# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_tb
_database_code_depnum_ccdc_archive 'CCDC 2044496'
loop_
_audit_author_name
_audit_author_address
'Yao Xiao'
;Liaoning Normal University
China
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54.001 H24 N12 O25.5 Tb3'
_chemical_formula_sum            'C54 H24 N12 O25.50 Tb3'
_chemical_formula_weight         1725.63
_chemical_absolute_configuration unk
_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      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'

_cell_length_a                   27.7055(16)
_cell_length_b                   27.7055(16)
_cell_length_c                   27.7055(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21267(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.547
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.9166.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.41
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            68127
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.072
_diffrn_reflns_theta_min         1.800
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_number_gt                7891
_reflns_number_total             8636
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 3414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         8636
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.055
_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)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), N6(H6), C17(H17), C13(H13), N1(H1), C3(H3), C7(H7), C5(H5)
;
_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 -0.74861(2) -0.04028(2) -0.55237(2) 0.01588(6) Uani 1 1 d . . . . .
O4 O -0.76875(13) -0.10984(13) -0.60238(13) 0.0266(8) Uani 1 1 d . U . . .
O1 O -0.70802(13) -0.03650(12) -0.46848(12) 0.0244(8) Uani 1 1 d . . . . .
O5 O -0.82694(14) -0.08412(14) -0.55595(14) 0.0343(9) Uani 1 1 d . . . . .
O2 O -0.73533(15) -0.10616(12) -0.49421(14) 0.0361(10) Uani 1 1 d . . . . .
O6 O -0.77598(16) 0.00514(15) -0.61410(13) 0.0366(10) Uani 1 1 d . . . . .
O8 O -0.67302(14) -0.05669(15) -0.57803(16) 0.0386(10) Uani 1 1 d . . . . .
O7 O -0.76083(16) 0.02210(16) -0.68977(16) 0.0443(11) Uani 1 1 d . U . . .
C1 C -0.71595(18) -0.08222(17) -0.46204(19) 0.0220(10) Uani 1 1 d . . . . .
C16 C -0.57551(18) -0.14696(18) -0.6885(2) 0.0235(11) Uani 1 1 d . . . . .
C9 C -0.81105(19) -0.11367(19) -0.58703(18) 0.0223(11) Uani 1 1 d . . . . .
N7 N -0.66697(18) -0.26630(17) -0.71784(19) 0.0371(13) Uani 1 1 d . . . . .
O3 O -0.79725(17) 0.000000 -0.500000 0.0269(12) Uani 1 2 d S T P . .
O9 O -0.60028(18) -0.02990(18) -0.5932(2) 0.079(2) Uani 1 1 d . . . . .
C15 C -0.60845(19) -0.18394(19) -0.6867(2) 0.0278(12) Uani 1 1 d . . . . .
H15 H -0.603773 -0.211136 -0.705865 0.033 Uiso 1 1 calc R U . . .
C18 C -0.6939(2) -0.2577(2) -0.6810(2) 0.0345(14) Uani 1 1 d . . . . .
N6 N -0.68489(18) -0.21789(17) -0.65209(19) 0.0369(13) Uani 1 1 d . . . . .
H6 H -0.703841 -0.214839 -0.627690 0.044 Uiso 1 1 calc R U . . .
C17 C -0.5839(2) -0.10546(19) -0.6611(2) 0.0270(12) Uani 1 1 d . . . . .
H17 H -0.562464 -0.079720 -0.662823 0.032 Uiso 1 1 calc R U . . .
C12 C -0.62441(19) -0.10226(19) -0.6310(2) 0.0286(13) Uani 1 1 d . . . . .
C14 C -0.64919(19) -0.1814(2) -0.65648(19) 0.0277(12) Uani 1 1 d . . . . .
C13 C -0.6568(2) -0.1413(2) -0.6287(2) 0.0313(13) Uani 1 1 d . . . . .
H13 H -0.683358 -0.139919 -0.608198 0.038 Uiso 1 1 calc R U . . .
