# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cu_20230606tfy_tb_115k_0m_a_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2348622'
loop_
_audit_author_name
_audit_author_address
'Wenqian Cao' 'zhejiang university'
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H48 O67 Tb12'
_chemical_formula_sum            'C96 H48 O67 Tb12'
_chemical_formula_weight         4180.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'y, x+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'-x, z+1/2, y+1/2'
'-z, -x+1/2, y+1/2'
'x, -z+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'x, z+1/2, -y+1/2'
'-z, x+1/2, -y+1/2'
'-x, -z+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x, -z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x, -z+1/2'
'z+1/2, x, y+1/2'
'-x+1/2, z, y+1/2'
'-z+1/2, -x, y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, -x, -y+1/2'
'x+1/2, z, -y+1/2'
'-z+1/2, x, -y+1/2'
'-x+1/2, -z, -y+1/2'
'y+1/2, z, x+1/2'
'-z+1/2, -y, -x+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y+1/2, z, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z'
'z+1/2, x+1/2, y'
'-x+1/2, z+1/2, y'
'-z+1/2, -x+1/2, y'
'x+1/2, -z+1/2, y'
'z+1/2, -x+1/2, -y'
'x+1/2, z+1/2, -y'
'-z+1/2, x+1/2, -y'
'-x+1/2, -z+1/2, -y'
'y+1/2, z+1/2, x'
'-z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, x'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'x, -z+1/2, -y+1/2'
'z, x+1/2, -y+1/2'
'-x, z+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'-x, -z+1/2, y+1/2'
'z, -x+1/2, y+1/2'
'x, z+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, z+1/2'
'x+1/2, -y, z+1/2'
'y+1/2, x, z+1/2'
'-z+1/2, -x, -y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, x, -y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, x, y+1/2'
'-x+1/2, -z, y+1/2'
'z+1/2, -x, y+1/2'
'x+1/2, z, y+1/2'
'-y+1/2, -z, -x+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'y+1/2, -z, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'
'-z+1/2, -x+1/2, -y'
'x+1/2, -z+1/2, -y'
'z+1/2, x+1/2, -y'
'-x+1/2, z+1/2, -y'
'-z+1/2, x+1/2, y'
'-x+1/2, -z+1/2, y'
'z+1/2, -x+1/2, y'
'x+1/2, z+1/2, y'
'-y+1/2, -z+1/2, -x'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, x'

_cell_length_a                   21.5579(5)
_cell_length_b                   21.5579(5)
_cell_length_c                   21.5579(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10018.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3731
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      67.144
_cell_measurement_theta_min      3.551
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    20.869
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1013 before and 0.0849 after correction. The Ratio of minimum to maximum transmission is 0.7093. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8735
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.969
_diffrn_reflns_theta_min         3.551
_diffrn_ambient_temperature      299.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                462
_reflns_number_total             513
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         513
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.057
_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)+(0.1231P)²+293.5249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C005-C004 = C1-C005
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C005) \\sim Ueq, Uanis(C004) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O1(0.03125)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb01 Tb 0.000000 0.37097(5) 0.000000 0.0308(6) Uani 1 8 d S T P . .
O1 O 0.000000 0.257(3) 0.000000 0.054(15) Uani 0.25 8 d S TU P . .
O2 O 0.0973(5) 0.3252(5) 0.000000 0.071(3) Uani 1 2 d S T P . .
C1 C 0.2687(9) 0.3139(12) 0.000000 0.135(9) Uani 1 2 d DS TU P . .
H1 H 0.280244 0.355431 0.000000 0.163 Uiso 1 2 calc RS T P . .
C004 C 0.1529(7) 0.3471(7) 0.000000 0.078(6) Uani 1 4 d DS TU P . .
O3 O -0.0579(3) 0.4421(3) -0.0579(3) 0.025(3) Uani 1 6 d S T P . .
C005 C 0.2026(7) 0.2974(7) 0.000000 0.085(7) Uani 1 4 d DS 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
Tb01 Tb01 3.9337(17) 129 ?
Tb01 Tb01 3.9337(17) 33_554 ?
Tb01 Tb01 3.9337(17) 74 ?
Tb01 O1 2.45(7) . ?
Tb01 O2 2.319(10) 101 ?
Tb01 O2 2.319(10) 114 ?
Tb01 O2 2.319(10) 20 ?
Tb01 O2 2.319(10) . ?
Tb01 O3 2.338(3) 99 ?
Tb01 O3 2.338(3) . ?
Tb01 O3 2.338(3) 74 ?
Tb01 O3 2.338(3) 172 ?
O2 C004 1.288(14) . ?
C1 C1 1.38(5) 6 ?
C1 H1 0.9300 . ?
C1 C005 1.468(17) . ?
C004 C005 1.517(18) . ?

