3(13) 11_556 . ?
C1 O1 Tb1 127.3(13) . . ?
C1 O1 C1 105(3) . 11_556 ?
C1 O4 Tb3 140(2) . . ?
O1 C1 C1 37.3(13) . 11_556 ?
O4 C1 O1 137(3) . . ?
O4 C1 C1 99.3(18) . 11_556 ?

_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 -0.064 -0.126 -0.001 6255.1 1029.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