C10 C -0.7797(2) 0.0316(2) -0.65124(19) 0.0285(12) Uani 1 1 d . . . . .
C11 C -0.6331(2) -0.0592(2) -0.5994(2) 0.0366(14) Uani 1 1 d . . . . .
N19 N -0.68991(17) -0.24156(18) -0.28130(17) 0.0357(11) Uani 1 1 d . U . . .
C2 C -0.72662(19) -0.24514(19) -0.31104(17) 0.0258(11) Uani 1 1 d . . . . .
N1 N -0.73320(16) -0.21416(16) -0.34748(16) 0.0293(11) Uani 1 1 d . . . . .
H1 H -0.755513 -0.222175 -0.367522 0.035 Uiso 1 1 calc R U . . .
C3 C -0.66530(19) -0.08349(17) -0.38589(18) 0.0212(11) Uani 1 1 d . . . . .
H3 H -0.650701 -0.054617 -0.394828 0.025 Uiso 1 1 calc R U . . .
C4 C -0.65232(18) -0.10636(18) -0.34328(18) 0.0210(11) Uani 1 1 d . . . . .
C7 C -0.7220(2) -0.14897(19) -0.40296(19) 0.0268(12) Uani 1 1 d . . . . .
H7 H -0.743742 -0.163894 -0.423709 0.032 Uiso 1 1 calc R U . . .
C5 C -0.6752(2) -0.1461(2) -0.3286(2) 0.0335(14) Uani 1 1 d . . . . .
H5 H -0.668538 -0.158175 -0.297967 0.040 Uiso 1 1 calc R U . . .
C6 C -0.7097(2) -0.17088(19) -0.35823(19) 0.0260(12) Uani 1 1 d . . . . .
C0AA C -0.70100(18) -0.10466(18) -0.41551(18) 0.0221(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.6607(4) 4_554 ?
Tb1 O4 2.438(4) . ?
Tb1 O1 2.584(3) . ?
Tb1 O1 2.474(3) 4_554 ?
Tb1 O5 2.489(4) . ?
Tb1 O2 2.463(4) . ?
Tb1 O6 2.255(4) . ?
Tb1 O8 2.258(4) . ?
Tb1 O3 2.273(3) . ?
O4 C9 1.251(6) . ?
O1 C1 1.298(6) . ?
O5 C9 1.267(6) . ?
O2 C1 1.234(6) . ?
O6 C10 1.267(6) . ?
O8 C11 1.257(7) . ?
O7 C10 1.217(6) . ?
C1 C0AA 1.490(7) . ?
C16 C15 1.373(7) . ?
C16 C17 1.398(7) . ?
C16 C10 1.508(7) 22_453 ?
C9 C4 1.494(7) 17_454 ?
N7 C18 1.351(6) 6_544 ?
N7 C18 1.287(7) . ?
O9 C11 1.231(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.408(7) . ?
C18 N6 1.386(6) . ?
N6 H6 0.8600 . ?
N6 C14 1.420(7) . ?
C17 H17 0.9300 . ?
C17 C12 1.400(7) . ?
C12 C13 1.407(7) . ?
C12 C11 1.497(8) . ?
C14 C13 1.367(7) . ?
C13 H13 0.9300 . ?
N19 C2 1.313(6) . ?
N19 C2 1.335(7) 7_445 ?
C2 N1 1.338(6) . ?
N1 H1 0.8600 . ?
N1 C6 1.397(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(7) . ?
C3 C0AA 1.413(7) . ?
C4 C5 1.334(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.422(7) . ?
C7 C0AA 1.402(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.435(7) . ?

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
O4 Tb1 Tb1 158.79(9) . 4_554 ?
O4 Tb1 O1 156.37(12) . 4_554 ?
O4 Tb1 O1 129.99(12) . . ?
O4 Tb1 O5 52.56(12) . . ?
O4 Tb1 O2 79.63(12) . . ?