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
Tb01 Tb01 Tb01 60.0 74 33_554 ?
Tb01 Tb01 Tb01 90.000(1) 129 33_554 ?
Tb01 Tb01 Tb01 60.0 129 74 ?
O1 Tb01 Tb01 135.000(1) . 33_554 ?
O1 Tb01 Tb01 135.0 . 129 ?
O1 Tb01 Tb01 135.000(2) . 74 ?
O2 Tb01 Tb01 107.53(18) 114 74 ?
O2 Tb01 Tb01 160.2(3) 20 129 ?
O2 Tb01 Tb01 160.2(3) 114 33_554 ?
O2 Tb01 Tb01 70.2(3) . 74 ?
O2 Tb01 Tb01 160.2(3) 101 74 ?
O2 Tb01 Tb01 107.53(18) 101 129 ?
O2 Tb01 Tb01 107.53(18) . 33_554 ?
O2 Tb01 Tb01 70.2(3) 114 129 ?
O2 Tb01 Tb01 107.53(18) 20 74 ?
O2 Tb01 Tb01 70.2(3) 20 33_554 ?
O2 Tb01 Tb01 107.53(18) 101 33_554 ?
O2 Tb01 Tb01 107.53(18) . 129 ?
O2 Tb01 O1 64.8(3) 20 . ?
O2 Tb01 O1 64.8(3) . . ?
O2 Tb01 O1 64.8(3) 101 . ?
O2 Tb01 O1 64.8(3) 114 . ?
O2 Tb01 O2 79.5(2) 20 101 ?
O2 Tb01 O2 129.6(5) 101 . ?
O2 Tb01 O2 79.5(2) 20 . ?
O2 Tb01 O2 129.6(5) 20 114 ?
O2 Tb01 O2 79.5(2) 101 114 ?
O2 Tb01 O2 79.5(2) 114 . ?
O2 Tb01 O3 78.3(3) 20 74 ?
O2 Tb01 O3 78.3(3) 114 99 ?
O2 Tb01 O3 139.67(16) 101 172 ?
O2 Tb01 O3 139.67(16) 101 74 ?
O2 Tb01 O3 139.67(16) . . ?
O2 Tb01 O3 139.67(16) 114 74 ?
O2 Tb01 O3 78.3(3) . 172 ?
O2 Tb01 O3 78.3(3) . 74 ?
O2 Tb01 O3 139.67(16) 114 . ?
O2 Tb01 O3 139.67(16) . 99 ?
O2 Tb01 O3 139.67(16) 20 172 ?
O2 Tb01 O3 78.3(3) 101 99 ?
O2 Tb01 O3 78.3(3) 114 172 ?
O2 Tb01 O3 139.67(16) 20 99 ?
O2 Tb01 O3 78.3(3) 20 . ?
O2 Tb01 O3 78.3(3) 101 . ?
O3 Tb01 Tb01 32.73(11) 172 129 ?
O3 Tb01 Tb01 85.0(2) 99 33_554 ?
O3 Tb01 Tb01 32.73(11) . 33_554 ?
O3 Tb01 Tb01 32.73(11) 99 129 ?
O3 Tb01 Tb01 85.0(2) 99 74 ?
O3 Tb01 Tb01 85.0(2) 74 129 ?
O3 Tb01 Tb01 85.0(2) 172 33_554 ?
O3 Tb01 Tb01 32.73(11) 74 33_554 ?
O3 Tb01 Tb01 32.73(11) 74 74 ?
O3 Tb01 Tb01 85.0(2) . 129 ?
O3 Tb01 Tb01 32.73(11) 172 74 ?
O3 Tb01 Tb01 85.0(2) . 74 ?
O3 Tb01 O1 131.0(3) 99 . ?
O3 Tb01 O1 131.0(3) . . ?
O3 Tb01 O1 131.0(3) 74 . ?
O3 Tb01 O1 131.0(3) 172 . ?
O3 Tb01 O3 64.5(3) 172 74 ?
O3 Tb01 O3 64.5(3) . 99 ?
O3 Tb01 O3 64.5(3) . 74 ?
O3 Tb01 O3 64.5(3) 172 99 ?
O3 Tb01 O3 98.0(6) 99 74 ?
O3 Tb01 O3 98.0(6) . 172 ?
C004 O2 Tb01 133.2(11) . . ?
C1 C1 H1 119.5 6 . ?
C1 C1 C005 121.0(13) 6 . ?
C005 C1 H1 119.5 . . ?
O2 C004 O2 133(2) 174 . ?
O2 C004 C005 113.4(10) 174 . ?
O2 C004 C005 113.4(10) . . ?
Tb01 O3 Tb01 114.5(2) . 33_554 ?
Tb01 O3 Tb01 114.5(2) . 170_455 ?
Tb01 O3 Tb01 114.5(2) 33_554 170_455 ?
C1 C005 C1 118(3) . 174 ?
C1 C005 C004 121.0(13) 174 . ?
C1 C005 C004 121.0(13) . . ?

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
Tb01 O2 C004 O2 0.0 . . . 174 ?
Tb01 O2 C004 C005 180.0 . . . . ?
O2 C004 C005 C1 180.0 174 . . 174 ?
O2 C004 C005 C1 180.0 . . . . ?
O2 C004 C005 C1 0.0 . . . 174 ?
O2 C004 C005 C1 0.0 174 . . . ?
C1 C1 C005 C1 0.0 6 . . 174 ?
C1 C1 C005 C004 180.0 6 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
