# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_ScBTC
_database_code_depnum_ccdc_archive 'CCDC 2154761'
loop_
_audit_author_name
_audit_author_address
'Jiaqiang Liu'
;Tianjin Univercity
China
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2022-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H18 O36 Sc6'
_chemical_absolute_configuration unk
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6

_symmetry_Int_Tables_number      161
_cell_length_a                   8.5477
_cell_length_b                   8.5477
_cell_length_c                   18.3037
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            1
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_description       block
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          1.0
_exptl_crystal_size_min          1.0
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C2(0.5) Sc1(0.333333)
 Fixed U11: O1(0.0161) C2(0.00898) C1(0.013447) C3(0.012747) Sc1(0.008623)
 Fixed U12: O1(-0.001109) C2(0) C1(0.001674) C3(-0.001617) Sc1(0.000006)
 Fixed U13: O1(0.010923) C2(0.003037) C1(0.001449) C3(0.000156) Sc1(0)
 Fixed U22: O1(0.0279) C2(0.01154) C1(0.01154) C3(0.01088) Sc1(0.00863)
 Fixed U23: O1(0.00052) C2(0.00176) C1(0.00083) C3(-0.00009) Sc1(0)
 Fixed U33: O1(0.03171) C2(0.02395) C1(0.02156) C3(0.02796) Sc1(0.01492)
 Fixed Uiso: O1(0.02524) H3(0.09) C2(0.01482) C1(0.01552) C3(0.0172) O(0)
 Sc1(0.01073)
 Fixed X: O1(-0.18424) H3(-0.62977) C2(-0.34308) C1(-0.35769) C3(-0.50352)
 O(0.37655) Sc1(0)
 Fixed Y: O1(-0.00013) H3(0.05351) C2(0.16729) C1(-0.01947) C3(0.17711)
 O(0.46389) Sc1(0)
 Fixed Z: O1(0.13508) H3(0.12309) C2(0.11244) C1(0.12019) C3(0.1152)
 O(0.18415) Sc1(0.05505)
;
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
O1 O -0.18424 -0.00013 0.13508 0.02524 Uani 1.00
H3 H -0.62977 0.05351 0.12309 0.09000 Uiso 1.00
C2 C -0.34308 0.16729 0.11244 0.01482 Uani 0.50
C1 C -0.35769 -0.01947 0.12019 0.01552 Uani 1.00
C3 C -0.50352 0.17711 0.11520 0.01720 Uani 1.00
O O 0.37655 0.46389 0.18415 0.00000 Uiso 1.00
Sc1 Sc 0.00000 0.00000 0.05505 0.01073 Uani 1.00


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
_geom_bond_publ_flag
O1 C1 1.433 . S ?
O1 Sc1 2.150 . S ?
H3 C3 1.078 . S ?
C2 C1 1.544 . S ?
C2 C3 1.416 . D ?
C2 C3 1.364 2_565 S ?
C1 O 1.416 2 S ?
C3 C2 1.364 3_455 S ?
O C1 1.416 3 S ?
O Sc1 2.062 16 S ?
Sc1 O1 2.150 2 S ?
Sc1 O1 2.150 3 S ?
Sc1 O 2.062 10_554 S ?
Sc1 O 2.062 11_444 S ?
Sc1 O 2.062 12_454 S ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Yb-BTC
_database_code_depnum_ccdc_archive 'CCDC 2154763'
loop_
_audit_author_name
_audit_author_address
'Jiaqiang Liu'
;Tianjin University
China
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2022-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         'C45 H18 O36 Yb6'
_chemical_absolute_configuration unk
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6

_symmetry_Int_Tables_number      161
_cell_length_a                   8.8607
_cell_length_b                   8.8607
_cell_length_c                   18.5702
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            1
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C2(0.5) Yb1(0.333333)
 Fixed U11: O1(0.017347) C2(0.009683) C1(0.01451) C3(0.01372) Yb1(0.009303)
 Fixed U12: O1(-0.001189) C2(-0.000017) C1(0.001796) C3(-0.001732) Yb1(0.000006)
 Fixed U13: O1(0.011553) C2(0.003216) C1(0.001513) C3(0.000156) Yb1(0)
 Fixed U22: O1(0.03008) C2(0.01245) C1(0.01245) C3(0.01172) Yb1(0.00931)
 Fixed U23: O1(0.00055) C2(0.00185) C1(0.00088) C3(-0.00009) Yb1(0)
 Fixed U33: O1(0.0328) C2(0.02477) C1(0.0223) C3(0.02893) Yb1(0.01543)
 Fixed Uiso: O1(0.02674) H3(0.09) C2(0.01563) C1(0.01642) C3(0.01812) O(0)
 Yb1(0.01135)
 Fixed X: O1(-0.19184) H3(-0.61151) C2(-0.33016) C1(-0.31985) C3(-0.49077)
 O(0.35574) Yb1(0)
 Fixed Y: O1(0.04168) H3(0.05197) C2(0.17775) C1(0.00977) C3(0.17526)
 O(0.48312) Yb1(0)
 Fixed Z: O1(0.0957) H3(0.14926) C2(0.15182) C1(0.14901) C3(0.15033)
 O(0.12602) Yb1(0.0321)
;
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
O1 O -0.19184 0.04168 0.09570 0.02674 Uani 1.00
H3 H -0.61151 0.05197 0.14926 0.09000 Uiso 1.00
C2 C -0.33016 0.17775 0.15182 0.01563 Uani 0.50
C1 C -0.31985 0.00977 0.14901 0.01642 Uani 1.00
C3 C -0.49077 0.17526 0.15033 0.01812 Uani 1.00
O O 0.35574 0.48312 0.12602 0.00000 Uiso 1.00
Yb1 Yb 0.00000 0.00000 0.03210 0.01135 Uani 1.00


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
_geom_bond_publ_flag
O1 C1 1.423 . S ?
O1 Yb1 2.247 . S ?
H3 C3 1.082 . S ?
C2 C1 1.537 . S ?
C2 C3 1.412 . S ?
C2 C3 1.379 2_565 D ?
C1 O 1.412 2 S ?
C3 C2 1.379 3_455 D ?
O C1 1.412 3 S ?
O Yb1 2.198 16 S ?
Yb1 O1 2.247 2 S ?
Yb1 O1 2.247 3 S ?
Yb1 O 2.198 10_554 S ?
Yb1 O 2.198 12_454 S ?
Yb1 O 2.198 11_444 S ?

_olex2_submission_special_instructions 'No special instructions were received'