O1 Tb1 Tb1 44.83(8) 4_554 4_554 ?
O1 Tb1 Tb1 42.47(8) . 4_554 ?
O1 Tb1 O1 63.73(14) 4_554 . ?
O1 Tb1 O5 145.60(12) 4_554 . ?
O5 Tb1 Tb1 109.22(8) . 4_554 ?
O5 Tb1 O1 115.79(12) . . ?
O2 Tb1 Tb1 86.17(9) . 4_554 ?
O2 Tb1 O1 114.61(12) . 4_554 ?
O2 Tb1 O1 51.43(11) . . ?
O2 Tb1 O5 78.15(14) . . ?
O6 Tb1 Tb1 105.13(10) . 4_554 ?
O6 Tb1 O4 86.17(14) . . ?
O6 Tb1 O1 81.39(14) . 4_554 ?
O6 Tb1 O1 143.71(13) . . ?
O6 Tb1 O5 87.07(15) . . ?
O6 Tb1 O2 163.81(14) . . ?
O6 Tb1 O8 100.69(16) . . ?
O6 Tb1 O3 90.62(11) . . ?
O8 Tb1 Tb1 111.87(10) . 4_554 ?
O8 Tb1 O4 82.76(13) . . ?
O8 Tb1 O1 79.93(13) . 4_554 ?
O8 Tb1 O1 83.56(14) . . ?
O8 Tb1 O5 134.25(13) . . ?
O8 Tb1 O2 85.30(15) . . ?
O8 Tb1 O3 148.19(14) . . ?
O3 Tb1 Tb1 36.36(10) . 4_554 ?
O3 Tb1 O4 127.96(12) . . ?
O3 Tb1 O1 72.44(11) . 4_554 ?
O3 Tb1 O1 70.36(11) . . ?
O3 Tb1 O5 75.41(12) . . ?
O3 Tb1 O2 92.00(10) . . ?
C9 O4 Tb1 95.1(3) . . ?
Tb1 O1 Tb1 92.70(11) 4_554 . ?
C1 O1 Tb1 136.9(3) . 4_554 ?
C1 O1 Tb1 90.6(3) . . ?
C9 O5 Tb1 92.3(3) . . ?
C1 O2 Tb1 98.0(3) . . ?
C10 O6 Tb1 164.9(4) . . ?
C11 O8 Tb1 167.5(4) . . ?
O1 C1 C0AA 118.6(5) . . ?
O2 C1 O1 119.9(5) . . ?
O2 C1 C0AA 121.4(4) . . ?
C15 C16 C17 118.9(5) . . ?
C15 C16 C10 119.9(5) . 22_453 ?
C17 C16 C10 121.2(4) . 22_453 ?
O4 C9 O5 120.1(5) . . ?
O4 C9 C4 119.9(4) . 17_454 ?
O5 C9 C4 119.9(4) . 17_454 ?
C18 N7 C18 112.4(5) . 6_544 ?
Tb1 O3 Tb1 107.3(2) 4_554 . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.1(5) . . ?
C14 C15 H15 119.5 . . ?
N7 C18 N7 127.5(5) . 12_445 ?
N7 C18 N6 120.1(5) . . ?
N7 C18 N6 112.3(5) 12_445 . ?
C18 N6 H6 115.0 . . ?
C18 N6 C14 130.0(5) . . ?
C14 N6 H6 115.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C12 120.6(5) . . ?
C12 C17 H17 119.7 . . ?
C17 C12 C13 119.3(5) . . ?
C17 C12 C11 121.8(5) . . ?
C13 C12 C11 118.9(5) . . ?
C15 C14 N6 125.0(5) . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 N6 115.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
O6 C10 C16 116.7(4) . 19_344 ?
O7 C10 O6 123.6(5) . . ?
O7 C10 C16 119.6(5) . 19_344 ?
O8 C11 C12 117.5(5) . . ?
O9 C11 O8 123.1(6) . . ?
O9 C11 C12 119.3(6) . . ?
C2 N19 C2 115.9(5) . 7_445 ?
N19 C2 N19 123.8(5) . 10_454 ?
N19 C2 N1 114.0(4) 10_454 . ?
N19 C2 N1 122.1(5) . . ?
C2 N1 H1 114.8 . . ?
C2 N1 C6 130.4(4) . . ?
C6 N1 H1 114.8 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C0AA 119.1(4) . . ?
C0AA C3 H3 120.5 . . ?
C3 C4 C9 122.1(4) . 21_455 ?
C5 C4 C9 117.0(5) . 21_455 ?
C5 C4 C3 120.9(5) . . ?
C6 C7 H7 120.3 . . ?
C0AA C7 H7 120.3 . . ?
C0AA C7 C6 119.4(5) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
N1 C6 C7 116.1(4) . . ?
N1 C6 C5 126.8(5) . . ?
C7 C6 C5 117.0(5) . . ?
C3 C0AA C1 121.6(4) . . ?
C7 C0AA C1 117.7(5) . . ?
C7 C0AA C3 120.6(4) . . ?

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 O4 C9 O5 0.9(5) . . . . ?
Tb1 O4 C9 C4 179.3(4) . . . 17_454 ?
Tb1 O1 C1 O2 96.7(6) 4_554 . . . ?
Tb1 O1 C1 O2 2.1(5) . . . . ?
Tb1 O1 C1 C0AA -83.6(6) 4_554 . . . ?
Tb1 O1 C1 C0AA -178.2(4) . . . . ?
Tb1 O5 C9 O4 -0.9(5) . . . . ?
Tb1 O5 C9 C4 -179.3(4) . . . 17_454 ?
Tb1 O2 C1 O1 -2.2(5) . . . . ?
Tb1 O2 C1 C0AA 178.1(4) . . . . ?
Tb1 O6 C10 O7 52.1(18) . . . . ?
Tb1 O6 C10 C16 -131.3(13) . . . 19_344 ?
Tb1 O8 C11 O9 82(2) . . . . ?
Tb1 O8 C11 C12 -102.8(18) . . . . ?
O1 C1 C0AA C3 -21.7(8) . . . . ?
O1 C1 C0AA C7 161.3(5) . . . . ?
O2 C1 C0AA C3 158.1(5) . . . . ?
O2 C1 C0AA C7 -19.0(8) . . . . ?
C16 C15 C14 N6 -179.6(6) . . . . ?
C16 C15 C14 C13 0.8(9) . . . . ?
C16 C17 C12 C13 -0.2(9) . . . . ?
C16 C17 C12 C11 177.0(5) . . . . ?
C9 C4 C5 C6 -173.9(5) 21_455 . . . ?
N7 C18 N6 C14 -175.2(6) 12_445 . . . ?
N7 C18 N6 C14 1.7(11) . . . . ?
C15 C16 C17 C12 2.2(9) . . . . ?
C15 C14 C13 C12 1.3(9) . . . . ?
C18 N7 C18 N7 -3.0(14) 6_544 . . 12_445 ?
C18 N7 C18 N6 -179.4(4) 6_544 . . . ?
C18 N6 C14 C15 -14.1(11) . . . . ?
C18 N6 C14 C13 165.5(6) . . . . ?
N6 C14 C13 C12 -178.4(6) . . . . ?
C17 C16 C15 C14 -2.6(9) . . . . ?
C17 C12 C13 C14 -1.6(9) . . . . ?
C17 C12 C11 O8 171.6(6) . . . . ?
C17 C12 C11 O9 -12.8(10) . . . . ?
C13 C12 C11 O8 -11.2(9) . . . . ?
C13 C12 C11 O9 164.4(7) . . . . ?
C10 C16 C15 C14 178.5(5) 22_453 . . . ?
C10 C16 C17 C12 -178.9(5) 22_453 . . . ?
C11 C12 C13 C14 -178.8(6) . . . . ?
N19 C2 N1 C6 175.1(6) 10_454 . . . ?
N19 C2 N1 C6 -9.4(10) . . . . ?
C2 N19 C2 N19 -8.1(12) 7_445 . . 10_454 ?
C2 N19 C2 N1 176.8(3) 7_445 . . . ?
C2 N1 C6 C7 173.5(6) . . . . ?
C2 N1 C6 C5 -7.6(11) . . . . ?
C3 C4 C5 C6 8.2(9) . . . . ?
C4 C3 C0AA C1 -179.1(5) . . . . ?
C4 C3 C0AA C7 -2.1(8) . . . . ?
C4 C5 C6 N1 175.7(6) . . . . ?
C4 C5 C6 C7 -5.4(9) . . . . ?
C6 C7 C0AA C1 -178.3(5) . . . . ?
C6 C7 C0AA C3 4.6(8) . . . . ?
C0AA C3 C4 C9 177.8(5) . . . 21_455 ?
C0AA C3 C4 C5 -4.4(8) . . . . ?
C0AA C7 C6 N1 177.9(5) . . . . ?
C0AA C7 C6 C5 -1.1(8) . . . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.001 -0.001 5544 2525 ' '
2 0.500 -0.026 0.487 5544 2525 ' '
3 0.333 0.014 0.312 7 1 ' '
4 0.667 0.014 0.687 7 1 ' '
5 0.291 0.065 0.320 7 4 ' '
6 0.709 0.065 0.680 6 3 ' '
7 0.812 0.167 0.486 7 1 ' '
8 0.187 0.167 0.514 7 1 ' '
9 0.562 0.180 0.207 7 3 ' '
10 0.438 0.180 0.793 6 4 ' '
11 0.511 0.188 0.165 6 1 ' '
12 0.489 0.188 0.835 7 1 ' '
13 0.820 0.209 0.435 6 3 ' '
14 0.180 0.209 0.565 6 3 ' '
15 0.320 0.293 0.062 7 4 ' '
16 0.680 0.293 0.938 7 4 ' '
17 0.014 0.312 0.333 7 1 ' '
18 0.986 0.312 0.667 7 1 ' '
19 0.065 0.320 0.291 7 4 ' '
20 0.935 0.320 0.709 6 3 ' '
21 0.312 0.335 0.011 6 1 ' '
22 0.688 0.335 0.989 7 1 ' '
23 0.793 0.438 0.180 7 4 ' '
24 0.207 0.438 0.820 7 3 ' '
25 0.835 0.489 0.188 7 1 ' '
26 0.165 0.489 0.812 6 1 ' '
27 0.167 0.514 0.187 7 1 ' '
28 0.833 0.514 0.812 7 1 ' '
29 0.209 0.565 0.180 6 3 ' '
30 0.791 0.565 0.820 7 4 ' '
31 0.687 0.667 0.014 7 1 ' '
32 0.312 0.667 0.986 7 1 ' '
33 0.938 0.680 0.293 6 4 ' '
34 0.062 0.680 0.707 7 3 ' '
35 0.989 0.688 0.335 7 1 ' '
36 0.011 0.688 0.665 6 1 ' '
37 0.680 0.709 0.065 6 3 ' '
38 0.320 0.709 0.935 6 3 ' '
39 0.180 0.793 0.438 7 4 ' '
40 0.820 0.793 0.562 7 4 ' '
41 0.486 0.812 0.167 7 1 ' '
42 0.514 0.812 0.833 7 1 ' '
43 0.435 0.820 0.209 6 3 ' '
44 0.565 0.820 0.791 7 4 ' '
45 0.188 0.835 0.489 7 1 ' '
46 0.812 0.835 0.511 6 1 ' '
47 0.707 0.938 0.320 7 3 ' '
48 0.293 0.938 0.680 7 4 ' '
49 0.665 0.989 0.312 6 1 ' '
50 0.335 0.989 0.688 7 1 ' '

_olex2_submission_special_instructions 'No special instructions were received'

